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 1sva_1_4 DATA FIRST_RESID 13 DATA SEQUENCE APKKPKEPVQ VPKLVIKGGI EVLGVKTGVD SFTEVECFLN PQMGNPDEHQ DATA SEQUENCE KGLSKSLAAE KQFTDDSPDK EQLPCYSVAR IPLPNINEDL TCGNILMWEA DATA SEQUENCE VTVKTEVIGV TAMLNLHSGT QKTHENGAGK PIQGSNFHFF AVGGEPLELQ DATA SEQUENCE GVLANYRTKY PAQTVTPKNA TVDSQQMNTD HKAVLDKDNA YPVECWVPDP DATA SEQUENCE SKNENTRYFG TYTGGENVPP VLHITNTATT VLLDEQGVGP LCKADSLYVS DATA SEQUENCE AVDICGLFTN TSGTQQWKGL PRYFKITLRK RSVKNPYPIS FLLSDLINRR DATA SEQUENCE TQRVDGQPMI GMSSQVEEVR VYEDTEELPG D 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.584 177.584 0.000 0.000 1.274 13 A CA 0.000 52.037 52.037 0.000 0.000 0.836 13 A CB 0.000 19.000 19.000 0.000 0.000 0.831 14 P HA -0.113 nan 4.420 nan 0.000 0.056 14 P C -0.726 176.574 177.300 0.001 0.000 0.542 14 P CA 1.345 64.446 63.100 0.001 0.000 1.074 14 P CB -0.397 31.303 31.700 0.001 0.000 1.758 15 K N 2.391 122.791 120.400 0.001 0.000 2.954 15 K HA 0.154 4.474 4.320 0.000 0.000 0.171 15 K C -0.101 176.500 176.600 0.001 0.000 1.079 15 K CA -0.406 55.882 56.287 0.001 0.000 0.908 15 K CB 0.860 33.360 32.500 0.001 0.000 1.142 15 K HN 0.208 nan 8.250 nan 0.000 0.613 16 K N 2.821 123.222 120.400 0.001 0.000 2.291 16 K HA 0.171 4.491 4.320 0.000 0.000 0.242 16 K C -2.252 174.349 176.600 0.002 0.000 1.098 16 K CA -1.555 54.733 56.287 0.001 0.000 1.036 16 K CB 0.480 32.981 32.500 0.002 0.000 1.655 16 K HN 0.192 nan 8.250 nan 0.000 0.432 17 P HA -0.045 nan 4.420 nan 0.000 0.260 17 P C -0.765 176.537 177.300 0.003 0.000 1.207 17 P CA 0.052 63.153 63.100 0.002 0.000 0.780 17 P CB 0.441 32.142 31.700 0.002 0.000 0.789 18 K N 2.741 123.143 120.400 0.003 0.000 2.485 18 K HA 0.023 4.343 4.320 0.000 0.000 0.277 18 K C 0.446 177.048 176.600 0.004 0.000 0.990 18 K CA -0.054 56.235 56.287 0.003 0.000 0.994 18 K CB 0.336 32.838 32.500 0.004 0.000 0.906 18 K HN 0.453 nan 8.250 nan 0.000 0.488 19 E N 3.287 123.490 120.200 0.004 0.000 2.585 19 E HA -0.028 4.322 4.350 0.000 0.000 0.252 19 E C -2.098 174.506 176.600 0.006 0.000 0.981 19 E CA -1.197 55.206 56.400 0.005 0.000 0.943 19 E CB -0.293 29.410 29.700 0.005 0.000 0.923 19 E HN 0.279 nan 8.360 nan 0.000 0.486 20 P HA -0.099 nan 4.420 nan 0.000 0.266 20 P C -0.697 176.609 177.300 0.009 0.000 1.186 20 P CA -0.053 63.051 63.100 0.007 0.000 0.767 20 P CB 0.376 32.080 31.700 0.007 0.000 0.820 21 V N 2.519 122.440 119.914 0.011 0.000 2.843 21 V HA 0.002 4.122 4.120 0.000 0.000 0.305 21 V C 0.742 176.846 176.094 0.016 0.000 1.065 21 V CA -0.243 62.065 62.300 0.013 0.000 1.116 21 V CB 0.018 31.850 31.823 0.014 0.000 0.968 21 V HN 0.448 nan 8.190 nan 0.000 0.487 22 Q N 2.166 121.977 119.800 0.018 0.000 2.293 22 Q HA 0.554 4.894 4.340 0.000 0.000 0.251 22 Q C -0.158 175.860 176.000 0.030 0.000 0.930 22 Q CA -0.009 55.808 55.803 0.022 0.000 0.893 22 Q CB 1.728 30.479 28.738 0.022 0.000 1.215 22 Q HN 0.882 nan 8.270 nan 0.000 0.425 23 V N 0.011 119.945 119.914 0.034 0.000 3.182 23 V HA 0.687 4.807 4.120 0.000 0.000 0.308 23 V C -2.560 173.567 176.094 0.055 0.000 1.240 23 V CA -2.268 60.061 62.300 0.048 0.000 1.063 23 V CB 1.143 32.992 31.823 0.043 0.000 1.076 23 V HN 0.573 nan 8.190 nan 0.000 0.446 24 P HA 0.189 nan 4.420 nan 0.000 0.263 24 P C -0.838 176.466 177.300 0.007 0.000 1.195 24 P CA 0.120 63.264 63.100 0.073 0.000 0.762 24 P CB 0.231 32.023 31.700 0.154 0.000 0.799 25 K N 4.618 125.007 120.400 -0.019 0.000 2.262 25 K HA 0.111 4.431 4.320 0.000 0.000 0.288 25 K C -0.197 176.359 176.600 -0.073 0.000 1.090 25 K CA -0.686 55.581 56.287 -0.034 0.000 0.918 25 K CB -0.076 32.410 32.500 -0.024 0.000 1.139 25 K HN 0.339 nan 8.250 nan 0.000 0.462 26 L N 5.470 126.656 121.223 -0.062 0.000 2.559 26 L HA -0.048 4.292 4.340 0.000 0.000 0.274 26 L C 0.477 177.308 176.870 -0.066 0.000 1.205 26 L CA 0.603 55.397 54.840 -0.076 0.000 0.907 26 L CB 1.097 43.129 42.059 -0.046 0.000 1.153 26 L HN 0.557 nan 8.230 nan 0.000 0.490 27 V N 6.434 126.300 119.914 -0.081 0.000 2.949 27 V HA 0.315 4.435 4.120 0.000 0.000 0.245 27 V C 0.638 176.708 176.094 -0.040 0.000 1.086 27 V CA 1.024 63.290 62.300 -0.057 0.000 1.097 27 V CB 0.035 31.821 31.823 -0.063 0.000 0.762 27 V HN 0.794 nan 8.190 nan 0.000 0.470 28 I N -0.536 120.007 120.570 -0.044 0.000 2.721 28 I HA 0.343 4.513 4.170 0.000 0.000 0.292 28 I C -1.916 174.182 176.117 -0.033 0.000 1.674 28 I CA -0.607 60.675 61.300 -0.030 0.000 0.993 28 I CB 1.488 39.474 38.000 -0.022 0.000 1.448 28 I HN -0.116 nan 8.210 nan 0.000 0.500 29 K N 4.914 125.300 120.400 -0.023 0.000 2.435 29 K HA 0.935 5.255 4.320 0.000 0.000 0.251 29 K C -0.687 175.905 176.600 -0.013 0.000 0.954 29 K CA 0.167 56.443 56.287 -0.019 0.000 0.820 29 K CB 2.365 34.856 32.500 -0.014 0.000 1.292 29 K HN 1.088 nan 8.250 nan 0.000 0.436 30 G N 0.967 109.760 108.800 -0.012 0.000 2.398 30 G HA2 0.233 4.193 3.960 0.000 0.000 0.251 30 G HA3 0.233 4.193 3.960 0.000 0.000 0.251 30 G C -0.529 174.365 174.900 -0.011 0.000 1.277 30 G CA -0.237 44.858 45.100 -0.008 0.000 0.927 30 G HN 0.750 nan 8.290 nan 0.000 0.477 31 G N -1.049 107.744 108.800 -0.012 0.000 2.525 31 G HA2 0.540 4.500 3.960 0.000 0.000 0.287 31 G HA3 0.540 4.500 3.960 0.000 0.000 0.287 31 G C 1.161 176.041 174.900 -0.032 0.000 1.350 31 G CA 0.287 45.377 45.100 -0.016 0.000 1.039 31 G HN 1.196 nan 8.290 nan 0.000 0.513 32 I N -0.257 120.288 120.570 -0.042 0.000 2.502 32 I HA -0.167 4.003 4.170 0.000 0.000 0.258 32 I C 2.310 178.393 176.117 -0.057 0.000 1.172 32 I CA 1.602 62.864 61.300 -0.065 0.000 1.430 32 I CB -0.327 37.628 38.000 -0.075 0.000 1.086 32 I HN 0.608 nan 8.210 nan 0.000 0.440 33 E N 0.057 120.234 120.200 -0.038 0.000 2.038 33 E HA -0.189 4.161 4.350 0.000 0.000 0.195 33 E C 2.202 178.788 176.600 -0.022 0.000 1.000 33 E CA 1.906 58.289 56.400 -0.027 0.000 0.803 33 E CB -0.804 28.885 29.700 -0.018 0.000 0.750 33 E HN 0.363 nan 8.360 nan 0.000 0.448 34 V N 1.571 121.472 119.914 -0.022 0.000 2.511 34 V HA -0.309 3.811 4.120 0.000 0.000 0.257 34 V C 2.218 178.304 176.094 -0.013 0.000 1.088 34 V CA 1.486 63.776 62.300 -0.017 0.000 1.098 34 V CB -0.716 31.093 31.823 -0.022 0.000 0.674 34 V HN 0.297 nan 8.190 nan 0.000 0.470 35 L N 0.520 121.726 121.223 -0.029 0.000 2.051 35 L HA -0.227 4.113 4.340 0.000 0.000 0.214 35 L C 2.553 179.442 176.870 0.033 0.000 1.076 35 L CA 2.022 56.847 54.840 -0.026 0.000 0.758 35 L CB -1.030 40.983 42.059 -0.077 0.000 0.890 35 L HN 0.526 nan 8.230 nan 0.000 0.433 36 G N -0.795 108.020 108.800 0.025 0.000 2.470 36 G HA2 -0.122 3.838 3.960 0.000 0.000 0.220 36 G HA3 -0.122 3.838 3.960 0.000 0.000 0.220 36 G C 0.746 175.675 174.900 0.048 0.000 1.121 36 G CA -0.030 45.096 45.100 0.044 0.000 0.766 36 G HN 0.167 nan 8.290 nan 0.000 0.553 37 V N 1.337 121.273 119.914 0.036 0.000 2.617 37 V HA 0.013 4.133 4.120 0.000 0.000 0.304 37 V C 0.653 176.774 176.094 0.046 0.000 1.040 37 V CA 0.104 62.422 62.300 0.031 0.000 1.149 37 V CB 0.752 32.586 31.823 0.018 0.000 0.914 37 V HN 0.241 nan 8.190 nan 0.000 0.487 38 K N 3.968 124.389 120.400 0.034 0.000 2.383 38 K HA 0.282 4.602 4.320 0.000 0.000 0.286 38 K C 0.441 177.058 176.600 0.027 0.000 1.051 38 K CA -0.061 56.246 56.287 0.034 0.000 0.974 38 K CB 0.627 33.139 32.500 0.019 0.000 0.968 38 K HN 0.933 nan 8.250 nan 0.000 0.475 39 T N -0.784 113.791 114.554 0.035 0.000 2.938 39 T HA 0.476 4.826 4.350 0.000 0.000 0.285 39 T C 0.800 175.506 174.700 0.009 0.000 1.028 39 T CA -1.041 61.075 62.100 0.027 0.000 1.005 39 T CB 1.533 70.433 68.868 0.055 0.000 1.157 39 T HN 0.511 nan 8.240 nan 0.000 0.550 40 G N -0.372 108.433 108.800 0.009 0.000 2.590 40 G HA2 0.310 4.270 3.960 0.000 0.000 0.276 40 G HA3 0.310 4.270 3.960 0.000 0.000 0.276 40 G C 0.885 175.782 174.900 -0.005 0.000 1.337 40 G CA -0.291 44.812 45.100 0.004 0.000 1.030 40 G HN 0.639 nan 8.290 nan 0.000 0.534 41 V N 0.069 119.978 119.914 -0.008 0.000 2.649 41 V HA -0.018 4.102 4.120 0.000 0.000 0.248 41 V C 1.644 177.740 176.094 0.004 0.000 1.054 41 V CA 1.681 63.966 62.300 -0.025 0.000 1.073 41 V CB -0.250 31.559 31.823 -0.024 0.000 0.699 41 V HN 0.634 nan 8.190 nan 0.000 0.463 42 D N 0.521 120.944 120.400 0.038 0.000 2.325 42 D HA 0.079 4.719 4.640 0.000 0.000 0.225 42 D C 1.203 177.600 176.300 0.162 0.000 1.096 42 D CA 0.346 54.399 54.000 0.089 0.000 0.844 42 D CB 0.286 41.134 40.800 0.080 0.000 0.925 42 D HN 0.553 nan 8.370 nan 0.000 0.513 43 S N 0.836 116.610 115.700 0.122 0.000 2.626 43 S HA 0.473 4.943 4.470 0.000 0.000 0.257 43 S C -0.060 174.727 174.600 0.313 0.000 1.288 43 S CA -0.523 57.750 58.200 0.122 0.000 0.980 43 S CB 0.572 63.809 63.200 0.062 0.000 0.975 43 S HN 0.258 nan 8.310 nan 0.000 0.577 44 F N -2.790 117.241 119.950 0.136 0.000 2.744 44 F HA 0.700 5.227 4.527 -0.000 0.000 0.311 44 F C -0.892 174.990 175.800 0.136 0.000 1.144 44 F CA -0.411 57.696 58.000 0.179 0.000 0.938 44 F CB 1.223 40.301 39.000 0.129 0.000 1.292 44 F HN 0.918 nan 8.300 nan 0.000 0.444 45 T N -1.110 113.671 114.554 0.378 0.000 2.903 45 T HA 0.664 5.014 4.350 0.000 0.000 0.299 45 T C -1.577 173.219 174.700 0.160 0.000 1.093 45 T CA -0.675 61.503 62.100 0.130 0.000 1.002 45 T CB 2.313 71.176 68.868 -0.009 0.000 1.127 45 T HN 0.843 nan 8.240 nan 0.000 0.488 46 E N 1.234 121.488 120.200 0.089 0.000 2.183 46 E HA 0.640 4.990 4.350 0.000 0.000 0.271 46 E C -1.094 175.498 176.600 -0.013 0.000 0.919 46 E CA -1.148 55.294 56.400 0.071 0.000 0.781 46 E CB 2.443 32.207 29.700 0.107 0.000 1.140 46 E HN 0.491 nan 8.360 nan 0.000 0.402 47 V N 2.481 122.368 119.914 -0.046 0.000 2.531 47 V HA 0.216 4.336 4.120 0.000 0.000 0.301 47 V C -0.625 175.408 176.094 -0.102 0.000 1.034 47 V CA -0.803 61.443 62.300 -0.090 0.000 0.865 47 V CB 1.689 33.425 31.823 -0.145 0.000 0.995 47 V HN 0.660 nan 8.190 nan 0.000 0.424 48 E N 3.620 123.764 120.200 -0.094 0.000 2.101 48 E HA 0.436 4.786 4.350 0.000 0.000 0.260 48 E C -0.229 176.305 176.600 -0.111 0.000 0.897 48 E CA -0.446 55.860 56.400 -0.156 0.000 0.744 48 E CB 1.426 31.106 29.700 -0.034 0.000 1.140 48 E HN 0.905 nan 8.360 nan 0.000 0.419 49 C N 1.664 120.871 119.300 -0.154 0.000 2.560 49 C HA 0.915 5.375 4.460 0.000 0.000 0.359 49 C C -0.384 174.683 174.990 0.128 0.000 2.885 49 C CA -0.801 58.173 59.018 -0.073 0.000 1.861 49 C CB -0.072 27.522 27.740 -0.243 0.000 2.588 49 C HN 0.776 nan 8.230 nan 0.000 0.397 50 F N -1.802 118.138 119.950 -0.016 0.000 2.843 50 F HA 0.720 5.247 4.527 -0.000 0.000 0.323 50 F C -2.296 173.566 175.800 0.104 0.000 1.142 50 F CA -1.336 56.751 58.000 0.145 0.000 0.925 50 F CB 0.253 39.340 39.000 0.145 0.000 1.277 50 F HN 0.653 nan 8.300 nan 0.000 0.446 51 L N 2.966 124.341 121.223 0.254 0.000 2.401 51 L HA 0.496 4.836 4.340 0.000 0.000 0.266 51 L C -0.873 176.170 176.870 0.287 0.000 0.991 51 L CA -0.981 53.892 54.840 0.055 0.000 0.818 51 L CB 2.247 44.383 42.059 0.128 0.000 1.321 51 L HN 0.681 nan 8.230 nan 0.000 0.413 52 N N 2.584 121.405 118.700 0.202 0.000 2.495 52 N HA 0.458 5.198 4.740 0.000 0.000 0.280 52 N C -2.461 173.159 175.510 0.182 0.000 1.168 52 N CA -1.032 52.169 53.050 0.252 0.000 0.978 52 N CB 1.550 40.175 38.487 0.231 0.000 1.191 52 N HN 0.345 nan 8.380 nan 0.000 0.497 53 P HA 0.209 nan 4.420 nan 0.000 0.279 53 P C -1.129 176.248 177.300 0.127 0.000 1.252 53 P CA -0.346 62.844 63.100 0.151 0.000 0.811 53 P CB 1.097 32.888 31.700 0.151 0.000 1.035 54 Q N 1.914 121.782 119.800 0.113 0.000 2.798 54 Q HA 0.276 4.616 4.340 0.000 0.000 0.250 54 Q C 0.393 176.448 176.000 0.092 0.000 1.006 54 Q CA -0.514 55.350 55.803 0.100 0.000 0.759 54 Q CB 1.399 30.195 28.738 0.098 0.000 1.201 54 Q HN 0.396 nan 8.270 nan 0.000 0.486 55 M N -0.706 118.960 119.600 0.111 0.000 2.595 55 M HA 0.156 4.636 4.480 0.000 0.000 0.248 55 M C 1.104 177.496 176.300 0.154 0.000 1.119 55 M CA 0.796 56.177 55.300 0.135 0.000 1.079 55 M CB -0.077 32.639 32.600 0.193 0.000 1.472 55 M HN 0.717 nan 8.290 nan 0.000 0.501 56 G N -0.086 108.786 108.800 0.121 0.000 2.905 56 G HA2 -0.200 3.760 3.960 0.000 0.000 0.196 56 G HA3 -0.200 3.760 3.960 0.000 0.000 0.196 56 G C 0.074 175.028 174.900 0.090 0.000 1.044 56 G CA -0.301 44.865 45.100 0.110 0.000 0.778 56 G HN 0.312 nan 8.290 nan 0.000 0.474 57 N N 1.112 119.868 118.700 0.092 0.000 2.586 57 N HA -0.122 4.618 4.740 0.000 0.000 0.282 57 N C -0.839 174.709 175.510 0.062 0.000 1.171 57 N CA 1.197 54.292 53.050 0.075 0.000 0.733 57 N CB -0.120 38.408 38.487 0.068 0.000 0.910 57 N HN 0.486 nan 8.380 nan 0.000 0.548 58 P HA -0.199 nan 4.420 nan 0.000 0.215 58 P C 0.310 177.638 177.300 0.046 0.000 1.157 58 P CA 1.798 64.925 63.100 0.046 0.000 0.874 58 P CB 0.306 32.026 31.700 0.033 0.000 0.790 59 D N -1.831 118.603 120.400 0.057 0.000 2.837 59 D HA 0.079 4.719 4.640 0.000 0.000 0.294 59 D C 0.467 176.804 176.300 0.061 0.000 1.158 59 D CA -0.629 53.413 54.000 0.070 0.000 1.073 59 D CB -0.234 40.629 40.800 0.104 0.000 1.419 59 D HN -0.063 nan 8.370 nan 0.000 0.584 60 E N -0.580 119.647 120.200 0.045 0.000 2.335 60 E HA 0.041 4.391 4.350 0.000 0.000 0.191 60 E C -0.264 176.215 176.600 -0.202 0.000 1.077 60 E CA 0.247 56.607 56.400 -0.067 0.000 1.010 60 E CB -0.457 29.175 29.700 -0.114 0.000 1.141 60 E HN 0.617 nan 8.360 nan 0.000 0.452 61 H N -0.200 118.879 119.070 0.014 0.000 3.583 61 H HA 0.246 4.802 4.556 0.000 0.000 0.251 61 H C 0.299 175.634 175.328 0.012 0.000 1.060 61 H CA -0.015 56.040 56.048 0.012 0.000 1.159 61 H CB 0.832 30.596 29.762 0.003 0.000 1.496 61 H HN 0.062 nan 8.280 nan 0.000 0.540 62 Q N 1.470 121.346 119.800 0.127 0.000 2.640 62 Q HA 0.188 4.528 4.340 0.000 0.000 0.389 62 Q C -0.561 175.481 176.000 0.070 0.000 1.012 62 Q CA -0.142 55.706 55.803 0.075 0.000 1.060 62 Q CB 0.798 29.561 28.738 0.041 0.000 1.332 62 Q HN 0.183 nan 8.270 nan 0.000 0.418 63 K N -0.158 120.283 120.400 0.069 0.000 2.322 63 K HA 0.267 4.587 4.320 0.000 0.000 0.283 63 K C 0.822 177.476 176.600 0.089 0.000 1.042 63 K CA 0.514 56.844 56.287 0.072 0.000 0.958 63 K CB 0.809 33.345 32.500 0.061 0.000 0.984 63 K HN 0.577 nan 8.250 nan 0.000 0.473 64 G N 2.281 111.143 108.800 0.104 0.000 2.179 64 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 64 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 64 G C -0.190 174.798 174.900 0.146 0.000 0.990 64 G CA -0.403 44.772 45.100 0.125 0.000 0.646 64 G HN 0.447 nan 8.290 nan 0.000 0.517 65 L N 1.100 122.400 121.223 0.128 0.000 2.333 65 L HA 0.770 5.110 4.340 0.000 0.000 0.263 65 L C 0.783 177.742 176.870 0.147 0.000 1.014 65 L CA -0.677 54.246 54.840 0.138 0.000 0.820 65 L CB 2.129 44.227 42.059 0.064 0.000 1.352 65 L HN 0.290 nan 8.230 nan 0.000 0.421 66 S N -0.245 115.569 115.700 0.190 0.000 2.693 66 S HA 0.390 4.860 4.470 0.000 0.000 0.276 66 S C -0.426 174.232 174.600 0.096 0.000 1.192 66 S CA -0.894 57.429 58.200 0.206 0.000 0.994 66 S CB 1.607 65.053 63.200 0.410 0.000 1.012 66 S HN 0.586 nan 8.310 nan 0.000 0.550 67 K N 0.901 121.352 120.400 0.085 0.000 2.382 67 K HA 0.135 4.455 4.320 0.000 0.000 0.275 67 K C -0.297 176.302 176.600 -0.002 0.000 1.009 67 K CA -0.200 56.107 56.287 0.034 0.000 0.970 67 K CB 0.146 32.669 32.500 0.039 0.000 0.934 67 K HN 0.690 nan 8.250 nan 0.000 0.479 68 S N 3.308 118.985 115.700 -0.038 0.000 2.953 68 S HA -0.131 4.339 4.470 0.000 0.000 0.348 68 S C 0.276 174.830 174.600 -0.076 0.000 1.215 68 S CA 0.004 58.161 58.200 -0.072 0.000 1.019 68 S CB -0.190 62.972 63.200 -0.064 0.000 0.726 68 S HN 0.434 nan 8.310 nan 0.000 0.503 69 L N 2.655 123.797 121.223 -0.134 0.000 2.416 69 L HA 0.351 4.691 4.340 0.000 0.000 0.272 69 L C 0.801 177.614 176.870 -0.095 0.000 1.161 69 L CA -0.327 54.424 54.840 -0.147 0.000 0.845 69 L CB 0.326 42.200 42.059 -0.308 0.000 1.119 69 L HN 0.799 nan 8.230 nan 0.000 0.464 70 A N 2.699 125.484 122.820 -0.059 0.000 2.302 70 A HA 0.749 5.069 4.320 0.000 0.000 0.285 70 A C 0.237 177.794 177.584 -0.045 0.000 1.105 70 A CA 0.345 52.357 52.037 -0.042 0.000 0.816 70 A CB 1.224 20.209 19.000 -0.025 0.000 1.067 70 A HN 0.895 nan 8.150 nan 0.000 0.489 71 A N 0.274 123.071 122.820 -0.038 0.000 2.336 71 A HA 0.403 4.723 4.320 0.000 0.000 0.212 71 A C 0.718 178.288 177.584 -0.024 0.000 2.317 71 A CA 0.139 52.157 52.037 -0.032 0.000 1.564 71 A CB -0.512 18.470 19.000 -0.029 0.000 1.096 71 A HN 0.728 nan 8.150 nan 0.000 0.441 72 E N 1.497 121.690 120.200 -0.013 0.000 2.385 72 E HA 0.020 4.370 4.350 0.000 0.000 0.201 72 E C -0.488 176.115 176.600 0.005 0.000 1.250 72 E CA 0.009 56.410 56.400 0.002 0.000 1.104 72 E CB -0.485 29.220 29.700 0.009 0.000 1.174 72 E HN 0.257 nan 8.360 nan 0.000 0.461 73 K N 1.387 121.777 120.400 -0.016 0.000 2.469 73 K HA -0.044 4.276 4.320 0.000 0.000 0.274 73 K C 0.416 177.029 176.600 0.022 0.000 0.983 73 K CA 0.035 56.311 56.287 -0.017 0.000 0.974 73 K CB 0.376 32.843 32.500 -0.055 0.000 0.913 73 K HN -0.015 nan 8.250 nan 0.000 0.493 74 Q N 1.822 121.646 119.800 0.040 0.000 2.340 74 Q HA 0.025 4.365 4.340 0.000 0.000 0.249 74 Q C 0.107 176.191 176.000 0.141 0.000 0.957 74 Q CA 0.391 56.261 55.803 0.111 0.000 0.882 74 Q CB 0.479 29.253 28.738 0.059 0.000 1.235 74 Q HN 0.472 nan 8.270 nan 0.000 0.439 75 F N 0.838 120.744 119.950 -0.073 0.000 2.120 75 F HA -0.205 4.322 4.527 0.000 0.000 0.300 75 F C 1.955 177.675 175.800 -0.134 0.000 1.095 75 F CA 2.089 60.027 58.000 -0.103 0.000 1.249 75 F CB -0.717 38.223 39.000 -0.100 0.000 0.995 75 F HN 0.627 nan 8.300 nan 0.000 0.480 76 T N -2.714 111.899 114.554 0.099 0.000 3.118 76 T HA -0.066 4.284 4.350 0.000 0.000 0.260 76 T C 0.758 175.440 174.700 -0.030 0.000 1.139 76 T CA 1.018 63.116 62.100 -0.004 0.000 1.085 76 T CB -0.134 68.727 68.868 -0.012 0.000 0.934 76 T HN 0.055 nan 8.240 nan 0.000 0.518 77 D N 1.040 121.428 120.400 -0.021 0.000 2.720 77 D HA 0.135 4.775 4.640 0.000 0.000 0.285 77 D C -0.977 175.284 176.300 -0.066 0.000 1.359 77 D CA -0.359 53.617 54.000 -0.040 0.000 0.818 77 D CB 0.118 40.906 40.800 -0.021 0.000 1.108 77 D HN 0.033 nan 8.370 nan 0.000 0.474 78 D N 0.204 120.539 120.400 -0.107 0.000 2.456 78 D HA 0.211 4.851 4.640 0.000 0.000 0.219 78 D C -1.117 175.064 176.300 -0.198 0.000 1.126 78 D CA -0.116 53.792 54.000 -0.153 0.000 0.890 78 D CB 0.485 41.156 40.800 -0.215 0.000 1.025 78 D HN -0.138 nan 8.370 nan 0.000 0.511 79 S N 5.337 120.950 115.700 -0.145 0.000 2.539 79 S HA 0.441 4.911 4.470 0.000 0.000 0.235 79 S C -2.659 171.889 174.600 -0.087 0.000 1.326 79 S CA -1.187 56.927 58.200 -0.144 0.000 1.183 79 S CB 0.907 64.049 63.200 -0.096 0.000 1.073 79 S HN 0.315 nan 8.310 nan 0.000 0.480 80 P HA 0.466 nan 4.420 nan 0.000 0.277 80 P C -1.160 176.161 177.300 0.034 0.000 1.271 80 P CA -0.449 62.648 63.100 -0.006 0.000 0.795 80 P CB 0.650 32.367 31.700 0.027 0.000 1.101 81 D N -0.471 119.961 120.400 0.054 0.000 2.185 81 D HA 0.163 4.803 4.640 0.000 0.000 0.247 81 D C 1.081 177.433 176.300 0.087 0.000 1.027 81 D CA -0.529 53.508 54.000 0.060 0.000 0.861 81 D CB 1.322 42.148 40.800 0.044 0.000 1.202 81 D HN 0.324 nan 8.370 nan 0.000 0.453 82 K N 0.875 121.325 120.400 0.084 0.000 2.218 82 K HA -0.223 4.097 4.320 0.000 0.000 0.205 82 K C 0.751 177.405 176.600 0.090 0.000 1.046 82 K CA 1.522 57.862 56.287 0.088 0.000 0.933 82 K CB 0.219 32.759 32.500 0.067 0.000 0.728 82 K HN 0.203 nan 8.250 nan 0.000 0.454 83 E N 0.470 120.718 120.200 0.079 0.000 2.274 83 E HA -0.105 4.245 4.350 0.000 0.000 0.194 83 E C 1.511 178.178 176.600 0.112 0.000 0.996 83 E CA 0.933 57.383 56.400 0.083 0.000 0.840 83 E CB 0.152 29.890 29.700 0.062 0.000 0.772 83 E HN 0.453 nan 8.360 nan 0.000 0.491 84 Q N -0.343 119.528 119.800 0.119 0.000 2.424 84 Q HA 0.136 4.476 4.340 0.000 0.000 0.204 84 Q C -0.002 176.140 176.000 0.237 0.000 0.933 84 Q CA 0.279 56.178 55.803 0.161 0.000 0.929 84 Q CB 0.464 29.275 28.738 0.121 0.000 1.037 84 Q HN 0.239 nan 8.270 nan 0.000 0.511 85 L N 2.947 124.277 121.223 0.178 0.000 2.272 85 L HA 0.387 4.727 4.340 0.000 0.000 0.284 85 L C -2.426 174.503 176.870 0.098 0.000 1.045 85 L CA -1.983 52.950 54.840 0.154 0.000 0.842 85 L CB 0.684 42.828 42.059 0.143 0.000 1.224 85 L HN -0.226 nan 8.230 nan 0.000 0.430 86 P HA 0.174 nan 4.420 nan 0.000 0.275 86 P C -0.721 176.562 177.300 -0.029 0.000 1.227 86 P CA -0.252 62.827 63.100 -0.034 0.000 0.781 86 P CB 0.923 32.490 31.700 -0.222 0.000 0.906 87 C N 2.159 121.476 119.300 0.029 0.000 2.848 87 C HA 0.440 4.900 4.460 0.000 0.000 0.317 87 C C -0.394 174.673 174.990 0.128 0.000 1.260 87 C CA -0.511 58.575 59.018 0.113 0.000 1.656 87 C CB 0.668 28.507 27.740 0.166 0.000 2.174 87 C HN 0.496 nan 8.230 nan 0.000 0.479 88 Y N 1.313 121.667 120.300 0.091 0.000 2.511 88 Y HA 0.239 4.789 4.550 0.000 0.000 0.332 88 Y C 1.053 177.016 175.900 0.105 0.000 1.177 88 Y CA 0.671 58.828 58.100 0.094 0.000 1.422 88 Y CB 0.419 38.891 38.460 0.020 0.000 1.271 88 Y HN 0.578 nan 8.280 nan 0.000 0.550 89 S N 2.826 118.697 115.700 0.286 0.000 2.499 89 S HA 0.614 5.084 4.470 0.000 0.000 0.279 89 S C -0.538 174.178 174.600 0.193 0.000 1.219 89 S CA -0.738 57.583 58.200 0.201 0.000 1.062 89 S CB 1.562 64.872 63.200 0.183 0.000 0.978 89 S HN 0.505 nan 8.310 nan 0.000 0.489 90 V N 1.146 121.129 119.914 0.114 0.000 3.182 90 V HA 1.005 5.125 4.120 0.000 0.000 0.308 90 V C -1.374 174.723 176.094 0.006 0.000 1.240 90 V CA -0.389 61.957 62.300 0.077 0.000 1.063 90 V CB 2.067 33.930 31.823 0.067 0.000 1.076 90 V HN 1.211 nan 8.190 nan 0.000 0.446 91 A N 2.902 125.706 122.820 -0.028 0.000 2.583 91 A HA 0.833 5.153 4.320 0.000 0.000 0.292 91 A C -1.331 176.163 177.584 -0.150 0.000 1.045 91 A CA -0.481 51.495 52.037 -0.101 0.000 0.672 91 A CB 1.509 20.407 19.000 -0.171 0.000 1.283 91 A HN 1.073 nan 8.150 nan 0.000 0.419 92 R N 1.026 121.394 120.500 -0.220 0.000 2.532 92 R HA 0.662 5.002 4.340 0.000 0.000 0.297 92 R C -1.869 174.230 176.300 -0.334 0.000 0.984 92 R CA -0.639 55.234 56.100 -0.379 0.000 0.884 92 R CB 0.870 30.857 30.300 -0.523 0.000 1.182 92 R HN 0.555 nan 8.270 nan 0.000 0.442 93 I N 6.603 126.965 120.570 -0.346 0.000 2.315 93 I HA 0.360 4.530 4.170 0.000 0.000 0.291 93 I C -2.194 173.756 176.117 -0.278 0.000 1.006 93 I CA -2.655 58.478 61.300 -0.278 0.000 1.265 93 I CB 1.603 39.446 38.000 -0.262 0.000 1.387 93 I HN 0.504 nan 8.210 nan 0.000 0.475 94 P HA 0.430 nan 4.420 nan 0.000 0.290 94 P C -1.009 176.196 177.300 -0.158 0.000 1.276 94 P CA -0.419 62.580 63.100 -0.168 0.000 0.808 94 P CB 0.788 32.415 31.700 -0.122 0.000 0.966 95 L N 4.168 125.318 121.223 -0.123 0.000 2.319 95 L HA 0.614 4.954 4.340 0.000 0.000 0.267 95 L C -2.160 174.763 176.870 0.089 0.000 1.011 95 L CA -2.747 52.002 54.840 -0.151 0.000 0.818 95 L CB 1.801 43.595 42.059 -0.441 0.000 1.316 95 L HN 0.166 nan 8.230 nan 0.000 0.432 96 P HA -0.003 nan 4.420 nan 0.000 0.271 96 P C -0.872 176.616 177.300 0.313 0.000 1.216 96 P CA -0.327 62.917 63.100 0.240 0.000 0.776 96 P CB 0.553 32.400 31.700 0.245 0.000 0.881 97 N N 3.117 121.910 118.700 0.155 0.000 2.400 97 N HA 0.002 4.742 4.740 0.000 0.000 0.278 97 N C 1.262 176.787 175.510 0.026 0.000 1.247 97 N CA 0.180 53.283 53.050 0.088 0.000 0.970 97 N CB -0.723 37.791 38.487 0.046 0.000 1.312 97 N HN 0.339 nan 8.380 nan 0.000 0.488 98 I N 1.301 121.829 120.570 -0.071 0.000 2.248 98 I HA -0.261 3.909 4.170 0.000 0.000 0.248 98 I C 0.612 176.646 176.117 -0.138 0.000 1.107 98 I CA 0.860 62.032 61.300 -0.215 0.000 1.373 98 I CB -0.162 37.491 38.000 -0.579 0.000 1.055 98 I HN 0.484 nan 8.210 nan 0.000 0.418 99 N N 2.426 121.062 118.700 -0.107 0.000 2.448 99 N HA 0.037 4.777 4.740 0.000 0.000 0.250 99 N C -0.236 175.251 175.510 -0.038 0.000 1.136 99 N CA 0.033 53.040 53.050 -0.072 0.000 0.953 99 N CB 0.243 38.692 38.487 -0.062 0.000 1.251 99 N HN 0.358 nan 8.380 nan 0.000 0.502 100 E N 0.841 121.020 120.200 -0.035 0.000 2.470 100 E HA -0.023 4.327 4.350 0.000 0.000 0.258 100 E C -0.795 175.796 176.600 -0.015 0.000 1.295 100 E CA -0.199 56.190 56.400 -0.019 0.000 1.032 100 E CB 0.394 30.084 29.700 -0.017 0.000 0.980 100 E HN 0.239 nan 8.360 nan 0.000 0.500 101 D N 0.718 121.112 120.400 -0.010 0.000 2.385 101 D HA 0.162 4.802 4.640 0.000 0.000 0.260 101 D C -0.603 175.691 176.300 -0.009 0.000 1.326 101 D CA 0.279 54.274 54.000 -0.008 0.000 1.023 101 D CB -0.102 40.694 40.800 -0.005 0.000 1.083 101 D HN 0.209 nan 8.370 nan 0.000 0.517 102 L N 1.299 122.516 121.223 -0.010 0.000 2.211 102 L HA 0.566 4.906 4.340 0.000 0.000 0.259 102 L C 1.144 178.010 176.870 -0.007 0.000 1.031 102 L CA -0.340 54.494 54.840 -0.010 0.000 0.877 102 L CB 1.623 43.674 42.059 -0.014 0.000 1.457 102 L HN 0.358 nan 8.230 nan 0.000 0.466 103 T N -3.047 111.504 114.554 -0.005 0.000 3.330 103 T HA 0.301 4.651 4.350 0.000 0.000 0.185 103 T C 0.297 174.998 174.700 0.001 0.000 0.874 103 T CA 0.073 62.172 62.100 -0.002 0.000 1.268 103 T CB -0.346 68.522 68.868 -0.000 0.000 1.866 103 T HN 0.524 nan 8.240 nan 0.000 0.395 104 C N 1.457 120.757 119.300 0.001 0.000 2.358 104 C HA 0.904 5.364 4.460 0.000 0.000 0.354 104 C C 1.558 176.547 174.990 -0.001 0.000 1.183 104 C CA 0.590 59.610 59.018 0.003 0.000 2.150 104 C CB 0.393 28.136 27.740 0.004 0.000 2.361 104 C HN 1.252 nan 8.230 nan 0.000 0.535 105 G N 2.950 111.749 108.800 -0.001 0.000 2.460 105 G HA2 -0.034 3.926 3.960 0.000 0.000 0.208 105 G HA3 -0.034 3.926 3.960 0.000 0.000 0.208 105 G C -1.159 173.736 174.900 -0.007 0.000 1.185 105 G CA -0.420 44.677 45.100 -0.005 0.000 1.262 105 G HN 0.731 nan 8.290 nan 0.000 0.522 106 N N -0.036 118.657 118.700 -0.012 0.000 2.262 106 N HA 0.690 5.430 4.740 0.000 0.000 0.295 106 N C -0.543 174.953 175.510 -0.022 0.000 1.161 106 N CA -0.966 52.075 53.050 -0.016 0.000 0.767 106 N CB 2.234 40.710 38.487 -0.019 0.000 1.499 106 N HN 0.465 nan 8.380 nan 0.000 0.476 107 I N 0.857 121.413 120.570 -0.023 0.000 3.078 107 I HA 0.438 4.608 4.170 0.000 0.000 0.318 107 I C -0.112 175.973 176.117 -0.053 0.000 1.016 107 I CA -0.583 60.697 61.300 -0.032 0.000 1.130 107 I CB 0.457 38.447 38.000 -0.017 0.000 1.397 107 I HN 0.390 nan 8.210 nan 0.000 0.570 108 L N 3.209 124.383 121.223 -0.082 0.000 2.409 108 L HA 0.512 4.852 4.340 0.000 0.000 0.272 108 L C -0.697 176.077 176.870 -0.160 0.000 0.980 108 L CA -0.292 54.468 54.840 -0.133 0.000 0.826 108 L CB 2.008 43.958 42.059 -0.182 0.000 1.268 108 L HN 0.457 nan 8.230 nan 0.000 0.407 109 M N 1.328 120.843 119.600 -0.141 0.000 2.644 109 M HA 0.349 4.829 4.480 0.000 0.000 0.304 109 M C -1.329 174.918 176.300 -0.088 0.000 1.215 109 M CA -0.547 54.697 55.300 -0.093 0.000 0.871 109 M CB 2.827 35.437 32.600 0.017 0.000 1.740 109 M HN 0.426 nan 8.290 nan 0.000 0.464 110 W N 1.789 123.110 121.300 0.035 0.000 2.356 110 W HA 0.207 4.867 4.660 0.000 0.000 0.311 110 W C 0.322 176.866 176.519 0.042 0.000 1.328 110 W CA 0.083 57.450 57.345 0.038 0.000 1.251 110 W CB 0.333 29.813 29.460 0.033 0.000 1.280 110 W HN 0.488 nan 8.180 nan 0.000 0.524 111 E N 2.903 123.310 120.200 0.346 0.000 2.166 111 E HA 0.572 4.922 4.350 0.000 0.000 0.275 111 E C -0.701 176.020 176.600 0.201 0.000 0.941 111 E CA -0.714 55.814 56.400 0.213 0.000 0.784 111 E CB 1.095 30.876 29.700 0.135 0.000 1.115 111 E HN 0.468 nan 8.360 nan 0.000 0.399 112 A N 3.573 126.484 122.820 0.151 0.000 2.331 112 A HA 0.387 4.707 4.320 0.000 0.000 0.283 112 A C 0.259 177.903 177.584 0.101 0.000 1.142 112 A CA -0.481 51.627 52.037 0.119 0.000 0.812 112 A CB 1.204 20.273 19.000 0.115 0.000 1.074 112 A HN 0.553 nan 8.150 nan 0.000 0.497 113 V N 1.504 121.468 119.914 0.082 0.000 3.371 113 V HA 0.208 4.328 4.120 0.000 0.000 0.246 113 V C 0.720 176.848 176.094 0.057 0.000 1.303 113 V CA 1.269 63.604 62.300 0.058 0.000 1.156 113 V CB 0.531 32.368 31.823 0.023 0.000 0.929 113 V HN 0.835 nan 8.190 nan 0.000 0.459 114 T N 0.047 114.636 114.554 0.058 0.000 2.956 114 T HA 0.622 4.972 4.350 0.000 0.000 0.312 114 T C -1.725 173.015 174.700 0.066 0.000 1.151 114 T CA -0.163 61.970 62.100 0.054 0.000 1.024 114 T CB 2.606 71.487 68.868 0.022 0.000 1.140 114 T HN -0.029 nan 8.240 nan 0.000 0.473 115 V N 3.321 123.276 119.914 0.068 0.000 2.876 115 V HA 0.740 4.860 4.120 0.000 0.000 0.312 115 V C -1.487 174.604 176.094 -0.004 0.000 1.085 115 V CA -0.680 61.654 62.300 0.058 0.000 0.945 115 V CB 2.029 33.926 31.823 0.123 0.000 1.017 115 V HN 0.771 nan 8.190 nan 0.000 0.428 116 K N 2.868 123.259 120.400 -0.015 0.000 2.324 116 K HA 0.712 5.032 4.320 0.000 0.000 0.253 116 K C -1.000 175.548 176.600 -0.086 0.000 0.932 116 K CA -0.489 55.784 56.287 -0.023 0.000 0.799 116 K CB 2.116 34.663 32.500 0.079 0.000 1.154 116 K HN 0.818 nan 8.250 nan 0.000 0.425 117 T N 0.863 115.295 114.554 -0.203 0.000 2.816 117 T HA 0.455 4.805 4.350 0.000 0.000 0.299 117 T C -1.893 172.661 174.700 -0.244 0.000 1.230 117 T CA -0.526 61.360 62.100 -0.358 0.000 1.007 117 T CB 1.830 70.087 68.868 -1.019 0.000 1.289 117 T HN 0.705 nan 8.240 nan 0.000 0.508 118 E N 0.759 120.821 120.200 -0.231 0.000 2.388 118 E HA 0.493 4.843 4.350 0.000 0.000 0.281 118 E C -1.716 174.790 176.600 -0.158 0.000 1.046 118 E CA -0.713 55.574 56.400 -0.187 0.000 0.825 118 E CB 1.966 31.550 29.700 -0.192 0.000 1.243 118 E HN 0.496 nan 8.360 nan 0.000 0.438 119 V N 4.053 123.877 119.914 -0.149 0.000 2.530 119 V HA 0.278 4.398 4.120 0.000 0.000 0.282 119 V C 0.265 176.310 176.094 -0.082 0.000 1.048 119 V CA -0.177 62.057 62.300 -0.111 0.000 0.997 119 V CB 0.855 32.590 31.823 -0.146 0.000 0.987 119 V HN 0.496 nan 8.190 nan 0.000 0.477 120 I N 4.472 125.021 120.570 -0.035 0.000 2.352 120 I HA 0.415 4.585 4.170 0.000 0.000 0.290 120 I C 1.163 177.259 176.117 -0.035 0.000 1.036 120 I CA 0.210 61.485 61.300 -0.042 0.000 1.336 120 I CB 0.655 38.641 38.000 -0.025 0.000 1.407 120 I HN 0.896 nan 8.210 nan 0.000 0.497 121 G N 4.916 113.684 108.800 -0.053 0.000 2.326 121 G HA2 -0.198 3.762 3.960 0.000 0.000 0.286 121 G HA3 -0.198 3.762 3.960 0.000 0.000 0.286 121 G C 0.603 175.483 174.900 -0.033 0.000 1.096 121 G CA 0.184 45.260 45.100 -0.040 0.000 1.003 121 G HN 0.744 nan 8.290 nan 0.000 0.503 122 V N -1.887 117.996 119.914 -0.052 0.000 2.427 122 V HA -0.124 3.996 4.120 0.000 0.000 0.248 122 V C 2.962 179.031 176.094 -0.042 0.000 1.051 122 V CA 2.978 65.246 62.300 -0.053 0.000 1.048 122 V CB -1.413 30.361 31.823 -0.081 0.000 0.666 122 V HN 1.219 nan 8.190 nan 0.000 0.456 123 T N -0.306 114.223 114.554 -0.042 0.000 2.760 123 T HA -0.227 4.123 4.350 0.000 0.000 0.269 123 T C 2.010 176.695 174.700 -0.025 0.000 1.047 123 T CA 1.981 64.061 62.100 -0.034 0.000 1.139 123 T CB -1.067 67.784 68.868 -0.029 0.000 0.855 123 T HN 1.053 nan 8.240 nan 0.000 0.471 124 A N 1.903 124.712 122.820 -0.019 0.000 2.148 124 A HA -0.018 4.302 4.320 0.000 0.000 0.222 124 A C 2.255 179.825 177.584 -0.024 0.000 1.161 124 A CA 1.671 53.702 52.037 -0.010 0.000 0.662 124 A CB -1.013 17.989 19.000 0.004 0.000 0.799 124 A HN 0.702 nan 8.150 nan 0.000 0.466 125 M N -0.669 118.911 119.600 -0.033 0.000 2.633 125 M HA 0.203 4.683 4.480 0.000 0.000 0.226 125 M C 0.785 177.037 176.300 -0.080 0.000 1.137 125 M CA 0.332 55.597 55.300 -0.058 0.000 1.020 125 M CB -0.118 32.455 32.600 -0.045 0.000 1.675 125 M HN 0.279 nan 8.290 nan 0.000 0.500 126 L N -0.223 120.964 121.223 -0.060 0.000 2.592 126 L HA 0.061 4.401 4.340 0.000 0.000 0.227 126 L C 0.644 177.476 176.870 -0.062 0.000 1.127 126 L CA 0.131 54.942 54.840 -0.049 0.000 0.884 126 L CB -0.417 41.630 42.059 -0.019 0.000 1.065 126 L HN 0.373 nan 8.230 nan 0.000 0.457 127 N N 0.941 119.559 118.700 -0.137 0.000 2.508 127 N HA 0.081 4.821 4.740 0.000 0.000 0.253 127 N C 0.622 175.899 175.510 -0.387 0.000 1.145 127 N CA -0.118 52.716 53.050 -0.359 0.000 0.973 127 N CB 0.370 38.628 38.487 -0.383 0.000 1.305 127 N HN 0.227 nan 8.380 nan 0.000 0.506 128 L N 3.337 124.424 121.223 -0.226 0.000 2.653 128 L HA 0.087 4.427 4.340 0.000 0.000 0.232 128 L C 1.152 177.975 176.870 -0.078 0.000 1.169 128 L CA 0.031 54.781 54.840 -0.151 0.000 0.951 128 L CB -0.558 41.461 42.059 -0.067 0.000 1.181 128 L HN 0.742 nan 8.230 nan 0.000 0.460 129 H N -3.250 115.809 119.070 -0.020 0.000 3.205 129 H HA 0.178 4.734 4.556 0.000 0.000 0.252 129 H C 1.521 176.870 175.328 0.036 0.000 1.015 129 H CA 0.508 56.557 56.048 0.002 0.000 1.192 129 H CB 0.112 29.873 29.762 -0.001 0.000 1.474 129 H HN 0.219 nan 8.280 nan 0.000 0.484 130 S N 1.250 116.865 115.700 -0.141 0.000 2.136 130 S HA 0.073 4.543 4.470 0.000 0.000 0.205 130 S C 2.168 176.853 174.600 0.143 0.000 1.346 130 S CA 0.324 58.574 58.200 0.085 0.000 1.084 130 S CB -1.030 62.201 63.200 0.052 0.000 0.767 130 S HN 0.421 nan 8.310 nan 0.000 0.423 131 G N 1.109 110.027 108.800 0.198 0.000 2.790 131 G HA2 -0.060 3.900 3.960 0.000 0.000 0.220 131 G HA3 -0.060 3.900 3.960 0.000 0.000 0.220 131 G C 0.645 175.734 174.900 0.315 0.000 1.095 131 G CA 1.206 46.425 45.100 0.198 0.000 0.713 131 G HN 0.853 nan 8.290 nan 0.000 0.603 132 T N -0.405 114.360 114.554 0.351 0.000 2.819 132 T HA 0.036 4.386 4.350 0.000 0.000 0.320 132 T C 0.247 175.026 174.700 0.131 0.000 1.044 132 T CA 0.586 62.791 62.100 0.176 0.000 1.135 132 T CB 0.624 69.502 68.868 0.016 0.000 1.089 132 T HN 0.534 nan 8.240 nan 0.000 0.502 133 Q N 0.827 120.674 119.800 0.079 0.000 2.306 133 Q HA 0.366 4.706 4.340 0.000 0.000 0.265 133 Q C -0.302 175.695 176.000 -0.005 0.000 1.022 133 Q CA -0.997 54.833 55.803 0.046 0.000 0.853 133 Q CB 1.121 29.891 28.738 0.052 0.000 1.327 133 Q HN 0.556 nan 8.270 nan 0.000 0.449 134 K N 1.358 121.750 120.400 -0.014 0.000 2.355 134 K HA 0.073 4.393 4.320 0.000 0.000 0.270 134 K C 0.306 176.869 176.600 -0.061 0.000 1.003 134 K CA 0.354 56.609 56.287 -0.054 0.000 0.957 134 K CB 0.783 33.253 32.500 -0.050 0.000 0.939 134 K HN 0.795 nan 8.250 nan 0.000 0.482 135 T N 2.655 117.130 114.554 -0.131 0.000 2.732 135 T HA -0.092 4.258 4.350 0.000 0.000 0.261 135 T C 0.139 174.846 174.700 0.011 0.000 1.040 135 T CA 0.920 62.968 62.100 -0.085 0.000 1.145 135 T CB -0.379 68.370 68.868 -0.199 0.000 0.866 135 T HN 0.832 nan 8.240 nan 0.000 0.427 136 H N -1.502 117.569 119.070 0.001 0.000 3.016 136 H HA 0.246 4.802 4.556 0.000 0.000 0.289 136 H C -0.215 175.115 175.328 0.003 0.000 1.224 136 H CA -0.365 55.684 56.048 0.002 0.000 1.485 136 H CB 0.630 30.393 29.762 0.001 0.000 1.999 136 H HN -0.105 nan 8.280 nan 0.000 0.511 137 E N 1.900 122.168 120.200 0.114 0.000 3.976 137 E HA -0.355 3.995 4.350 0.000 0.000 0.203 137 E C 0.228 176.836 176.600 0.015 0.000 1.242 137 E CA 3.113 59.562 56.400 0.082 0.000 2.105 137 E CB -1.135 28.648 29.700 0.138 0.000 1.885 137 E HN 0.887 nan 8.360 nan 0.000 0.268 138 N N -0.544 118.161 118.700 0.009 0.000 2.240 138 N HA 0.383 5.123 4.740 0.000 0.000 0.240 138 N C 0.074 175.515 175.510 -0.115 0.000 1.277 138 N CA 0.426 53.452 53.050 -0.040 0.000 0.873 138 N CB 1.447 39.938 38.487 0.007 0.000 1.222 138 N HN 0.297 nan 8.380 nan 0.000 0.507 139 G N 0.153 108.756 108.800 -0.329 0.000 2.527 139 G HA2 0.520 4.480 3.960 0.000 0.000 0.248 139 G HA3 0.520 4.480 3.960 0.000 0.000 0.248 139 G C 0.674 175.406 174.900 -0.280 0.000 1.231 139 G CA -0.126 44.699 45.100 -0.459 0.000 0.838 139 G HN 0.272 nan 8.290 nan 0.000 0.570 140 A N 0.665 123.386 122.820 -0.164 0.000 2.180 140 A HA 0.562 4.882 4.320 0.000 0.000 0.287 140 A C 1.228 178.750 177.584 -0.103 0.000 1.417 140 A CA 0.707 52.688 52.037 -0.093 0.000 0.858 140 A CB -0.668 18.302 19.000 -0.050 0.000 1.208 140 A HN 1.519 nan 8.150 nan 0.000 0.522 141 G N -1.457 107.299 108.800 -0.074 0.000 2.412 141 G HA2 0.483 4.443 3.960 0.000 0.000 0.318 141 G HA3 0.483 4.443 3.960 0.000 0.000 0.318 141 G C -0.239 174.599 174.900 -0.103 0.000 1.146 141 G CA -0.498 44.550 45.100 -0.086 0.000 0.882 141 G HN 0.777 nan 8.290 nan 0.000 0.501 142 K N 2.788 123.128 120.400 -0.099 0.000 2.378 142 K HA 0.191 4.511 4.320 0.000 0.000 0.288 142 K C -1.765 174.735 176.600 -0.168 0.000 1.057 142 K CA -1.105 55.126 56.287 -0.094 0.000 0.971 142 K CB 0.637 33.102 32.500 -0.058 0.000 0.975 142 K HN 0.245 nan 8.250 nan 0.000 0.475 143 P HA 0.016 nan 4.420 nan 0.000 0.274 143 P C -0.233 176.953 177.300 -0.190 0.000 1.260 143 P CA -0.215 62.771 63.100 -0.189 0.000 0.793 143 P CB 0.568 32.200 31.700 -0.114 0.000 1.048 144 I N 0.668 121.123 120.570 -0.192 0.000 2.618 144 I HA 0.083 4.253 4.170 0.000 0.000 0.284 144 I C 1.093 177.193 176.117 -0.028 0.000 1.146 144 I CA 0.711 61.946 61.300 -0.109 0.000 1.425 144 I CB -0.304 37.664 38.000 -0.053 0.000 1.383 144 I HN 0.436 nan 8.210 nan 0.000 0.562 145 Q N 4.807 124.612 119.800 0.009 0.000 2.738 145 Q HA 0.753 5.093 4.340 0.000 0.000 0.301 145 Q C -0.522 175.515 176.000 0.062 0.000 0.901 145 Q CA -0.906 54.916 55.803 0.033 0.000 0.756 145 Q CB 2.176 30.919 28.738 0.007 0.000 1.463 145 Q HN 0.893 nan 8.270 nan 0.000 0.432 146 G N 0.248 109.089 108.800 0.068 0.000 2.525 146 G HA2 -0.071 3.889 3.960 0.000 0.000 0.685 146 G HA3 -0.071 3.889 3.960 0.000 0.000 0.685 146 G C -0.776 174.203 174.900 0.132 0.000 1.290 146 G CA -0.518 44.634 45.100 0.087 0.000 0.915 146 G HN 0.863 nan 8.290 nan 0.000 0.548 147 S N 0.768 116.564 115.700 0.160 0.000 3.129 147 S HA 0.232 4.702 4.470 0.000 0.000 0.371 147 S C 0.623 175.346 174.600 0.205 0.000 1.196 147 S CA 1.438 59.743 58.200 0.175 0.000 0.989 147 S CB -0.454 62.963 63.200 0.362 0.000 0.695 147 S HN 1.547 nan 8.310 nan 0.000 0.499 148 N N 1.173 119.913 118.700 0.067 0.000 2.284 148 N HA 0.722 5.462 4.740 0.000 0.000 0.289 148 N C -1.465 174.077 175.510 0.052 0.000 1.179 148 N CA -0.984 52.085 53.050 0.032 0.000 0.774 148 N CB 0.910 39.413 38.487 0.027 0.000 1.548 148 N HN 0.379 nan 8.380 nan 0.000 0.473 149 F N 0.742 120.498 119.950 -0.324 0.000 2.607 149 F HA 0.457 4.984 4.527 0.000 0.000 0.322 149 F C -1.687 173.866 175.800 -0.413 0.000 1.176 149 F CA -0.332 57.549 58.000 -0.199 0.000 0.977 149 F CB 1.361 40.331 39.000 -0.049 0.000 1.242 149 F HN 0.555 nan 8.300 nan 0.000 0.465 150 H N 6.838 125.708 119.070 -0.334 0.000 2.589 150 H HA 0.608 5.164 4.556 0.000 0.000 0.351 150 H C -1.499 173.593 175.328 -0.394 0.000 1.074 150 H CA -0.547 55.352 56.048 -0.248 0.000 1.203 150 H CB 2.299 32.028 29.762 -0.055 0.000 1.558 150 H HN 0.697 nan 8.280 nan 0.000 0.522 151 F N 4.074 123.869 119.950 -0.258 0.000 2.741 151 F HA 0.562 5.089 4.527 0.000 0.000 0.311 151 F C -2.260 173.705 175.800 0.274 0.000 1.149 151 F CA -1.169 56.752 58.000 -0.132 0.000 0.930 151 F CB 1.523 40.241 39.000 -0.469 0.000 1.312 151 F HN 0.453 nan 8.300 nan 0.000 0.450 152 F N 1.252 120.389 119.950 -1.356 0.000 2.900 152 F HA 0.935 5.462 4.527 -0.000 0.000 0.321 152 F C -1.800 173.587 175.800 -0.688 0.000 1.160 152 F CA -0.735 56.804 58.000 -0.767 0.000 0.890 152 F CB 0.916 39.827 39.000 -0.148 0.000 1.334 152 F HN 1.162 nan 8.300 nan 0.000 0.459 153 A N 0.784 123.733 122.820 0.215 0.000 2.608 153 A HA 0.761 5.081 4.320 0.000 0.000 0.292 153 A C -2.398 175.458 177.584 0.454 0.000 1.066 153 A CA -0.650 51.513 52.037 0.210 0.000 0.676 153 A CB 1.560 20.649 19.000 0.148 0.000 1.277 153 A HN 1.459 nan 8.150 nan 0.000 0.413 154 V N 0.437 120.569 119.914 0.364 0.000 2.686 154 V HA 0.873 4.993 4.120 0.000 0.000 0.306 154 V C 0.377 176.592 176.094 0.201 0.000 1.065 154 V CA 0.423 62.900 62.300 0.295 0.000 0.894 154 V CB 1.882 33.920 31.823 0.359 0.000 1.004 154 V HN 1.912 nan 8.190 nan 0.000 0.424 155 G N 2.079 110.981 108.800 0.171 0.000 2.646 155 G HA2 0.520 4.480 3.960 0.000 0.000 0.291 155 G HA3 0.520 4.480 3.960 0.000 0.000 0.291 155 G C 0.385 175.388 174.900 0.172 0.000 1.445 155 G CA 0.116 45.293 45.100 0.129 0.000 0.814 155 G HN 0.940 nan 8.290 nan 0.000 0.495 156 G N -0.989 107.885 108.800 0.124 0.000 2.920 156 G HA2 0.439 4.399 3.960 0.000 0.000 0.208 156 G HA3 0.439 4.399 3.960 0.000 0.000 0.208 156 G C 0.436 175.411 174.900 0.125 0.000 1.159 156 G CA 1.027 46.228 45.100 0.169 0.000 0.784 156 G HN 0.963 nan 8.290 nan 0.000 0.535 157 E N -0.878 119.212 120.200 -0.184 0.000 2.447 157 E HA 0.371 4.721 4.350 0.000 0.000 0.279 157 E C -3.308 172.635 176.600 -1.094 0.000 1.053 157 E CA -2.096 53.919 56.400 -0.642 0.000 0.840 157 E CB 0.733 30.271 29.700 -0.269 0.000 1.409 157 E HN -0.130 nan 8.360 nan 0.000 0.461 158 P HA 0.074 nan 4.420 nan 0.000 0.270 158 P C -0.567 176.509 177.300 -0.373 0.000 1.223 158 P CA -0.561 62.113 63.100 -0.710 0.000 0.785 158 P CB 0.299 31.737 31.700 -0.437 0.000 0.923 159 L N 1.826 122.887 121.223 -0.270 0.000 2.410 159 L HA 0.133 4.473 4.340 0.000 0.000 0.273 159 L C 0.013 176.718 176.870 -0.275 0.000 1.152 159 L CA 0.461 55.173 54.840 -0.213 0.000 0.855 159 L CB -0.284 41.673 42.059 -0.169 0.000 1.129 159 L HN 0.313 nan 8.230 nan 0.000 0.463 160 E N 5.718 125.787 120.200 -0.219 0.000 2.174 160 E HA 0.434 4.784 4.350 0.000 0.000 0.282 160 E C -0.801 175.666 176.600 -0.223 0.000 0.992 160 E CA -0.378 55.899 56.400 -0.206 0.000 0.803 160 E CB 1.201 30.825 29.700 -0.127 0.000 1.090 160 E HN 0.551 nan 8.360 nan 0.000 0.396 161 L N 1.901 122.980 121.223 -0.240 0.000 2.397 161 L HA 0.568 4.908 4.340 0.000 0.000 0.266 161 L C -0.267 176.633 176.870 0.049 0.000 1.040 161 L CA -1.150 53.599 54.840 -0.151 0.000 0.800 161 L CB 0.992 42.896 42.059 -0.259 0.000 1.324 161 L HN 0.425 nan 8.230 nan 0.000 0.469 162 Q N -0.066 119.853 119.800 0.197 0.000 2.295 162 Q HA 0.536 4.876 4.340 0.000 0.000 0.268 162 Q C -1.142 174.983 176.000 0.208 0.000 1.010 162 Q CA -0.315 55.606 55.803 0.196 0.000 0.856 162 Q CB 1.995 30.769 28.738 0.061 0.000 1.349 162 Q HN 0.700 nan 8.270 nan 0.000 0.412 163 G N 1.469 110.334 108.800 0.109 0.000 2.367 163 G HA2 0.708 4.668 3.960 0.000 0.000 0.314 163 G HA3 0.708 4.668 3.960 0.000 0.000 0.314 163 G C -1.215 173.599 174.900 -0.144 0.000 1.130 163 G CA -0.490 44.400 45.100 -0.350 0.000 0.864 163 G HN 0.580 nan 8.290 nan 0.000 0.486 164 V N 2.126 121.890 119.914 -0.249 0.000 2.924 164 V HA 0.620 4.740 4.120 0.000 0.000 0.300 164 V C -0.656 175.330 176.094 -0.180 0.000 1.227 164 V CA -0.625 61.599 62.300 -0.128 0.000 0.954 164 V CB 1.687 33.452 31.823 -0.097 0.000 1.055 164 V HN 1.072 nan 8.190 nan 0.000 0.429 165 L N 1.901 123.065 121.223 -0.099 0.000 2.540 165 L HA 1.103 5.443 4.340 0.000 0.000 0.256 165 L C -0.373 176.487 176.870 -0.017 0.000 1.001 165 L CA -0.824 53.968 54.840 -0.081 0.000 0.843 165 L CB 1.963 43.979 42.059 -0.072 0.000 1.436 165 L HN 0.750 nan 8.230 nan 0.000 0.410 166 A N 1.630 124.430 122.820 -0.033 0.000 2.309 166 A HA 0.680 5.000 4.320 0.000 0.000 0.298 166 A C 0.181 177.741 177.584 -0.040 0.000 1.165 166 A CA 0.030 52.054 52.037 -0.021 0.000 0.821 166 A CB 0.181 19.145 19.000 -0.059 0.000 1.102 166 A HN 1.286 nan 8.150 nan 0.000 0.500 167 N N 0.431 119.141 118.700 0.017 0.000 2.531 167 N HA -0.221 4.519 4.740 0.000 0.000 0.279 167 N C -0.132 175.372 175.510 -0.011 0.000 1.267 167 N CA 1.156 54.176 53.050 -0.049 0.000 0.663 167 N CB -1.603 36.657 38.487 -0.379 0.000 0.886 167 N HN 1.006 nan 8.380 nan 0.000 0.544 168 Y N 0.931 121.241 120.300 0.016 0.000 2.574 168 Y HA 0.155 4.705 4.550 0.000 0.000 0.294 168 Y C 1.513 177.410 175.900 -0.005 0.000 1.142 168 Y CA 0.815 58.922 58.100 0.012 0.000 1.314 168 Y CB -0.172 38.310 38.460 0.037 0.000 0.991 168 Y HN 0.362 nan 8.280 nan 0.000 0.555 169 R N 0.389 120.576 120.500 -0.522 0.000 2.363 169 R HA 0.155 4.495 4.340 0.000 0.000 0.236 169 R C -0.080 176.052 176.300 -0.279 0.000 0.966 169 R CA 0.175 56.029 56.100 -0.411 0.000 1.100 169 R CB -0.317 29.725 30.300 -0.429 0.000 1.125 169 R HN 0.108 nan 8.270 nan 0.000 0.514 170 T N 1.812 116.180 114.554 -0.311 0.000 2.779 170 T HA 0.120 4.470 4.350 0.000 0.000 0.296 170 T C 0.069 174.427 174.700 -0.570 0.000 0.938 170 T CA -0.152 61.663 62.100 -0.474 0.000 1.119 170 T CB 0.732 69.215 68.868 -0.642 0.000 0.891 170 T HN 0.065 nan 8.240 nan 0.000 0.526 171 K N 3.348 123.491 120.400 -0.430 0.000 2.316 171 K HA 0.230 4.550 4.320 0.000 0.000 0.289 171 K C -0.856 175.532 176.600 -0.354 0.000 1.070 171 K CA -0.306 55.809 56.287 -0.287 0.000 0.928 171 K CB 0.416 32.822 32.500 -0.157 0.000 1.039 171 K HN 0.497 nan 8.250 nan 0.000 0.480 172 Y N 2.895 123.178 120.300 -0.028 0.000 2.320 172 Y HA 0.220 4.770 4.550 0.000 0.000 0.334 172 Y C -1.730 174.164 175.900 -0.009 0.000 1.055 172 Y CA -2.555 55.534 58.100 -0.018 0.000 1.143 172 Y CB 0.406 38.855 38.460 -0.018 0.000 1.193 172 Y HN 0.526 nan 8.280 nan 0.000 0.477 173 P HA -0.085 nan 4.420 nan 0.000 0.271 173 P C 0.056 177.406 177.300 0.083 0.000 1.212 173 P CA 0.618 63.783 63.100 0.108 0.000 0.788 173 P CB 0.798 32.566 31.700 0.113 0.000 0.865 174 A N 1.698 124.547 122.820 0.048 0.000 1.897 174 A HA -0.137 4.183 4.320 0.000 0.000 0.215 174 A C 1.627 179.218 177.584 0.012 0.000 1.181 174 A CA 1.124 53.178 52.037 0.029 0.000 0.620 174 A CB -0.708 18.303 19.000 0.020 0.000 0.821 174 A HN 0.523 nan 8.150 nan 0.000 0.443 175 Q N 0.726 120.533 119.800 0.012 0.000 2.431 175 Q HA 0.007 4.347 4.340 0.000 0.000 0.210 175 Q C 0.201 176.183 176.000 -0.030 0.000 0.958 175 Q CA 0.909 56.709 55.803 -0.006 0.000 0.957 175 Q CB -0.625 28.117 28.738 0.006 0.000 1.007 175 Q HN 0.761 nan 8.270 nan 0.000 0.511 176 T N -3.509 111.026 114.554 -0.031 0.000 2.908 176 T HA 0.588 4.938 4.350 0.000 0.000 0.290 176 T C -0.121 174.497 174.700 -0.136 0.000 1.034 176 T CA -0.804 61.250 62.100 -0.077 0.000 1.010 176 T CB 2.161 71.014 68.868 -0.026 0.000 1.068 176 T HN -0.167 nan 8.240 nan 0.000 0.481 177 V N 3.255 123.006 119.914 -0.271 0.000 2.370 177 V HA 0.659 4.779 4.120 0.000 0.000 0.279 177 V C 0.717 176.813 176.094 0.003 0.000 1.029 177 V CA -0.544 61.568 62.300 -0.313 0.000 0.870 177 V CB 0.538 31.802 31.823 -0.930 0.000 0.984 177 V HN 1.280 nan 8.190 nan 0.000 0.451 178 T N 3.232 117.848 114.554 0.105 0.000 2.887 178 T HA 0.674 5.024 4.350 0.000 0.000 0.292 178 T C -3.092 171.697 174.700 0.148 0.000 1.087 178 T CA -2.502 59.666 62.100 0.113 0.000 1.009 178 T CB 2.003 70.716 68.868 -0.259 0.000 1.203 178 T HN 0.343 nan 8.240 nan 0.000 0.518 179 P HA 0.270 nan 4.420 nan 0.000 0.268 179 P C -0.607 176.523 177.300 -0.284 0.000 1.204 179 P CA -0.326 62.468 63.100 -0.509 0.000 0.768 179 P CB 0.343 31.355 31.700 -1.146 0.000 0.842 180 K N 3.076 123.404 120.400 -0.120 0.000 2.172 180 K HA 0.235 4.555 4.320 0.000 0.000 0.276 180 K C 0.197 176.851 176.600 0.090 0.000 1.013 180 K CA -0.351 55.949 56.287 0.021 0.000 0.913 180 K CB 0.144 32.697 32.500 0.088 0.000 1.055 180 K HN 0.495 nan 8.250 nan 0.000 0.461 181 N N 0.388 119.143 118.700 0.092 0.000 2.753 181 N HA -0.203 4.537 4.740 0.000 0.000 0.252 181 N C -0.609 175.006 175.510 0.176 0.000 1.071 181 N CA 0.246 53.372 53.050 0.127 0.000 0.690 181 N CB -0.506 38.058 38.487 0.129 0.000 0.906 181 N HN 0.732 nan 8.380 nan 0.000 0.552 182 A N 0.818 123.731 122.820 0.154 0.000 2.507 182 A HA 0.449 4.769 4.320 0.000 0.000 0.235 182 A C 1.029 178.727 177.584 0.190 0.000 1.070 182 A CA 1.250 53.417 52.037 0.218 0.000 0.768 182 A CB 0.447 19.611 19.000 0.274 0.000 1.011 182 A HN 0.543 nan 8.150 nan 0.000 0.502 183 T N -2.794 111.745 114.554 -0.025 0.000 2.718 183 T HA 0.418 4.768 4.350 0.000 0.000 0.296 183 T C 0.691 174.739 174.700 -1.086 0.000 1.183 183 T CA 0.070 61.946 62.100 -0.374 0.000 1.014 183 T CB 0.332 69.085 68.868 -0.191 0.000 1.406 183 T HN 0.862 nan 8.240 nan 0.000 0.507 184 V N 0.715 119.984 119.914 -1.074 0.000 2.515 184 V HA -0.012 4.108 4.120 0.000 0.000 0.250 184 V C 2.149 178.004 176.094 -0.399 0.000 1.058 184 V CA 1.874 63.612 62.300 -0.936 0.000 1.064 184 V CB -1.136 30.448 31.823 -0.398 0.000 0.675 184 V HN 0.839 nan 8.190 nan 0.000 0.461 185 D N 0.813 121.042 120.400 -0.285 0.000 2.263 185 D HA -0.107 4.533 4.640 0.000 0.000 0.208 185 D C 2.283 178.514 176.300 -0.114 0.000 0.971 185 D CA 1.458 55.362 54.000 -0.160 0.000 0.867 185 D CB -0.273 40.440 40.800 -0.145 0.000 0.929 185 D HN 0.444 nan 8.370 nan 0.000 0.492 186 S N 0.228 115.873 115.700 -0.092 0.000 2.481 186 S HA -0.089 4.381 4.470 0.000 0.000 0.231 186 S C 1.657 176.275 174.600 0.029 0.000 0.996 186 S CA 0.374 58.600 58.200 0.044 0.000 0.942 186 S CB -0.039 63.289 63.200 0.213 0.000 0.768 186 S HN 0.358 nan 8.310 nan 0.000 0.520 187 Q N 0.663 120.469 119.800 0.010 0.000 2.436 187 Q HA -0.053 4.287 4.340 0.000 0.000 0.209 187 Q C 1.326 177.330 176.000 0.006 0.000 0.965 187 Q CA 0.632 56.462 55.803 0.045 0.000 0.910 187 Q CB 0.060 28.859 28.738 0.101 0.000 0.980 187 Q HN 0.804 nan 8.270 nan 0.000 0.491 188 Q N -1.720 118.069 119.800 -0.019 0.000 3.224 188 Q HA 0.299 4.639 4.340 0.000 0.000 0.357 188 Q C -0.489 175.487 176.000 -0.041 0.000 0.848 188 Q CA -0.806 54.981 55.803 -0.027 0.000 0.841 188 Q CB 0.302 29.024 28.738 -0.026 0.000 1.776 188 Q HN -0.029 nan 8.270 nan 0.000 0.406 189 M N 2.923 122.495 119.600 -0.046 0.000 2.869 189 M HA 0.192 4.672 4.480 0.000 0.000 0.299 189 M C -1.016 175.226 176.300 -0.096 0.000 1.508 189 M CA 0.465 55.731 55.300 -0.057 0.000 1.551 189 M CB -1.285 31.289 32.600 -0.043 0.000 1.384 189 M HN 0.575 nan 8.290 nan 0.000 0.491 190 N N 2.075 120.693 118.700 -0.136 0.000 2.558 190 N HA 0.111 4.851 4.740 0.000 0.000 0.233 190 N C 0.117 175.426 175.510 -0.335 0.000 1.038 190 N CA -0.165 52.719 53.050 -0.276 0.000 0.934 190 N CB 0.691 38.920 38.487 -0.430 0.000 1.175 190 N HN 0.646 nan 8.380 nan 0.000 0.512 191 T N 0.722 115.151 114.554 -0.208 0.000 3.093 191 T HA -0.116 4.234 4.350 0.000 0.000 0.270 191 T C 0.593 175.202 174.700 -0.152 0.000 1.170 191 T CA 0.720 62.735 62.100 -0.142 0.000 1.072 191 T CB -0.002 68.811 68.868 -0.092 0.000 0.863 191 T HN 0.526 nan 8.240 nan 0.000 0.562 192 D N 0.610 120.828 120.400 -0.303 0.000 2.305 192 D HA -0.022 4.618 4.640 0.000 0.000 0.206 192 D C 0.721 177.039 176.300 0.030 0.000 0.974 192 D CA 0.613 54.512 54.000 -0.167 0.000 0.871 192 D CB -0.102 40.586 40.800 -0.187 0.000 0.947 192 D HN 0.457 nan 8.370 nan 0.000 0.516 193 H N 1.387 120.478 119.070 0.036 0.000 3.001 193 H HA 0.172 4.728 4.556 0.000 0.000 0.248 193 H C 0.172 175.614 175.328 0.190 0.000 1.663 193 H CA 0.117 56.219 56.048 0.090 0.000 1.258 193 H CB -0.517 29.216 29.762 -0.049 0.000 1.547 193 H HN -0.177 nan 8.280 nan 0.000 0.557 194 K N 1.088 121.636 120.400 0.246 0.000 2.172 194 K HA 0.731 5.051 4.320 0.000 0.000 0.276 194 K C 0.187 176.887 176.600 0.168 0.000 1.013 194 K CA -0.454 55.935 56.287 0.171 0.000 0.913 194 K CB 2.437 34.981 32.500 0.073 0.000 1.055 194 K HN 0.388 nan 8.250 nan 0.000 0.461 195 A N 1.232 124.094 122.820 0.070 0.000 2.557 195 A HA 0.643 4.963 4.320 0.000 0.000 0.292 195 A C -1.581 175.844 177.584 -0.265 0.000 1.139 195 A CA -0.706 51.272 52.037 -0.098 0.000 0.665 195 A CB 1.698 20.544 19.000 -0.256 0.000 1.285 195 A HN 0.393 nan 8.150 nan 0.000 0.433 196 V N 0.622 120.336 119.914 -0.333 0.000 2.577 196 V HA 0.622 4.742 4.120 0.000 0.000 0.303 196 V C -1.163 174.545 176.094 -0.643 0.000 1.042 196 V CA -0.702 61.355 62.300 -0.404 0.000 0.872 196 V CB 1.387 33.066 31.823 -0.240 0.000 0.998 196 V HN 1.321 nan 8.190 nan 0.000 0.423 197 L N 7.246 127.991 121.223 -0.798 0.000 2.617 197 L HA 0.410 4.750 4.340 0.000 0.000 0.282 197 L C 0.639 177.248 176.870 -0.435 0.000 1.174 197 L CA 0.923 55.180 54.840 -0.971 0.000 1.016 197 L CB -0.051 41.576 42.059 -0.720 0.000 1.337 197 L HN 0.900 nan 8.230 nan 0.000 0.460 198 D N 1.316 121.569 120.400 -0.245 0.000 2.469 198 D HA 0.148 4.788 4.640 0.000 0.000 0.213 198 D C 0.032 176.390 176.300 0.096 0.000 1.135 198 D CA -0.144 53.849 54.000 -0.011 0.000 0.834 198 D CB 0.205 41.015 40.800 0.016 0.000 1.009 198 D HN 0.222 nan 8.370 nan 0.000 0.507 199 K N 1.055 121.584 120.400 0.214 0.000 2.601 199 K HA 0.319 4.639 4.320 0.000 0.000 0.249 199 K C -1.746 174.962 176.600 0.179 0.000 0.966 199 K CA -0.592 55.798 56.287 0.172 0.000 0.827 199 K CB 1.776 34.350 32.500 0.124 0.000 1.178 199 K HN -0.115 nan 8.250 nan 0.000 0.437 200 D N 2.997 123.458 120.400 0.102 0.000 2.423 200 D HA 0.051 4.691 4.640 0.000 0.000 0.238 200 D C -0.283 176.080 176.300 0.105 0.000 1.142 200 D CA 1.084 55.145 54.000 0.102 0.000 0.884 200 D CB 0.332 41.168 40.800 0.060 0.000 1.199 200 D HN 0.760 nan 8.370 nan 0.000 0.438 201 N N 1.661 120.437 118.700 0.126 0.000 2.671 201 N HA -0.285 4.455 4.740 0.000 0.000 0.261 201 N C -0.455 175.106 175.510 0.085 0.000 1.053 201 N CA 0.493 53.607 53.050 0.107 0.000 0.732 201 N CB -0.740 37.792 38.487 0.075 0.000 0.887 201 N HN 0.454 nan 8.380 nan 0.000 0.546 202 A N 0.683 123.573 122.820 0.117 0.000 1.633 202 A HA 0.171 4.491 4.320 0.000 0.000 0.212 202 A C -0.486 177.051 177.584 -0.078 0.000 1.823 202 A CA -0.075 51.945 52.037 -0.028 0.000 1.343 202 A CB 0.150 19.074 19.000 -0.127 0.000 1.309 202 A HN 0.314 nan 8.150 nan 0.000 0.404 203 Y N 2.827 123.115 120.300 -0.019 0.000 2.425 203 Y HA 0.386 4.936 4.550 0.000 0.000 0.347 203 Y C -2.309 173.715 175.900 0.207 0.000 0.976 203 Y CA -2.542 55.545 58.100 -0.021 0.000 1.190 203 Y CB 0.574 38.827 38.460 -0.345 0.000 1.136 203 Y HN 0.215 nan 8.280 nan 0.000 0.517 204 P HA -0.043 nan 4.420 nan 0.000 0.271 204 P C 0.962 178.436 177.300 0.291 0.000 1.220 204 P CA 0.080 63.305 63.100 0.208 0.000 0.768 204 P CB 1.702 33.430 31.700 0.046 0.000 0.848 205 V N 2.343 122.287 119.914 0.050 0.000 2.469 205 V HA -0.253 3.867 4.120 0.000 0.000 0.251 205 V C 1.816 177.846 176.094 -0.106 0.000 1.064 205 V CA 2.125 64.318 62.300 -0.177 0.000 1.066 205 V CB -1.841 29.630 31.823 -0.587 0.000 0.667 205 V HN 0.607 nan 8.190 nan 0.000 0.461 206 E N -0.796 119.325 120.200 -0.132 0.000 2.526 206 E HA -0.034 4.316 4.350 0.000 0.000 0.198 206 E C 1.462 177.950 176.600 -0.187 0.000 1.091 206 E CA 0.999 57.298 56.400 -0.169 0.000 0.880 206 E CB -0.463 29.172 29.700 -0.107 0.000 0.873 206 E HN 0.681 nan 8.360 nan 0.000 0.527 207 C N -0.907 118.262 119.300 -0.217 0.000 3.545 207 C HA 0.330 4.790 4.460 0.000 0.000 0.368 207 C C -0.173 174.280 174.990 -0.895 0.000 1.400 207 C CA -0.762 57.883 59.018 -0.622 0.000 1.848 207 C CB -0.690 26.506 27.740 -0.907 0.000 2.576 207 C HN 0.494 nan 8.230 nan 0.000 0.683 208 W N 0.329 121.615 121.300 -0.025 0.000 2.967 208 W HA 0.697 5.357 4.660 0.000 0.000 0.342 208 W C -0.614 175.863 176.519 -0.070 0.000 1.162 208 W CA -0.687 56.613 57.345 -0.075 0.000 1.085 208 W CB 0.518 29.866 29.460 -0.187 0.000 1.460 208 W HN -0.146 nan 8.180 nan 0.000 0.584 209 V N -1.833 118.146 119.914 0.108 0.000 3.077 209 V HA 0.568 4.688 4.120 0.000 0.000 0.299 209 V C -2.815 173.182 176.094 -0.162 0.000 1.276 209 V CA -2.898 59.377 62.300 -0.042 0.000 0.993 209 V CB 1.611 33.400 31.823 -0.057 0.000 1.076 209 V HN 0.376 nan 8.190 nan 0.000 0.434 210 P HA 0.114 nan 4.420 nan 0.000 0.264 210 P C -0.893 176.227 177.300 -0.299 0.000 1.193 210 P CA 0.535 63.365 63.100 -0.449 0.000 0.763 210 P CB 0.609 31.731 31.700 -0.964 0.000 0.810 211 D N 5.677 125.970 120.400 -0.179 0.000 2.336 211 D HA 0.079 4.719 4.640 0.000 0.000 0.249 211 D C -1.133 175.153 176.300 -0.024 0.000 1.213 211 D CA -2.513 51.445 54.000 -0.070 0.000 0.870 211 D CB 0.619 41.398 40.800 -0.034 0.000 1.076 211 D HN 0.171 nan 8.370 nan 0.000 0.483 212 P HA -0.203 nan 4.420 nan 0.000 0.216 212 P C 1.159 178.507 177.300 0.080 0.000 1.150 212 P CA 1.053 64.232 63.100 0.132 0.000 0.837 212 P CB 0.031 31.808 31.700 0.127 0.000 0.786 213 S N 0.549 116.274 115.700 0.041 0.000 2.469 213 S HA -0.116 4.354 4.470 0.000 0.000 0.238 213 S C 1.620 176.233 174.600 0.022 0.000 0.998 213 S CA 1.066 59.282 58.200 0.026 0.000 0.957 213 S CB -0.861 62.347 63.200 0.013 0.000 0.764 213 S HN 0.440 nan 8.310 nan 0.000 0.514 214 K N -0.526 119.888 120.400 0.023 0.000 2.554 214 K HA 0.262 4.582 4.320 0.000 0.000 0.211 214 K C -0.414 176.193 176.600 0.012 0.000 1.226 214 K CA -0.485 55.809 56.287 0.012 0.000 1.025 214 K CB -0.025 32.473 32.500 -0.003 0.000 1.021 214 K HN 0.020 nan 8.250 nan 0.000 0.600 215 N N 2.640 121.364 118.700 0.040 0.000 2.671 215 N HA 0.016 4.756 4.740 0.000 0.000 0.274 215 N C -0.257 175.275 175.510 0.037 0.000 1.188 215 N CA 0.349 53.422 53.050 0.037 0.000 1.065 215 N CB 1.234 39.771 38.487 0.082 0.000 1.415 215 N HN 0.296 nan 8.380 nan 0.000 0.511 216 E N 0.500 120.707 120.200 0.013 0.000 2.299 216 E HA -0.028 4.322 4.350 0.000 0.000 0.193 216 E C 0.687 177.293 176.600 0.009 0.000 0.998 216 E CA 0.648 57.054 56.400 0.010 0.000 0.851 216 E CB 0.197 29.901 29.700 0.007 0.000 0.795 216 E HN 0.308 nan 8.360 nan 0.000 0.492 217 N N -0.163 118.541 118.700 0.007 0.000 2.282 217 N HA 0.033 4.773 4.740 0.000 0.000 0.240 217 N C -1.290 174.236 175.510 0.026 0.000 1.182 217 N CA -0.007 53.053 53.050 0.017 0.000 0.874 217 N CB 0.753 39.251 38.487 0.018 0.000 1.126 217 N HN 0.038 nan 8.380 nan 0.000 0.516 218 T N -1.742 112.829 114.554 0.028 0.000 2.883 218 T HA 0.576 4.926 4.350 0.000 0.000 0.301 218 T C -1.350 173.372 174.700 0.037 0.000 1.158 218 T CA -0.824 61.307 62.100 0.051 0.000 1.007 218 T CB 1.352 70.247 68.868 0.045 0.000 1.186 218 T HN -0.124 nan 8.240 nan 0.000 0.499 219 R N 2.028 122.544 120.500 0.026 0.000 2.562 219 R HA 0.582 4.922 4.340 0.000 0.000 0.298 219 R C -1.113 175.016 176.300 -0.286 0.000 0.961 219 R CA -0.645 55.345 56.100 -0.183 0.000 0.881 219 R CB 1.061 31.299 30.300 -0.104 0.000 1.159 219 R HN 0.888 nan 8.270 nan 0.000 0.450 220 Y N -0.389 119.445 120.300 -0.776 0.000 2.605 220 Y HA 0.849 5.399 4.550 0.000 0.000 0.343 220 Y C -1.305 173.851 175.900 -1.239 0.000 1.036 220 Y CA -1.632 56.013 58.100 -0.759 0.000 1.065 220 Y CB 1.604 39.959 38.460 -0.175 0.000 1.288 220 Y HN 0.371 nan 8.280 nan 0.000 0.481 221 F N 0.125 119.826 119.950 -0.415 0.000 2.650 221 F HA 0.782 5.309 4.527 -0.000 0.000 0.310 221 F C 0.014 175.711 175.800 -0.172 0.000 1.112 221 F CA -0.852 56.949 58.000 -0.331 0.000 0.986 221 F CB 2.362 41.001 39.000 -0.603 0.000 1.285 221 F HN 0.962 nan 8.300 nan 0.000 0.440 222 G N 0.128 109.121 108.800 0.322 0.000 2.547 222 G HA2 0.594 4.554 3.960 0.000 0.000 0.291 222 G HA3 0.594 4.554 3.960 0.000 0.000 0.291 222 G C -1.759 173.318 174.900 0.294 0.000 1.471 222 G CA -0.684 44.589 45.100 0.287 0.000 0.798 222 G HN 0.930 nan 8.290 nan 0.000 0.504 223 T N -1.510 113.170 114.554 0.211 0.000 3.170 223 T HA 0.532 4.882 4.350 0.000 0.000 0.315 223 T C -1.271 173.716 174.700 0.478 0.000 0.967 223 T CA -0.622 61.672 62.100 0.323 0.000 1.024 223 T CB 1.133 70.125 68.868 0.207 0.000 1.018 223 T HN 1.011 nan 8.240 nan 0.000 0.449 224 Y N 3.214 123.776 120.300 0.436 0.000 2.309 224 Y HA 0.563 5.113 4.550 -0.000 0.000 0.327 224 Y C -0.010 176.010 175.900 0.201 0.000 1.172 224 Y CA -0.255 58.057 58.100 0.353 0.000 1.280 224 Y CB 1.351 39.898 38.460 0.146 0.000 1.234 224 Y HN 0.798 nan 8.280 nan 0.000 0.512 225 T N 5.614 119.767 114.554 -0.668 0.000 3.296 225 T HA 0.320 4.670 4.350 0.000 0.000 0.333 225 T C 0.072 174.307 174.700 -0.775 0.000 1.280 225 T CA -0.352 61.435 62.100 -0.521 0.000 1.558 225 T CB -0.160 68.608 68.868 -0.166 0.000 0.929 225 T HN 1.022 nan 8.240 nan 0.000 0.596 226 G N 0.626 108.686 108.800 -1.235 0.000 2.491 226 G HA2 0.526 4.486 3.960 0.000 0.000 0.238 226 G HA3 0.526 4.486 3.960 0.000 0.000 0.238 226 G C 0.243 175.052 174.900 -0.153 0.000 1.277 226 G CA 0.126 44.906 45.100 -0.533 0.000 0.851 226 G HN 0.908 nan 8.290 nan 0.000 0.573 227 G N 0.432 109.222 108.800 -0.016 0.000 2.380 227 G HA2 0.258 4.218 3.960 0.000 0.000 0.305 227 G HA3 0.258 4.218 3.960 0.000 0.000 0.305 227 G C 0.133 175.059 174.900 0.045 0.000 1.672 227 G CA 0.095 45.203 45.100 0.013 0.000 0.904 227 G HN 0.610 nan 8.290 nan 0.000 0.686 228 E N 0.381 120.606 120.200 0.041 0.000 2.106 228 E HA -0.057 4.293 4.350 0.000 0.000 0.192 228 E C 0.767 177.385 176.600 0.029 0.000 0.984 228 E CA 1.224 57.647 56.400 0.037 0.000 0.806 228 E CB 0.008 29.725 29.700 0.029 0.000 0.750 228 E HN 0.532 nan 8.360 nan 0.000 0.458 229 N N 0.588 119.303 118.700 0.025 0.000 2.588 229 N HA 0.103 4.843 4.740 0.000 0.000 0.298 229 N C -0.627 174.894 175.510 0.019 0.000 1.718 229 N CA -0.065 52.997 53.050 0.020 0.000 0.888 229 N CB 1.594 40.089 38.487 0.014 0.000 1.389 229 N HN -0.101 nan 8.380 nan 0.000 0.491 230 V N 0.113 120.040 119.914 0.022 0.000 2.479 230 V HA 0.305 4.425 4.120 0.000 0.000 0.281 230 V C -2.092 174.016 176.094 0.024 0.000 1.031 230 V CA -1.602 60.707 62.300 0.016 0.000 1.038 230 V CB 0.367 32.191 31.823 0.001 0.000 0.981 230 V HN 0.109 nan 8.190 nan 0.000 0.478 231 P HA 0.321 nan 4.420 nan 0.000 0.276 231 P C -2.407 174.907 177.300 0.023 0.000 1.235 231 P CA -1.079 62.029 63.100 0.014 0.000 0.772 231 P CB 0.850 32.553 31.700 0.004 0.000 0.871 232 P HA 0.276 nan 4.420 nan 0.000 0.276 232 P C -0.981 176.315 177.300 -0.005 0.000 1.261 232 P CA -0.465 62.665 63.100 0.050 0.000 0.800 232 P CB 0.993 32.744 31.700 0.085 0.000 1.066 233 V N -0.011 119.886 119.914 -0.028 0.000 2.891 233 V HA 0.533 4.653 4.120 0.000 0.000 0.304 233 V C -0.309 175.664 176.094 -0.202 0.000 1.171 233 V CA -0.602 61.624 62.300 -0.123 0.000 0.943 233 V CB 1.706 33.471 31.823 -0.098 0.000 1.037 233 V HN 0.411 nan 8.190 nan 0.000 0.427 234 L N 3.333 124.349 121.223 -0.345 0.000 2.466 234 L HA 0.714 5.054 4.340 0.000 0.000 0.258 234 L C -1.298 175.275 176.870 -0.495 0.000 0.973 234 L CA -0.602 54.031 54.840 -0.346 0.000 0.826 234 L CB 2.835 44.756 42.059 -0.229 0.000 1.372 234 L HN 0.782 nan 8.230 nan 0.000 0.409 235 H N 1.540 120.556 119.070 -0.090 0.000 2.679 235 H HA 0.739 5.295 4.556 0.000 0.000 0.367 235 H C -1.178 174.090 175.328 -0.100 0.000 1.162 235 H CA -0.621 55.378 56.048 -0.081 0.000 1.181 235 H CB 2.745 32.466 29.762 -0.069 0.000 1.693 235 H HN 0.451 nan 8.280 nan 0.000 0.538 236 I N 1.275 121.868 120.570 0.039 0.000 2.499 236 I HA 0.515 4.685 4.170 0.000 0.000 0.288 236 I C -1.248 174.847 176.117 -0.037 0.000 1.048 236 I CA 0.063 61.339 61.300 -0.040 0.000 1.062 236 I CB 1.244 39.201 38.000 -0.071 0.000 1.238 236 I HN 0.709 nan 8.210 nan 0.000 0.426 237 T N 5.060 119.573 114.554 -0.069 0.000 3.159 237 T HA 0.227 4.577 4.350 0.000 0.000 0.343 237 T C -0.230 174.415 174.700 -0.092 0.000 1.364 237 T CA -0.750 61.308 62.100 -0.070 0.000 1.102 237 T CB 1.093 69.927 68.868 -0.057 0.000 1.263 237 T HN 0.659 nan 8.240 nan 0.000 0.477 238 N N 0.311 118.958 118.700 -0.088 0.000 2.327 238 N HA 0.018 4.758 4.740 0.000 0.000 0.231 238 N C 0.920 176.398 175.510 -0.053 0.000 1.130 238 N CA -0.226 52.772 53.050 -0.087 0.000 0.845 238 N CB 0.058 38.489 38.487 -0.092 0.000 1.073 238 N HN 0.716 nan 8.380 nan 0.000 0.496 239 T N -4.716 109.808 114.554 -0.051 0.000 3.044 239 T HA 0.507 4.857 4.350 0.000 0.000 0.260 239 T C 0.576 175.252 174.700 -0.039 0.000 1.019 239 T CA -0.283 61.794 62.100 -0.038 0.000 0.921 239 T CB 0.305 69.151 68.868 -0.037 0.000 1.053 239 T HN 0.280 nan 8.240 nan 0.000 0.533 240 A N 1.397 124.187 122.820 -0.050 0.000 2.317 240 A HA 0.726 5.046 4.320 0.000 0.000 0.327 240 A C -0.066 177.490 177.584 -0.047 0.000 1.178 240 A CA -0.592 51.413 52.037 -0.054 0.000 0.817 240 A CB 1.040 19.996 19.000 -0.074 0.000 1.189 240 A HN 0.312 nan 8.150 nan 0.000 0.489 241 T N 1.150 115.680 114.554 -0.040 0.000 2.912 241 T HA 0.686 5.036 4.350 0.000 0.000 0.288 241 T C -0.283 174.394 174.700 -0.038 0.000 1.030 241 T CA -0.377 61.704 62.100 -0.030 0.000 1.020 241 T CB 1.716 70.576 68.868 -0.015 0.000 1.056 241 T HN 0.557 nan 8.240 nan 0.000 0.480 242 T N 1.695 116.231 114.554 -0.030 0.000 2.841 242 T HA 0.547 4.897 4.350 0.000 0.000 0.283 242 T C -0.219 174.496 174.700 0.026 0.000 1.000 242 T CA -0.508 61.575 62.100 -0.027 0.000 0.977 242 T CB 1.280 70.103 68.868 -0.075 0.000 0.979 242 T HN 0.376 nan 8.240 nan 0.000 0.446 243 V N 4.603 124.543 119.914 0.043 0.000 2.567 243 V HA 0.328 4.448 4.120 0.000 0.000 0.289 243 V C 0.842 177.006 176.094 0.117 0.000 1.049 243 V CA -0.359 61.980 62.300 0.064 0.000 0.969 243 V CB 1.347 33.196 31.823 0.043 0.000 0.995 243 V HN 0.824 nan 8.190 nan 0.000 0.471 244 L N 3.761 125.050 121.223 0.109 0.000 2.664 244 L HA 0.283 4.623 4.340 0.000 0.000 0.233 244 L C 0.519 177.439 176.870 0.084 0.000 1.113 244 L CA 0.030 54.949 54.840 0.131 0.000 0.896 244 L CB 0.097 42.238 42.059 0.137 0.000 1.163 244 L HN 0.436 nan 8.230 nan 0.000 0.497 245 L N 1.899 123.159 121.223 0.061 0.000 2.490 245 L HA -0.008 4.332 4.340 0.000 0.000 0.274 245 L C 0.394 177.283 176.870 0.031 0.000 1.201 245 L CA 0.134 54.998 54.840 0.040 0.000 0.869 245 L CB 0.081 42.156 42.059 0.027 0.000 1.123 245 L HN 0.241 nan 8.230 nan 0.000 0.484 246 D N 2.084 122.497 120.400 0.021 0.000 2.425 246 D HA 0.007 4.647 4.640 0.000 0.000 0.274 246 D C 0.744 177.047 176.300 0.005 0.000 1.242 246 D CA -0.376 53.630 54.000 0.009 0.000 1.060 246 D CB 0.474 41.277 40.800 0.005 0.000 1.112 246 D HN 0.404 nan 8.370 nan 0.000 0.561 247 E N -1.227 118.973 120.200 -0.001 0.000 2.160 247 E HA -0.149 4.201 4.350 0.000 0.000 0.195 247 E C 1.537 178.137 176.600 0.000 0.000 0.991 247 E CA 1.319 57.718 56.400 -0.002 0.000 0.810 247 E CB -0.092 29.605 29.700 -0.005 0.000 0.742 247 E HN 0.355 nan 8.360 nan 0.000 0.466 248 Q N -0.775 119.026 119.800 0.001 0.000 2.280 248 Q HA 0.219 4.559 4.340 0.000 0.000 0.201 248 Q C 0.559 176.561 176.000 0.003 0.000 0.890 248 Q CA 0.614 56.418 55.803 0.001 0.000 0.947 248 Q CB 0.861 29.599 28.738 -0.000 0.000 1.081 248 Q HN 0.288 nan 8.270 nan 0.000 0.502 249 G N 1.234 110.038 108.800 0.006 0.000 2.291 249 G HA2 -0.202 3.758 3.960 0.000 0.000 0.271 249 G HA3 -0.202 3.758 3.960 0.000 0.000 0.271 249 G C -0.150 174.758 174.900 0.013 0.000 1.099 249 G CA 0.343 45.448 45.100 0.008 0.000 0.919 249 G HN 0.472 nan 8.290 nan 0.000 0.496 250 V N -1.331 118.594 119.914 0.018 0.000 2.760 250 V HA 1.002 5.122 4.120 0.000 0.000 0.309 250 V C 0.552 176.668 176.094 0.036 0.000 1.077 250 V CA 0.359 62.674 62.300 0.025 0.000 0.910 250 V CB 1.959 33.795 31.823 0.021 0.000 1.008 250 V HN 1.393 nan 8.190 nan 0.000 0.424 251 G N 3.885 112.715 108.800 0.050 0.000 2.537 251 G HA2 0.706 4.666 3.960 0.000 0.000 0.297 251 G HA3 0.706 4.666 3.960 0.000 0.000 0.297 251 G C -2.943 171.999 174.900 0.071 0.000 1.310 251 G CA -1.922 43.217 45.100 0.065 0.000 1.027 251 G HN 0.706 nan 8.290 nan 0.000 0.505 252 P HA 0.139 nan 4.420 nan 0.000 0.265 252 P C -0.500 176.863 177.300 0.104 0.000 1.193 252 P CA 0.267 63.419 63.100 0.087 0.000 0.765 252 P CB 0.542 32.304 31.700 0.103 0.000 0.823 253 L N 3.681 124.962 121.223 0.097 0.000 2.272 253 L HA 0.291 4.631 4.340 0.000 0.000 0.289 253 L C -0.106 176.847 176.870 0.138 0.000 1.032 253 L CA -0.752 54.156 54.840 0.113 0.000 0.810 253 L CB 0.951 43.059 42.059 0.081 0.000 1.205 253 L HN 0.366 nan 8.230 nan 0.000 0.422 254 C N 3.958 123.370 119.300 0.187 0.000 2.428 254 C HA 0.071 4.531 4.460 0.000 0.000 0.362 254 C C 1.761 176.861 174.990 0.182 0.000 1.114 254 C CA -0.657 58.486 59.018 0.207 0.000 1.473 254 C CB -1.235 26.654 27.740 0.249 0.000 2.003 254 C HN 0.877 nan 8.230 nan 0.000 0.526 255 K N 2.331 122.820 120.400 0.148 0.000 1.969 255 K HA -0.087 4.233 4.320 0.000 0.000 0.216 255 K C 1.200 177.872 176.600 0.120 0.000 1.048 255 K CA 1.546 57.904 56.287 0.119 0.000 0.948 255 K CB -0.119 32.444 32.500 0.106 0.000 0.726 255 K HN 0.709 nan 8.250 nan 0.000 0.442 256 A N 1.971 124.871 122.820 0.134 0.000 2.340 256 A HA 0.083 4.403 4.320 0.000 0.000 0.268 256 A C -0.726 176.940 177.584 0.137 0.000 1.100 256 A CA -0.495 51.612 52.037 0.117 0.000 0.803 256 A CB 0.296 19.372 19.000 0.127 0.000 1.043 256 A HN 0.224 nan 8.150 nan 0.000 0.488 257 D N 2.362 122.834 120.400 0.118 0.000 2.545 257 D HA 0.246 4.886 4.640 0.000 0.000 0.227 257 D C -0.457 175.876 176.300 0.055 0.000 1.150 257 D CA 0.788 54.879 54.000 0.151 0.000 1.046 257 D CB -0.077 40.844 40.800 0.202 0.000 1.098 257 D HN 0.298 nan 8.370 nan 0.000 0.502 258 S N 0.939 116.660 115.700 0.035 0.000 2.556 258 S HA 0.493 4.963 4.470 0.000 0.000 0.271 258 S C -1.054 173.464 174.600 -0.137 0.000 1.135 258 S CA -0.816 57.286 58.200 -0.163 0.000 0.858 258 S CB 2.430 65.448 63.200 -0.303 0.000 1.114 258 S HN 0.239 nan 8.310 nan 0.000 0.468 259 L N 2.601 123.635 121.223 -0.314 0.000 2.362 259 L HA 0.692 5.032 4.340 0.000 0.000 0.275 259 L C -2.116 174.599 176.870 -0.257 0.000 0.998 259 L CA -0.551 54.204 54.840 -0.142 0.000 0.820 259 L CB 0.740 42.699 42.059 -0.166 0.000 1.270 259 L HN 0.688 nan 8.230 nan 0.000 0.415 260 Y N 3.969 124.234 120.300 -0.058 0.000 2.393 260 Y HA 0.757 5.307 4.550 -0.000 0.000 0.341 260 Y C -0.199 175.658 175.900 -0.072 0.000 0.988 260 Y CA -1.003 57.057 58.100 -0.067 0.000 1.078 260 Y CB 2.067 40.504 38.460 -0.038 0.000 1.203 260 Y HN 0.315 nan 8.280 nan 0.000 0.453 261 V N 2.621 122.544 119.914 0.015 0.000 2.789 261 V HA 0.795 4.915 4.120 0.000 0.000 0.311 261 V C -0.954 175.146 176.094 0.010 0.000 1.073 261 V CA -0.767 61.466 62.300 -0.111 0.000 0.921 261 V CB 2.238 33.754 31.823 -0.511 0.000 1.009 261 V HN 0.870 nan 8.190 nan 0.000 0.426 262 S N 2.057 117.863 115.700 0.176 0.000 2.537 262 S HA 0.984 5.454 4.470 0.000 0.000 0.271 262 S C -0.641 174.266 174.600 0.513 0.000 1.148 262 S CA -0.312 58.077 58.200 0.315 0.000 0.868 262 S CB 2.070 65.468 63.200 0.331 0.000 1.115 262 S HN 1.517 nan 8.310 nan 0.000 0.461 263 A N 0.689 123.846 122.820 0.562 0.000 2.564 263 A HA 0.912 5.232 4.320 0.000 0.000 0.291 263 A C -1.875 176.039 177.584 0.550 0.000 1.102 263 A CA -0.858 51.539 52.037 0.600 0.000 0.660 263 A CB 1.127 20.437 19.000 0.518 0.000 1.283 263 A HN 1.304 nan 8.150 nan 0.000 0.430 264 V N 0.810 121.008 119.914 0.474 0.000 2.852 264 V HA 0.507 4.627 4.120 0.000 0.000 0.300 264 V C -1.748 174.468 176.094 0.205 0.000 1.205 264 V CA -0.649 61.807 62.300 0.260 0.000 0.940 264 V CB 2.323 34.235 31.823 0.148 0.000 1.047 264 V HN 0.878 nan 8.190 nan 0.000 0.429 265 D N 4.118 124.627 120.400 0.182 0.000 2.735 265 D HA 0.278 4.918 4.640 0.000 0.000 0.291 265 D C -0.665 175.734 176.300 0.164 0.000 1.205 265 D CA -0.270 53.904 54.000 0.289 0.000 0.777 265 D CB 1.666 42.693 40.800 0.378 0.000 1.234 265 D HN 0.298 nan 8.370 nan 0.000 0.520 266 I N 1.476 122.013 120.570 -0.054 0.000 2.471 266 I HA -0.032 4.138 4.170 0.000 0.000 0.294 266 I C 1.704 177.816 176.117 -0.010 0.000 1.123 266 I CA -0.073 61.207 61.300 -0.034 0.000 1.336 266 I CB 0.146 38.037 38.000 -0.182 0.000 1.430 266 I HN 0.333 nan 8.210 nan 0.000 0.533 267 C N 4.246 123.698 119.300 0.254 0.000 2.432 267 C HA 0.330 4.790 4.460 0.000 0.000 0.282 267 C C 1.485 176.622 174.990 0.246 0.000 1.388 267 C CA 0.804 60.040 59.018 0.363 0.000 1.777 267 C CB -1.780 26.130 27.740 0.282 0.000 1.882 267 C HN 1.043 nan 8.230 nan 0.000 0.520 268 G N -1.050 107.906 108.800 0.261 0.000 2.347 268 G HA2 0.228 4.188 3.960 0.000 0.000 0.224 268 G HA3 0.228 4.188 3.960 0.000 0.000 0.224 268 G C -1.751 173.357 174.900 0.348 0.000 1.318 268 G CA -0.763 44.507 45.100 0.283 0.000 1.016 268 G HN 0.102 nan 8.290 nan 0.000 0.469 269 L N 0.275 121.619 121.223 0.202 0.000 2.346 269 L HA 0.658 4.998 4.340 0.000 0.000 0.276 269 L C -0.963 175.977 176.870 0.118 0.000 1.006 269 L CA -0.821 54.089 54.840 0.116 0.000 0.817 269 L CB 2.030 44.072 42.059 -0.027 0.000 1.272 269 L HN 0.505 nan 8.230 nan 0.000 0.421 270 F N 2.010 121.954 119.950 -0.010 0.000 2.411 270 F HA 0.402 4.929 4.527 0.000 0.000 0.350 270 F C 0.015 175.789 175.800 -0.044 0.000 1.114 270 F CA -0.562 57.429 58.000 -0.013 0.000 1.135 270 F CB 1.273 40.272 39.000 -0.001 0.000 1.120 270 F HN 0.280 nan 8.300 nan 0.000 0.495 271 T N 6.486 121.271 114.554 0.385 0.000 2.770 271 T HA 0.279 4.629 4.350 0.000 0.000 0.297 271 T C 0.057 175.024 174.700 0.446 0.000 0.997 271 T CA -0.815 61.449 62.100 0.273 0.000 0.949 271 T CB 0.190 69.107 68.868 0.081 0.000 0.941 271 T HN 0.456 nan 8.240 nan 0.000 0.457 272 N N 1.789 120.695 118.700 0.343 0.000 2.371 272 N HA 0.043 4.783 4.740 0.000 0.000 0.243 272 N C 1.714 177.313 175.510 0.149 0.000 1.287 272 N CA 0.072 53.251 53.050 0.215 0.000 0.911 272 N CB 0.812 39.282 38.487 -0.028 0.000 1.142 272 N HN 0.591 nan 8.380 nan 0.000 0.451 273 T N -1.173 113.449 114.554 0.113 0.000 2.759 273 T HA -0.178 4.172 4.350 0.000 0.000 0.269 273 T C 1.870 176.590 174.700 0.033 0.000 1.042 273 T CA 1.813 63.951 62.100 0.065 0.000 1.140 273 T CB -0.410 68.484 68.868 0.043 0.000 0.864 273 T HN 0.593 nan 8.240 nan 0.000 0.455 274 S N 1.117 116.826 115.700 0.015 0.000 2.447 274 S HA 0.249 4.719 4.470 0.000 0.000 0.233 274 S C 2.114 176.716 174.600 0.004 0.000 1.006 274 S CA 0.694 58.894 58.200 0.000 0.000 0.957 274 S CB -0.725 62.463 63.200 -0.019 0.000 0.773 274 S HN 1.034 nan 8.310 nan 0.000 0.507 275 G N 1.020 109.830 108.800 0.016 0.000 2.179 275 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 275 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 275 G C 0.194 175.093 174.900 -0.002 0.000 0.990 275 G CA 0.020 45.128 45.100 0.013 0.000 0.646 275 G HN 0.866 nan 8.290 nan 0.000 0.517 276 T N -0.750 113.795 114.554 -0.015 0.000 2.849 276 T HA 0.675 5.025 4.350 0.000 0.000 0.284 276 T C -0.078 174.600 174.700 -0.037 0.000 1.004 276 T CA -0.111 61.965 62.100 -0.041 0.000 1.021 276 T CB 2.176 71.009 68.868 -0.059 0.000 1.013 276 T HN 0.410 nan 8.240 nan 0.000 0.527 277 Q N 0.514 120.267 119.800 -0.079 0.000 2.397 277 Q HA 0.498 4.838 4.340 0.000 0.000 0.275 277 Q C -1.113 174.781 176.000 -0.176 0.000 1.090 277 Q CA -0.961 54.788 55.803 -0.090 0.000 0.809 277 Q CB 2.487 31.151 28.738 -0.125 0.000 1.362 277 Q HN 0.826 nan 8.270 nan 0.000 0.431 278 Q N 0.252 119.964 119.800 -0.146 0.000 2.353 278 Q HA 0.377 4.717 4.340 0.000 0.000 0.275 278 Q C -1.425 174.546 176.000 -0.048 0.000 1.029 278 Q CA -0.903 54.788 55.803 -0.187 0.000 0.848 278 Q CB 1.221 29.902 28.738 -0.096 0.000 1.390 278 Q HN 0.521 nan 8.270 nan 0.000 0.401 279 W N 1.690 123.040 121.300 0.082 0.000 2.209 279 W HA 0.220 4.880 4.660 0.000 0.000 0.344 279 W C 0.382 176.968 176.519 0.113 0.000 1.285 279 W CA 0.043 57.445 57.345 0.095 0.000 1.267 279 W CB 0.447 29.954 29.460 0.078 0.000 1.167 279 W HN 0.589 nan 8.180 nan 0.000 0.574 280 K N 1.655 122.304 120.400 0.414 0.000 2.397 280 K HA 0.687 5.007 4.320 0.000 0.000 0.253 280 K C -0.244 176.504 176.600 0.247 0.000 0.932 280 K CA -0.566 55.894 56.287 0.287 0.000 0.795 280 K CB 1.399 34.050 32.500 0.253 0.000 1.159 280 K HN 0.563 nan 8.250 nan 0.000 0.424 281 G N 3.048 111.969 108.800 0.202 0.000 2.537 281 G HA2 0.710 4.670 3.960 0.000 0.000 0.308 281 G HA3 0.710 4.670 3.960 0.000 0.000 0.308 281 G C -1.511 173.485 174.900 0.160 0.000 1.237 281 G CA -0.783 44.425 45.100 0.179 0.000 0.968 281 G HN 0.488 nan 8.290 nan 0.000 0.481 282 L N 1.146 122.463 121.223 0.158 0.000 2.409 282 L HA 0.487 4.827 4.340 0.000 0.000 0.262 282 L C -2.191 174.762 176.870 0.138 0.000 0.992 282 L CA -2.023 52.891 54.840 0.124 0.000 0.817 282 L CB 3.351 45.459 42.059 0.082 0.000 1.350 282 L HN 0.380 nan 8.230 nan 0.000 0.411 283 P HA 0.171 nan 4.420 nan 0.000 0.272 283 P C -1.387 176.017 177.300 0.173 0.000 1.240 283 P CA -0.444 62.780 63.100 0.206 0.000 0.791 283 P CB 1.367 33.208 31.700 0.234 0.000 0.978 284 R N 1.071 121.714 120.500 0.240 0.000 2.803 284 R HA 0.462 4.802 4.340 0.000 0.000 0.276 284 R C -1.415 175.048 176.300 0.272 0.000 0.978 284 R CA -0.834 55.342 56.100 0.127 0.000 0.939 284 R CB 1.167 31.467 30.300 -0.000 0.000 1.179 284 R HN 0.512 nan 8.270 nan 0.000 0.472 285 Y N 3.008 123.258 120.300 -0.083 0.000 2.487 285 Y HA 0.617 5.167 4.550 0.000 0.000 0.337 285 Y C -1.776 174.062 175.900 -0.104 0.000 1.076 285 Y CA -0.805 57.338 58.100 0.072 0.000 1.115 285 Y CB 1.204 39.651 38.460 -0.022 0.000 1.235 285 Y HN 0.497 nan 8.280 nan 0.000 0.468 286 F N 2.973 122.465 119.950 -0.764 0.000 2.613 286 F HA 0.488 5.015 4.527 -0.000 0.000 0.310 286 F C -0.884 174.414 175.800 -0.836 0.000 1.085 286 F CA -1.339 56.288 58.000 -0.621 0.000 0.945 286 F CB 2.252 41.053 39.000 -0.332 0.000 1.298 286 F HN 0.394 nan 8.300 nan 0.000 0.455 287 K N 3.566 123.843 120.400 -0.205 0.000 2.705 287 K HA 0.594 4.914 4.320 0.000 0.000 0.238 287 K C -1.774 174.824 176.600 -0.004 0.000 0.996 287 K CA -0.131 56.089 56.287 -0.112 0.000 1.007 287 K CB 0.663 33.193 32.500 0.050 0.000 1.206 287 K HN 0.668 nan 8.250 nan 0.000 0.488 288 I N 2.574 123.135 120.570 -0.014 0.000 2.428 288 I HA 0.289 4.459 4.170 0.000 0.000 0.296 288 I C -0.164 175.965 176.117 0.021 0.000 0.985 288 I CA -0.847 60.462 61.300 0.015 0.000 1.260 288 I CB 2.018 40.017 38.000 -0.002 0.000 1.389 288 I HN 0.432 nan 8.210 nan 0.000 0.484 289 T N 6.762 121.344 114.554 0.047 0.000 2.791 289 T HA 0.580 4.930 4.350 0.000 0.000 0.288 289 T C -0.227 174.525 174.700 0.087 0.000 0.999 289 T CA -0.515 61.631 62.100 0.076 0.000 0.952 289 T CB 0.870 69.770 68.868 0.053 0.000 0.938 289 T HN 0.278 nan 8.240 nan 0.000 0.444 290 L N 3.803 125.101 121.223 0.126 0.000 2.334 290 L HA 0.789 5.129 4.340 0.000 0.000 0.272 290 L C 0.447 177.545 176.870 0.379 0.000 1.020 290 L CA -1.119 53.842 54.840 0.202 0.000 0.812 290 L CB 1.536 43.620 42.059 0.041 0.000 1.264 290 L HN 0.643 nan 8.230 nan 0.000 0.439 291 R N 0.381 121.135 120.500 0.423 0.000 2.799 291 R HA 0.537 4.877 4.340 0.000 0.000 0.270 291 R C -1.503 174.935 176.300 0.229 0.000 1.010 291 R CA -1.149 55.167 56.100 0.360 0.000 0.916 291 R CB 1.560 31.959 30.300 0.164 0.000 1.228 291 R HN 0.336 nan 8.270 nan 0.000 0.469 292 K N 1.571 121.982 120.400 0.019 0.000 2.284 292 K HA 0.226 4.546 4.320 0.000 0.000 0.287 292 K C -0.465 176.079 176.600 -0.093 0.000 1.081 292 K CA -0.694 55.470 56.287 -0.206 0.000 0.910 292 K CB 1.049 33.378 32.500 -0.284 0.000 1.088 292 K HN 0.289 nan 8.250 nan 0.000 0.478 293 R N 1.672 122.123 120.500 -0.082 0.000 2.460 293 R HA 0.175 4.515 4.340 0.000 0.000 0.303 293 R C -0.683 175.585 176.300 -0.053 0.000 0.968 293 R CA -0.381 55.696 56.100 -0.038 0.000 0.889 293 R CB 1.515 31.817 30.300 0.003 0.000 1.123 293 R HN 0.488 nan 8.270 nan 0.000 0.455 294 S N 3.364 119.041 115.700 -0.038 0.000 2.499 294 S HA 0.585 5.055 4.470 0.000 0.000 0.275 294 S C -0.562 174.024 174.600 -0.025 0.000 1.257 294 S CA -0.177 58.001 58.200 -0.037 0.000 1.050 294 S CB 0.006 63.189 63.200 -0.030 0.000 0.937 294 S HN 0.522 nan 8.310 nan 0.000 0.490 295 V N 3.434 123.334 119.914 -0.024 0.000 3.147 295 V HA 0.766 4.886 4.120 0.000 0.000 0.306 295 V C -1.079 175.004 176.094 -0.018 0.000 1.209 295 V CA -1.194 61.095 62.300 -0.018 0.000 1.023 295 V CB 1.883 33.700 31.823 -0.010 0.000 1.059 295 V HN 0.971 nan 8.190 nan 0.000 0.435 296 K N 1.962 122.349 120.400 -0.022 0.000 2.123 296 K HA 0.547 4.867 4.320 0.000 0.000 0.259 296 K C -0.419 176.164 176.600 -0.029 0.000 0.960 296 K CA -0.515 55.758 56.287 -0.022 0.000 0.872 296 K CB 1.631 34.115 32.500 -0.025 0.000 1.079 296 K HN 0.866 nan 8.250 nan 0.000 0.440 297 N N 3.814 122.506 118.700 -0.015 0.000 2.420 297 N HA 0.077 4.817 4.740 0.000 0.000 0.262 297 N C -1.411 174.062 175.510 -0.061 0.000 1.144 297 N CA -1.875 51.171 53.050 -0.005 0.000 0.952 297 N CB 0.993 39.508 38.487 0.047 0.000 1.081 297 N HN 0.512 nan 8.380 nan 0.000 0.480 298 P HA -0.122 nan 4.420 nan 0.000 0.216 298 P C -0.156 176.961 177.300 -0.305 0.000 1.153 298 P CA 1.209 64.091 63.100 -0.363 0.000 0.848 298 P CB 0.024 31.288 31.700 -0.726 0.000 0.787 299 Y N 1.304 121.653 120.300 0.083 0.000 2.281 299 Y HA 0.372 4.922 4.550 0.000 0.000 0.337 299 Y C -1.689 174.283 175.900 0.120 0.000 1.304 299 Y CA -2.708 55.476 58.100 0.139 0.000 1.465 299 Y CB -0.849 37.741 38.460 0.217 0.000 1.350 299 Y HN 0.014 nan 8.280 nan 0.000 0.575 300 P HA 0.207 nan 4.420 nan 0.000 0.306 300 P C 0.364 177.793 177.300 0.214 0.000 1.385 300 P CA -0.417 62.814 63.100 0.217 0.000 0.915 300 P CB 1.491 33.297 31.700 0.176 0.000 1.013 301 I N 1.557 122.203 120.570 0.126 0.000 2.093 301 I HA -0.349 3.821 4.170 0.000 0.000 0.239 301 I C 1.988 178.148 176.117 0.072 0.000 1.026 301 I CA 1.980 63.324 61.300 0.073 0.000 1.295 301 I CB -2.755 35.274 38.000 0.049 0.000 1.007 301 I HN 0.288 nan 8.210 nan 0.000 0.401 302 S N 1.475 117.230 115.700 0.092 0.000 2.426 302 S HA -0.299 4.171 4.470 0.000 0.000 0.253 302 S C 1.816 176.500 174.600 0.139 0.000 1.104 302 S CA 2.401 60.659 58.200 0.097 0.000 1.158 302 S CB -1.109 62.153 63.200 0.104 0.000 1.043 302 S HN 0.564 nan 8.310 nan 0.000 0.443 303 F N 2.280 122.237 119.950 0.013 0.000 2.060 303 F HA 0.044 4.571 4.527 -0.000 0.000 0.295 303 F C 1.994 177.783 175.800 -0.019 0.000 1.120 303 F CA 0.861 58.860 58.000 -0.002 0.000 1.205 303 F CB -0.972 38.032 39.000 0.007 0.000 0.986 303 F HN 0.096 nan 8.300 nan 0.000 0.470 304 L N -0.189 120.859 121.223 -0.292 0.000 1.963 304 L HA -0.293 4.047 4.340 0.000 0.000 0.220 304 L C 2.567 179.254 176.870 -0.306 0.000 1.076 304 L CA 1.524 56.093 54.840 -0.450 0.000 0.772 304 L CB -1.127 40.825 42.059 -0.179 0.000 0.892 304 L HN 0.300 nan 8.230 nan 0.000 0.435 305 L N -0.218 120.922 121.223 -0.138 0.000 1.963 305 L HA -0.294 4.046 4.340 0.000 0.000 0.220 305 L C 2.816 179.634 176.870 -0.088 0.000 1.076 305 L CA 2.375 57.164 54.840 -0.085 0.000 0.772 305 L CB -1.214 40.826 42.059 -0.031 0.000 0.892 305 L HN 0.412 nan 8.230 nan 0.000 0.435 306 S N -0.854 114.814 115.700 -0.053 0.000 2.414 306 S HA -0.313 4.157 4.470 0.000 0.000 0.225 306 S C 1.928 176.487 174.600 -0.067 0.000 1.041 306 S CA 1.972 60.159 58.200 -0.021 0.000 1.114 306 S CB -0.864 62.370 63.200 0.056 0.000 1.064 306 S HN 0.648 nan 8.310 nan 0.000 0.420 307 D N 0.177 120.495 120.400 -0.136 0.000 2.149 307 D HA -0.136 4.504 4.640 0.000 0.000 0.194 307 D C 1.929 178.121 176.300 -0.180 0.000 1.001 307 D CA 1.378 55.271 54.000 -0.178 0.000 0.849 307 D CB -0.418 40.100 40.800 -0.471 0.000 0.939 307 D HN 0.344 nan 8.370 nan 0.000 0.449 308 L N 0.534 121.624 121.223 -0.222 0.000 1.976 308 L HA -0.080 4.260 4.340 0.000 0.000 0.209 308 L C 2.196 179.011 176.870 -0.091 0.000 1.071 308 L CA 1.601 56.348 54.840 -0.155 0.000 0.746 308 L CB -0.964 41.007 42.059 -0.147 0.000 0.890 308 L HN 0.210 nan 8.230 nan 0.000 0.432 309 I N -0.078 120.447 120.570 -0.075 0.000 2.185 309 I HA -0.404 3.766 4.170 0.000 0.000 0.246 309 I C 2.327 178.424 176.117 -0.033 0.000 1.088 309 I CA 2.005 63.279 61.300 -0.044 0.000 1.347 309 I CB -0.551 37.430 38.000 -0.032 0.000 1.041 309 I HN 0.513 nan 8.210 nan 0.000 0.415 310 N N 0.347 119.026 118.700 -0.034 0.000 2.084 310 N HA -0.203 4.537 4.740 0.000 0.000 0.190 310 N C 2.046 177.544 175.510 -0.020 0.000 1.030 310 N CA 1.146 54.185 53.050 -0.018 0.000 0.849 310 N CB 0.057 38.541 38.487 -0.006 0.000 1.012 310 N HN 0.124 nan 8.380 nan 0.000 0.423 311 R N 0.404 120.883 120.500 -0.034 0.000 2.073 311 R HA 0.134 4.474 4.340 0.000 0.000 0.229 311 R C 2.129 178.414 176.300 -0.025 0.000 1.120 311 R CA 0.937 57.020 56.100 -0.029 0.000 0.967 311 R CB 0.086 30.360 30.300 -0.043 0.000 0.862 311 R HN 0.169 nan 8.270 nan 0.000 0.436 312 R N -0.470 120.012 120.500 -0.030 0.000 2.120 312 R HA -0.018 4.322 4.340 0.000 0.000 0.234 312 R C 0.362 176.652 176.300 -0.017 0.000 1.123 312 R CA 0.958 57.044 56.100 -0.024 0.000 0.975 312 R CB -0.261 30.022 30.300 -0.028 0.000 0.866 312 R HN 0.134 nan 8.270 nan 0.000 0.446 313 T N 1.495 116.040 114.554 -0.015 0.000 2.909 313 T HA 0.089 4.439 4.350 0.000 0.000 0.289 313 T C 0.314 175.010 174.700 -0.007 0.000 1.005 313 T CA -0.418 61.676 62.100 -0.010 0.000 1.084 313 T CB 1.694 70.557 68.868 -0.008 0.000 0.975 313 T HN -0.031 nan 8.240 nan 0.000 0.509 314 Q N 1.665 121.462 119.800 -0.005 0.000 2.417 314 Q HA 0.213 4.553 4.340 0.000 0.000 0.241 314 Q C 0.032 176.032 176.000 -0.001 0.000 1.008 314 Q CA -0.098 55.703 55.803 -0.003 0.000 0.901 314 Q CB 0.605 29.341 28.738 -0.002 0.000 1.259 314 Q HN 0.378 nan 8.270 nan 0.000 0.489 315 R N 0.552 121.052 120.500 0.000 0.000 2.486 315 R HA 0.491 4.831 4.340 0.000 0.000 0.286 315 R C -0.670 175.632 176.300 0.002 0.000 0.999 315 R CA -0.672 55.429 56.100 0.002 0.000 0.993 315 R CB 0.836 31.138 30.300 0.003 0.000 1.084 315 R HN 0.325 nan 8.270 nan 0.000 0.487 316 V N -0.197 119.719 119.914 0.003 0.000 2.487 316 V HA 0.308 4.428 4.120 0.000 0.000 0.298 316 V C -0.424 175.673 176.094 0.004 0.000 1.028 316 V CA -1.066 61.236 62.300 0.003 0.000 0.860 316 V CB 1.886 33.711 31.823 0.003 0.000 0.991 316 V HN 0.554 nan 8.190 nan 0.000 0.427 317 D N 3.238 123.639 120.400 0.003 0.000 2.454 317 D HA 0.676 5.316 4.640 0.000 0.000 0.225 317 D C 0.237 176.539 176.300 0.003 0.000 1.081 317 D CA 0.432 54.434 54.000 0.003 0.000 0.864 317 D CB 1.068 41.870 40.800 0.003 0.000 1.040 317 D HN 0.964 nan 8.370 nan 0.000 0.517 318 G N 2.025 110.827 108.800 0.004 0.000 2.727 318 G HA2 0.317 4.277 3.960 0.000 0.000 0.289 318 G HA3 0.317 4.277 3.960 0.000 0.000 0.289 318 G C -0.902 174.000 174.900 0.004 0.000 1.418 318 G CA -0.834 44.268 45.100 0.003 0.000 0.818 318 G HN 0.394 nan 8.290 nan 0.000 0.486 319 Q N 1.204 121.007 119.800 0.004 0.000 2.368 319 Q HA 0.051 4.391 4.340 0.000 0.000 0.331 319 Q C -1.897 174.105 176.000 0.004 0.000 1.086 319 Q CA -0.313 55.492 55.803 0.004 0.000 1.031 319 Q CB 0.235 28.975 28.738 0.004 0.000 1.125 319 Q HN 0.294 nan 8.270 nan 0.000 0.389 320 P HA -0.078 nan 4.420 nan 0.000 0.268 320 P C -0.379 176.924 177.300 0.005 0.000 1.204 320 P CA 0.336 63.438 63.100 0.004 0.000 0.768 320 P CB 0.712 32.414 31.700 0.004 0.000 0.842 321 M N 2.352 121.955 119.600 0.005 0.000 2.268 321 M HA 0.298 4.778 4.480 0.000 0.000 0.355 321 M C 0.079 176.382 176.300 0.006 0.000 0.938 321 M CA -0.394 54.910 55.300 0.006 0.000 1.025 321 M CB 0.040 32.644 32.600 0.007 0.000 1.773 321 M HN 0.308 nan 8.290 nan 0.000 0.613 322 I N -0.099 120.474 120.570 0.005 0.000 2.545 322 I HA 0.642 4.812 4.170 0.000 0.000 0.292 322 I C 1.077 177.196 176.117 0.004 0.000 1.040 322 I CA 0.340 61.643 61.300 0.005 0.000 1.068 322 I CB 1.481 39.484 38.000 0.005 0.000 1.251 322 I HN 0.485 nan 8.210 nan 0.000 0.424 323 G N 6.985 115.787 108.800 0.003 0.000 2.690 323 G HA2 -0.389 3.571 3.960 0.000 0.000 0.334 323 G HA3 -0.389 3.571 3.960 0.000 0.000 0.334 323 G C 1.028 175.929 174.900 0.002 0.000 1.250 323 G CA 0.805 45.906 45.100 0.002 0.000 0.994 323 G HN 0.647 nan 8.290 nan 0.000 0.549 324 M N -0.314 119.287 119.600 0.002 0.000 4.073 324 M HA -0.238 4.242 4.480 0.000 0.000 0.288 324 M C 2.046 178.348 176.300 0.002 0.000 0.920 324 M CA 3.189 58.490 55.300 0.002 0.000 0.995 324 M CB -2.042 30.559 32.600 0.002 0.000 1.351 324 M HN 0.755 nan 8.290 nan 0.000 0.639 325 S N -0.108 115.594 115.700 0.003 0.000 2.664 325 S HA 0.177 4.647 4.470 0.000 0.000 0.245 325 S C 0.391 174.993 174.600 0.003 0.000 1.019 325 S CA -0.168 58.034 58.200 0.003 0.000 0.996 325 S CB 0.168 63.370 63.200 0.003 0.000 0.878 325 S HN 0.562 nan 8.310 nan 0.000 0.493 326 S N 2.357 118.060 115.700 0.004 0.000 3.298 326 S HA -0.132 4.338 4.470 0.000 0.000 0.389 326 S C 0.921 175.523 174.600 0.005 0.000 1.186 326 S CA 0.195 58.397 58.200 0.004 0.000 1.034 326 S CB 0.124 63.326 63.200 0.004 0.000 0.735 326 S HN 0.543 nan 8.310 nan 0.000 0.510 327 Q N 3.294 123.097 119.800 0.005 0.000 2.228 327 Q HA 0.157 4.497 4.340 0.000 0.000 0.211 327 Q C -0.350 175.654 176.000 0.007 0.000 0.890 327 Q CA -0.136 55.670 55.803 0.005 0.000 0.953 327 Q CB 0.299 29.040 28.738 0.005 0.000 1.053 327 Q HN 0.543 nan 8.270 nan 0.000 0.471 328 V N 2.070 121.988 119.914 0.007 0.000 2.353 328 V HA 0.011 4.131 4.120 0.000 0.000 0.264 328 V C 1.159 177.258 176.094 0.008 0.000 1.049 328 V CA 0.152 62.458 62.300 0.009 0.000 0.896 328 V CB 0.858 32.686 31.823 0.009 0.000 1.025 328 V HN 0.337 nan 8.190 nan 0.000 0.475 329 E N 3.361 123.567 120.200 0.009 0.000 2.274 329 E HA -0.023 4.327 4.350 0.000 0.000 0.194 329 E C 0.669 177.275 176.600 0.010 0.000 0.996 329 E CA 0.601 57.007 56.400 0.009 0.000 0.840 329 E CB 0.672 30.378 29.700 0.010 0.000 0.772 329 E HN 0.835 nan 8.360 nan 0.000 0.491 330 E N -1.060 119.147 120.200 0.013 0.000 2.405 330 E HA 0.187 4.537 4.350 0.000 0.000 0.283 330 E C -2.032 174.580 176.600 0.020 0.000 1.140 330 E CA -0.356 56.052 56.400 0.013 0.000 0.904 330 E CB 1.502 31.211 29.700 0.014 0.000 1.209 330 E HN -0.153 nan 8.360 nan 0.000 0.428 331 V N 2.746 122.670 119.914 0.016 0.000 2.686 331 V HA 0.648 4.768 4.120 0.000 0.000 0.306 331 V C -0.583 175.520 176.094 0.014 0.000 1.065 331 V CA -0.723 61.592 62.300 0.024 0.000 0.894 331 V CB 1.876 33.709 31.823 0.017 0.000 1.004 331 V HN 0.624 nan 8.190 nan 0.000 0.424 332 R N 2.546 123.071 120.500 0.042 0.000 2.854 332 R HA 0.936 5.276 4.340 0.000 0.000 0.271 332 R C -1.727 174.582 176.300 0.014 0.000 0.994 332 R CA -0.912 55.176 56.100 -0.020 0.000 0.945 332 R CB 2.708 33.009 30.300 0.002 0.000 1.194 332 R HN 0.455 nan 8.270 nan 0.000 0.476 333 V N 2.194 122.011 119.914 -0.162 0.000 2.668 333 V HA 0.398 4.518 4.120 0.000 0.000 0.304 333 V C -1.502 174.479 176.094 -0.188 0.000 1.071 333 V CA -0.956 61.329 62.300 -0.024 0.000 0.894 333 V CB 1.545 33.360 31.823 -0.012 0.000 1.008 333 V HN 0.579 nan 8.190 nan 0.000 0.425 334 Y N 1.597 121.899 120.300 0.002 0.000 2.446 334 Y HA 0.578 5.128 4.550 -0.000 0.000 0.338 334 Y C 0.872 176.773 175.900 0.002 0.000 1.055 334 Y CA -0.862 57.239 58.100 0.002 0.000 1.101 334 Y CB 2.022 40.483 38.460 0.001 0.000 1.221 334 Y HN 0.722 nan 8.280 nan 0.000 0.460 335 E N 0.369 120.646 120.200 0.129 0.000 2.225 335 E HA 0.068 4.418 4.350 0.000 0.000 0.202 335 E C -0.270 176.380 176.600 0.084 0.000 0.987 335 E CA 0.310 56.759 56.400 0.082 0.000 1.010 335 E CB 0.389 30.113 29.700 0.041 0.000 1.464 335 E HN 0.790 nan 8.360 nan 0.000 0.508 336 D N -0.316 120.124 120.400 0.066 0.000 2.733 336 D HA 0.207 4.847 4.640 0.000 0.000 0.239 336 D C -0.029 176.310 176.300 0.065 0.000 1.225 336 D CA 0.365 54.398 54.000 0.055 0.000 1.168 336 D CB 0.313 41.133 40.800 0.034 0.000 1.110 336 D HN 0.298 nan 8.370 nan 0.000 0.440 337 T N -2.575 112.006 114.554 0.046 0.000 2.865 337 T HA 0.777 5.127 4.350 0.000 0.000 0.294 337 T C -0.984 173.736 174.700 0.033 0.000 1.119 337 T CA -0.757 61.369 62.100 0.044 0.000 1.007 337 T CB 2.790 71.675 68.868 0.029 0.000 1.225 337 T HN 0.493 nan 8.240 nan 0.000 0.515 338 E N -0.745 119.474 120.200 0.031 0.000 2.395 338 E HA 0.225 4.575 4.350 0.000 0.000 0.273 338 E C -1.559 175.054 176.600 0.022 0.000 1.206 338 E CA -1.322 55.092 56.400 0.022 0.000 0.899 338 E CB 0.192 29.902 29.700 0.018 0.000 1.405 338 E HN 0.674 nan 8.360 nan 0.000 0.418 339 E N 1.409 121.619 120.200 0.016 0.000 2.614 339 E HA 0.002 4.352 4.350 0.000 0.000 0.245 339 E C 0.082 176.693 176.600 0.017 0.000 1.039 339 E CA -0.052 56.356 56.400 0.014 0.000 0.948 339 E CB 0.124 29.830 29.700 0.010 0.000 0.937 339 E HN 0.356 nan 8.360 nan 0.000 0.498 340 L N 6.574 127.808 121.223 0.019 0.000 2.667 340 L HA -0.038 4.302 4.340 0.000 0.000 0.296 340 L C -2.321 174.560 176.870 0.018 0.000 1.252 340 L CA 0.103 54.956 54.840 0.022 0.000 0.891 340 L CB -0.060 42.010 42.059 0.018 0.000 1.141 340 L HN 0.387 nan 8.230 nan 0.000 0.501 341 P HA 0.438 nan 4.420 nan 0.000 0.325 341 P C -0.758 176.553 177.300 0.018 0.000 1.788 341 P CA -0.436 62.674 63.100 0.016 0.000 1.418 341 P CB 1.976 33.684 31.700 0.013 0.000 1.504 342 G N 1.827 110.635 108.800 0.014 0.000 5.021 342 G HA2 0.213 4.173 3.960 0.000 0.000 0.254 342 G HA3 0.213 4.173 3.960 0.000 0.000 0.254 342 G C -0.448 174.458 174.900 0.010 0.000 0.932 342 G CA -0.386 44.722 45.100 0.014 0.000 0.743 342 G HN 0.362 nan 8.290 nan 0.000 0.441 343 D N 0.000 120.405 120.400 0.008 0.000 6.856 343 D HA 0.000 4.640 4.640 0.000 0.000 0.175 343 D CA 0.000 54.003 54.000 0.006 0.000 0.868 343 D CB 0.000 40.803 40.800 0.005 0.000 0.688 343 D HN 0.000 nan 8.370 nan 0.000 0.683