REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1d4c_1_D DATA FIRST_RESID 1 DATA SEQUENCE APEVLADFHG EMGGCDSCHV SDKGGVTNDN LTHENGQCVS CHGDLKELAA DATA SEQUENCE AAPKDKVSPH KSHLIGEIAC TSCHKGHEKS VAYCDACHSF GFDMPFGGKW DATA SEQUENCE ERKFVPVDAD KAAQDKAIAA GVKETTDVVI IGSGGAGLAA AVSARDAGAK DATA SEQUENCE VILLEKEPIP GGNTKLAAGG MNAAETKPQA KLGIEDKKQI MIDDTMKGGR DATA SEQUENCE NINDPELVKV LANNSSDSID WLTSMGADMT DVGRMGGASV NRSHRPTGGA DATA SEQUENCE GVGAHVAQVL WDNAVKRGTD IRLNSRVVRI LEDASGKVTG VLVKGEYTGY DATA SEQUENCE YVIKADAVVI AAGGFAKNNE RVSKYDPKLK GFKATNHPGA TGDGLDVALQ DATA SEQUENCE AGAATRDLEY IQAHPTYSPA GGVMITEAVR GNGAIVVNRE GNRFMNEITT DATA SEQUENCE RDKASAAILQ QKGESAYLVF DDSIRKSLKA IEGYVHLNIV KEGKTIEELA DATA SEQUENCE KQIDVPAAEL AKTVTAYNGF VKSGKDAQFE RPDLPRELVV APFYALEIAP DATA SEQUENCE AVHHTMGGLV IDTKAEVKSE KTGKPITGLY AAGEVTGGVH GANRLGGNAI DATA SEQUENCE SDIVTYGRIA GASAAKFAKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.666 177.584 0.136 0.000 1.274 1 A CA 0.000 52.099 52.037 0.104 0.000 0.836 1 A CB 0.000 19.051 19.000 0.086 0.000 0.831 2 P HA 0.693 nan 4.420 nan 0.000 0.291 2 P C -0.212 177.309 177.300 0.369 0.000 1.378 2 P CA 0.301 63.542 63.100 0.236 0.000 0.853 2 P CB 1.329 33.188 31.700 0.266 0.000 1.002 3 E N 1.374 121.750 120.200 0.293 0.000 4.017 3 E HA 0.496 4.846 4.350 0.000 0.000 0.205 3 E C -0.372 176.428 176.600 0.334 0.000 1.054 3 E CA -0.438 56.224 56.400 0.437 0.000 1.398 3 E CB 0.382 30.251 29.700 0.283 0.000 1.164 3 E HN 0.463 nan 8.360 nan 0.000 0.445 4 V N -2.196 117.731 119.914 0.021 0.000 2.777 4 V HA 0.508 4.628 4.120 0.000 0.000 0.306 4 V C 1.290 177.000 176.094 -0.640 0.000 1.112 4 V CA -0.918 61.277 62.300 -0.176 0.000 0.917 4 V CB 1.238 33.038 31.823 -0.038 0.000 1.018 4 V HN 0.332 nan 8.190 nan 0.000 0.426 5 L N 2.948 123.702 121.223 -0.781 0.000 2.026 5 L HA -0.335 4.005 4.340 0.000 0.000 0.231 5 L C 2.820 179.479 176.870 -0.352 0.000 1.095 5 L CA 3.311 57.743 54.840 -0.681 0.000 0.810 5 L CB -0.631 41.217 42.059 -0.352 0.000 0.909 5 L HN 1.064 nan 8.230 nan 0.000 0.444 6 A N -0.667 121.953 122.820 -0.334 0.000 1.917 6 A HA -0.280 4.040 4.320 0.000 0.000 0.219 6 A C 1.806 179.356 177.584 -0.057 0.000 1.182 6 A CA 2.225 54.116 52.037 -0.243 0.000 0.633 6 A CB -0.666 18.037 19.000 -0.495 0.000 0.819 6 A HN 0.557 nan 8.150 nan 0.000 0.448 7 D N -1.094 119.271 120.400 -0.059 0.000 2.104 7 D HA -0.161 4.479 4.640 0.000 0.000 0.194 7 D C 1.605 177.943 176.300 0.064 0.000 0.994 7 D CA 1.411 55.424 54.000 0.023 0.000 0.830 7 D CB -0.566 40.258 40.800 0.040 0.000 0.959 7 D HN 0.518 nan 8.370 nan 0.000 0.452 8 F N 0.679 120.553 119.950 -0.127 0.000 2.250 8 F HA -0.206 4.321 4.527 0.000 0.000 0.301 8 F C 1.911 177.693 175.800 -0.031 0.000 1.077 8 F CA 1.497 59.470 58.000 -0.045 0.000 1.348 8 F CB -0.008 38.929 39.000 -0.105 0.000 1.040 8 F HN 0.038 nan 8.300 nan 0.000 0.509 9 H N -1.056 118.008 119.070 -0.010 0.000 2.562 9 H HA 0.227 4.783 4.556 0.000 0.000 0.267 9 H C 2.365 177.650 175.328 -0.071 0.000 0.959 9 H CA 0.583 56.600 56.048 -0.051 0.000 1.204 9 H CB -0.573 29.194 29.762 0.008 0.000 1.430 9 H HN 0.304 nan 8.280 nan 0.000 0.545 10 G N 1.024 109.856 108.800 0.053 0.000 2.459 10 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 10 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 10 G C 1.107 175.998 174.900 -0.015 0.000 1.183 10 G CA 0.476 45.596 45.100 0.033 0.000 0.776 10 G HN 0.385 nan 8.290 nan 0.000 0.552 11 E N 0.081 120.243 120.200 -0.065 0.000 2.385 11 E HA 0.092 4.442 4.350 0.000 0.000 0.201 11 E C 1.072 177.585 176.600 -0.144 0.000 1.250 11 E CA 0.466 56.803 56.400 -0.104 0.000 1.104 11 E CB -0.142 29.466 29.700 -0.153 0.000 1.174 11 E HN 0.561 nan 8.360 nan 0.000 0.461 12 M N -2.587 116.945 119.600 -0.113 0.000 1.681 12 M HA 0.124 4.604 4.480 0.000 0.000 0.257 12 M C 1.394 177.662 176.300 -0.053 0.000 0.989 12 M CA 0.670 55.904 55.300 -0.110 0.000 0.992 12 M CB 1.231 33.734 32.600 -0.163 0.000 1.904 12 M HN 0.181 nan 8.290 nan 0.000 0.692 13 G N -0.610 108.178 108.800 -0.019 0.000 2.524 13 G HA2 0.496 4.456 3.960 0.000 0.000 0.165 13 G HA3 0.496 4.456 3.960 0.000 0.000 0.165 13 G C 0.681 175.594 174.900 0.022 0.000 1.427 13 G CA 0.720 45.821 45.100 0.002 0.000 0.794 13 G HN 0.607 nan 8.290 nan 0.000 1.024 14 G N -0.667 108.154 108.800 0.035 0.000 2.979 14 G HA2 -0.246 3.714 3.960 0.000 0.000 0.238 14 G HA3 -0.246 3.714 3.960 0.000 0.000 0.238 14 G C 0.944 175.896 174.900 0.087 0.000 1.805 14 G CA 0.661 45.793 45.100 0.052 0.000 1.389 14 G HN 0.969 nan 8.290 nan 0.000 0.517 15 C N 0.089 119.448 119.300 0.097 0.000 3.721 15 C HA 0.356 4.816 4.460 0.000 0.000 0.562 15 C C 2.079 177.164 174.990 0.158 0.000 1.399 15 C CA 0.944 60.057 59.018 0.159 0.000 2.478 15 C CB -0.163 27.658 27.740 0.135 0.000 3.668 15 C HN 0.647 nan 8.230 nan 0.000 0.565 16 D N 2.032 122.493 120.400 0.103 0.000 2.104 16 D HA -0.133 4.507 4.640 0.000 0.000 0.194 16 D C 1.988 178.350 176.300 0.103 0.000 0.994 16 D CA 1.785 55.844 54.000 0.098 0.000 0.830 16 D CB -0.455 40.387 40.800 0.068 0.000 0.959 16 D HN 0.298 nan 8.370 nan 0.000 0.452 17 S N -0.698 115.045 115.700 0.072 0.000 2.490 17 S HA -0.319 4.151 4.470 0.000 0.000 0.291 17 S C 1.958 176.567 174.600 0.015 0.000 1.182 17 S CA 1.768 59.996 58.200 0.047 0.000 1.215 17 S CB -0.519 62.715 63.200 0.056 0.000 1.176 17 S HN 0.488 nan 8.310 nan 0.000 0.440 18 C N -1.336 117.938 119.300 -0.043 0.000 2.563 18 C HA 0.317 4.777 4.460 0.000 0.000 0.346 18 C C 0.888 175.796 174.990 -0.136 0.000 1.334 18 C CA -0.748 58.171 59.018 -0.165 0.000 1.938 18 C CB -0.761 26.781 27.740 -0.330 0.000 2.445 18 C HN 0.551 nan 8.230 nan 0.000 0.541 19 H N 1.161 120.297 119.070 0.110 0.000 2.525 19 H HA 0.223 4.779 4.556 0.000 0.000 0.339 19 H C 1.201 176.494 175.328 -0.058 0.000 1.109 19 H CA 0.103 56.182 56.048 0.051 0.000 1.352 19 H CB 1.248 31.018 29.762 0.013 0.000 1.461 19 H HN -0.014 nan 8.280 nan 0.000 0.533 20 V N 1.935 121.691 119.914 -0.264 0.000 2.332 20 V HA -0.190 3.930 4.120 0.000 0.000 0.248 20 V C 1.469 177.476 176.094 -0.145 0.000 1.055 20 V CA 1.670 63.657 62.300 -0.522 0.000 1.038 20 V CB -0.422 31.035 31.823 -0.609 0.000 0.651 20 V HN 0.586 nan 8.190 nan 0.000 0.450 21 S N 0.429 116.096 115.700 -0.055 0.000 2.608 21 S HA 0.210 4.680 4.470 0.000 0.000 0.291 21 S C 0.901 175.512 174.600 0.018 0.000 1.146 21 S CA -0.171 58.015 58.200 -0.024 0.000 1.043 21 S CB 1.447 64.624 63.200 -0.039 0.000 1.037 21 S HN 0.613 nan 8.310 nan 0.000 0.520 22 D N 2.818 123.227 120.400 0.015 0.000 2.347 22 D HA 0.021 4.661 4.640 0.000 0.000 0.215 22 D C 1.686 177.996 176.300 0.015 0.000 0.976 22 D CA 1.118 55.135 54.000 0.029 0.000 0.884 22 D CB -0.410 40.404 40.800 0.023 0.000 0.915 22 D HN 0.546 nan 8.370 nan 0.000 0.526 23 K N 1.093 121.488 120.400 -0.009 0.000 1.991 23 K HA 0.344 4.664 4.320 0.000 0.000 0.207 23 K C 1.486 178.052 176.600 -0.056 0.000 1.045 23 K CA 1.480 57.750 56.287 -0.029 0.000 0.937 23 K CB -1.121 31.355 32.500 -0.040 0.000 0.720 23 K HN 0.715 nan 8.250 nan 0.000 0.438 24 G N -3.149 105.594 108.800 -0.095 0.000 2.408 24 G HA2 0.495 4.455 3.960 0.000 0.000 0.682 24 G HA3 0.495 4.455 3.960 0.000 0.000 0.682 24 G C 0.491 175.173 174.900 -0.365 0.000 1.303 24 G CA 0.033 44.974 45.100 -0.264 0.000 0.966 24 G HN 2.032 nan 8.290 nan 0.000 0.560 25 G N -2.522 105.855 108.800 -0.704 0.000 2.570 25 G HA2 0.540 4.500 3.960 0.000 0.000 0.686 25 G HA3 0.540 4.500 3.960 0.000 0.000 0.686 25 G C 0.069 174.843 174.900 -0.209 0.000 1.257 25 G CA 0.541 45.427 45.100 -0.357 0.000 0.846 25 G HN 2.430 nan 8.290 nan 0.000 0.627 26 V N -2.720 117.168 119.914 -0.043 0.000 3.193 26 V HA 0.950 5.070 4.120 0.000 0.000 0.320 26 V C 1.162 177.271 176.094 0.025 0.000 1.112 26 V CA 0.706 63.037 62.300 0.052 0.000 1.026 26 V CB 1.714 33.559 31.823 0.038 0.000 1.128 26 V HN 2.123 nan 8.190 nan 0.000 0.452 27 T N -1.854 112.716 114.554 0.028 0.000 3.043 27 T HA 0.349 4.699 4.350 0.000 0.000 0.272 27 T C 0.202 174.913 174.700 0.018 0.000 0.990 27 T CA 0.379 62.484 62.100 0.008 0.000 0.897 27 T CB -1.246 67.612 68.868 -0.017 0.000 1.111 27 T HN 1.236 nan 8.240 nan 0.000 0.529 28 N N -0.831 117.897 118.700 0.046 0.000 3.227 28 N HA 0.204 4.944 4.740 0.000 0.000 0.241 28 N C -1.178 174.403 175.510 0.119 0.000 1.480 28 N CA -0.773 52.312 53.050 0.058 0.000 0.886 28 N CB 0.646 39.157 38.487 0.040 0.000 1.406 28 N HN -0.215 nan 8.380 nan 0.000 0.514 29 D N -0.496 120.000 120.400 0.160 0.000 2.350 29 D HA 0.027 4.667 4.640 0.000 0.000 0.213 29 D C 0.359 176.796 176.300 0.227 0.000 1.031 29 D CA 0.271 54.437 54.000 0.275 0.000 0.861 29 D CB -0.032 40.930 40.800 0.270 0.000 0.926 29 D HN 0.380 nan 8.370 nan 0.000 0.520 30 N N 0.708 119.494 118.700 0.142 0.000 2.354 30 N HA -0.047 4.693 4.740 0.000 0.000 0.179 30 N C 0.760 176.313 175.510 0.071 0.000 1.021 30 N CA 0.156 53.275 53.050 0.114 0.000 0.887 30 N CB 0.125 38.673 38.487 0.102 0.000 0.974 30 N HN -0.002 nan 8.380 nan 0.000 0.437 31 L N 0.597 121.847 121.223 0.045 0.000 3.598 31 L HA -0.233 4.107 4.340 0.000 0.000 0.422 31 L C 1.297 178.179 176.870 0.020 0.000 1.262 31 L CA 0.599 55.433 54.840 -0.009 0.000 0.889 31 L CB -2.352 39.651 42.059 -0.094 0.000 1.857 31 L HN 0.253 nan 8.230 nan 0.000 0.858 32 T N -4.265 110.318 114.554 0.050 0.000 2.555 32 T HA -0.295 4.055 4.350 0.000 0.000 0.264 32 T C 1.556 176.287 174.700 0.050 0.000 1.083 32 T CA 1.538 63.669 62.100 0.051 0.000 1.179 32 T CB -0.428 68.478 68.868 0.063 0.000 0.863 32 T HN 0.627 nan 8.240 nan 0.000 0.412 33 H N 1.852 120.913 119.070 -0.014 0.000 2.352 33 H HA -0.094 4.462 4.556 0.000 0.000 0.299 33 H C 2.184 177.478 175.328 -0.056 0.000 1.097 33 H CA 2.085 58.119 56.048 -0.024 0.000 1.311 33 H CB -0.157 29.599 29.762 -0.009 0.000 1.377 33 H HN 0.411 nan 8.280 nan 0.000 0.504 34 E N 0.193 120.425 120.200 0.053 0.000 2.204 34 E HA -0.111 4.239 4.350 0.000 0.000 0.195 34 E C 1.979 178.522 176.600 -0.094 0.000 0.990 34 E CA 1.119 57.474 56.400 -0.075 0.000 0.821 34 E CB -0.076 29.539 29.700 -0.142 0.000 0.750 34 E HN 0.578 nan 8.360 nan 0.000 0.477 35 N N -0.585 118.077 118.700 -0.064 0.000 2.197 35 N HA -0.016 4.724 4.740 0.000 0.000 0.184 35 N C 1.866 177.335 175.510 -0.068 0.000 1.030 35 N CA 1.082 54.100 53.050 -0.052 0.000 0.851 35 N CB -0.443 38.029 38.487 -0.024 0.000 1.003 35 N HN 0.219 nan 8.380 nan 0.000 0.430 36 G N 1.206 109.951 108.800 -0.091 0.000 2.556 36 G HA2 -0.332 3.628 3.960 0.000 0.000 0.220 36 G HA3 -0.332 3.628 3.960 0.000 0.000 0.220 36 G C 1.432 176.251 174.900 -0.135 0.000 1.156 36 G CA 0.920 45.951 45.100 -0.116 0.000 0.766 36 G HN 0.209 nan 8.290 nan 0.000 0.583 37 Q N -0.104 119.583 119.800 -0.188 0.000 2.135 37 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 37 Q C 2.888 178.850 176.000 -0.062 0.000 0.981 37 Q CA 1.420 57.136 55.803 -0.145 0.000 0.856 37 Q CB -0.890 27.751 28.738 -0.161 0.000 0.902 37 Q HN 0.602 nan 8.270 nan 0.000 0.425 38 C N -0.469 118.809 119.300 -0.038 0.000 2.462 38 C HA -0.077 4.383 4.460 0.000 0.000 0.278 38 C C 2.867 177.901 174.990 0.074 0.000 1.253 38 C CA 0.521 59.569 59.018 0.049 0.000 1.713 38 C CB -1.127 26.622 27.740 0.015 0.000 2.049 38 C HN 0.264 nan 8.230 nan 0.000 0.477 39 V N 0.800 120.720 119.914 0.009 0.000 2.332 39 V HA -0.249 3.871 4.120 0.000 0.000 0.248 39 V C 2.573 178.659 176.094 -0.014 0.000 1.055 39 V CA 2.311 64.610 62.300 -0.001 0.000 1.038 39 V CB -1.037 30.771 31.823 -0.025 0.000 0.651 39 V HN 0.587 nan 8.190 nan 0.000 0.450 40 S N -0.977 114.699 115.700 -0.040 0.000 2.380 40 S HA -0.299 4.171 4.470 0.000 0.000 0.229 40 S C 1.795 176.355 174.600 -0.068 0.000 1.050 40 S CA 2.294 60.460 58.200 -0.057 0.000 1.100 40 S CB -0.435 62.721 63.200 -0.073 0.000 0.984 40 S HN 0.717 nan 8.310 nan 0.000 0.434 41 C N -0.434 118.807 119.300 -0.097 0.000 2.673 41 C HA 0.270 4.730 4.460 0.000 0.000 0.264 41 C C 1.570 176.409 174.990 -0.252 0.000 1.304 41 C CA -0.360 58.537 59.018 -0.201 0.000 1.727 41 C CB -0.982 26.562 27.740 -0.327 0.000 1.932 41 C HN 0.614 nan 8.230 nan 0.000 0.563 42 H N -0.291 118.764 119.070 -0.025 0.000 3.233 42 H HA 0.319 4.875 4.556 0.000 0.000 0.263 42 H C 1.213 176.510 175.328 -0.051 0.000 1.168 42 H CA 1.084 57.113 56.048 -0.031 0.000 1.159 42 H CB 0.781 30.522 29.762 -0.035 0.000 1.593 42 H HN 0.483 nan 8.280 nan 0.000 0.580 43 G N 2.070 110.901 108.800 0.052 0.000 2.661 43 G HA2 -0.160 3.800 3.960 0.000 0.000 0.685 43 G HA3 -0.160 3.800 3.960 0.000 0.000 0.685 43 G C -1.058 173.831 174.900 -0.019 0.000 1.298 43 G CA -0.261 44.842 45.100 0.004 0.000 0.855 43 G HN 0.360 nan 8.290 nan 0.000 0.560 44 D N -1.225 119.152 120.400 -0.039 0.000 2.525 44 D HA 0.590 5.230 4.640 0.000 0.000 0.249 44 D C 1.857 178.110 176.300 -0.079 0.000 1.072 44 D CA -0.815 53.154 54.000 -0.050 0.000 1.067 44 D CB 0.479 41.260 40.800 -0.032 0.000 1.282 44 D HN 0.456 nan 8.370 nan 0.000 0.587 45 L N -0.607 120.571 121.223 -0.076 0.000 2.089 45 L HA -0.272 4.068 4.340 0.000 0.000 0.213 45 L C 2.628 179.466 176.870 -0.054 0.000 1.079 45 L CA 2.632 57.424 54.840 -0.081 0.000 0.758 45 L CB -0.838 41.191 42.059 -0.049 0.000 0.891 45 L HN 0.726 nan 8.230 nan 0.000 0.433 46 K N -0.174 120.205 120.400 -0.036 0.000 2.167 46 K HA -0.140 4.180 4.320 0.000 0.000 0.203 46 K C 1.777 178.362 176.600 -0.025 0.000 1.052 46 K CA 1.157 57.431 56.287 -0.023 0.000 0.956 46 K CB -0.521 31.971 32.500 -0.014 0.000 0.735 46 K HN 0.456 nan 8.250 nan 0.000 0.451 47 E N 0.346 120.526 120.200 -0.033 0.000 2.031 47 E HA -0.073 4.277 4.350 0.000 0.000 0.193 47 E C 2.152 178.730 176.600 -0.036 0.000 0.994 47 E CA 1.206 57.589 56.400 -0.030 0.000 0.800 47 E CB -0.207 29.476 29.700 -0.029 0.000 0.752 47 E HN 0.421 nan 8.360 nan 0.000 0.447 48 L N 0.396 121.574 121.223 -0.076 0.000 2.042 48 L HA -0.198 4.142 4.340 0.000 0.000 0.210 48 L C 2.478 179.345 176.870 -0.005 0.000 1.076 48 L CA 1.163 55.938 54.840 -0.108 0.000 0.749 48 L CB -0.371 41.464 42.059 -0.373 0.000 0.893 48 L HN 0.162 nan 8.230 nan 0.000 0.432 49 A N -0.766 122.055 122.820 0.002 0.000 2.067 49 A HA 0.070 4.390 4.320 0.000 0.000 0.217 49 A C 2.428 180.015 177.584 0.004 0.000 1.156 49 A CA 1.077 53.129 52.037 0.024 0.000 0.683 49 A CB -0.341 18.667 19.000 0.014 0.000 0.808 49 A HN 0.390 nan 8.150 nan 0.000 0.455 50 A N 0.112 122.930 122.820 -0.004 0.000 1.898 50 A HA 0.261 4.581 4.320 0.000 0.000 0.216 50 A C 2.063 179.645 177.584 -0.003 0.000 1.181 50 A CA 1.450 53.483 52.037 -0.006 0.000 0.620 50 A CB -0.729 18.267 19.000 -0.007 0.000 0.819 50 A HN 1.052 nan 8.150 nan 0.000 0.442 51 A N -1.215 121.606 122.820 0.002 0.000 2.346 51 A HA 0.612 4.932 4.320 0.000 0.000 0.242 51 A C 0.629 178.221 177.584 0.013 0.000 1.323 51 A CA 0.995 53.036 52.037 0.007 0.000 0.940 51 A CB -1.281 17.727 19.000 0.012 0.000 0.943 51 A HN 1.645 nan 8.150 nan 0.000 0.501 52 A N -0.373 122.449 122.820 0.004 0.000 0.000 52 A HA 0.811 5.131 4.320 0.000 0.000 0.000 52 A C -3.363 nan 177.584 nan 0.000 0.000 52 A CA -0.659 51.373 52.037 -0.009 0.000 0.000 52 A CB 0.816 19.805 19.000 -0.018 0.000 0.000 52 A HN 0.412 nan 8.150 nan 0.000 0.000 53 P HA 0.504 nan 4.420 nan 0.000 0.000 53 P C -1.184 176.080 177.300 -0.059 0.000 0.000 53 P CA 0.055 63.131 63.100 -0.041 0.000 0.000 53 P CB 1.265 32.945 31.700 -0.033 0.000 0.000 54 K N 0.078 120.448 120.400 -0.051 0.000 2.477 54 K HA 0.340 4.661 4.320 0.000 0.000 0.275 54 K C 0.956 177.514 176.600 -0.070 0.000 1.054 54 K CA 1.989 58.241 56.287 -0.059 0.000 1.135 54 K CB -2.145 nan 32.500 nan 0.000 0.854 54 K HN 1.188 nan 8.250 nan 0.000 0.484 55 D N -2.150 118.185 120.400 -0.107 0.000 2.619 55 D HA 0.122 4.762 4.640 0.000 0.000 0.181 55 D C 0.470 176.671 176.300 -0.165 0.000 0.913 55 D CA 2.146 56.067 54.000 -0.132 0.000 0.996 55 D CB -2.289 38.468 40.800 -0.072 0.000 1.043 55 D HN 1.846 nan 8.370 nan 0.000 0.466 56 K N -0.416 119.893 120.400 -0.152 0.000 2.482 56 K HA 0.896 5.216 4.320 0.000 0.000 0.257 56 K C -0.058 176.446 176.600 -0.160 0.000 0.969 56 K CA 0.272 56.471 56.287 -0.147 0.000 0.842 56 K CB 1.879 34.325 32.500 -0.090 0.000 1.359 56 K HN 1.146 nan 8.250 nan 0.000 0.441 57 V N 2.258 122.065 119.914 -0.179 0.000 2.439 57 V HA 0.412 4.532 4.120 0.000 0.000 0.271 57 V C 0.563 176.574 176.094 -0.139 0.000 1.040 57 V CA -0.031 62.131 62.300 -0.230 0.000 1.002 57 V CB 0.741 32.286 31.823 -0.464 0.000 1.000 57 V HN 0.868 nan 8.190 nan 0.000 0.477 58 S N 7.008 122.618 115.700 -0.149 0.000 2.568 58 S HA 0.597 5.067 4.470 0.000 0.000 0.302 58 S C -1.500 172.907 174.600 -0.321 0.000 1.082 58 S CA -1.588 56.489 58.200 -0.206 0.000 1.009 58 S CB 2.162 65.256 63.200 -0.177 0.000 1.069 58 S HN 0.555 nan 8.310 nan 0.000 0.500 59 P HA 0.010 nan 4.420 nan 0.000 0.229 59 P C 0.389 177.478 177.300 -0.352 0.000 1.160 59 P CA 1.041 63.777 63.100 -0.605 0.000 0.777 59 P CB -0.268 30.820 31.700 -1.019 0.000 0.814 60 H N 0.081 119.026 119.070 -0.209 0.000 2.547 60 H HA 0.104 4.660 4.556 0.000 0.000 0.266 60 H C 0.742 176.005 175.328 -0.108 0.000 0.988 60 H CA 0.074 56.040 56.048 -0.137 0.000 1.147 60 H CB 0.074 29.774 29.762 -0.103 0.000 1.365 60 H HN 0.220 nan 8.280 nan 0.000 0.589 61 K N 0.676 121.059 120.400 -0.029 0.000 2.637 61 K HA 0.416 4.736 4.320 0.000 0.000 0.248 61 K C -1.210 175.344 176.600 -0.077 0.000 0.971 61 K CA -0.629 55.635 56.287 -0.038 0.000 0.858 61 K CB 2.010 34.493 32.500 -0.028 0.000 1.170 61 K HN 0.065 nan 8.250 nan 0.000 0.443 62 S N 1.239 116.888 115.700 -0.084 0.000 2.851 62 S HA 0.331 4.801 4.470 0.000 0.000 0.317 62 S C 0.280 174.831 174.600 -0.081 0.000 1.144 62 S CA -0.655 57.455 58.200 -0.151 0.000 0.862 62 S CB 0.366 63.431 63.200 -0.225 0.000 1.259 62 S HN 0.884 nan 8.310 nan 0.000 0.564 63 H N -0.754 118.338 119.070 0.037 0.000 2.551 63 H HA 0.525 5.081 4.556 0.000 0.000 0.271 63 H C 0.099 175.439 175.328 0.019 0.000 0.984 63 H CA -0.617 55.450 56.048 0.032 0.000 1.164 63 H CB -0.731 29.063 29.762 0.054 0.000 1.437 63 H HN 0.303 nan 8.280 nan 0.000 0.550 64 L N 1.644 122.874 121.223 0.011 0.000 2.461 64 L HA 0.137 4.477 4.340 0.000 0.000 0.272 64 L C 0.336 177.187 176.870 -0.032 0.000 1.197 64 L CA -0.701 54.164 54.840 0.042 0.000 0.836 64 L CB 0.360 42.404 42.059 -0.025 0.000 1.105 64 L HN 0.296 nan 8.230 nan 0.000 0.477 65 I N -0.358 120.156 120.570 -0.093 0.000 2.924 65 I HA 0.915 5.085 4.170 0.000 0.000 0.316 65 I C 0.744 176.610 176.117 -0.418 0.000 1.014 65 I CA 0.029 61.215 61.300 -0.189 0.000 1.106 65 I CB 1.111 39.017 38.000 -0.156 0.000 1.311 65 I HN 0.747 nan 8.210 nan 0.000 0.502 66 G N 2.058 110.510 108.800 -0.579 0.000 2.539 66 G HA2 -0.175 3.785 3.960 0.000 0.000 0.256 66 G HA3 -0.175 3.785 3.960 0.000 0.000 0.256 66 G C -0.384 174.191 174.900 -0.540 0.000 1.233 66 G CA -0.015 44.401 45.100 -1.139 0.000 0.936 66 G HN 0.916 nan 8.290 nan 0.000 0.571 67 E N 0.649 120.583 120.200 -0.444 0.000 2.052 67 E HA 0.375 4.725 4.350 0.000 0.000 0.283 67 E C 0.012 176.532 176.600 -0.134 0.000 1.071 67 E CA -0.386 55.960 56.400 -0.090 0.000 0.851 67 E CB 1.189 30.990 29.700 0.167 0.000 1.066 67 E HN 0.762 nan 8.360 nan 0.000 0.396 68 I N 1.878 122.383 120.570 -0.108 0.000 2.377 68 I HA 0.303 4.474 4.170 0.000 0.000 0.282 68 I C 0.068 176.148 176.117 -0.062 0.000 1.091 68 I CA -0.684 60.551 61.300 -0.109 0.000 1.207 68 I CB 0.279 38.202 38.000 -0.127 0.000 1.429 68 I HN 0.328 nan 8.210 nan 0.000 0.491 69 A N 4.851 127.645 122.820 -0.045 0.000 2.536 69 A HA 0.096 4.416 4.320 0.000 0.000 0.234 69 A C 1.406 178.979 177.584 -0.019 0.000 1.076 69 A CA 0.384 52.410 52.037 -0.018 0.000 0.769 69 A CB -0.193 18.808 19.000 0.001 0.000 1.020 69 A HN 0.948 nan 8.150 nan 0.000 0.508 70 C N -0.160 119.140 119.300 -0.001 0.000 2.475 70 C HA -0.041 4.419 4.460 0.000 0.000 0.279 70 C C 2.842 177.853 174.990 0.035 0.000 1.322 70 C CA 1.089 60.124 59.018 0.028 0.000 1.734 70 C CB -1.743 26.037 27.740 0.066 0.000 2.005 70 C HN 0.976 nan 8.230 nan 0.000 0.495 71 T N 1.152 115.719 114.554 0.022 0.000 2.849 71 T HA -0.207 4.143 4.350 0.000 0.000 0.270 71 T C 1.722 176.452 174.700 0.049 0.000 1.066 71 T CA 1.791 63.907 62.100 0.027 0.000 1.130 71 T CB -0.792 68.067 68.868 -0.015 0.000 0.864 71 T HN 0.658 nan 8.240 nan 0.000 0.481 72 S N -0.113 115.606 115.700 0.031 0.000 2.493 72 S HA -0.100 4.370 4.470 0.000 0.000 0.243 72 S C 1.763 176.413 174.600 0.083 0.000 0.991 72 S CA 0.882 59.106 58.200 0.040 0.000 0.957 72 S CB -0.996 62.172 63.200 -0.053 0.000 0.756 72 S HN 0.754 nan 8.310 nan 0.000 0.521 73 C N -0.733 118.580 119.300 0.022 0.000 3.484 73 C HA 0.393 4.853 4.460 0.000 0.000 0.543 73 C C 0.190 175.161 174.990 -0.032 0.000 1.395 73 C CA -0.669 58.345 59.018 -0.006 0.000 2.412 73 C CB -0.423 27.201 27.740 -0.193 0.000 3.532 73 C HN 0.561 nan 8.230 nan 0.000 0.584 74 H N 2.656 121.761 119.070 0.059 0.000 2.685 74 H HA 0.355 4.911 4.556 0.000 0.000 0.286 74 H C -0.316 175.013 175.328 0.002 0.000 1.102 74 H CA 0.357 56.422 56.048 0.029 0.000 1.254 74 H CB 0.448 30.204 29.762 -0.010 0.000 1.397 74 H HN 0.334 nan 8.280 nan 0.000 0.473 75 K N 1.456 121.932 120.400 0.127 0.000 2.110 75 K HA 0.249 4.569 4.320 0.000 0.000 0.263 75 K C 1.209 177.797 176.600 -0.021 0.000 0.975 75 K CA -0.498 55.830 56.287 0.068 0.000 0.895 75 K CB 2.280 34.840 32.500 0.100 0.000 1.060 75 K HN 0.640 nan 8.250 nan 0.000 0.448 76 G N 1.456 110.196 108.800 -0.099 0.000 2.499 76 G HA2 -0.143 3.817 3.960 0.000 0.000 0.213 76 G HA3 -0.143 3.817 3.960 0.000 0.000 0.213 76 G C 0.772 175.459 174.900 -0.355 0.000 1.230 76 G CA 0.208 45.116 45.100 -0.320 0.000 0.813 76 G HN 0.638 nan 8.290 nan 0.000 0.542 77 H N 0.893 119.978 119.070 0.025 0.000 2.547 77 H HA 0.216 4.772 4.556 0.000 0.000 0.274 77 H C 0.105 175.459 175.328 0.043 0.000 1.024 77 H CA 0.701 56.769 56.048 0.033 0.000 1.155 77 H CB 0.331 30.122 29.762 0.048 0.000 1.344 77 H HN 0.489 nan 8.280 nan 0.000 0.598 78 E N 1.070 121.334 120.200 0.107 0.000 2.335 78 E HA 0.159 4.509 4.350 0.000 0.000 0.280 78 E C -0.928 175.730 176.600 0.098 0.000 0.918 78 E CA -0.815 55.648 56.400 0.105 0.000 0.765 78 E CB 2.065 31.835 29.700 0.117 0.000 1.218 78 E HN -0.052 nan 8.360 nan 0.000 0.425 79 K N 1.689 122.152 120.400 0.105 0.000 2.548 79 K HA -0.001 4.319 4.320 0.000 0.000 0.277 79 K C -0.355 176.325 176.600 0.132 0.000 1.001 79 K CA 0.736 57.100 56.287 0.129 0.000 1.102 79 K CB 0.328 32.897 32.500 0.114 0.000 0.848 79 K HN 0.386 nan 8.250 nan 0.000 0.487 80 S N 1.603 117.406 115.700 0.171 0.000 2.554 80 S HA 0.351 4.821 4.470 0.000 0.000 0.278 80 S C -0.386 174.315 174.600 0.169 0.000 1.242 80 S CA -0.978 57.327 58.200 0.175 0.000 1.051 80 S CB 1.231 64.573 63.200 0.237 0.000 0.986 80 S HN 0.334 nan 8.310 nan 0.000 0.502 81 V N 1.440 121.460 119.914 0.177 0.000 2.656 81 V HA 0.700 4.820 4.120 0.000 0.000 0.307 81 V C 0.102 176.339 176.094 0.238 0.000 1.051 81 V CA -1.331 61.107 62.300 0.230 0.000 0.893 81 V CB 1.402 33.425 31.823 0.334 0.000 0.999 81 V HN 0.966 nan 8.190 nan 0.000 0.426 82 A N 2.490 125.450 122.820 0.233 0.000 2.491 82 A HA 0.321 4.641 4.320 0.000 0.000 0.261 82 A C 0.711 178.462 177.584 0.279 0.000 1.101 82 A CA -0.019 52.138 52.037 0.199 0.000 0.772 82 A CB -0.401 18.762 19.000 0.271 0.000 1.043 82 A HN 1.012 nan 8.150 nan 0.000 0.501 83 Y N 2.564 122.953 120.300 0.149 0.000 2.139 83 Y HA -0.392 4.159 4.550 0.000 0.000 0.282 83 Y C 2.393 178.288 175.900 -0.007 0.000 1.179 83 Y CA 2.600 60.781 58.100 0.136 0.000 1.161 83 Y CB -0.371 38.159 38.460 0.117 0.000 0.970 83 Y HN 0.759 nan 8.280 nan 0.000 0.511 84 C N 0.203 119.615 119.300 0.187 0.000 2.391 84 C HA -0.301 4.159 4.460 0.000 0.000 0.276 84 C C 2.234 177.225 174.990 0.002 0.000 1.191 84 C CA 1.141 60.280 59.018 0.202 0.000 1.808 84 C CB -1.303 26.722 27.740 0.475 0.000 2.095 84 C HN 0.586 nan 8.230 nan 0.000 0.478 85 D N 0.903 121.269 120.400 -0.056 0.000 2.221 85 D HA -0.063 4.577 4.640 0.000 0.000 0.204 85 D C 2.264 178.182 176.300 -0.636 0.000 0.982 85 D CA 1.537 55.432 54.000 -0.175 0.000 0.857 85 D CB -0.484 40.354 40.800 0.064 0.000 0.934 85 D HN 0.573 nan 8.370 nan 0.000 0.475 86 A N -0.211 121.817 122.820 -1.319 0.000 1.948 86 A HA -0.234 4.086 4.320 0.000 0.000 0.220 86 A C 2.307 179.365 177.584 -0.878 0.000 1.177 86 A CA 1.765 52.653 52.037 -1.915 0.000 0.636 86 A CB -0.485 17.267 19.000 -2.080 0.000 0.815 86 A HN 0.417 nan 8.150 nan 0.000 0.449 87 C N -3.279 115.669 119.300 -0.586 0.000 2.937 87 C HA 0.362 4.822 4.460 0.000 0.000 0.426 87 C C 1.094 175.796 174.990 -0.481 0.000 1.321 87 C CA -0.613 58.131 59.018 -0.456 0.000 2.082 87 C CB -0.614 26.843 27.740 -0.471 0.000 2.834 87 C HN 0.592 nan 8.230 nan 0.000 0.593 88 H N 0.628 119.499 119.070 -0.332 0.000 2.748 88 H HA 0.428 4.984 4.556 0.000 0.000 0.315 88 H C -0.388 174.624 175.328 -0.526 0.000 1.429 88 H CA 0.106 55.840 56.048 -0.525 0.000 1.444 88 H CB 1.155 30.385 29.762 -0.887 0.000 1.827 88 H HN 0.100 nan 8.280 nan 0.000 0.754 89 S N 0.917 116.304 115.700 -0.521 0.000 2.112 89 S HA 0.218 4.688 4.470 0.000 0.000 0.151 89 S C 0.350 174.676 174.600 -0.456 0.000 1.723 89 S CA -0.569 57.411 58.200 -0.366 0.000 1.263 89 S CB -0.436 62.623 63.200 -0.234 0.000 1.194 89 S HN 0.403 nan 8.310 nan 0.000 0.419 90 F N 1.908 121.682 119.950 -0.293 0.000 2.335 90 F HA 0.263 4.790 4.527 0.000 0.000 0.296 90 F C 1.979 177.514 175.800 -0.443 0.000 1.091 90 F CA 0.532 58.219 58.000 -0.523 0.000 1.399 90 F CB 0.059 38.394 39.000 -1.108 0.000 1.067 90 F HN 0.684 nan 8.300 nan 0.000 0.520 91 G N 0.889 109.585 108.800 -0.174 0.000 2.212 91 G HA2 -0.298 3.662 3.960 0.000 0.000 0.255 91 G HA3 -0.298 3.662 3.960 0.000 0.000 0.255 91 G C 0.057 174.946 174.900 -0.018 0.000 1.062 91 G CA -0.628 44.434 45.100 -0.064 0.000 0.815 91 G HN 0.212 nan 8.290 nan 0.000 0.497 92 F N 0.086 120.092 119.950 0.093 0.000 2.589 92 F HA 0.242 4.769 4.527 0.000 0.000 0.352 92 F C 1.240 177.055 175.800 0.024 0.000 1.168 92 F CA 0.611 58.636 58.000 0.041 0.000 1.353 92 F CB 0.531 39.545 39.000 0.024 0.000 1.116 92 F HN 0.184 nan 8.300 nan 0.000 0.608 93 D N 3.810 124.351 120.400 0.235 0.000 2.564 93 D HA 0.194 4.834 4.640 0.000 0.000 0.226 93 D C -0.480 175.863 176.300 0.071 0.000 1.149 93 D CA -0.526 53.538 54.000 0.108 0.000 0.994 93 D CB 0.118 40.956 40.800 0.063 0.000 1.029 93 D HN 0.351 nan 8.370 nan 0.000 0.517 94 M N 3.630 123.286 119.600 0.093 0.000 2.185 94 M HA 0.409 4.889 4.480 0.000 0.000 0.357 94 M C -2.318 173.985 176.300 0.005 0.000 1.260 94 M CA -1.478 53.863 55.300 0.067 0.000 1.124 94 M CB 0.874 33.541 32.600 0.112 0.000 1.600 94 M HN 0.051 nan 8.290 nan 0.000 0.467 95 P HA 0.084 nan 4.420 nan 0.000 0.266 95 P C -0.715 176.505 177.300 -0.133 0.000 1.195 95 P CA 0.244 63.177 63.100 -0.280 0.000 0.768 95 P CB -0.125 31.398 31.700 -0.295 0.000 0.838 96 F N -1.020 118.916 119.950 -0.023 0.000 3.079 96 F HA -0.194 4.333 4.527 0.000 0.000 0.274 96 F C 1.169 176.997 175.800 0.045 0.000 0.940 96 F CA 0.881 58.885 58.000 0.007 0.000 0.932 96 F CB -2.190 36.808 39.000 -0.002 0.000 0.891 96 F HN 0.464 nan 8.300 nan 0.000 0.722 97 G N 0.005 108.876 108.800 0.117 0.000 2.389 97 G HA2 0.658 4.618 3.960 0.000 0.000 0.317 97 G HA3 0.658 4.618 3.960 0.000 0.000 0.317 97 G C 0.219 175.184 174.900 0.109 0.000 1.137 97 G CA 0.051 45.227 45.100 0.127 0.000 0.870 97 G HN 0.527 nan 8.290 nan 0.000 0.496 98 G N -0.988 107.883 108.800 0.118 0.000 3.016 98 G HA2 0.802 4.762 3.960 0.000 0.000 0.270 98 G HA3 0.802 4.762 3.960 0.000 0.000 0.270 98 G C -0.149 174.820 174.900 0.114 0.000 1.352 98 G CA 0.012 45.171 45.100 0.099 0.000 1.060 98 G HN 0.904 nan 8.290 nan 0.000 0.538 99 K N -0.798 119.663 120.400 0.101 0.000 2.148 99 K HA 0.541 4.861 4.320 0.000 0.000 0.239 99 K C -0.397 176.305 176.600 0.171 0.000 1.018 99 K CA -0.795 55.573 56.287 0.135 0.000 0.923 99 K CB 0.774 33.340 32.500 0.109 0.000 1.117 99 K HN 0.677 nan 8.250 nan 0.000 0.477 100 W N 2.302 123.624 121.300 0.035 0.000 2.316 100 W HA 0.431 5.091 4.660 0.000 0.000 0.311 100 W C -0.955 175.577 176.519 0.022 0.000 1.217 100 W CA -0.040 57.321 57.345 0.027 0.000 1.199 100 W CB 0.674 30.136 29.460 0.003 0.000 1.202 100 W HN 0.864 nan 8.180 nan 0.000 0.528 101 E N 4.599 124.392 120.200 -0.677 0.000 2.335 101 E HA 0.499 4.849 4.350 0.000 0.000 0.280 101 E C -1.383 174.834 176.600 -0.638 0.000 0.918 101 E CA -0.869 55.263 56.400 -0.448 0.000 0.765 101 E CB 1.789 31.387 29.700 -0.171 0.000 1.218 101 E HN 0.276 nan 8.360 nan 0.000 0.425 102 R N 0.872 121.179 120.500 -0.322 0.000 2.561 102 R HA 0.719 5.059 4.340 0.000 0.000 0.297 102 R C -0.930 175.347 176.300 -0.038 0.000 0.969 102 R CA -0.837 55.150 56.100 -0.188 0.000 0.879 102 R CB 1.757 32.052 30.300 -0.008 0.000 1.178 102 R HN 0.750 nan 8.270 nan 0.000 0.445 103 K N 3.241 123.620 120.400 -0.034 0.000 2.183 103 K HA 0.304 4.624 4.320 0.000 0.000 0.274 103 K C -0.643 176.000 176.600 0.071 0.000 1.009 103 K CA -0.514 55.781 56.287 0.014 0.000 0.888 103 K CB 0.739 33.223 32.500 -0.026 0.000 1.078 103 K HN 0.484 nan 8.250 nan 0.000 0.459 104 F N 2.829 122.778 119.950 -0.002 0.000 2.467 104 F HA 0.461 4.988 4.527 0.000 0.000 0.362 104 F C -0.290 175.512 175.800 0.003 0.000 1.090 104 F CA -0.582 57.422 58.000 0.008 0.000 1.202 104 F CB 0.920 39.930 39.000 0.017 0.000 1.113 104 F HN 0.200 nan 8.300 nan 0.000 0.541 105 V N 8.780 128.215 119.914 -0.798 0.000 2.376 105 V HA 0.319 4.439 4.120 0.000 0.000 0.287 105 V C -1.966 173.553 176.094 -0.959 0.000 1.015 105 V CA -1.735 60.199 62.300 -0.610 0.000 0.834 105 V CB 1.071 32.712 31.823 -0.302 0.000 1.001 105 V HN 0.674 nan 8.190 nan 0.000 0.428 106 P HA 0.020 nan 4.420 nan 0.000 0.269 106 P C 1.047 178.202 177.300 -0.241 0.000 1.217 106 P CA 0.184 63.019 63.100 -0.442 0.000 0.783 106 P CB 1.145 32.787 31.700 -0.097 0.000 0.898 107 V N -2.339 117.517 119.914 -0.097 0.000 3.129 107 V HA -0.022 4.098 4.120 0.000 0.000 0.259 107 V C 1.981 178.061 176.094 -0.022 0.000 1.116 107 V CA 1.809 64.081 62.300 -0.046 0.000 1.127 107 V CB -1.940 29.886 31.823 0.004 0.000 0.742 107 V HN 0.492 nan 8.190 nan 0.000 0.474 108 D N 0.697 121.083 120.400 -0.024 0.000 2.347 108 D HA 0.548 5.188 4.640 0.000 0.000 0.213 108 D C 1.255 177.537 176.300 -0.031 0.000 0.985 108 D CA 0.735 54.721 54.000 -0.023 0.000 0.879 108 D CB -0.003 40.789 40.800 -0.014 0.000 0.919 108 D HN 0.999 nan 8.370 nan 0.000 0.526 109 A N 0.015 122.812 122.820 -0.040 0.000 2.406 109 A HA 0.423 4.743 4.320 0.000 0.000 0.243 109 A C 0.904 178.475 177.584 -0.021 0.000 1.082 109 A CA 0.684 52.699 52.037 -0.036 0.000 0.786 109 A CB 0.050 19.017 19.000 -0.055 0.000 1.029 109 A HN 0.290 nan 8.150 nan 0.000 0.495 110 D N -1.190 119.199 120.400 -0.018 0.000 2.716 110 D HA -0.130 4.510 4.640 0.000 0.000 0.239 110 D C 0.943 177.202 176.300 -0.069 0.000 1.125 110 D CA 1.279 55.271 54.000 -0.014 0.000 0.681 110 D CB -0.335 40.500 40.800 0.058 0.000 1.070 110 D HN 0.639 nan 8.370 nan 0.000 0.432 111 K N -0.266 120.094 120.400 -0.067 0.000 2.296 111 K HA 0.093 4.413 4.320 0.000 0.000 0.200 111 K C 1.711 178.252 176.600 -0.098 0.000 1.048 111 K CA 1.023 57.259 56.287 -0.085 0.000 0.966 111 K CB -0.052 32.415 32.500 -0.056 0.000 0.754 111 K HN 0.317 nan 8.250 nan 0.000 0.466 112 A N 1.271 124.042 122.820 -0.081 0.000 1.835 112 A HA 0.062 4.382 4.320 0.000 0.000 0.213 112 A C 2.385 179.909 177.584 -0.100 0.000 1.210 112 A CA 1.589 53.583 52.037 -0.072 0.000 0.605 112 A CB -1.034 17.938 19.000 -0.046 0.000 0.860 112 A HN 0.325 nan 8.150 nan 0.000 0.447 113 A N -0.633 122.127 122.820 -0.101 0.000 1.997 113 A HA -0.289 4.031 4.320 0.000 0.000 0.221 113 A C 2.088 179.509 177.584 -0.272 0.000 1.172 113 A CA 2.042 54.009 52.037 -0.117 0.000 0.645 113 A CB -0.656 18.321 19.000 -0.038 0.000 0.813 113 A HN 0.704 nan 8.150 nan 0.000 0.454 114 Q N -0.951 118.596 119.800 -0.421 0.000 2.137 114 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 114 Q C 1.306 177.131 176.000 -0.293 0.000 0.960 114 Q CA 1.210 56.658 55.803 -0.592 0.000 0.847 114 Q CB -0.089 28.320 28.738 -0.549 0.000 0.915 114 Q HN 0.612 nan 8.270 nan 0.000 0.448 115 D N 0.675 120.964 120.400 -0.185 0.000 2.149 115 D HA -0.098 4.543 4.640 0.000 0.000 0.201 115 D C 1.574 177.822 176.300 -0.086 0.000 0.972 115 D CA 0.915 54.849 54.000 -0.111 0.000 0.835 115 D CB 0.034 40.786 40.800 -0.080 0.000 0.966 115 D HN -0.013 nan 8.370 nan 0.000 0.476 116 K N 1.009 121.356 120.400 -0.088 0.000 2.034 116 K HA -0.102 4.218 4.320 0.000 0.000 0.214 116 K C 1.848 178.424 176.600 -0.040 0.000 1.051 116 K CA 1.595 57.850 56.287 -0.053 0.000 0.931 116 K CB -0.373 32.102 32.500 -0.041 0.000 0.715 116 K HN 0.086 nan 8.250 nan 0.000 0.446 117 A N -0.292 122.493 122.820 -0.059 0.000 2.238 117 A HA 0.077 4.397 4.320 0.000 0.000 0.208 117 A C 1.827 179.404 177.584 -0.013 0.000 1.177 117 A CA 0.603 52.632 52.037 -0.014 0.000 0.804 117 A CB -0.453 18.559 19.000 0.019 0.000 0.823 117 A HN 0.229 nan 8.150 nan 0.000 0.482 118 I N -1.121 119.424 120.570 -0.042 0.000 2.703 118 I HA -0.076 4.094 4.170 0.000 0.000 0.259 118 I C 2.789 178.901 176.117 -0.007 0.000 1.151 118 I CA 0.778 62.064 61.300 -0.024 0.000 1.470 118 I CB -0.153 37.822 38.000 -0.042 0.000 1.112 118 I HN 0.325 nan 8.210 nan 0.000 0.437 119 A N 1.165 123.977 122.820 -0.014 0.000 1.855 119 A HA -0.033 4.287 4.320 0.000 0.000 0.215 119 A C 2.207 179.794 177.584 0.007 0.000 1.191 119 A CA 1.266 53.300 52.037 -0.005 0.000 0.613 119 A CB -0.860 18.135 19.000 -0.009 0.000 0.829 119 A HN 0.349 nan 8.150 nan 0.000 0.442 120 A N -0.585 122.241 122.820 0.010 0.000 1.973 120 A HA 0.397 4.717 4.320 0.000 0.000 0.199 120 A C 1.375 178.978 177.584 0.032 0.000 1.443 120 A CA 1.441 53.490 52.037 0.021 0.000 1.338 120 A CB -1.852 17.164 19.000 0.027 0.000 0.708 120 A HN 2.257 nan 8.150 nan 0.000 0.582 121 G N -2.686 106.132 108.800 0.030 0.000 2.526 121 G HA2 0.088 4.048 3.960 0.000 0.000 0.250 121 G HA3 0.088 4.048 3.960 0.000 0.000 0.250 121 G C -0.619 174.309 174.900 0.046 0.000 1.289 121 G CA -0.411 44.711 45.100 0.036 0.000 0.947 121 G HN 1.044 nan 8.290 nan 0.000 0.517 122 V N 1.080 121.026 119.914 0.052 0.000 2.443 122 V HA 0.621 4.741 4.120 0.000 0.000 0.272 122 V C 1.379 177.518 176.094 0.074 0.000 1.002 122 V CA 1.011 63.350 62.300 0.065 0.000 0.840 122 V CB 0.303 32.157 31.823 0.052 0.000 1.042 122 V HN 1.687 nan 8.190 nan 0.000 0.446 123 K N 3.607 124.071 120.400 0.106 0.000 2.147 123 K HA -0.023 4.297 4.320 0.000 0.000 0.205 123 K C 0.649 177.292 176.600 0.071 0.000 1.049 123 K CA 2.008 58.348 56.287 0.089 0.000 0.936 123 K CB -0.023 32.542 32.500 0.108 0.000 0.722 123 K HN 0.916 nan 8.250 nan 0.000 0.446 124 E N -2.625 117.633 120.200 0.097 0.000 2.432 124 E HA 0.356 4.706 4.350 0.000 0.000 0.279 124 E C -1.038 175.609 176.600 0.079 0.000 1.099 124 E CA -0.349 56.095 56.400 0.073 0.000 0.859 124 E CB 0.868 30.607 29.700 0.064 0.000 1.402 124 E HN 0.170 nan 8.360 nan 0.000 0.451 125 T N -1.514 113.077 114.554 0.061 0.000 2.916 125 T HA 0.775 5.125 4.350 0.000 0.000 0.292 125 T C -0.498 174.235 174.700 0.056 0.000 1.055 125 T CA -0.521 61.614 62.100 0.059 0.000 1.009 125 T CB 2.076 70.973 68.868 0.047 0.000 1.118 125 T HN 0.532 nan 8.240 nan 0.000 0.497 126 T N -0.157 114.432 114.554 0.058 0.000 2.802 126 T HA 0.370 4.720 4.350 0.000 0.000 0.311 126 T C -0.227 174.506 174.700 0.055 0.000 1.405 126 T CA -0.533 61.598 62.100 0.052 0.000 1.016 126 T CB 1.854 70.756 68.868 0.056 0.000 1.352 126 T HN 0.658 nan 8.240 nan 0.000 0.498 127 D N 0.537 120.965 120.400 0.047 0.000 2.087 127 D HA 0.084 4.724 4.640 0.000 0.000 0.201 127 D C 0.649 176.991 176.300 0.070 0.000 0.980 127 D CA 1.352 55.384 54.000 0.053 0.000 0.849 127 D CB 0.059 40.881 40.800 0.037 0.000 1.001 127 D HN 0.258 nan 8.370 nan 0.000 0.452 128 V N 1.417 121.364 119.914 0.054 0.000 2.459 128 V HA 0.285 4.405 4.120 0.000 0.000 0.295 128 V C -0.008 176.119 176.094 0.054 0.000 1.029 128 V CA -0.710 61.623 62.300 0.054 0.000 0.874 128 V CB 2.457 34.298 31.823 0.030 0.000 0.985 128 V HN -0.161 nan 8.190 nan 0.000 0.438 129 V N 6.173 126.124 119.914 0.062 0.000 2.370 129 V HA 0.449 4.569 4.120 0.000 0.000 0.279 129 V C -0.016 176.115 176.094 0.062 0.000 1.029 129 V CA -0.329 62.008 62.300 0.063 0.000 0.870 129 V CB 1.457 33.318 31.823 0.064 0.000 0.984 129 V HN 0.598 nan 8.190 nan 0.000 0.451 130 I N 6.306 126.913 120.570 0.062 0.000 2.359 130 I HA 0.461 4.631 4.170 0.000 0.000 0.294 130 I C -0.271 175.892 176.117 0.076 0.000 0.987 130 I CA -0.406 60.935 61.300 0.069 0.000 1.225 130 I CB 1.769 39.810 38.000 0.068 0.000 1.366 130 I HN 0.421 nan 8.210 nan 0.000 0.466 131 I N 5.140 125.757 120.570 0.079 0.000 2.307 131 I HA 0.570 4.740 4.170 0.000 0.000 0.289 131 I C 0.550 176.724 176.117 0.095 0.000 1.021 131 I CA -0.163 61.186 61.300 0.082 0.000 1.224 131 I CB 1.119 39.163 38.000 0.074 0.000 1.376 131 I HN 0.848 nan 8.210 nan 0.000 0.470 132 G N 3.870 112.734 108.800 0.106 0.000 2.906 132 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 132 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 132 G C -0.145 174.832 174.900 0.127 0.000 1.170 132 G CA -0.315 44.856 45.100 0.119 0.000 0.775 132 G HN 0.763 nan 8.290 nan 0.000 0.630 133 S N 1.269 117.052 115.700 0.139 0.000 2.481 133 S HA 0.629 5.099 4.470 0.000 0.000 0.243 133 S C 1.193 175.876 174.600 0.138 0.000 1.152 133 S CA 0.665 58.969 58.200 0.172 0.000 1.168 133 S CB 0.495 63.849 63.200 0.256 0.000 0.835 133 S HN 1.880 nan 8.310 nan 0.000 0.474 134 G N 0.762 109.625 108.800 0.105 0.000 2.510 134 G HA2 0.506 4.467 3.960 0.000 0.000 0.280 134 G HA3 0.506 4.467 3.960 0.000 0.000 0.280 134 G C 0.954 175.916 174.900 0.103 0.000 1.386 134 G CA -0.357 44.789 45.100 0.077 0.000 1.047 134 G HN 0.432 nan 8.290 nan 0.000 0.527 135 G N -0.483 108.375 108.800 0.096 0.000 2.402 135 G HA2 0.095 4.055 3.960 0.000 0.000 0.216 135 G HA3 0.095 4.055 3.960 0.000 0.000 0.216 135 G C 1.943 176.924 174.900 0.135 0.000 1.162 135 G CA 1.769 46.935 45.100 0.110 0.000 0.777 135 G HN 0.879 nan 8.290 nan 0.000 0.539 136 A N 0.920 123.822 122.820 0.137 0.000 1.877 136 A HA 0.175 4.495 4.320 0.000 0.000 0.216 136 A C 2.710 180.379 177.584 0.142 0.000 1.186 136 A CA 2.106 54.233 52.037 0.151 0.000 0.620 136 A CB -1.111 17.975 19.000 0.143 0.000 0.822 136 A HN 0.507 nan 8.150 nan 0.000 0.443 137 G N -0.278 108.598 108.800 0.127 0.000 2.418 137 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 137 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 137 G C 1.563 176.534 174.900 0.119 0.000 1.158 137 G CA 1.005 46.176 45.100 0.118 0.000 0.771 137 G HN 0.417 nan 8.290 nan 0.000 0.545 138 L N 0.568 121.869 121.223 0.130 0.000 2.056 138 L HA -0.035 4.305 4.340 0.000 0.000 0.207 138 L C 3.376 180.320 176.870 0.124 0.000 1.078 138 L CA 1.018 55.929 54.840 0.120 0.000 0.749 138 L CB -0.384 41.759 42.059 0.140 0.000 0.901 138 L HN 0.314 nan 8.230 nan 0.000 0.433 139 A N -0.125 122.799 122.820 0.175 0.000 1.969 139 A HA -0.074 4.246 4.320 0.000 0.000 0.218 139 A C 2.507 180.283 177.584 0.320 0.000 1.169 139 A CA 1.461 53.685 52.037 0.312 0.000 0.635 139 A CB -0.489 18.777 19.000 0.444 0.000 0.810 139 A HN 0.395 nan 8.150 nan 0.000 0.445 140 A N 0.164 123.096 122.820 0.187 0.000 1.855 140 A HA 0.179 4.499 4.320 0.000 0.000 0.215 140 A C 2.545 180.189 177.584 0.099 0.000 1.191 140 A CA 2.085 54.193 52.037 0.118 0.000 0.613 140 A CB -1.249 17.805 19.000 0.090 0.000 0.829 140 A HN 1.083 nan 8.150 nan 0.000 0.442 141 A N -0.439 122.434 122.820 0.088 0.000 1.869 141 A HA -0.157 4.163 4.320 0.000 0.000 0.218 141 A C 2.273 179.898 177.584 0.069 0.000 1.203 141 A CA 2.380 54.450 52.037 0.055 0.000 0.638 141 A CB -1.293 17.722 19.000 0.026 0.000 0.831 141 A HN 0.503 nan 8.150 nan 0.000 0.450 142 V N -0.628 119.350 119.914 0.108 0.000 2.255 142 V HA -0.239 3.881 4.120 0.000 0.000 0.247 142 V C 2.814 179.032 176.094 0.207 0.000 1.051 142 V CA 2.449 64.832 62.300 0.137 0.000 1.018 142 V CB -0.947 30.956 31.823 0.133 0.000 0.641 142 V HN 0.682 nan 8.190 nan 0.000 0.445 143 S N -0.401 115.463 115.700 0.273 0.000 2.359 143 S HA -0.229 4.241 4.470 0.000 0.000 0.224 143 S C 2.126 176.762 174.600 0.060 0.000 1.035 143 S CA 1.791 60.081 58.200 0.150 0.000 1.018 143 S CB -0.403 62.804 63.200 0.013 0.000 0.876 143 S HN 0.633 nan 8.310 nan 0.000 0.448 144 A N 1.812 124.657 122.820 0.042 0.000 1.933 144 A HA -0.033 4.287 4.320 0.000 0.000 0.218 144 A C 2.225 179.821 177.584 0.020 0.000 1.175 144 A CA 1.072 53.117 52.037 0.014 0.000 0.628 144 A CB -0.481 18.524 19.000 0.008 0.000 0.814 144 A HN 0.481 nan 8.150 nan 0.000 0.444 145 R N -0.204 120.314 120.500 0.031 0.000 2.189 145 R HA -0.057 4.283 4.340 0.000 0.000 0.218 145 R C 0.695 177.011 176.300 0.027 0.000 1.074 145 R CA 1.117 57.229 56.100 0.020 0.000 0.991 145 R CB -0.465 29.840 30.300 0.009 0.000 0.883 145 R HN 0.445 nan 8.270 nan 0.000 0.457 146 D N 0.430 120.858 120.400 0.047 0.000 2.347 146 D HA 0.019 4.659 4.640 0.000 0.000 0.215 146 D C 1.447 177.762 176.300 0.025 0.000 0.976 146 D CA 0.604 54.633 54.000 0.048 0.000 0.884 146 D CB 0.298 41.153 40.800 0.091 0.000 0.915 146 D HN 0.172 nan 8.370 nan 0.000 0.526 147 A N -0.282 122.545 122.820 0.013 0.000 1.878 147 A HA 0.464 4.784 4.320 0.000 0.000 0.215 147 A C 1.685 179.269 177.584 0.000 0.000 1.310 147 A CA 1.303 53.339 52.037 -0.001 0.000 0.612 147 A CB -0.066 18.926 19.000 -0.013 0.000 0.989 147 A HN 0.230 nan 8.150 nan 0.000 0.472 148 G N -2.311 106.489 108.800 0.000 0.000 4.495 148 G HA2 0.495 4.455 3.960 0.000 0.000 0.223 148 G HA3 0.495 4.455 3.960 0.000 0.000 0.223 148 G C -0.086 174.815 174.900 0.001 0.000 0.843 148 G CA 0.307 45.407 45.100 0.000 0.000 1.235 148 G HN 1.066 nan 8.290 nan 0.000 0.745 149 A N 0.164 122.985 122.820 0.003 0.000 2.306 149 A HA 0.900 5.220 4.320 0.000 0.000 0.314 149 A C 0.372 177.962 177.584 0.010 0.000 1.164 149 A CA 0.355 52.396 52.037 0.007 0.000 0.822 149 A CB 0.740 19.744 19.000 0.007 0.000 1.130 149 A HN 1.291 nan 8.150 nan 0.000 0.496 150 K N 0.983 121.391 120.400 0.014 0.000 2.201 150 K HA 0.617 4.937 4.320 0.000 0.000 0.278 150 K C -0.670 175.942 176.600 0.020 0.000 1.027 150 K CA -0.412 55.883 56.287 0.014 0.000 0.909 150 K CB 0.922 33.430 32.500 0.014 0.000 1.062 150 K HN 0.950 nan 8.250 nan 0.000 0.465 151 V N 3.101 123.025 119.914 0.016 0.000 2.495 151 V HA 0.561 4.681 4.120 0.000 0.000 0.298 151 V C -0.238 175.871 176.094 0.025 0.000 1.031 151 V CA -0.835 61.477 62.300 0.021 0.000 0.871 151 V CB 1.340 33.171 31.823 0.013 0.000 0.988 151 V HN 0.809 nan 8.190 nan 0.000 0.432 152 I N 5.183 125.777 120.570 0.041 0.000 2.406 152 I HA 0.509 4.679 4.170 0.000 0.000 0.290 152 I C -0.701 175.450 176.117 0.056 0.000 0.999 152 I CA -0.468 60.863 61.300 0.052 0.000 1.124 152 I CB 1.935 39.980 38.000 0.075 0.000 1.289 152 I HN 0.445 nan 8.210 nan 0.000 0.441 153 L N 7.483 128.739 121.223 0.054 0.000 2.341 153 L HA 0.641 4.981 4.340 0.000 0.000 0.278 153 L C -1.496 175.426 176.870 0.088 0.000 1.005 153 L CA -0.593 54.287 54.840 0.067 0.000 0.818 153 L CB 1.570 43.661 42.059 0.054 0.000 1.259 153 L HN 0.511 nan 8.230 nan 0.000 0.418 154 L N 4.175 125.454 121.223 0.094 0.000 2.341 154 L HA 0.580 4.920 4.340 0.000 0.000 0.278 154 L C -0.696 176.241 176.870 0.112 0.000 1.005 154 L CA -0.404 54.496 54.840 0.101 0.000 0.818 154 L CB 1.879 43.984 42.059 0.077 0.000 1.259 154 L HN 0.497 nan 8.230 nan 0.000 0.418 155 E N 2.086 122.362 120.200 0.127 0.000 2.238 155 E HA 0.332 4.682 4.350 0.000 0.000 0.267 155 E C -0.058 176.614 176.600 0.121 0.000 0.887 155 E CA -0.694 55.786 56.400 0.134 0.000 0.769 155 E CB 1.576 31.370 29.700 0.156 0.000 1.187 155 E HN 0.519 nan 8.360 nan 0.000 0.416 156 K N 2.640 123.115 120.400 0.125 0.000 2.352 156 K HA 0.239 4.559 4.320 0.000 0.000 0.194 156 K C -0.013 176.665 176.600 0.130 0.000 1.038 156 K CA -0.030 56.321 56.287 0.108 0.000 1.023 156 K CB 0.385 32.945 32.500 0.100 0.000 0.840 156 K HN 0.318 nan 8.250 nan 0.000 0.519 157 E N 1.729 122.027 120.200 0.164 0.000 2.314 157 E HA 0.125 4.475 4.350 0.000 0.000 0.262 157 E C -1.958 174.707 176.600 0.109 0.000 1.093 157 E CA -2.312 54.203 56.400 0.191 0.000 0.908 157 E CB 1.233 31.086 29.700 0.254 0.000 1.091 157 E HN -0.090 nan 8.360 nan 0.000 0.425 158 P HA -0.037 nan 4.420 nan 0.000 0.217 158 P C 0.752 177.987 177.300 -0.109 0.000 1.150 158 P CA 1.155 64.253 63.100 -0.003 0.000 0.832 158 P CB 0.190 31.885 31.700 -0.009 0.000 0.787 159 I N -2.609 117.808 120.570 -0.256 0.000 2.607 159 I HA 0.548 4.718 4.170 0.000 0.000 0.305 159 I C -2.757 173.270 176.117 -0.149 0.000 0.995 159 I CA -3.123 58.027 61.300 -0.250 0.000 1.148 159 I CB 2.550 40.320 38.000 -0.383 0.000 1.323 159 I HN -0.277 nan 8.210 nan 0.000 0.461 160 P HA 0.232 nan 4.420 nan 0.000 0.293 160 P C 0.627 177.843 177.300 -0.141 0.000 1.298 160 P CA 0.691 63.692 63.100 -0.164 0.000 0.757 160 P CB 0.404 31.830 31.700 -0.456 0.000 1.262 161 G N -2.038 106.722 108.800 -0.068 0.000 2.196 161 G HA2 -0.236 3.724 3.960 0.000 0.000 0.268 161 G HA3 -0.236 3.724 3.960 0.000 0.000 0.268 161 G C 0.864 175.697 174.900 -0.112 0.000 0.975 161 G CA 0.912 45.977 45.100 -0.059 0.000 0.648 161 G HN 0.904 nan 8.290 nan 0.000 0.538 162 G N 0.595 109.259 108.800 -0.227 0.000 2.648 162 G HA2 -0.465 3.496 3.960 0.000 0.000 0.357 162 G HA3 -0.465 3.496 3.960 0.000 0.000 0.357 162 G C 1.088 175.646 174.900 -0.569 0.000 1.342 162 G CA 1.143 45.873 45.100 -0.617 0.000 0.978 162 G HN 0.857 nan 8.290 nan 0.000 0.532 163 N N 0.108 118.641 118.700 -0.278 0.000 2.354 163 N HA -0.027 4.713 4.740 0.000 0.000 0.179 163 N C 2.483 177.992 175.510 -0.003 0.000 1.021 163 N CA 1.557 54.593 53.050 -0.024 0.000 0.887 163 N CB -0.622 37.924 38.487 0.099 0.000 0.974 163 N HN 0.581 nan 8.380 nan 0.000 0.437 164 T N 1.915 116.466 114.554 -0.006 0.000 2.653 164 T HA -0.221 4.130 4.350 0.000 0.000 0.268 164 T C 1.676 176.387 174.700 0.018 0.000 1.035 164 T CA 1.781 63.895 62.100 0.024 0.000 1.154 164 T CB -0.219 68.671 68.868 0.037 0.000 0.862 164 T HN 0.552 nan 8.240 nan 0.000 0.441 165 K N 1.345 121.743 120.400 -0.002 0.000 2.585 165 K HA 0.048 4.369 4.320 0.000 0.000 0.194 165 K C 1.410 178.012 176.600 0.003 0.000 1.037 165 K CA 1.098 57.388 56.287 0.006 0.000 0.964 165 K CB -0.340 32.160 32.500 0.000 0.000 0.787 165 K HN 0.328 nan 8.250 nan 0.000 0.488 166 L N 0.256 121.479 121.223 0.001 0.000 2.731 166 L HA 0.311 4.651 4.340 0.000 0.000 0.240 166 L C 0.522 177.385 176.870 -0.012 0.000 1.120 166 L CA -0.520 54.304 54.840 -0.028 0.000 0.913 166 L CB 0.496 42.566 42.059 0.018 0.000 1.213 166 L HN 0.156 nan 8.230 nan 0.000 0.515 167 A N 0.756 123.587 122.820 0.018 0.000 2.492 167 A HA 0.542 4.862 4.320 0.000 0.000 0.254 167 A C 0.830 178.425 177.584 0.018 0.000 1.091 167 A CA 0.623 52.682 52.037 0.037 0.000 0.768 167 A CB 0.291 19.320 19.000 0.050 0.000 1.028 167 A HN 0.304 nan 8.150 nan 0.000 0.498 168 A N 2.407 125.237 122.820 0.017 0.000 2.624 168 A HA 0.548 4.868 4.320 0.000 0.000 0.287 168 A C 1.148 178.736 177.584 0.007 0.000 1.087 168 A CA 0.733 52.768 52.037 -0.003 0.000 0.964 168 A CB -0.246 18.736 19.000 -0.029 0.000 1.231 168 A HN 1.125 nan 8.150 nan 0.000 0.551 169 G N 0.052 108.869 108.800 0.028 0.000 2.756 169 G HA2 0.518 4.478 3.960 0.000 0.000 0.203 169 G HA3 0.518 4.478 3.960 0.000 0.000 0.203 169 G C 0.607 175.524 174.900 0.028 0.000 2.015 169 G CA 0.456 45.574 45.100 0.029 0.000 0.835 169 G HN 1.164 nan 8.290 nan 0.000 0.648 170 G N -1.465 107.359 108.800 0.040 0.000 0.000 170 G HA2 0.490 4.450 3.960 0.000 0.000 0.000 170 G HA3 0.490 4.450 3.960 0.000 0.000 0.000 170 G C -1.492 173.450 174.900 0.070 0.000 0.000 170 G CA -0.584 44.548 45.100 0.054 0.000 0.000 170 G HN 0.552 nan 8.290 nan 0.000 0.000 171 M N 0.918 120.578 119.600 0.101 0.000 2.181 171 M HA 0.437 4.917 4.480 0.000 0.000 0.323 171 M C -0.899 175.486 176.300 0.142 0.000 1.004 171 M CA -0.601 54.763 55.300 0.106 0.000 0.941 171 M CB 1.078 33.738 32.600 0.101 0.000 1.579 171 M HN 0.579 nan 8.290 nan 0.000 0.427 172 N N 2.870 121.638 118.700 0.113 0.000 2.513 172 N HA 0.762 5.502 4.740 0.000 0.000 0.274 172 N C -1.331 174.253 175.510 0.123 0.000 1.189 172 N CA -0.412 52.718 53.050 0.134 0.000 0.975 172 N CB 1.430 39.970 38.487 0.088 0.000 1.157 172 N HN 0.712 nan 8.380 nan 0.000 0.465 173 A N 0.534 123.447 122.820 0.154 0.000 2.547 173 A HA 0.603 4.923 4.320 0.000 0.000 0.300 173 A C -1.285 176.380 177.584 0.135 0.000 1.061 173 A CA -0.685 51.398 52.037 0.077 0.000 0.808 173 A CB 0.418 19.375 19.000 -0.071 0.000 1.304 173 A HN 0.680 nan 8.150 nan 0.000 0.393 174 A N 1.359 124.228 122.820 0.083 0.000 2.293 174 A HA 0.782 5.102 4.320 0.000 0.000 0.302 174 A C 0.571 178.195 177.584 0.067 0.000 1.119 174 A CA 0.377 52.462 52.037 0.081 0.000 0.823 174 A CB 0.100 19.132 19.000 0.054 0.000 1.097 174 A HN 1.661 nan 8.150 nan 0.000 0.491 175 E N -0.689 119.552 120.200 0.068 0.000 2.389 175 E HA -0.170 4.180 4.350 0.000 0.000 0.243 175 E C 0.301 176.934 176.600 0.055 0.000 1.154 175 E CA 0.955 57.386 56.400 0.053 0.000 0.723 175 E CB -1.433 28.288 29.700 0.034 0.000 1.261 175 E HN 1.053 nan 8.360 nan 0.000 0.390 176 T N -3.987 110.618 114.554 0.087 0.000 2.910 176 T HA 0.438 4.788 4.350 0.000 0.000 0.279 176 T C 1.073 175.828 174.700 0.091 0.000 0.989 176 T CA -0.494 61.657 62.100 0.085 0.000 0.968 176 T CB 1.618 70.551 68.868 0.108 0.000 1.135 176 T HN 0.076 nan 8.240 nan 0.000 0.562 177 K N 0.424 120.871 120.400 0.079 0.000 2.031 177 K HA 0.047 4.367 4.320 0.000 0.000 0.205 177 K C -0.806 175.843 176.600 0.081 0.000 1.049 177 K CA 1.157 57.485 56.287 0.067 0.000 0.939 177 K CB -0.961 31.570 32.500 0.052 0.000 0.717 177 K HN 0.483 nan 8.250 nan 0.000 0.438 178 P HA -0.105 nan 4.420 nan 0.000 0.223 178 P C 0.840 178.183 177.300 0.072 0.000 1.151 178 P CA 1.141 64.308 63.100 0.111 0.000 0.787 178 P CB 0.114 31.929 31.700 0.192 0.000 0.788 179 Q N -0.996 118.867 119.800 0.104 0.000 2.245 179 Q HA 0.060 4.400 4.340 0.000 0.000 0.201 179 Q C 2.008 178.028 176.000 0.033 0.000 0.955 179 Q CA 1.112 56.944 55.803 0.049 0.000 0.870 179 Q CB -0.251 28.536 28.738 0.082 0.000 0.945 179 Q HN 0.175 nan 8.270 nan 0.000 0.461 180 A N 0.525 123.371 122.820 0.042 0.000 1.943 180 A HA -0.052 4.268 4.320 0.000 0.000 0.213 180 A C 1.799 179.396 177.584 0.021 0.000 1.181 180 A CA 0.511 52.565 52.037 0.029 0.000 0.653 180 A CB 0.062 19.080 19.000 0.031 0.000 0.833 180 A HN 0.021 nan 8.150 nan 0.000 0.451 181 K N 0.336 120.750 120.400 0.023 0.000 2.063 181 K HA -0.038 4.282 4.320 0.000 0.000 0.208 181 K C 1.708 178.313 176.600 0.008 0.000 1.048 181 K CA 1.013 57.309 56.287 0.016 0.000 0.928 181 K CB -0.679 31.831 32.500 0.018 0.000 0.713 181 K HN 0.485 nan 8.250 nan 0.000 0.442 182 L N 0.071 121.297 121.223 0.005 0.000 2.376 182 L HA -0.055 4.285 4.340 0.000 0.000 0.219 182 L C 1.034 177.901 176.870 -0.004 0.000 1.133 182 L CA 0.842 55.678 54.840 -0.005 0.000 0.816 182 L CB -0.534 41.514 42.059 -0.018 0.000 0.933 182 L HN 0.490 nan 8.230 nan 0.000 0.449 183 G N 0.792 109.593 108.800 0.002 0.000 2.147 183 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 183 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 183 G C 0.230 175.131 174.900 0.002 0.000 1.005 183 G CA -0.110 44.992 45.100 0.003 0.000 0.713 183 G HN 0.318 nan 8.290 nan 0.000 0.515 184 I N 0.281 120.851 120.570 0.000 0.000 2.496 184 I HA 0.314 4.484 4.170 0.000 0.000 0.285 184 I C 0.545 176.667 176.117 0.008 0.000 1.080 184 I CA -0.151 61.147 61.300 -0.002 0.000 1.404 184 I CB 1.198 39.190 38.000 -0.013 0.000 1.403 184 I HN 0.074 nan 8.210 nan 0.000 0.539 185 E N 5.104 125.309 120.200 0.008 0.000 2.103 185 E HA 0.215 4.565 4.350 0.000 0.000 0.254 185 E C -1.155 175.454 176.600 0.014 0.000 0.940 185 E CA -0.329 56.078 56.400 0.012 0.000 0.771 185 E CB 0.482 30.187 29.700 0.008 0.000 1.153 185 E HN 0.399 nan 8.360 nan 0.000 0.428 186 D N 2.436 122.848 120.400 0.021 0.000 2.340 186 D HA 0.383 5.023 4.640 0.000 0.000 0.240 186 D C -0.749 175.566 176.300 0.025 0.000 1.001 186 D CA -0.604 53.410 54.000 0.024 0.000 0.888 186 D CB 0.883 41.704 40.800 0.035 0.000 1.310 186 D HN 0.068 nan 8.370 nan 0.000 0.474 187 K N 1.694 122.108 120.400 0.023 0.000 2.306 187 K HA 0.350 4.670 4.320 0.000 0.000 0.236 187 K C 0.525 177.140 176.600 0.025 0.000 1.013 187 K CA -0.724 55.575 56.287 0.021 0.000 0.857 187 K CB 1.341 33.850 32.500 0.016 0.000 1.214 187 K HN 0.294 nan 8.250 nan 0.000 0.449 188 K N 0.645 121.058 120.400 0.022 0.000 2.296 188 K HA -0.097 4.223 4.320 0.000 0.000 0.200 188 K C 1.730 178.344 176.600 0.023 0.000 1.048 188 K CA 0.810 57.111 56.287 0.024 0.000 0.966 188 K CB 0.231 32.742 32.500 0.019 0.000 0.754 188 K HN 0.304 nan 8.250 nan 0.000 0.466 189 Q N 1.114 120.925 119.800 0.019 0.000 2.230 189 Q HA 0.018 4.358 4.340 0.000 0.000 0.202 189 Q C 1.551 177.561 176.000 0.017 0.000 0.963 189 Q CA 1.260 57.072 55.803 0.017 0.000 0.866 189 Q CB 0.052 28.798 28.738 0.013 0.000 0.931 189 Q HN 0.318 nan 8.270 nan 0.000 0.452 190 I N -0.588 119.993 120.570 0.018 0.000 2.286 190 I HA -0.229 3.941 4.170 0.000 0.000 0.245 190 I C 2.383 178.512 176.117 0.021 0.000 1.104 190 I CA 0.984 62.294 61.300 0.017 0.000 1.397 190 I CB -0.388 37.622 38.000 0.016 0.000 1.072 190 I HN 0.288 nan 8.210 nan 0.000 0.417 191 M N 0.893 120.509 119.600 0.027 0.000 2.149 191 M HA -0.224 4.256 4.480 0.000 0.000 0.261 191 M C 2.263 178.584 176.300 0.035 0.000 1.064 191 M CA 2.010 57.331 55.300 0.035 0.000 1.102 191 M CB -0.000 32.625 32.600 0.042 0.000 1.369 191 M HN 0.175 nan 8.290 nan 0.000 0.408 192 I N -0.384 120.204 120.570 0.030 0.000 2.206 192 I HA -0.274 3.896 4.170 0.000 0.000 0.239 192 I C 1.845 177.975 176.117 0.022 0.000 1.078 192 I CA 0.977 62.295 61.300 0.029 0.000 1.367 192 I CB -0.877 37.138 38.000 0.025 0.000 1.078 192 I HN 0.212 nan 8.210 nan 0.000 0.413 193 D N 1.421 121.831 120.400 0.016 0.000 2.160 193 D HA -0.247 4.393 4.640 0.000 0.000 0.189 193 D C 1.713 178.019 176.300 0.010 0.000 1.003 193 D CA 1.743 55.749 54.000 0.011 0.000 0.846 193 D CB -0.674 40.132 40.800 0.009 0.000 0.949 193 D HN 0.273 nan 8.370 nan 0.000 0.446 194 D N -0.292 120.116 120.400 0.012 0.000 2.116 194 D HA -0.118 4.522 4.640 0.000 0.000 0.193 194 D C 2.036 178.343 176.300 0.012 0.000 0.998 194 D CA 1.490 55.496 54.000 0.010 0.000 0.836 194 D CB -0.548 40.260 40.800 0.013 0.000 0.951 194 D HN 0.206 nan 8.370 nan 0.000 0.449 195 T N 0.284 114.852 114.554 0.023 0.000 2.904 195 T HA -0.058 4.292 4.350 0.000 0.000 0.267 195 T C 1.836 176.550 174.700 0.022 0.000 1.059 195 T CA 0.639 62.759 62.100 0.034 0.000 1.137 195 T CB 0.037 68.941 68.868 0.059 0.000 0.879 195 T HN 0.069 nan 8.240 nan 0.000 0.467 196 M N 1.309 120.917 119.600 0.013 0.000 2.200 196 M HA 0.037 4.517 4.480 0.000 0.000 0.265 196 M C 2.811 179.106 176.300 -0.008 0.000 1.066 196 M CA 1.316 56.617 55.300 0.002 0.000 1.127 196 M CB -1.150 31.452 32.600 0.003 0.000 1.379 196 M HN 0.351 nan 8.290 nan 0.000 0.420 197 K N 0.226 120.623 120.400 -0.006 0.000 2.062 197 K HA 0.077 4.397 4.320 0.000 0.000 0.205 197 K C 2.202 178.792 176.600 -0.018 0.000 1.051 197 K CA 1.570 57.851 56.287 -0.011 0.000 0.941 197 K CB -1.802 30.694 32.500 -0.007 0.000 0.719 197 K HN 0.535 nan 8.250 nan 0.000 0.440 198 G N 0.541 109.331 108.800 -0.016 0.000 2.443 198 G HA2 0.065 4.025 3.960 0.000 0.000 0.219 198 G HA3 0.065 4.025 3.960 0.000 0.000 0.219 198 G C 1.672 176.549 174.900 -0.038 0.000 1.131 198 G CA 0.922 46.007 45.100 -0.026 0.000 0.775 198 G HN 0.720 nan 8.290 nan 0.000 0.547 199 G N -0.669 108.110 108.800 -0.035 0.000 3.124 199 G HA2 0.248 4.209 3.960 0.000 0.000 0.212 199 G HA3 0.248 4.209 3.960 0.000 0.000 0.212 199 G C 0.873 175.713 174.900 -0.100 0.000 1.181 199 G CA -0.040 45.023 45.100 -0.062 0.000 0.803 199 G HN 0.384 nan 8.290 nan 0.000 0.529 200 R N -0.351 120.105 120.500 -0.073 0.000 3.651 200 R HA -0.191 4.150 4.340 0.000 0.000 0.292 200 R C 0.647 176.912 176.300 -0.060 0.000 1.161 200 R CA 0.618 56.676 56.100 -0.068 0.000 0.787 200 R CB -1.902 28.342 30.300 -0.092 0.000 1.249 200 R HN 0.527 nan 8.270 nan 0.000 0.476 201 N N -1.100 117.572 118.700 -0.046 0.000 2.713 201 N HA -0.241 4.499 4.740 0.000 0.000 0.251 201 N C 0.587 176.074 175.510 -0.037 0.000 1.117 201 N CA 1.691 54.721 53.050 -0.033 0.000 0.770 201 N CB -1.087 37.389 38.487 -0.019 0.000 1.137 201 N HN 0.712 nan 8.380 nan 0.000 0.566 202 I N -3.289 117.244 120.570 -0.062 0.000 3.904 202 I HA 0.170 4.340 4.170 0.000 0.000 0.333 202 I C 0.073 176.161 176.117 -0.048 0.000 1.361 202 I CA -0.387 60.882 61.300 -0.052 0.000 1.116 202 I CB -0.063 37.899 38.000 -0.064 0.000 1.028 202 I HN -0.172 nan 8.210 nan 0.000 0.398 203 N N 2.800 121.472 118.700 -0.046 0.000 2.508 203 N HA 0.023 4.763 4.740 0.000 0.000 0.264 203 N C -0.154 175.336 175.510 -0.032 0.000 1.216 203 N CA 0.057 53.081 53.050 -0.042 0.000 0.943 203 N CB 0.331 38.802 38.487 -0.027 0.000 1.113 203 N HN 0.184 nan 8.380 nan 0.000 0.447 204 D N 1.947 122.323 120.400 -0.040 0.000 2.382 204 D HA 0.033 4.673 4.640 0.000 0.000 0.259 204 D C -1.498 174.794 176.300 -0.013 0.000 1.224 204 D CA -1.564 52.419 54.000 -0.027 0.000 0.894 204 D CB 0.953 41.730 40.800 -0.038 0.000 1.127 204 D HN 0.323 nan 8.370 nan 0.000 0.487 205 P HA -0.125 nan 4.420 nan 0.000 0.218 205 P C 0.894 178.204 177.300 0.017 0.000 1.149 205 P CA 0.838 63.942 63.100 0.006 0.000 0.817 205 P CB 0.599 32.301 31.700 0.005 0.000 0.785 206 E N 0.369 120.580 120.200 0.019 0.000 2.047 206 E HA -0.067 4.283 4.350 0.000 0.000 0.191 206 E C 2.330 178.968 176.600 0.064 0.000 0.987 206 E CA 0.917 57.337 56.400 0.034 0.000 0.799 206 E CB -0.844 28.873 29.700 0.029 0.000 0.752 206 E HN 0.346 nan 8.360 nan 0.000 0.449 207 L N 0.755 122.019 121.223 0.069 0.000 2.191 207 L HA -0.123 4.217 4.340 0.000 0.000 0.212 207 L C 2.486 179.436 176.870 0.133 0.000 1.103 207 L CA 0.542 55.465 54.840 0.139 0.000 0.769 207 L CB -0.457 41.595 42.059 -0.013 0.000 0.908 207 L HN -0.039 nan 8.230 nan 0.000 0.438 208 V N -0.178 119.772 119.914 0.061 0.000 2.548 208 V HA -0.204 3.916 4.120 0.000 0.000 0.249 208 V C 2.401 178.535 176.094 0.067 0.000 1.055 208 V CA 1.489 63.827 62.300 0.062 0.000 1.065 208 V CB -0.471 31.373 31.823 0.035 0.000 0.681 208 V HN 0.422 nan 8.190 nan 0.000 0.462 209 K N -0.250 120.182 120.400 0.053 0.000 2.057 209 K HA -0.084 4.236 4.320 0.000 0.000 0.206 209 K C 2.110 178.730 176.600 0.033 0.000 1.050 209 K CA 1.125 57.434 56.287 0.037 0.000 0.935 209 K CB -0.357 32.158 32.500 0.026 0.000 0.715 209 K HN 0.281 nan 8.250 nan 0.000 0.439 210 V N 2.307 122.248 119.914 0.044 0.000 2.223 210 V HA -0.267 3.854 4.120 0.000 0.000 0.244 210 V C 2.248 178.335 176.094 -0.013 0.000 1.045 210 V CA 1.480 63.773 62.300 -0.011 0.000 1.000 210 V CB -0.475 31.335 31.823 -0.022 0.000 0.635 210 V HN 0.373 nan 8.190 nan 0.000 0.445 211 L N -0.085 121.192 121.223 0.091 0.000 2.077 211 L HA -0.390 3.950 4.340 0.000 0.000 0.231 211 L C 2.458 179.368 176.870 0.066 0.000 1.100 211 L CA 3.061 57.980 54.840 0.133 0.000 0.819 211 L CB -0.930 41.243 42.059 0.189 0.000 0.913 211 L HN 0.457 nan 8.230 nan 0.000 0.446 212 A N -0.632 122.222 122.820 0.057 0.000 1.855 212 A HA -0.201 4.119 4.320 0.000 0.000 0.215 212 A C 1.754 179.349 177.584 0.019 0.000 1.191 212 A CA 1.640 53.702 52.037 0.041 0.000 0.613 212 A CB -0.636 18.387 19.000 0.039 0.000 0.829 212 A HN 0.614 nan 8.150 nan 0.000 0.442 213 N N 0.640 119.343 118.700 0.005 0.000 2.453 213 N HA -0.084 4.656 4.740 0.000 0.000 0.183 213 N C 0.300 175.794 175.510 -0.027 0.000 1.041 213 N CA 1.101 54.146 53.050 -0.010 0.000 0.900 213 N CB -0.287 38.190 38.487 -0.016 0.000 0.961 213 N HN 0.494 nan 8.380 nan 0.000 0.443 214 N N -1.163 117.511 118.700 -0.043 0.000 2.171 214 N HA 0.035 4.775 4.740 0.000 0.000 0.212 214 N C 1.352 176.838 175.510 -0.040 0.000 1.184 214 N CA 0.066 53.077 53.050 -0.064 0.000 0.888 214 N CB 0.231 38.645 38.487 -0.121 0.000 1.038 214 N HN 0.122 nan 8.380 nan 0.000 0.517 215 S N -0.197 115.494 115.700 -0.014 0.000 2.359 215 S HA -0.204 4.266 4.470 0.000 0.000 0.222 215 S C 2.103 176.692 174.600 -0.018 0.000 1.038 215 S CA 1.777 59.977 58.200 0.000 0.000 1.051 215 S CB -0.755 62.458 63.200 0.022 0.000 0.944 215 S HN 0.186 nan 8.310 nan 0.000 0.433 216 S N 1.609 117.298 115.700 -0.019 0.000 2.370 216 S HA -0.177 4.293 4.470 0.000 0.000 0.226 216 S C 1.617 176.212 174.600 -0.008 0.000 1.033 216 S CA 1.669 59.854 58.200 -0.025 0.000 1.011 216 S CB -1.042 62.156 63.200 -0.004 0.000 0.852 216 S HN 0.594 nan 8.310 nan 0.000 0.457 217 D N 0.565 120.964 120.400 -0.002 0.000 2.144 217 D HA -0.013 4.627 4.640 0.000 0.000 0.199 217 D C 2.239 178.581 176.300 0.069 0.000 0.984 217 D CA 1.064 55.072 54.000 0.012 0.000 0.834 217 D CB -0.488 40.289 40.800 -0.038 0.000 0.955 217 D HN 0.361 nan 8.370 nan 0.000 0.465 218 S N 0.293 116.030 115.700 0.062 0.000 2.368 218 S HA -0.062 4.408 4.470 0.000 0.000 0.224 218 S C 2.031 176.736 174.600 0.175 0.000 1.029 218 S CA 0.271 58.579 58.200 0.179 0.000 0.988 218 S CB 0.108 63.387 63.200 0.132 0.000 0.838 218 S HN 0.205 nan 8.310 nan 0.000 0.462 219 I N 2.507 123.105 120.570 0.046 0.000 2.163 219 I HA -0.178 3.992 4.170 0.000 0.000 0.243 219 I C 1.810 177.951 176.117 0.041 0.000 1.085 219 I CA 1.559 62.850 61.300 -0.015 0.000 1.347 219 I CB -1.492 36.401 38.000 -0.179 0.000 1.044 219 I HN 0.212 nan 8.210 nan 0.000 0.408 220 D N -0.391 120.046 120.400 0.061 0.000 2.144 220 D HA -0.236 4.404 4.640 0.000 0.000 0.199 220 D C 1.862 178.246 176.300 0.140 0.000 0.984 220 D CA 0.845 54.893 54.000 0.080 0.000 0.834 220 D CB -0.458 40.383 40.800 0.068 0.000 0.955 220 D HN 0.416 nan 8.370 nan 0.000 0.465 221 W N 1.450 122.739 121.300 -0.018 0.000 2.335 221 W HA -0.093 4.567 4.660 0.000 0.000 0.311 221 W C 1.841 178.355 176.519 -0.007 0.000 1.213 221 W CA 1.129 58.465 57.345 -0.014 0.000 1.274 221 W CB -0.588 28.861 29.460 -0.018 0.000 1.148 221 W HN -0.048 nan 8.180 nan 0.000 0.498 222 L N -0.400 120.827 121.223 0.006 0.000 2.093 222 L HA -0.209 4.131 4.340 0.000 0.000 0.208 222 L C 2.431 179.239 176.870 -0.103 0.000 1.085 222 L CA 1.731 56.472 54.840 -0.164 0.000 0.755 222 L CB -1.347 40.679 42.059 -0.054 0.000 0.904 222 L HN -0.122 nan 8.230 nan 0.000 0.435 223 T N -0.662 113.882 114.554 -0.017 0.000 2.684 223 T HA -0.226 4.124 4.350 0.000 0.000 0.267 223 T C 2.021 176.706 174.700 -0.025 0.000 1.036 223 T CA 1.832 63.931 62.100 -0.000 0.000 1.148 223 T CB -0.365 68.519 68.868 0.025 0.000 0.863 223 T HN 0.516 nan 8.240 nan 0.000 0.436 224 S N 0.403 116.086 115.700 -0.028 0.000 2.528 224 S HA 0.009 4.479 4.470 0.000 0.000 0.244 224 S C 1.660 176.210 174.600 -0.083 0.000 0.982 224 S CA 0.833 59.014 58.200 -0.032 0.000 0.953 224 S CB -0.546 62.660 63.200 0.010 0.000 0.754 224 S HN 0.447 nan 8.310 nan 0.000 0.529 225 M N -0.004 119.507 119.600 -0.147 0.000 2.313 225 M HA 0.338 4.818 4.480 0.000 0.000 0.273 225 M C 1.265 177.490 176.300 -0.125 0.000 1.049 225 M CA 0.591 55.786 55.300 -0.175 0.000 1.004 225 M CB 1.081 33.494 32.600 -0.312 0.000 1.461 225 M HN 0.544 nan 8.290 nan 0.000 0.514 226 G N 0.389 109.140 108.800 -0.082 0.000 2.175 226 G HA2 -0.093 3.867 3.960 0.000 0.000 0.182 226 G HA3 -0.093 3.867 3.960 0.000 0.000 0.182 226 G C -0.000 174.894 174.900 -0.010 0.000 1.003 226 G CA -0.133 44.941 45.100 -0.044 0.000 0.666 226 G HN 0.590 nan 8.290 nan 0.000 0.506 227 A N -0.067 122.753 122.820 -0.000 0.000 2.293 227 A HA 0.639 4.959 4.320 0.000 0.000 0.302 227 A C -0.182 177.562 177.584 0.265 0.000 1.119 227 A CA 0.072 52.223 52.037 0.189 0.000 0.823 227 A CB 0.851 19.913 19.000 0.104 0.000 1.097 227 A HN 0.269 nan 8.150 nan 0.000 0.491 228 D N 2.053 122.689 120.400 0.394 0.000 2.428 228 D HA 0.384 5.024 4.640 0.000 0.000 0.221 228 D C -0.268 176.045 176.300 0.022 0.000 1.123 228 D CA -0.030 54.005 54.000 0.059 0.000 0.869 228 D CB 0.355 41.072 40.800 -0.139 0.000 1.032 228 D HN 0.223 nan 8.370 nan 0.000 0.506 229 M N 3.091 122.732 119.600 0.069 0.000 2.963 229 M HA 0.074 4.554 4.480 0.000 0.000 0.350 229 M C 1.021 177.404 176.300 0.139 0.000 1.253 229 M CA -0.037 55.321 55.300 0.098 0.000 0.856 229 M CB 0.056 32.707 32.600 0.084 0.000 1.356 229 M HN 0.386 nan 8.290 nan 0.000 0.510 230 T N -3.726 110.872 114.554 0.074 0.000 3.054 230 T HA 0.123 4.474 4.350 0.000 0.000 0.255 230 T C 0.140 174.852 174.700 0.020 0.000 1.035 230 T CA -0.185 61.958 62.100 0.072 0.000 0.941 230 T CB 0.307 69.201 68.868 0.044 0.000 1.026 230 T HN 0.291 nan 8.240 nan 0.000 0.533 231 D N 1.222 121.619 120.400 -0.004 0.000 2.225 231 D HA 0.431 5.071 4.640 0.000 0.000 0.248 231 D C -0.709 175.543 176.300 -0.080 0.000 1.096 231 D CA -0.473 53.503 54.000 -0.040 0.000 0.863 231 D CB 1.456 42.232 40.800 -0.040 0.000 1.156 231 D HN 0.089 nan 8.370 nan 0.000 0.450 232 V N 4.006 123.841 119.914 -0.132 0.000 2.349 232 V HA 0.694 4.814 4.120 0.000 0.000 0.284 232 V C 0.991 177.002 176.094 -0.138 0.000 1.014 232 V CA -0.592 61.570 62.300 -0.229 0.000 0.826 232 V CB 0.944 32.568 31.823 -0.332 0.000 1.009 232 V HN 0.682 nan 8.190 nan 0.000 0.431 233 G N 3.716 112.454 108.800 -0.103 0.000 2.857 233 G HA2 0.732 4.692 3.960 0.000 0.000 0.217 233 G HA3 0.732 4.692 3.960 0.000 0.000 0.217 233 G C -0.678 174.190 174.900 -0.053 0.000 1.357 233 G CA -0.705 44.356 45.100 -0.064 0.000 1.033 233 G HN 0.674 nan 8.290 nan 0.000 0.571 234 R N -1.318 119.161 120.500 -0.034 0.000 2.854 234 R HA 0.739 5.079 4.340 0.000 0.000 0.271 234 R C -0.884 175.406 176.300 -0.017 0.000 0.994 234 R CA -0.518 55.567 56.100 -0.024 0.000 0.945 234 R CB 1.410 31.697 30.300 -0.022 0.000 1.194 234 R HN 0.374 nan 8.270 nan 0.000 0.476 235 M N 2.033 121.625 119.600 -0.013 0.000 2.446 235 M HA 0.395 4.875 4.480 0.000 0.000 0.294 235 M C 0.195 176.485 176.300 -0.018 0.000 1.158 235 M CA -0.970 54.322 55.300 -0.013 0.000 0.899 235 M CB 2.062 34.657 32.600 -0.008 0.000 1.687 235 M HN 0.885 nan 8.290 nan 0.000 0.455 236 G N 0.281 109.067 108.800 -0.024 0.000 2.690 236 G HA2 0.382 4.343 3.960 0.000 0.000 0.239 236 G HA3 0.382 4.343 3.960 0.000 0.000 0.239 236 G C 0.900 175.783 174.900 -0.027 0.000 1.233 236 G CA 0.693 45.777 45.100 -0.026 0.000 0.847 236 G HN 1.157 nan 8.290 nan 0.000 0.588 237 G N -0.727 108.058 108.800 -0.024 0.000 2.336 237 G HA2 0.108 4.068 3.960 0.000 0.000 0.233 237 G HA3 0.108 4.068 3.960 0.000 0.000 0.233 237 G C 0.923 175.814 174.900 -0.014 0.000 1.053 237 G CA 1.016 46.102 45.100 -0.023 0.000 0.625 237 G HN 1.965 nan 8.290 nan 0.000 0.511 238 A N 0.013 122.826 122.820 -0.011 0.000 2.251 238 A HA 0.809 5.129 4.320 0.000 0.000 0.278 238 A C 1.514 179.096 177.584 -0.004 0.000 1.206 238 A CA 1.456 53.491 52.037 -0.004 0.000 0.822 238 A CB 0.527 19.526 19.000 -0.001 0.000 1.187 238 A HN 1.906 nan 8.150 nan 0.000 0.504 239 S N -3.024 112.676 115.700 -0.001 0.000 2.760 239 S HA 0.397 4.868 4.470 0.000 0.000 0.263 239 S C -0.538 174.062 174.600 -0.001 0.000 1.007 239 S CA 0.354 58.553 58.200 -0.001 0.000 1.358 239 S CB -0.246 62.955 63.200 0.001 0.000 1.228 239 S HN 1.057 nan 8.310 nan 0.000 0.684 240 V N 2.289 122.203 119.914 -0.000 0.000 2.817 240 V HA 0.462 4.582 4.120 0.000 0.000 0.303 240 V C -1.273 174.816 176.094 -0.008 0.000 1.151 240 V CA -0.977 61.322 62.300 -0.002 0.000 0.929 240 V CB 1.843 33.669 31.823 0.005 0.000 1.030 240 V HN 0.272 nan 8.190 nan 0.000 0.427 241 N N 4.037 122.725 118.700 -0.020 0.000 2.418 241 N HA 0.174 4.914 4.740 0.000 0.000 0.277 241 N C 0.715 176.188 175.510 -0.062 0.000 1.317 241 N CA 0.206 53.231 53.050 -0.041 0.000 0.922 241 N CB 0.005 38.464 38.487 -0.048 0.000 1.194 241 N HN 0.785 nan 8.380 nan 0.000 0.485 242 R N -0.660 119.804 120.500 -0.060 0.000 2.493 242 R HA 0.209 4.549 4.340 0.000 0.000 0.404 242 R C -0.535 175.757 176.300 -0.014 0.000 0.834 242 R CA -0.527 55.538 56.100 -0.059 0.000 1.056 242 R CB -0.404 29.931 30.300 0.060 0.000 1.620 242 R HN 0.094 nan 8.270 nan 0.000 0.570 243 S N 1.616 117.280 115.700 -0.059 0.000 2.399 243 S HA 0.251 4.721 4.470 0.000 0.000 0.301 243 S C -0.777 173.808 174.600 -0.026 0.000 1.093 243 S CA -0.455 57.754 58.200 0.015 0.000 1.077 243 S CB -0.025 63.180 63.200 0.009 0.000 0.980 243 S HN 0.367 nan 8.310 nan 0.000 0.494 244 H N 3.479 122.559 119.070 0.017 0.000 2.525 244 H HA 0.667 5.223 4.556 0.000 0.000 0.339 244 H C 0.543 175.878 175.328 0.011 0.000 1.109 244 H CA -0.417 55.640 56.048 0.015 0.000 1.352 244 H CB 0.664 30.442 29.762 0.026 0.000 1.461 244 H HN 0.610 nan 8.280 nan 0.000 0.533 245 R N 1.214 121.783 120.500 0.114 0.000 2.692 245 R HA 0.413 4.753 4.340 0.000 0.000 0.269 245 R C -3.374 172.912 176.300 -0.024 0.000 1.030 245 R CA -2.351 53.770 56.100 0.036 0.000 0.882 245 R CB 0.759 31.061 30.300 0.003 0.000 1.250 245 R HN 0.319 nan 8.270 nan 0.000 0.465 246 P HA -0.013 nan 4.420 nan 0.000 0.265 246 P C 0.540 177.762 177.300 -0.131 0.000 1.193 246 P CA 0.050 63.013 63.100 -0.229 0.000 0.765 246 P CB 0.613 32.037 31.700 -0.459 0.000 0.823 247 T N 0.195 114.689 114.554 -0.101 0.000 3.139 247 T HA 0.214 4.564 4.350 0.000 0.000 0.267 247 T C 1.026 175.685 174.700 -0.068 0.000 1.164 247 T CA 0.650 62.710 62.100 -0.067 0.000 1.075 247 T CB -0.531 68.310 68.868 -0.046 0.000 0.904 247 T HN 0.687 nan 8.240 nan 0.000 0.540 248 G N -1.142 107.606 108.800 -0.088 0.000 2.441 248 G HA2 0.462 4.422 3.960 0.000 0.000 0.225 248 G HA3 0.462 4.422 3.960 0.000 0.000 0.225 248 G C 0.430 175.281 174.900 -0.082 0.000 1.200 248 G CA 0.140 45.197 45.100 -0.071 0.000 0.947 248 G HN 0.889 nan 8.290 nan 0.000 0.484 249 G N -0.339 108.432 108.800 -0.049 0.000 3.444 249 G HA2 0.342 4.302 3.960 0.000 0.000 0.222 249 G HA3 0.342 4.302 3.960 0.000 0.000 0.222 249 G C 1.130 176.023 174.900 -0.010 0.000 1.358 249 G CA 2.191 47.277 45.100 -0.023 0.000 0.880 249 G HN 2.978 nan 8.290 nan 0.000 0.555 250 A N -0.902 121.903 122.820 -0.026 0.000 1.975 250 A HA 0.652 4.972 4.320 0.000 0.000 0.508 250 A C 1.112 178.692 177.584 -0.007 0.000 0.270 250 A CA 0.961 52.984 52.037 -0.022 0.000 0.832 250 A CB -1.142 17.850 19.000 -0.013 0.000 2.851 250 A HN 3.193 nan 8.150 nan 0.000 0.567 251 G N 0.271 109.058 108.800 -0.022 0.000 3.338 251 G HA2 0.278 4.238 3.960 0.000 0.000 0.686 251 G HA3 0.278 4.238 3.960 0.000 0.000 0.686 251 G C 0.798 175.721 174.900 0.037 0.000 1.053 251 G CA 0.187 45.283 45.100 -0.007 0.000 0.852 251 G HN 2.024 nan 8.290 nan 0.000 0.545 252 V N 2.097 122.031 119.914 0.035 0.000 2.233 252 V HA -0.142 3.978 4.120 0.000 0.000 0.252 252 V C 3.154 179.309 176.094 0.101 0.000 1.063 252 V CA 2.964 65.313 62.300 0.081 0.000 1.032 252 V CB -1.555 30.313 31.823 0.074 0.000 0.645 252 V HN 2.019 nan 8.190 nan 0.000 0.446 253 G N 0.186 109.024 108.800 0.063 0.000 2.587 253 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 253 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 253 G C 1.783 176.716 174.900 0.055 0.000 1.240 253 G CA 2.335 47.467 45.100 0.053 0.000 0.794 253 G HN 0.976 nan 8.290 nan 0.000 0.580 254 A N 0.330 123.178 122.820 0.047 0.000 1.873 254 A HA -0.213 4.107 4.320 0.000 0.000 0.218 254 A C 2.151 179.782 177.584 0.078 0.000 1.193 254 A CA 2.420 54.487 52.037 0.051 0.000 0.629 254 A CB -1.040 17.994 19.000 0.057 0.000 0.826 254 A HN 0.637 nan 8.150 nan 0.000 0.447 255 H N -0.597 118.477 119.070 0.007 0.000 2.290 255 H HA -0.103 4.453 4.556 0.000 0.000 0.298 255 H C 1.905 177.239 175.328 0.011 0.000 1.087 255 H CA 2.180 58.233 56.048 0.009 0.000 1.291 255 H CB -0.307 29.459 29.762 0.008 0.000 1.369 255 H HN 0.119 nan 8.280 nan 0.000 0.492 256 V N 0.618 120.569 119.914 0.061 0.000 2.287 256 V HA -0.290 3.830 4.120 0.000 0.000 0.248 256 V C 2.717 178.792 176.094 -0.032 0.000 1.053 256 V CA 1.847 64.141 62.300 -0.010 0.000 1.027 256 V CB -1.250 30.608 31.823 0.059 0.000 0.646 256 V HN 0.716 nan 8.190 nan 0.000 0.447 257 A N -0.827 121.999 122.820 0.010 0.000 1.902 257 A HA -0.295 4.025 4.320 0.000 0.000 0.217 257 A C 2.155 179.756 177.584 0.028 0.000 1.181 257 A CA 2.179 54.233 52.037 0.028 0.000 0.623 257 A CB -0.559 18.452 19.000 0.019 0.000 0.818 257 A HN 0.554 nan 8.150 nan 0.000 0.443 258 Q N 0.095 119.884 119.800 -0.018 0.000 2.002 258 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 258 Q C 2.129 178.129 176.000 0.001 0.000 0.988 258 Q CA 2.886 58.684 55.803 -0.008 0.000 0.843 258 Q CB -0.757 27.960 28.738 -0.034 0.000 0.908 258 Q HN 0.707 nan 8.270 nan 0.000 0.420 259 V N -0.961 118.867 119.914 -0.144 0.000 2.282 259 V HA -0.253 3.867 4.120 0.000 0.000 0.249 259 V C 2.094 178.134 176.094 -0.090 0.000 1.057 259 V CA 2.200 64.404 62.300 -0.159 0.000 1.032 259 V CB -0.841 30.814 31.823 -0.279 0.000 0.645 259 V HN 0.455 nan 8.190 nan 0.000 0.447 260 L N -0.853 120.325 121.223 -0.076 0.000 2.265 260 L HA -0.134 4.206 4.340 0.000 0.000 0.215 260 L C 2.555 179.461 176.870 0.061 0.000 1.117 260 L CA 2.179 56.989 54.840 -0.051 0.000 0.782 260 L CB -0.537 41.507 42.059 -0.026 0.000 0.914 260 L HN 0.736 nan 8.230 nan 0.000 0.441 261 W N 1.018 122.273 121.300 -0.075 0.000 2.494 261 W HA -0.108 4.553 4.660 0.000 0.000 0.286 261 W C 1.685 178.177 176.519 -0.045 0.000 1.218 261 W CA 0.821 58.140 57.345 -0.044 0.000 1.313 261 W CB 0.022 29.462 29.460 -0.033 0.000 1.105 261 W HN 0.207 nan 8.180 nan 0.000 0.561 262 D N 0.444 120.907 120.400 0.106 0.000 2.097 262 D HA -0.195 4.445 4.640 0.000 0.000 0.197 262 D C 1.807 178.047 176.300 -0.101 0.000 0.984 262 D CA 1.260 55.262 54.000 0.003 0.000 0.826 262 D CB -0.704 40.130 40.800 0.056 0.000 0.973 262 D HN 0.233 nan 8.370 nan 0.000 0.460 263 N N 0.941 119.582 118.700 -0.098 0.000 2.084 263 N HA -0.113 4.627 4.740 0.000 0.000 0.190 263 N C 1.863 177.293 175.510 -0.133 0.000 1.030 263 N CA 1.127 54.106 53.050 -0.118 0.000 0.849 263 N CB -0.054 38.343 38.487 -0.150 0.000 1.012 263 N HN 0.078 nan 8.380 nan 0.000 0.423 264 A N 1.458 124.182 122.820 -0.159 0.000 1.841 264 A HA -0.120 4.200 4.320 0.000 0.000 0.216 264 A C 2.597 180.041 177.584 -0.232 0.000 1.199 264 A CA 1.621 53.553 52.037 -0.175 0.000 0.621 264 A CB -1.074 17.805 19.000 -0.202 0.000 0.835 264 A HN 0.089 nan 8.150 nan 0.000 0.445 265 V N 0.799 120.481 119.914 -0.385 0.000 2.282 265 V HA -0.337 3.783 4.120 0.000 0.000 0.249 265 V C 2.623 178.597 176.094 -0.201 0.000 1.057 265 V CA 2.582 64.660 62.300 -0.370 0.000 1.032 265 V CB -0.761 30.747 31.823 -0.526 0.000 0.645 265 V HN 0.743 nan 8.190 nan 0.000 0.447 266 K N 0.037 120.341 120.400 -0.159 0.000 2.063 266 K HA -0.195 4.125 4.320 0.000 0.000 0.208 266 K C 1.724 178.277 176.600 -0.080 0.000 1.048 266 K CA 1.211 57.440 56.287 -0.096 0.000 0.928 266 K CB 0.006 32.461 32.500 -0.075 0.000 0.713 266 K HN 0.444 nan 8.250 nan 0.000 0.442 267 R N -1.129 119.322 120.500 -0.082 0.000 2.847 267 R HA 0.065 4.405 4.340 0.000 0.000 0.157 267 R C 1.573 177.836 176.300 -0.061 0.000 0.803 267 R CA 0.465 56.532 56.100 -0.056 0.000 1.442 267 R CB -0.291 29.985 30.300 -0.040 0.000 0.748 267 R HN 0.265 nan 8.270 nan 0.000 0.554 268 G N 0.080 108.850 108.800 -0.049 0.000 3.605 268 G HA2 0.037 3.998 3.960 0.000 0.000 0.277 268 G HA3 0.037 3.998 3.960 0.000 0.000 0.277 268 G C -0.394 174.467 174.900 -0.065 0.000 1.093 268 G CA -0.325 44.744 45.100 -0.052 0.000 0.821 268 G HN 0.359 nan 8.290 nan 0.000 0.532 269 T N 1.320 115.822 114.554 -0.086 0.000 2.819 269 T HA 0.016 4.366 4.350 0.000 0.000 0.282 269 T C -0.084 174.565 174.700 -0.086 0.000 1.013 269 T CA 0.440 62.488 62.100 -0.087 0.000 1.159 269 T CB 1.095 69.893 68.868 -0.118 0.000 1.007 269 T HN 0.292 nan 8.240 nan 0.000 0.514 270 D N 3.537 123.912 120.400 -0.042 0.000 2.380 270 D HA 0.254 4.894 4.640 0.000 0.000 0.230 270 D C -0.295 176.000 176.300 -0.008 0.000 1.154 270 D CA -0.574 53.412 54.000 -0.022 0.000 0.859 270 D CB 0.016 40.818 40.800 0.004 0.000 1.045 270 D HN 0.441 nan 8.370 nan 0.000 0.495 271 I N 3.912 124.465 120.570 -0.029 0.000 2.359 271 I HA 0.434 4.604 4.170 0.000 0.000 0.294 271 I C 0.357 176.518 176.117 0.073 0.000 0.987 271 I CA -0.837 60.467 61.300 0.006 0.000 1.225 271 I CB 1.317 39.262 38.000 -0.092 0.000 1.366 271 I HN 0.118 nan 8.210 nan 0.000 0.466 272 R N 6.247 126.815 120.500 0.114 0.000 2.502 272 R HA 0.610 4.950 4.340 0.000 0.000 0.300 272 R C -1.118 175.273 176.300 0.151 0.000 0.984 272 R CA -0.671 55.510 56.100 0.135 0.000 0.882 272 R CB 2.151 32.540 30.300 0.149 0.000 1.180 272 R HN 0.486 nan 8.270 nan 0.000 0.444 273 L N 2.185 123.504 121.223 0.161 0.000 2.431 273 L HA 0.331 4.671 4.340 0.000 0.000 0.260 273 L C 0.453 177.413 176.870 0.149 0.000 1.098 273 L CA -0.651 54.282 54.840 0.154 0.000 0.800 273 L CB 0.727 42.879 42.059 0.154 0.000 1.210 273 L HN 0.826 nan 8.230 nan 0.000 0.465 274 N N 0.280 119.060 118.700 0.133 0.000 2.708 274 N HA -0.163 4.577 4.740 0.000 0.000 0.249 274 N C -0.705 174.843 175.510 0.065 0.000 1.097 274 N CA 0.728 53.842 53.050 0.107 0.000 0.710 274 N CB -1.025 37.574 38.487 0.188 0.000 1.032 274 N HN 0.462 nan 8.380 nan 0.000 0.551 275 S N 0.410 116.154 115.700 0.073 0.000 2.745 275 S HA 0.260 4.730 4.470 0.000 0.000 0.283 275 S C 0.151 174.763 174.600 0.020 0.000 1.170 275 S CA -0.747 57.485 58.200 0.052 0.000 1.119 275 S CB 2.312 65.579 63.200 0.111 0.000 1.035 275 S HN 0.234 nan 8.310 nan 0.000 0.483 276 R N 2.710 123.195 120.500 -0.025 0.000 2.254 276 R HA 0.432 4.772 4.340 0.000 0.000 0.318 276 R C -0.833 175.449 176.300 -0.031 0.000 1.031 276 R CA -0.323 55.768 56.100 -0.015 0.000 0.905 276 R CB 0.604 30.887 30.300 -0.027 0.000 1.050 276 R HN 0.403 nan 8.270 nan 0.000 0.456 277 V N 6.374 126.288 119.914 -0.000 0.000 2.455 277 V HA 0.029 4.149 4.120 0.000 0.000 0.273 277 V C 1.058 177.160 176.094 0.014 0.000 1.045 277 V CA 0.022 62.318 62.300 -0.006 0.000 0.976 277 V CB 1.387 33.218 31.823 0.013 0.000 0.993 277 V HN 0.775 nan 8.190 nan 0.000 0.475 278 V N 2.654 122.582 119.914 0.024 0.000 3.477 278 V HA 0.533 4.653 4.120 0.000 0.000 0.297 278 V C 0.403 176.510 176.094 0.022 0.000 1.433 278 V CA 0.003 62.327 62.300 0.040 0.000 1.052 278 V CB -0.274 31.602 31.823 0.089 0.000 0.895 278 V HN 0.801 nan 8.190 nan 0.000 0.438 279 R N -0.369 120.138 120.500 0.011 0.000 2.687 279 R HA 0.624 4.964 4.340 0.000 0.000 0.265 279 R C -2.173 174.127 176.300 0.001 0.000 1.048 279 R CA -0.700 55.400 56.100 -0.000 0.000 0.884 279 R CB 2.001 32.291 30.300 -0.016 0.000 1.258 279 R HN 0.258 nan 8.270 nan 0.000 0.469 280 I N 4.252 124.823 120.570 0.001 0.000 2.412 280 I HA 0.354 4.524 4.170 0.000 0.000 0.296 280 I C -0.373 175.745 176.117 0.003 0.000 0.987 280 I CA -0.931 60.372 61.300 0.005 0.000 1.180 280 I CB 1.720 39.723 38.000 0.006 0.000 1.340 280 I HN 0.410 nan 8.210 nan 0.000 0.455 281 L N 6.113 127.342 121.223 0.009 0.000 2.307 281 L HA 0.338 4.678 4.340 0.000 0.000 0.282 281 L C 0.372 177.249 176.870 0.011 0.000 1.051 281 L CA -0.737 54.108 54.840 0.008 0.000 0.804 281 L CB 0.926 42.992 42.059 0.013 0.000 1.197 281 L HN 0.583 nan 8.230 nan 0.000 0.431 282 E N 2.035 122.238 120.200 0.006 0.000 2.373 282 E HA 0.185 4.535 4.350 0.000 0.000 0.263 282 E C -1.051 175.555 176.600 0.010 0.000 1.073 282 E CA -0.409 55.993 56.400 0.004 0.000 0.894 282 E CB 2.018 31.716 29.700 -0.002 0.000 1.008 282 E HN 0.694 nan 8.360 nan 0.000 0.420 283 D N 1.655 122.061 120.400 0.010 0.000 4.025 283 D HA 0.175 4.815 4.640 0.000 0.000 0.167 283 D C 0.662 176.969 176.300 0.010 0.000 1.615 283 D CA 0.445 54.453 54.000 0.014 0.000 1.307 283 D CB -0.338 40.476 40.800 0.023 0.000 1.894 283 D HN 0.380 nan 8.370 nan 0.000 0.459 284 A N 0.550 123.378 122.820 0.013 0.000 2.109 284 A HA 0.516 4.836 4.320 0.000 0.000 0.220 284 A C 1.948 179.537 177.584 0.008 0.000 1.613 284 A CA 1.838 53.882 52.037 0.011 0.000 0.620 284 A CB -1.166 17.843 19.000 0.015 0.000 1.212 284 A HN 0.832 nan 8.150 nan 0.000 0.508 285 S N -1.000 114.706 115.700 0.010 0.000 2.484 285 S HA 0.476 4.946 4.470 0.000 0.000 0.242 285 S C 0.785 175.387 174.600 0.003 0.000 1.158 285 S CA 0.405 58.608 58.200 0.005 0.000 1.162 285 S CB -0.815 62.389 63.200 0.006 0.000 0.850 285 S HN 2.202 nan 8.310 nan 0.000 0.477 286 G N 1.377 110.179 108.800 0.002 0.000 2.370 286 G HA2 -0.165 3.795 3.960 0.000 0.000 0.268 286 G HA3 -0.165 3.795 3.960 0.000 0.000 0.268 286 G C -0.260 174.638 174.900 -0.004 0.000 1.122 286 G CA 0.080 45.177 45.100 -0.004 0.000 0.963 286 G HN 0.742 nan 8.290 nan 0.000 0.500 287 K N 0.343 120.750 120.400 0.013 0.000 2.182 287 K HA 0.653 4.973 4.320 0.000 0.000 0.262 287 K C 0.616 177.231 176.600 0.025 0.000 0.957 287 K CA -0.812 55.490 56.287 0.026 0.000 0.842 287 K CB 1.600 34.139 32.500 0.064 0.000 1.099 287 K HN 0.097 nan 8.250 nan 0.000 0.438 288 V N 3.500 123.425 119.914 0.017 0.000 2.614 288 V HA 0.038 4.158 4.120 0.000 0.000 0.291 288 V C 1.381 177.509 176.094 0.058 0.000 1.049 288 V CA 0.045 62.359 62.300 0.024 0.000 1.038 288 V CB 0.954 32.781 31.823 0.007 0.000 0.980 288 V HN 1.094 nan 8.190 nan 0.000 0.481 289 T N 0.754 115.338 114.554 0.050 0.000 3.056 289 T HA 0.481 4.831 4.350 0.000 0.000 0.241 289 T C 0.744 175.481 174.700 0.061 0.000 1.006 289 T CA 0.540 62.676 62.100 0.060 0.000 1.115 289 T CB 0.619 69.513 68.868 0.044 0.000 0.939 289 T HN 1.000 nan 8.240 nan 0.000 0.462 290 G N 0.153 108.983 108.800 0.049 0.000 2.753 290 G HA2 0.597 4.557 3.960 0.000 0.000 0.303 290 G HA3 0.597 4.557 3.960 0.000 0.000 0.303 290 G C -2.007 172.915 174.900 0.035 0.000 1.242 290 G CA -0.137 44.993 45.100 0.049 0.000 0.810 290 G HN 0.369 nan 8.290 nan 0.000 0.515 291 V N -0.126 119.805 119.914 0.028 0.000 3.007 291 V HA 0.700 4.820 4.120 0.000 0.000 0.311 291 V C -1.188 174.899 176.094 -0.012 0.000 1.120 291 V CA -0.880 61.426 62.300 0.010 0.000 0.980 291 V CB 2.092 33.924 31.823 0.016 0.000 1.033 291 V HN 0.706 nan 8.190 nan 0.000 0.429 292 L N 5.065 126.274 121.223 -0.023 0.000 2.298 292 L HA 0.654 4.994 4.340 0.000 0.000 0.284 292 L C -0.901 175.924 176.870 -0.074 0.000 1.013 292 L CA -0.358 54.460 54.840 -0.038 0.000 0.824 292 L CB 1.617 43.668 42.059 -0.013 0.000 1.221 292 L HN 0.485 nan 8.230 nan 0.000 0.418 293 V N 4.470 124.246 119.914 -0.231 0.000 2.713 293 V HA 0.415 4.535 4.120 0.000 0.000 0.307 293 V C -0.279 175.607 176.094 -0.348 0.000 1.052 293 V CA -0.640 61.433 62.300 -0.379 0.000 0.967 293 V CB 1.924 33.298 31.823 -0.748 0.000 1.019 293 V HN 0.652 nan 8.190 nan 0.000 0.459 294 K N 2.837 123.078 120.400 -0.266 0.000 2.701 294 K HA 0.513 4.833 4.320 0.000 0.000 0.212 294 K C -0.051 176.422 176.600 -0.211 0.000 1.035 294 K CA -0.107 55.977 56.287 -0.338 0.000 1.048 294 K CB 0.810 33.031 32.500 -0.465 0.000 1.234 294 K HN 0.794 nan 8.250 nan 0.000 0.540 295 G N 1.635 110.398 108.800 -0.061 0.000 2.554 295 G HA2 0.011 3.971 3.960 0.000 0.000 0.238 295 G HA3 0.011 3.971 3.960 0.000 0.000 0.238 295 G C 0.211 175.033 174.900 -0.130 0.000 1.259 295 G CA -0.324 44.804 45.100 0.046 0.000 0.843 295 G HN 0.800 nan 8.290 nan 0.000 0.582 296 E N 0.497 120.549 120.200 -0.247 0.000 2.299 296 E HA -0.013 4.337 4.350 0.000 0.000 0.193 296 E C 0.844 177.012 176.600 -0.719 0.000 0.998 296 E CA 0.668 56.740 56.400 -0.547 0.000 0.851 296 E CB 0.111 29.364 29.700 -0.745 0.000 0.795 296 E HN 0.754 nan 8.360 nan 0.000 0.492 297 Y N -1.408 118.903 120.300 0.019 0.000 2.558 297 Y HA 0.056 4.606 4.550 0.000 0.000 0.273 297 Y C 2.448 178.358 175.900 0.016 0.000 1.100 297 Y CA 0.825 58.938 58.100 0.021 0.000 1.276 297 Y CB 0.309 38.796 38.460 0.044 0.000 1.196 297 Y HN 0.079 nan 8.280 nan 0.000 0.527 298 T N -1.905 112.731 114.554 0.137 0.000 3.129 298 T HA 0.454 4.804 4.350 0.000 0.000 0.251 298 T C 1.190 175.943 174.700 0.087 0.000 1.117 298 T CA 0.363 62.523 62.100 0.100 0.000 1.034 298 T CB -0.576 68.340 68.868 0.080 0.000 0.968 298 T HN 0.486 nan 8.240 nan 0.000 0.526 299 G N 0.963 109.769 108.800 0.009 0.000 2.894 299 G HA2 -0.213 3.747 3.960 0.000 0.000 0.247 299 G HA3 -0.213 3.747 3.960 0.000 0.000 0.247 299 G C -0.495 174.415 174.900 0.017 0.000 1.442 299 G CA -0.557 44.494 45.100 -0.082 0.000 0.897 299 G HN 0.549 nan 8.290 nan 0.000 0.550 300 Y N -0.321 120.024 120.300 0.075 0.000 2.861 300 Y HA 0.370 4.920 4.550 0.000 0.000 0.344 300 Y C 1.116 177.115 175.900 0.164 0.000 1.272 300 Y CA 1.732 59.851 58.100 0.032 0.000 1.502 300 Y CB 0.201 38.663 38.460 0.003 0.000 1.333 300 Y HN 0.941 nan 8.280 nan 0.000 0.634 301 Y N -2.347 118.064 120.300 0.185 0.000 2.620 301 Y HA 0.620 5.170 4.550 0.000 0.000 0.331 301 Y C -2.154 173.801 175.900 0.092 0.000 1.173 301 Y CA -1.711 56.453 58.100 0.107 0.000 1.076 301 Y CB 0.252 38.755 38.460 0.071 0.000 1.336 301 Y HN 0.247 nan 8.280 nan 0.000 0.459 302 V N 4.234 124.278 119.914 0.216 0.000 2.435 302 V HA 0.467 4.587 4.120 0.000 0.000 0.290 302 V C -0.138 176.053 176.094 0.162 0.000 1.030 302 V CA -0.734 61.632 62.300 0.109 0.000 0.881 302 V CB 1.549 33.420 31.823 0.079 0.000 0.983 302 V HN 0.671 nan 8.190 nan 0.000 0.445 303 I N 4.554 125.182 120.570 0.097 0.000 2.339 303 I HA 0.470 4.640 4.170 0.000 0.000 0.290 303 I C 0.409 176.576 176.117 0.083 0.000 0.994 303 I CA -0.543 60.830 61.300 0.121 0.000 1.191 303 I CB 1.386 39.460 38.000 0.123 0.000 1.343 303 I HN 0.711 nan 8.210 nan 0.000 0.458 304 K N 4.791 125.239 120.400 0.081 0.000 2.156 304 K HA 0.902 5.222 4.320 0.000 0.000 0.271 304 K C -0.547 176.096 176.600 0.071 0.000 0.995 304 K CA -0.360 55.968 56.287 0.068 0.000 0.890 304 K CB 1.810 34.347 32.500 0.060 0.000 1.073 304 K HN 0.872 nan 8.250 nan 0.000 0.454 305 A N 0.836 123.702 122.820 0.077 0.000 2.604 305 A HA 0.559 4.879 4.320 0.000 0.000 0.295 305 A C -0.171 177.483 177.584 0.116 0.000 1.067 305 A CA -0.407 51.682 52.037 0.087 0.000 0.683 305 A CB 1.179 20.230 19.000 0.084 0.000 1.281 305 A HN 0.653 nan 8.150 nan 0.000 0.407 306 D N 0.428 120.913 120.400 0.143 0.000 2.224 306 D HA 0.195 4.835 4.640 0.000 0.000 0.205 306 D C 0.779 177.277 176.300 0.330 0.000 0.965 306 D CA 2.033 56.178 54.000 0.242 0.000 0.852 306 D CB 0.291 41.221 40.800 0.218 0.000 0.947 306 D HN 0.801 nan 8.370 nan 0.000 0.494 307 A N 0.453 123.409 122.820 0.227 0.000 2.381 307 A HA 0.528 4.849 4.320 0.000 0.000 0.299 307 A C -0.869 176.785 177.584 0.116 0.000 1.049 307 A CA -0.524 51.616 52.037 0.172 0.000 0.715 307 A CB 2.033 21.128 19.000 0.158 0.000 1.222 307 A HN -0.092 nan 8.150 nan 0.000 0.428 308 V N 2.834 122.816 119.914 0.113 0.000 2.495 308 V HA 0.493 4.613 4.120 0.000 0.000 0.298 308 V C -0.366 175.800 176.094 0.119 0.000 1.031 308 V CA -0.490 61.865 62.300 0.093 0.000 0.871 308 V CB 1.730 33.592 31.823 0.066 0.000 0.988 308 V HN 0.685 nan 8.190 nan 0.000 0.432 309 V N 6.312 126.285 119.914 0.099 0.000 2.398 309 V HA 0.502 4.622 4.120 0.000 0.000 0.286 309 V C -0.128 176.022 176.094 0.092 0.000 1.026 309 V CA -0.462 61.904 62.300 0.111 0.000 0.868 309 V CB 1.743 33.619 31.823 0.088 0.000 0.982 309 V HN 0.659 nan 8.190 nan 0.000 0.443 310 I N 4.009 124.634 120.570 0.092 0.000 2.312 310 I HA 0.657 4.827 4.170 0.000 0.000 0.290 310 I C 0.460 176.629 176.117 0.086 0.000 1.008 310 I CA -0.316 61.031 61.300 0.078 0.000 1.226 310 I CB 1.470 39.506 38.000 0.061 0.000 1.371 310 I HN 0.681 nan 8.210 nan 0.000 0.468 311 A N 4.728 127.602 122.820 0.090 0.000 3.045 311 A HA 0.631 4.951 4.320 0.000 0.000 0.244 311 A C 0.877 178.521 177.584 0.101 0.000 0.917 311 A CA -0.150 51.946 52.037 0.098 0.000 1.075 311 A CB 0.298 19.362 19.000 0.106 0.000 1.202 311 A HN 0.783 nan 8.150 nan 0.000 0.486 312 A N -0.238 122.641 122.820 0.098 0.000 2.251 312 A HA 0.521 4.841 4.320 0.000 0.000 0.209 312 A C 1.505 179.160 177.584 0.119 0.000 1.187 312 A CA 1.059 53.163 52.037 0.111 0.000 0.823 312 A CB -0.743 18.321 19.000 0.107 0.000 0.846 312 A HN 2.311 nan 8.150 nan 0.000 0.486 313 G N -1.527 107.334 108.800 0.101 0.000 2.697 313 G HA2 0.192 4.152 3.960 0.000 0.000 0.240 313 G HA3 0.192 4.152 3.960 0.000 0.000 0.240 313 G C 0.509 175.452 174.900 0.072 0.000 1.346 313 G CA -0.251 44.901 45.100 0.087 0.000 0.887 313 G HN 1.355 nan 8.290 nan 0.000 0.569 314 G N -1.995 106.819 108.800 0.023 0.000 2.702 314 G HA2 0.769 4.729 3.960 0.000 0.000 0.254 314 G HA3 0.769 4.729 3.960 0.000 0.000 0.254 314 G C 0.277 175.229 174.900 0.088 0.000 1.380 314 G CA 0.293 45.400 45.100 0.011 0.000 1.042 314 G HN 1.771 nan 8.290 nan 0.000 0.557 315 F N -1.776 118.127 119.950 -0.077 0.000 2.805 315 F HA 0.634 5.161 4.527 0.000 0.000 0.317 315 F C 1.535 177.293 175.800 -0.070 0.000 1.146 315 F CA -0.113 57.848 58.000 -0.066 0.000 1.265 315 F CB 0.303 39.270 39.000 -0.056 0.000 0.992 315 F HN 0.362 nan 8.300 nan 0.000 0.511 316 A N 0.757 123.353 122.820 -0.373 0.000 2.121 316 A HA -0.108 4.212 4.320 0.000 0.000 0.218 316 A C 2.138 179.653 177.584 -0.114 0.000 1.154 316 A CA 1.385 53.254 52.037 -0.280 0.000 0.679 316 A CB -0.363 18.511 19.000 -0.210 0.000 0.795 316 A HN 0.322 nan 8.150 nan 0.000 0.458 317 K N 0.606 120.961 120.400 -0.074 0.000 2.366 317 K HA -0.009 4.311 4.320 0.000 0.000 0.198 317 K C 0.589 177.167 176.600 -0.036 0.000 1.044 317 K CA 0.325 56.580 56.287 -0.053 0.000 0.973 317 K CB -0.198 32.258 32.500 -0.072 0.000 0.767 317 K HN 0.365 nan 8.250 nan 0.000 0.475 318 N N 1.435 120.118 118.700 -0.027 0.000 2.968 318 N HA -0.021 4.719 4.740 0.000 0.000 0.271 318 N C 0.087 175.587 175.510 -0.018 0.000 1.174 318 N CA 0.081 53.090 53.050 -0.069 0.000 1.096 318 N CB -0.178 38.235 38.487 -0.124 0.000 1.403 318 N HN 0.123 nan 8.380 nan 0.000 0.522 319 N N 1.777 120.471 118.700 -0.010 0.000 2.192 319 N HA -0.174 4.566 4.740 0.000 0.000 0.188 319 N C 1.068 176.580 175.510 0.002 0.000 1.013 319 N CA 1.367 54.423 53.050 0.011 0.000 0.863 319 N CB 0.287 38.786 38.487 0.019 0.000 0.990 319 N HN 0.550 nan 8.380 nan 0.000 0.430 320 E N 0.007 120.188 120.200 -0.031 0.000 2.005 320 E HA -0.257 4.093 4.350 0.000 0.000 0.198 320 E C 2.054 178.632 176.600 -0.038 0.000 1.010 320 E CA 1.036 57.409 56.400 -0.045 0.000 0.825 320 E CB -0.229 29.428 29.700 -0.072 0.000 0.769 320 E HN 0.345 nan 8.360 nan 0.000 0.456 321 R N 0.916 121.386 120.500 -0.049 0.000 2.096 321 R HA -0.173 4.167 4.340 0.000 0.000 0.240 321 R C 2.390 178.800 176.300 0.183 0.000 1.139 321 R CA 1.473 57.573 56.100 0.000 0.000 0.952 321 R CB -0.413 29.853 30.300 -0.057 0.000 0.854 321 R HN 0.036 nan 8.270 nan 0.000 0.436 322 V N 0.401 120.477 119.914 0.270 0.000 2.332 322 V HA -0.256 3.864 4.120 0.000 0.000 0.248 322 V C 2.162 178.363 176.094 0.179 0.000 1.055 322 V CA 2.256 64.741 62.300 0.308 0.000 1.038 322 V CB -0.231 31.673 31.823 0.135 0.000 0.651 322 V HN 0.433 nan 8.190 nan 0.000 0.450 323 S N -1.190 114.544 115.700 0.056 0.000 2.428 323 S HA -0.106 4.365 4.470 0.000 0.000 0.230 323 S C 1.975 176.550 174.600 -0.041 0.000 1.014 323 S CA 0.595 58.789 58.200 -0.010 0.000 0.957 323 S CB -0.181 62.997 63.200 -0.036 0.000 0.784 323 S HN 0.445 nan 8.310 nan 0.000 0.499 324 K N 1.110 121.458 120.400 -0.088 0.000 2.020 324 K HA -0.140 4.180 4.320 0.000 0.000 0.212 324 K C 1.786 178.217 176.600 -0.282 0.000 1.050 324 K CA 1.740 57.883 56.287 -0.240 0.000 0.929 324 K CB -0.667 31.602 32.500 -0.385 0.000 0.714 324 K HN 0.500 nan 8.250 nan 0.000 0.443 325 Y N 0.419 120.701 120.300 -0.029 0.000 2.153 325 Y HA -0.116 4.434 4.550 0.000 0.000 0.289 325 Y C 1.183 177.048 175.900 -0.058 0.000 1.127 325 Y CA 0.971 59.046 58.100 -0.042 0.000 1.131 325 Y CB 0.016 38.465 38.460 -0.018 0.000 0.995 325 Y HN 0.067 nan 8.280 nan 0.000 0.505 326 D N -0.381 120.081 120.400 0.103 0.000 2.438 326 D HA 0.215 4.856 4.640 0.000 0.000 0.257 326 D C -2.332 173.931 176.300 -0.062 0.000 1.148 326 D CA -2.703 51.297 54.000 -0.001 0.000 0.902 326 D CB 1.268 42.061 40.800 -0.013 0.000 1.062 326 D HN -0.116 nan 8.370 nan 0.000 0.518 327 P HA -0.247 nan 4.420 nan 0.000 0.218 327 P C 0.953 178.178 177.300 -0.125 0.000 1.150 327 P CA 1.671 64.721 63.100 -0.082 0.000 0.841 327 P CB 0.279 31.941 31.700 -0.064 0.000 0.784 328 K N -0.020 120.282 120.400 -0.163 0.000 2.032 328 K HA -0.188 4.132 4.320 0.000 0.000 0.218 328 K C 1.884 178.226 176.600 -0.430 0.000 1.054 328 K CA 1.570 57.709 56.287 -0.247 0.000 0.941 328 K CB -1.441 30.872 32.500 -0.311 0.000 0.720 328 K HN 0.177 nan 8.250 nan 0.000 0.449 329 L N 1.447 122.306 121.223 -0.606 0.000 2.661 329 L HA -0.091 4.249 4.340 0.000 0.000 0.236 329 L C 1.151 177.880 176.870 -0.236 0.000 1.176 329 L CA 0.370 54.770 54.840 -0.734 0.000 0.836 329 L CB -0.900 40.885 42.059 -0.458 0.000 0.960 329 L HN 0.220 nan 8.230 nan 0.000 0.455 330 K N 1.032 121.354 120.400 -0.131 0.000 2.484 330 K HA 0.102 4.422 4.320 0.000 0.000 0.280 330 K C 1.246 177.882 176.600 0.060 0.000 1.013 330 K CA 0.892 57.164 56.287 -0.024 0.000 1.029 330 K CB 0.392 32.876 32.500 -0.026 0.000 0.902 330 K HN 0.233 nan 8.250 nan 0.000 0.481 331 G N 4.013 112.867 108.800 0.090 0.000 2.284 331 G HA2 -0.304 3.656 3.960 0.000 0.000 0.247 331 G HA3 -0.304 3.656 3.960 0.000 0.000 0.247 331 G C 0.307 175.322 174.900 0.193 0.000 1.012 331 G CA -0.064 45.111 45.100 0.126 0.000 0.618 331 G HN 0.621 nan 8.290 nan 0.000 0.521 332 F N 1.894 121.827 119.950 -0.028 0.000 2.589 332 F HA 0.377 4.904 4.527 0.000 0.000 0.352 332 F C 1.442 177.201 175.800 -0.067 0.000 1.168 332 F CA 0.332 58.304 58.000 -0.047 0.000 1.353 332 F CB 0.500 39.470 39.000 -0.051 0.000 1.116 332 F HN 0.027 nan 8.300 nan 0.000 0.608 333 K N 1.309 121.670 120.400 -0.065 0.000 2.240 333 K HA 0.776 5.096 4.320 0.000 0.000 0.237 333 K C -0.871 175.597 176.600 -0.220 0.000 1.027 333 K CA -0.951 55.265 56.287 -0.118 0.000 0.937 333 K CB 1.278 33.723 32.500 -0.092 0.000 1.171 333 K HN 0.591 nan 8.250 nan 0.000 0.479 334 A N -0.069 122.597 122.820 -0.258 0.000 2.380 334 A HA 0.348 4.668 4.320 0.000 0.000 0.315 334 A C 0.334 177.720 177.584 -0.330 0.000 1.101 334 A CA -0.593 51.303 52.037 -0.234 0.000 0.771 334 A CB 1.180 20.122 19.000 -0.098 0.000 1.287 334 A HN 0.776 nan 8.150 nan 0.000 0.436 335 T N -1.071 113.370 114.554 -0.188 0.000 3.107 335 T HA 0.125 4.475 4.350 0.000 0.000 0.249 335 T C 0.362 175.109 174.700 0.080 0.000 1.096 335 T CA 0.109 62.199 62.100 -0.016 0.000 1.012 335 T CB -0.622 68.313 68.868 0.112 0.000 0.977 335 T HN 0.472 nan 8.240 nan 0.000 0.527 336 N N 1.953 120.677 118.700 0.040 0.000 2.405 336 N HA 0.348 5.088 4.740 0.000 0.000 0.269 336 N C 0.002 175.561 175.510 0.082 0.000 1.249 336 N CA -0.611 52.485 53.050 0.077 0.000 0.974 336 N CB 0.416 38.920 38.487 0.030 0.000 1.204 336 N HN 0.743 nan 8.380 nan 0.000 0.565 337 H N -2.174 116.908 119.070 0.021 0.000 2.534 337 H HA 0.339 4.895 4.556 0.000 0.000 0.364 337 H C -1.885 173.471 175.328 0.047 0.000 1.328 337 H CA -1.202 54.860 56.048 0.023 0.000 1.415 337 H CB 0.048 29.861 29.762 0.085 0.000 1.573 337 H HN 0.295 nan 8.280 nan 0.000 0.601 338 P HA -0.104 nan 4.420 nan 0.000 0.215 338 P C 1.357 178.547 177.300 -0.183 0.000 1.157 338 P CA 2.356 65.407 63.100 -0.082 0.000 0.874 338 P CB -0.227 31.596 31.700 0.205 0.000 0.790 339 G N -0.954 107.595 108.800 -0.419 0.000 3.026 339 G HA2 0.130 4.091 3.960 0.000 0.000 0.208 339 G HA3 0.130 4.091 3.960 0.000 0.000 0.208 339 G C 0.630 175.430 174.900 -0.167 0.000 1.169 339 G CA 0.256 45.268 45.100 -0.147 0.000 0.788 339 G HN 0.362 nan 8.290 nan 0.000 0.533 340 A N 1.187 123.815 122.820 -0.320 0.000 3.091 340 A HA 0.483 4.803 4.320 0.000 0.000 0.264 340 A C 1.505 179.094 177.584 0.009 0.000 1.673 340 A CA 0.375 52.380 52.037 -0.054 0.000 1.362 340 A CB -0.510 18.467 19.000 -0.038 0.000 1.137 340 A HN 0.288 nan 8.150 nan 0.000 0.617 341 T N -3.086 111.509 114.554 0.069 0.000 3.134 341 T HA 0.425 4.775 4.350 0.000 0.000 0.260 341 T C 1.251 176.003 174.700 0.088 0.000 1.027 341 T CA 0.772 62.901 62.100 0.049 0.000 0.913 341 T CB -0.020 68.898 68.868 0.083 0.000 1.046 341 T HN 1.771 nan 8.240 nan 0.000 0.553 342 G N 1.491 110.389 108.800 0.164 0.000 2.162 342 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 342 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 342 G C 0.476 175.447 174.900 0.117 0.000 0.976 342 G CA 0.354 45.537 45.100 0.138 0.000 0.655 342 G HN 0.513 nan 8.290 nan 0.000 0.533 343 D N 0.416 120.921 120.400 0.176 0.000 2.106 343 D HA -0.061 4.579 4.640 0.000 0.000 0.191 343 D C 2.550 178.913 176.300 0.107 0.000 0.997 343 D CA 2.165 56.267 54.000 0.171 0.000 0.834 343 D CB -0.813 40.085 40.800 0.163 0.000 0.956 343 D HN 0.593 nan 8.370 nan 0.000 0.448 344 G N 0.201 109.063 108.800 0.102 0.000 2.479 344 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 344 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 344 G C 1.390 176.325 174.900 0.058 0.000 1.115 344 G CA 0.175 45.323 45.100 0.080 0.000 0.757 344 G HN 0.228 nan 8.290 nan 0.000 0.560 345 L N 0.184 121.437 121.223 0.050 0.000 2.249 345 L HA 0.106 4.446 4.340 0.000 0.000 0.207 345 L C 1.813 178.685 176.870 0.003 0.000 1.090 345 L CA 1.247 56.096 54.840 0.014 0.000 0.802 345 L CB -0.387 41.662 42.059 -0.016 0.000 0.947 345 L HN 0.078 nan 8.230 nan 0.000 0.453 346 D N -0.515 119.898 120.400 0.022 0.000 2.084 346 D HA -0.152 4.488 4.640 0.000 0.000 0.196 346 D C 2.302 178.613 176.300 0.018 0.000 0.985 346 D CA 0.961 54.975 54.000 0.023 0.000 0.826 346 D CB -0.256 40.578 40.800 0.057 0.000 0.978 346 D HN 0.046 nan 8.370 nan 0.000 0.456 347 V N 1.208 121.138 119.914 0.027 0.000 2.231 347 V HA -0.303 3.817 4.120 0.000 0.000 0.248 347 V C 2.400 178.499 176.094 0.010 0.000 1.054 347 V CA 2.265 64.576 62.300 0.020 0.000 1.015 347 V CB -0.771 31.069 31.823 0.029 0.000 0.638 347 V HN 0.247 nan 8.190 nan 0.000 0.444 348 A N -1.052 121.774 122.820 0.010 0.000 1.933 348 A HA -0.166 4.154 4.320 0.000 0.000 0.218 348 A C 2.173 179.752 177.584 -0.009 0.000 1.175 348 A CA 1.888 53.925 52.037 -0.001 0.000 0.628 348 A CB -0.508 18.492 19.000 0.000 0.000 0.814 348 A HN 0.536 nan 8.150 nan 0.000 0.444 349 L N -0.522 120.696 121.223 -0.008 0.000 1.994 349 L HA -0.223 4.117 4.340 0.000 0.000 0.208 349 L C 2.719 179.582 176.870 -0.013 0.000 1.071 349 L CA 1.316 56.147 54.840 -0.014 0.000 0.745 349 L CB -0.509 41.540 42.059 -0.017 0.000 0.892 349 L HN 0.384 nan 8.230 nan 0.000 0.431 350 Q N -0.146 119.649 119.800 -0.009 0.000 2.364 350 Q HA -0.079 4.261 4.340 0.000 0.000 0.209 350 Q C 1.701 177.694 176.000 -0.012 0.000 0.977 350 Q CA 1.269 57.066 55.803 -0.010 0.000 0.885 350 Q CB -0.529 28.204 28.738 -0.008 0.000 0.941 350 Q HN 0.481 nan 8.270 nan 0.000 0.464 351 A N -0.129 122.684 122.820 -0.012 0.000 2.415 351 A HA 0.522 4.842 4.320 0.000 0.000 0.248 351 A C 1.278 178.849 177.584 -0.021 0.000 1.299 351 A CA 0.479 52.507 52.037 -0.015 0.000 0.899 351 A CB -0.248 18.744 19.000 -0.013 0.000 0.997 351 A HN 0.370 nan 8.150 nan 0.000 0.506 352 G N -1.755 107.033 108.800 -0.021 0.000 2.175 352 G HA2 0.070 4.030 3.960 0.000 0.000 0.244 352 G HA3 0.070 4.030 3.960 0.000 0.000 0.244 352 G C 0.541 175.424 174.900 -0.028 0.000 0.982 352 G CA 0.236 45.322 45.100 -0.024 0.000 0.641 352 G HN 1.591 nan 8.290 nan 0.000 0.527 353 A N -0.082 122.720 122.820 -0.029 0.000 2.346 353 A HA 0.862 5.182 4.320 0.000 0.000 0.252 353 A C 0.849 178.416 177.584 -0.028 0.000 1.089 353 A CA 0.950 52.966 52.037 -0.034 0.000 0.797 353 A CB 0.607 19.587 19.000 -0.033 0.000 1.047 353 A HN 2.071 nan 8.150 nan 0.000 0.494 354 A N 0.499 123.301 122.820 -0.031 0.000 2.306 354 A HA 0.696 5.016 4.320 0.000 0.000 0.314 354 A C 0.472 178.042 177.584 -0.023 0.000 1.164 354 A CA 0.218 52.240 52.037 -0.025 0.000 0.822 354 A CB 0.293 19.278 19.000 -0.025 0.000 1.130 354 A HN 1.604 nan 8.150 nan 0.000 0.496 355 T N -0.464 114.079 114.554 -0.018 0.000 2.932 355 T HA 0.830 5.180 4.350 0.000 0.000 0.289 355 T C -0.325 174.369 174.700 -0.010 0.000 1.039 355 T CA -0.849 61.240 62.100 -0.017 0.000 1.024 355 T CB 1.408 70.263 68.868 -0.022 0.000 1.090 355 T HN 1.086 nan 8.240 nan 0.000 0.496 356 R N -0.201 120.296 120.500 -0.005 0.000 2.764 356 R HA 0.546 4.886 4.340 0.000 0.000 0.270 356 R C -1.083 175.234 176.300 0.028 0.000 1.014 356 R CA -0.792 55.314 56.100 0.011 0.000 0.904 356 R CB 0.318 30.623 30.300 0.010 0.000 1.236 356 R HN 0.520 nan 8.270 nan 0.000 0.466 357 D N 0.584 121.026 120.400 0.071 0.000 2.978 357 D HA -0.214 4.427 4.640 0.000 0.000 0.226 357 D C 1.190 177.510 176.300 0.032 0.000 1.189 357 D CA 1.335 55.424 54.000 0.149 0.000 0.810 357 D CB -0.615 40.318 40.800 0.222 0.000 1.096 357 D HN 0.594 nan 8.370 nan 0.000 0.414 358 L N 0.687 121.845 121.223 -0.108 0.000 2.051 358 L HA -0.232 4.108 4.340 0.000 0.000 0.214 358 L C 2.668 179.220 176.870 -0.530 0.000 1.076 358 L CA 2.015 56.688 54.840 -0.278 0.000 0.758 358 L CB -0.590 41.171 42.059 -0.497 0.000 0.890 358 L HN 0.204 nan 8.230 nan 0.000 0.433 359 E N 0.659 120.508 120.200 -0.586 0.000 2.333 359 E HA -0.218 4.132 4.350 0.000 0.000 0.198 359 E C -0.014 176.350 176.600 -0.394 0.000 1.007 359 E CA 0.689 56.776 56.400 -0.521 0.000 0.845 359 E CB -0.370 29.143 29.700 -0.312 0.000 0.766 359 E HN 0.479 nan 8.360 nan 0.000 0.507 360 Y N 0.836 121.085 120.300 -0.086 0.000 2.452 360 Y HA 0.366 4.916 4.550 0.000 0.000 0.348 360 Y C 0.394 176.263 175.900 -0.053 0.000 0.985 360 Y CA -0.453 57.624 58.100 -0.039 0.000 1.214 360 Y CB 0.592 39.044 38.460 -0.012 0.000 1.136 360 Y HN -0.126 nan 8.280 nan 0.000 0.523 361 I N 3.698 124.314 120.570 0.076 0.000 2.406 361 I HA 0.252 4.422 4.170 0.000 0.000 0.290 361 I C -0.486 175.655 176.117 0.039 0.000 0.999 361 I CA -0.849 60.445 61.300 -0.010 0.000 1.124 361 I CB 1.877 39.842 38.000 -0.058 0.000 1.289 361 I HN 0.521 nan 8.210 nan 0.000 0.441 362 Q N 5.262 125.098 119.800 0.059 0.000 2.256 362 Q HA 0.756 5.096 4.340 0.000 0.000 0.257 362 Q C -1.188 174.893 176.000 0.136 0.000 0.936 362 Q CA -0.586 55.280 55.803 0.105 0.000 0.903 362 Q CB 1.976 30.794 28.738 0.133 0.000 1.263 362 Q HN 0.808 nan 8.270 nan 0.000 0.440 363 A N 3.401 126.292 122.820 0.119 0.000 2.322 363 A HA 0.486 4.806 4.320 0.000 0.000 0.327 363 A C -1.498 176.128 177.584 0.069 0.000 1.134 363 A CA -0.611 51.508 52.037 0.137 0.000 0.831 363 A CB 1.277 20.384 19.000 0.178 0.000 1.288 363 A HN 0.868 nan 8.150 nan 0.000 0.472 364 H N 1.303 120.331 119.070 -0.070 0.000 2.469 364 H HA 0.376 4.932 4.556 0.000 0.000 0.342 364 H C -2.046 173.226 175.328 -0.093 0.000 1.115 364 H CA -1.864 54.083 56.048 -0.169 0.000 1.204 364 H CB 2.299 31.842 29.762 -0.365 0.000 1.492 364 H HN 0.328 nan 8.280 nan 0.000 0.499 365 P HA -0.090 nan 4.420 nan 0.000 0.213 365 P C 0.401 177.774 177.300 0.121 0.000 1.170 365 P CA 1.228 64.348 63.100 0.034 0.000 0.889 365 P CB -0.105 31.574 31.700 -0.035 0.000 0.782 366 T N -2.273 112.427 114.554 0.244 0.000 2.811 366 T HA 0.421 4.771 4.350 0.000 0.000 0.309 366 T C -0.958 173.775 174.700 0.054 0.000 1.005 366 T CA -0.667 61.503 62.100 0.117 0.000 0.955 366 T CB -0.691 68.214 68.868 0.063 0.000 0.970 366 T HN 0.048 nan 8.240 nan 0.000 0.496 367 Y N 2.238 122.457 120.300 -0.137 0.000 2.477 367 Y HA 0.610 5.160 4.550 0.000 0.000 0.347 367 Y C -0.490 175.301 175.900 -0.182 0.000 0.981 367 Y CA -1.093 56.890 58.100 -0.195 0.000 1.033 367 Y CB 2.229 40.577 38.460 -0.186 0.000 1.245 367 Y HN 0.559 nan 8.280 nan 0.000 0.455 368 S N 7.872 123.142 115.700 -0.717 0.000 2.405 368 S HA 0.248 4.718 4.470 0.000 0.000 0.291 368 S C -1.849 172.347 174.600 -0.675 0.000 1.137 368 S CA -1.421 56.433 58.200 -0.578 0.000 1.061 368 S CB 0.680 63.610 63.200 -0.449 0.000 1.001 368 S HN 0.677 nan 8.310 nan 0.000 0.507 369 P HA -0.155 nan 4.420 nan 0.000 0.208 369 P C 1.350 178.518 177.300 -0.219 0.000 1.189 369 P CA 1.611 64.592 63.100 -0.198 0.000 0.931 369 P CB 0.090 31.718 31.700 -0.121 0.000 0.783 370 A N -0.668 122.044 122.820 -0.179 0.000 1.978 370 A HA -0.107 4.213 4.320 0.000 0.000 0.220 370 A C 2.445 179.916 177.584 -0.188 0.000 1.170 370 A CA 2.181 54.128 52.037 -0.150 0.000 0.636 370 A CB -1.874 17.064 19.000 -0.103 0.000 0.810 370 A HN 0.317 nan 8.150 nan 0.000 0.448 371 G N -1.460 107.201 108.800 -0.231 0.000 2.414 371 G HA2 0.228 4.188 3.960 0.000 0.000 0.215 371 G HA3 0.228 4.188 3.960 0.000 0.000 0.215 371 G C 1.410 176.155 174.900 -0.258 0.000 1.188 371 G CA 1.195 46.170 45.100 -0.208 0.000 0.783 371 G HN 1.743 nan 8.290 nan 0.000 0.537 372 G N -1.723 106.831 108.800 -0.409 0.000 2.157 372 G HA2 0.000 3.960 3.960 0.000 0.000 0.239 372 G HA3 0.000 3.960 3.960 0.000 0.000 0.239 372 G C 0.272 174.917 174.900 -0.424 0.000 0.982 372 G CA 0.805 45.668 45.100 -0.394 0.000 0.650 372 G HN 1.679 nan 8.290 nan 0.000 0.527 373 V N -2.784 116.827 119.914 -0.505 0.000 3.001 373 V HA 0.862 4.982 4.120 0.000 0.000 0.314 373 V C 0.574 176.458 176.094 -0.351 0.000 1.099 373 V CA -1.159 60.965 62.300 -0.292 0.000 0.989 373 V CB 2.045 33.822 31.823 -0.077 0.000 1.040 373 V HN 0.486 nan 8.190 nan 0.000 0.434 374 M N 3.160 122.716 119.600 -0.073 0.000 2.146 374 M HA 0.435 4.915 4.480 0.000 0.000 0.352 374 M C -0.970 175.219 176.300 -0.185 0.000 1.343 374 M CA -0.428 54.811 55.300 -0.101 0.000 1.115 374 M CB 0.538 33.041 32.600 -0.162 0.000 1.657 374 M HN 0.738 nan 8.290 nan 0.000 0.471 375 I N 4.668 125.081 120.570 -0.262 0.000 2.588 375 I HA 0.047 4.217 4.170 0.000 0.000 0.283 375 I C 1.038 177.086 176.117 -0.115 0.000 1.119 375 I CA 0.649 61.776 61.300 -0.288 0.000 1.419 375 I CB 1.341 39.093 38.000 -0.413 0.000 1.394 375 I HN 0.670 nan 8.210 nan 0.000 0.562 376 T N 3.699 118.291 114.554 0.063 0.000 2.802 376 T HA 0.011 4.361 4.350 0.000 0.000 0.305 376 T C 1.132 175.861 174.700 0.050 0.000 1.053 376 T CA -0.026 62.112 62.100 0.062 0.000 1.058 376 T CB 0.444 69.361 68.868 0.080 0.000 0.988 376 T HN 0.771 nan 8.240 nan 0.000 0.539 377 E N 1.414 121.657 120.200 0.072 0.000 2.358 377 E HA 0.120 4.470 4.350 0.000 0.000 0.195 377 E C 1.875 178.478 176.600 0.005 0.000 1.010 377 E CA 0.660 57.089 56.400 0.048 0.000 0.856 377 E CB -0.397 29.328 29.700 0.041 0.000 0.795 377 E HN 0.746 nan 8.360 nan 0.000 0.504 378 A N 0.167 122.986 122.820 -0.001 0.000 2.255 378 A HA 0.029 4.349 4.320 0.000 0.000 0.206 378 A C 1.809 179.362 177.584 -0.052 0.000 1.193 378 A CA 0.379 52.402 52.037 -0.024 0.000 0.794 378 A CB -0.102 18.880 19.000 -0.031 0.000 0.794 378 A HN 0.192 nan 8.150 nan 0.000 0.481 379 V N -0.463 119.413 119.914 -0.063 0.000 2.379 379 V HA -0.138 3.982 4.120 0.000 0.000 0.243 379 V C 2.444 178.482 176.094 -0.094 0.000 1.035 379 V CA 1.761 63.977 62.300 -0.140 0.000 1.035 379 V CB -0.681 31.032 31.823 -0.183 0.000 0.673 379 V HN 0.535 nan 8.190 nan 0.000 0.457 380 R N 0.434 120.904 120.500 -0.051 0.000 2.153 380 R HA 0.018 4.358 4.340 0.000 0.000 0.218 380 R C 2.395 178.688 176.300 -0.010 0.000 1.072 380 R CA 1.076 57.160 56.100 -0.027 0.000 0.990 380 R CB -0.588 29.692 30.300 -0.033 0.000 0.889 380 R HN 0.583 nan 8.270 nan 0.000 0.452 381 G N 0.975 109.766 108.800 -0.015 0.000 2.414 381 G HA2 -0.301 3.659 3.960 0.000 0.000 0.215 381 G HA3 -0.301 3.659 3.960 0.000 0.000 0.215 381 G C 1.216 176.121 174.900 0.008 0.000 1.188 381 G CA 0.691 45.788 45.100 -0.004 0.000 0.783 381 G HN 0.251 nan 8.290 nan 0.000 0.537 382 N N 0.122 118.817 118.700 -0.008 0.000 2.453 382 N HA 0.161 4.901 4.740 0.000 0.000 0.183 382 N C 1.243 176.770 175.510 0.029 0.000 1.041 382 N CA 1.333 54.381 53.050 -0.003 0.000 0.900 382 N CB 0.074 38.537 38.487 -0.040 0.000 0.961 382 N HN 0.443 nan 8.380 nan 0.000 0.443 383 G N -2.317 106.511 108.800 0.047 0.000 2.321 383 G HA2 0.187 4.147 3.960 0.000 0.000 0.219 383 G HA3 0.187 4.147 3.960 0.000 0.000 0.219 383 G C -0.653 174.308 174.900 0.103 0.000 1.057 383 G CA -0.180 44.980 45.100 0.099 0.000 0.849 383 G HN 0.426 nan 8.290 nan 0.000 0.520 384 A N 0.802 123.660 122.820 0.063 0.000 2.342 384 A HA 0.894 5.214 4.320 0.000 0.000 0.323 384 A C 0.280 177.846 177.584 -0.029 0.000 1.125 384 A CA -0.792 51.301 52.037 0.094 0.000 0.785 384 A CB 0.892 19.983 19.000 0.152 0.000 1.221 384 A HN 1.264 nan 8.150 nan 0.000 0.463 385 I N 0.147 120.656 120.570 -0.101 0.000 2.607 385 I HA 0.796 4.966 4.170 0.000 0.000 0.305 385 I C -0.724 175.320 176.117 -0.122 0.000 0.995 385 I CA -0.942 60.227 61.300 -0.218 0.000 1.148 385 I CB 1.575 39.323 38.000 -0.419 0.000 1.323 385 I HN 0.246 nan 8.210 nan 0.000 0.461 386 V N 4.702 124.501 119.914 -0.192 0.000 2.732 386 V HA 0.637 4.757 4.120 0.000 0.000 0.310 386 V C 0.011 176.002 176.094 -0.173 0.000 1.053 386 V CA -0.613 61.584 62.300 -0.171 0.000 0.957 386 V CB 2.207 33.865 31.823 -0.276 0.000 1.018 386 V HN 0.629 nan 8.190 nan 0.000 0.452 387 V N 3.305 123.249 119.914 0.051 0.000 3.012 387 V HA 0.446 4.566 4.120 0.000 0.000 0.307 387 V C -0.421 175.911 176.094 0.397 0.000 1.166 387 V CA -0.879 61.531 62.300 0.183 0.000 0.974 387 V CB 2.541 34.432 31.823 0.112 0.000 1.040 387 V HN 1.064 nan 8.190 nan 0.000 0.428 388 N N 3.472 122.421 118.700 0.414 0.000 2.431 388 N HA 0.314 5.054 4.740 0.000 0.000 0.289 388 N C 0.284 175.934 175.510 0.234 0.000 1.277 388 N CA -0.804 52.410 53.050 0.272 0.000 0.972 388 N CB 1.122 39.659 38.487 0.084 0.000 1.143 388 N HN 0.465 nan 8.380 nan 0.000 0.578 389 R N -0.436 120.166 120.500 0.170 0.000 2.366 389 R HA -0.038 4.302 4.340 0.000 0.000 0.201 389 R C 0.225 176.569 176.300 0.074 0.000 1.057 389 R CA 0.740 56.931 56.100 0.151 0.000 1.086 389 R CB -0.050 30.321 30.300 0.118 0.000 0.914 389 R HN 0.620 nan 8.270 nan 0.000 0.476 390 E N -1.628 118.616 120.200 0.073 0.000 2.539 390 E HA 0.166 4.516 4.350 0.000 0.000 0.215 390 E C 0.720 177.347 176.600 0.045 0.000 0.965 390 E CA 0.439 56.868 56.400 0.048 0.000 1.019 390 E CB 1.499 31.229 29.700 0.051 0.000 1.059 390 E HN 0.307 nan 8.360 nan 0.000 0.496 391 G N 1.861 110.698 108.800 0.062 0.000 2.136 391 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 391 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 391 G C -0.344 174.601 174.900 0.074 0.000 0.989 391 G CA 0.293 45.419 45.100 0.043 0.000 0.682 391 G HN 0.263 nan 8.290 nan 0.000 0.522 392 N N -0.369 118.406 118.700 0.124 0.000 2.292 392 N HA 0.611 5.351 4.740 0.000 0.000 0.303 392 N C 0.141 175.785 175.510 0.223 0.000 1.140 392 N CA -0.955 52.191 53.050 0.160 0.000 0.788 392 N CB 1.157 39.736 38.487 0.155 0.000 1.361 392 N HN 0.335 nan 8.380 nan 0.000 0.489 393 R N -0.086 120.549 120.500 0.224 0.000 2.707 393 R HA 0.264 4.604 4.340 0.000 0.000 0.270 393 R C -0.017 176.342 176.300 0.098 0.000 1.083 393 R CA -0.028 56.126 56.100 0.090 0.000 1.182 393 R CB 0.245 30.655 30.300 0.183 0.000 1.084 393 R HN 0.815 nan 8.270 nan 0.000 0.528 394 F N -2.019 117.690 119.950 -0.402 0.000 2.988 394 F HA 0.372 4.899 4.527 0.000 0.000 0.333 394 F C -0.994 174.363 175.800 -0.738 0.000 1.243 394 F CA -0.887 56.865 58.000 -0.413 0.000 1.041 394 F CB 0.274 39.203 39.000 -0.118 0.000 1.354 394 F HN 0.393 nan 8.300 nan 0.000 0.505 395 M N -0.628 118.081 119.600 -1.485 0.000 3.277 395 M HA 0.304 4.784 4.480 0.000 0.000 0.282 395 M C -1.606 174.266 176.300 -0.713 0.000 1.009 395 M CA -1.070 53.693 55.300 -0.896 0.000 0.822 395 M CB 0.140 32.530 32.600 -0.350 0.000 1.620 395 M HN 0.015 nan 8.290 nan 0.000 0.557 396 N N 0.179 118.724 118.700 -0.257 0.000 2.514 396 N HA 0.409 5.149 4.740 0.000 0.000 0.277 396 N C -0.145 175.277 175.510 -0.147 0.000 1.126 396 N CA 0.023 53.017 53.050 -0.093 0.000 0.978 396 N CB 1.220 39.718 38.487 0.018 0.000 1.106 396 N HN 0.771 nan 8.380 nan 0.000 0.461 397 E N 1.778 121.910 120.200 -0.113 0.000 2.299 397 E HA 0.074 4.424 4.350 0.000 0.000 0.193 397 E C 0.347 176.905 176.600 -0.070 0.000 0.998 397 E CA 0.732 57.060 56.400 -0.121 0.000 0.851 397 E CB -0.091 29.547 29.700 -0.103 0.000 0.795 397 E HN 0.780 nan 8.360 nan 0.000 0.492 398 I N -0.907 119.641 120.570 -0.037 0.000 3.261 398 I HA 0.324 4.495 4.170 0.000 0.000 0.341 398 I C 0.160 176.260 176.117 -0.028 0.000 1.355 398 I CA -0.386 60.898 61.300 -0.026 0.000 1.070 398 I CB 0.219 38.216 38.000 -0.005 0.000 1.742 398 I HN -0.193 nan 8.210 nan 0.000 0.498 399 T N 1.275 115.803 114.554 -0.042 0.000 2.936 399 T HA 0.379 4.729 4.350 0.000 0.000 0.282 399 T C 0.581 175.254 174.700 -0.045 0.000 1.003 399 T CA -0.073 62.005 62.100 -0.037 0.000 1.005 399 T CB 1.503 70.347 68.868 -0.040 0.000 1.097 399 T HN 0.551 nan 8.240 nan 0.000 0.532 400 T N 2.174 116.706 114.554 -0.036 0.000 2.817 400 T HA 0.215 4.565 4.350 0.000 0.000 0.295 400 T C 1.527 176.196 174.700 -0.052 0.000 0.958 400 T CA -0.665 61.408 62.100 -0.044 0.000 1.157 400 T CB 0.406 69.255 68.868 -0.030 0.000 0.898 400 T HN 0.670 nan 8.240 nan 0.000 0.536 401 R N 2.630 123.079 120.500 -0.084 0.000 2.267 401 R HA -0.199 4.141 4.340 0.000 0.000 0.259 401 R C 1.344 177.604 176.300 -0.066 0.000 1.192 401 R CA 1.997 58.028 56.100 -0.115 0.000 1.013 401 R CB -0.624 29.568 30.300 -0.180 0.000 0.877 401 R HN 0.873 nan 8.270 nan 0.000 0.474 402 D N -0.023 120.356 120.400 -0.034 0.000 2.240 402 D HA -0.054 4.586 4.640 0.000 0.000 0.206 402 D C 1.580 177.887 176.300 0.011 0.000 0.963 402 D CA 0.627 54.626 54.000 -0.002 0.000 0.863 402 D CB -0.255 40.547 40.800 0.004 0.000 0.973 402 D HN 0.124 nan 8.370 nan 0.000 0.501 403 K N 0.617 121.019 120.400 0.003 0.000 1.991 403 K HA 0.091 4.411 4.320 0.000 0.000 0.207 403 K C 2.303 178.919 176.600 0.027 0.000 1.045 403 K CA 1.081 57.378 56.287 0.017 0.000 0.937 403 K CB -0.255 32.251 32.500 0.011 0.000 0.720 403 K HN 0.133 nan 8.250 nan 0.000 0.438 404 A N 1.310 124.133 122.820 0.006 0.000 1.917 404 A HA -0.210 4.110 4.320 0.000 0.000 0.219 404 A C 2.242 179.861 177.584 0.058 0.000 1.182 404 A CA 2.185 54.234 52.037 0.019 0.000 0.633 404 A CB -0.662 18.321 19.000 -0.029 0.000 0.819 404 A HN 0.230 nan 8.150 nan 0.000 0.448 405 S N -0.255 115.468 115.700 0.038 0.000 2.368 405 S HA -0.039 4.431 4.470 0.000 0.000 0.225 405 S C 2.312 176.959 174.600 0.078 0.000 1.030 405 S CA 1.198 59.434 58.200 0.060 0.000 0.999 405 S CB -0.551 62.692 63.200 0.071 0.000 0.844 405 S HN 0.838 nan 8.310 nan 0.000 0.459 406 A N 2.057 124.918 122.820 0.069 0.000 1.841 406 A HA -0.008 4.312 4.320 0.000 0.000 0.216 406 A C 2.433 180.048 177.584 0.052 0.000 1.199 406 A CA 2.017 54.091 52.037 0.061 0.000 0.621 406 A CB -1.490 17.541 19.000 0.052 0.000 0.835 406 A HN 0.536 nan 8.150 nan 0.000 0.445 407 A N -0.251 122.622 122.820 0.089 0.000 1.884 407 A HA -0.196 4.124 4.320 0.000 0.000 0.219 407 A C 2.165 179.740 177.584 -0.015 0.000 1.197 407 A CA 1.912 54.025 52.037 0.128 0.000 0.637 407 A CB -0.800 18.396 19.000 0.326 0.000 0.827 407 A HN 0.540 nan 8.150 nan 0.000 0.450 408 I N -0.629 119.995 120.570 0.089 0.000 2.226 408 I HA -0.246 3.924 4.170 0.000 0.000 0.245 408 I C 2.145 178.163 176.117 -0.164 0.000 1.100 408 I CA 1.094 62.345 61.300 -0.081 0.000 1.374 408 I CB -0.273 37.780 38.000 0.088 0.000 1.057 408 I HN 0.263 nan 8.210 nan 0.000 0.413 409 L N -0.089 121.097 121.223 -0.062 0.000 2.456 409 L HA -0.163 4.177 4.340 0.000 0.000 0.224 409 L C 1.240 178.074 176.870 -0.059 0.000 1.148 409 L CA 0.954 55.774 54.840 -0.032 0.000 0.825 409 L CB -0.326 41.774 42.059 0.069 0.000 0.937 409 L HN 0.291 nan 8.230 nan 0.000 0.450 410 Q N -0.079 119.657 119.800 -0.108 0.000 2.341 410 Q HA 0.175 4.515 4.340 0.000 0.000 0.325 410 Q C -0.759 175.132 176.000 -0.182 0.000 0.920 410 Q CA -0.132 55.609 55.803 -0.104 0.000 1.065 410 Q CB 0.538 29.235 28.738 -0.068 0.000 1.218 410 Q HN 0.186 nan 8.270 nan 0.000 0.434 411 Q N -0.007 119.660 119.800 -0.222 0.000 2.359 411 Q HA 0.326 4.666 4.340 0.000 0.000 0.274 411 Q C -0.503 175.407 176.000 -0.150 0.000 1.074 411 Q CA -0.584 55.063 55.803 -0.260 0.000 0.810 411 Q CB 1.062 29.518 28.738 -0.469 0.000 1.342 411 Q HN 0.233 nan 8.270 nan 0.000 0.427 412 K N 0.383 120.725 120.400 -0.097 0.000 2.364 412 K HA 0.250 4.571 4.320 0.000 0.000 0.265 412 K C 1.106 177.675 176.600 -0.051 0.000 1.189 412 K CA 1.092 57.347 56.287 -0.053 0.000 1.224 412 K CB -1.573 30.913 32.500 -0.023 0.000 0.813 412 K HN 1.127 nan 8.250 nan 0.000 0.490 413 G N 1.900 110.672 108.800 -0.047 0.000 2.176 413 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 413 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 413 G C 0.441 175.300 174.900 -0.068 0.000 0.979 413 G CA 0.661 45.733 45.100 -0.045 0.000 0.641 413 G HN 1.628 nan 8.290 nan 0.000 0.530 414 E N -1.195 118.953 120.200 -0.086 0.000 2.637 414 E HA -0.167 4.183 4.350 0.000 0.000 0.265 414 E C 0.468 176.989 176.600 -0.132 0.000 1.073 414 E CA 1.097 57.436 56.400 -0.101 0.000 0.778 414 E CB -1.809 27.848 29.700 -0.071 0.000 1.362 414 E HN 1.039 nan 8.360 nan 0.000 0.413 415 S N -1.335 114.277 115.700 -0.147 0.000 2.661 415 S HA 0.963 5.433 4.470 0.000 0.000 0.285 415 S C -0.460 174.031 174.600 -0.182 0.000 1.138 415 S CA -0.565 57.525 58.200 -0.184 0.000 0.855 415 S CB 2.368 65.419 63.200 -0.249 0.000 1.136 415 S HN 0.497 nan 8.310 nan 0.000 0.484 416 A N 0.199 122.890 122.820 -0.214 0.000 2.588 416 A HA 0.809 5.129 4.320 0.000 0.000 0.290 416 A C -2.378 175.035 177.584 -0.285 0.000 1.136 416 A CA -0.706 51.292 52.037 -0.065 0.000 0.681 416 A CB 0.840 20.011 19.000 0.284 0.000 1.282 416 A HN 0.688 nan 8.150 nan 0.000 0.421 417 Y N -0.136 120.214 120.300 0.083 0.000 2.364 417 Y HA 0.542 5.092 4.550 0.000 0.000 0.340 417 Y C 0.001 175.923 175.900 0.037 0.000 0.975 417 Y CA -0.381 57.743 58.100 0.040 0.000 1.089 417 Y CB 1.897 40.370 38.460 0.022 0.000 1.192 417 Y HN 0.559 nan 8.280 nan 0.000 0.454 418 L N 4.492 125.821 121.223 0.177 0.000 2.313 418 L HA 0.410 4.750 4.340 0.000 0.000 0.282 418 L C -0.859 176.141 176.870 0.218 0.000 1.092 418 L CA -0.540 54.408 54.840 0.180 0.000 0.831 418 L CB 0.495 42.677 42.059 0.204 0.000 1.159 418 L HN 0.384 nan 8.230 nan 0.000 0.442 419 V N 5.483 125.495 119.914 0.163 0.000 2.407 419 V HA 0.470 4.590 4.120 0.000 0.000 0.291 419 V C -0.439 175.744 176.094 0.149 0.000 1.018 419 V CA -0.516 61.821 62.300 0.061 0.000 0.842 419 V CB 1.171 33.008 31.823 0.023 0.000 0.996 419 V HN 0.553 nan 8.190 nan 0.000 0.426 420 F N 2.396 122.431 119.950 0.141 0.000 2.629 420 F HA 0.931 5.458 4.527 0.000 0.000 0.316 420 F C -0.271 175.657 175.800 0.213 0.000 1.081 420 F CA -1.041 57.036 58.000 0.129 0.000 0.954 420 F CB 1.372 40.411 39.000 0.065 0.000 1.337 420 F HN 0.488 nan 8.300 nan 0.000 0.474 421 D N -0.256 120.306 120.400 0.269 0.000 2.607 421 D HA 0.206 4.846 4.640 0.000 0.000 0.253 421 D C -0.148 176.310 176.300 0.263 0.000 1.171 421 D CA -0.079 53.929 54.000 0.014 0.000 1.084 421 D CB 0.353 40.946 40.800 -0.344 0.000 1.203 421 D HN 0.688 nan 8.370 nan 0.000 0.629 422 D N -0.934 119.515 120.400 0.081 0.000 2.249 422 D HA -0.077 4.563 4.640 0.000 0.000 0.205 422 D C 1.958 178.310 176.300 0.086 0.000 0.962 422 D CA 0.854 54.968 54.000 0.190 0.000 0.860 422 D CB 0.217 41.067 40.800 0.083 0.000 0.955 422 D HN 0.203 nan 8.370 nan 0.000 0.505 423 S N -0.328 115.397 115.700 0.041 0.000 2.369 423 S HA -0.164 4.306 4.470 0.000 0.000 0.225 423 S C 1.899 176.528 174.600 0.047 0.000 1.043 423 S CA 1.177 59.401 58.200 0.040 0.000 1.074 423 S CB -0.267 62.959 63.200 0.043 0.000 0.962 423 S HN 0.262 nan 8.310 nan 0.000 0.433 424 I N 1.424 122.042 120.570 0.080 0.000 2.179 424 I HA -0.093 4.077 4.170 0.000 0.000 0.242 424 I C 2.642 178.747 176.117 -0.020 0.000 1.088 424 I CA 1.262 62.591 61.300 0.048 0.000 1.357 424 I CB -1.532 36.544 38.000 0.127 0.000 1.051 424 I HN 0.330 nan 8.210 nan 0.000 0.409 425 R N 1.687 122.197 120.500 0.017 0.000 2.091 425 R HA -0.188 4.152 4.340 0.000 0.000 0.238 425 R C 2.187 178.429 176.300 -0.096 0.000 1.136 425 R CA 1.568 57.606 56.100 -0.103 0.000 0.959 425 R CB -0.057 30.131 30.300 -0.187 0.000 0.856 425 R HN 0.417 nan 8.270 nan 0.000 0.437 426 K N -0.235 120.141 120.400 -0.039 0.000 2.103 426 K HA -0.044 4.276 4.320 0.000 0.000 0.204 426 K C 2.152 178.725 176.600 -0.046 0.000 1.052 426 K CA 1.499 57.765 56.287 -0.034 0.000 0.945 426 K CB -0.073 32.422 32.500 -0.007 0.000 0.722 426 K HN 0.209 nan 8.250 nan 0.000 0.443 427 S N 0.936 116.610 115.700 -0.042 0.000 2.368 427 S HA -0.103 4.367 4.470 0.000 0.000 0.224 427 S C 0.922 175.482 174.600 -0.067 0.000 1.029 427 S CA 0.504 58.678 58.200 -0.043 0.000 0.988 427 S CB -0.188 62.995 63.200 -0.028 0.000 0.838 427 S HN 0.134 nan 8.310 nan 0.000 0.462 428 L N 2.426 123.590 121.223 -0.098 0.000 2.287 428 L HA 0.432 4.772 4.340 0.000 0.000 0.280 428 L C 0.929 177.704 176.870 -0.158 0.000 1.055 428 L CA -0.312 54.454 54.840 -0.124 0.000 0.863 428 L CB 0.641 42.613 42.059 -0.145 0.000 1.245 428 L HN 0.029 nan 8.230 nan 0.000 0.432 429 K N 2.335 122.653 120.400 -0.138 0.000 2.228 429 K HA -0.258 4.062 4.320 0.000 0.000 0.205 429 K C 1.845 178.304 176.600 -0.235 0.000 1.045 429 K CA 1.350 57.544 56.287 -0.156 0.000 0.931 429 K CB -0.081 32.354 32.500 -0.108 0.000 0.727 429 K HN 0.813 nan 8.250 nan 0.000 0.458 430 A N 2.043 124.695 122.820 -0.280 0.000 1.873 430 A HA -0.212 4.108 4.320 0.000 0.000 0.218 430 A C 2.076 179.191 177.584 -0.781 0.000 1.193 430 A CA 1.623 53.384 52.037 -0.459 0.000 0.629 430 A CB -0.729 18.044 19.000 -0.378 0.000 0.826 430 A HN 0.242 nan 8.150 nan 0.000 0.447 431 I N -0.730 119.517 120.570 -0.539 0.000 2.290 431 I HA -0.320 3.850 4.170 0.000 0.000 0.253 431 I C 2.411 178.319 176.117 -0.349 0.000 1.112 431 I CA 2.008 63.102 61.300 -0.343 0.000 1.377 431 I CB -0.551 37.276 38.000 -0.287 0.000 1.060 431 I HN 0.349 nan 8.210 nan 0.000 0.428 432 E N 1.130 121.097 120.200 -0.387 0.000 2.204 432 E HA -0.107 4.244 4.350 0.000 0.000 0.194 432 E C 2.181 178.353 176.600 -0.713 0.000 0.989 432 E CA 1.161 57.285 56.400 -0.461 0.000 0.824 432 E CB -0.305 29.185 29.700 -0.350 0.000 0.756 432 E HN 0.488 nan 8.360 nan 0.000 0.477 433 G N -0.831 107.636 108.800 -0.555 0.000 2.421 433 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 433 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 433 G C 0.961 175.741 174.900 -0.199 0.000 1.143 433 G CA 0.641 45.512 45.100 -0.382 0.000 0.784 433 G HN 0.222 nan 8.290 nan 0.000 0.541 434 Y N 0.868 121.089 120.300 -0.133 0.000 2.145 434 Y HA -0.054 4.496 4.550 0.000 0.000 0.286 434 Y C 3.002 178.876 175.900 -0.044 0.000 1.145 434 Y CA 0.139 58.199 58.100 -0.067 0.000 1.148 434 Y CB -1.032 37.382 38.460 -0.076 0.000 0.981 434 Y HN 0.038 nan 8.280 nan 0.000 0.507 435 V N -0.210 119.717 119.914 0.023 0.000 2.490 435 V HA -0.267 3.853 4.120 0.000 0.000 0.250 435 V C 2.148 178.290 176.094 0.080 0.000 1.061 435 V CA 1.943 64.258 62.300 0.025 0.000 1.064 435 V CB -0.684 31.120 31.823 -0.031 0.000 0.670 435 V HN 0.458 nan 8.190 nan 0.000 0.461 436 H N -0.318 118.785 119.070 0.054 0.000 2.495 436 H HA 0.084 4.641 4.556 0.000 0.000 0.287 436 H C 1.979 177.352 175.328 0.073 0.000 1.033 436 H CA 0.832 56.901 56.048 0.035 0.000 1.307 436 H CB -0.217 29.542 29.762 -0.005 0.000 1.401 436 H HN 0.353 nan 8.280 nan 0.000 0.555 437 L N 0.339 121.703 121.223 0.234 0.000 2.599 437 L HA -0.011 4.329 4.340 0.000 0.000 0.230 437 L C 0.691 177.676 176.870 0.191 0.000 1.141 437 L CA 0.088 55.096 54.840 0.279 0.000 0.877 437 L CB -0.214 41.995 42.059 0.250 0.000 1.009 437 L HN 0.217 nan 8.230 nan 0.000 0.447 438 N N 0.550 119.341 118.700 0.150 0.000 2.741 438 N HA -0.236 4.504 4.740 0.000 0.000 0.250 438 N C 0.652 176.207 175.510 0.075 0.000 1.115 438 N CA 1.038 54.151 53.050 0.106 0.000 0.724 438 N CB -1.025 37.519 38.487 0.095 0.000 1.090 438 N HN 0.613 nan 8.380 nan 0.000 0.558 439 I N -3.920 116.697 120.570 0.078 0.000 4.018 439 I HA 0.248 4.418 4.170 0.000 0.000 0.337 439 I C 0.209 176.366 176.117 0.066 0.000 1.327 439 I CA -0.329 60.996 61.300 0.042 0.000 1.100 439 I CB 0.118 38.113 38.000 -0.008 0.000 1.025 439 I HN -0.114 nan 8.210 nan 0.000 0.396 440 V N 2.318 122.297 119.914 0.108 0.000 2.834 440 V HA 0.342 4.462 4.120 0.000 0.000 0.301 440 V C 0.247 176.412 176.094 0.119 0.000 1.066 440 V CA -0.524 61.861 62.300 0.142 0.000 1.052 440 V CB 1.101 33.049 31.823 0.208 0.000 1.021 440 V HN 0.166 nan 8.190 nan 0.000 0.480 441 K N 2.756 123.219 120.400 0.104 0.000 2.274 441 K HA 0.459 4.780 4.320 0.000 0.000 0.262 441 K C -0.535 176.087 176.600 0.038 0.000 0.961 441 K CA -0.314 56.004 56.287 0.053 0.000 0.833 441 K CB 2.058 34.569 32.500 0.018 0.000 1.102 441 K HN 0.795 nan 8.250 nan 0.000 0.436 442 E N 1.216 121.423 120.200 0.011 0.000 2.151 442 E HA 0.505 4.855 4.350 0.000 0.000 0.275 442 E C -0.802 175.737 176.600 -0.103 0.000 0.936 442 E CA -0.700 55.658 56.400 -0.069 0.000 0.777 442 E CB 1.452 31.148 29.700 -0.007 0.000 1.108 442 E HN 0.742 nan 8.360 nan 0.000 0.401 443 G N 3.336 112.039 108.800 -0.161 0.000 2.707 443 G HA2 0.144 4.104 3.960 0.000 0.000 0.299 443 G HA3 0.144 4.104 3.960 0.000 0.000 0.299 443 G C 0.118 174.981 174.900 -0.061 0.000 1.442 443 G CA -0.451 44.594 45.100 -0.092 0.000 1.009 443 G HN 0.399 nan 8.290 nan 0.000 0.515 444 K N 0.677 121.054 120.400 -0.038 0.000 2.505 444 K HA 0.112 4.432 4.320 0.000 0.000 0.192 444 K C 0.570 177.215 176.600 0.076 0.000 1.025 444 K CA 0.509 56.795 56.287 -0.001 0.000 1.086 444 K CB 0.184 32.670 32.500 -0.023 0.000 0.840 444 K HN 0.770 nan 8.250 nan 0.000 0.514 445 T N -3.934 110.659 114.554 0.063 0.000 2.885 445 T HA 0.362 4.712 4.350 0.000 0.000 0.322 445 T C 1.097 175.672 174.700 -0.209 0.000 1.387 445 T CA -0.782 61.308 62.100 -0.018 0.000 1.041 445 T CB 0.824 69.657 68.868 -0.058 0.000 1.287 445 T HN -0.101 nan 8.240 nan 0.000 0.491 446 I N 0.675 120.946 120.570 -0.498 0.000 2.530 446 I HA -0.155 4.015 4.170 0.000 0.000 0.257 446 I C 2.078 178.014 176.117 -0.302 0.000 1.179 446 I CA 1.432 62.376 61.300 -0.593 0.000 1.440 446 I CB -0.409 37.173 38.000 -0.697 0.000 1.087 446 I HN 0.764 nan 8.210 nan 0.000 0.440 447 E N 0.105 120.181 120.200 -0.207 0.000 2.447 447 E HA -0.038 4.312 4.350 0.000 0.000 0.195 447 E C 1.725 178.256 176.600 -0.115 0.000 1.028 447 E CA 0.030 56.345 56.400 -0.142 0.000 0.876 447 E CB 0.066 29.699 29.700 -0.112 0.000 0.885 447 E HN 0.374 nan 8.360 nan 0.000 0.500 448 E N 0.924 121.058 120.200 -0.109 0.000 2.216 448 E HA -0.025 4.325 4.350 0.000 0.000 0.192 448 E C 1.939 178.485 176.600 -0.091 0.000 0.988 448 E CA 0.300 56.650 56.400 -0.083 0.000 0.834 448 E CB 0.202 29.864 29.700 -0.062 0.000 0.772 448 E HN 0.316 nan 8.360 nan 0.000 0.479 449 L N 0.256 121.411 121.223 -0.112 0.000 2.068 449 L HA -0.088 4.252 4.340 0.000 0.000 0.204 449 L C 2.409 179.192 176.870 -0.146 0.000 1.076 449 L CA 1.070 55.838 54.840 -0.121 0.000 0.753 449 L CB -0.326 41.657 42.059 -0.125 0.000 0.910 449 L HN 0.038 nan 8.230 nan 0.000 0.439 450 A N 0.042 122.770 122.820 -0.153 0.000 1.917 450 A HA -0.285 4.035 4.320 0.000 0.000 0.219 450 A C 2.227 179.733 177.584 -0.131 0.000 1.182 450 A CA 2.007 53.951 52.037 -0.156 0.000 0.633 450 A CB -0.484 18.434 19.000 -0.136 0.000 0.819 450 A HN 0.379 nan 8.150 nan 0.000 0.448 451 K N -1.074 119.264 120.400 -0.103 0.000 2.147 451 K HA -0.148 4.172 4.320 0.000 0.000 0.205 451 K C 2.310 178.863 176.600 -0.078 0.000 1.049 451 K CA 1.292 57.531 56.287 -0.081 0.000 0.936 451 K CB -0.090 32.371 32.500 -0.065 0.000 0.722 451 K HN 0.457 nan 8.250 nan 0.000 0.446 452 Q N 0.442 120.189 119.800 -0.089 0.000 2.062 452 Q HA -0.004 4.336 4.340 0.000 0.000 0.196 452 Q C 2.171 178.115 176.000 -0.094 0.000 0.967 452 Q CA 1.067 56.825 55.803 -0.076 0.000 0.832 452 Q CB 0.010 28.706 28.738 -0.070 0.000 0.899 452 Q HN 0.350 nan 8.270 nan 0.000 0.442 453 I N 0.280 120.750 120.570 -0.167 0.000 2.286 453 I HA -0.218 3.952 4.170 0.000 0.000 0.245 453 I C 0.107 176.100 176.117 -0.206 0.000 1.104 453 I CA 1.015 62.146 61.300 -0.282 0.000 1.397 453 I CB 0.292 37.946 38.000 -0.577 0.000 1.072 453 I HN 0.179 nan 8.210 nan 0.000 0.417 454 D N -0.258 120.045 120.400 -0.161 0.000 3.128 454 D HA -0.085 4.555 4.640 0.000 0.000 0.208 454 D C -0.261 175.981 176.300 -0.097 0.000 1.003 454 D CA 0.624 54.566 54.000 -0.096 0.000 0.956 454 D CB -1.107 39.666 40.800 -0.045 0.000 1.051 454 D HN 0.200 nan 8.370 nan 0.000 0.452 455 V N -2.112 117.721 119.914 -0.136 0.000 3.211 455 V HA 0.899 5.020 4.120 0.000 0.000 0.319 455 V C -2.306 173.742 176.094 -0.078 0.000 1.096 455 V CA -1.494 60.746 62.300 -0.100 0.000 1.029 455 V CB 1.355 33.100 31.823 -0.130 0.000 1.137 455 V HN -0.133 nan 8.190 nan 0.000 0.453 456 P HA 0.287 nan 4.420 nan 0.000 0.276 456 P C 0.523 177.787 177.300 -0.061 0.000 1.264 456 P CA 0.242 63.313 63.100 -0.048 0.000 0.769 456 P CB 1.169 32.852 31.700 -0.029 0.000 0.840 457 A N 4.836 127.615 122.820 -0.068 0.000 1.908 457 A HA -0.150 4.170 4.320 0.000 0.000 0.218 457 A C 2.176 179.714 177.584 -0.077 0.000 1.181 457 A CA 2.099 54.086 52.037 -0.082 0.000 0.627 457 A CB -1.361 17.592 19.000 -0.079 0.000 0.818 457 A HN 0.523 nan 8.150 nan 0.000 0.445 458 A N -0.793 121.992 122.820 -0.058 0.000 1.933 458 A HA -0.113 4.208 4.320 0.000 0.000 0.218 458 A C 1.987 179.544 177.584 -0.044 0.000 1.175 458 A CA 2.067 54.075 52.037 -0.050 0.000 0.628 458 A CB -0.397 18.581 19.000 -0.037 0.000 0.814 458 A HN 0.481 nan 8.150 nan 0.000 0.444 459 E N -0.267 119.911 120.200 -0.036 0.000 2.072 459 E HA -0.011 4.339 4.350 0.000 0.000 0.190 459 E C 1.893 178.476 176.600 -0.027 0.000 0.982 459 E CA 0.539 56.926 56.400 -0.020 0.000 0.803 459 E CB -0.260 29.436 29.700 -0.006 0.000 0.755 459 E HN 0.506 nan 8.360 nan 0.000 0.453 460 L N -0.298 120.894 121.223 -0.051 0.000 2.093 460 L HA -0.108 4.232 4.340 0.000 0.000 0.208 460 L C 2.087 178.902 176.870 -0.092 0.000 1.085 460 L CA 1.319 56.117 54.840 -0.069 0.000 0.755 460 L CB -0.418 41.578 42.059 -0.104 0.000 0.904 460 L HN 0.214 nan 8.230 nan 0.000 0.435 461 A N -0.339 122.419 122.820 -0.104 0.000 1.969 461 A HA -0.249 4.071 4.320 0.000 0.000 0.218 461 A C 2.262 179.798 177.584 -0.080 0.000 1.169 461 A CA 1.646 53.612 52.037 -0.118 0.000 0.635 461 A CB -0.292 18.639 19.000 -0.115 0.000 0.810 461 A HN 0.309 nan 8.150 nan 0.000 0.445 462 K N -0.285 120.083 120.400 -0.053 0.000 2.057 462 K HA -0.131 4.189 4.320 0.000 0.000 0.207 462 K C 2.102 178.688 176.600 -0.024 0.000 1.049 462 K CA 2.061 58.327 56.287 -0.035 0.000 0.931 462 K CB -0.230 32.259 32.500 -0.018 0.000 0.714 462 K HN 0.638 nan 8.250 nan 0.000 0.440 463 T N -1.012 113.540 114.554 -0.003 0.000 2.735 463 T HA -0.075 4.275 4.350 0.000 0.000 0.256 463 T C 1.930 176.648 174.700 0.031 0.000 1.042 463 T CA 1.132 63.253 62.100 0.035 0.000 1.147 463 T CB -0.769 68.140 68.868 0.069 0.000 0.865 463 T HN -0.047 nan 8.240 nan 0.000 0.421 464 V N 3.214 123.130 119.914 0.002 0.000 2.223 464 V HA -0.327 3.793 4.120 0.000 0.000 0.253 464 V C 3.140 179.255 176.094 0.036 0.000 1.061 464 V CA 2.893 65.207 62.300 0.023 0.000 1.035 464 V CB -2.105 29.681 31.823 -0.060 0.000 0.653 464 V HN 0.810 nan 8.190 nan 0.000 0.454 465 T N 0.013 114.550 114.554 -0.028 0.000 2.620 465 T HA -0.341 4.009 4.350 0.000 0.000 0.267 465 T C 1.907 176.531 174.700 -0.128 0.000 1.044 465 T CA 2.338 64.404 62.100 -0.057 0.000 1.161 465 T CB -0.976 67.852 68.868 -0.066 0.000 0.862 465 T HN 0.704 nan 8.240 nan 0.000 0.438 466 A N 0.609 123.324 122.820 -0.175 0.000 1.908 466 A HA -0.080 4.240 4.320 0.000 0.000 0.218 466 A C 2.207 179.340 177.584 -0.751 0.000 1.181 466 A CA 1.858 53.643 52.037 -0.420 0.000 0.627 466 A CB -1.337 17.474 19.000 -0.314 0.000 0.818 466 A HN 0.680 nan 8.150 nan 0.000 0.445 467 Y N 0.859 120.917 120.300 -0.402 0.000 2.224 467 Y HA -0.259 4.291 4.550 0.000 0.000 0.289 467 Y C 2.269 178.127 175.900 -0.069 0.000 1.146 467 Y CA 2.051 60.069 58.100 -0.136 0.000 1.182 467 Y CB -0.347 38.170 38.460 0.094 0.000 0.983 467 Y HN 0.493 nan 8.280 nan 0.000 0.524 468 N N -0.202 118.475 118.700 -0.038 0.000 2.084 468 N HA -0.136 4.604 4.740 0.000 0.000 0.190 468 N C 2.154 177.590 175.510 -0.123 0.000 1.030 468 N CA 1.821 54.848 53.050 -0.040 0.000 0.849 468 N CB -0.843 37.661 38.487 0.029 0.000 1.012 468 N HN 0.424 nan 8.380 nan 0.000 0.423 469 G N -0.372 108.314 108.800 -0.191 0.000 2.476 469 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 469 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 469 G C 1.093 175.976 174.900 -0.028 0.000 1.164 469 G CA 0.882 45.898 45.100 -0.139 0.000 0.768 469 G HN 0.279 nan 8.290 nan 0.000 0.560 470 F N 0.730 120.585 119.950 -0.158 0.000 2.120 470 F HA -0.095 4.432 4.527 0.000 0.000 0.300 470 F C 2.892 178.548 175.800 -0.241 0.000 1.095 470 F CA 0.319 58.188 58.000 -0.217 0.000 1.249 470 F CB -1.196 37.605 39.000 -0.332 0.000 0.995 470 F HN 0.014 nan 8.300 nan 0.000 0.480 471 V N -0.022 119.825 119.914 -0.111 0.000 2.515 471 V HA -0.265 3.855 4.120 0.000 0.000 0.250 471 V C 2.594 178.672 176.094 -0.026 0.000 1.058 471 V CA 2.200 64.441 62.300 -0.098 0.000 1.064 471 V CB -1.207 30.561 31.823 -0.093 0.000 0.675 471 V HN 0.422 nan 8.190 nan 0.000 0.461 472 K N 0.656 121.048 120.400 -0.014 0.000 1.984 472 K HA -0.205 4.115 4.320 0.000 0.000 0.209 472 K C 2.318 178.922 176.600 0.008 0.000 1.046 472 K CA 1.928 58.215 56.287 -0.000 0.000 0.934 472 K CB -1.325 31.172 32.500 -0.004 0.000 0.717 472 K HN 0.701 nan 8.250 nan 0.000 0.438 473 S N -1.560 114.154 115.700 0.023 0.000 2.402 473 S HA 0.251 4.721 4.470 0.000 0.000 0.229 473 S C 2.020 176.626 174.600 0.010 0.000 1.021 473 S CA 1.095 59.310 58.200 0.025 0.000 0.974 473 S CB -0.123 63.109 63.200 0.053 0.000 0.800 473 S HN 1.705 nan 8.310 nan 0.000 0.484 474 G N 0.172 108.974 108.800 0.003 0.000 2.213 474 G HA2 -0.000 3.960 3.960 0.000 0.000 0.236 474 G HA3 -0.000 3.960 3.960 0.000 0.000 0.236 474 G C 0.073 174.951 174.900 -0.037 0.000 0.991 474 G CA 0.239 45.330 45.100 -0.015 0.000 0.629 474 G HN 1.052 nan 8.290 nan 0.000 0.517 475 K N 0.320 120.698 120.400 -0.036 0.000 2.207 475 K HA 0.727 5.047 4.320 0.000 0.000 0.255 475 K C -0.729 175.717 176.600 -0.258 0.000 0.941 475 K CA -0.065 56.158 56.287 -0.108 0.000 0.825 475 K CB 1.646 34.102 32.500 -0.072 0.000 1.119 475 K HN 0.542 nan 8.250 nan 0.000 0.430 476 D N 1.192 121.277 120.400 -0.525 0.000 2.453 476 D HA 0.525 5.165 4.640 0.000 0.000 0.238 476 D C 1.037 176.646 176.300 -1.152 0.000 1.088 476 D CA 0.088 53.274 54.000 -1.357 0.000 0.854 476 D CB 1.386 41.739 40.800 -0.745 0.000 1.076 476 D HN 0.539 nan 8.370 nan 0.000 0.533 477 A N 4.238 126.215 122.820 -1.405 0.000 1.842 477 A HA -0.280 4.040 4.320 0.000 0.000 0.217 477 A C 1.857 179.190 177.584 -0.419 0.000 1.206 477 A CA 1.855 53.619 52.037 -0.455 0.000 0.630 477 A CB -0.804 18.206 19.000 0.017 0.000 0.839 477 A HN 0.750 nan 8.150 nan 0.000 0.447 478 Q N -1.161 118.425 119.800 -0.357 0.000 1.914 478 Q HA -0.197 4.143 4.340 0.000 0.000 0.222 478 Q C 0.202 175.708 176.000 -0.823 0.000 1.031 478 Q CA 1.735 57.210 55.803 -0.547 0.000 0.886 478 Q CB -0.380 28.154 28.738 -0.340 0.000 0.982 478 Q HN 0.627 nan 8.270 nan 0.000 0.417 479 F N -0.500 119.395 119.950 -0.092 0.000 2.525 479 F HA 0.165 4.692 4.527 0.000 0.000 0.346 479 F C 0.861 176.597 175.800 -0.107 0.000 1.072 479 F CA -0.958 57.003 58.000 -0.065 0.000 1.033 479 F CB 0.746 39.733 39.000 -0.021 0.000 1.324 479 F HN -0.040 nan 8.300 nan 0.000 0.491 480 E N -0.709 119.573 120.200 0.138 0.000 2.463 480 E HA 0.026 4.376 4.350 0.000 0.000 0.191 480 E C 0.129 176.744 176.600 0.024 0.000 1.083 480 E CA -0.191 56.232 56.400 0.040 0.000 0.872 480 E CB -0.307 29.423 29.700 0.049 0.000 0.966 480 E HN 0.259 nan 8.360 nan 0.000 0.491 481 R N 2.637 123.163 120.500 0.044 0.000 2.483 481 R HA -0.004 4.336 4.340 0.000 0.000 0.329 481 R C -1.422 174.884 176.300 0.010 0.000 0.961 481 R CA -0.902 55.222 56.100 0.041 0.000 1.041 481 R CB 0.490 30.850 30.300 0.099 0.000 0.930 481 R HN 0.003 nan 8.270 nan 0.000 0.413 482 P HA -0.097 nan 4.420 nan 0.000 0.212 482 P C -0.189 177.115 177.300 0.006 0.000 1.180 482 P CA 0.908 64.007 63.100 -0.001 0.000 0.902 482 P CB -0.025 31.675 31.700 -0.000 0.000 0.778 483 D N 0.151 120.563 120.400 0.020 0.000 2.313 483 D HA 0.281 4.921 4.640 0.000 0.000 0.239 483 D C -0.838 175.496 176.300 0.056 0.000 1.142 483 D CA -0.399 53.618 54.000 0.027 0.000 0.847 483 D CB 0.126 40.940 40.800 0.024 0.000 1.082 483 D HN -0.161 nan 8.370 nan 0.000 0.480 484 L N 7.106 128.358 121.223 0.048 0.000 2.387 484 L HA 0.344 4.684 4.340 0.000 0.000 0.259 484 L C -1.632 175.283 176.870 0.075 0.000 1.050 484 L CA -1.297 53.590 54.840 0.079 0.000 0.922 484 L CB 1.433 43.489 42.059 -0.005 0.000 1.280 484 L HN 0.268 nan 8.230 nan 0.000 0.449 485 P HA 0.012 nan 4.420 nan 0.000 0.202 485 P C -0.077 177.276 177.300 0.089 0.000 1.027 485 P CA 0.581 63.726 63.100 0.075 0.000 0.791 485 P CB 0.216 31.957 31.700 0.069 0.000 0.612 486 R N 0.526 121.092 120.500 0.109 0.000 2.539 486 R HA 0.129 4.469 4.340 0.000 0.000 0.275 486 R C 1.360 177.765 176.300 0.174 0.000 1.077 486 R CA -0.090 56.080 56.100 0.116 0.000 1.097 486 R CB 0.203 30.565 30.300 0.103 0.000 1.018 486 R HN 0.344 nan 8.270 nan 0.000 0.483 487 E N 1.224 121.511 120.200 0.144 0.000 2.268 487 E HA -0.130 4.220 4.350 0.000 0.000 0.195 487 E C 0.307 177.049 176.600 0.237 0.000 0.995 487 E CA 0.416 56.915 56.400 0.165 0.000 0.836 487 E CB 0.014 29.777 29.700 0.105 0.000 0.763 487 E HN 0.420 nan 8.360 nan 0.000 0.491 488 L N 0.393 121.743 121.223 0.212 0.000 3.418 488 L HA -0.194 4.146 4.340 0.000 0.000 0.493 488 L C 0.325 177.372 176.870 0.295 0.000 1.315 488 L CA -0.231 54.752 54.840 0.238 0.000 0.885 488 L CB -0.624 41.600 42.059 0.276 0.000 1.727 488 L HN 0.075 nan 8.230 nan 0.000 0.837 489 V N -0.402 119.630 119.914 0.197 0.000 3.485 489 V HA 0.246 4.366 4.120 0.000 0.000 0.280 489 V C 0.787 176.950 176.094 0.114 0.000 1.495 489 V CA 0.648 63.114 62.300 0.277 0.000 1.018 489 V CB 1.331 33.263 31.823 0.182 0.000 0.818 489 V HN 0.119 nan 8.190 nan 0.000 0.436 490 V N 3.044 122.909 119.914 -0.081 0.000 2.439 490 V HA 0.503 4.623 4.120 0.000 0.000 0.271 490 V C 0.775 176.596 176.094 -0.455 0.000 1.040 490 V CA 0.323 62.532 62.300 -0.153 0.000 1.002 490 V CB 0.686 32.462 31.823 -0.078 0.000 1.000 490 V HN 0.450 nan 8.190 nan 0.000 0.477 491 A N 8.992 131.619 122.820 -0.322 0.000 2.404 491 A HA 0.649 4.969 4.320 0.000 0.000 0.273 491 A C -2.364 175.062 177.584 -0.263 0.000 1.144 491 A CA -1.003 50.808 52.037 -0.377 0.000 0.806 491 A CB 0.047 19.065 19.000 0.031 0.000 1.080 491 A HN 0.655 nan 8.150 nan 0.000 0.509 492 P HA 0.633 nan 4.420 nan 0.000 0.285 492 P C -1.014 175.763 177.300 -0.873 0.000 1.280 492 P CA -0.458 62.357 63.100 -0.475 0.000 0.862 492 P CB 0.822 32.237 31.700 -0.475 0.000 1.153 493 F N 0.668 120.273 119.950 -0.574 0.000 2.482 493 F HA 0.499 5.026 4.527 0.000 0.000 0.331 493 F C -0.135 175.289 175.800 -0.627 0.000 1.115 493 F CA -0.084 57.638 58.000 -0.464 0.000 0.955 493 F CB 1.273 40.123 39.000 -0.249 0.000 1.136 493 F HN 0.230 nan 8.300 nan 0.000 0.452 494 Y N 1.269 121.418 120.300 -0.252 0.000 2.570 494 Y HA 0.841 5.391 4.550 0.000 0.000 0.345 494 Y C -0.228 175.332 175.900 -0.567 0.000 1.014 494 Y CA -1.383 56.447 58.100 -0.451 0.000 1.063 494 Y CB 2.128 40.096 38.460 -0.820 0.000 1.272 494 Y HN 0.643 nan 8.280 nan 0.000 0.477 495 A N 1.696 124.415 122.820 -0.168 0.000 2.589 495 A HA 0.754 5.074 4.320 0.000 0.000 0.296 495 A C -2.305 175.344 177.584 0.108 0.000 1.062 495 A CA -0.595 51.406 52.037 -0.060 0.000 0.686 495 A CB 1.518 20.507 19.000 -0.019 0.000 1.282 495 A HN 0.761 nan 8.150 nan 0.000 0.404 496 L N 1.600 122.940 121.223 0.195 0.000 2.406 496 L HA 0.410 4.750 4.340 0.000 0.000 0.270 496 L C 0.095 177.001 176.870 0.059 0.000 0.982 496 L CA -0.348 54.575 54.840 0.137 0.000 0.843 496 L CB 1.481 43.612 42.059 0.119 0.000 1.225 496 L HN 0.974 nan 8.230 nan 0.000 0.412 497 E N 4.178 124.374 120.200 -0.006 0.000 2.415 497 E HA 0.196 4.546 4.350 0.000 0.000 0.263 497 E C -0.944 175.521 176.600 -0.226 0.000 0.995 497 E CA -0.194 56.031 56.400 -0.292 0.000 0.915 497 E CB 0.662 30.169 29.700 -0.322 0.000 0.951 497 E HN 0.443 nan 8.360 nan 0.000 0.449 498 I N 1.322 121.748 120.570 -0.240 0.000 2.785 498 I HA 0.837 5.008 4.170 0.000 0.000 0.302 498 I C -1.077 174.963 176.117 -0.127 0.000 1.069 498 I CA -0.976 60.235 61.300 -0.148 0.000 1.045 498 I CB 2.261 40.208 38.000 -0.089 0.000 1.236 498 I HN 0.442 nan 8.210 nan 0.000 0.429 499 A N 3.596 126.375 122.820 -0.069 0.000 2.555 499 A HA 0.853 5.173 4.320 0.000 0.000 0.297 499 A C -3.109 174.422 177.584 -0.089 0.000 1.060 499 A CA -1.387 50.593 52.037 -0.097 0.000 0.710 499 A CB 0.959 19.880 19.000 -0.132 0.000 1.282 499 A HN 0.573 nan 8.150 nan 0.000 0.399 500 P HA 0.407 nan 4.420 nan 0.000 0.267 500 P C -0.220 176.870 177.300 -0.349 0.000 1.201 500 P CA 0.464 63.459 63.100 -0.175 0.000 0.775 500 P CB 0.797 32.430 31.700 -0.112 0.000 0.854 501 A N 1.435 124.140 122.820 -0.193 0.000 2.589 501 A HA 0.440 4.760 4.320 0.000 0.000 0.296 501 A C -0.923 176.657 177.584 -0.007 0.000 1.062 501 A CA -0.637 51.257 52.037 -0.237 0.000 0.686 501 A CB 0.731 19.318 19.000 -0.689 0.000 1.282 501 A HN 0.269 nan 8.150 nan 0.000 0.404 502 V N 1.950 121.905 119.914 0.067 0.000 2.694 502 V HA 0.112 4.232 4.120 0.000 0.000 0.306 502 V C 1.122 177.265 176.094 0.081 0.000 1.054 502 V CA 1.654 64.004 62.300 0.083 0.000 1.161 502 V CB 0.752 32.602 31.823 0.045 0.000 0.916 502 V HN 1.179 nan 8.190 nan 0.000 0.490 503 H N 2.527 121.589 119.070 -0.013 0.000 2.602 503 H HA 0.296 4.852 4.556 0.000 0.000 0.222 503 H C 0.148 175.512 175.328 0.061 0.000 0.886 503 H CA 0.725 56.786 56.048 0.021 0.000 1.008 503 H CB 0.524 30.341 29.762 0.092 0.000 1.380 503 H HN 0.796 nan 8.280 nan 0.000 0.417 504 H N -0.407 118.585 119.070 -0.130 0.000 3.038 504 H HA 0.446 5.003 4.556 0.000 0.000 0.362 504 H C -1.271 173.931 175.328 -0.210 0.000 1.167 504 H CA -0.183 55.722 56.048 -0.238 0.000 1.197 504 H CB 1.417 31.017 29.762 -0.270 0.000 1.840 504 H HN 0.203 nan 8.280 nan 0.000 0.540 505 T N 3.447 117.552 114.554 -0.748 0.000 2.853 505 T HA 0.199 4.549 4.350 0.000 0.000 0.317 505 T C 1.008 175.527 174.700 -0.302 0.000 1.059 505 T CA -0.815 60.962 62.100 -0.538 0.000 0.954 505 T CB 0.643 68.981 68.868 -0.883 0.000 0.994 505 T HN 0.533 nan 8.240 nan 0.000 0.479 506 M N 2.910 122.530 119.600 0.033 0.000 2.159 506 M HA 0.167 4.647 4.480 0.000 0.000 0.263 506 M C 1.745 178.113 176.300 0.113 0.000 1.063 506 M CA 1.108 56.521 55.300 0.189 0.000 1.110 506 M CB -0.662 32.065 32.600 0.212 0.000 1.374 506 M HN 0.852 nan 8.290 nan 0.000 0.411 507 G N -1.238 107.618 108.800 0.093 0.000 2.588 507 G HA2 0.526 4.486 3.960 0.000 0.000 0.278 507 G HA3 0.526 4.486 3.960 0.000 0.000 0.278 507 G C 0.146 175.089 174.900 0.072 0.000 1.307 507 G CA -0.106 45.043 45.100 0.081 0.000 1.016 507 G HN 0.613 nan 8.290 nan 0.000 0.503 508 G N -2.040 106.787 108.800 0.044 0.000 2.351 508 G HA2 0.292 4.252 3.960 0.000 0.000 0.279 508 G HA3 0.292 4.252 3.960 0.000 0.000 0.279 508 G C -0.652 174.247 174.900 -0.001 0.000 1.297 508 G CA -0.854 44.266 45.100 0.033 0.000 0.886 508 G HN 0.744 nan 8.290 nan 0.000 0.493 509 L N 0.368 121.586 121.223 -0.007 0.000 2.506 509 L HA 0.311 4.651 4.340 0.000 0.000 0.281 509 L C 0.703 177.552 176.870 -0.035 0.000 1.228 509 L CA -0.396 54.431 54.840 -0.020 0.000 0.850 509 L CB 0.484 42.533 42.059 -0.017 0.000 1.110 509 L HN 0.279 nan 8.230 nan 0.000 0.496 510 V N 4.432 124.324 119.914 -0.037 0.000 2.461 510 V HA 0.348 4.468 4.120 0.000 0.000 0.275 510 V C 0.336 176.399 176.094 -0.052 0.000 1.047 510 V CA -0.081 62.193 62.300 -0.044 0.000 0.955 510 V CB 1.164 32.966 31.823 -0.035 0.000 0.988 510 V HN 0.598 nan 8.190 nan 0.000 0.471 511 I N 1.786 122.321 120.570 -0.059 0.000 3.322 511 I HA 0.851 5.021 4.170 0.000 0.000 0.313 511 I C -0.641 175.460 176.117 -0.026 0.000 1.129 511 I CA -1.020 60.251 61.300 -0.047 0.000 0.963 511 I CB 2.233 40.213 38.000 -0.034 0.000 1.273 511 I HN 0.559 nan 8.210 nan 0.000 0.473 512 D N -0.804 119.600 120.400 0.007 0.000 2.624 512 D HA 0.255 4.895 4.640 0.000 0.000 0.257 512 D C 0.727 177.093 176.300 0.110 0.000 1.167 512 D CA 0.058 54.079 54.000 0.035 0.000 1.086 512 D CB 0.138 40.950 40.800 0.019 0.000 1.210 512 D HN 0.721 nan 8.370 nan 0.000 0.631 513 T N -3.602 111.020 114.554 0.113 0.000 3.194 513 T HA 0.150 4.500 4.350 0.000 0.000 0.251 513 T C 0.942 175.713 174.700 0.118 0.000 1.132 513 T CA 0.230 62.425 62.100 0.158 0.000 1.028 513 T CB -0.294 68.628 68.868 0.090 0.000 0.976 513 T HN 0.307 nan 8.240 nan 0.000 0.535 514 K N 0.499 120.973 120.400 0.123 0.000 2.358 514 K HA 0.595 4.915 4.320 0.000 0.000 0.200 514 K C 1.060 177.793 176.600 0.221 0.000 1.030 514 K CA 0.312 56.681 56.287 0.137 0.000 1.097 514 K CB 0.365 32.944 32.500 0.132 0.000 0.862 514 K HN 0.312 nan 8.250 nan 0.000 0.534 515 A N 1.475 124.429 122.820 0.223 0.000 2.945 515 A HA -0.219 4.101 4.320 0.000 0.000 0.251 515 A C -0.070 177.624 177.584 0.182 0.000 1.355 515 A CA 0.898 53.081 52.037 0.243 0.000 0.905 515 A CB -1.943 17.233 19.000 0.294 0.000 1.104 515 A HN 0.461 nan 8.150 nan 0.000 0.733 516 E N -0.044 120.174 120.200 0.030 0.000 2.289 516 E HA 0.440 4.790 4.350 0.000 0.000 0.278 516 E C -0.084 176.387 176.600 -0.215 0.000 1.032 516 E CA -0.243 55.978 56.400 -0.300 0.000 0.854 516 E CB 0.872 30.437 29.700 -0.224 0.000 1.046 516 E HN 0.381 nan 8.360 nan 0.000 0.409 517 V N 6.286 126.047 119.914 -0.255 0.000 2.408 517 V HA 0.089 4.209 4.120 0.000 0.000 0.267 517 V C 0.359 176.369 176.094 -0.141 0.000 1.047 517 V CA -0.458 61.753 62.300 -0.148 0.000 0.937 517 V CB 0.778 32.532 31.823 -0.116 0.000 0.999 517 V HN 0.585 nan 8.190 nan 0.000 0.472 518 K N 3.189 123.530 120.400 -0.097 0.000 2.295 518 K HA 0.470 4.790 4.320 0.000 0.000 0.270 518 K C 0.561 177.123 176.600 -0.063 0.000 1.011 518 K CA 0.041 56.282 56.287 -0.077 0.000 0.953 518 K CB 0.730 33.197 32.500 -0.055 0.000 0.956 518 K HN 0.818 nan 8.250 nan 0.000 0.477 519 S N 1.248 116.916 115.700 -0.055 0.000 2.601 519 S HA 0.019 4.489 4.470 0.000 0.000 0.271 519 S C 1.088 175.670 174.600 -0.031 0.000 1.305 519 S CA -0.470 57.705 58.200 -0.043 0.000 1.022 519 S CB 0.750 63.927 63.200 -0.039 0.000 0.940 519 S HN 0.661 nan 8.310 nan 0.000 0.525 520 E N 1.217 121.401 120.200 -0.026 0.000 2.112 520 E HA -0.113 4.237 4.350 0.000 0.000 0.190 520 E C 1.205 177.794 176.600 -0.017 0.000 0.979 520 E CA 1.094 57.482 56.400 -0.020 0.000 0.814 520 E CB -0.031 29.659 29.700 -0.018 0.000 0.762 520 E HN 0.768 nan 8.360 nan 0.000 0.460 521 K N 0.033 120.422 120.400 -0.018 0.000 1.967 521 K HA -0.098 4.222 4.320 0.000 0.000 0.212 521 K C 2.440 179.032 176.600 -0.014 0.000 1.044 521 K CA 2.099 58.377 56.287 -0.015 0.000 0.942 521 K CB -0.556 31.936 32.500 -0.014 0.000 0.726 521 K HN 0.186 nan 8.250 nan 0.000 0.440 522 T N -2.132 112.412 114.554 -0.017 0.000 2.985 522 T HA 0.078 4.428 4.350 0.000 0.000 0.266 522 T C 1.424 176.113 174.700 -0.018 0.000 1.076 522 T CA 0.814 62.905 62.100 -0.016 0.000 1.135 522 T CB -0.090 68.768 68.868 -0.017 0.000 0.890 522 T HN 0.466 nan 8.240 nan 0.000 0.480 523 G N 0.425 109.212 108.800 -0.022 0.000 2.160 523 G HA2 0.131 4.091 3.960 0.000 0.000 0.244 523 G HA3 0.131 4.091 3.960 0.000 0.000 0.244 523 G C 0.033 174.918 174.900 -0.026 0.000 1.022 523 G CA 0.584 45.670 45.100 -0.022 0.000 0.741 523 G HN 1.138 nan 8.290 nan 0.000 0.508 524 K N -0.345 120.035 120.400 -0.033 0.000 2.435 524 K HA 0.919 5.239 4.320 0.000 0.000 0.251 524 K C -2.951 173.614 176.600 -0.058 0.000 0.954 524 K CA -1.431 54.833 56.287 -0.037 0.000 0.820 524 K CB 1.355 33.839 32.500 -0.026 0.000 1.292 524 K HN 0.066 nan 8.250 nan 0.000 0.436 525 P HA 0.062 nan 4.420 nan 0.000 0.261 525 P C 0.114 177.332 177.300 -0.136 0.000 1.183 525 P CA -0.105 62.918 63.100 -0.128 0.000 0.761 525 P CB -0.179 31.426 31.700 -0.158 0.000 0.785 526 I N 2.634 123.113 120.570 -0.150 0.000 2.581 526 I HA 0.059 4.229 4.170 0.000 0.000 0.285 526 I C 0.289 176.282 176.117 -0.208 0.000 1.129 526 I CA -0.170 61.047 61.300 -0.137 0.000 1.397 526 I CB -0.011 37.927 38.000 -0.104 0.000 1.399 526 I HN 0.300 nan 8.210 nan 0.000 0.537 527 T N 3.706 118.168 114.554 -0.154 0.000 2.778 527 T HA 0.328 4.678 4.350 0.000 0.000 0.282 527 T C 1.267 175.778 174.700 -0.316 0.000 0.983 527 T CA 0.051 62.032 62.100 -0.199 0.000 1.193 527 T CB 0.492 69.350 68.868 -0.018 0.000 0.938 527 T HN 1.524 nan 8.240 nan 0.000 0.523 528 G N 2.456 110.862 108.800 -0.655 0.000 2.199 528 G HA2 -0.224 3.737 3.960 0.000 0.000 0.254 528 G HA3 -0.224 3.737 3.960 0.000 0.000 0.254 528 G C -0.040 174.720 174.900 -0.233 0.000 0.982 528 G CA -0.029 44.708 45.100 -0.604 0.000 0.632 528 G HN 0.824 nan 8.290 nan 0.000 0.529 529 L N 0.708 121.739 121.223 -0.321 0.000 2.292 529 L HA 0.713 5.054 4.340 0.000 0.000 0.284 529 L C 0.088 176.778 176.870 -0.299 0.000 1.065 529 L CA -0.893 53.845 54.840 -0.171 0.000 0.806 529 L CB 0.673 42.645 42.059 -0.144 0.000 1.175 529 L HN 0.197 nan 8.230 nan 0.000 0.431 530 Y N 2.634 122.894 120.300 -0.066 0.000 2.662 530 Y HA 0.822 5.372 4.550 0.000 0.000 0.335 530 Y C 0.067 175.963 175.900 -0.006 0.000 1.066 530 Y CA -0.597 57.481 58.100 -0.037 0.000 1.116 530 Y CB 2.109 40.549 38.460 -0.034 0.000 1.308 530 Y HN 0.567 nan 8.280 nan 0.000 0.502 531 A N 0.375 123.296 122.820 0.168 0.000 2.601 531 A HA 0.938 5.258 4.320 0.000 0.000 0.291 531 A C -1.968 175.686 177.584 0.118 0.000 1.075 531 A CA -0.193 51.911 52.037 0.111 0.000 0.671 531 A CB 1.120 20.156 19.000 0.059 0.000 1.277 531 A HN 1.416 nan 8.150 nan 0.000 0.417 532 A N -0.426 122.455 122.820 0.101 0.000 2.577 532 A HA 1.011 5.331 4.320 0.000 0.000 0.297 532 A C 0.374 178.016 177.584 0.098 0.000 1.060 532 A CA 0.602 52.711 52.037 0.120 0.000 0.697 532 A CB 0.502 19.609 19.000 0.178 0.000 1.281 532 A HN 3.043 nan 8.150 nan 0.000 0.402 533 G N 0.705 109.556 108.800 0.085 0.000 2.548 533 G HA2 0.020 3.980 3.960 0.000 0.000 0.208 533 G HA3 0.020 3.980 3.960 0.000 0.000 0.208 533 G C 0.671 175.617 174.900 0.077 0.000 1.308 533 G CA 0.859 46.018 45.100 0.099 0.000 0.924 533 G HN 1.737 nan 8.290 nan 0.000 0.540 534 E N -0.774 119.486 120.200 0.099 0.000 2.267 534 E HA -0.047 4.303 4.350 0.000 0.000 0.197 534 E C 2.377 178.983 176.600 0.011 0.000 0.998 534 E CA 1.819 58.248 56.400 0.048 0.000 0.830 534 E CB -0.086 29.596 29.700 -0.030 0.000 0.751 534 E HN 0.856 nan 8.360 nan 0.000 0.491 535 V N 1.192 121.129 119.914 0.038 0.000 2.720 535 V HA -0.115 4.005 4.120 0.000 0.000 0.256 535 V C 1.246 177.357 176.094 0.027 0.000 1.082 535 V CA 1.660 63.989 62.300 0.048 0.000 1.101 535 V CB -0.505 31.354 31.823 0.059 0.000 0.693 535 V HN 0.539 nan 8.190 nan 0.000 0.479 536 T N -1.664 112.891 114.554 0.000 0.000 2.874 536 T HA 0.642 4.992 4.350 0.000 0.000 0.281 536 T C 0.190 174.865 174.700 -0.042 0.000 0.994 536 T CA 0.019 62.096 62.100 -0.039 0.000 1.015 536 T CB 1.554 70.364 68.868 -0.098 0.000 1.028 536 T HN 0.406 nan 8.240 nan 0.000 0.523 537 G N -1.516 107.250 108.800 -0.057 0.000 2.735 537 G HA2 0.576 4.536 3.960 0.000 0.000 0.301 537 G HA3 0.576 4.536 3.960 0.000 0.000 0.301 537 G C 0.861 175.699 174.900 -0.102 0.000 1.279 537 G CA -0.481 44.592 45.100 -0.045 0.000 1.019 537 G HN 1.845 nan 8.290 nan 0.000 0.497 538 G N -2.122 106.627 108.800 -0.085 0.000 2.245 538 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 538 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 538 G C 1.224 176.012 174.900 -0.185 0.000 0.985 538 G CA 1.164 46.199 45.100 -0.107 0.000 0.625 538 G HN 1.292 nan 8.290 nan 0.000 0.536 539 V N 0.277 119.991 119.914 -0.333 0.000 2.649 539 V HA 0.072 4.192 4.120 0.000 0.000 0.248 539 V C 1.968 177.778 176.094 -0.473 0.000 1.054 539 V CA 2.004 64.004 62.300 -0.501 0.000 1.073 539 V CB -0.351 31.009 31.823 -0.772 0.000 0.699 539 V HN 0.554 nan 8.190 nan 0.000 0.463 540 H N -0.175 118.877 119.070 -0.029 0.000 2.652 540 H HA 0.447 5.003 4.556 0.000 0.000 0.274 540 H C 1.473 176.759 175.328 -0.069 0.000 1.021 540 H CA 0.435 56.462 56.048 -0.034 0.000 1.187 540 H CB 0.305 30.062 29.762 -0.008 0.000 1.505 540 H HN 0.440 nan 8.280 nan 0.000 0.530 541 G N 1.062 109.846 108.800 -0.026 0.000 2.601 541 G HA2 -0.325 3.635 3.960 0.000 0.000 0.261 541 G HA3 -0.325 3.635 3.960 0.000 0.000 0.261 541 G C 1.253 175.993 174.900 -0.266 0.000 1.289 541 G CA 0.833 45.858 45.100 -0.124 0.000 0.920 541 G HN 0.495 nan 8.290 nan 0.000 0.571 542 A N -0.308 122.200 122.820 -0.520 0.000 2.172 542 A HA 0.329 4.649 4.320 0.000 0.000 0.216 542 A C 1.103 178.500 177.584 -0.312 0.000 1.154 542 A CA 2.277 53.774 52.037 -0.900 0.000 0.701 542 A CB -0.292 18.159 19.000 -0.914 0.000 0.789 542 A HN 1.614 nan 8.150 nan 0.000 0.465 543 N N -1.418 117.194 118.700 -0.146 0.000 2.452 543 N HA 0.267 5.007 4.740 0.000 0.000 0.277 543 N C -1.193 174.290 175.510 -0.045 0.000 1.078 543 N CA -0.474 52.541 53.050 -0.059 0.000 0.947 543 N CB 1.205 39.655 38.487 -0.063 0.000 1.655 543 N HN 0.242 nan 8.380 nan 0.000 0.490 544 R N 3.764 124.211 120.500 -0.088 0.000 2.312 544 R HA 0.473 4.813 4.340 0.000 0.000 0.311 544 R C -0.344 175.824 176.300 -0.220 0.000 1.004 544 R CA -0.486 55.464 56.100 -0.250 0.000 0.902 544 R CB 0.578 30.551 30.300 -0.546 0.000 1.073 544 R HN 0.540 nan 8.270 nan 0.000 0.457 545 L N 2.737 123.845 121.223 -0.193 0.000 2.436 545 L HA 0.264 4.604 4.340 0.000 0.000 0.265 545 L C 1.135 177.920 176.870 -0.142 0.000 1.168 545 L CA -0.369 54.398 54.840 -0.122 0.000 0.815 545 L CB 0.827 42.848 42.059 -0.063 0.000 1.109 545 L HN 0.806 nan 8.230 nan 0.000 0.462 546 G N 0.032 108.781 108.800 -0.085 0.000 2.380 546 G HA2 0.361 4.321 3.960 0.000 0.000 0.242 546 G HA3 0.361 4.321 3.960 0.000 0.000 0.242 546 G C 0.912 175.789 174.900 -0.039 0.000 1.298 546 G CA 0.420 45.487 45.100 -0.054 0.000 0.878 546 G HN 1.047 nan 8.290 nan 0.000 0.542 547 G N 1.658 110.442 108.800 -0.027 0.000 2.225 547 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 547 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 547 G C 1.082 175.982 174.900 0.001 0.000 0.988 547 G CA 0.619 45.722 45.100 0.005 0.000 0.625 547 G HN 0.712 nan 8.290 nan 0.000 0.527 548 N N 0.465 119.129 118.700 -0.060 0.000 2.463 548 N HA 0.295 5.035 4.740 0.000 0.000 0.181 548 N C 2.455 177.964 175.510 -0.001 0.000 1.078 548 N CA 0.662 53.697 53.050 -0.025 0.000 0.902 548 N CB -0.073 38.386 38.487 -0.047 0.000 0.970 548 N HN 0.577 nan 8.380 nan 0.000 0.451 549 A N 1.144 123.921 122.820 -0.072 0.000 1.930 549 A HA -0.018 4.302 4.320 0.000 0.000 0.215 549 A C 1.929 179.578 177.584 0.108 0.000 1.176 549 A CA 0.624 52.683 52.037 0.037 0.000 0.632 549 A CB -0.128 18.860 19.000 -0.021 0.000 0.819 549 A HN 0.105 nan 8.150 nan 0.000 0.445 550 I N -0.169 120.448 120.570 0.078 0.000 2.315 550 I HA -0.134 4.036 4.170 0.000 0.000 0.248 550 I C 2.601 178.791 176.117 0.122 0.000 1.117 550 I CA 1.679 63.038 61.300 0.099 0.000 1.404 550 I CB -1.473 36.578 38.000 0.085 0.000 1.071 550 I HN 0.342 nan 8.210 nan 0.000 0.419 551 S N 0.642 116.415 115.700 0.121 0.000 2.355 551 S HA -0.213 4.257 4.470 0.000 0.000 0.222 551 S C 1.813 176.521 174.600 0.179 0.000 1.031 551 S CA 1.787 60.066 58.200 0.132 0.000 0.993 551 S CB -0.222 63.050 63.200 0.121 0.000 0.859 551 S HN 0.529 nan 8.310 nan 0.000 0.453 552 D N 1.773 122.310 120.400 0.228 0.000 2.120 552 D HA -0.174 4.466 4.640 0.000 0.000 0.191 552 D C 2.002 178.483 176.300 0.303 0.000 0.994 552 D CA 2.283 56.469 54.000 0.310 0.000 0.838 552 D CB -0.751 40.236 40.800 0.312 0.000 0.976 552 D HN 0.604 nan 8.370 nan 0.000 0.447 553 I N -1.441 119.268 120.570 0.232 0.000 2.194 553 I HA -0.225 3.945 4.170 0.000 0.000 0.246 553 I C 2.287 178.529 176.117 0.209 0.000 1.093 553 I CA 1.157 62.582 61.300 0.209 0.000 1.355 553 I CB -0.706 37.395 38.000 0.169 0.000 1.046 553 I HN -0.014 nan 8.210 nan 0.000 0.413 554 V N 1.358 121.391 119.914 0.198 0.000 2.307 554 V HA -0.241 3.879 4.120 0.000 0.000 0.245 554 V C 2.708 178.910 176.094 0.181 0.000 1.045 554 V CA 2.708 65.148 62.300 0.233 0.000 1.024 554 V CB -0.937 31.024 31.823 0.229 0.000 0.651 554 V HN 0.547 nan 8.190 nan 0.000 0.449 555 T N -1.385 113.238 114.554 0.115 0.000 2.821 555 T HA -0.161 4.189 4.350 0.000 0.000 0.267 555 T C 1.708 176.327 174.700 -0.135 0.000 1.046 555 T CA 1.701 63.774 62.100 -0.045 0.000 1.139 555 T CB -0.251 68.572 68.868 -0.076 0.000 0.871 555 T HN 0.514 nan 8.240 nan 0.000 0.454 556 Y N 0.608 120.929 120.300 0.035 0.000 2.397 556 Y HA 0.205 4.755 4.550 0.000 0.000 0.292 556 Y C 2.649 178.568 175.900 0.031 0.000 1.115 556 Y CA 0.459 58.573 58.100 0.024 0.000 1.208 556 Y CB -0.533 37.946 38.460 0.032 0.000 1.046 556 Y HN 0.233 nan 8.280 nan 0.000 0.552 557 G N 0.153 109.063 108.800 0.183 0.000 2.446 557 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 557 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 557 G C 1.683 176.623 174.900 0.067 0.000 1.168 557 G CA 1.099 46.285 45.100 0.143 0.000 0.771 557 G HN 0.284 nan 8.290 nan 0.000 0.551 558 R N 0.079 120.567 120.500 -0.019 0.000 2.083 558 R HA -0.017 4.323 4.340 0.000 0.000 0.237 558 R C 2.518 178.690 176.300 -0.213 0.000 1.137 558 R CA 1.473 57.422 56.100 -0.252 0.000 0.951 558 R CB -0.379 29.501 30.300 -0.699 0.000 0.851 558 R HN 0.436 nan 8.270 nan 0.000 0.434 559 I N 0.448 120.911 120.570 -0.178 0.000 2.163 559 I HA -0.224 3.946 4.170 0.000 0.000 0.240 559 I C 2.531 178.609 176.117 -0.065 0.000 1.081 559 I CA 1.232 62.447 61.300 -0.142 0.000 1.353 559 I CB -0.444 37.459 38.000 -0.161 0.000 1.054 559 I HN 0.355 nan 8.210 nan 0.000 0.407 560 A N 0.783 123.610 122.820 0.011 0.000 1.958 560 A HA -0.221 4.099 4.320 0.000 0.000 0.221 560 A C 2.355 179.877 177.584 -0.103 0.000 1.178 560 A CA 2.271 54.323 52.037 0.026 0.000 0.642 560 A CB -1.446 17.616 19.000 0.103 0.000 0.816 560 A HN 0.519 nan 8.150 nan 0.000 0.453 561 G N -1.286 107.470 108.800 -0.073 0.000 2.408 561 G HA2 0.162 4.122 3.960 0.000 0.000 0.215 561 G HA3 0.162 4.122 3.960 0.000 0.000 0.215 561 G C 1.675 176.507 174.900 -0.113 0.000 1.156 561 G CA 1.085 46.139 45.100 -0.077 0.000 0.793 561 G HN 0.798 nan 8.290 nan 0.000 0.535 562 A N 1.158 123.908 122.820 -0.116 0.000 1.968 562 A HA 0.068 4.388 4.320 0.000 0.000 0.217 562 A C 2.625 180.135 177.584 -0.122 0.000 1.169 562 A CA 2.303 54.276 52.037 -0.107 0.000 0.638 562 A CB -0.407 18.522 19.000 -0.118 0.000 0.812 562 A HN 0.655 nan 8.150 nan 0.000 0.446 563 S N -1.003 114.588 115.700 -0.182 0.000 2.486 563 S HA 0.368 4.838 4.470 0.000 0.000 0.220 563 S C 1.855 176.157 174.600 -0.497 0.000 1.011 563 S CA 0.783 58.866 58.200 -0.196 0.000 0.921 563 S CB -0.126 63.049 63.200 -0.041 0.000 0.785 563 S HN 0.709 nan 8.310 nan 0.000 0.517 564 A N 1.189 123.593 122.820 -0.694 0.000 2.072 564 A HA 0.653 4.973 4.320 0.000 0.000 0.216 564 A C 2.254 179.732 177.584 -0.177 0.000 1.156 564 A CA 0.935 52.549 52.037 -0.705 0.000 0.701 564 A CB -0.829 17.839 19.000 -0.554 0.000 0.816 564 A HN 0.752 nan 8.150 nan 0.000 0.458 565 A N -0.311 122.439 122.820 -0.118 0.000 1.984 565 A HA 0.277 4.597 4.320 0.000 0.000 0.214 565 A C 2.274 179.857 177.584 -0.001 0.000 1.173 565 A CA 1.724 53.743 52.037 -0.031 0.000 0.673 565 A CB -0.552 18.429 19.000 -0.032 0.000 0.830 565 A HN 0.544 nan 8.150 nan 0.000 0.453 566 K N -0.817 119.580 120.400 -0.005 0.000 2.148 566 K HA -0.029 4.292 4.320 0.000 0.000 0.204 566 K C 1.804 178.437 176.600 0.056 0.000 1.050 566 K CA 1.421 57.717 56.287 0.015 0.000 0.942 566 K CB -1.180 31.330 32.500 0.017 0.000 0.724 566 K HN 0.481 nan 8.250 nan 0.000 0.446 567 F N 1.691 121.618 119.950 -0.039 0.000 2.069 567 F HA -0.121 4.406 4.527 0.000 0.000 0.298 567 F C 2.659 178.467 175.800 0.015 0.000 1.113 567 F CA 1.572 59.584 58.000 0.020 0.000 1.214 567 F CB -0.549 38.491 39.000 0.066 0.000 0.978 567 F HN 0.256 nan 8.300 nan 0.000 0.474 568 A N 0.281 123.126 122.820 0.042 0.000 1.908 568 A HA -0.216 4.104 4.320 0.000 0.000 0.218 568 A C 2.221 179.740 177.584 -0.109 0.000 1.181 568 A CA 2.582 54.590 52.037 -0.049 0.000 0.627 568 A CB -1.537 17.483 19.000 0.033 0.000 0.818 568 A HN 0.427 nan 8.150 nan 0.000 0.445 569 K N 0.289 120.644 120.400 -0.075 0.000 2.585 569 K HA 0.045 4.365 4.320 0.000 0.000 0.194 569 K C 0.365 176.903 176.600 -0.103 0.000 1.037 569 K CA 1.612 57.856 56.287 -0.071 0.000 0.964 569 K CB -1.158 31.318 32.500 -0.041 0.000 0.787 569 K HN 0.967 nan 8.250 nan 0.000 0.488 570 D N 0.000 120.292 120.400 -0.179 0.000 6.856 570 D HA 0.000 4.640 4.640 0.000 0.000 0.175 570 D CA 0.000 53.881 54.000 -0.198 0.000 0.868 570 D CB 0.000 40.694 40.800 -0.177 0.000 0.688 570 D HN 0.000 nan 8.370 nan 0.000 0.683