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 1w4c_1_G DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.186 176.300 -0.190 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 I N -0.771 119.666 120.570 -0.223 0.000 2.566 2 I HA 0.647 4.817 4.170 -0.000 0.000 0.303 2 I C -1.101 174.777 176.117 -0.398 0.000 0.983 2 I CA -0.424 60.766 61.300 -0.183 0.000 1.235 2 I CB 1.306 39.255 38.000 -0.085 0.000 1.386 2 I HN 0.577 nan 8.210 nan 0.000 0.494 3 H N 5.468 124.480 119.070 -0.095 0.000 2.690 3 H HA 0.577 5.133 4.556 -0.000 0.000 0.368 3 H C -0.901 174.155 175.328 -0.454 0.000 1.150 3 H CA -0.618 55.265 56.048 -0.276 0.000 1.174 3 H CB 2.522 32.095 29.762 -0.315 0.000 1.684 3 H HN 0.514 nan 8.280 nan 0.000 0.538 4 L N 2.558 123.546 121.223 -0.392 0.000 2.331 4 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 4 L C -1.010 175.563 176.870 -0.495 0.000 1.022 4 L CA -0.754 53.895 54.840 -0.319 0.000 0.812 4 L CB 0.894 42.874 42.059 -0.131 0.000 1.257 4 L HN 0.470 nan 8.230 nan 0.000 0.435 5 Y N -0.497 119.860 120.300 0.096 0.000 2.597 5 Y HA 0.467 5.017 4.550 -0.000 0.000 0.340 5 Y C -0.757 175.185 175.900 0.070 0.000 1.097 5 Y CA -1.413 56.754 58.100 0.111 0.000 1.037 5 Y CB 1.804 40.367 38.460 0.172 0.000 1.305 5 Y HN 0.654 nan 8.280 nan 0.000 0.463 6 D N -0.734 119.833 120.400 0.278 0.000 2.592 6 D HA 0.611 5.251 4.640 -0.000 0.000 0.263 6 D C 0.608 177.013 176.300 0.175 0.000 1.132 6 D CA -0.455 53.640 54.000 0.158 0.000 0.996 6 D CB 0.977 41.843 40.800 0.110 0.000 1.442 6 D HN 0.610 nan 8.370 nan 0.000 0.486 7 A N 0.303 123.192 122.820 0.115 0.000 1.903 7 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 7 A C 1.803 179.481 177.584 0.157 0.000 1.191 7 A CA 2.045 54.158 52.037 0.128 0.000 0.638 7 A CB -0.874 18.172 19.000 0.078 0.000 0.823 7 A HN 0.589 nan 8.150 nan 0.000 0.451 8 K N -0.018 120.453 120.400 0.119 0.000 2.002 8 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 8 K C 2.487 179.155 176.600 0.114 0.000 1.048 8 K CA 1.751 58.096 56.287 0.097 0.000 0.930 8 K CB -0.301 32.242 32.500 0.073 0.000 0.714 8 K HN 0.684 nan 8.250 nan 0.000 0.438 9 S N 0.847 116.647 115.700 0.166 0.000 2.399 9 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 9 S C 1.929 176.647 174.600 0.197 0.000 1.022 9 S CA 0.829 59.154 58.200 0.209 0.000 0.983 9 S CB -0.563 62.818 63.200 0.301 0.000 0.803 9 S HN 0.286 nan 8.310 nan 0.000 0.480 10 F N 3.144 123.108 119.950 0.022 0.000 2.113 10 F HA 0.137 4.664 4.527 -0.000 0.000 0.297 10 F C 2.567 178.292 175.800 -0.125 0.000 1.103 10 F CA 0.714 58.596 58.000 -0.196 0.000 1.248 10 F CB -0.997 37.894 39.000 -0.182 0.000 0.999 10 F HN 0.271 nan 8.300 nan 0.000 0.475 11 A N 0.244 123.029 122.820 -0.059 0.000 1.940 11 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 11 A C 2.275 179.762 177.584 -0.162 0.000 1.176 11 A CA 1.901 53.857 52.037 -0.134 0.000 0.631 11 A CB -0.688 18.308 19.000 -0.008 0.000 0.814 11 A HN 0.468 nan 8.150 nan 0.000 0.446 12 K N -0.994 119.352 120.400 -0.091 0.000 2.057 12 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 12 K C 1.947 178.486 176.600 -0.101 0.000 1.050 12 K CA 1.279 57.529 56.287 -0.062 0.000 0.935 12 K CB -0.374 32.124 32.500 -0.004 0.000 0.715 12 K HN 0.411 nan 8.250 nan 0.000 0.439 13 L N 1.625 122.748 121.223 -0.165 0.000 2.012 13 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 13 L C 2.155 178.884 176.870 -0.236 0.000 1.073 13 L CA 1.718 56.441 54.840 -0.194 0.000 0.748 13 L CB -0.302 41.574 42.059 -0.305 0.000 0.891 13 L HN 0.036 nan 8.230 nan 0.000 0.431 14 R N -0.078 120.179 120.500 -0.404 0.000 2.081 14 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 14 R C 2.205 178.448 176.300 -0.094 0.000 1.131 14 R CA 1.384 57.303 56.100 -0.301 0.000 0.960 14 R CB -1.173 28.869 30.300 -0.431 0.000 0.856 14 R HN 0.582 nan 8.270 nan 0.000 0.436 15 A N 0.972 123.735 122.820 -0.094 0.000 1.902 15 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 15 A C 2.385 180.010 177.584 0.069 0.000 1.181 15 A CA 1.810 53.836 52.037 -0.018 0.000 0.623 15 A CB -0.543 18.428 19.000 -0.048 0.000 0.818 15 A HN 0.351 nan 8.150 nan 0.000 0.443 16 A N -0.648 122.191 122.820 0.032 0.000 1.902 16 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 16 A C 2.122 179.773 177.584 0.112 0.000 1.181 16 A CA 1.661 53.739 52.037 0.068 0.000 0.623 16 A CB -0.588 18.436 19.000 0.040 0.000 0.818 16 A HN 0.651 nan 8.150 nan 0.000 0.443 17 Q N -1.989 117.859 119.800 0.081 0.000 2.084 17 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 17 Q C 2.016 178.099 176.000 0.139 0.000 0.978 17 Q CA 1.824 57.677 55.803 0.084 0.000 0.844 17 Q CB -0.401 28.348 28.738 0.019 0.000 0.898 17 Q HN 0.814 nan 8.270 nan 0.000 0.426 18 Y N 0.922 121.263 120.300 0.070 0.000 2.165 18 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 18 Y C 2.233 178.275 175.900 0.236 0.000 1.155 18 Y CA 1.508 59.716 58.100 0.181 0.000 1.164 18 Y CB -0.314 38.220 38.460 0.123 0.000 0.978 18 Y HN 0.106 nan 8.280 nan 0.000 0.513 19 A N 0.171 123.192 122.820 0.335 0.000 1.930 19 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 19 A C 2.366 180.032 177.584 0.138 0.000 1.175 19 A CA 1.466 53.644 52.037 0.235 0.000 0.627 19 A CB -1.399 17.710 19.000 0.181 0.000 0.815 19 A HN 0.572 nan 8.150 nan 0.000 0.443 20 A N -1.750 121.157 122.820 0.144 0.000 2.076 20 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 20 A C 1.886 179.501 177.584 0.052 0.000 1.160 20 A CA 1.702 53.825 52.037 0.143 0.000 0.653 20 A CB -0.497 18.608 19.000 0.174 0.000 0.801 20 A HN 0.750 nan 8.150 nan 0.000 0.455 21 F N -1.719 118.134 119.950 -0.162 0.000 2.490 21 F HA 0.166 4.693 4.527 -0.000 0.000 0.280 21 F C 2.296 177.900 175.800 -0.327 0.000 1.030 21 F CA 0.905 58.723 58.000 -0.303 0.000 1.367 21 F CB 0.020 38.723 39.000 -0.495 0.000 1.131 21 F HN 0.261 nan 8.300 nan 0.000 0.632 22 H N -0.790 118.153 119.070 -0.212 0.000 2.403 22 H HA 0.035 4.591 4.556 -0.000 0.000 0.298 22 H C 1.993 177.232 175.328 -0.148 0.000 1.059 22 H CA 2.048 57.946 56.048 -0.250 0.000 1.363 22 H CB -0.342 29.264 29.762 -0.261 0.000 1.410 22 H HN 0.389 nan 8.280 nan 0.000 0.528 23 T N -2.505 112.083 114.554 0.057 0.000 2.964 23 T HA 0.046 4.396 4.350 -0.000 0.000 0.249 23 T C 0.587 175.296 174.700 0.016 0.000 1.000 23 T CA -0.360 61.769 62.100 0.047 0.000 0.992 23 T CB 0.212 69.138 68.868 0.098 0.000 1.087 23 T HN -0.118 nan 8.240 nan 0.000 0.489 24 D N 2.667 123.079 120.400 0.020 0.000 2.406 24 D HA 0.466 5.106 4.640 -0.000 0.000 0.234 24 D C 0.278 176.581 176.300 0.005 0.000 1.196 24 D CA 0.389 54.408 54.000 0.031 0.000 0.881 24 D CB 0.471 41.315 40.800 0.074 0.000 1.205 24 D HN 0.600 nan 8.370 nan 0.000 0.453 25 A N 2.147 124.982 122.820 0.024 0.000 2.409 25 A HA 0.383 4.703 4.320 -0.000 0.000 0.262 25 A C -2.167 175.433 177.584 0.028 0.000 1.113 25 A CA -1.161 50.887 52.037 0.019 0.000 0.790 25 A CB -0.030 18.987 19.000 0.029 0.000 1.046 25 A HN 0.307 nan 8.150 nan 0.000 0.496 26 P HA 0.158 nan 4.420 nan 0.000 0.258 26 P C 1.097 178.432 177.300 0.057 0.000 1.172 26 P CA 2.140 65.248 63.100 0.012 0.000 0.762 26 P CB 0.472 32.174 31.700 0.004 0.000 0.764 27 G N 2.843 111.696 108.800 0.090 0.000 2.179 27 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 27 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 27 G C 1.331 176.365 174.900 0.223 0.000 0.977 27 G CA 0.604 45.794 45.100 0.151 0.000 0.641 27 G HN 0.555 nan 8.290 nan 0.000 0.533 28 S N -1.137 114.672 115.700 0.182 0.000 2.382 28 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 28 S C 1.872 176.615 174.600 0.238 0.000 1.027 28 S CA 1.479 59.782 58.200 0.171 0.000 0.991 28 S CB -0.488 62.779 63.200 0.111 0.000 0.823 28 S HN 0.784 nan 8.310 nan 0.000 0.469 29 W N 1.736 123.087 121.300 0.085 0.000 2.358 29 W HA -0.123 4.537 4.660 -0.000 0.000 0.303 29 W C 1.900 178.494 176.519 0.125 0.000 1.208 29 W CA 1.026 58.422 57.345 0.086 0.000 1.274 29 W CB -0.784 28.715 29.460 0.064 0.000 1.138 29 W HN 0.372 nan 8.180 nan 0.000 0.515 30 F N 2.308 122.458 119.950 0.333 0.000 2.069 30 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 30 F C 2.120 177.978 175.800 0.097 0.000 1.113 30 F CA 2.607 60.724 58.000 0.195 0.000 1.214 30 F CB -0.861 38.212 39.000 0.122 0.000 0.978 30 F HN -0.272 nan 8.300 nan 0.000 0.474 31 D N -0.884 119.580 120.400 0.106 0.000 2.133 31 D HA -0.256 4.384 4.640 -0.000 0.000 0.195 31 D C 2.340 178.565 176.300 -0.125 0.000 0.997 31 D CA 1.708 55.683 54.000 -0.041 0.000 0.840 31 D CB -0.814 40.033 40.800 0.078 0.000 0.947 31 D HN 0.498 nan 8.370 nan 0.000 0.452 32 H N 0.478 119.457 119.070 -0.151 0.000 2.321 32 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 32 H C 1.897 177.056 175.328 -0.283 0.000 1.087 32 H CA 2.385 58.300 56.048 -0.221 0.000 1.319 32 H CB 0.111 29.701 29.762 -0.287 0.000 1.379 32 H HN 0.232 nan 8.280 nan 0.000 0.501 33 T N -1.965 112.387 114.554 -0.338 0.000 2.915 33 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 33 T C 2.321 176.743 174.700 -0.463 0.000 1.071 33 T CA 1.186 63.035 62.100 -0.419 0.000 1.132 33 T CB -0.462 68.233 68.868 -0.288 0.000 0.878 33 T HN 0.145 nan 8.240 nan 0.000 0.479 34 S N 1.291 116.686 115.700 -0.509 0.000 2.382 34 S HA 0.068 4.538 4.470 -0.000 0.000 0.228 34 S C 2.371 176.774 174.600 -0.328 0.000 1.027 34 S CA 1.102 59.025 58.200 -0.462 0.000 0.991 34 S CB -1.031 61.861 63.200 -0.512 0.000 0.823 34 S HN 0.787 nan 8.310 nan 0.000 0.469 35 G N 1.169 109.767 108.800 -0.337 0.000 2.421 35 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 35 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 35 G C 1.461 176.186 174.900 -0.292 0.000 1.171 35 G CA 0.988 45.917 45.100 -0.285 0.000 0.775 35 G HN 0.419 nan 8.290 nan 0.000 0.543 36 V N 0.959 120.636 119.914 -0.396 0.000 2.332 36 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 36 V C 2.924 178.887 176.094 -0.218 0.000 1.055 36 V CA 1.518 63.629 62.300 -0.315 0.000 1.038 36 V CB -0.418 31.186 31.823 -0.365 0.000 0.651 36 V HN 0.339 nan 8.190 nan 0.000 0.450 37 L N -0.390 120.695 121.223 -0.231 0.000 2.093 37 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 37 L C 2.545 179.348 176.870 -0.112 0.000 1.085 37 L CA 1.569 56.316 54.840 -0.155 0.000 0.755 37 L CB -0.595 41.365 42.059 -0.164 0.000 0.904 37 L HN 0.396 nan 8.230 nan 0.000 0.435 38 E N -0.288 119.834 120.200 -0.130 0.000 2.204 38 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 38 E C 2.029 178.583 176.600 -0.077 0.000 0.989 38 E CA 1.327 57.670 56.400 -0.095 0.000 0.824 38 E CB -0.067 29.571 29.700 -0.103 0.000 0.756 38 E HN 0.474 nan 8.360 nan 0.000 0.477 39 S N 0.316 115.962 115.700 -0.090 0.000 2.650 39 S HA 0.052 4.522 4.470 -0.000 0.000 0.219 39 S C 0.763 175.333 174.600 -0.049 0.000 0.960 39 S CA -0.405 57.754 58.200 -0.070 0.000 0.925 39 S CB -0.074 63.077 63.200 -0.083 0.000 0.775 39 S HN -0.108 nan 8.310 nan 0.000 0.525 40 V N 2.502 122.390 119.914 -0.044 0.000 2.686 40 V HA 0.124 4.244 4.120 -0.000 0.000 0.295 40 V C 1.316 177.406 176.094 -0.006 0.000 1.055 40 V CA -0.211 62.077 62.300 -0.020 0.000 1.050 40 V CB 0.868 32.684 31.823 -0.013 0.000 0.984 40 V HN 0.494 nan 8.190 nan 0.000 0.482 41 E N 1.514 121.720 120.200 0.008 0.000 2.516 41 E HA -0.105 4.245 4.350 -0.000 0.000 0.206 41 E C -0.441 176.173 176.600 0.024 0.000 1.107 41 E CA 0.451 56.862 56.400 0.018 0.000 0.903 41 E CB -0.330 29.390 29.700 0.034 0.000 0.838 41 E HN 0.900 nan 8.360 nan 0.000 0.574 42 D N -1.842 118.569 120.400 0.018 0.000 10.484 42 D HA -0.140 4.500 4.640 -0.000 0.000 0.318 42 D C 0.732 177.056 176.300 0.040 0.000 3.002 42 D CA 1.061 55.073 54.000 0.021 0.000 2.679 42 D CB -0.578 40.231 40.800 0.015 0.000 1.149 42 D HN 0.255 nan 8.370 nan 0.000 0.891 43 G N 1.074 109.896 108.800 0.036 0.000 2.212 43 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.266 43 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.266 43 G C 0.528 175.468 174.900 0.066 0.000 0.978 43 G CA 0.675 45.809 45.100 0.056 0.000 0.632 43 G HN 0.795 nan 8.290 nan 0.000 0.537 44 T N 3.275 117.854 114.554 0.041 0.000 2.794 44 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 44 T C -2.150 172.485 174.700 -0.109 0.000 0.949 44 T CA -0.571 61.528 62.100 -0.002 0.000 1.101 44 T CB 1.657 70.545 68.868 0.034 0.000 0.905 44 T HN 0.076 nan 8.240 nan 0.000 0.516 45 P HA 0.085 nan 4.420 nan 0.000 0.267 45 P C 0.700 177.943 177.300 -0.094 0.000 1.205 45 P CA -0.156 62.790 63.100 -0.256 0.000 0.765 45 P CB 0.555 31.978 31.700 -0.462 0.000 0.828 46 V N 1.918 121.835 119.914 0.004 0.000 3.539 46 V HA 0.368 4.488 4.120 -0.000 0.000 0.262 46 V C 0.233 176.435 176.094 0.179 0.000 1.381 46 V CA 0.460 62.840 62.300 0.134 0.000 1.060 46 V CB 0.041 31.989 31.823 0.210 0.000 0.842 46 V HN 0.317 nan 8.190 nan 0.000 0.445 47 L N 1.374 122.612 121.223 0.025 0.000 2.455 47 L HA 0.891 5.231 4.340 -0.000 0.000 0.264 47 L C -1.106 175.707 176.870 -0.094 0.000 0.968 47 L CA -0.312 54.421 54.840 -0.177 0.000 0.827 47 L CB 2.066 43.882 42.059 -0.405 0.000 1.317 47 L HN 0.304 nan 8.230 nan 0.000 0.407 48 A N 5.683 128.404 122.820 -0.165 0.000 2.356 48 A HA 0.780 5.100 4.320 -0.000 0.000 0.310 48 A C -1.479 176.051 177.584 -0.090 0.000 1.075 48 A CA -0.461 51.519 52.037 -0.095 0.000 0.746 48 A CB 1.695 20.617 19.000 -0.129 0.000 1.221 48 A HN 0.708 nan 8.150 nan 0.000 0.443 49 I N 1.526 122.088 120.570 -0.014 0.000 2.769 49 I HA 0.681 4.851 4.170 -0.000 0.000 0.298 49 I C 0.393 176.542 176.117 0.052 0.000 1.128 49 I CA -0.693 60.596 61.300 -0.018 0.000 1.031 49 I CB 2.096 40.053 38.000 -0.071 0.000 1.235 49 I HN 0.768 nan 8.210 nan 0.000 0.423 50 G N 5.710 114.557 108.800 0.080 0.000 2.390 50 G HA2 0.497 4.457 3.960 -0.000 0.000 0.270 50 G HA3 0.497 4.457 3.960 -0.000 0.000 0.270 50 G C -0.274 174.770 174.900 0.241 0.000 1.211 50 G CA -0.333 44.857 45.100 0.150 0.000 0.842 50 G HN 0.619 nan 8.290 nan 0.000 0.519 51 V N 0.686 120.759 119.914 0.265 0.000 3.234 51 V HA 0.481 4.601 4.120 -0.000 0.000 0.317 51 V C 1.492 177.793 176.094 0.345 0.000 1.081 51 V CA -0.386 62.130 62.300 0.360 0.000 1.037 51 V CB 1.430 33.441 31.823 0.314 0.000 1.148 51 V HN 0.850 nan 8.190 nan 0.000 0.453 52 E N 1.032 121.450 120.200 0.365 0.000 2.108 52 E HA -0.274 4.076 4.350 -0.000 0.000 0.203 52 E C 2.085 178.692 176.600 0.011 0.000 1.022 52 E CA 2.476 58.904 56.400 0.047 0.000 0.823 52 E CB -0.182 29.570 29.700 0.086 0.000 0.744 52 E HN 1.029 nan 8.360 nan 0.000 0.456 53 S N -1.721 114.015 115.700 0.059 0.000 2.447 53 S HA -0.005 4.465 4.470 -0.000 0.000 0.233 53 S C 1.630 176.240 174.600 0.016 0.000 1.006 53 S CA 1.116 59.325 58.200 0.015 0.000 0.957 53 S CB 0.329 63.521 63.200 -0.013 0.000 0.773 53 S HN 0.572 nan 8.310 nan 0.000 0.507 54 G N 0.327 109.161 108.800 0.057 0.000 2.253 54 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.209 54 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.209 54 G C -0.267 174.678 174.900 0.076 0.000 0.997 54 G CA 0.013 45.152 45.100 0.065 0.000 0.640 54 G HN 0.517 nan 8.290 nan 0.000 0.496 55 D N 0.830 121.271 120.400 0.069 0.000 2.384 55 D HA 0.664 5.304 4.640 -0.000 0.000 0.244 55 D C 0.674 177.086 176.300 0.186 0.000 1.251 55 D CA 1.005 55.061 54.000 0.094 0.000 0.961 55 D CB 1.196 41.996 40.800 -0.001 0.000 1.116 55 D HN 0.862 nan 8.370 nan 0.000 0.484 56 A N 0.175 123.128 122.820 0.222 0.000 2.401 56 A HA 0.673 4.993 4.320 -0.000 0.000 0.310 56 A C -0.362 177.292 177.584 0.117 0.000 1.075 56 A CA -0.767 51.365 52.037 0.159 0.000 0.746 56 A CB 0.854 19.903 19.000 0.080 0.000 1.277 56 A HN 0.508 nan 8.150 nan 0.000 0.425 57 I N -0.484 120.083 120.570 -0.004 0.000 2.607 57 I HA 0.867 5.037 4.170 -0.000 0.000 0.305 57 I C -0.857 175.110 176.117 -0.248 0.000 0.995 57 I CA -1.055 60.106 61.300 -0.231 0.000 1.148 57 I CB 1.791 39.601 38.000 -0.318 0.000 1.323 57 I HN 0.254 nan 8.210 nan 0.000 0.461 58 V N 3.849 123.503 119.914 -0.433 0.000 2.769 58 V HA 0.563 4.683 4.120 -0.000 0.000 0.312 58 V C -0.702 175.040 176.094 -0.588 0.000 1.061 58 V CA -0.399 61.695 62.300 -0.344 0.000 0.931 58 V CB 1.742 33.414 31.823 -0.252 0.000 1.010 58 V HN 0.593 nan 8.190 nan 0.000 0.433 59 F N 1.256 121.114 119.950 -0.153 0.000 2.593 59 F HA 0.636 5.163 4.527 -0.000 0.000 0.320 59 F C 0.074 175.816 175.800 -0.097 0.000 1.060 59 F CA -0.983 56.946 58.000 -0.120 0.000 0.940 59 F CB 1.611 40.543 39.000 -0.114 0.000 1.268 59 F HN 0.690 nan 8.300 nan 0.000 0.475 60 D N -0.592 119.881 120.400 0.121 0.000 2.478 60 D HA 0.237 4.877 4.640 -0.000 0.000 0.263 60 D C 0.668 177.022 176.300 0.090 0.000 1.153 60 D CA -0.802 53.234 54.000 0.060 0.000 1.038 60 D CB 0.554 41.369 40.800 0.024 0.000 1.120 60 D HN 0.613 nan 8.370 nan 0.000 0.564 61 K N -0.544 119.891 120.400 0.058 0.000 2.360 61 K HA -0.171 4.149 4.320 -0.000 0.000 0.201 61 K C 0.198 176.818 176.600 0.033 0.000 1.046 61 K CA 1.248 57.565 56.287 0.049 0.000 0.940 61 K CB -0.647 31.861 32.500 0.013 0.000 0.748 61 K HN 0.384 nan 8.250 nan 0.000 0.465 62 N N 0.510 119.232 118.700 0.037 0.000 2.279 62 N HA 0.226 4.966 4.740 -0.000 0.000 0.226 62 N C -0.503 175.033 175.510 0.042 0.000 1.126 62 N CA 0.237 53.302 53.050 0.025 0.000 0.846 62 N CB 0.897 39.395 38.487 0.019 0.000 1.050 62 N HN 0.342 nan 8.380 nan 0.000 0.502 63 A N 0.706 123.565 122.820 0.065 0.000 2.826 63 A HA -0.279 4.041 4.320 -0.000 0.000 0.274 63 A C 0.326 178.045 177.584 0.224 0.000 1.443 63 A CA 0.904 52.987 52.037 0.076 0.000 0.833 63 A CB -1.895 17.085 19.000 -0.033 0.000 1.023 63 A HN 0.578 nan 8.150 nan 0.000 0.600 64 Q N -0.623 119.295 119.800 0.196 0.000 2.271 64 Q HA 0.512 4.852 4.340 -0.000 0.000 0.258 64 Q C 0.291 176.335 176.000 0.073 0.000 0.936 64 Q CA -0.848 55.033 55.803 0.130 0.000 0.909 64 Q CB 0.786 29.553 28.738 0.048 0.000 1.253 64 Q HN 0.570 nan 8.270 nan 0.000 0.440 65 R N 3.867 124.320 120.500 -0.079 0.000 2.491 65 R HA 0.219 4.559 4.340 -0.000 0.000 0.283 65 R C -0.698 175.428 176.300 -0.290 0.000 1.072 65 R CA -0.007 55.829 56.100 -0.439 0.000 1.048 65 R CB 0.420 30.415 30.300 -0.508 0.000 0.983 65 R HN 0.603 nan 8.270 nan 0.000 0.450 66 I N 5.393 125.763 120.570 -0.334 0.000 2.315 66 I HA 0.041 4.211 4.170 -0.000 0.000 0.291 66 I C 0.942 176.936 176.117 -0.204 0.000 1.006 66 I CA -0.256 60.922 61.300 -0.202 0.000 1.265 66 I CB 1.828 39.720 38.000 -0.180 0.000 1.387 66 I HN 0.558 nan 8.210 nan 0.000 0.475 67 V N 6.545 126.379 119.914 -0.133 0.000 2.949 67 V HA 0.379 4.499 4.120 -0.000 0.000 0.245 67 V C 0.719 176.785 176.094 -0.046 0.000 1.086 67 V CA 0.888 63.117 62.300 -0.119 0.000 1.097 67 V CB 0.560 32.325 31.823 -0.096 0.000 0.762 67 V HN 0.764 nan 8.190 nan 0.000 0.470 68 A N -0.554 122.267 122.820 0.001 0.000 2.427 68 A HA 0.730 5.050 4.320 -0.000 0.000 0.298 68 A C -1.761 175.903 177.584 0.134 0.000 1.036 68 A CA -0.427 51.638 52.037 0.047 0.000 0.701 68 A CB 1.342 20.356 19.000 0.023 0.000 1.250 68 A HN 0.553 nan 8.150 nan 0.000 0.412 69 Y N 1.820 122.103 120.300 -0.029 0.000 2.275 69 Y HA 0.377 4.927 4.550 -0.000 0.000 0.319 69 Y C -0.493 175.400 175.900 -0.013 0.000 1.204 69 Y CA -0.433 57.654 58.100 -0.023 0.000 1.136 69 Y CB 1.294 39.736 38.460 -0.030 0.000 1.228 69 Y HN 0.708 nan 8.280 nan 0.000 0.413 70 K N 4.114 124.333 120.400 -0.302 0.000 2.382 70 K HA 0.021 4.341 4.320 -0.000 0.000 0.275 70 K C -0.021 176.448 176.600 -0.219 0.000 1.009 70 K CA -0.161 55.998 56.287 -0.214 0.000 0.970 70 K CB 0.616 32.994 32.500 -0.203 0.000 0.934 70 K HN 0.750 nan 8.250 nan 0.000 0.479 71 E N 2.891 123.060 120.200 -0.052 0.000 2.708 71 E HA -0.186 4.164 4.350 -0.000 0.000 0.260 71 E C -0.814 175.775 176.600 -0.017 0.000 0.937 71 E CA 0.891 57.298 56.400 0.012 0.000 0.953 71 E CB 0.462 30.172 29.700 0.016 0.000 0.915 71 E HN 0.362 nan 8.360 nan 0.000 0.487 72 K N 2.746 123.187 120.400 0.068 0.000 2.535 72 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 72 K C -1.638 175.019 176.600 0.096 0.000 0.942 72 K CA -0.640 55.687 56.287 0.066 0.000 0.798 72 K CB 1.727 34.284 32.500 0.096 0.000 1.267 72 K HN 0.448 nan 8.250 nan 0.000 0.434 73 S N 1.347 117.085 115.700 0.063 0.000 2.621 73 S HA 0.697 5.167 4.470 -0.000 0.000 0.302 73 S C -1.212 173.423 174.600 0.057 0.000 1.093 73 S CA -0.734 57.503 58.200 0.062 0.000 1.017 73 S CB 1.920 65.147 63.200 0.044 0.000 1.077 73 S HN 0.352 nan 8.310 nan 0.000 0.517 74 V N 1.813 121.762 119.914 0.057 0.000 2.711 74 V HA 0.434 4.554 4.120 -0.000 0.000 0.304 74 V C -0.597 175.522 176.094 0.042 0.000 1.097 74 V CA -0.800 61.529 62.300 0.050 0.000 0.906 74 V CB 1.978 33.837 31.823 0.059 0.000 1.015 74 V HN 0.790 nan 8.190 nan 0.000 0.427 75 K N 3.038 123.456 120.400 0.030 0.000 2.213 75 K HA 0.822 5.142 4.320 -0.000 0.000 0.270 75 K C 0.038 176.649 176.600 0.018 0.000 1.002 75 K CA -0.180 56.121 56.287 0.022 0.000 0.868 75 K CB 1.616 34.125 32.500 0.016 0.000 1.093 75 K HN 0.910 nan 8.250 nan 0.000 0.454 76 A N 2.735 125.562 122.820 0.013 0.000 2.239 76 A HA 0.183 4.503 4.320 -0.000 0.000 0.303 76 A C 0.837 178.418 177.584 -0.005 0.000 1.114 76 A CA -0.271 51.770 52.037 0.006 0.000 0.871 76 A CB 0.348 19.349 19.000 0.001 0.000 1.201 76 A HN 0.974 nan 8.150 nan 0.000 0.506 77 E N -0.685 119.510 120.200 -0.009 0.000 2.204 77 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 77 E C 0.615 177.197 176.600 -0.031 0.000 0.989 77 E CA 1.304 57.695 56.400 -0.014 0.000 0.824 77 E CB -0.174 29.520 29.700 -0.010 0.000 0.756 77 E HN 0.601 nan 8.360 nan 0.000 0.477 78 D N 0.460 120.831 120.400 -0.049 0.000 2.309 78 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 78 D C 1.522 177.797 176.300 -0.043 0.000 0.968 78 D CA 1.622 55.580 54.000 -0.069 0.000 0.882 78 D CB -0.144 40.599 40.800 -0.095 0.000 0.918 78 D HN 0.445 nan 8.370 nan 0.000 0.503 79 G N -0.510 108.275 108.800 -0.025 0.000 2.241 79 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 79 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 79 G C 0.469 175.363 174.900 -0.009 0.000 0.998 79 G CA 0.741 45.832 45.100 -0.015 0.000 0.621 79 G HN 0.706 nan 8.290 nan 0.000 0.519 80 S N -0.204 115.488 115.700 -0.014 0.000 2.593 80 S HA 0.679 5.149 4.470 -0.000 0.000 0.269 80 S C 0.276 174.880 174.600 0.008 0.000 1.334 80 S CA 0.121 58.318 58.200 -0.006 0.000 1.015 80 S CB 2.117 65.307 63.200 -0.015 0.000 0.912 80 S HN 1.926 nan 8.310 nan 0.000 0.541 81 V N -0.658 119.268 119.914 0.019 0.000 2.735 81 V HA 0.885 5.005 4.120 -0.000 0.000 0.310 81 V C -0.256 175.869 176.094 0.051 0.000 1.061 81 V CA -0.603 61.717 62.300 0.033 0.000 0.913 81 V CB 1.407 33.248 31.823 0.031 0.000 1.005 81 V HN 1.195 nan 8.190 nan 0.000 0.428 82 S N 3.260 119.002 115.700 0.070 0.000 2.501 82 S HA 0.919 5.389 4.470 -0.000 0.000 0.301 82 S C -0.629 174.028 174.600 0.094 0.000 1.096 82 S CA -0.693 57.569 58.200 0.103 0.000 1.063 82 S CB 1.629 64.914 63.200 0.142 0.000 1.042 82 S HN 1.281 nan 8.310 nan 0.000 0.494 83 V N 2.026 121.999 119.914 0.099 0.000 2.789 83 V HA 0.682 4.802 4.120 -0.000 0.000 0.311 83 V C -0.772 175.373 176.094 0.086 0.000 1.073 83 V CA -0.710 61.644 62.300 0.089 0.000 0.921 83 V CB 1.862 33.730 31.823 0.075 0.000 1.009 83 V HN 0.875 nan 8.190 nan 0.000 0.426 84 V N 3.621 123.600 119.914 0.108 0.000 2.638 84 V HA 0.650 4.770 4.120 -0.000 0.000 0.306 84 V C -0.643 175.568 176.094 0.195 0.000 1.052 84 V CA -0.433 61.921 62.300 0.090 0.000 0.885 84 V CB 1.774 33.603 31.823 0.009 0.000 0.999 84 V HN 0.960 nan 8.190 nan 0.000 0.424 85 Q N 3.051 122.938 119.800 0.145 0.000 2.280 85 Q HA 0.622 4.962 4.340 -0.000 0.000 0.259 85 Q C -2.295 173.782 176.000 0.128 0.000 0.964 85 Q CA -0.338 55.579 55.803 0.189 0.000 0.844 85 Q CB 2.578 31.384 28.738 0.113 0.000 1.334 85 Q HN 0.584 nan 8.270 nan 0.000 0.423 86 V N 3.250 123.260 119.914 0.160 0.000 2.459 86 V HA 0.563 4.683 4.120 -0.000 0.000 0.295 86 V C -0.600 175.543 176.094 0.082 0.000 1.029 86 V CA -0.535 61.814 62.300 0.080 0.000 0.874 86 V CB 1.716 33.552 31.823 0.022 0.000 0.985 86 V HN 0.782 nan 8.190 nan 0.000 0.438 87 E N 3.837 124.082 120.200 0.074 0.000 2.278 87 E HA 0.378 4.728 4.350 -0.000 0.000 0.272 87 E C -0.047 176.610 176.600 0.096 0.000 0.890 87 E CA -0.572 55.871 56.400 0.072 0.000 0.770 87 E CB 1.070 30.811 29.700 0.068 0.000 1.212 87 E HN 0.740 nan 8.360 nan 0.000 0.415 88 N N 3.337 122.078 118.700 0.068 0.000 2.725 88 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 88 N C 0.488 176.051 175.510 0.089 0.000 1.103 88 N CA 2.094 55.197 53.050 0.090 0.000 0.707 88 N CB -1.130 37.435 38.487 0.130 0.000 1.043 88 N HN 0.950 nan 8.380 nan 0.000 0.553 89 G N -2.889 105.877 108.800 -0.056 0.000 2.176 89 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 89 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 89 G C 0.007 174.537 174.900 -0.617 0.000 0.979 89 G CA 0.411 45.317 45.100 -0.323 0.000 0.641 89 G HN 0.437 nan 8.290 nan 0.000 0.530 90 F N -0.267 119.655 119.950 -0.047 0.000 2.576 90 F HA 0.677 5.204 4.527 -0.000 0.000 0.313 90 F C 0.545 176.325 175.800 -0.034 0.000 1.078 90 F CA -1.080 56.894 58.000 -0.043 0.000 0.921 90 F CB 1.742 40.730 39.000 -0.022 0.000 1.232 90 F HN 0.082 nan 8.300 nan 0.000 0.459 91 M N 2.943 122.625 119.600 0.137 0.000 2.269 91 M HA 0.071 4.551 4.480 -0.000 0.000 0.350 91 M C 0.287 176.642 176.300 0.092 0.000 1.429 91 M CA 0.355 55.696 55.300 0.069 0.000 1.063 91 M CB 0.741 33.360 32.600 0.031 0.000 1.841 91 M HN 0.699 nan 8.290 nan 0.000 0.455 92 K N 2.588 123.032 120.400 0.073 0.000 2.365 92 K HA 0.249 4.569 4.320 -0.000 0.000 0.195 92 K C -0.424 176.210 176.600 0.056 0.000 1.079 92 K CA 0.912 57.239 56.287 0.066 0.000 0.979 92 K CB 0.762 33.301 32.500 0.065 0.000 0.929 92 K HN 0.737 nan 8.250 nan 0.000 0.523 93 Q N -1.128 118.706 119.800 0.056 0.000 2.315 93 Q HA 0.564 4.904 4.340 -0.000 0.000 0.273 93 Q C -0.740 175.286 176.000 0.043 0.000 1.053 93 Q CA -0.566 55.270 55.803 0.055 0.000 0.817 93 Q CB 2.493 31.269 28.738 0.062 0.000 1.326 93 Q HN 0.250 nan 8.270 nan 0.000 0.423 94 G N 1.299 110.130 108.800 0.052 0.000 2.293 94 G HA2 0.022 3.982 3.960 -0.000 0.000 0.282 94 G HA3 0.022 3.982 3.960 -0.000 0.000 0.282 94 G C -1.691 173.252 174.900 0.072 0.000 1.299 94 G CA -0.631 44.484 45.100 0.024 0.000 1.018 94 G HN 0.817 nan 8.290 nan 0.000 0.478 95 H N -0.673 118.418 119.070 0.034 0.000 2.977 95 H HA 0.726 5.282 4.556 -0.000 0.000 0.350 95 H C -0.372 174.970 175.328 0.023 0.000 1.238 95 H CA -0.924 55.145 56.048 0.035 0.000 1.124 95 H CB 1.149 30.936 29.762 0.042 0.000 1.866 95 H HN 0.694 nan 8.280 nan 0.000 0.550 96 R N 0.131 120.726 120.500 0.159 0.000 2.582 96 R HA 0.453 4.793 4.340 -0.000 0.000 0.271 96 R C 0.343 176.725 176.300 0.137 0.000 1.078 96 R CA 0.652 56.794 56.100 0.070 0.000 1.127 96 R CB 0.774 31.116 30.300 0.071 0.000 1.038 96 R HN 1.006 nan 8.270 nan 0.000 0.500 97 G N 1.348 110.130 108.800 -0.030 0.000 2.466 97 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.316 97 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.316 97 G C -1.456 173.358 174.900 -0.142 0.000 1.270 97 G CA -0.900 44.160 45.100 -0.067 0.000 0.982 97 G HN 0.576 nan 8.290 nan 0.000 0.506 98 W N 0.380 121.746 121.300 0.108 0.000 2.253 98 W HA 0.536 5.196 4.660 -0.000 0.000 0.322 98 W C 1.545 178.112 176.519 0.081 0.000 1.342 98 W CA -0.447 56.943 57.345 0.075 0.000 1.218 98 W CB 0.511 30.024 29.460 0.088 0.000 1.205 98 W HN 0.401 nan 8.180 nan 0.000 0.551 99 L N 3.849 125.205 121.223 0.221 0.000 2.607 99 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 99 L C 0.079 177.033 176.870 0.139 0.000 1.123 99 L CA 0.040 54.926 54.840 0.077 0.000 0.890 99 L CB -0.469 41.552 42.059 -0.063 0.000 1.103 99 L HN 0.156 nan 8.230 nan 0.000 0.468 100 V N -0.820 119.217 119.914 0.206 0.000 2.876 100 V HA 0.220 4.340 4.120 -0.000 0.000 0.312 100 V C -0.893 175.268 176.094 0.112 0.000 1.085 100 V CA -0.861 61.514 62.300 0.126 0.000 0.945 100 V CB 2.812 34.682 31.823 0.079 0.000 1.017 100 V HN -0.057 nan 8.190 nan 0.000 0.428 101 D N 2.866 123.307 120.400 0.068 0.000 2.339 101 D HA 0.276 4.916 4.640 -0.000 0.000 0.256 101 D C 0.584 176.873 176.300 -0.019 0.000 1.214 101 D CA 0.341 54.372 54.000 0.053 0.000 0.877 101 D CB 0.921 41.755 40.800 0.056 0.000 1.111 101 D HN 0.425 nan 8.370 nan 0.000 0.478 102 L N 2.496 123.692 121.223 -0.045 0.000 2.575 102 L HA 0.091 4.431 4.340 -0.000 0.000 0.228 102 L C 2.062 178.903 176.870 -0.047 0.000 1.075 102 L CA 0.451 55.218 54.840 -0.122 0.000 0.867 102 L CB 0.064 41.957 42.059 -0.276 0.000 1.097 102 L HN 0.478 nan 8.230 nan 0.000 0.485 103 T N -3.509 111.069 114.554 0.039 0.000 3.037 103 T HA 0.381 4.731 4.350 -0.000 0.000 0.251 103 T C 1.304 176.019 174.700 0.026 0.000 1.079 103 T CA 0.453 62.599 62.100 0.077 0.000 1.067 103 T CB 0.514 69.528 68.868 0.242 0.000 0.948 103 T HN 0.367 nan 8.240 nan 0.000 0.496 104 G N 3.076 111.903 108.800 0.046 0.000 2.550 104 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.277 104 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.277 104 G C 0.488 175.451 174.900 0.105 0.000 1.190 104 G CA 0.378 45.509 45.100 0.052 0.000 0.971 104 G HN 0.813 nan 8.290 nan 0.000 0.559 105 E N -0.082 120.165 120.200 0.079 0.000 2.463 105 E HA 0.370 4.720 4.350 -0.000 0.000 0.193 105 E C 1.136 177.713 176.600 -0.038 0.000 1.041 105 E CA -0.318 56.111 56.400 0.047 0.000 0.879 105 E CB 0.279 30.030 29.700 0.084 0.000 0.997 105 E HN 0.417 nan 8.360 nan 0.000 0.478 106 L N 3.225 124.466 121.223 0.030 0.000 2.389 106 L HA 0.217 4.557 4.340 -0.000 0.000 0.265 106 L C -0.315 176.660 176.870 0.174 0.000 1.167 106 L CA -0.619 54.272 54.840 0.086 0.000 1.045 106 L CB 0.563 42.672 42.059 0.084 0.000 1.351 106 L HN 0.122 nan 8.230 nan 0.000 0.419 107 V N -0.147 119.817 119.914 0.084 0.000 2.994 107 V HA 0.888 5.008 4.120 -0.000 0.000 0.318 107 V C 0.797 176.936 176.094 0.075 0.000 1.085 107 V CA 0.052 62.417 62.300 0.109 0.000 0.998 107 V CB 1.448 33.321 31.823 0.083 0.000 1.063 107 V HN 0.736 nan 8.190 nan 0.000 0.447 108 G N 0.387 109.225 108.800 0.063 0.000 2.149 108 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.235 108 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.235 108 G C 0.095 174.982 174.900 -0.022 0.000 1.018 108 G CA 0.096 45.210 45.100 0.023 0.000 0.728 108 G HN 1.151 nan 8.290 nan 0.000 0.508 109 C N -0.174 119.091 119.300 -0.058 0.000 2.345 109 C HA 0.841 5.301 4.460 -0.000 0.000 0.370 109 C C 0.946 175.796 174.990 -0.233 0.000 1.209 109 C CA -0.215 58.713 59.018 -0.149 0.000 2.133 109 C CB 1.925 29.527 27.740 -0.230 0.000 2.293 109 C HN 0.508 nan 8.230 nan 0.000 0.544 110 S N 1.633 117.196 115.700 -0.228 0.000 2.060 110 S HA 0.272 4.742 4.470 -0.000 0.000 0.156 110 S C -2.756 171.748 174.600 -0.160 0.000 1.690 110 S CA -0.421 57.659 58.200 -0.200 0.000 1.238 110 S CB 0.097 63.184 63.200 -0.188 0.000 1.150 110 S HN 0.580 nan 8.310 nan 0.000 0.437 111 P HA -0.057 nan 4.420 nan 0.000 0.260 111 P C 0.199 177.431 177.300 -0.114 0.000 1.172 111 P CA 0.108 62.974 63.100 -0.392 0.000 0.760 111 P CB 0.360 31.481 31.700 -0.965 0.000 0.773 112 V N 5.711 125.589 119.914 -0.060 0.000 2.557 112 V HA -0.059 4.061 4.120 -0.000 0.000 0.301 112 V C 1.194 177.279 176.094 -0.015 0.000 1.026 112 V CA 0.717 62.959 62.300 -0.097 0.000 1.137 112 V CB 0.792 32.450 31.823 -0.276 0.000 0.917 112 V HN 0.420 nan 8.190 nan 0.000 0.484 113 V N 6.228 126.151 119.914 0.016 0.000 3.307 113 V HA 0.670 4.790 4.120 -0.000 0.000 0.253 113 V C 0.723 176.826 176.094 0.014 0.000 1.149 113 V CA 1.192 63.503 62.300 0.019 0.000 1.112 113 V CB 0.243 32.066 31.823 0.001 0.000 0.777 113 V HN 1.369 nan 8.190 nan 0.000 0.464 114 A N -0.417 122.430 122.820 0.045 0.000 2.515 114 A HA 0.669 4.989 4.320 -0.000 0.000 0.292 114 A C -1.195 176.470 177.584 0.134 0.000 1.065 114 A CA -0.353 51.718 52.037 0.057 0.000 0.641 114 A CB 1.068 20.075 19.000 0.011 0.000 1.306 114 A HN 0.229 nan 8.150 nan 0.000 0.441 115 E N -0.275 120.012 120.200 0.146 0.000 2.292 115 E HA 0.704 5.054 4.350 -0.000 0.000 0.272 115 E C -2.076 174.698 176.600 0.290 0.000 0.881 115 E CA -0.434 56.084 56.400 0.197 0.000 0.754 115 E CB 1.687 31.428 29.700 0.069 0.000 1.201 115 E HN 0.988 nan 8.360 nan 0.000 0.425 116 F N 2.337 122.387 119.950 0.166 0.000 2.650 116 F HA 0.460 4.987 4.527 -0.000 0.000 0.310 116 F C 0.471 176.358 175.800 0.143 0.000 1.112 116 F CA 0.310 58.373 58.000 0.105 0.000 0.986 116 F CB 1.943 40.955 39.000 0.019 0.000 1.285 116 F HN 0.614 nan 8.300 nan 0.000 0.440 117 G N 2.606 110.909 108.800 -0.829 0.000 2.296 117 G HA2 0.114 4.074 3.960 -0.000 0.000 0.282 117 G HA3 0.114 4.074 3.960 -0.000 0.000 0.282 117 G C 1.172 175.881 174.900 -0.317 0.000 1.014 117 G CA 1.191 45.946 45.100 -0.575 0.000 0.812 117 G HN 2.420 nan 8.290 nan 0.000 0.508 118 G N -2.037 106.597 108.800 -0.277 0.000 2.157 118 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 118 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 118 G C 0.045 174.643 174.900 -0.503 0.000 0.979 118 G CA 0.712 45.598 45.100 -0.356 0.000 0.650 118 G HN 1.326 nan 8.290 nan 0.000 0.529 119 H N -0.275 118.728 119.070 -0.113 0.000 2.637 119 H HA 0.496 5.052 4.556 -0.000 0.000 0.363 119 H C 0.289 175.536 175.328 -0.135 0.000 1.131 119 H CA -0.669 55.235 56.048 -0.240 0.000 1.183 119 H CB 1.277 30.668 29.762 -0.618 0.000 1.637 119 H HN 0.219 nan 8.280 nan 0.000 0.531 120 R N 1.967 122.414 120.500 -0.087 0.000 2.349 120 R HA 0.305 4.645 4.340 -0.000 0.000 0.299 120 R C -0.852 175.361 176.300 -0.145 0.000 1.027 120 R CA -0.405 55.611 56.100 -0.139 0.000 0.958 120 R CB 0.853 30.871 30.300 -0.470 0.000 1.047 120 R HN 0.466 nan 8.270 nan 0.000 0.468 121 Y N 0.274 120.608 120.300 0.057 0.000 2.429 121 Y HA 0.449 4.999 4.550 -0.000 0.000 0.342 121 Y C 0.374 176.361 175.900 0.144 0.000 1.004 121 Y CA -0.753 57.433 58.100 0.143 0.000 1.075 121 Y CB 2.032 40.541 38.460 0.082 0.000 1.214 121 Y HN 0.624 nan 8.280 nan 0.000 0.455 122 A N 1.659 124.674 122.820 0.326 0.000 2.286 122 A HA 0.620 4.940 4.320 -0.000 0.000 0.286 122 A C 0.117 177.757 177.584 0.092 0.000 1.097 122 A CA -0.425 51.743 52.037 0.219 0.000 0.821 122 A CB 0.202 19.274 19.000 0.120 0.000 1.076 122 A HN 0.779 nan 8.150 nan 0.000 0.490 123 S N 0.298 116.007 115.700 0.015 0.000 2.652 123 S HA 0.824 5.294 4.470 -0.000 0.000 0.267 123 S C 0.722 175.303 174.600 -0.031 0.000 1.201 123 S CA 0.170 58.358 58.200 -0.021 0.000 0.996 123 S CB 0.643 63.805 63.200 -0.063 0.000 1.054 123 S HN 2.697 nan 8.310 nan 0.000 0.561 124 G N -0.021 108.768 108.800 -0.018 0.000 2.472 124 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.205 124 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.205 124 G C -0.702 174.196 174.900 -0.004 0.000 1.270 124 G CA -0.210 44.883 45.100 -0.011 0.000 0.974 124 G HN 1.129 nan 8.290 nan 0.000 0.542 125 M N 0.305 119.901 119.600 -0.006 0.000 2.300 125 M HA 0.687 5.167 4.480 -0.000 0.000 0.348 125 M C -0.669 175.626 176.300 -0.009 0.000 1.151 125 M CA -0.824 54.472 55.300 -0.007 0.000 1.046 125 M CB 1.710 34.309 32.600 -0.003 0.000 1.647 125 M HN 0.614 nan 8.290 nan 0.000 0.451 126 V N 6.661 126.567 119.914 -0.012 0.000 2.378 126 V HA 0.453 4.573 4.120 -0.000 0.000 0.288 126 V C -0.276 175.811 176.094 -0.013 0.000 1.016 126 V CA -0.598 61.694 62.300 -0.012 0.000 0.840 126 V CB 1.435 33.246 31.823 -0.020 0.000 0.994 126 V HN 0.795 nan 8.190 nan 0.000 0.431 127 I N 4.875 125.445 120.570 0.001 0.000 2.331 127 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 127 I C -0.451 175.677 176.117 0.019 0.000 0.998 127 I CA -0.640 60.668 61.300 0.014 0.000 1.267 127 I CB 1.954 39.970 38.000 0.027 0.000 1.386 127 I HN 0.289 nan 8.210 nan 0.000 0.476 128 V N 6.138 126.062 119.914 0.016 0.000 2.328 128 V HA 0.436 4.556 4.120 -0.000 0.000 0.278 128 V C 0.130 176.292 176.094 0.113 0.000 1.021 128 V CA -0.038 62.283 62.300 0.035 0.000 0.838 128 V CB 1.222 32.998 31.823 -0.078 0.000 0.999 128 V HN 0.887 nan 8.190 nan 0.000 0.447 129 T N 2.887 117.550 114.554 0.182 0.000 2.587 129 T HA 0.884 5.234 4.350 -0.000 0.000 0.282 129 T C -0.291 174.513 174.700 0.174 0.000 1.018 129 T CA 0.275 62.473 62.100 0.162 0.000 1.120 129 T CB 1.623 70.546 68.868 0.091 0.000 1.538 129 T HN 1.646 nan 8.240 nan 0.000 0.480 130 G N 1.064 109.913 108.800 0.082 0.000 2.406 130 G HA2 0.225 4.185 3.960 -0.000 0.000 0.680 130 G HA3 0.225 4.185 3.960 -0.000 0.000 0.680 130 G C -1.515 173.384 174.900 -0.001 0.000 1.338 130 G CA -0.441 44.668 45.100 0.016 0.000 0.941 130 G HN 0.640 nan 8.290 nan 0.000 0.633 131 K N 0.454 120.835 120.400 -0.032 0.000 2.358 131 K HA 0.732 5.052 4.320 -0.000 0.000 0.260 131 K C 0.492 177.059 176.600 -0.055 0.000 0.956 131 K CA 0.192 56.463 56.287 -0.027 0.000 0.834 131 K CB 1.266 33.755 32.500 -0.018 0.000 1.102 131 K HN 1.903 nan 8.250 nan 0.000 0.431 132 G N 1.999 110.770 108.800 -0.048 0.000 2.336 132 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.286 132 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.286 132 G C -0.419 174.457 174.900 -0.040 0.000 1.269 132 G CA -0.645 44.416 45.100 -0.064 0.000 0.873 132 G HN 0.501 nan 8.290 nan 0.000 0.494 133 N N 0.162 118.835 118.700 -0.044 0.000 2.290 133 N HA 0.038 4.778 4.740 -0.000 0.000 0.179 133 N C 1.153 176.683 175.510 0.034 0.000 1.016 133 N CA 0.824 53.871 53.050 -0.004 0.000 0.871 133 N CB -0.138 38.347 38.487 -0.002 0.000 0.987 133 N HN 0.373 nan 8.380 nan 0.000 0.431 134 S N 0.685 116.376 115.700 -0.015 0.000 2.546 134 S HA 0.201 4.671 4.470 -0.000 0.000 0.290 134 S C 0.812 175.563 174.600 0.252 0.000 1.262 134 S CA -0.410 57.841 58.200 0.085 0.000 1.083 134 S CB 0.461 63.514 63.200 -0.244 0.000 0.859 134 S HN 0.294 nan 8.310 nan 0.000 0.495 135 G N 2.625 111.640 108.800 0.359 0.000 2.380 135 G HA2 0.295 4.255 3.960 -0.000 0.000 0.262 135 G HA3 0.295 4.255 3.960 -0.000 0.000 0.262 135 G C 0.490 175.609 174.900 0.364 0.000 1.243 135 G CA -0.629 44.660 45.100 0.315 0.000 0.865 135 G HN 0.588 nan 8.290 nan 0.000 0.513 136 K N 1.130 121.692 120.400 0.271 0.000 2.116 136 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 136 K C 2.747 179.376 176.600 0.050 0.000 1.052 136 K CA 1.292 57.676 56.287 0.161 0.000 0.952 136 K CB -0.315 32.272 32.500 0.145 0.000 0.729 136 K HN 0.470 nan 8.250 nan 0.000 0.446 137 T N 1.501 116.120 114.554 0.108 0.000 2.684 137 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 137 T C -1.039 173.764 174.700 0.172 0.000 1.036 137 T CA 1.468 63.651 62.100 0.139 0.000 1.148 137 T CB -0.860 68.114 68.868 0.176 0.000 0.863 137 T HN 0.127 nan 8.240 nan 0.000 0.436 138 P HA 0.011 nan 4.420 nan 0.000 0.219 138 P C 1.666 178.955 177.300 -0.019 0.000 1.150 138 P CA 0.444 63.633 63.100 0.148 0.000 0.814 138 P CB -0.112 31.756 31.700 0.279 0.000 0.787 139 L N 0.431 121.565 121.223 -0.147 0.000 2.056 139 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 139 L C 2.093 178.736 176.870 -0.379 0.000 1.078 139 L CA 2.090 56.682 54.840 -0.414 0.000 0.749 139 L CB -1.196 40.340 42.059 -0.871 0.000 0.901 139 L HN -0.060 nan 8.230 nan 0.000 0.433 140 V N -2.821 116.911 119.914 -0.303 0.000 2.407 140 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 140 V C 2.529 178.364 176.094 -0.432 0.000 1.055 140 V CA 1.487 63.579 62.300 -0.348 0.000 1.049 140 V CB -1.245 30.399 31.823 -0.298 0.000 0.662 140 V HN 0.448 nan 8.190 nan 0.000 0.455 141 H N 0.915 119.840 119.070 -0.242 0.000 2.395 141 H HA 0.152 4.708 4.556 -0.000 0.000 0.299 141 H C 2.503 177.597 175.328 -0.391 0.000 1.070 141 H CA 1.816 57.694 56.048 -0.283 0.000 1.356 141 H CB -0.121 29.611 29.762 -0.049 0.000 1.401 141 H HN 0.580 nan 8.280 nan 0.000 0.524 142 A N 0.898 123.596 122.820 -0.203 0.000 1.930 142 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 142 A C 2.429 179.766 177.584 -0.412 0.000 1.175 142 A CA 0.907 52.789 52.037 -0.258 0.000 0.627 142 A CB -0.572 18.290 19.000 -0.230 0.000 0.815 142 A HN 0.257 nan 8.150 nan 0.000 0.443 143 L N -0.020 120.928 121.223 -0.459 0.000 2.156 143 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 143 L C 2.357 178.876 176.870 -0.585 0.000 1.095 143 L CA 1.855 56.379 54.840 -0.526 0.000 0.770 143 L CB -0.895 40.888 42.059 -0.459 0.000 0.914 143 L HN 0.308 nan 8.230 nan 0.000 0.439 144 G N -1.249 107.134 108.800 -0.694 0.000 2.421 144 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.216 144 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.216 144 G C 1.506 175.935 174.900 -0.784 0.000 1.171 144 G CA 0.626 45.176 45.100 -0.916 0.000 0.775 144 G HN 0.394 nan 8.290 nan 0.000 0.543 145 E N 1.110 120.883 120.200 -0.712 0.000 2.072 145 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 145 E C 2.813 179.241 176.600 -0.287 0.000 0.985 145 E CA 1.165 57.430 56.400 -0.224 0.000 0.801 145 E CB -0.339 29.320 29.700 -0.070 0.000 0.750 145 E HN 0.271 nan 8.360 nan 0.000 0.452 146 A N 1.285 123.798 122.820 -0.512 0.000 1.877 146 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 146 A C 2.432 179.651 177.584 -0.609 0.000 1.186 146 A CA 1.216 52.764 52.037 -0.815 0.000 0.620 146 A CB -0.664 17.392 19.000 -1.572 0.000 0.822 146 A HN 0.302 nan 8.150 nan 0.000 0.443 147 L N -0.781 120.125 121.223 -0.527 0.000 2.291 147 L HA -0.032 4.308 4.340 -0.000 0.000 0.214 147 L C 2.702 179.451 176.870 -0.201 0.000 1.120 147 L CA 0.720 55.353 54.840 -0.345 0.000 0.799 147 L CB -0.761 41.080 42.059 -0.362 0.000 0.925 147 L HN 0.500 nan 8.230 nan 0.000 0.446 148 G N -0.299 108.393 108.800 -0.180 0.000 2.422 148 G HA2 0.079 4.039 3.960 -0.000 0.000 0.218 148 G HA3 0.079 4.039 3.960 -0.000 0.000 0.218 148 G C 1.291 176.163 174.900 -0.046 0.000 1.146 148 G CA 0.845 45.902 45.100 -0.072 0.000 0.769 148 G HN 0.512 nan 8.290 nan 0.000 0.547 149 G N 0.557 109.325 108.800 -0.054 0.000 2.677 149 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.321 149 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.321 149 G C 1.272 176.181 174.900 0.015 0.000 1.181 149 G CA 1.041 46.138 45.100 -0.005 0.000 0.965 149 G HN 0.526 nan 8.290 nan 0.000 0.548 150 K N 1.393 121.805 120.400 0.020 0.000 2.305 150 K HA 0.122 4.442 4.320 -0.000 0.000 0.199 150 K C 0.136 176.749 176.600 0.022 0.000 1.047 150 K CA 0.879 57.181 56.287 0.024 0.000 0.976 150 K CB 0.030 32.546 32.500 0.028 0.000 0.765 150 K HN 0.481 nan 8.250 nan 0.000 0.474 151 D N 1.115 121.526 120.400 0.018 0.000 2.277 151 D HA 0.163 4.803 4.640 -0.000 0.000 0.250 151 D C -0.185 176.127 176.300 0.020 0.000 1.032 151 D CA -0.275 53.738 54.000 0.022 0.000 0.947 151 D CB 1.247 42.061 40.800 0.022 0.000 1.159 151 D HN -0.145 nan 8.370 nan 0.000 0.460 152 K N 0.286 120.688 120.400 0.002 0.000 2.168 152 K HA 0.255 4.575 4.320 -0.000 0.000 0.258 152 K C -0.348 176.227 176.600 -0.042 0.000 1.010 152 K CA -0.512 55.745 56.287 -0.051 0.000 0.929 152 K CB 0.622 33.045 32.500 -0.129 0.000 0.998 152 K HN 0.433 nan 8.250 nan 0.000 0.479 153 Y N -1.496 118.729 120.300 -0.125 0.000 2.457 153 Y HA 0.662 5.212 4.550 -0.000 0.000 0.333 153 Y C -0.598 175.174 175.900 -0.214 0.000 1.119 153 Y CA -1.460 56.542 58.100 -0.162 0.000 1.143 153 Y CB 1.001 39.373 38.460 -0.146 0.000 1.230 153 Y HN 0.483 nan 8.280 nan 0.000 0.469 154 A N 1.673 124.399 122.820 -0.158 0.000 2.306 154 A HA 0.682 5.002 4.320 -0.000 0.000 0.314 154 A C -0.586 176.966 177.584 -0.053 0.000 1.164 154 A CA -0.630 51.246 52.037 -0.269 0.000 0.822 154 A CB 0.348 19.128 19.000 -0.368 0.000 1.130 154 A HN 0.805 nan 8.150 nan 0.000 0.496 155 T N 2.021 116.527 114.554 -0.080 0.000 2.786 155 T HA 0.473 4.823 4.350 -0.000 0.000 0.283 155 T C -0.587 174.106 174.700 -0.011 0.000 0.992 155 T CA -0.251 61.859 62.100 0.016 0.000 0.954 155 T CB 1.037 69.960 68.868 0.091 0.000 0.934 155 T HN 0.399 nan 8.240 nan 0.000 0.440 156 V N 5.130 125.056 119.914 0.019 0.000 2.370 156 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 156 V C 0.320 176.473 176.094 0.098 0.000 1.029 156 V CA -0.766 61.564 62.300 0.051 0.000 0.870 156 V CB 1.074 32.942 31.823 0.075 0.000 0.984 156 V HN 0.695 nan 8.190 nan 0.000 0.451 157 R N 4.080 124.592 120.500 0.019 0.000 2.393 157 R HA 0.678 5.018 4.340 -0.000 0.000 0.310 157 R C -1.341 175.045 176.300 0.142 0.000 0.968 157 R CA -0.472 55.571 56.100 -0.094 0.000 0.867 157 R CB 1.902 31.773 30.300 -0.716 0.000 1.124 157 R HN 0.591 nan 8.270 nan 0.000 0.450 158 F N 0.168 120.183 119.950 0.109 0.000 2.615 158 F HA 0.367 4.893 4.527 -0.000 0.000 0.312 158 F C 0.270 176.121 175.800 0.085 0.000 1.119 158 F CA -0.362 57.647 58.000 0.015 0.000 0.979 158 F CB 1.957 40.660 39.000 -0.495 0.000 1.266 158 F HN 0.708 nan 8.300 nan 0.000 0.444 159 G N 3.235 111.587 108.800 -0.747 0.000 2.338 159 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.296 159 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.296 159 G C -0.539 174.135 174.900 -0.377 0.000 1.040 159 G CA 0.675 45.337 45.100 -0.731 0.000 1.004 159 G HN 0.737 nan 8.290 nan 0.000 0.509 160 E N -0.407 119.581 120.200 -0.353 0.000 2.266 160 E HA 0.579 4.929 4.350 -0.000 0.000 0.268 160 E C -2.046 174.283 176.600 -0.452 0.000 0.879 160 E CA -2.271 53.815 56.400 -0.524 0.000 0.762 160 E CB 1.960 31.084 29.700 -0.959 0.000 1.199 160 E HN -0.012 nan 8.360 nan 0.000 0.422 161 P HA 0.126 nan 4.420 nan 0.000 0.228 161 P C -0.933 176.260 177.300 -0.177 0.000 1.748 161 P CA -0.044 62.943 63.100 -0.189 0.000 0.909 161 P CB -0.116 31.504 31.700 -0.133 0.000 1.882 162 L N 0.335 121.418 121.223 -0.234 0.000 2.309 162 L HA 0.386 4.726 4.340 -0.000 0.000 0.261 162 L C 0.804 177.727 176.870 0.089 0.000 1.021 162 L CA -1.141 53.636 54.840 -0.104 0.000 0.823 162 L CB 1.566 43.514 42.059 -0.184 0.000 1.366 162 L HN 0.033 nan 8.230 nan 0.000 0.423 163 S N -0.313 115.452 115.700 0.109 0.000 2.560 163 S HA 0.396 4.866 4.470 -0.000 0.000 0.284 163 S C 1.053 175.760 174.600 0.179 0.000 1.327 163 S CA 0.230 58.500 58.200 0.117 0.000 1.055 163 S CB 0.493 63.734 63.200 0.068 0.000 0.868 163 S HN 1.487 nan 8.310 nan 0.000 0.506 164 G N 1.324 110.197 108.800 0.122 0.000 2.189 164 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 164 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 164 G C -0.143 174.799 174.900 0.070 0.000 0.975 164 G CA 0.464 45.610 45.100 0.077 0.000 0.644 164 G HN 0.843 nan 8.290 nan 0.000 0.537 165 Y N 0.942 121.255 120.300 0.022 0.000 2.359 165 Y HA 0.401 4.951 4.550 -0.000 0.000 0.334 165 Y C 0.893 176.820 175.900 0.045 0.000 1.058 165 Y CA -0.175 57.943 58.100 0.030 0.000 1.244 165 Y CB 0.744 39.200 38.460 -0.007 0.000 1.187 165 Y HN 0.302 nan 8.280 nan 0.000 0.510 166 N N 1.086 119.887 118.700 0.168 0.000 2.530 166 N HA 0.055 4.795 4.740 -0.000 0.000 0.273 166 N C 0.363 176.033 175.510 0.267 0.000 1.173 166 N CA 0.305 53.479 53.050 0.207 0.000 0.967 166 N CB 0.821 39.440 38.487 0.220 0.000 1.109 166 N HN 0.674 nan 8.380 nan 0.000 0.453 167 T N -1.562 113.121 114.554 0.215 0.000 3.111 167 T HA 0.153 4.503 4.350 -0.000 0.000 0.284 167 T C -0.236 174.672 174.700 0.347 0.000 0.983 167 T CA -0.540 61.627 62.100 0.112 0.000 0.900 167 T CB -0.200 68.658 68.868 -0.016 0.000 1.132 167 T HN 0.449 nan 8.240 nan 0.000 0.531 168 D N 0.765 121.410 120.400 0.408 0.000 2.317 168 D HA 0.230 4.870 4.640 -0.000 0.000 0.234 168 D C 0.449 176.993 176.300 0.406 0.000 1.112 168 D CA -0.811 53.405 54.000 0.359 0.000 0.840 168 D CB 0.968 41.902 40.800 0.223 0.000 1.078 168 D HN 0.060 nan 8.370 nan 0.000 0.486 169 F N 4.921 125.042 119.950 0.286 0.000 2.120 169 F HA -0.267 4.260 4.527 -0.000 0.000 0.300 169 F C 1.660 177.521 175.800 0.103 0.000 1.095 169 F CA 1.521 59.599 58.000 0.130 0.000 1.249 169 F CB 0.091 39.194 39.000 0.173 0.000 0.995 169 F HN 0.383 nan 8.300 nan 0.000 0.480 170 N N 0.066 118.900 118.700 0.224 0.000 2.244 170 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 170 N C 1.988 177.500 175.510 0.003 0.000 1.016 170 N CA 1.436 54.551 53.050 0.109 0.000 0.866 170 N CB -0.577 38.021 38.487 0.186 0.000 0.980 170 N HN 0.252 nan 8.380 nan 0.000 0.430 171 V N 0.806 120.743 119.914 0.039 0.000 2.548 171 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 171 V C 1.934 178.003 176.094 -0.042 0.000 1.055 171 V CA 0.854 63.170 62.300 0.027 0.000 1.065 171 V CB -0.615 31.258 31.823 0.083 0.000 0.681 171 V HN 0.130 nan 8.190 nan 0.000 0.462 172 F N 1.876 121.619 119.950 -0.345 0.000 2.095 172 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 172 F C 2.314 177.799 175.800 -0.525 0.000 1.104 172 F CA 2.206 59.862 58.000 -0.572 0.000 1.232 172 F CB -0.609 37.657 39.000 -1.223 0.000 0.987 172 F HN 0.120 nan 8.300 nan 0.000 0.475 173 V N -1.940 117.543 119.914 -0.718 0.000 2.759 173 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 173 V C 2.171 178.022 176.094 -0.405 0.000 1.080 173 V CA 2.144 64.046 62.300 -0.664 0.000 1.101 173 V CB -0.923 30.630 31.823 -0.450 0.000 0.698 173 V HN 0.438 nan 8.190 nan 0.000 0.477 174 D N 0.745 121.001 120.400 -0.240 0.000 2.097 174 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 174 D C 1.738 177.890 176.300 -0.247 0.000 0.984 174 D CA 1.728 55.659 54.000 -0.115 0.000 0.826 174 D CB -0.016 40.797 40.800 0.021 0.000 0.973 174 D HN 0.484 nan 8.370 nan 0.000 0.460 175 D N 0.443 120.703 120.400 -0.233 0.000 2.144 175 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 175 D C 2.283 178.411 176.300 -0.286 0.000 0.984 175 D CA 0.443 54.320 54.000 -0.205 0.000 0.834 175 D CB -0.172 40.552 40.800 -0.127 0.000 0.955 175 D HN 0.394 nan 8.370 nan 0.000 0.465 176 I N 1.076 121.380 120.570 -0.444 0.000 2.252 176 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 176 I C 2.504 178.395 176.117 -0.376 0.000 1.102 176 I CA 0.867 61.906 61.300 -0.435 0.000 1.385 176 I CB -0.217 37.409 38.000 -0.624 0.000 1.064 176 I HN -0.084 nan 8.210 nan 0.000 0.414 177 A N 1.003 123.526 122.820 -0.495 0.000 1.877 177 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 177 A C 2.444 179.719 177.584 -0.515 0.000 1.186 177 A CA 1.981 53.645 52.037 -0.623 0.000 0.620 177 A CB -0.705 17.620 19.000 -1.125 0.000 0.822 177 A HN 0.373 nan 8.150 nan 0.000 0.443 178 R N -0.355 119.860 120.500 -0.476 0.000 2.081 178 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 178 R C 2.261 178.501 176.300 -0.100 0.000 1.131 178 R CA 1.563 57.504 56.100 -0.265 0.000 0.960 178 R CB -0.450 29.744 30.300 -0.178 0.000 0.856 178 R HN 0.422 nan 8.270 nan 0.000 0.436 179 A N 0.978 123.753 122.820 -0.075 0.000 1.877 179 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 179 A C 2.230 179.870 177.584 0.094 0.000 1.186 179 A CA 1.695 53.771 52.037 0.064 0.000 0.620 179 A CB -0.445 18.552 19.000 -0.005 0.000 0.822 179 A HN 0.391 nan 8.150 nan 0.000 0.443 180 M N -0.905 118.712 119.600 0.028 0.000 2.296 180 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 180 M C 1.895 178.340 176.300 0.241 0.000 1.064 180 M CA 0.970 56.356 55.300 0.144 0.000 1.109 180 M CB -0.352 32.317 32.600 0.115 0.000 1.396 180 M HN 0.344 nan 8.290 nan 0.000 0.430 181 L N -0.518 120.782 121.223 0.128 0.000 2.240 181 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 181 L C 1.959 178.860 176.870 0.052 0.000 1.106 181 L CA 1.094 56.019 54.840 0.142 0.000 0.793 181 L CB -0.111 41.972 42.059 0.040 0.000 0.927 181 L HN 0.371 nan 8.230 nan 0.000 0.446 182 Q N -2.161 117.628 119.800 -0.018 0.000 2.214 182 Q HA 0.205 4.545 4.340 -0.000 0.000 0.229 182 Q C -0.373 175.335 176.000 -0.486 0.000 0.835 182 Q CA 0.049 55.700 55.803 -0.254 0.000 0.953 182 Q CB 1.076 29.570 28.738 -0.406 0.000 1.131 182 Q HN 0.419 nan 8.270 nan 0.000 0.501 183 H N -1.126 118.067 119.070 0.204 0.000 2.895 183 H HA 0.301 4.857 4.556 -0.000 0.000 0.373 183 H C 0.002 175.235 175.328 -0.159 0.000 1.174 183 H CA -0.546 55.549 56.048 0.079 0.000 1.144 183 H CB 1.848 31.607 29.762 -0.005 0.000 1.793 183 H HN -0.079 nan 8.280 nan 0.000 0.551 184 R N 0.819 121.002 120.500 -0.529 0.000 2.100 184 R HA 0.124 4.464 4.340 -0.000 0.000 0.220 184 R C -0.200 175.883 176.300 -0.362 0.000 1.091 184 R CA 0.626 56.127 56.100 -1.000 0.000 0.986 184 R CB 0.495 30.080 30.300 -1.192 0.000 0.888 184 R HN 0.226 nan 8.270 nan 0.000 0.444 185 V N 2.243 122.047 119.914 -0.183 0.000 2.407 185 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 185 V C -0.511 175.564 176.094 -0.031 0.000 1.018 185 V CA -0.591 61.645 62.300 -0.107 0.000 0.842 185 V CB 1.708 33.470 31.823 -0.102 0.000 0.996 185 V HN 0.097 nan 8.190 nan 0.000 0.426 186 I N 4.702 125.247 120.570 -0.041 0.000 2.545 186 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 186 I C -0.741 175.348 176.117 -0.046 0.000 1.040 186 I CA -0.986 60.304 61.300 -0.017 0.000 1.068 186 I CB 2.437 40.429 38.000 -0.013 0.000 1.251 186 I HN 0.245 nan 8.210 nan 0.000 0.424 187 V N 6.700 126.601 119.914 -0.022 0.000 2.448 187 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 187 V C -0.183 175.896 176.094 -0.025 0.000 1.025 187 V CA -0.453 61.797 62.300 -0.084 0.000 0.859 187 V CB 2.112 33.830 31.823 -0.175 0.000 0.988 187 V HN 0.470 nan 8.190 nan 0.000 0.431 188 I N 3.955 124.524 120.570 -0.002 0.000 2.354 188 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 188 I C -0.663 175.514 176.117 0.099 0.000 1.007 188 I CA -0.333 61.028 61.300 0.102 0.000 1.167 188 I CB 1.578 39.678 38.000 0.168 0.000 1.320 188 I HN 0.523 nan 8.210 nan 0.000 0.458 189 D N 5.892 126.373 120.400 0.135 0.000 2.396 189 D HA 0.262 4.902 4.640 -0.000 0.000 0.225 189 D C -0.352 176.070 176.300 0.203 0.000 1.121 189 D CA 0.456 54.547 54.000 0.152 0.000 0.853 189 D CB 0.845 41.771 40.800 0.209 0.000 1.043 189 D HN 0.497 nan 8.370 nan 0.000 0.500 190 S N 3.327 119.111 115.700 0.139 0.000 3.225 190 S HA -0.133 4.337 4.470 -0.000 0.000 0.812 190 S C 0.423 175.100 174.600 0.128 0.000 0.610 190 S CA -0.424 57.837 58.200 0.101 0.000 1.518 190 S CB -1.109 62.120 63.200 0.048 0.000 1.023 190 S HN 0.605 nan 8.310 nan 0.000 0.891 191 L N 3.277 124.576 121.223 0.125 0.000 2.611 191 L HA 0.170 4.510 4.340 -0.000 0.000 0.229 191 L C 1.479 178.427 176.870 0.130 0.000 1.137 191 L CA 0.196 55.134 54.840 0.165 0.000 0.901 191 L CB -0.159 41.989 42.059 0.148 0.000 1.098 191 L HN 0.643 nan 8.230 nan 0.000 0.456 192 K N 0.193 120.632 120.400 0.066 0.000 2.188 192 K HA -0.075 4.245 4.320 -0.000 0.000 0.246 192 K C 0.660 177.274 176.600 0.024 0.000 1.026 192 K CA 0.329 56.628 56.287 0.020 0.000 0.871 192 K CB 0.482 32.959 32.500 -0.038 0.000 1.042 192 K HN 0.122 nan 8.250 nan 0.000 0.509 193 N N -1.815 116.886 118.700 0.002 0.000 3.078 193 N HA -0.271 4.469 4.740 -0.000 0.000 0.221 193 N C 0.233 175.822 175.510 0.133 0.000 0.163 193 N CA 1.685 54.751 53.050 0.027 0.000 3.866 193 N CB -1.627 36.816 38.487 -0.074 0.000 1.005 193 N HN 0.470 nan 8.380 nan 0.000 0.246 194 V N 3.233 123.297 119.914 0.250 0.000 3.096 194 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 194 V C 1.382 177.576 176.094 0.167 0.000 1.088 194 V CA 0.160 62.617 62.300 0.262 0.000 1.129 194 V CB -0.101 31.968 31.823 0.409 0.000 1.014 194 V HN 0.399 nan 8.190 nan 0.000 0.486 208 S N 5.773 121.438 115.700 -0.058 0.000 2.584 208 S HA 0.338 4.808 4.470 -0.000 0.000 0.270 208 S C 1.182 175.753 174.600 -0.047 0.000 1.346 208 S CA -0.201 57.946 58.200 -0.089 0.000 1.018 208 S CB 1.220 64.310 63.200 -0.184 0.000 0.899 208 S HN 0.688 nan 8.310 nan 0.000 0.542 209 R N 1.280 121.761 120.500 -0.031 0.000 2.096 209 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 209 R C 2.539 178.887 176.300 0.080 0.000 1.127 209 R CA 1.338 57.463 56.100 0.042 0.000 0.968 209 R CB -1.103 29.213 30.300 0.027 0.000 0.861 209 R HN 0.878 nan 8.270 nan 0.000 0.440 210 G N 0.702 109.484 108.800 -0.029 0.000 2.421 210 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 210 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 210 G C 1.546 176.453 174.900 0.011 0.000 1.171 210 G CA 0.782 45.888 45.100 0.010 0.000 0.775 210 G HN 0.406 nan 8.290 nan 0.000 0.543 211 A N 0.275 122.932 122.820 -0.271 0.000 1.902 211 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 211 A C 2.192 179.865 177.584 0.147 0.000 1.181 211 A CA 1.634 53.652 52.037 -0.032 0.000 0.623 211 A CB -0.561 18.384 19.000 -0.091 0.000 0.818 211 A HN 0.392 nan 8.150 nan 0.000 0.443 212 F N 1.146 121.100 119.950 0.007 0.000 2.146 212 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 212 F C 1.798 177.632 175.800 0.057 0.000 1.096 212 F CA 1.938 59.957 58.000 0.033 0.000 1.275 212 F CB -0.130 38.877 39.000 0.011 0.000 1.008 212 F HN 0.234 nan 8.300 nan 0.000 0.480 213 D N 0.428 120.904 120.400 0.126 0.000 2.097 213 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 213 D C 2.532 178.830 176.300 -0.002 0.000 0.989 213 D CA 1.012 55.042 54.000 0.050 0.000 0.827 213 D CB -0.690 40.187 40.800 0.128 0.000 0.966 213 D HN 0.238 nan 8.370 nan 0.000 0.456 214 L N 1.002 122.278 121.223 0.088 0.000 2.012 214 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 214 L C 2.286 179.162 176.870 0.010 0.000 1.073 214 L CA 1.333 56.223 54.840 0.082 0.000 0.748 214 L CB -0.828 41.376 42.059 0.242 0.000 0.891 214 L HN 0.074 nan 8.230 nan 0.000 0.431 215 L N 0.325 121.540 121.223 -0.013 0.000 2.127 215 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 215 L C 2.562 179.351 176.870 -0.135 0.000 1.089 215 L CA 2.294 57.096 54.840 -0.063 0.000 0.757 215 L CB -0.617 41.390 42.059 -0.085 0.000 0.899 215 L HN 0.525 nan 8.230 nan 0.000 0.434 216 S N -3.170 112.394 115.700 -0.227 0.000 2.556 216 S HA 0.108 4.578 4.470 -0.000 0.000 0.216 216 S C 1.147 175.689 174.600 -0.096 0.000 0.970 216 S CA 0.128 58.208 58.200 -0.200 0.000 0.912 216 S CB -0.125 62.877 63.200 -0.331 0.000 0.790 216 S HN 0.436 nan 8.310 nan 0.000 0.504 217 D N 1.482 121.841 120.400 -0.068 0.000 2.525 217 D HA 0.258 4.898 4.640 -0.000 0.000 0.248 217 D C 1.713 177.997 176.300 -0.027 0.000 1.000 217 D CA 0.075 54.055 54.000 -0.033 0.000 0.923 217 D CB -0.320 40.462 40.800 -0.031 0.000 1.101 217 D HN 0.317 nan 8.370 nan 0.000 0.493 218 I N 1.545 122.091 120.570 -0.039 0.000 2.185 218 I HA -0.253 3.917 4.170 -0.000 0.000 0.246 218 I C 2.097 178.212 176.117 -0.002 0.000 1.088 218 I CA 1.743 63.021 61.300 -0.037 0.000 1.347 218 I CB -0.041 37.933 38.000 -0.044 0.000 1.041 218 I HN 0.012 nan 8.210 nan 0.000 0.415 219 G N -0.221 108.579 108.800 -0.000 0.000 2.421 219 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 219 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 219 G C 1.715 176.636 174.900 0.035 0.000 1.171 219 G CA 0.708 45.814 45.100 0.010 0.000 0.775 219 G HN 0.567 nan 8.290 nan 0.000 0.543 220 A N 0.402 123.250 122.820 0.047 0.000 1.930 220 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 220 A C 2.458 180.146 177.584 0.174 0.000 1.175 220 A CA 1.638 53.728 52.037 0.089 0.000 0.627 220 A CB -0.314 18.738 19.000 0.086 0.000 0.815 220 A HN 0.386 nan 8.150 nan 0.000 0.443 221 M N -0.456 119.241 119.600 0.162 0.000 2.086 221 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 221 M C 2.563 179.127 176.300 0.440 0.000 1.067 221 M CA 1.585 57.061 55.300 0.293 0.000 1.116 221 M CB -0.427 32.166 32.600 -0.012 0.000 1.348 221 M HN 0.461 nan 8.290 nan 0.000 0.407 222 A N 0.331 123.283 122.820 0.220 0.000 1.877 222 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 222 A C 2.367 180.032 177.584 0.135 0.000 1.186 222 A CA 1.926 54.073 52.037 0.183 0.000 0.620 222 A CB -1.041 18.009 19.000 0.084 0.000 0.822 222 A HN 0.500 nan 8.150 nan 0.000 0.443 223 A N -0.711 122.151 122.820 0.069 0.000 1.972 223 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 223 A C 2.413 179.963 177.584 -0.056 0.000 1.169 223 A CA 2.027 54.036 52.037 -0.047 0.000 0.635 223 A CB -0.745 18.215 19.000 -0.066 0.000 0.810 223 A HN 0.443 nan 8.150 nan 0.000 0.446 224 S N -0.908 114.866 115.700 0.123 0.000 2.383 224 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 224 S C 2.095 176.813 174.600 0.197 0.000 1.026 224 S CA 1.552 59.866 58.200 0.191 0.000 0.981 224 S CB -0.232 63.103 63.200 0.224 0.000 0.818 224 S HN 0.655 nan 8.310 nan 0.000 0.472 225 R N 0.860 121.440 120.500 0.133 0.000 2.119 225 R HA 0.087 4.427 4.340 -0.000 0.000 0.222 225 R C 1.313 177.811 176.300 0.329 0.000 1.088 225 R CA 1.409 57.562 56.100 0.089 0.000 0.984 225 R CB -0.431 29.997 30.300 0.213 0.000 0.884 225 R HN 0.405 nan 8.270 nan 0.000 0.447 226 G N -0.968 107.969 108.800 0.229 0.000 2.144 226 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 226 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 226 G C 0.226 175.273 174.900 0.245 0.000 0.988 226 G CA 0.094 45.313 45.100 0.198 0.000 0.659 226 G HN 0.591 nan 8.290 nan 0.000 0.522 227 C N -0.904 118.529 119.300 0.221 0.000 2.349 227 C HA 0.921 5.381 4.460 -0.000 0.000 0.361 227 C C 0.706 175.706 174.990 0.017 0.000 1.189 227 C CA -0.916 58.145 59.018 0.071 0.000 2.155 227 C CB 1.791 29.611 27.740 0.134 0.000 2.336 227 C HN 1.041 nan 8.230 nan 0.000 0.540 228 V N 1.891 121.781 119.914 -0.039 0.000 2.495 228 V HA 0.676 4.796 4.120 -0.000 0.000 0.298 228 V C -0.669 175.400 176.094 -0.042 0.000 1.031 228 V CA -0.250 62.029 62.300 -0.035 0.000 0.871 228 V CB 1.818 33.610 31.823 -0.052 0.000 0.988 228 V HN 0.909 nan 8.190 nan 0.000 0.432 229 V N 8.329 128.226 119.914 -0.029 0.000 2.334 229 V HA 0.483 4.603 4.120 -0.000 0.000 0.281 229 V C -0.020 176.046 176.094 -0.046 0.000 1.016 229 V CA -0.338 61.942 62.300 -0.034 0.000 0.832 229 V CB 1.391 33.202 31.823 -0.020 0.000 0.999 229 V HN 0.720 nan 8.190 nan 0.000 0.439 230 I N 4.926 125.450 120.570 -0.076 0.000 2.307 230 I HA 0.624 4.794 4.170 -0.000 0.000 0.287 230 I C 0.488 176.559 176.117 -0.077 0.000 1.054 230 I CA -0.107 61.132 61.300 -0.101 0.000 1.218 230 I CB 1.136 39.027 38.000 -0.182 0.000 1.398 230 I HN 0.638 nan 8.210 nan 0.000 0.475 231 A N 4.888 127.687 122.820 -0.034 0.000 2.318 231 A HA 0.697 5.017 4.320 -0.000 0.000 0.324 231 A C 0.119 177.709 177.584 0.010 0.000 1.170 231 A CA -0.547 51.495 52.037 0.009 0.000 0.810 231 A CB 1.023 20.057 19.000 0.057 0.000 1.198 231 A HN 0.676 nan 8.150 nan 0.000 0.484 232 S N 1.516 117.228 115.700 0.021 0.000 2.562 232 S HA 0.660 5.130 4.470 -0.000 0.000 0.275 232 S C -0.619 174.017 174.600 0.060 0.000 1.281 232 S CA -0.464 57.755 58.200 0.032 0.000 1.045 232 S CB 1.135 64.354 63.200 0.031 0.000 0.962 232 S HN 1.444 nan 8.310 nan 0.000 0.503 233 L N 2.410 123.673 121.223 0.066 0.000 2.541 233 L HA 0.556 4.896 4.340 -0.000 0.000 0.266 233 L C -1.668 175.242 176.870 0.066 0.000 0.966 233 L CA -0.448 54.431 54.840 0.066 0.000 0.871 233 L CB 1.355 43.453 42.059 0.066 0.000 1.232 233 L HN 0.764 nan 8.230 nan 0.000 0.408 234 N N 6.380 125.112 118.700 0.054 0.000 2.444 234 N HA 0.476 5.216 4.740 -0.000 0.000 0.271 234 N C -2.180 173.352 175.510 0.036 0.000 1.069 234 N CA -1.187 51.892 53.050 0.048 0.000 0.965 234 N CB 1.164 39.673 38.487 0.037 0.000 1.092 234 N HN 0.442 nan 8.380 nan 0.000 0.476 235 P HA 0.014 nan 4.420 nan 0.000 0.261 235 P C 0.164 177.474 177.300 0.016 0.000 1.650 235 P CA 0.050 63.165 63.100 0.025 0.000 0.846 235 P CB -0.174 31.540 31.700 0.022 0.000 1.758 236 T N -0.006 114.556 114.554 0.015 0.000 2.217 236 T HA -0.211 4.139 4.350 -0.000 0.000 0.206 236 T C 1.015 175.717 174.700 0.004 0.000 1.634 236 T CA 1.462 63.566 62.100 0.006 0.000 1.183 236 T CB -1.052 67.817 68.868 0.000 0.000 0.861 236 T HN 0.364 nan 8.240 nan 0.000 0.392 237 S N 1.628 117.330 115.700 0.003 0.000 2.593 237 S HA -0.044 4.426 4.470 -0.000 0.000 0.300 237 S C 0.626 175.229 174.600 0.004 0.000 1.267 237 S CA -0.073 58.129 58.200 0.002 0.000 1.065 237 S CB -0.372 62.830 63.200 0.003 0.000 0.807 237 S HN 0.449 nan 8.310 nan 0.000 0.499 238 N N 3.108 121.809 118.700 0.002 0.000 2.378 238 N HA 0.047 4.787 4.740 -0.000 0.000 0.243 238 N C -1.018 174.494 175.510 0.003 0.000 1.137 238 N CA -0.167 52.884 53.050 0.002 0.000 0.862 238 N CB 0.199 38.686 38.487 -0.000 0.000 1.116 238 N HN 0.608 nan 8.380 nan 0.000 0.499 239 D N 1.487 121.890 120.400 0.005 0.000 2.365 239 D HA -0.030 4.610 4.640 -0.000 0.000 0.237 239 D C 1.220 177.525 176.300 0.008 0.000 1.190 239 D CA -0.498 53.505 54.000 0.005 0.000 0.867 239 D CB 0.575 41.378 40.800 0.005 0.000 1.050 239 D HN 0.217 nan 8.370 nan 0.000 0.491 240 D N 3.675 124.079 120.400 0.007 0.000 2.369 240 D HA -0.307 4.333 4.640 -0.000 0.000 0.213 240 D C 1.194 177.501 176.300 0.012 0.000 0.982 240 D CA 0.930 54.935 54.000 0.009 0.000 0.931 240 D CB 0.023 40.827 40.800 0.007 0.000 0.889 240 D HN 0.680 nan 8.370 nan 0.000 0.487 241 K N 1.210 121.617 120.400 0.012 0.000 2.262 241 K HA -0.017 4.303 4.320 -0.000 0.000 0.200 241 K C 2.433 179.047 176.600 0.023 0.000 1.049 241 K CA 0.801 57.097 56.287 0.016 0.000 0.979 241 K CB -0.317 32.190 32.500 0.012 0.000 0.773 241 K HN 0.408 nan 8.250 nan 0.000 0.474 242 I N -2.432 118.152 120.570 0.022 0.000 4.035 242 I HA 0.111 4.281 4.170 -0.000 0.000 0.321 242 I C 1.376 177.510 176.117 0.029 0.000 1.289 242 I CA -0.261 61.056 61.300 0.029 0.000 1.236 242 I CB 0.512 38.529 38.000 0.028 0.000 1.076 242 I HN -0.193 nan 8.210 nan 0.000 0.418 243 V N 1.696 121.623 119.914 0.022 0.000 2.626 243 V HA -0.164 3.956 4.120 -0.000 0.000 0.252 243 V C 2.493 178.601 176.094 0.022 0.000 1.067 243 V CA 2.033 64.345 62.300 0.020 0.000 1.081 243 V CB -0.692 31.139 31.823 0.014 0.000 0.686 243 V HN 0.427 nan 8.190 nan 0.000 0.468 244 E N -0.072 120.142 120.200 0.024 0.000 2.299 244 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 244 E C 1.742 178.363 176.600 0.035 0.000 0.998 244 E CA 0.301 56.717 56.400 0.026 0.000 0.851 244 E CB -0.073 29.642 29.700 0.025 0.000 0.795 244 E HN 0.436 nan 8.360 nan 0.000 0.492 245 L N -0.572 120.676 121.223 0.041 0.000 2.313 245 L HA 0.026 4.366 4.340 -0.000 0.000 0.214 245 L C 1.668 178.567 176.870 0.049 0.000 1.119 245 L CA 1.049 55.922 54.840 0.054 0.000 0.809 245 L CB -0.046 42.051 42.059 0.064 0.000 0.933 245 L HN 0.024 nan 8.230 nan 0.000 0.449 246 V N -0.555 119.384 119.914 0.041 0.000 2.446 246 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 246 V C 2.393 178.506 176.094 0.032 0.000 1.039 246 V CA 1.476 63.799 62.300 0.038 0.000 1.045 246 V CB -0.514 31.330 31.823 0.035 0.000 0.681 246 V HN 0.394 nan 8.190 nan 0.000 0.459 247 K N -0.053 120.363 120.400 0.028 0.000 2.288 247 K HA -0.166 4.154 4.320 -0.000 0.000 0.201 247 K C 2.074 178.687 176.600 0.022 0.000 1.048 247 K CA 1.171 57.471 56.287 0.022 0.000 0.956 247 K CB 0.050 32.561 32.500 0.018 0.000 0.746 247 K HN 0.369 nan 8.250 nan 0.000 0.461 248 E N 1.381 121.598 120.200 0.028 0.000 2.060 248 E HA -0.036 4.314 4.350 -0.000 0.000 0.189 248 E C 1.828 178.441 176.600 0.022 0.000 0.974 248 E CA 1.241 57.658 56.400 0.028 0.000 0.808 248 E CB -0.140 29.585 29.700 0.041 0.000 0.768 248 E HN 0.189 nan 8.360 nan 0.000 0.453 249 A N 0.148 122.983 122.820 0.026 0.000 1.883 249 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 249 A C 2.438 180.030 177.584 0.014 0.000 1.186 249 A CA 2.168 54.215 52.037 0.018 0.000 0.624 249 A CB -0.865 18.153 19.000 0.030 0.000 0.822 249 A HN 0.308 nan 8.150 nan 0.000 0.444 250 S N -1.005 114.706 115.700 0.019 0.000 2.368 250 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 250 S C 2.088 176.692 174.600 0.006 0.000 1.029 250 S CA 1.284 59.493 58.200 0.016 0.000 0.988 250 S CB -0.308 62.904 63.200 0.021 0.000 0.838 250 S HN 0.660 nan 8.310 nan 0.000 0.462 251 R N 0.964 121.468 120.500 0.007 0.000 2.057 251 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 251 R C 1.723 178.022 176.300 -0.002 0.000 1.136 251 R CA 1.713 57.814 56.100 0.002 0.000 0.952 251 R CB -0.191 30.113 30.300 0.006 0.000 0.848 251 R HN 0.294 nan 8.270 nan 0.000 0.430 252 S N 0.094 115.795 115.700 0.001 0.000 2.502 252 S HA 0.168 4.638 4.470 -0.000 0.000 0.215 252 S C 0.753 175.346 174.600 -0.011 0.000 1.009 252 S CA -0.228 57.971 58.200 -0.003 0.000 0.908 252 S CB 0.451 63.654 63.200 0.004 0.000 0.801 252 S HN 0.372 nan 8.310 nan 0.000 0.505 253 N N 1.395 120.087 118.700 -0.013 0.000 2.236 253 N HA 0.220 4.960 4.740 -0.000 0.000 0.196 253 N C -0.521 174.980 175.510 -0.015 0.000 1.114 253 N CA 0.145 53.182 53.050 -0.022 0.000 0.859 253 N CB 0.726 39.193 38.487 -0.033 0.000 0.982 253 N HN 0.127 nan 8.380 nan 0.000 0.493 254 S N -0.527 115.165 115.700 -0.012 0.000 2.501 254 S HA 0.307 4.777 4.470 -0.000 0.000 0.301 254 S C 1.081 175.666 174.600 -0.024 0.000 1.096 254 S CA -0.540 57.652 58.200 -0.013 0.000 1.063 254 S CB 2.428 65.624 63.200 -0.007 0.000 1.042 254 S HN 0.050 nan 8.310 nan 0.000 0.494 255 T N 1.761 116.298 114.554 -0.028 0.000 2.937 255 T HA 0.126 4.476 4.350 -0.000 0.000 0.260 255 T C 0.479 175.145 174.700 -0.056 0.000 1.051 255 T CA 0.674 62.746 62.100 -0.047 0.000 1.141 255 T CB 0.113 68.953 68.868 -0.047 0.000 0.879 255 T HN 0.490 nan 8.240 nan 0.000 0.459 256 S N -0.140 115.539 115.700 -0.034 0.000 2.588 256 S HA 0.703 5.173 4.470 -0.000 0.000 0.275 256 S C -1.494 173.096 174.600 -0.016 0.000 1.130 256 S CA -0.772 57.410 58.200 -0.031 0.000 0.855 256 S CB 2.275 65.472 63.200 -0.004 0.000 1.116 256 S HN 0.211 nan 8.310 nan 0.000 0.472 257 L N 2.154 123.366 121.223 -0.018 0.000 2.386 257 L HA 0.741 5.081 4.340 -0.000 0.000 0.271 257 L C -1.675 175.200 176.870 0.009 0.000 0.993 257 L CA -0.717 54.123 54.840 -0.000 0.000 0.819 257 L CB 1.787 43.845 42.059 -0.002 0.000 1.294 257 L HN 0.468 nan 8.230 nan 0.000 0.414 258 V N 5.579 125.518 119.914 0.041 0.000 2.409 258 V HA 0.448 4.568 4.120 -0.000 0.000 0.290 258 V C -0.213 176.011 176.094 0.217 0.000 1.017 258 V CA -0.445 61.907 62.300 0.088 0.000 0.841 258 V CB 1.616 33.447 31.823 0.014 0.000 1.003 258 V HN 0.584 nan 8.190 nan 0.000 0.426 259 I N 2.295 123.006 120.570 0.236 0.000 2.569 259 I HA 0.833 5.003 4.170 -0.000 0.000 0.296 259 I C 0.383 176.569 176.117 0.115 0.000 1.028 259 I CA -0.513 60.912 61.300 0.208 0.000 1.082 259 I CB 2.451 40.490 38.000 0.064 0.000 1.264 259 I HN 0.556 nan 8.210 nan 0.000 0.429 260 S N 3.169 118.742 115.700 -0.212 0.000 2.593 260 S HA 0.543 5.013 4.470 -0.000 0.000 0.269 260 S C 0.327 174.693 174.600 -0.390 0.000 1.334 260 S CA 0.032 57.765 58.200 -0.778 0.000 1.015 260 S CB 1.138 63.709 63.200 -1.049 0.000 0.912 260 S HN 0.917 nan 8.310 nan 0.000 0.541 261 T N -1.961 112.355 114.554 -0.398 0.000 2.804 261 T HA 0.464 4.814 4.350 -0.000 0.000 0.272 261 T C 0.079 174.661 174.700 -0.196 0.000 0.986 261 T CA -0.259 61.711 62.100 -0.218 0.000 0.999 261 T CB 0.646 69.422 68.868 -0.152 0.000 1.307 261 T HN 0.581 nan 8.240 nan 0.000 0.586 262 D N -0.464 119.862 120.400 -0.124 0.000 2.349 262 D HA 0.114 4.754 4.640 -0.000 0.000 0.224 262 D C 0.370 176.619 176.300 -0.086 0.000 1.029 262 D CA -0.065 53.878 54.000 -0.096 0.000 0.879 262 D CB -0.476 40.286 40.800 -0.064 0.000 0.906 262 D HN 0.305 nan 8.370 nan 0.000 0.528 263 V N 1.706 121.562 119.914 -0.097 0.000 2.394 263 V HA 0.106 4.226 4.120 -0.000 0.000 0.282 263 V C 0.045 176.083 176.094 -0.093 0.000 1.031 263 V CA -1.012 61.246 62.300 -0.069 0.000 0.881 263 V CB 1.474 33.271 31.823 -0.044 0.000 0.982 263 V HN 0.015 nan 8.190 nan 0.000 0.451 264 D N 3.980 124.347 120.400 -0.055 0.000 2.493 264 D HA 0.245 4.885 4.640 -0.000 0.000 0.240 264 D C 1.275 177.564 176.300 -0.019 0.000 1.142 264 D CA 1.711 55.687 54.000 -0.040 0.000 0.872 264 D CB 1.202 42.009 40.800 0.012 0.000 1.173 264 D HN 0.995 nan 8.370 nan 0.000 0.467 265 G N 2.695 111.478 108.800 -0.028 0.000 2.205 265 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.261 265 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.261 265 G C 0.381 175.323 174.900 0.070 0.000 0.980 265 G CA 0.470 45.602 45.100 0.052 0.000 0.632 265 G HN 0.598 nan 8.290 nan 0.000 0.533 266 E N -0.321 119.826 120.200 -0.088 0.000 2.216 266 E HA 0.556 4.906 4.350 -0.000 0.000 0.279 266 E C -0.608 175.861 176.600 -0.219 0.000 0.997 266 E CA -1.043 55.337 56.400 -0.034 0.000 0.817 266 E CB 0.641 30.319 29.700 -0.037 0.000 1.096 266 E HN 0.292 nan 8.360 nan 0.000 0.393 267 W N 1.840 123.122 121.300 -0.031 0.000 2.950 267 W HA 0.348 5.008 4.660 -0.000 0.000 0.340 267 W C -0.548 175.933 176.519 -0.064 0.000 1.139 267 W CA -0.641 56.678 57.345 -0.043 0.000 1.188 267 W CB 1.583 31.015 29.460 -0.046 0.000 1.426 267 W HN 0.408 nan 8.180 nan 0.000 0.531 268 Q N 1.202 121.093 119.800 0.152 0.000 2.333 268 Q HA 0.644 4.984 4.340 -0.000 0.000 0.267 268 Q C -1.400 174.576 176.000 -0.039 0.000 1.012 268 Q CA -0.592 55.217 55.803 0.010 0.000 0.824 268 Q CB 1.941 30.672 28.738 -0.012 0.000 1.290 268 Q HN 0.380 nan 8.270 nan 0.000 0.449 269 V N 5.160 124.939 119.914 -0.226 0.000 2.370 269 V HA 0.386 4.506 4.120 -0.000 0.000 0.283 269 V C -0.699 175.252 176.094 -0.239 0.000 1.023 269 V CA -0.754 61.377 62.300 -0.281 0.000 0.857 269 V CB 1.320 32.782 31.823 -0.601 0.000 0.985 269 V HN 0.646 nan 8.190 nan 0.000 0.443 270 L N 4.779 125.928 121.223 -0.124 0.000 2.319 270 L HA 0.622 4.962 4.340 -0.000 0.000 0.281 270 L C 0.121 176.935 176.870 -0.093 0.000 1.005 270 L CA 0.114 54.896 54.840 -0.096 0.000 0.828 270 L CB 1.462 43.485 42.059 -0.061 0.000 1.227 270 L HN 0.798 nan 8.230 nan 0.000 0.415 271 T N 2.918 117.402 114.554 -0.116 0.000 2.861 271 T HA 0.554 4.904 4.350 -0.000 0.000 0.287 271 T C -0.152 174.418 174.700 -0.217 0.000 1.003 271 T CA -0.779 61.232 62.100 -0.150 0.000 0.977 271 T CB 1.450 70.227 68.868 -0.152 0.000 0.996 271 T HN 0.574 nan 8.240 nan 0.000 0.448 272 R N 3.203 123.576 120.500 -0.211 0.000 2.216 272 R HA 0.297 4.637 4.340 -0.000 0.000 0.332 272 R C 1.540 177.611 176.300 -0.382 0.000 1.056 272 R CA -0.099 55.864 56.100 -0.228 0.000 0.901 272 R CB 0.689 30.902 30.300 -0.145 0.000 1.039 272 R HN 0.911 nan 8.270 nan 0.000 0.456 273 T N -0.813 113.441 114.554 -0.501 0.000 3.113 273 T HA 0.206 4.556 4.350 -0.000 0.000 0.256 273 T C 0.898 175.340 174.700 -0.431 0.000 1.131 273 T CA 0.290 61.907 62.100 -0.805 0.000 1.074 273 T CB 0.343 68.663 68.868 -0.912 0.000 0.944 273 T HN 0.704 nan 8.240 nan 0.000 0.516 274 G N 0.408 109.060 108.800 -0.246 0.000 2.336 274 G HA2 0.242 4.202 3.960 -0.000 0.000 0.300 274 G HA3 0.242 4.202 3.960 -0.000 0.000 0.300 274 G C -1.682 173.172 174.900 -0.076 0.000 1.375 274 G CA -0.986 44.031 45.100 -0.138 0.000 0.885 274 G HN 0.289 nan 8.290 nan 0.000 0.599 275 E N 0.152 120.326 120.200 -0.043 0.000 2.491 275 E HA 0.371 4.721 4.350 -0.000 0.000 0.250 275 E C 1.490 178.094 176.600 0.006 0.000 1.061 275 E CA 1.339 57.734 56.400 -0.009 0.000 0.942 275 E CB -0.271 29.435 29.700 0.009 0.000 0.957 275 E HN 2.194 nan 8.360 nan 0.000 0.480 276 G N 3.593 112.404 108.800 0.017 0.000 2.189 276 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 276 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 276 G C 0.022 174.939 174.900 0.029 0.000 0.975 276 G CA 0.433 45.555 45.100 0.037 0.000 0.644 276 G HN 0.425 nan 8.290 nan 0.000 0.537 277 L N 0.128 121.355 121.223 0.007 0.000 2.469 277 L HA 0.518 4.858 4.340 -0.000 0.000 0.253 277 L C 1.192 178.059 176.870 -0.005 0.000 1.143 277 L CA -0.496 54.356 54.840 0.020 0.000 0.804 277 L CB 0.264 42.327 42.059 0.007 0.000 1.214 277 L HN 0.344 nan 8.230 nan 0.000 0.476 278 Q N 0.333 120.141 119.800 0.014 0.000 2.373 278 Q HA 0.231 4.571 4.340 -0.000 0.000 0.255 278 Q C -0.262 175.701 176.000 -0.063 0.000 0.980 278 Q CA -0.100 55.701 55.803 -0.005 0.000 0.882 278 Q CB 0.716 29.474 28.738 0.034 0.000 1.249 278 Q HN 0.279 nan 8.270 nan 0.000 0.438 279 R N 2.947 123.413 120.500 -0.057 0.000 2.221 279 R HA 0.318 4.658 4.340 -0.000 0.000 0.327 279 R C -0.958 175.302 176.300 -0.067 0.000 1.033 279 R CA -0.219 55.829 56.100 -0.086 0.000 0.887 279 R CB 0.306 30.568 30.300 -0.064 0.000 1.057 279 R HN 0.550 nan 8.270 nan 0.000 0.455 280 L N 2.265 123.432 121.223 -0.094 0.000 2.387 280 L HA 0.529 4.869 4.340 -0.000 0.000 0.266 280 L C 0.343 177.189 176.870 -0.039 0.000 1.059 280 L CA -0.712 54.104 54.840 -0.040 0.000 0.801 280 L CB 1.900 43.948 42.059 -0.018 0.000 1.223 280 L HN 0.624 nan 8.230 nan 0.000 0.456 281 T N 0.370 114.921 114.554 -0.005 0.000 2.933 281 T HA 0.527 4.877 4.350 -0.000 0.000 0.305 281 T C -1.312 173.394 174.700 0.010 0.000 1.092 281 T CA -0.500 61.575 62.100 -0.041 0.000 1.008 281 T CB 0.930 69.774 68.868 -0.039 0.000 1.102 281 T HN 0.866 nan 8.240 nan 0.000 0.469 282 H N 0.599 119.594 119.070 -0.125 0.000 2.990 282 H HA 0.620 5.176 4.556 -0.000 0.000 0.336 282 H C -1.510 173.759 175.328 -0.099 0.000 1.306 282 H CA -0.747 55.203 56.048 -0.164 0.000 1.118 282 H CB 1.321 30.789 29.762 -0.489 0.000 1.856 282 H HN 0.536 nan 8.280 nan 0.000 0.538 283 T N 1.696 116.291 114.554 0.068 0.000 2.918 283 T HA 0.484 4.834 4.350 -0.000 0.000 0.286 283 T C -0.541 174.268 174.700 0.182 0.000 1.026 283 T CA -0.656 61.486 62.100 0.069 0.000 1.031 283 T CB 1.274 70.192 68.868 0.083 0.000 1.046 283 T HN 0.254 nan 8.240 nan 0.000 0.479 284 L N 2.766 124.092 121.223 0.171 0.000 2.386 284 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 284 L C -0.592 176.388 176.870 0.184 0.000 0.993 284 L CA -0.586 54.380 54.840 0.209 0.000 0.819 284 L CB 2.085 44.264 42.059 0.200 0.000 1.294 284 L HN 0.487 nan 8.230 nan 0.000 0.414 285 Q N 1.765 121.646 119.800 0.136 0.000 2.309 285 Q HA 0.808 5.148 4.340 -0.000 0.000 0.264 285 Q C -0.360 175.531 176.000 -0.182 0.000 1.008 285 Q CA -0.504 55.344 55.803 0.075 0.000 0.853 285 Q CB 2.353 31.200 28.738 0.181 0.000 1.314 285 Q HN 0.753 nan 8.270 nan 0.000 0.448 286 T N -2.158 112.258 114.554 -0.231 0.000 2.864 286 T HA 0.865 5.215 4.350 -0.000 0.000 0.299 286 T C -0.582 173.918 174.700 -0.332 0.000 1.166 286 T CA -0.740 61.094 62.100 -0.444 0.000 1.007 286 T CB 1.755 70.502 68.868 -0.201 0.000 1.219 286 T HN 0.596 nan 8.240 nan 0.000 0.506 287 S N 0.046 115.564 115.700 -0.304 0.000 2.550 287 S HA 0.643 5.113 4.470 -0.000 0.000 0.270 287 S C -1.828 172.698 174.600 -0.124 0.000 1.145 287 S CA -1.023 57.131 58.200 -0.076 0.000 0.852 287 S CB 0.736 64.055 63.200 0.198 0.000 1.119 287 S HN 0.722 nan 8.310 nan 0.000 0.465 288 Y N 0.941 121.286 120.300 0.075 0.000 2.310 288 Y HA 0.677 5.227 4.550 -0.000 0.000 0.326 288 Y C 1.282 177.213 175.900 0.051 0.000 1.151 288 Y CA 0.729 58.864 58.100 0.058 0.000 1.195 288 Y CB 1.451 39.942 38.460 0.051 0.000 1.210 288 Y HN 1.096 nan 8.280 nan 0.000 0.483 289 G N 0.875 109.809 108.800 0.223 0.000 3.134 289 G HA2 0.249 4.209 3.960 -0.000 0.000 0.158 289 G HA3 0.249 4.209 3.960 -0.000 0.000 0.158 289 G C -0.978 173.967 174.900 0.075 0.000 1.334 289 G CA -0.633 44.539 45.100 0.120 0.000 1.001 289 G HN 0.544 nan 8.290 nan 0.000 0.600 290 E N -0.483 119.717 120.200 0.001 0.000 2.313 290 E HA 0.271 4.621 4.350 -0.000 0.000 0.272 290 E C -0.233 176.322 176.600 -0.075 0.000 1.038 290 E CA -0.482 55.832 56.400 -0.143 0.000 0.863 290 E CB 0.201 29.729 29.700 -0.287 0.000 1.060 290 E HN 0.544 nan 8.360 nan 0.000 0.402 291 H N 2.036 121.122 119.070 0.027 0.000 2.820 291 H HA -0.168 4.388 4.556 -0.000 0.000 0.295 291 H C 0.050 175.393 175.328 0.026 0.000 1.187 291 H CA 0.888 56.945 56.048 0.014 0.000 1.144 291 H CB -2.049 27.721 29.762 0.013 0.000 1.354 291 H HN 0.577 nan 8.280 nan 0.000 0.395 292 S N -2.777 112.990 115.700 0.111 0.000 3.476 292 S HA -0.174 4.296 4.470 -0.000 0.000 0.309 292 S C 0.736 175.521 174.600 0.308 0.000 1.222 292 S CA 0.669 58.948 58.200 0.132 0.000 0.922 292 S CB -1.291 61.919 63.200 0.017 0.000 1.023 292 S HN 0.375 nan 8.310 nan 0.000 0.591 293 V N 2.585 122.642 119.914 0.239 0.000 2.508 293 V HA 0.265 4.385 4.120 -0.000 0.000 0.281 293 V C 0.595 176.793 176.094 0.173 0.000 1.041 293 V CA -0.118 62.287 62.300 0.175 0.000 1.016 293 V CB 1.237 33.132 31.823 0.120 0.000 0.984 293 V HN 0.476 nan 8.190 nan 0.000 0.478 294 L N 5.353 126.619 121.223 0.070 0.000 2.343 294 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 294 L C 0.042 176.855 176.870 -0.095 0.000 1.056 294 L CA 0.305 55.072 54.840 -0.122 0.000 0.804 294 L CB 1.922 43.829 42.059 -0.254 0.000 1.203 294 L HN 0.686 nan 8.230 nan 0.000 0.440 295 T N 5.420 119.905 114.554 -0.116 0.000 2.861 295 T HA 0.538 4.888 4.350 -0.000 0.000 0.287 295 T C -0.058 174.569 174.700 -0.122 0.000 1.003 295 T CA -0.309 61.764 62.100 -0.044 0.000 0.977 295 T CB 1.543 70.456 68.868 0.076 0.000 0.996 295 T HN 0.384 nan 8.240 nan 0.000 0.448 296 I N 4.283 124.837 120.570 -0.027 0.000 2.304 296 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 296 I C 0.324 176.544 176.117 0.172 0.000 1.018 296 I CA -0.937 60.363 61.300 0.000 0.000 1.260 296 I CB 0.552 38.623 38.000 0.118 0.000 1.390 296 I HN 0.546 nan 8.210 nan 0.000 0.475 297 H N 3.912 123.056 119.070 0.123 0.000 2.771 297 H HA 0.259 4.815 4.556 -0.000 0.000 0.364 297 H C 0.271 175.631 175.328 0.053 0.000 1.133 297 H CA -0.389 55.709 56.048 0.082 0.000 1.423 297 H CB 0.700 30.499 29.762 0.062 0.000 1.425 297 H HN 0.545 nan 8.280 nan 0.000 0.606 298 T N -1.302 113.316 114.554 0.106 0.000 2.881 298 T HA 0.414 4.764 4.350 -0.000 0.000 0.291 298 T C 0.318 174.996 174.700 -0.037 0.000 0.990 298 T CA -0.854 61.211 62.100 -0.058 0.000 0.976 298 T CB 1.011 69.713 68.868 -0.277 0.000 0.970 298 T HN 0.653 nan 8.240 nan 0.000 0.438 307 A N 1.542 124.382 122.820 0.034 0.000 2.351 307 A HA 0.671 4.991 4.320 -0.000 0.000 0.257 307 A C -0.007 177.583 177.584 0.010 0.000 1.087 307 A CA 0.255 52.304 52.037 0.019 0.000 0.798 307 A CB 0.584 19.597 19.000 0.022 0.000 1.033 307 A HN 1.025 nan 8.150 nan 0.000 0.488 308 S N 1.364 117.064 115.700 -0.001 0.000 2.707 308 S HA 0.621 5.091 4.470 -0.000 0.000 0.303 308 S C 0.250 174.847 174.600 -0.005 0.000 1.132 308 S CA -0.091 58.106 58.200 -0.004 0.000 1.046 308 S CB 0.867 64.060 63.200 -0.011 0.000 1.004 308 S HN 1.600 nan 8.310 nan 0.000 0.483 309 G N 1.823 110.623 108.800 -0.001 0.000 2.720 309 G HA2 0.136 4.096 3.960 -0.000 0.000 0.237 309 G HA3 0.136 4.096 3.960 -0.000 0.000 0.237 309 G C 0.576 175.474 174.900 -0.004 0.000 1.239 309 G CA -0.495 44.604 45.100 -0.001 0.000 0.847 309 G HN 0.876 nan 8.290 nan 0.000 0.593 310 K N 0.417 120.816 120.400 -0.003 0.000 2.283 310 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 310 K C 2.582 179.181 176.600 -0.002 0.000 1.048 310 K CA 1.244 57.529 56.287 -0.003 0.000 0.948 310 K CB -0.163 32.337 32.500 -0.001 0.000 0.742 310 K HN 0.481 nan 8.250 nan 0.000 0.458 311 A N 1.121 123.940 122.820 -0.001 0.000 1.872 311 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 311 A C 1.943 179.525 177.584 -0.003 0.000 1.187 311 A CA 1.067 53.104 52.037 -0.001 0.000 0.614 311 A CB -0.414 18.586 19.000 0.000 0.000 0.826 311 A HN 0.287 nan 8.150 nan 0.000 0.442 312 I N -0.558 120.010 120.570 -0.003 0.000 2.454 312 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 312 I C 2.685 178.797 176.117 -0.008 0.000 1.156 312 I CA 1.094 62.391 61.300 -0.005 0.000 1.433 312 I CB -0.335 37.662 38.000 -0.005 0.000 1.082 312 I HN 0.365 nan 8.210 nan 0.000 0.432 313 Q N 0.958 120.753 119.800 -0.008 0.000 2.050 313 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 313 Q C 2.184 178.179 176.000 -0.007 0.000 0.980 313 Q CA 2.105 57.902 55.803 -0.010 0.000 0.840 313 Q CB -0.247 28.484 28.738 -0.011 0.000 0.898 313 Q HN 0.415 nan 8.270 nan 0.000 0.424 314 T N 0.424 114.975 114.554 -0.004 0.000 2.995 314 T HA -0.021 4.329 4.350 -0.000 0.000 0.269 314 T C 1.856 176.554 174.700 -0.004 0.000 1.091 314 T CA 0.771 62.869 62.100 -0.002 0.000 1.128 314 T CB 0.048 68.916 68.868 -0.000 0.000 0.891 314 T HN 0.050 nan 8.240 nan 0.000 0.492 315 V N 0.934 120.845 119.914 -0.005 0.000 2.626 315 V HA -0.068 4.052 4.120 -0.000 0.000 0.252 315 V C 2.197 178.285 176.094 -0.009 0.000 1.067 315 V CA 1.069 63.365 62.300 -0.007 0.000 1.081 315 V CB -0.437 31.382 31.823 -0.007 0.000 0.686 315 V HN 0.381 nan 8.190 nan 0.000 0.468 316 I N -0.654 119.910 120.570 -0.010 0.000 2.500 316 I HA -0.066 4.104 4.170 -0.000 0.000 0.252 316 I C 2.345 178.457 176.117 -0.009 0.000 1.142 316 I CA 1.238 62.530 61.300 -0.012 0.000 1.451 316 I CB -0.380 37.612 38.000 -0.012 0.000 1.093 316 I HN 0.103 nan 8.210 nan 0.000 0.430 317 K N 0.877 121.274 120.400 -0.005 0.000 2.057 317 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 317 K C 1.545 178.145 176.600 -0.001 0.000 1.050 317 K CA 1.399 57.686 56.287 -0.000 0.000 0.935 317 K CB -0.885 31.616 32.500 0.002 0.000 0.715 317 K HN 0.492 nan 8.250 nan 0.000 0.439 318 N N 0.949 119.647 118.700 -0.003 0.000 2.609 318 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 318 N C 0.745 176.250 175.510 -0.008 0.000 1.157 318 N CA 0.970 54.018 53.050 -0.004 0.000 0.918 318 N CB -0.225 38.260 38.487 -0.004 0.000 0.978 318 N HN 0.094 nan 8.380 nan 0.000 0.448 319 D N 0.861 121.255 120.400 -0.011 0.000 2.144 319 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 319 D C 1.481 177.772 176.300 -0.015 0.000 0.978 319 D CA 1.014 55.003 54.000 -0.019 0.000 0.833 319 D CB -0.057 40.727 40.800 -0.026 0.000 0.961 319 D HN 0.491 nan 8.370 nan 0.000 0.470 320 E N 0.117 120.314 120.200 -0.006 0.000 2.152 320 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 320 E C 1.114 177.715 176.600 0.002 0.000 0.983 320 E CA -0.063 56.338 56.400 0.001 0.000 0.818 320 E CB 0.277 29.983 29.700 0.010 0.000 0.758 320 E HN 0.272 nan 8.360 nan 0.000 0.467 321 L N 0.000 121.223 121.223 0.001 0.000 2.949 321 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 321 L CA 0.000 54.841 54.840 0.001 0.000 0.813 321 L CB 0.000 42.059 42.059 0.001 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502