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 3gep_1_B DATA FIRST_RESID 3 DATA SEQUENCE RSPGVVISDD EPGYDLDLFC IPNHYAEDLE RVFIPHGLIM DRTERLARDV DATA SEQUENCE MKEMXXXHIV ALCVLKGGYK FFADLLDYIK ALNRNSDRSI PMTVDFIRLK DATA SEQUENCE SYCNDQSTGD IKVIGGXDLS TLTGKNVLIV EDIIDTGKTM QTLLSLVRQY DATA SEQUENCE NPKMVKVASL LVKRTPRSVG YKPDFVGFEI PDKFVVGYAL DYNEYFRDLN DATA SEQUENCE HVCVISETGK AKYKA 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.263 176.300 -0.062 0.000 0.893 3 R CA 0.000 56.052 56.100 -0.080 0.000 0.921 3 R CB 0.000 30.262 30.300 -0.064 0.000 0.687 4 S N 2.577 118.239 115.700 -0.065 0.000 2.549 4 S HA 0.832 5.661 4.470 0.597 0.000 0.297 4 S C -0.661 173.901 174.600 -0.064 0.000 1.115 4 S CA -1.393 56.771 58.200 -0.059 0.000 1.059 4 S CB 1.139 64.305 63.200 -0.057 0.000 1.046 4 S HN 0.510 nan 8.310 nan 0.000 0.506 5 P HA 0.228 nan 4.420 nan 0.000 0.233 5 P C 0.855 178.111 177.300 -0.073 0.000 1.167 5 P CA 1.188 64.253 63.100 -0.058 0.000 0.770 5 P CB -0.280 31.390 31.700 -0.051 0.000 0.837 6 G N -0.437 108.305 108.800 -0.096 0.000 2.627 6 G HA2 -0.186 4.132 3.960 0.597 0.000 0.214 6 G HA3 -0.186 4.132 3.960 0.597 0.000 0.214 6 G C -0.798 173.995 174.900 -0.179 0.000 1.331 6 G CA -0.495 44.510 45.100 -0.160 0.000 0.891 6 G HN 0.052 nan 8.290 nan 0.000 0.539 7 V N 0.499 120.230 119.914 -0.306 0.000 2.425 7 V HA 0.312 4.790 4.120 0.597 0.000 0.276 7 V C 1.108 177.165 176.094 -0.062 0.000 1.017 7 V CA -0.059 62.114 62.300 -0.213 0.000 1.062 7 V CB 0.862 32.482 31.823 -0.338 0.000 0.997 7 V HN 0.811 nan 8.190 nan 0.000 0.476 8 V N 7.743 127.629 119.914 -0.047 0.000 2.408 8 V HA 0.300 4.778 4.120 0.597 0.000 0.267 8 V C 0.246 176.310 176.094 -0.051 0.000 1.047 8 V CA -0.121 62.153 62.300 -0.043 0.000 0.937 8 V CB 0.992 32.783 31.823 -0.054 0.000 0.999 8 V HN 0.634 nan 8.190 nan 0.000 0.472 9 I N 5.476 125.997 120.570 -0.082 0.000 2.304 9 I HA 0.262 4.790 4.170 0.597 0.000 0.291 9 I C 0.842 176.828 176.117 -0.217 0.000 1.018 9 I CA 0.103 61.290 61.300 -0.188 0.000 1.260 9 I CB 1.379 39.185 38.000 -0.322 0.000 1.390 9 I HN 0.713 nan 8.210 nan 0.000 0.475 10 S N 3.380 118.969 115.700 -0.184 0.000 2.603 10 S HA 0.187 5.015 4.470 0.597 0.000 0.268 10 S C 0.652 175.155 174.600 -0.162 0.000 1.317 10 S CA -0.798 57.316 58.200 -0.143 0.000 1.012 10 S CB 1.343 64.482 63.200 -0.101 0.000 0.926 10 S HN 0.535 nan 8.310 nan 0.000 0.539 11 D N 0.384 120.720 120.400 -0.106 0.000 2.178 11 D HA -0.051 4.947 4.640 0.597 0.000 0.201 11 D C 0.230 176.494 176.300 -0.060 0.000 0.980 11 D CA 1.147 55.103 54.000 -0.073 0.000 0.842 11 D CB -0.505 40.272 40.800 -0.039 0.000 0.948 11 D HN 0.751 nan 8.370 nan 0.000 0.472 12 D N 0.583 120.946 120.400 -0.063 0.000 2.358 12 D HA 0.302 5.300 4.640 0.597 0.000 0.258 12 D C -0.249 176.010 176.300 -0.068 0.000 1.223 12 D CA 0.538 54.507 54.000 -0.052 0.000 0.886 12 D CB -0.008 40.765 40.800 -0.044 0.000 1.120 12 D HN 0.201 nan 8.370 nan 0.000 0.482 13 E N 2.453 122.622 120.200 -0.052 0.000 2.452 13 E HA -0.138 4.570 4.350 0.597 0.000 0.155 13 E C -2.437 174.097 176.600 -0.110 0.000 1.746 13 E CA 0.517 56.881 56.400 -0.059 0.000 0.636 13 E CB -2.183 27.484 29.700 -0.055 0.000 1.069 13 E HN 0.469 nan 8.360 nan 0.000 0.335 14 P HA 0.617 nan 4.420 nan 0.000 0.292 14 P C 1.092 178.325 177.300 -0.112 0.000 1.326 14 P CA 1.076 64.063 63.100 -0.188 0.000 0.787 14 P CB 1.241 32.855 31.700 -0.144 0.000 0.903 15 G N 3.218 111.830 108.800 -0.314 0.000 2.539 15 G HA2 -0.203 4.115 3.960 0.597 0.000 0.256 15 G HA3 -0.203 4.115 3.960 0.597 0.000 0.256 15 G C -1.322 173.281 174.900 -0.495 0.000 1.233 15 G CA -0.306 44.592 45.100 -0.335 0.000 0.936 15 G HN 0.470 nan 8.290 nan 0.000 0.571 16 Y N -0.163 120.225 120.300 0.147 0.000 2.553 16 Y HA 0.563 5.471 4.550 0.597 0.000 0.347 16 Y C 0.236 176.229 175.900 0.155 0.000 1.019 16 Y CA -0.732 57.472 58.100 0.174 0.000 1.032 16 Y CB 1.481 40.141 38.460 0.334 0.000 1.284 16 Y HN 0.624 nan 8.280 nan 0.000 0.466 17 D N 1.244 121.815 120.400 0.286 0.000 2.443 17 D HA 0.048 5.046 4.640 0.597 0.000 0.239 17 D C 1.012 177.433 176.300 0.201 0.000 1.136 17 D CA 0.487 54.596 54.000 0.181 0.000 0.879 17 D CB 1.175 42.045 40.800 0.117 0.000 1.195 17 D HN 0.672 nan 8.370 nan 0.000 0.443 18 L N 2.068 123.379 121.223 0.147 0.000 2.079 18 L HA -0.217 4.481 4.340 0.597 0.000 0.210 18 L C 1.857 178.802 176.870 0.125 0.000 1.081 18 L CA 1.228 56.155 54.840 0.145 0.000 0.752 18 L CB -0.428 41.697 42.059 0.110 0.000 0.896 18 L HN 0.510 nan 8.230 nan 0.000 0.433 19 D N -0.087 120.359 120.400 0.077 0.000 2.363 19 D HA -0.112 4.886 4.640 0.597 0.000 0.226 19 D C 1.715 177.992 176.300 -0.038 0.000 1.020 19 D CA 0.644 54.662 54.000 0.029 0.000 0.892 19 D CB -0.121 40.690 40.800 0.018 0.000 0.900 19 D HN 0.359 nan 8.370 nan 0.000 0.531 20 L N -1.499 119.680 121.223 -0.073 0.000 2.554 20 L HA 0.258 4.956 4.340 0.597 0.000 0.225 20 L C 0.127 176.526 176.870 -0.785 0.000 1.104 20 L CA 0.119 54.739 54.840 -0.368 0.000 0.866 20 L CB 0.056 41.895 42.059 -0.367 0.000 1.047 20 L HN -0.140 nan 8.230 nan 0.000 0.468 21 F N -1.288 118.617 119.950 -0.075 0.000 2.611 21 F HA 0.552 5.438 4.527 0.598 0.000 0.324 21 F C 0.590 176.385 175.800 -0.009 0.000 1.061 21 F CA -1.267 56.667 58.000 -0.111 0.000 0.954 21 F CB 0.545 39.361 39.000 -0.306 0.000 1.301 21 F HN -0.289 nan 8.300 nan 0.000 0.482 22 C N 2.627 122.077 119.300 0.249 0.000 2.499 22 C HA 0.821 5.639 4.460 0.597 0.000 0.386 22 C C -0.060 175.114 174.990 0.307 0.000 1.293 22 C CA -0.291 58.856 59.018 0.215 0.000 1.884 22 C CB -1.074 26.773 27.740 0.178 0.000 2.509 22 C HN 0.618 nan 8.230 nan 0.000 0.566 23 I N 4.949 125.645 120.570 0.209 0.000 2.619 23 I HA 0.374 4.902 4.170 0.597 0.000 0.292 23 I C -2.150 174.035 176.117 0.113 0.000 1.100 23 I CA -1.565 59.873 61.300 0.230 0.000 1.043 23 I CB 2.238 40.389 38.000 0.251 0.000 1.239 23 I HN 0.518 nan 8.210 nan 0.000 0.420 24 P HA 0.071 nan 4.420 nan 0.000 0.264 24 P C 0.107 177.252 177.300 -0.258 0.000 1.183 24 P CA 0.052 63.017 63.100 -0.225 0.000 0.763 24 P CB 0.451 31.878 31.700 -0.456 0.000 0.807 25 N N 1.793 120.322 118.700 -0.284 0.000 2.149 25 N HA -0.182 4.916 4.740 0.597 0.000 0.188 25 N C 1.409 176.850 175.510 -0.116 0.000 1.019 25 N CA 1.394 54.358 53.050 -0.142 0.000 0.857 25 N CB -0.864 37.565 38.487 -0.097 0.000 0.997 25 N HN 0.657 nan 8.380 nan 0.000 0.426 26 H N -1.801 117.191 119.070 -0.131 0.000 2.560 26 H HA -0.028 4.886 4.556 0.597 0.000 0.283 26 H C 0.372 175.627 175.328 -0.121 0.000 1.028 26 H CA 0.844 56.785 56.048 -0.179 0.000 1.221 26 H CB -0.704 28.894 29.762 -0.273 0.000 1.363 26 H HN 0.265 nan 8.280 nan 0.000 0.594 27 Y N -0.117 120.352 120.300 0.282 0.000 2.507 27 Y HA 0.562 5.470 4.550 0.597 0.000 0.254 27 Y C 2.235 178.264 175.900 0.215 0.000 1.171 27 Y CA -0.496 57.795 58.100 0.320 0.000 1.238 27 Y CB -0.208 38.499 38.460 0.412 0.000 1.148 27 Y HN 0.408 nan 8.280 nan 0.000 0.525 28 A N 0.515 123.483 122.820 0.247 0.000 1.958 28 A HA -0.244 4.434 4.320 0.597 0.000 0.221 28 A C 1.881 179.550 177.584 0.141 0.000 1.178 28 A CA 2.217 54.350 52.037 0.160 0.000 0.642 28 A CB -0.329 18.729 19.000 0.096 0.000 0.816 28 A HN 0.531 nan 8.150 nan 0.000 0.453 29 E N -0.969 119.316 120.200 0.142 0.000 2.472 29 E HA 0.002 4.710 4.350 0.597 0.000 0.196 29 E C 0.211 176.872 176.600 0.101 0.000 1.033 29 E CA 0.308 56.763 56.400 0.090 0.000 0.886 29 E CB 0.175 29.903 29.700 0.047 0.000 0.944 29 E HN 0.534 nan 8.360 nan 0.000 0.492 30 D N 0.280 120.800 120.400 0.200 0.000 2.369 30 D HA 0.129 5.127 4.640 0.597 0.000 0.211 30 D C 0.292 176.692 176.300 0.167 0.000 1.077 30 D CA 0.378 54.529 54.000 0.251 0.000 0.842 30 D CB 0.920 42.056 40.800 0.560 0.000 0.947 30 D HN 0.106 nan 8.370 nan 0.000 0.509 31 L N 0.112 121.397 121.223 0.104 0.000 2.354 31 L HA 0.361 5.060 4.340 0.597 0.000 0.264 31 L C 1.121 177.981 176.870 -0.017 0.000 1.008 31 L CA -0.703 54.133 54.840 -0.007 0.000 0.819 31 L CB 2.731 44.795 42.059 0.007 0.000 1.339 31 L HN -0.333 nan 8.230 nan 0.000 0.420 32 E N 0.639 120.796 120.200 -0.073 0.000 2.065 32 E HA 0.204 4.912 4.350 0.597 0.000 0.191 32 E C -0.172 176.409 176.600 -0.031 0.000 0.960 32 E CA 0.357 56.726 56.400 -0.052 0.000 0.824 32 E CB 0.612 30.266 29.700 -0.076 0.000 0.793 32 E HN 0.352 nan 8.360 nan 0.000 0.459 33 R N 0.040 120.492 120.500 -0.081 0.000 2.764 33 R HA 0.428 5.126 4.340 0.597 0.000 0.270 33 R C -1.188 175.073 176.300 -0.063 0.000 1.014 33 R CA -0.752 55.340 56.100 -0.013 0.000 0.904 33 R CB 1.479 31.811 30.300 0.052 0.000 1.236 33 R HN -0.100 nan 8.270 nan 0.000 0.466 34 V N 2.869 122.828 119.914 0.075 0.000 2.407 34 V HA 0.245 4.723 4.120 0.597 0.000 0.278 34 V C 0.573 176.814 176.094 0.245 0.000 1.037 34 V CA -0.117 62.224 62.300 0.068 0.000 0.900 34 V CB 0.878 32.726 31.823 0.040 0.000 0.983 34 V HN 0.566 nan 8.190 nan 0.000 0.459 35 F N 4.384 124.302 119.950 -0.053 0.000 2.220 35 F HA 0.376 5.260 4.527 0.596 0.000 0.290 35 F C 0.924 176.653 175.800 -0.117 0.000 1.080 35 F CA 0.612 58.553 58.000 -0.099 0.000 1.318 35 F CB 0.208 39.125 39.000 -0.139 0.000 1.063 35 F HN 0.269 nan 8.300 nan 0.000 0.498 36 I N 0.326 120.889 120.570 -0.011 0.000 2.540 36 I HA 0.274 4.802 4.170 0.597 0.000 0.280 36 I C -2.741 173.220 176.117 -0.259 0.000 1.083 36 I CA -2.074 59.077 61.300 -0.250 0.000 1.080 36 I CB 1.837 39.457 38.000 -0.633 0.000 1.205 36 I HN -0.256 nan 8.210 nan 0.000 0.459 37 P HA -0.030 nan 4.420 nan 0.000 0.267 37 P C 0.846 178.123 177.300 -0.038 0.000 1.200 37 P CA 0.079 62.927 63.100 -0.419 0.000 0.772 37 P CB 0.529 31.697 31.700 -0.886 0.000 0.855 38 H N 2.561 121.789 119.070 0.263 0.000 2.289 38 H HA -0.195 4.719 4.556 0.597 0.000 0.294 38 H C 1.919 177.248 175.328 0.002 0.000 1.095 38 H CA 2.584 58.672 56.048 0.068 0.000 1.256 38 H CB -0.653 29.170 29.762 0.101 0.000 1.359 38 H HN 0.572 nan 8.280 nan 0.000 0.487 39 G N 1.232 110.034 108.800 0.004 0.000 2.432 39 G HA2 -0.198 4.120 3.960 0.597 0.000 0.219 39 G HA3 -0.198 4.120 3.960 0.597 0.000 0.219 39 G C 1.997 176.851 174.900 -0.077 0.000 1.135 39 G CA 0.512 45.585 45.100 -0.044 0.000 0.767 39 G HN 0.423 nan 8.290 nan 0.000 0.550 40 L N 0.071 121.244 121.223 -0.083 0.000 2.109 40 L HA 0.070 4.768 4.340 0.597 0.000 0.207 40 L C 2.803 179.695 176.870 0.037 0.000 1.086 40 L CA 0.847 55.677 54.840 -0.017 0.000 0.760 40 L CB -0.203 41.831 42.059 -0.040 0.000 0.910 40 L HN 0.229 nan 8.230 nan 0.000 0.437 41 I N -0.581 119.897 120.570 -0.153 0.000 2.163 41 I HA -0.371 4.157 4.170 0.597 0.000 0.243 41 I C 2.609 178.680 176.117 -0.077 0.000 1.085 41 I CA 1.193 62.395 61.300 -0.162 0.000 1.347 41 I CB -0.281 37.362 38.000 -0.596 0.000 1.044 41 I HN 0.292 nan 8.210 nan 0.000 0.408 42 M N -0.114 119.381 119.600 -0.175 0.000 2.117 42 M HA -0.201 4.637 4.480 0.597 0.000 0.262 42 M C 1.918 178.160 176.300 -0.096 0.000 1.065 42 M CA 1.754 57.030 55.300 -0.040 0.000 1.114 42 M CB -1.257 31.322 32.600 -0.035 0.000 1.361 42 M HN 0.207 nan 8.290 nan 0.000 0.408 43 D N -0.411 119.941 120.400 -0.079 0.000 2.117 43 D HA -0.149 4.849 4.640 0.597 0.000 0.198 43 D C 2.131 178.333 176.300 -0.163 0.000 0.982 43 D CA 1.090 55.020 54.000 -0.116 0.000 0.828 43 D CB -0.234 40.541 40.800 -0.040 0.000 0.967 43 D HN 0.159 nan 8.370 nan 0.000 0.464 44 R N 0.632 121.081 120.500 -0.085 0.000 2.092 44 R HA -0.028 4.670 4.340 0.597 0.000 0.231 44 R C 2.021 178.232 176.300 -0.148 0.000 1.119 44 R CA 1.502 57.517 56.100 -0.140 0.000 0.970 44 R CB -0.912 29.260 30.300 -0.213 0.000 0.864 44 R HN 0.005 nan 8.270 nan 0.000 0.440 45 T N 0.627 115.127 114.554 -0.090 0.000 2.788 45 T HA -0.155 4.553 4.350 0.597 0.000 0.268 45 T C 1.481 175.959 174.700 -0.370 0.000 1.044 45 T CA 1.562 63.627 62.100 -0.059 0.000 1.139 45 T CB -0.240 68.725 68.868 0.162 0.000 0.867 45 T HN 0.471 nan 8.240 nan 0.000 0.454 46 E N 0.585 120.312 120.200 -0.787 0.000 2.085 46 E HA -0.236 4.472 4.350 0.597 0.000 0.194 46 E C 2.424 178.788 176.600 -0.392 0.000 0.994 46 E CA 1.029 56.864 56.400 -0.942 0.000 0.801 46 E CB 0.015 29.160 29.700 -0.926 0.000 0.743 46 E HN 0.071 nan 8.360 nan 0.000 0.453 47 R N 0.707 121.041 120.500 -0.276 0.000 2.092 47 R HA -0.030 4.669 4.340 0.597 0.000 0.231 47 R C 2.303 178.516 176.300 -0.144 0.000 1.119 47 R CA 1.136 57.133 56.100 -0.172 0.000 0.970 47 R CB -0.734 29.482 30.300 -0.141 0.000 0.864 47 R HN 0.276 nan 8.270 nan 0.000 0.440 48 L N -0.177 120.960 121.223 -0.143 0.000 2.042 48 L HA -0.146 4.552 4.340 0.597 0.000 0.210 48 L C 2.405 179.147 176.870 -0.213 0.000 1.076 48 L CA 1.509 56.279 54.840 -0.117 0.000 0.749 48 L CB -0.673 41.368 42.059 -0.029 0.000 0.893 48 L HN 0.293 nan 8.230 nan 0.000 0.432 49 A N 0.031 122.731 122.820 -0.199 0.000 1.902 49 A HA -0.253 4.425 4.320 0.597 0.000 0.217 49 A C 2.433 179.910 177.584 -0.178 0.000 1.181 49 A CA 1.798 53.719 52.037 -0.193 0.000 0.623 49 A CB -0.591 18.348 19.000 -0.101 0.000 0.818 49 A HN 0.379 nan 8.150 nan 0.000 0.443 50 R N -0.285 120.129 120.500 -0.144 0.000 2.073 50 R HA -0.181 4.517 4.340 0.597 0.000 0.234 50 R C 1.373 177.610 176.300 -0.104 0.000 1.134 50 R CA 1.971 58.007 56.100 -0.106 0.000 0.952 50 R CB -0.415 29.833 30.300 -0.086 0.000 0.850 50 R HN 0.435 nan 8.270 nan 0.000 0.433 51 D N 0.053 120.387 120.400 -0.111 0.000 2.117 51 D HA -0.128 4.870 4.640 0.597 0.000 0.197 51 D C 1.996 178.191 176.300 -0.176 0.000 0.987 51 D CA 1.156 55.128 54.000 -0.047 0.000 0.829 51 D CB -0.236 40.611 40.800 0.079 0.000 0.961 51 D HN 0.105 nan 8.370 nan 0.000 0.460 52 V N 1.182 120.784 119.914 -0.520 0.000 2.332 52 V HA -0.248 4.230 4.120 0.597 0.000 0.248 52 V C 2.438 178.378 176.094 -0.256 0.000 1.055 52 V CA 1.257 63.153 62.300 -0.674 0.000 1.038 52 V CB -0.315 31.104 31.823 -0.674 0.000 0.651 52 V HN 0.215 nan 8.190 nan 0.000 0.450 53 M N -0.772 118.719 119.600 -0.181 0.000 2.229 53 M HA -0.122 4.717 4.480 0.597 0.000 0.264 53 M C 2.071 178.341 176.300 -0.050 0.000 1.063 53 M CA 1.481 56.719 55.300 -0.103 0.000 1.114 53 M CB -1.111 31.434 32.600 -0.092 0.000 1.387 53 M HN 0.330 nan 8.290 nan 0.000 0.420 54 K N 0.189 120.571 120.400 -0.030 0.000 1.977 54 K HA -0.198 4.480 4.320 0.597 0.000 0.218 54 K C 1.947 178.569 176.600 0.036 0.000 1.051 54 K CA 1.472 57.765 56.287 0.010 0.000 0.953 54 K CB -0.118 32.403 32.500 0.035 0.000 0.727 54 K HN 0.236 nan 8.250 nan 0.000 0.445 55 E N 0.336 120.588 120.200 0.087 0.000 2.051 55 E HA -0.103 4.605 4.350 0.597 0.000 0.192 55 E C 1.151 177.799 176.600 0.080 0.000 0.991 55 E CA 1.187 57.661 56.400 0.123 0.000 0.799 55 E CB -0.064 29.800 29.700 0.273 0.000 0.748 55 E HN 0.240 nan 8.360 nan 0.000 0.449 61 I N 4.752 125.107 120.570 -0.359 0.000 2.509 61 I HA 0.451 4.979 4.170 0.597 0.000 0.293 61 I C -1.281 174.751 176.117 -0.140 0.000 1.020 61 I CA -0.391 60.817 61.300 -0.152 0.000 1.088 61 I CB 1.332 39.248 38.000 -0.140 0.000 1.267 61 I HN 0.270 nan 8.210 nan 0.000 0.430 62 V N 7.620 127.553 119.914 0.032 0.000 2.384 62 V HA 0.755 5.233 4.120 0.597 0.000 0.287 62 V C 0.197 176.304 176.094 0.021 0.000 1.020 62 V CA -0.572 61.755 62.300 0.045 0.000 0.850 62 V CB 1.155 33.027 31.823 0.082 0.000 0.987 62 V HN 0.882 nan 8.190 nan 0.000 0.436 63 A N 5.775 128.608 122.820 0.022 0.000 2.252 63 A HA 0.754 5.432 4.320 0.597 0.000 0.309 63 A C -0.683 177.003 177.584 0.171 0.000 1.285 63 A CA -0.364 51.732 52.037 0.097 0.000 0.900 63 A CB 0.549 19.564 19.000 0.025 0.000 1.157 63 A HN 0.920 nan 8.150 nan 0.000 0.536 64 L N 4.177 125.482 121.223 0.136 0.000 2.265 64 L HA 0.495 5.193 4.340 0.597 0.000 0.289 64 L C -0.335 176.414 176.870 -0.202 0.000 1.033 64 L CA -0.487 54.307 54.840 -0.076 0.000 0.814 64 L CB 0.655 42.695 42.059 -0.032 0.000 1.203 64 L HN 0.762 nan 8.230 nan 0.000 0.423 65 C N 5.574 124.396 119.300 -0.796 0.000 2.388 65 C HA 0.545 5.363 4.460 0.597 0.000 0.362 65 C C 0.258 175.080 174.990 -0.281 0.000 1.266 65 C CA -0.585 57.859 59.018 -0.956 0.000 2.028 65 C CB 0.622 27.377 27.740 -1.641 0.000 2.440 65 C HN 0.622 nan 8.230 nan 0.000 0.547 66 V N 8.731 128.591 119.914 -0.090 0.000 2.353 66 V HA 0.241 4.719 4.120 0.597 0.000 0.264 66 V C 0.562 176.691 176.094 0.058 0.000 1.049 66 V CA -0.122 62.188 62.300 0.017 0.000 0.896 66 V CB 0.455 32.312 31.823 0.055 0.000 1.025 66 V HN 0.780 nan 8.190 nan 0.000 0.475 67 L N 4.367 125.633 121.223 0.072 0.000 2.472 67 L HA 0.284 4.982 4.340 0.597 0.000 0.260 67 L C 1.439 178.344 176.870 0.058 0.000 1.209 67 L CA 0.163 55.050 54.840 0.079 0.000 0.817 67 L CB 0.542 42.637 42.059 0.059 0.000 1.106 67 L HN 0.749 nan 8.230 nan 0.000 0.479 68 K N 1.003 121.426 120.400 0.038 0.000 2.554 68 K HA -0.342 4.336 4.320 0.597 0.000 0.167 68 K C 1.267 177.972 176.600 0.175 0.000 0.814 68 K CA 1.664 57.986 56.287 0.059 0.000 0.416 68 K CB -1.677 30.838 32.500 0.025 0.000 0.752 68 K HN 0.993 nan 8.250 nan 0.000 0.770 69 G N -0.338 108.540 108.800 0.130 0.000 2.596 69 G HA2 -0.265 4.054 3.960 0.597 0.000 0.223 69 G HA3 -0.265 4.054 3.960 0.597 0.000 0.223 69 G C 1.078 176.085 174.900 0.178 0.000 1.120 69 G CA 1.891 47.077 45.100 0.142 0.000 0.752 69 G HN 0.649 nan 8.290 nan 0.000 0.596 70 G N -0.687 108.229 108.800 0.194 0.000 3.519 70 G HA2 0.316 4.634 3.960 0.597 0.000 0.269 70 G HA3 0.316 4.634 3.960 0.597 0.000 0.269 70 G C 1.103 176.103 174.900 0.167 0.000 1.028 70 G CA 0.554 45.742 45.100 0.147 0.000 0.809 70 G HN 0.544 nan 8.290 nan 0.000 0.521 71 Y N 0.284 120.644 120.300 0.100 0.000 2.274 71 Y HA 0.131 5.038 4.550 0.595 0.000 0.290 71 Y C 2.252 178.257 175.900 0.175 0.000 1.145 71 Y CA 1.051 59.234 58.100 0.139 0.000 1.203 71 Y CB -0.137 38.373 38.460 0.083 0.000 0.984 71 Y HN 0.015 nan 8.280 nan 0.000 0.533 72 K N 0.647 120.551 120.400 -0.827 0.000 1.973 72 K HA -0.157 4.521 4.320 0.597 0.000 0.210 72 K C 2.086 178.589 176.600 -0.161 0.000 1.045 72 K CA 1.637 57.496 56.287 -0.712 0.000 0.937 72 K CB -0.996 30.939 32.500 -0.941 0.000 0.721 72 K HN 0.433 nan 8.250 nan 0.000 0.438 73 F N 1.110 120.965 119.950 -0.159 0.000 2.171 73 F HA -0.187 4.698 4.527 0.596 0.000 0.300 73 F C 2.126 178.019 175.800 0.155 0.000 1.090 73 F CA 1.027 59.106 58.000 0.131 0.000 1.293 73 F CB -0.674 38.459 39.000 0.222 0.000 1.013 73 F HN 0.062 nan 8.300 nan 0.000 0.486 74 F N 0.851 120.715 119.950 -0.143 0.000 2.095 74 F HA -0.149 4.736 4.527 0.598 0.000 0.298 74 F C 2.414 178.121 175.800 -0.155 0.000 1.104 74 F CA 1.939 59.818 58.000 -0.202 0.000 1.232 74 F CB -0.957 38.019 39.000 -0.040 0.000 0.987 74 F HN 0.013 nan 8.300 nan 0.000 0.475 75 A N -0.125 122.757 122.820 0.103 0.000 1.908 75 A HA -0.212 4.466 4.320 0.597 0.000 0.218 75 A C 1.987 179.526 177.584 -0.074 0.000 1.181 75 A CA 2.112 54.177 52.037 0.047 0.000 0.627 75 A CB -0.984 18.092 19.000 0.128 0.000 0.818 75 A HN 0.457 nan 8.150 nan 0.000 0.445 76 D N -0.562 119.814 120.400 -0.039 0.000 2.103 76 D HA -0.092 4.906 4.640 0.597 0.000 0.199 76 D C 1.881 178.150 176.300 -0.052 0.000 0.978 76 D CA 1.172 55.171 54.000 -0.001 0.000 0.829 76 D CB -0.496 40.440 40.800 0.227 0.000 0.981 76 D HN 0.324 nan 8.370 nan 0.000 0.464 77 L N 0.819 121.893 121.223 -0.248 0.000 2.042 77 L HA -0.138 4.560 4.340 0.597 0.000 0.210 77 L C 2.031 178.725 176.870 -0.293 0.000 1.076 77 L CA 1.388 56.030 54.840 -0.330 0.000 0.749 77 L CB -0.436 41.173 42.059 -0.750 0.000 0.893 77 L HN 0.022 nan 8.230 nan 0.000 0.432 78 L N -0.885 120.084 121.223 -0.423 0.000 2.156 78 L HA -0.155 4.543 4.340 0.597 0.000 0.208 78 L C 2.220 178.960 176.870 -0.217 0.000 1.095 78 L CA 1.360 55.977 54.840 -0.373 0.000 0.770 78 L CB -1.313 40.450 42.059 -0.493 0.000 0.914 78 L HN 0.335 nan 8.230 nan 0.000 0.439 79 D N -0.441 119.837 120.400 -0.203 0.000 2.104 79 D HA -0.239 4.759 4.640 0.597 0.000 0.194 79 D C 2.089 178.253 176.300 -0.228 0.000 0.994 79 D CA 1.501 55.369 54.000 -0.221 0.000 0.830 79 D CB -0.163 40.461 40.800 -0.294 0.000 0.959 79 D HN 0.260 nan 8.370 nan 0.000 0.452 80 Y N 0.585 120.820 120.300 -0.109 0.000 2.274 80 Y HA -0.039 4.869 4.550 0.596 0.000 0.290 80 Y C 2.430 178.260 175.900 -0.116 0.000 1.145 80 Y CA 0.404 58.445 58.100 -0.099 0.000 1.203 80 Y CB -0.386 38.015 38.460 -0.098 0.000 0.984 80 Y HN 0.000 nan 8.280 nan 0.000 0.533 81 I N -0.291 120.269 120.570 -0.016 0.000 2.315 81 I HA -0.279 4.249 4.170 0.597 0.000 0.248 81 I C 2.103 178.175 176.117 -0.075 0.000 1.117 81 I CA 1.314 62.566 61.300 -0.080 0.000 1.404 81 I CB -0.252 37.654 38.000 -0.157 0.000 1.071 81 I HN 0.100 nan 8.210 nan 0.000 0.419 82 K N 0.741 121.091 120.400 -0.084 0.000 2.147 82 K HA -0.120 4.558 4.320 0.597 0.000 0.205 82 K C 2.215 178.786 176.600 -0.049 0.000 1.049 82 K CA 1.386 57.630 56.287 -0.071 0.000 0.936 82 K CB -0.215 32.239 32.500 -0.077 0.000 0.722 82 K HN 0.308 nan 8.250 nan 0.000 0.446 83 A N 1.114 123.911 122.820 -0.038 0.000 1.930 83 A HA -0.100 4.578 4.320 0.597 0.000 0.217 83 A C 2.056 179.638 177.584 -0.003 0.000 1.175 83 A CA 1.147 53.176 52.037 -0.013 0.000 0.627 83 A CB -0.492 18.518 19.000 0.015 0.000 0.815 83 A HN 0.144 nan 8.150 nan 0.000 0.443 84 L N -0.400 120.820 121.223 -0.004 0.000 2.109 84 L HA -0.153 4.545 4.340 0.597 0.000 0.207 84 L C 2.125 178.980 176.870 -0.025 0.000 1.086 84 L CA 1.030 55.862 54.840 -0.015 0.000 0.760 84 L CB -0.604 41.440 42.059 -0.026 0.000 0.910 84 L HN 0.298 nan 8.230 nan 0.000 0.437 85 N N 0.387 119.066 118.700 -0.035 0.000 2.223 85 N HA -0.142 4.956 4.740 0.597 0.000 0.185 85 N C 1.822 177.316 175.510 -0.027 0.000 1.016 85 N CA 0.952 53.980 53.050 -0.038 0.000 0.863 85 N CB -0.226 38.231 38.487 -0.050 0.000 0.983 85 N HN 0.243 nan 8.380 nan 0.000 0.429 86 R N 0.296 120.782 120.500 -0.023 0.000 2.159 86 R HA -0.050 4.648 4.340 0.597 0.000 0.237 86 R C 0.855 177.147 176.300 -0.013 0.000 1.131 86 R CA 1.344 57.434 56.100 -0.017 0.000 0.982 86 R CB -0.273 30.018 30.300 -0.015 0.000 0.868 86 R HN 0.423 nan 8.270 nan 0.000 0.453 87 N N 0.029 118.721 118.700 -0.013 0.000 2.412 87 N HA -0.048 5.050 4.740 0.597 0.000 0.184 87 N C 0.044 175.548 175.510 -0.010 0.000 1.101 87 N CA 0.262 53.306 53.050 -0.010 0.000 0.881 87 N CB 0.350 38.832 38.487 -0.008 0.000 0.969 87 N HN 0.115 nan 8.380 nan 0.000 0.459 88 S N 0.092 115.784 115.700 -0.013 0.000 2.568 88 S HA 0.040 4.869 4.470 0.597 0.000 0.282 88 S C 0.502 175.098 174.600 -0.008 0.000 1.338 88 S CA -0.433 57.760 58.200 -0.012 0.000 1.045 88 S CB 0.971 64.162 63.200 -0.016 0.000 0.873 88 S HN 0.020 nan 8.310 nan 0.000 0.516 89 D N 1.259 121.655 120.400 -0.006 0.000 2.144 89 D HA 0.034 5.032 4.640 0.597 0.000 0.200 89 D C 0.636 176.935 176.300 -0.002 0.000 0.978 89 D CA 1.321 55.319 54.000 -0.003 0.000 0.833 89 D CB 0.063 40.861 40.800 -0.002 0.000 0.961 89 D HN 0.543 nan 8.370 nan 0.000 0.470 90 R N -0.198 120.300 120.500 -0.002 0.000 2.599 90 R HA 0.424 5.123 4.340 0.597 0.000 0.295 90 R C -0.600 175.698 176.300 -0.003 0.000 0.963 90 R CA -0.573 55.527 56.100 -0.000 0.000 0.883 90 R CB 2.056 32.358 30.300 0.003 0.000 1.171 90 R HN -0.045 nan 8.270 nan 0.000 0.450 91 S N 3.177 118.877 115.700 -0.001 0.000 2.506 91 S HA 0.164 4.993 4.470 0.597 0.000 0.291 91 S C 0.571 175.172 174.600 0.000 0.000 1.230 91 S CA -0.612 57.586 58.200 -0.003 0.000 1.107 91 S CB -0.555 62.645 63.200 0.000 0.000 0.942 91 S HN 0.526 nan 8.310 nan 0.000 0.502 92 I N 0.446 121.010 120.570 -0.010 0.000 2.312 92 I HA 0.502 5.030 4.170 0.597 0.000 0.290 92 I C -2.618 173.485 176.117 -0.024 0.000 1.008 92 I CA -2.684 58.609 61.300 -0.011 0.000 1.226 92 I CB 0.269 38.253 38.000 -0.026 0.000 1.371 92 I HN 0.257 nan 8.210 nan 0.000 0.468 93 P HA 0.253 nan 4.420 nan 0.000 0.268 93 P C -0.798 176.454 177.300 -0.080 0.000 1.204 93 P CA -0.152 62.966 63.100 0.030 0.000 0.768 93 P CB 0.678 32.469 31.700 0.151 0.000 0.842 94 M N 2.428 121.992 119.600 -0.060 0.000 2.197 94 M HA 0.325 5.163 4.480 0.597 0.000 0.301 94 M C -0.957 175.329 176.300 -0.023 0.000 0.987 94 M CA 0.023 55.250 55.300 -0.122 0.000 0.921 94 M CB 1.349 33.884 32.600 -0.108 0.000 1.569 94 M HN 0.133 nan 8.290 nan 0.000 0.431 95 T N 4.196 118.753 114.554 0.005 0.000 2.799 95 T HA 0.597 5.305 4.350 0.597 0.000 0.286 95 T C -0.704 174.009 174.700 0.021 0.000 0.973 95 T CA -0.532 61.610 62.100 0.071 0.000 1.035 95 T CB 0.848 69.817 68.868 0.167 0.000 0.932 95 T HN 0.504 nan 8.240 nan 0.000 0.469 96 V N 4.175 124.095 119.914 0.010 0.000 2.398 96 V HA 0.411 4.889 4.120 0.597 0.000 0.286 96 V C -0.174 175.787 176.094 -0.221 0.000 1.026 96 V CA -0.712 61.547 62.300 -0.068 0.000 0.868 96 V CB 1.689 33.505 31.823 -0.012 0.000 0.982 96 V HN 0.831 nan 8.190 nan 0.000 0.443 97 D N 2.728 122.914 120.400 -0.357 0.000 2.350 97 D HA 0.638 5.636 4.640 0.597 0.000 0.238 97 D C -1.172 174.724 176.300 -0.674 0.000 0.989 97 D CA -0.105 53.690 54.000 -0.341 0.000 0.921 97 D CB 2.305 43.015 40.800 -0.150 0.000 1.297 97 D HN 0.291 nan 8.370 nan 0.000 0.490 98 F N 0.932 120.820 119.950 -0.103 0.000 2.547 98 F HA 0.479 5.360 4.527 0.591 0.000 0.316 98 F C 0.098 175.847 175.800 -0.086 0.000 1.121 98 F CA -0.956 56.966 58.000 -0.130 0.000 0.911 98 F CB 1.407 40.335 39.000 -0.120 0.000 1.179 98 F HN 0.077 nan 8.300 nan 0.000 0.443 99 I N 0.082 120.705 120.570 0.088 0.000 2.608 99 I HA 0.658 5.186 4.170 0.597 0.000 0.295 99 I C -0.749 175.408 176.117 0.066 0.000 1.049 99 I CA -1.121 60.219 61.300 0.067 0.000 1.063 99 I CB 2.269 40.295 38.000 0.043 0.000 1.248 99 I HN 0.561 nan 8.210 nan 0.000 0.424 100 R N 4.406 124.939 120.500 0.055 0.000 2.349 100 R HA 0.756 5.454 4.340 0.597 0.000 0.299 100 R C -1.530 174.800 176.300 0.051 0.000 1.027 100 R CA -0.590 55.537 56.100 0.045 0.000 0.958 100 R CB 1.384 31.703 30.300 0.030 0.000 1.047 100 R HN 0.804 nan 8.270 nan 0.000 0.468 101 L N 3.596 124.848 121.223 0.048 0.000 2.470 101 L HA 0.482 5.180 4.340 0.597 0.000 0.268 101 L C -1.548 175.345 176.870 0.039 0.000 0.964 101 L CA -0.518 54.354 54.840 0.054 0.000 0.839 101 L CB 1.573 43.665 42.059 0.056 0.000 1.276 101 L HN 0.594 nan 8.230 nan 0.000 0.403 102 K N 2.657 123.086 120.400 0.047 0.000 2.378 102 K HA 0.666 5.344 4.320 0.597 0.000 0.252 102 K C -1.225 175.382 176.600 0.012 0.000 0.931 102 K CA -0.517 55.763 56.287 -0.010 0.000 0.794 102 K CB 2.110 34.590 32.500 -0.033 0.000 1.181 102 K HN 0.618 nan 8.250 nan 0.000 0.425 103 S N 1.870 117.523 115.700 -0.078 0.000 2.549 103 S HA 0.509 5.337 4.470 0.597 0.000 0.297 103 S C -1.487 173.017 174.600 -0.159 0.000 1.115 103 S CA -0.521 57.675 58.200 -0.006 0.000 1.059 103 S CB 0.556 63.769 63.200 0.021 0.000 1.046 103 S HN 0.392 nan 8.310 nan 0.000 0.506 104 Y N -0.214 120.106 120.300 0.033 0.000 2.409 104 Y HA 0.508 5.415 4.550 0.595 0.000 0.343 104 Y C 0.957 176.876 175.900 0.032 0.000 0.973 104 Y CA -1.113 57.004 58.100 0.028 0.000 1.064 104 Y CB 0.265 38.738 38.460 0.021 0.000 1.207 104 Y HN 0.934 nan 8.280 nan 0.000 0.452 105 C N 2.797 122.194 119.300 0.162 0.000 2.665 105 C HA 0.313 5.131 4.460 0.597 0.000 0.416 105 C C 0.604 175.663 174.990 0.116 0.000 1.305 105 C CA 0.287 59.374 59.018 0.115 0.000 1.903 105 C CB -0.474 27.316 27.740 0.083 0.000 2.704 105 C HN 0.753 nan 8.230 nan 0.000 0.629 106 N N 1.771 120.521 118.700 0.082 0.000 2.442 106 N HA 0.504 5.602 4.740 0.597 0.000 0.274 106 N C 0.342 175.880 175.510 0.046 0.000 1.002 106 N CA 0.405 53.492 53.050 0.060 0.000 0.910 106 N CB 1.426 39.944 38.487 0.053 0.000 1.244 106 N HN 0.744 nan 8.380 nan 0.000 0.492 107 D N 1.196 121.619 120.400 0.038 0.000 2.340 107 D HA 0.185 5.183 4.640 0.597 0.000 0.220 107 D C 0.747 177.062 176.300 0.024 0.000 1.039 107 D CA 1.421 55.440 54.000 0.031 0.000 0.866 107 D CB -0.030 40.787 40.800 0.028 0.000 0.913 107 D HN 0.773 nan 8.370 nan 0.000 0.523 108 Q N -0.977 118.837 119.800 0.023 0.000 2.712 108 Q HA 0.789 5.487 4.340 0.597 0.000 0.267 108 Q C 1.691 177.703 176.000 0.020 0.000 1.062 108 Q CA 0.699 56.513 55.803 0.018 0.000 0.888 108 Q CB 0.817 29.563 28.738 0.014 0.000 1.374 108 Q HN 1.165 nan 8.270 nan 0.000 0.498 109 S N -1.295 114.415 115.700 0.016 0.000 4.158 109 S HA -0.340 4.488 4.470 0.597 0.000 0.538 109 S C 1.213 175.825 174.600 0.019 0.000 1.794 109 S CA 3.693 61.902 58.200 0.016 0.000 4.172 109 S CB -1.838 61.371 63.200 0.015 0.000 0.768 109 S HN 2.468 nan 8.310 nan 0.000 0.455 110 T N -0.333 114.234 114.554 0.023 0.000 4.880 110 T HA 0.202 4.910 4.350 0.597 0.000 0.285 110 T C 0.327 175.044 174.700 0.029 0.000 1.378 110 T CA 1.102 63.218 62.100 0.026 0.000 1.155 110 T CB -1.289 67.592 68.868 0.022 0.000 0.810 110 T HN 1.733 nan 8.240 nan 0.000 0.608 111 G N 1.488 110.304 108.800 0.027 0.000 2.441 111 G HA2 0.454 4.772 3.960 0.597 0.000 0.243 111 G HA3 0.454 4.772 3.960 0.597 0.000 0.243 111 G C -0.557 174.365 174.900 0.038 0.000 1.281 111 G CA 0.124 45.241 45.100 0.028 0.000 0.854 111 G HN 0.391 nan 8.290 nan 0.000 0.560 112 D N 0.458 120.882 120.400 0.042 0.000 2.255 112 D HA 0.351 5.349 4.640 0.597 0.000 0.249 112 D C 0.111 176.448 176.300 0.062 0.000 1.078 112 D CA -0.323 53.710 54.000 0.055 0.000 0.896 112 D CB 0.847 41.679 40.800 0.053 0.000 1.194 112 D HN 0.192 nan 8.370 nan 0.000 0.429 113 I N 3.990 124.613 120.570 0.088 0.000 2.328 113 I HA 0.290 4.818 4.170 0.597 0.000 0.287 113 I C 0.043 176.252 176.117 0.153 0.000 1.012 113 I CA -0.731 60.634 61.300 0.108 0.000 1.195 113 I CB 0.965 39.036 38.000 0.119 0.000 1.350 113 I HN 0.026 nan 8.210 nan 0.000 0.464 114 K N 5.855 126.328 120.400 0.121 0.000 2.270 114 K HA 0.635 5.313 4.320 0.597 0.000 0.255 114 K C -1.054 175.624 176.600 0.130 0.000 0.936 114 K CA -0.773 55.591 56.287 0.129 0.000 0.809 114 K CB 3.029 35.582 32.500 0.088 0.000 1.131 114 K HN 0.237 nan 8.250 nan 0.000 0.427 115 V N 4.530 124.544 119.914 0.167 0.000 2.378 115 V HA 0.369 4.848 4.120 0.597 0.000 0.288 115 V C -0.137 176.020 176.094 0.105 0.000 1.016 115 V CA -1.094 61.289 62.300 0.138 0.000 0.840 115 V CB 1.060 33.004 31.823 0.201 0.000 0.994 115 V HN 0.662 nan 8.190 nan 0.000 0.431 116 I N 1.894 122.511 120.570 0.079 0.000 2.336 116 I HA 0.904 5.432 4.170 0.597 0.000 0.292 116 I C 0.722 176.876 176.117 0.061 0.000 0.991 116 I CA 0.457 61.799 61.300 0.070 0.000 1.227 116 I CB 1.724 39.766 38.000 0.070 0.000 1.366 116 I HN 0.503 nan 8.210 nan 0.000 0.466 117 G N 3.663 112.496 108.800 0.055 0.000 2.599 117 G HA2 0.421 4.740 3.960 0.597 0.000 0.196 117 G HA3 0.421 4.740 3.960 0.597 0.000 0.196 117 G C 0.548 175.470 174.900 0.036 0.000 1.148 117 G CA 0.227 45.353 45.100 0.044 0.000 0.809 117 G HN 0.932 nan 8.290 nan 0.000 0.764 121 L N 3.289 124.397 121.223 -0.191 0.000 2.685 121 L HA 0.381 5.079 4.340 0.597 0.000 0.297 121 L C 1.573 178.146 176.870 -0.496 0.000 1.367 121 L CA 0.188 54.784 54.840 -0.407 0.000 0.703 121 L CB 0.741 42.386 42.059 -0.691 0.000 1.039 121 L HN 0.531 nan 8.230 nan 0.000 0.529 122 S N -0.596 114.976 115.700 -0.213 0.000 2.453 122 S HA -0.030 4.798 4.470 0.597 0.000 0.231 122 S C 1.271 175.814 174.600 -0.095 0.000 1.005 122 S CA 1.207 59.339 58.200 -0.113 0.000 0.949 122 S CB -0.150 63.029 63.200 -0.034 0.000 0.774 122 S HN 0.333 nan 8.310 nan 0.000 0.510 123 T N 1.868 116.358 114.554 -0.106 0.000 3.540 123 T HA 0.615 5.323 4.350 0.597 0.000 0.269 123 T C 0.492 175.152 174.700 -0.067 0.000 1.481 123 T CA -0.212 61.850 62.100 -0.065 0.000 1.224 123 T CB -0.033 68.816 68.868 -0.033 0.000 1.192 123 T HN 0.374 nan 8.240 nan 0.000 0.756 124 L N -0.285 120.896 121.223 -0.070 0.000 3.154 124 L HA 0.160 4.858 4.340 0.597 0.000 0.280 124 L C 0.511 177.406 176.870 0.041 0.000 1.134 124 L CA -0.051 54.773 54.840 -0.027 0.000 1.037 124 L CB 0.432 42.437 42.059 -0.090 0.000 1.571 124 L HN 0.263 nan 8.230 nan 0.000 0.576 125 T N 0.916 115.501 114.554 0.051 0.000 2.834 125 T HA 0.348 5.056 4.350 0.597 0.000 0.298 125 T C 1.181 175.902 174.700 0.035 0.000 0.966 125 T CA 0.750 62.892 62.100 0.069 0.000 1.141 125 T CB 1.018 69.932 68.868 0.077 0.000 0.905 125 T HN 0.492 nan 8.240 nan 0.000 0.535 126 G N 2.545 111.370 108.800 0.041 0.000 2.168 126 G HA2 -0.236 4.082 3.960 0.597 0.000 0.263 126 G HA3 -0.236 4.082 3.960 0.597 0.000 0.263 126 G C 0.120 175.040 174.900 0.033 0.000 0.977 126 G CA -0.007 45.110 45.100 0.029 0.000 0.659 126 G HN 0.619 nan 8.290 nan 0.000 0.533 127 K N -0.038 120.391 120.400 0.048 0.000 2.166 127 K HA 0.472 5.150 4.320 0.597 0.000 0.245 127 K C -0.308 176.346 176.600 0.090 0.000 0.967 127 K CA -1.184 55.153 56.287 0.084 0.000 0.863 127 K CB 0.676 33.237 32.500 0.102 0.000 1.107 127 K HN 0.080 nan 8.250 nan 0.000 0.436 128 N N 0.519 119.284 118.700 0.107 0.000 2.411 128 N HA 0.156 5.254 4.740 0.597 0.000 0.259 128 N C -0.794 174.761 175.510 0.075 0.000 1.103 128 N CA -0.251 52.847 53.050 0.081 0.000 0.954 128 N CB 0.702 39.228 38.487 0.066 0.000 1.085 128 N HN 0.187 nan 8.380 nan 0.000 0.485 129 V N 2.697 122.654 119.914 0.073 0.000 2.427 129 V HA 0.361 4.839 4.120 0.597 0.000 0.286 129 V C -0.127 176.015 176.094 0.080 0.000 1.034 129 V CA -0.920 61.421 62.300 0.068 0.000 0.893 129 V CB 1.320 33.183 31.823 0.066 0.000 0.982 129 V HN 0.432 nan 8.190 nan 0.000 0.452 130 L N 6.523 127.791 121.223 0.075 0.000 2.280 130 L HA 0.558 5.256 4.340 0.597 0.000 0.287 130 L C -0.327 176.613 176.870 0.116 0.000 1.023 130 L CA -0.012 54.888 54.840 0.100 0.000 0.819 130 L CB 0.927 43.017 42.059 0.052 0.000 1.212 130 L HN 0.448 nan 8.230 nan 0.000 0.420 131 I N 6.408 127.057 120.570 0.132 0.000 2.396 131 I HA 0.217 4.745 4.170 0.597 0.000 0.289 131 I C -0.212 176.014 176.117 0.182 0.000 1.056 131 I CA -0.372 61.008 61.300 0.135 0.000 1.365 131 I CB 1.174 39.244 38.000 0.117 0.000 1.407 131 I HN 0.269 nan 8.210 nan 0.000 0.509 132 V N 7.317 127.359 119.914 0.213 0.000 2.370 132 V HA 0.357 4.836 4.120 0.597 0.000 0.283 132 V C 0.245 176.512 176.094 0.289 0.000 1.023 132 V CA -0.596 61.879 62.300 0.291 0.000 0.857 132 V CB 1.608 33.662 31.823 0.384 0.000 0.985 132 V HN 0.731 nan 8.190 nan 0.000 0.443 133 E N 2.398 122.785 120.200 0.313 0.000 2.339 133 E HA 0.406 5.114 4.350 0.597 0.000 0.262 133 E C -0.376 176.376 176.600 0.253 0.000 0.934 133 E CA -0.782 55.760 56.400 0.237 0.000 0.802 133 E CB 2.102 31.892 29.700 0.150 0.000 1.275 133 E HN 0.568 nan 8.360 nan 0.000 0.427 134 D N 0.054 120.536 120.400 0.136 0.000 2.338 134 D HA 0.191 5.189 4.640 0.597 0.000 0.224 134 D C 0.168 176.441 176.300 -0.046 0.000 0.967 134 D CA 0.725 54.742 54.000 0.029 0.000 0.896 134 D CB 1.038 41.867 40.800 0.050 0.000 1.028 134 D HN 0.219 nan 8.370 nan 0.000 0.493 135 I N 0.414 120.980 120.570 -0.007 0.000 2.722 135 I HA 0.268 4.796 4.170 0.597 0.000 0.292 135 I C -1.769 174.350 176.117 0.004 0.000 1.267 135 I CA -0.606 60.681 61.300 -0.021 0.000 1.036 135 I CB 2.358 40.324 38.000 -0.055 0.000 1.281 135 I HN -0.290 nan 8.210 nan 0.000 0.423 136 I N 7.327 127.901 120.570 0.007 0.000 2.362 136 I HA 0.346 4.874 4.170 0.597 0.000 0.289 136 I C -0.225 175.899 176.117 0.012 0.000 0.994 136 I CA -0.116 61.195 61.300 0.018 0.000 1.158 136 I CB 1.544 39.558 38.000 0.024 0.000 1.315 136 I HN 0.640 nan 8.210 nan 0.000 0.451 137 D N 2.486 122.896 120.400 0.017 0.000 3.061 137 D HA -0.054 4.944 4.640 0.597 0.000 0.243 137 D C 1.854 178.172 176.300 0.030 0.000 1.572 137 D CA 1.293 55.306 54.000 0.022 0.000 1.269 137 D CB 0.097 40.911 40.800 0.025 0.000 1.023 137 D HN 0.497 nan 8.370 nan 0.000 0.280 138 T N -2.402 112.174 114.554 0.037 0.000 2.942 138 T HA 0.232 4.940 4.350 0.597 0.000 0.265 138 T C 1.686 176.406 174.700 0.032 0.000 1.062 138 T CA 1.609 63.731 62.100 0.037 0.000 1.139 138 T CB -0.143 68.751 68.868 0.044 0.000 0.883 138 T HN 0.519 nan 8.240 nan 0.000 0.468 139 G N 1.040 109.860 108.800 0.033 0.000 2.141 139 G HA2 -0.269 4.049 3.960 0.597 0.000 0.242 139 G HA3 -0.269 4.049 3.960 0.597 0.000 0.242 139 G C 0.701 175.623 174.900 0.036 0.000 0.982 139 G CA 0.519 45.638 45.100 0.032 0.000 0.662 139 G HN 0.583 nan 8.290 nan 0.000 0.527 140 K N -0.386 120.038 120.400 0.040 0.000 2.167 140 K HA 0.070 4.749 4.320 0.597 0.000 0.203 140 K C 2.641 179.270 176.600 0.048 0.000 1.052 140 K CA 1.561 57.874 56.287 0.043 0.000 0.956 140 K CB -0.118 32.410 32.500 0.046 0.000 0.735 140 K HN 0.371 nan 8.250 nan 0.000 0.451 141 T N 1.327 115.911 114.554 0.050 0.000 2.737 141 T HA -0.175 4.533 4.350 0.597 0.000 0.265 141 T C 1.676 176.410 174.700 0.056 0.000 1.038 141 T CA 1.415 63.547 62.100 0.054 0.000 1.144 141 T CB -0.117 68.783 68.868 0.054 0.000 0.866 141 T HN 0.268 nan 8.240 nan 0.000 0.434 142 M N 0.986 120.618 119.600 0.054 0.000 2.065 142 M HA -0.206 4.632 4.480 0.597 0.000 0.259 142 M C 2.536 178.867 176.300 0.051 0.000 1.069 142 M CA 1.800 57.134 55.300 0.056 0.000 1.110 142 M CB -0.263 32.367 32.600 0.050 0.000 1.328 142 M HN 0.197 nan 8.290 nan 0.000 0.405 143 Q N -0.770 119.056 119.800 0.044 0.000 2.124 143 Q HA -0.168 4.530 4.340 0.597 0.000 0.202 143 Q C 1.561 177.587 176.000 0.044 0.000 0.977 143 Q CA 2.286 58.112 55.803 0.040 0.000 0.850 143 Q CB -0.056 28.703 28.738 0.034 0.000 0.901 143 Q HN 0.601 nan 8.270 nan 0.000 0.429 144 T N 1.170 115.753 114.554 0.048 0.000 2.777 144 T HA -0.079 4.629 4.350 0.597 0.000 0.266 144 T C 1.809 176.544 174.700 0.060 0.000 1.040 144 T CA 0.986 63.117 62.100 0.052 0.000 1.141 144 T CB -0.118 68.784 68.868 0.056 0.000 0.868 144 T HN 0.231 nan 8.240 nan 0.000 0.444 145 L N 0.258 121.518 121.223 0.063 0.000 2.093 145 L HA -0.053 4.646 4.340 0.597 0.000 0.208 145 L C 2.359 179.272 176.870 0.072 0.000 1.085 145 L CA 0.525 55.407 54.840 0.070 0.000 0.755 145 L CB -0.524 41.578 42.059 0.071 0.000 0.904 145 L HN 0.191 nan 8.230 nan 0.000 0.435 146 L N -0.012 121.249 121.223 0.063 0.000 1.970 146 L HA -0.218 4.480 4.340 0.597 0.000 0.212 146 L C 2.934 179.839 176.870 0.058 0.000 1.071 146 L CA 2.385 57.261 54.840 0.059 0.000 0.751 146 L CB -1.293 40.794 42.059 0.047 0.000 0.889 146 L HN 0.409 nan 8.230 nan 0.000 0.432 147 S N -1.202 114.527 115.700 0.049 0.000 2.419 147 S HA -0.174 4.654 4.470 0.597 0.000 0.233 147 S C 1.968 176.597 174.600 0.047 0.000 1.016 147 S CA 1.030 59.254 58.200 0.039 0.000 0.974 147 S CB -0.765 62.453 63.200 0.029 0.000 0.786 147 S HN 0.294 nan 8.310 nan 0.000 0.492 148 L N 1.415 122.682 121.223 0.073 0.000 2.109 148 L HA 0.161 4.859 4.340 0.597 0.000 0.207 148 L C 2.414 179.399 176.870 0.192 0.000 1.086 148 L CA 1.238 56.147 54.840 0.115 0.000 0.760 148 L CB -0.502 41.632 42.059 0.124 0.000 0.910 148 L HN 0.217 nan 8.230 nan 0.000 0.437 149 V N -0.703 119.306 119.914 0.159 0.000 2.407 149 V HA -0.170 4.309 4.120 0.597 0.000 0.245 149 V C 2.669 178.863 176.094 0.166 0.000 1.041 149 V CA 1.327 63.739 62.300 0.188 0.000 1.040 149 V CB -0.468 31.426 31.823 0.119 0.000 0.671 149 V HN 0.356 nan 8.190 nan 0.000 0.455 150 R N 0.014 120.572 120.500 0.096 0.000 2.200 150 R HA -0.188 4.510 4.340 0.597 0.000 0.234 150 R C 2.258 178.573 176.300 0.025 0.000 1.127 150 R CA 1.206 57.340 56.100 0.058 0.000 0.989 150 R CB -0.485 29.836 30.300 0.035 0.000 0.869 150 R HN 0.591 nan 8.270 nan 0.000 0.459 151 Q N -1.033 118.762 119.800 -0.008 0.000 2.226 151 Q HA -0.158 4.540 4.340 0.597 0.000 0.204 151 Q C 0.445 176.269 176.000 -0.292 0.000 0.975 151 Q CA 1.311 57.011 55.803 -0.173 0.000 0.866 151 Q CB 0.163 28.739 28.738 -0.269 0.000 0.915 151 Q HN 0.462 nan 8.270 nan 0.000 0.440 152 Y N -0.626 119.685 120.300 0.018 0.000 2.524 152 Y HA 0.205 4.763 4.550 0.014 0.000 0.266 152 Y C 0.584 176.494 175.900 0.017 0.000 1.180 152 Y CA 0.394 58.505 58.100 0.017 0.000 1.244 152 Y CB -0.267 38.205 38.460 0.019 0.000 1.125 152 Y HN 0.205 nan 8.280 nan 0.000 0.524 153 N N 0.991 119.754 118.700 0.105 0.000 2.608 153 N HA -0.139 4.959 4.740 0.597 0.000 0.273 153 N C -2.957 172.602 175.510 0.081 0.000 1.133 153 N CA 0.306 53.399 53.050 0.071 0.000 0.726 153 N CB -2.134 36.381 38.487 0.046 0.000 0.890 153 N HN 0.125 nan 8.380 nan 0.000 0.548 154 P HA 0.430 nan 4.420 nan 0.000 0.277 154 P C 1.146 178.481 177.300 0.057 0.000 1.240 154 P CA 0.573 63.718 63.100 0.075 0.000 0.798 154 P CB 0.992 32.739 31.700 0.079 0.000 0.979 155 K N 2.159 122.592 120.400 0.054 0.000 2.057 155 K HA -0.031 4.647 4.320 0.597 0.000 0.207 155 K C 1.318 177.946 176.600 0.047 0.000 1.049 155 K CA 1.549 57.864 56.287 0.047 0.000 0.931 155 K CB -0.353 nan 32.500 nan 0.000 0.714 155 K HN 0.690 nan 8.250 nan 0.000 0.440 156 M N -0.712 118.921 119.600 0.055 0.000 2.484 156 M HA 0.547 5.385 4.480 0.597 0.000 0.289 156 M C -1.990 174.348 176.300 0.064 0.000 1.206 156 M CA -0.885 54.448 55.300 0.055 0.000 0.892 156 M CB 2.585 35.220 32.600 0.059 0.000 1.712 156 M HN -0.014 nan 8.290 nan 0.000 0.462 157 V N 4.045 123.996 119.914 0.060 0.000 2.531 157 V HA 0.700 5.179 4.120 0.597 0.000 0.301 157 V C -1.476 174.661 176.094 0.072 0.000 1.034 157 V CA -0.276 62.065 62.300 0.069 0.000 0.865 157 V CB 2.179 34.039 31.823 0.062 0.000 0.995 157 V HN 0.936 nan 8.190 nan 0.000 0.424 158 K N 3.673 124.136 120.400 0.105 0.000 2.426 158 K HA 0.768 5.446 4.320 0.597 0.000 0.251 158 K C -1.477 175.217 176.600 0.158 0.000 0.941 158 K CA -0.425 55.939 56.287 0.129 0.000 0.808 158 K CB 2.507 35.165 32.500 0.264 0.000 1.265 158 K HN 0.465 nan 8.250 nan 0.000 0.432 159 V N 2.073 122.065 119.914 0.130 0.000 2.417 159 V HA 0.752 5.230 4.120 0.597 0.000 0.291 159 V C -0.656 175.593 176.094 0.258 0.000 1.024 159 V CA -0.929 61.466 62.300 0.160 0.000 0.861 159 V CB 1.420 33.300 31.823 0.094 0.000 0.985 159 V HN 0.845 nan 8.190 nan 0.000 0.436 160 A N 3.633 126.648 122.820 0.324 0.000 2.318 160 A HA 0.851 5.529 4.320 0.597 0.000 0.324 160 A C -0.231 177.554 177.584 0.335 0.000 1.170 160 A CA -0.474 51.792 52.037 0.383 0.000 0.810 160 A CB 1.612 20.818 19.000 0.344 0.000 1.198 160 A HN 0.773 nan 8.150 nan 0.000 0.484 161 S N 1.809 117.674 115.700 0.275 0.000 2.571 161 S HA 0.407 5.236 4.470 0.597 0.000 0.284 161 S C 0.452 175.062 174.600 0.017 0.000 1.128 161 S CA -0.557 57.743 58.200 0.167 0.000 0.970 161 S CB 1.136 64.394 63.200 0.096 0.000 1.039 161 S HN 1.091 nan 8.310 nan 0.000 0.485 162 L N 5.129 126.149 121.223 -0.338 0.000 2.093 162 L HA 0.376 5.074 4.340 0.597 0.000 0.208 162 L C -0.488 176.318 176.870 -0.107 0.000 1.085 162 L CA 1.926 56.458 54.840 -0.513 0.000 0.755 162 L CB -0.127 41.269 42.059 -1.105 0.000 0.904 162 L HN 0.593 nan 8.230 nan 0.000 0.435 163 L N -0.786 120.388 121.223 -0.083 0.000 2.381 163 L HA 0.536 5.234 4.340 0.597 0.000 0.268 163 L C -0.910 175.964 176.870 0.005 0.000 0.997 163 L CA -0.637 54.203 54.840 -0.000 0.000 0.818 163 L CB 1.813 43.857 42.059 -0.026 0.000 1.310 163 L HN -0.382 nan 8.230 nan 0.000 0.416 164 V N 2.941 122.867 119.914 0.020 0.000 2.525 164 V HA 0.429 4.908 4.120 0.597 0.000 0.299 164 V C -0.042 176.059 176.094 0.011 0.000 1.034 164 V CA -1.081 61.226 62.300 0.011 0.000 0.863 164 V CB 2.039 33.865 31.823 0.006 0.000 0.999 164 V HN 0.602 nan 8.190 nan 0.000 0.423 165 K N 2.963 123.370 120.400 0.011 0.000 2.218 165 K HA 0.396 5.074 4.320 0.597 0.000 0.276 165 K C 0.309 176.915 176.600 0.010 0.000 1.022 165 K CA -0.575 55.721 56.287 0.016 0.000 0.946 165 K CB 1.196 33.709 32.500 0.022 0.000 1.000 165 K HN 0.450 nan 8.250 nan 0.000 0.468 166 R N 2.380 122.884 120.500 0.006 0.000 4.164 166 R HA 0.045 4.743 4.340 0.597 0.000 0.195 166 R C -0.759 175.548 176.300 0.011 0.000 1.712 166 R CA 0.194 56.294 56.100 0.001 0.000 1.457 166 R CB -0.424 29.868 30.300 -0.012 0.000 1.387 166 R HN 0.516 nan 8.270 nan 0.000 0.785 167 T N 1.438 116.002 114.554 0.016 0.000 2.912 167 T HA 0.427 5.135 4.350 0.597 0.000 0.288 167 T C -2.349 172.361 174.700 0.017 0.000 1.030 167 T CA -1.696 60.417 62.100 0.022 0.000 1.020 167 T CB 1.842 70.728 68.868 0.031 0.000 1.056 167 T HN 0.187 nan 8.240 nan 0.000 0.480 168 P HA 0.595 nan 4.420 nan 0.000 0.276 168 P C -0.258 177.053 177.300 0.018 0.000 1.235 168 P CA -0.274 62.835 63.100 0.015 0.000 0.772 168 P CB 0.308 32.017 31.700 0.015 0.000 0.871 169 R N 0.967 121.476 120.500 0.015 0.000 2.855 169 R HA 0.573 5.271 4.340 0.597 0.000 0.266 169 R C 1.271 177.580 176.300 0.014 0.000 1.034 169 R CA -0.224 55.886 56.100 0.017 0.000 0.944 169 R CB 0.034 nan 30.300 nan 0.000 1.219 169 R HN 0.351 nan 8.270 nan 0.000 0.474 170 S N -0.473 115.237 115.700 0.016 0.000 2.456 170 S HA -0.084 4.744 4.470 0.597 0.000 0.232 170 S C 0.952 175.558 174.600 0.010 0.000 1.046 170 S CA 2.474 60.682 58.200 0.013 0.000 1.175 170 S CB -0.281 62.928 63.200 0.015 0.000 1.129 170 S HN 1.741 nan 8.310 nan 0.000 0.420 171 V N -0.247 119.673 119.914 0.009 0.000 5.687 171 V HA 0.156 4.634 4.120 0.597 0.000 0.406 171 V C 0.369 176.466 176.094 0.005 0.000 1.312 171 V CA 0.200 62.503 62.300 0.005 0.000 2.247 171 V CB -1.136 30.689 31.823 0.003 0.000 0.116 171 V HN 0.601 nan 8.190 nan 0.000 0.470 172 G N 0.570 109.375 108.800 0.008 0.000 2.597 172 G HA2 0.449 4.767 3.960 0.597 0.000 0.194 172 G HA3 0.449 4.767 3.960 0.597 0.000 0.194 172 G C 0.342 175.244 174.900 0.003 0.000 1.625 172 G CA 0.567 45.673 45.100 0.009 0.000 1.050 172 G HN 1.838 nan 8.290 nan 0.000 0.531 173 Y N 0.003 120.306 120.300 0.004 0.000 2.700 173 Y HA 0.701 5.609 4.550 0.597 0.000 0.333 173 Y C 0.901 176.795 175.900 -0.010 0.000 1.036 173 Y CA -0.726 57.372 58.100 -0.004 0.000 1.287 173 Y CB -1.296 37.164 38.460 -0.000 0.000 1.132 173 Y HN 0.930 nan 8.280 nan 0.000 0.510 174 K N 3.270 123.659 120.400 -0.017 0.000 2.604 174 K HA 0.207 4.885 4.320 0.597 0.000 0.278 174 K C -2.389 174.189 176.600 -0.037 0.000 0.975 174 K CA -0.327 55.945 56.287 -0.024 0.000 1.066 174 K CB -1.088 31.392 32.500 -0.033 0.000 0.840 174 K HN 0.718 nan 8.250 nan 0.000 0.491 175 P HA 0.180 nan 4.420 nan 0.000 0.268 175 P C -0.531 176.703 177.300 -0.111 0.000 1.205 175 P CA -0.189 62.891 63.100 -0.035 0.000 0.771 175 P CB 0.813 32.516 31.700 0.004 0.000 0.858 176 D N 0.929 121.208 120.400 -0.203 0.000 2.120 176 D HA 0.001 4.999 4.640 0.597 0.000 0.202 176 D C -0.144 175.772 176.300 -0.639 0.000 0.972 176 D CA 1.354 55.051 54.000 -0.505 0.000 0.837 176 D CB -0.165 40.174 40.800 -0.768 0.000 0.989 176 D HN 0.341 nan 8.370 nan 0.000 0.469 177 F N 0.652 120.610 119.950 0.013 0.000 2.403 177 F HA 0.440 5.324 4.527 0.594 0.000 0.355 177 F C -0.495 175.314 175.800 0.016 0.000 1.119 177 F CA -1.076 56.930 58.000 0.010 0.000 1.007 177 F CB 1.339 40.354 39.000 0.026 0.000 1.194 177 F HN -0.354 nan 8.300 nan 0.000 0.443 178 V N 2.963 122.941 119.914 0.108 0.000 2.409 178 V HA 0.462 4.941 4.120 0.597 0.000 0.291 178 V C 0.816 176.876 176.094 -0.056 0.000 1.020 178 V CA -0.508 61.809 62.300 0.029 0.000 0.848 178 V CB 1.216 33.028 31.823 -0.020 0.000 0.990 178 V HN 0.940 nan 8.190 nan 0.000 0.430 179 G N 3.971 112.728 108.800 -0.073 0.000 2.505 179 G HA2 -0.017 4.301 3.960 0.597 0.000 0.214 179 G HA3 -0.017 4.301 3.960 0.597 0.000 0.214 179 G C 0.048 174.558 174.900 -0.650 0.000 1.237 179 G CA 0.941 45.865 45.100 -0.294 0.000 0.802 179 G HN 0.462 nan 8.290 nan 0.000 0.549 180 F N -0.361 119.540 119.950 -0.082 0.000 2.561 180 F HA 0.444 5.328 4.527 0.596 0.000 0.313 180 F C -0.282 175.470 175.800 -0.080 0.000 1.126 180 F CA -1.001 56.948 58.000 -0.086 0.000 0.918 180 F CB 2.449 41.389 39.000 -0.100 0.000 1.199 180 F HN -0.020 nan 8.300 nan 0.000 0.444 181 E N 5.148 125.386 120.200 0.063 0.000 2.115 181 E HA 0.514 5.222 4.350 0.597 0.000 0.282 181 E C -1.000 175.589 176.600 -0.018 0.000 0.987 181 E CA -0.402 56.005 56.400 0.012 0.000 0.797 181 E CB 0.967 30.653 29.700 -0.023 0.000 1.086 181 E HN 0.687 nan 8.360 nan 0.000 0.397 182 I N 1.163 121.715 120.570 -0.030 0.000 2.846 182 I HA 0.662 5.190 4.170 0.597 0.000 0.307 182 I C -2.637 173.426 176.117 -0.089 0.000 1.053 182 I CA -3.127 58.106 61.300 -0.112 0.000 1.050 182 I CB 1.814 39.794 38.000 -0.033 0.000 1.239 182 I HN 0.236 nan 8.210 nan 0.000 0.439 183 P HA 0.007 nan 4.420 nan 0.000 0.270 183 P C -0.882 176.473 177.300 0.093 0.000 1.227 183 P CA 0.059 63.144 63.100 -0.026 0.000 0.788 183 P CB 0.325 32.011 31.700 -0.022 0.000 0.926 184 D N 1.728 122.175 120.400 0.078 0.000 2.600 184 D HA 0.046 5.044 4.640 0.597 0.000 0.226 184 D C -0.471 175.898 176.300 0.116 0.000 1.119 184 D CA 0.328 54.379 54.000 0.085 0.000 1.051 184 D CB -0.702 40.134 40.800 0.059 0.000 1.106 184 D HN 0.003 nan 8.370 nan 0.000 0.491 185 K N 1.305 121.798 120.400 0.155 0.000 2.395 185 K HA 0.308 4.986 4.320 0.597 0.000 0.247 185 K C -0.702 175.956 176.600 0.096 0.000 0.973 185 K CA -0.979 55.386 56.287 0.129 0.000 0.828 185 K CB 1.338 33.904 32.500 0.110 0.000 1.272 185 K HN 0.135 nan 8.250 nan 0.000 0.439 186 F N 2.428 122.350 119.950 -0.047 0.000 2.424 186 F HA 0.202 5.087 4.527 0.597 0.000 0.356 186 F C 0.088 175.799 175.800 -0.148 0.000 1.110 186 F CA -0.439 57.525 58.000 -0.060 0.000 1.161 186 F CB 0.576 39.550 39.000 -0.043 0.000 1.115 186 F HN 0.165 nan 8.300 nan 0.000 0.507 187 V N 5.465 125.125 119.914 -0.424 0.000 2.815 187 V HA 0.906 5.384 4.120 0.597 0.000 0.314 187 V C -0.735 175.147 176.094 -0.353 0.000 1.064 187 V CA -0.721 61.374 62.300 -0.342 0.000 0.952 187 V CB 1.134 32.803 31.823 -0.257 0.000 1.020 187 V HN 0.735 nan 8.190 nan 0.000 0.439 188 V N -0.779 118.943 119.914 -0.320 0.000 3.160 188 V HA 1.118 5.596 4.120 0.597 0.000 0.310 188 V C 0.241 176.190 176.094 -0.241 0.000 1.181 188 V CA -0.275 61.844 62.300 -0.302 0.000 1.047 188 V CB 0.918 32.359 31.823 -0.637 0.000 1.068 188 V HN 2.668 nan 8.190 nan 0.000 0.441 189 G N -0.150 108.592 108.800 -0.097 0.000 2.629 189 G HA2 0.261 4.580 3.960 0.597 0.000 0.686 189 G HA3 0.261 4.580 3.960 0.597 0.000 0.686 189 G C -0.503 174.464 174.900 0.111 0.000 1.232 189 G CA 0.459 45.567 45.100 0.014 0.000 0.803 189 G HN 2.621 nan 8.290 nan 0.000 0.638 190 Y N -1.182 119.120 120.300 0.002 0.000 2.745 190 Y HA -0.332 4.576 4.550 0.597 0.000 0.477 190 Y C 2.402 178.312 175.900 0.016 0.000 1.099 190 Y CA 4.955 63.071 58.100 0.027 0.000 2.900 190 Y CB -1.574 36.908 38.460 0.036 0.000 1.080 190 Y HN 2.304 nan 8.280 nan 0.000 0.599 191 A N -0.256 122.435 122.820 -0.214 0.000 2.324 191 A HA 0.475 5.153 4.320 0.597 0.000 0.220 191 A C -0.269 177.269 177.584 -0.077 0.000 1.209 191 A CA 0.340 52.208 52.037 -0.282 0.000 0.918 191 A CB 0.330 19.220 19.000 -0.184 0.000 0.959 191 A HN 0.161 nan 8.150 nan 0.000 0.507 192 L N 2.430 123.646 121.223 -0.012 0.000 2.296 192 L HA 0.368 5.066 4.340 0.597 0.000 0.286 192 L C -0.722 176.195 176.870 0.079 0.000 1.023 192 L CA -0.419 54.427 54.840 0.011 0.000 0.812 192 L CB 1.015 43.044 42.059 -0.050 0.000 1.223 192 L HN 0.476 nan 8.230 nan 0.000 0.421 193 D N 2.032 122.513 120.400 0.136 0.000 2.440 193 D HA 0.244 5.242 4.640 0.597 0.000 0.258 193 D C -1.268 175.268 176.300 0.394 0.000 1.092 193 D CA -0.402 53.744 54.000 0.243 0.000 1.016 193 D CB 2.272 43.167 40.800 0.159 0.000 1.141 193 D HN 0.349 nan 8.370 nan 0.000 0.552 194 Y N 0.286 120.814 120.300 0.380 0.000 2.402 194 Y HA 0.192 5.100 4.550 0.597 0.000 0.325 194 Y C -0.380 175.719 175.900 0.332 0.000 1.009 194 Y CA -0.756 57.586 58.100 0.403 0.000 1.278 194 Y CB 0.222 39.031 38.460 0.581 0.000 1.105 194 Y HN 0.387 nan 8.280 nan 0.000 0.476 195 N N 5.528 124.194 118.700 -0.057 0.000 2.714 195 N HA -0.238 4.860 4.740 0.597 0.000 0.252 195 N C -0.277 175.235 175.510 0.004 0.000 1.014 195 N CA 1.601 54.632 53.050 -0.031 0.000 0.735 195 N CB -0.543 37.914 38.487 -0.051 0.000 0.924 195 N HN 0.895 nan 8.380 nan 0.000 0.540 196 E N -4.450 115.726 120.200 -0.040 0.000 4.028 196 E HA -0.252 4.456 4.350 0.597 0.000 0.343 196 E C -0.212 176.205 176.600 -0.306 0.000 0.700 196 E CA 1.264 57.559 56.400 -0.176 0.000 1.288 196 E CB -1.739 27.802 29.700 -0.265 0.000 1.677 196 E HN 0.693 nan 8.360 nan 0.000 0.424 197 Y N -0.367 119.865 120.300 -0.114 0.000 2.392 197 Y HA 0.439 5.347 4.550 0.597 0.000 0.323 197 Y C 1.510 177.300 175.900 -0.184 0.000 1.291 197 Y CA -0.109 57.771 58.100 -0.366 0.000 1.345 197 Y CB 0.345 38.212 38.460 -0.988 0.000 1.320 197 Y HN -0.065 nan 8.280 nan 0.000 0.518 198 F N -2.207 117.766 119.950 0.038 0.000 2.748 198 F HA -0.329 4.556 4.527 0.596 0.000 0.370 198 F C 1.503 177.321 175.800 0.031 0.000 0.620 198 F CA 0.404 58.328 58.000 -0.127 0.000 1.233 198 F CB -1.260 37.605 39.000 -0.224 0.000 1.708 198 F HN 0.537 nan 8.300 nan 0.000 0.298 199 R N 0.959 121.567 120.500 0.180 0.000 2.120 199 R HA -0.144 4.554 4.340 0.597 0.000 0.234 199 R C 1.794 178.174 176.300 0.133 0.000 1.123 199 R CA 1.659 57.835 56.100 0.126 0.000 0.975 199 R CB -0.428 29.921 30.300 0.081 0.000 0.866 199 R HN 0.602 nan 8.270 nan 0.000 0.446 200 D N 0.463 120.980 120.400 0.195 0.000 2.349 200 D HA -0.086 4.912 4.640 0.597 0.000 0.224 200 D C 0.514 176.947 176.300 0.222 0.000 1.029 200 D CA 0.086 54.200 54.000 0.191 0.000 0.879 200 D CB -0.075 40.848 40.800 0.206 0.000 0.906 200 D HN 0.042 nan 8.370 nan 0.000 0.528 201 L N 1.441 122.834 121.223 0.284 0.000 2.281 201 L HA 0.248 4.946 4.340 0.597 0.000 0.285 201 L C 0.503 177.401 176.870 0.047 0.000 1.074 201 L CA -0.150 54.814 54.840 0.206 0.000 0.817 201 L CB 0.852 43.062 42.059 0.252 0.000 1.168 201 L HN -0.329 nan 8.230 nan 0.000 0.434 202 N N 1.535 120.146 118.700 -0.149 0.000 2.424 202 N HA 0.068 5.167 4.740 0.597 0.000 0.178 202 N C -0.716 174.762 175.510 -0.054 0.000 1.060 202 N CA 0.463 53.400 53.050 -0.187 0.000 0.901 202 N CB 0.015 38.218 38.487 -0.473 0.000 0.979 202 N HN 0.722 nan 8.380 nan 0.000 0.451 203 H N -1.318 117.826 119.070 0.123 0.000 2.533 203 H HA 0.416 5.330 4.556 0.597 0.000 0.343 203 H C -0.555 174.767 175.328 -0.009 0.000 1.160 203 H CA -1.116 54.946 56.048 0.023 0.000 1.218 203 H CB 1.630 31.365 29.762 -0.046 0.000 1.566 203 H HN -0.267 nan 8.280 nan 0.000 0.522 204 V N 1.704 121.646 119.914 0.045 0.000 2.427 204 V HA 0.360 4.838 4.120 0.597 0.000 0.268 204 V C 0.538 176.583 176.094 -0.082 0.000 1.046 204 V CA 0.100 62.377 62.300 -0.039 0.000 0.970 204 V CB -0.301 31.468 31.823 -0.090 0.000 1.001 204 V HN 0.959 nan 8.190 nan 0.000 0.476 205 C N 4.917 124.105 119.300 -0.186 0.000 2.994 205 C HA 0.848 5.666 4.460 0.597 0.000 0.304 205 C C -0.171 174.548 174.990 -0.453 0.000 1.273 205 C CA -0.682 58.158 59.018 -0.297 0.000 1.537 205 C CB 1.604 29.241 27.740 -0.172 0.000 2.001 205 C HN 0.510 nan 8.230 nan 0.000 0.471 206 V N 3.574 123.150 119.914 -0.563 0.000 2.530 206 V HA 0.315 4.793 4.120 0.597 0.000 0.282 206 V C 0.536 176.443 176.094 -0.312 0.000 1.048 206 V CA 0.031 62.044 62.300 -0.478 0.000 0.997 206 V CB 1.108 32.623 31.823 -0.514 0.000 0.987 206 V HN 0.802 nan 8.190 nan 0.000 0.477 207 I N 4.745 125.162 120.570 -0.256 0.000 2.634 207 I HA 0.218 4.746 4.170 0.597 0.000 0.284 207 I C 0.990 177.009 176.117 -0.163 0.000 1.124 207 I CA 0.317 61.461 61.300 -0.259 0.000 1.417 207 I CB 1.243 39.062 38.000 -0.301 0.000 1.396 207 I HN 0.903 nan 8.210 nan 0.000 0.571 208 S N 5.575 121.205 115.700 -0.117 0.000 2.693 208 S HA 0.284 5.112 4.470 0.597 0.000 0.276 208 S C 0.767 175.307 174.600 -0.101 0.000 1.192 208 S CA -0.645 57.506 58.200 -0.081 0.000 0.994 208 S CB 1.522 64.700 63.200 -0.037 0.000 1.012 208 S HN 0.663 nan 8.310 nan 0.000 0.550 209 E N 0.896 121.048 120.200 -0.081 0.000 2.204 209 E HA -0.059 4.649 4.350 0.597 0.000 0.194 209 E C 1.922 178.468 176.600 -0.090 0.000 0.989 209 E CA 1.277 57.625 56.400 -0.086 0.000 0.824 209 E CB -0.882 28.782 29.700 -0.060 0.000 0.756 209 E HN 0.780 nan 8.360 nan 0.000 0.477 210 T N 0.417 114.924 114.554 -0.078 0.000 2.746 210 T HA -0.101 4.607 4.350 0.597 0.000 0.267 210 T C 1.874 176.478 174.700 -0.160 0.000 1.039 210 T CA 1.417 63.459 62.100 -0.097 0.000 1.142 210 T CB -0.445 68.385 68.868 -0.064 0.000 0.866 210 T HN 0.365 nan 8.240 nan 0.000 0.444 211 G N 1.698 110.430 108.800 -0.114 0.000 2.421 211 G HA2 -0.188 4.131 3.960 0.597 0.000 0.216 211 G HA3 -0.188 4.131 3.960 0.597 0.000 0.216 211 G C 1.619 176.415 174.900 -0.175 0.000 1.171 211 G CA 0.581 45.625 45.100 -0.092 0.000 0.775 211 G HN 0.408 nan 8.290 nan 0.000 0.543 212 K N 0.566 120.830 120.400 -0.227 0.000 2.032 212 K HA -0.042 4.636 4.320 0.597 0.000 0.209 212 K C 2.898 179.476 176.600 -0.037 0.000 1.048 212 K CA 1.222 57.353 56.287 -0.260 0.000 0.927 212 K CB -0.242 32.114 32.500 -0.240 0.000 0.712 212 K HN 0.287 nan 8.250 nan 0.000 0.441 213 A N 1.538 124.305 122.820 -0.087 0.000 1.970 213 A HA -0.142 4.536 4.320 0.597 0.000 0.216 213 A C 2.032 179.549 177.584 -0.112 0.000 1.170 213 A CA 1.339 53.338 52.037 -0.063 0.000 0.645 213 A CB -0.209 18.748 19.000 -0.071 0.000 0.816 213 A HN 0.234 nan 8.150 nan 0.000 0.447 214 K N -1.511 118.729 120.400 -0.268 0.000 2.062 214 K HA -0.105 4.573 4.320 0.597 0.000 0.205 214 K C 0.462 176.805 176.600 -0.428 0.000 1.051 214 K CA 1.314 57.328 56.287 -0.455 0.000 0.941 214 K CB -0.194 31.836 32.500 -0.783 0.000 0.719 214 K HN 0.471 nan 8.250 nan 0.000 0.440 215 Y N 0.295 120.550 120.300 -0.075 0.000 2.625 215 Y HA 0.262 5.171 4.550 0.597 0.000 0.285 215 Y C 1.812 177.864 175.900 0.254 0.000 1.168 215 Y CA 0.077 58.135 58.100 -0.070 0.000 1.250 215 Y CB -0.343 38.008 38.460 -0.182 0.000 1.130 215 Y HN 0.100 nan 8.280 nan 0.000 0.526 216 K N 1.279 121.853 120.400 0.289 0.000 2.103 216 K HA 0.352 5.030 4.320 0.597 0.000 0.207 216 K C 1.095 177.756 176.600 0.102 0.000 1.048 216 K CA 1.373 57.806 56.287 0.242 0.000 0.930 216 K CB -0.739 31.843 32.500 0.136 0.000 0.716 216 K HN 0.653 nan 8.250 nan 0.000 0.444 217 A N 0.000 122.889 122.820 0.115 0.000 2.254 217 A HA 0.000 4.678 4.320 0.597 0.000 0.244 217 A CA 0.000 52.079 52.037 0.070 0.000 0.836 217 A CB 0.000 19.004 19.000 0.007 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486