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 2ny7_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScQASGYRFS NFVIHWVRQA PGQRFEWMGW DATA SEQUENCE IPYNGNKEFS AKFQDRVTFT ADTSANTAYM ELRSADTAVY YcARVGPYSM DATA SEQUENCE DVWGKGTTVI VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXAEPKSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.022 176.000 0.037 0.000 1.003 1 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 2 V N 2.873 122.801 119.914 0.024 0.000 2.521 2 V HA 0.342 4.462 4.120 0.000 0.000 0.286 2 V C -0.097 176.027 176.094 0.049 0.000 1.034 2 V CA 0.319 62.650 62.300 0.051 0.000 1.045 2 V CB 0.609 32.375 31.823 -0.095 0.000 0.974 2 V HN 0.685 nan 8.190 nan 0.000 0.480 3 Q N 4.094 123.955 119.800 0.102 0.000 2.340 3 Q HA 0.549 4.889 4.340 0.000 0.000 0.276 3 Q C -1.871 174.186 176.000 0.095 0.000 1.048 3 Q CA -0.966 54.882 55.803 0.074 0.000 0.832 3 Q CB 2.719 31.487 28.738 0.051 0.000 1.373 3 Q HN 0.422 nan 8.270 nan 0.000 0.409 4 L N 2.119 123.387 121.223 0.075 0.000 2.325 4 L HA 0.505 4.845 4.340 0.000 0.000 0.281 4 L C -0.900 176.001 176.870 0.052 0.000 1.004 4 L CA -0.600 54.277 54.840 0.062 0.000 0.823 4 L CB 1.952 44.036 42.059 0.042 0.000 1.236 4 L HN 0.418 nan 8.230 nan 0.000 0.415 5 V N 4.197 124.128 119.914 0.029 0.000 2.384 5 V HA 0.487 4.607 4.120 0.000 0.000 0.287 5 V C 0.013 176.126 176.094 0.032 0.000 1.020 5 V CA -0.757 61.561 62.300 0.030 0.000 0.850 5 V CB 1.465 33.294 31.823 0.011 0.000 0.987 5 V HN 0.711 nan 8.190 nan 0.000 0.436 6 Q N 2.037 121.872 119.800 0.058 0.000 2.215 6 Q HA 0.548 4.888 4.340 0.000 0.000 0.256 6 Q C 0.167 176.210 176.000 0.072 0.000 0.972 6 Q CA -0.618 55.236 55.803 0.084 0.000 0.889 6 Q CB 2.103 30.913 28.738 0.120 0.000 1.281 6 Q HN 0.862 nan 8.270 nan 0.000 0.456 7 S N -0.049 115.703 115.700 0.087 0.000 2.596 7 S HA 0.382 4.852 4.470 0.000 0.000 0.260 7 S C 0.538 175.172 174.600 0.056 0.000 1.336 7 S CA -0.580 57.661 58.200 0.068 0.000 0.993 7 S CB 0.486 63.734 63.200 0.080 0.000 0.923 7 S HN 0.710 nan 8.310 nan 0.000 0.567 8 G N -0.311 108.512 108.800 0.039 0.000 2.634 8 G HA2 0.502 4.462 3.960 0.000 0.000 0.255 8 G HA3 0.502 4.462 3.960 0.000 0.000 0.255 8 G C 0.251 175.165 174.900 0.024 0.000 1.205 8 G CA -0.511 44.605 45.100 0.026 0.000 0.884 8 G HN 1.205 nan 8.290 nan 0.000 0.549 9 A N -0.024 122.805 122.820 0.014 0.000 2.555 9 A HA 0.425 4.745 4.320 0.000 0.000 0.233 9 A C 0.380 177.969 177.584 0.008 0.000 1.060 9 A CA 0.424 52.468 52.037 0.011 0.000 0.759 9 A CB 0.177 19.174 19.000 -0.006 0.000 0.995 9 A HN 0.572 nan 8.150 nan 0.000 0.506 10 E N 0.618 120.826 120.200 0.014 0.000 2.272 10 E HA 0.485 4.835 4.350 0.000 0.000 0.269 10 E C -1.579 175.039 176.600 0.030 0.000 0.877 10 E CA -0.611 55.797 56.400 0.013 0.000 0.755 10 E CB 2.140 31.838 29.700 -0.002 0.000 1.192 10 E HN 0.327 nan 8.360 nan 0.000 0.422 11 V N 2.927 122.867 119.914 0.042 0.000 2.409 11 V HA 0.414 4.534 4.120 0.000 0.000 0.291 11 V C -0.331 175.825 176.094 0.103 0.000 1.020 11 V CA -0.690 61.665 62.300 0.092 0.000 0.848 11 V CB 1.600 33.487 31.823 0.107 0.000 0.990 11 V HN 0.478 nan 8.190 nan 0.000 0.430 12 K N 3.284 123.752 120.400 0.113 0.000 2.435 12 K HA 0.613 4.933 4.320 0.000 0.000 0.251 12 K C -0.648 176.002 176.600 0.084 0.000 0.954 12 K CA -0.838 55.495 56.287 0.077 0.000 0.820 12 K CB 1.721 34.244 32.500 0.037 0.000 1.292 12 K HN 0.395 nan 8.250 nan 0.000 0.436 13 K N 1.895 122.327 120.400 0.052 0.000 2.185 13 K HA 0.334 4.654 4.320 0.000 0.000 0.271 13 K C -2.424 174.191 176.600 0.025 0.000 1.013 13 K CA -2.110 54.197 56.287 0.033 0.000 0.943 13 K CB 0.158 32.668 32.500 0.016 0.000 0.998 13 K HN 0.369 nan 8.250 nan 0.000 0.468 14 P HA -0.045 nan 4.420 nan 0.000 0.265 14 P C 0.787 178.091 177.300 0.007 0.000 1.187 14 P CA 0.863 63.972 63.100 0.016 0.000 0.766 14 P CB 0.369 32.074 31.700 0.008 0.000 0.820 15 G N 0.687 109.490 108.800 0.006 0.000 2.253 15 G HA2 -0.210 3.750 3.960 0.000 0.000 0.251 15 G HA3 -0.210 3.750 3.960 0.000 0.000 0.251 15 G C 0.549 175.444 174.900 -0.008 0.000 0.998 15 G CA 0.203 45.301 45.100 -0.003 0.000 0.621 15 G HN 0.858 nan 8.290 nan 0.000 0.524 16 A N -0.114 122.703 122.820 -0.005 0.000 2.250 16 A HA 0.880 5.200 4.320 0.000 0.000 0.283 16 A C 0.845 178.415 177.584 -0.023 0.000 1.206 16 A CA 1.060 53.089 52.037 -0.012 0.000 0.840 16 A CB 0.629 19.626 19.000 -0.005 0.000 1.220 16 A HN 2.050 nan 8.150 nan 0.000 0.505 17 S N -1.948 113.731 115.700 -0.035 0.000 2.599 17 S HA 0.681 5.151 4.470 0.000 0.000 0.287 17 S C -1.019 173.539 174.600 -0.069 0.000 1.105 17 S CA -0.445 57.721 58.200 -0.058 0.000 0.899 17 S CB 1.342 64.502 63.200 -0.066 0.000 1.100 17 S HN 1.811 nan 8.310 nan 0.000 0.482 18 V N 1.106 120.957 119.914 -0.105 0.000 2.709 18 V HA 0.715 4.835 4.120 0.000 0.000 0.308 18 V C -1.265 174.741 176.094 -0.146 0.000 1.062 18 V CA -0.710 61.518 62.300 -0.120 0.000 0.901 18 V CB 1.893 33.623 31.823 -0.155 0.000 1.003 18 V HN 1.082 nan 8.190 nan 0.000 0.425 19 K N 5.060 125.399 120.400 -0.101 0.000 2.425 19 K HA 0.709 5.029 4.320 0.000 0.000 0.259 19 K C -1.552 175.033 176.600 -0.025 0.000 0.978 19 K CA -0.498 55.742 56.287 -0.078 0.000 0.883 19 K CB 1.749 34.221 32.500 -0.045 0.000 1.110 19 K HN 0.581 nan 8.250 nan 0.000 0.436 20 V N 3.592 123.467 119.914 -0.065 0.000 2.427 20 V HA 0.318 4.438 4.120 0.000 0.000 0.286 20 V C -0.035 176.161 176.094 0.170 0.000 1.034 20 V CA -0.637 61.680 62.300 0.028 0.000 0.893 20 V CB 1.406 33.224 31.823 -0.008 0.000 0.982 20 V HN 0.929 nan 8.190 nan 0.000 0.452 21 S N 3.342 119.174 115.700 0.221 0.000 2.638 21 S HA 0.666 5.136 4.470 0.000 0.000 0.298 21 S C -0.560 174.141 174.600 0.169 0.000 1.111 21 S CA -0.717 57.560 58.200 0.129 0.000 1.027 21 S CB 1.775 64.996 63.200 0.036 0.000 1.064 21 S HN 0.918 nan 8.310 nan 0.000 0.525 22 c N 2.613 121.234 118.600 0.036 0.000 2.660 22 c HA 0.527 5.097 4.570 0.000 0.000 0.336 22 c C -0.738 173.292 174.090 -0.100 0.000 1.058 22 c CA -0.207 56.134 56.329 0.020 0.000 1.368 22 c CB 0.023 42.524 42.510 -0.016 0.000 1.884 22 c HN 1.031 nan 8.230 nan 0.000 0.454 23 Q N 3.881 123.620 119.800 -0.103 0.000 2.271 23 Q HA 0.721 5.061 4.340 0.000 0.000 0.258 23 Q C -0.237 175.697 176.000 -0.110 0.000 0.936 23 Q CA -0.177 55.521 55.803 -0.174 0.000 0.909 23 Q CB 1.730 30.378 28.738 -0.150 0.000 1.253 23 Q HN 0.936 nan 8.270 nan 0.000 0.440 24 A N 2.671 125.390 122.820 -0.168 0.000 2.303 24 A HA 0.771 5.091 4.320 0.000 0.000 0.317 24 A C -0.796 176.701 177.584 -0.146 0.000 1.149 24 A CA -0.271 51.730 52.037 -0.061 0.000 0.822 24 A CB 1.172 20.186 19.000 0.024 0.000 1.131 24 A HN 0.822 nan 8.150 nan 0.000 0.493 25 S N -0.471 115.187 115.700 -0.070 0.000 2.607 25 S HA 0.727 5.197 4.470 0.000 0.000 0.273 25 S C 0.401 175.010 174.600 0.016 0.000 1.148 25 S CA 0.082 58.237 58.200 -0.075 0.000 0.833 25 S CB 1.154 64.332 63.200 -0.036 0.000 1.130 25 S HN 2.611 nan 8.310 nan 0.000 0.470 26 G N -0.062 108.743 108.800 0.010 0.000 2.176 26 G HA2 -0.126 3.834 3.960 0.000 0.000 0.253 26 G HA3 -0.126 3.834 3.960 0.000 0.000 0.253 26 G C -0.261 174.737 174.900 0.164 0.000 0.979 26 G CA 1.011 46.159 45.100 0.080 0.000 0.641 26 G HN 2.162 nan 8.290 nan 0.000 0.530 27 Y N -2.763 117.537 120.300 -0.002 0.000 2.750 27 Y HA 0.756 5.306 4.550 0.000 0.000 0.335 27 Y C -0.323 175.635 175.900 0.097 0.000 1.252 27 Y CA -1.589 56.518 58.100 0.012 0.000 1.064 27 Y CB 0.494 38.881 38.460 -0.121 0.000 1.321 27 Y HN 0.143 nan 8.280 nan 0.000 0.451 28 R N 2.425 123.051 120.500 0.209 0.000 2.309 28 R HA 0.189 4.529 4.340 0.000 0.000 0.331 28 R C 0.458 176.844 176.300 0.142 0.000 1.116 28 R CA -0.184 56.000 56.100 0.140 0.000 0.970 28 R CB -0.321 30.108 30.300 0.214 0.000 1.024 28 R HN 0.767 nan 8.270 nan 0.000 0.472 29 F N 3.034 122.814 119.950 -0.284 0.000 2.120 29 F HA -0.283 4.244 4.527 0.000 0.000 0.300 29 F C 2.050 177.935 175.800 0.142 0.000 1.095 29 F CA 2.342 60.215 58.000 -0.211 0.000 1.249 29 F CB -0.142 38.730 39.000 -0.212 0.000 0.995 29 F HN 0.573 nan 8.300 nan 0.000 0.480 30 S N -0.540 115.138 115.700 -0.037 0.000 2.515 30 S HA -0.107 4.363 4.470 0.000 0.000 0.231 30 S C 1.367 175.947 174.600 -0.033 0.000 0.987 30 S CA 1.058 59.198 58.200 -0.100 0.000 0.936 30 S CB -0.674 62.593 63.200 0.112 0.000 0.766 30 S HN 0.487 nan 8.310 nan 0.000 0.528 31 N N 0.288 119.002 118.700 0.023 0.000 2.280 31 N HA 0.360 5.100 4.740 0.000 0.000 0.192 31 N C -1.080 174.138 175.510 -0.486 0.000 1.109 31 N CA 0.115 53.041 53.050 -0.207 0.000 0.855 31 N CB 0.137 38.491 38.487 -0.221 0.000 0.974 31 N HN 0.451 nan 8.380 nan 0.000 0.482 32 F N -0.454 119.425 119.950 -0.118 0.000 2.547 32 F HA 0.385 4.912 4.527 0.000 0.000 0.316 32 F C 0.307 175.952 175.800 -0.258 0.000 1.121 32 F CA -1.199 56.690 58.000 -0.186 0.000 0.911 32 F CB 1.243 40.133 39.000 -0.184 0.000 1.179 32 F HN -0.374 nan 8.300 nan 0.000 0.443 33 V N 4.282 124.088 119.914 -0.181 0.000 2.901 33 V HA -0.007 4.113 4.120 0.000 0.000 0.307 33 V C 0.276 176.202 176.094 -0.281 0.000 1.084 33 V CA 0.375 62.496 62.300 -0.298 0.000 1.184 33 V CB 0.680 32.148 31.823 -0.591 0.000 0.941 33 V HN 0.503 nan 8.190 nan 0.000 0.493 34 I N 4.120 124.535 120.570 -0.258 0.000 2.436 34 I HA 0.392 4.562 4.170 0.000 0.000 0.289 34 I C -0.229 175.682 176.117 -0.344 0.000 1.010 34 I CA -0.645 60.480 61.300 -0.290 0.000 1.098 34 I CB 1.354 39.234 38.000 -0.201 0.000 1.266 34 I HN 0.617 nan 8.210 nan 0.000 0.434 35 H N 4.210 123.120 119.070 -0.267 0.000 2.482 35 H HA 0.289 4.845 4.556 0.000 0.000 0.344 35 H C -1.356 173.727 175.328 -0.408 0.000 1.151 35 H CA -0.098 55.870 56.048 -0.133 0.000 1.300 35 H CB 1.454 31.201 29.762 -0.024 0.000 1.494 35 H HN 0.462 nan 8.280 nan 0.000 0.542 36 W N 1.378 122.692 121.300 0.024 0.000 2.656 36 W HA 0.488 5.148 4.660 0.000 0.000 0.327 36 W C -0.872 175.686 176.519 0.065 0.000 1.041 36 W CA -0.448 56.922 57.345 0.040 0.000 1.229 36 W CB 1.464 30.953 29.460 0.049 0.000 1.397 36 W HN 0.128 nan 8.180 nan 0.000 0.479 37 V N 3.769 123.923 119.914 0.400 0.000 2.888 37 V HA 0.617 4.737 4.120 0.000 0.000 0.309 37 V C -0.484 175.888 176.094 0.464 0.000 1.114 37 V CA -1.369 61.163 62.300 0.386 0.000 0.940 37 V CB 2.091 34.125 31.823 0.352 0.000 1.021 37 V HN 0.588 nan 8.190 nan 0.000 0.426 38 R N 2.446 123.122 120.500 0.294 0.000 2.854 38 R HA 0.854 5.194 4.340 0.000 0.000 0.271 38 R C -0.906 175.486 176.300 0.153 0.000 0.996 38 R CA -0.898 55.228 56.100 0.045 0.000 0.961 38 R CB 1.969 31.955 30.300 -0.523 0.000 1.182 38 R HN 0.638 nan 8.270 nan 0.000 0.479 39 Q N 1.381 121.188 119.800 0.013 0.000 2.295 39 Q HA 0.524 4.864 4.340 0.000 0.000 0.259 39 Q C -1.480 174.455 176.000 -0.109 0.000 0.966 39 Q CA -0.642 55.081 55.803 -0.135 0.000 0.763 39 Q CB 2.105 30.542 28.738 -0.502 0.000 1.283 39 Q HN 0.870 nan 8.270 nan 0.000 0.445 40 A N 4.625 127.405 122.820 -0.068 0.000 2.322 40 A HA 0.626 4.946 4.320 0.000 0.000 0.269 40 A C -2.347 175.226 177.584 -0.018 0.000 1.094 40 A CA -1.375 50.651 52.037 -0.019 0.000 0.807 40 A CB -0.005 19.011 19.000 0.027 0.000 1.047 40 A HN 0.590 nan 8.150 nan 0.000 0.487 41 P HA 0.131 nan 4.420 nan 0.000 0.258 41 P C 1.011 178.315 177.300 0.007 0.000 1.172 41 P CA 2.238 65.348 63.100 0.016 0.000 0.762 41 P CB 0.224 31.952 31.700 0.045 0.000 0.764 42 G N 1.552 110.348 108.800 -0.007 0.000 2.184 42 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 42 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 42 G C 0.199 175.094 174.900 -0.009 0.000 0.975 42 G CA -0.126 44.972 45.100 -0.003 0.000 0.642 42 G HN 0.518 nan 8.290 nan 0.000 0.536 43 Q N -0.189 119.598 119.800 -0.022 0.000 2.195 43 Q HA 0.590 4.930 4.340 0.000 0.000 0.250 43 Q C 0.899 176.872 176.000 -0.045 0.000 0.988 43 Q CA -0.655 55.141 55.803 -0.011 0.000 0.911 43 Q CB 0.853 29.598 28.738 0.012 0.000 1.258 43 Q HN 0.555 nan 8.270 nan 0.000 0.475 44 R N -0.105 120.400 120.500 0.008 0.000 2.637 44 R HA 0.305 4.645 4.340 0.000 0.000 0.269 44 R C -0.062 176.262 176.300 0.040 0.000 1.089 44 R CA -0.402 55.719 56.100 0.035 0.000 1.177 44 R CB 0.229 30.598 30.300 0.115 0.000 1.091 44 R HN 0.358 nan 8.270 nan 0.000 0.540 45 F N 1.155 121.170 119.950 0.107 0.000 2.572 45 F HA -0.023 4.504 4.527 0.000 0.000 0.370 45 F C 0.938 176.853 175.800 0.192 0.000 1.103 45 F CA 0.896 58.988 58.000 0.153 0.000 1.286 45 F CB 0.459 39.557 39.000 0.164 0.000 1.105 45 F HN 0.269 nan 8.300 nan 0.000 0.583 46 E N 2.760 123.208 120.200 0.413 0.000 2.191 46 E HA 0.077 4.427 4.350 0.000 0.000 0.263 46 E C -1.466 175.391 176.600 0.428 0.000 0.881 46 E CA -0.934 55.704 56.400 0.396 0.000 0.757 46 E CB 1.307 31.236 29.700 0.382 0.000 1.147 46 E HN 0.590 nan 8.360 nan 0.000 0.414 47 W N 5.536 126.991 121.300 0.258 0.000 2.266 47 W HA 0.132 4.793 4.660 0.000 0.000 0.317 47 W C 0.195 176.891 176.519 0.295 0.000 1.310 47 W CA 0.095 57.572 57.345 0.220 0.000 1.207 47 W CB 0.543 30.090 29.460 0.144 0.000 1.199 47 W HN 0.671 nan 8.180 nan 0.000 0.544 48 M N 4.703 124.053 119.600 -0.417 0.000 2.657 48 M HA 0.370 4.850 4.480 0.000 0.000 0.262 48 M C 1.011 176.912 176.300 -0.665 0.000 1.213 48 M CA 1.033 56.091 55.300 -0.404 0.000 1.182 48 M CB 0.195 32.614 32.600 -0.302 0.000 1.303 48 M HN 0.574 nan 8.290 nan 0.000 0.501 49 G N -0.290 107.824 108.800 -1.144 0.000 2.324 49 G HA2 0.289 4.249 3.960 0.000 0.000 0.293 49 G HA3 0.289 4.249 3.960 0.000 0.000 0.293 49 G C -2.526 172.080 174.900 -0.489 0.000 1.297 49 G CA -0.933 43.549 45.100 -1.029 0.000 0.853 49 G HN 0.384 nan 8.290 nan 0.000 0.535 50 W N -0.539 120.547 121.300 -0.356 0.000 3.031 50 W HA 0.849 5.509 4.660 0.000 0.000 0.337 50 W C -1.131 175.112 176.519 -0.460 0.000 1.187 50 W CA -1.171 55.938 57.345 -0.394 0.000 1.166 50 W CB 1.355 30.685 29.460 -0.217 0.000 1.437 50 W HN 0.805 nan 8.180 nan 0.000 0.551 51 I N 1.028 121.672 120.570 0.123 0.000 3.971 51 I HA 0.576 4.746 4.170 0.000 0.000 0.253 51 I C -2.227 174.029 176.117 0.233 0.000 1.103 51 I CA -2.064 59.364 61.300 0.215 0.000 1.343 51 I CB 2.488 40.599 38.000 0.185 0.000 1.364 51 I HN 0.167 nan 8.210 nan 0.000 0.444 52 P HA 0.120 nan 4.420 nan 0.000 0.518 52 P C 0.251 177.572 177.300 0.035 0.000 1.141 52 P CA 0.021 63.093 63.100 -0.047 0.000 2.301 52 P CB 0.538 31.984 31.700 -0.424 0.000 1.242 53 Y N 2.813 123.061 120.300 -0.086 0.000 2.263 53 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 53 Y C 1.138 177.028 175.900 -0.017 0.000 1.130 53 Y CA 2.206 60.270 58.100 -0.060 0.000 1.179 53 Y CB -0.166 38.233 38.460 -0.101 0.000 0.998 53 Y HN -0.061 nan 8.280 nan 0.000 0.532 54 N N -2.212 116.494 118.700 0.010 0.000 2.118 54 N HA 0.211 4.951 4.740 0.000 0.000 0.226 54 N C 1.192 176.720 175.510 0.031 0.000 1.305 54 N CA 0.620 53.642 53.050 -0.046 0.000 0.890 54 N CB 0.456 38.962 38.487 0.032 0.000 1.118 54 N HN 0.265 nan 8.380 nan 0.000 0.511 55 G N -0.028 108.820 108.800 0.079 0.000 2.179 55 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 55 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 55 G C -0.404 174.580 174.900 0.140 0.000 0.977 55 G CA 0.069 45.235 45.100 0.109 0.000 0.641 55 G HN 0.458 nan 8.290 nan 0.000 0.533 56 N N 1.027 119.826 118.700 0.164 0.000 2.479 56 N HA 0.547 5.287 4.740 0.000 0.000 0.257 56 N C 0.419 176.057 175.510 0.213 0.000 1.232 56 N CA 0.517 53.686 53.050 0.198 0.000 0.920 56 N CB 0.623 39.262 38.487 0.254 0.000 1.105 56 N HN 0.617 nan 8.380 nan 0.000 0.444 57 K N 0.446 120.846 120.400 0.000 0.000 2.480 57 K HA 0.529 4.849 4.320 0.000 0.000 0.258 57 K C -0.947 175.150 176.600 -0.838 0.000 0.990 57 K CA -0.789 55.290 56.287 -0.347 0.000 0.857 57 K CB 2.346 34.723 32.500 -0.206 0.000 1.384 57 K HN 0.451 nan 8.250 nan 0.000 0.446 58 E N 1.046 120.455 120.200 -1.319 0.000 2.343 58 E HA 0.477 4.827 4.350 0.000 0.000 0.278 58 E C -1.693 174.430 176.600 -0.795 0.000 0.910 58 E CA -0.630 55.164 56.400 -1.010 0.000 0.757 58 E CB 1.130 29.982 29.700 -1.414 0.000 1.218 58 E HN 0.341 nan 8.360 nan 0.000 0.435 59 F N 1.251 121.166 119.950 -0.059 0.000 2.551 59 F HA 0.378 4.905 4.527 0.000 0.000 0.316 59 F C 0.426 176.222 175.800 -0.007 0.000 1.089 59 F CA -0.940 57.035 58.000 -0.041 0.000 0.915 59 F CB 2.144 41.145 39.000 0.003 0.000 1.186 59 F HN 0.281 nan 8.300 nan 0.000 0.456 60 S N 1.408 117.115 115.700 0.012 0.000 2.549 60 S HA 0.371 4.841 4.470 0.000 0.000 0.283 60 S C 1.167 175.922 174.600 0.259 0.000 1.320 60 S CA -0.026 58.328 58.200 0.257 0.000 1.058 60 S CB 0.962 64.346 63.200 0.308 0.000 0.882 60 S HN 0.838 nan 8.310 nan 0.000 0.498 61 A N 4.898 127.849 122.820 0.218 0.000 2.024 61 A HA -0.102 4.218 4.320 0.000 0.000 0.220 61 A C 2.091 179.684 177.584 0.015 0.000 1.164 61 A CA 1.763 53.867 52.037 0.110 0.000 0.643 61 A CB -0.571 18.486 19.000 0.095 0.000 0.806 61 A HN 0.939 nan 8.150 nan 0.000 0.451 62 K N -1.793 118.582 120.400 -0.041 0.000 2.211 62 K HA -0.050 4.270 4.320 0.000 0.000 0.203 62 K C 0.586 176.879 176.600 -0.511 0.000 1.050 62 K CA 1.326 57.414 56.287 -0.331 0.000 0.945 62 K CB -0.132 32.054 32.500 -0.523 0.000 0.732 62 K HN 0.521 nan 8.250 nan 0.000 0.451 63 F N -0.588 119.383 119.950 0.035 0.000 2.767 63 F HA 0.177 4.704 4.527 0.000 0.000 0.323 63 F C 2.004 177.768 175.800 -0.060 0.000 1.091 63 F CA -0.490 57.512 58.000 0.003 0.000 1.192 63 F CB 0.241 39.259 39.000 0.031 0.000 1.056 63 F HN -0.026 nan 8.300 nan 0.000 0.571 64 Q N 1.237 121.079 119.800 0.069 0.000 2.197 64 Q HA -0.245 4.095 4.340 0.000 0.000 0.207 64 Q C 0.787 176.619 176.000 -0.281 0.000 0.984 64 Q CA 2.459 58.167 55.803 -0.157 0.000 0.869 64 Q CB -0.038 28.623 28.738 -0.128 0.000 0.906 64 Q HN 0.425 nan 8.270 nan 0.000 0.426 65 D N -1.021 119.288 120.400 -0.151 0.000 2.289 65 D HA -0.071 4.569 4.640 0.000 0.000 0.207 65 D C 1.019 177.241 176.300 -0.129 0.000 0.966 65 D CA 0.817 54.728 54.000 -0.147 0.000 0.868 65 D CB 0.101 40.843 40.800 -0.097 0.000 0.943 65 D HN 0.313 nan 8.370 nan 0.000 0.514 66 R N -0.165 120.283 120.500 -0.086 0.000 2.404 66 R HA 0.337 4.677 4.340 0.000 0.000 0.237 66 R C -0.174 176.067 176.300 -0.098 0.000 0.907 66 R CA -0.118 55.946 56.100 -0.060 0.000 1.063 66 R CB 1.257 31.566 30.300 0.016 0.000 1.134 66 R HN 0.013 nan 8.270 nan 0.000 0.529 67 V N 1.042 120.862 119.914 -0.157 0.000 2.628 67 V HA 0.466 4.586 4.120 0.000 0.000 0.306 67 V C -0.981 174.892 176.094 -0.367 0.000 1.045 67 V CA -0.300 61.835 62.300 -0.275 0.000 0.905 67 V CB 2.198 33.836 31.823 -0.309 0.000 0.997 67 V HN 0.101 nan 8.190 nan 0.000 0.436 68 T N 6.748 121.056 114.554 -0.411 0.000 2.841 68 T HA 0.583 4.933 4.350 0.000 0.000 0.285 68 T C -0.889 173.606 174.700 -0.341 0.000 0.991 68 T CA -0.014 61.915 62.100 -0.285 0.000 0.966 68 T CB 0.827 69.608 68.868 -0.145 0.000 0.962 68 T HN 0.382 nan 8.240 nan 0.000 0.438 69 F N 1.316 121.334 119.950 0.114 0.000 2.422 69 F HA 0.717 5.244 4.527 0.000 0.000 0.333 69 F C 1.018 176.900 175.800 0.136 0.000 1.095 69 F CA -0.743 57.295 58.000 0.063 0.000 1.038 69 F CB 2.044 41.073 39.000 0.048 0.000 1.156 69 F HN 0.374 nan 8.300 nan 0.000 0.483 70 T N 1.279 116.077 114.554 0.408 0.000 2.853 70 T HA 0.785 5.135 4.350 0.000 0.000 0.311 70 T C -1.733 173.249 174.700 0.471 0.000 1.307 70 T CA -0.591 61.718 62.100 0.349 0.000 1.019 70 T CB 1.636 70.639 68.868 0.226 0.000 1.264 70 T HN 0.814 nan 8.240 nan 0.000 0.497 71 A N 1.840 124.909 122.820 0.416 0.000 2.486 71 A HA 0.692 5.012 4.320 0.000 0.000 0.300 71 A C -1.757 176.072 177.584 0.407 0.000 1.048 71 A CA -0.549 51.772 52.037 0.474 0.000 0.696 71 A CB 1.863 21.127 19.000 0.439 0.000 1.278 71 A HN 0.652 nan 8.150 nan 0.000 0.405 72 D N 1.892 122.536 120.400 0.406 0.000 2.446 72 D HA 0.322 4.962 4.640 0.000 0.000 0.251 72 D C 1.374 177.795 176.300 0.200 0.000 1.137 72 D CA 0.423 54.588 54.000 0.275 0.000 0.890 72 D CB 1.190 42.158 40.800 0.280 0.000 1.071 72 D HN 0.538 nan 8.370 nan 0.000 0.528 73 T N -0.189 114.529 114.554 0.274 0.000 2.833 73 T HA -0.198 4.152 4.350 0.000 0.000 0.269 73 T C 1.798 176.574 174.700 0.125 0.000 1.054 73 T CA 1.501 63.785 62.100 0.306 0.000 1.135 73 T CB -0.237 68.794 68.868 0.271 0.000 0.869 73 T HN 0.258 nan 8.240 nan 0.000 0.466 74 S N 1.434 117.184 115.700 0.083 0.000 2.481 74 S HA 0.332 4.802 4.470 0.000 0.000 0.231 74 S C 1.931 176.528 174.600 -0.005 0.000 0.996 74 S CA 0.344 58.568 58.200 0.039 0.000 0.942 74 S CB -0.460 62.766 63.200 0.042 0.000 0.768 74 S HN 0.764 nan 8.310 nan 0.000 0.520 75 A N 1.035 123.834 122.820 -0.035 0.000 2.431 75 A HA 0.389 4.709 4.320 0.000 0.000 0.239 75 A C 0.562 177.994 177.584 -0.254 0.000 1.230 75 A CA -0.235 51.750 52.037 -0.087 0.000 0.928 75 A CB -0.227 18.767 19.000 -0.011 0.000 1.006 75 A HN 0.407 nan 8.150 nan 0.000 0.520 76 N N 0.646 119.103 118.700 -0.406 0.000 2.710 76 N HA -0.125 4.615 4.740 0.000 0.000 0.249 76 N C -0.618 174.100 175.510 -1.321 0.000 1.059 76 N CA 1.756 54.247 53.050 -0.933 0.000 0.720 76 N CB -1.646 36.542 38.487 -0.498 0.000 0.983 76 N HN 0.463 nan 8.380 nan 0.000 0.544 77 T N -0.375 113.534 114.554 -1.074 0.000 2.848 77 T HA 0.714 5.064 4.350 0.000 0.000 0.285 77 T C 0.088 174.539 174.700 -0.414 0.000 0.995 77 T CA -0.358 61.322 62.100 -0.701 0.000 0.970 77 T CB 2.300 70.853 68.868 -0.525 0.000 0.976 77 T HN 0.329 nan 8.240 nan 0.000 0.441 78 A N 2.790 125.530 122.820 -0.132 0.000 2.306 78 A HA 0.872 5.192 4.320 0.000 0.000 0.330 78 A C -1.521 176.098 177.584 0.059 0.000 1.146 78 A CA -0.614 51.560 52.037 0.229 0.000 0.827 78 A CB 0.645 19.934 19.000 0.481 0.000 1.178 78 A HN 0.814 nan 8.150 nan 0.000 0.490 79 Y N 0.524 121.101 120.300 0.461 0.000 2.477 79 Y HA 0.622 5.172 4.550 0.000 0.000 0.347 79 Y C 0.019 175.902 175.900 -0.028 0.000 0.981 79 Y CA -0.819 57.423 58.100 0.237 0.000 1.033 79 Y CB 2.235 40.761 38.460 0.109 0.000 1.245 79 Y HN 0.591 nan 8.280 nan 0.000 0.455 80 M N 3.537 122.902 119.600 -0.393 0.000 2.197 80 M HA 0.381 4.861 4.480 0.000 0.000 0.301 80 M C -1.512 174.542 176.300 -0.411 0.000 0.987 80 M CA -0.241 54.625 55.300 -0.723 0.000 0.921 80 M CB 1.700 33.206 32.600 -1.825 0.000 1.569 80 M HN 0.976 nan 8.290 nan 0.000 0.431 81 E N 4.540 124.558 120.200 -0.303 0.000 2.235 81 E HA 0.858 5.208 4.350 0.000 0.000 0.265 81 E C -1.810 174.634 176.600 -0.259 0.000 0.940 81 E CA -0.642 55.614 56.400 -0.240 0.000 0.819 81 E CB 2.152 31.755 29.700 -0.161 0.000 1.206 81 E HN 0.811 nan 8.360 nan 0.000 0.409 82 L N 1.858 123.088 121.223 0.011 0.000 2.724 82 L HA 0.485 4.825 4.340 0.000 0.000 0.258 82 L C -1.027 175.868 176.870 0.042 0.000 0.967 82 L CA -0.833 54.027 54.840 0.034 0.000 0.891 82 L CB 2.113 44.186 42.059 0.024 0.000 1.456 82 L HN 0.670 nan 8.230 nan 0.000 0.416 83 R N -0.873 119.665 120.500 0.065 0.000 2.799 83 R HA 0.491 4.831 4.340 0.000 0.000 0.270 83 R C 0.464 176.809 176.300 0.075 0.000 1.010 83 R CA -0.167 55.967 56.100 0.057 0.000 0.916 83 R CB 1.663 31.994 30.300 0.051 0.000 1.228 83 R HN 0.603 nan 8.270 nan 0.000 0.469 84 S N 0.534 116.270 115.700 0.060 0.000 2.400 84 S HA -0.199 4.271 4.470 0.000 0.000 0.232 84 S C 1.851 176.503 174.600 0.088 0.000 1.025 84 S CA 1.222 59.464 58.200 0.069 0.000 0.993 84 S CB -0.402 62.823 63.200 0.043 0.000 0.808 84 S HN 0.728 nan 8.310 nan 0.000 0.478 85 A N 1.178 124.049 122.820 0.084 0.000 2.216 85 A HA 0.033 4.353 4.320 0.000 0.000 0.214 85 A C 1.570 179.240 177.584 0.143 0.000 1.160 85 A CA 1.166 53.260 52.037 0.096 0.000 0.725 85 A CB -0.466 18.581 19.000 0.078 0.000 0.784 85 A HN 0.539 nan 8.150 nan 0.000 0.472 86 D N -0.165 120.338 120.400 0.171 0.000 2.349 86 D HA 0.020 4.660 4.640 0.000 0.000 0.224 86 D C 0.040 176.514 176.300 0.290 0.000 1.029 86 D CA 0.482 54.638 54.000 0.259 0.000 0.879 86 D CB -0.161 40.785 40.800 0.244 0.000 0.906 86 D HN 0.181 nan 8.370 nan 0.000 0.528 87 T N 1.533 116.210 114.554 0.204 0.000 2.765 87 T HA 0.412 4.762 4.350 0.000 0.000 0.284 87 T C 0.202 175.001 174.700 0.165 0.000 0.946 87 T CA 0.082 62.301 62.100 0.199 0.000 1.185 87 T CB 0.528 69.490 68.868 0.158 0.000 0.887 87 T HN 0.123 nan 8.240 nan 0.000 0.532 88 A N 3.333 126.272 122.820 0.197 0.000 2.540 88 A HA 0.640 4.960 4.320 0.000 0.000 0.291 88 A C -1.069 176.544 177.584 0.048 0.000 1.083 88 A CA -0.803 51.246 52.037 0.022 0.000 0.650 88 A CB 0.941 19.799 19.000 -0.236 0.000 1.292 88 A HN 0.519 nan 8.150 nan 0.000 0.435 89 V N 1.186 121.062 119.914 -0.063 0.000 2.406 89 V HA 0.383 4.503 4.120 0.000 0.000 0.272 89 V C -1.131 174.833 176.094 -0.217 0.000 1.043 89 V CA 0.035 62.274 62.300 -0.101 0.000 0.915 89 V CB 0.230 31.951 31.823 -0.171 0.000 0.988 89 V HN 0.624 nan 8.190 nan 0.000 0.466 90 Y N 4.610 124.857 120.300 -0.088 0.000 2.335 90 Y HA 0.572 5.122 4.550 0.000 0.000 0.339 90 Y C -0.296 175.656 175.900 0.086 0.000 0.987 90 Y CA -0.561 57.600 58.100 0.102 0.000 1.140 90 Y CB 1.086 39.641 38.460 0.159 0.000 1.173 90 Y HN 0.534 nan 8.280 nan 0.000 0.486 91 Y N 2.082 122.662 120.300 0.467 0.000 2.393 91 Y HA 0.505 5.055 4.550 0.000 0.000 0.341 91 Y C 0.245 176.229 175.900 0.139 0.000 0.988 91 Y CA -1.331 56.987 58.100 0.363 0.000 1.078 91 Y CB 1.203 39.969 38.460 0.509 0.000 1.203 91 Y HN 0.705 nan 8.280 nan 0.000 0.453 92 c N 0.928 119.506 118.600 -0.037 0.000 2.364 92 c HA 1.008 5.578 4.570 0.000 0.000 0.356 92 c C 0.008 173.883 174.090 -0.359 0.000 1.201 92 c CA -0.728 55.229 56.329 -0.621 0.000 2.227 92 c CB 0.273 42.125 42.510 -1.097 0.000 2.387 92 c HN 1.023 nan 8.230 nan 0.000 0.546 93 A N 2.332 124.862 122.820 -0.483 0.000 2.517 93 A HA 0.751 5.071 4.320 0.000 0.000 0.297 93 A C -0.684 176.679 177.584 -0.368 0.000 1.050 93 A CA -0.570 51.169 52.037 -0.495 0.000 0.694 93 A CB 1.041 19.436 19.000 -1.009 0.000 1.277 93 A HN 1.035 nan 8.150 nan 0.000 0.400 94 R N 1.459 121.769 120.500 -0.316 0.000 2.410 94 R HA 0.518 4.858 4.340 0.000 0.000 0.288 94 R C 0.400 176.549 176.300 -0.252 0.000 1.051 94 R CA -0.200 55.727 56.100 -0.288 0.000 1.021 94 R CB 0.877 30.936 30.300 -0.400 0.000 1.032 94 R HN 0.948 nan 8.270 nan 0.000 0.481 95 V N 1.580 121.376 119.914 -0.196 0.000 3.376 95 V HA 0.403 4.523 4.120 0.000 0.000 0.303 95 V C 0.790 176.831 176.094 -0.089 0.000 1.100 95 V CA -0.127 62.097 62.300 -0.125 0.000 1.126 95 V CB 0.516 32.240 31.823 -0.166 0.000 1.085 95 V HN 0.853 nan 8.190 nan 0.000 0.480 96 G N 1.043 109.811 108.800 -0.053 0.000 2.580 96 G HA2 0.556 4.516 3.960 0.000 0.000 0.278 96 G HA3 0.556 4.516 3.960 0.000 0.000 0.278 96 G C -2.515 172.452 174.900 0.112 0.000 1.212 96 G CA -1.258 43.825 45.100 -0.029 0.000 0.939 96 G HN 0.861 nan 8.290 nan 0.000 0.513 97 P HA 0.079 nan 4.420 nan 0.000 0.271 97 P C -1.245 176.103 177.300 0.080 0.000 1.216 97 P CA -0.073 63.157 63.100 0.216 0.000 0.771 97 P CB 0.679 32.463 31.700 0.140 0.000 0.864 98 Y N 1.981 122.233 120.300 -0.079 0.000 2.299 98 Y HA 0.295 4.845 4.550 0.000 0.000 0.326 98 Y C 1.335 177.182 175.900 -0.089 0.000 1.164 98 Y CA 0.549 58.584 58.100 -0.109 0.000 1.234 98 Y CB 1.553 39.913 38.460 -0.167 0.000 1.219 98 Y HN 0.391 nan 8.280 nan 0.000 0.497 99 S N 4.055 119.230 115.700 -0.875 0.000 2.631 99 S HA 0.171 4.641 4.470 0.000 0.000 0.246 99 S C 0.175 174.267 174.600 -0.847 0.000 1.068 99 S CA -0.344 57.493 58.200 -0.606 0.000 0.995 99 S CB 0.018 63.018 63.200 -0.333 0.000 0.944 99 S HN 0.743 nan 8.310 nan 0.000 0.529 100 M N 3.281 122.783 119.600 -0.165 0.000 2.842 100 M HA 0.128 4.608 4.480 0.000 0.000 0.314 100 M C 0.747 176.941 176.300 -0.176 0.000 1.646 100 M CA 0.055 55.163 55.300 -0.320 0.000 1.484 100 M CB 0.589 32.754 32.600 -0.726 0.000 1.727 100 M HN 0.192 nan 8.290 nan 0.000 0.468 101 D N 1.750 122.047 120.400 -0.171 0.000 2.103 101 D HA -0.002 4.638 4.640 0.000 0.000 0.199 101 D C -0.303 175.962 176.300 -0.057 0.000 0.978 101 D CA 1.017 54.955 54.000 -0.104 0.000 0.829 101 D CB 0.633 41.338 40.800 -0.158 0.000 0.981 101 D HN 0.307 nan 8.370 nan 0.000 0.464 102 V N 0.725 120.561 119.914 -0.131 0.000 2.577 102 V HA 0.341 4.461 4.120 0.000 0.000 0.303 102 V C -1.119 174.956 176.094 -0.031 0.000 1.042 102 V CA -0.918 61.362 62.300 -0.032 0.000 0.872 102 V CB 1.612 33.362 31.823 -0.122 0.000 0.998 102 V HN 0.058 nan 8.190 nan 0.000 0.423 103 W N 2.119 123.373 121.300 -0.076 0.000 2.512 103 W HA 0.739 5.399 4.660 0.000 0.000 0.335 103 W C 0.843 177.376 176.519 0.023 0.000 1.088 103 W CA -0.337 56.985 57.345 -0.037 0.000 1.236 103 W CB 1.315 30.737 29.460 -0.063 0.000 1.307 103 W HN 0.762 nan 8.180 nan 0.000 0.567 104 G N 1.197 110.177 108.800 0.301 0.000 2.599 104 G HA2 0.144 4.104 3.960 0.000 0.000 0.264 104 G HA3 0.144 4.104 3.960 0.000 0.000 0.264 104 G C 0.455 175.579 174.900 0.374 0.000 1.200 104 G CA -0.584 44.667 45.100 0.253 0.000 0.896 104 G HN 0.562 nan 8.290 nan 0.000 0.536 105 K N 0.086 120.636 120.400 0.250 0.000 2.439 105 K HA 0.166 4.486 4.320 0.000 0.000 0.197 105 K C 1.247 177.976 176.600 0.214 0.000 1.041 105 K CA 0.758 57.192 56.287 0.245 0.000 0.970 105 K CB -0.122 32.460 32.500 0.138 0.000 0.773 105 K HN 0.973 nan 8.250 nan 0.000 0.479 106 G N 1.282 110.152 108.800 0.116 0.000 2.699 106 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 106 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 106 G C -0.525 174.327 174.900 -0.079 0.000 1.301 106 G CA -0.388 44.565 45.100 -0.245 0.000 0.816 106 G HN 0.133 nan 8.290 nan 0.000 0.595 107 T N -1.243 113.284 114.554 -0.044 0.000 2.879 107 T HA 0.676 5.026 4.350 0.000 0.000 0.290 107 T C 0.164 174.909 174.700 0.075 0.000 0.993 107 T CA 0.425 62.549 62.100 0.041 0.000 0.975 107 T CB 1.710 70.633 68.868 0.093 0.000 0.981 107 T HN 1.140 nan 8.240 nan 0.000 0.439 108 T N 3.975 118.559 114.554 0.051 0.000 2.799 108 T HA 0.420 4.770 4.350 0.000 0.000 0.296 108 T C 0.006 174.771 174.700 0.109 0.000 0.947 108 T CA -0.245 61.903 62.100 0.080 0.000 1.141 108 T CB 0.339 69.229 68.868 0.037 0.000 0.891 108 T HN 0.620 nan 8.240 nan 0.000 0.533 109 V N 6.018 126.047 119.914 0.191 0.000 2.384 109 V HA 0.438 4.558 4.120 0.000 0.000 0.287 109 V C 0.080 176.273 176.094 0.164 0.000 1.020 109 V CA -0.783 61.600 62.300 0.139 0.000 0.850 109 V CB 1.326 33.182 31.823 0.055 0.000 0.987 109 V HN 0.777 nan 8.190 nan 0.000 0.436 110 I N 5.272 125.918 120.570 0.127 0.000 2.339 110 I HA 0.446 4.616 4.170 0.000 0.000 0.290 110 I C -0.556 175.667 176.117 0.177 0.000 0.994 110 I CA -0.701 60.698 61.300 0.166 0.000 1.191 110 I CB 1.884 39.977 38.000 0.155 0.000 1.343 110 I HN 0.271 nan 8.210 nan 0.000 0.458 111 V N 5.325 125.345 119.914 0.176 0.000 2.357 111 V HA 0.566 4.686 4.120 0.000 0.000 0.284 111 V C -0.112 176.068 176.094 0.143 0.000 1.018 111 V CA -0.210 62.175 62.300 0.142 0.000 0.841 111 V CB 1.305 33.194 31.823 0.110 0.000 0.991 111 V HN 0.811 nan 8.190 nan 0.000 0.437 112 S N 2.796 118.574 115.700 0.131 0.000 2.543 112 S HA 0.358 4.828 4.470 0.000 0.000 0.274 112 S C 0.505 175.084 174.600 -0.035 0.000 1.149 112 S CA -0.222 58.010 58.200 0.053 0.000 0.866 112 S CB 2.289 65.556 63.200 0.113 0.000 1.111 112 S HN 0.527 nan 8.310 nan 0.000 0.457 113 S N 1.602 117.241 115.700 -0.102 0.000 2.527 113 S HA 0.341 4.811 4.470 0.000 0.000 0.222 113 S C 0.908 175.385 174.600 -0.206 0.000 0.985 113 S CA 0.483 58.615 58.200 -0.112 0.000 0.921 113 S CB -0.297 62.852 63.200 -0.085 0.000 0.772 113 S HN 0.949 nan 8.310 nan 0.000 0.529 114 A N 2.097 124.673 122.820 -0.408 0.000 2.483 114 A HA 0.472 4.792 4.320 0.000 0.000 0.238 114 A C 0.635 177.899 177.584 -0.535 0.000 1.070 114 A CA -0.321 51.346 52.037 -0.616 0.000 0.770 114 A CB 0.203 18.524 19.000 -1.131 0.000 1.008 114 A HN 0.426 nan 8.150 nan 0.000 0.497 115 S N 0.881 116.422 115.700 -0.265 0.000 2.718 115 S HA 0.609 5.079 4.470 0.000 0.000 0.300 115 S C 0.133 174.818 174.600 0.142 0.000 1.117 115 S CA -0.543 57.641 58.200 -0.027 0.000 1.002 115 S CB 0.749 63.953 63.200 0.006 0.000 1.092 115 S HN 0.735 nan 8.310 nan 0.000 0.542 116 T N 2.630 117.345 114.554 0.267 0.000 2.905 116 T HA 0.173 4.523 4.350 0.000 0.000 0.299 116 T C -0.088 174.772 174.700 0.268 0.000 1.024 116 T CA 0.349 62.656 62.100 0.345 0.000 1.151 116 T CB -0.216 68.790 68.868 0.231 0.000 0.987 116 T HN 0.450 nan 8.240 nan 0.000 0.535 117 K N 1.884 122.487 120.400 0.338 0.000 2.581 117 K HA 0.418 4.738 4.320 0.000 0.000 0.249 117 K C -0.072 176.657 176.600 0.214 0.000 0.966 117 K CA -0.497 55.928 56.287 0.229 0.000 0.811 117 K CB 2.024 34.640 32.500 0.193 0.000 1.223 117 K HN 0.789 nan 8.250 nan 0.000 0.438 118 G N 4.043 112.932 108.800 0.149 0.000 2.476 118 G HA2 0.416 4.376 3.960 0.000 0.000 0.269 118 G HA3 0.416 4.376 3.960 0.000 0.000 0.269 118 G C -2.423 172.472 174.900 -0.007 0.000 1.195 118 G CA -0.852 44.292 45.100 0.074 0.000 0.843 118 G HN 0.313 nan 8.290 nan 0.000 0.545 119 P HA 0.279 nan 4.420 nan 0.000 0.281 119 P C -0.351 176.875 177.300 -0.123 0.000 1.249 119 P CA -0.444 62.616 63.100 -0.067 0.000 0.810 119 P CB 1.586 33.182 31.700 -0.173 0.000 1.008 120 S N 0.362 115.963 115.700 -0.164 0.000 2.537 120 S HA 0.358 4.828 4.470 0.000 0.000 0.275 120 S C -0.037 174.177 174.600 -0.644 0.000 1.272 120 S CA -0.514 57.438 58.200 -0.412 0.000 1.050 120 S CB 0.460 63.396 63.200 -0.440 0.000 0.961 120 S HN 0.203 nan 8.310 nan 0.000 0.496 121 V N 4.417 123.914 119.914 -0.696 0.000 2.378 121 V HA 0.485 4.605 4.120 0.000 0.000 0.288 121 V C -0.940 174.829 176.094 -0.541 0.000 1.016 121 V CA -0.553 61.440 62.300 -0.511 0.000 0.840 121 V CB 0.223 31.885 31.823 -0.268 0.000 0.994 121 V HN 0.765 nan 8.190 nan 0.000 0.431 122 F N 6.003 125.965 119.950 0.019 0.000 2.495 122 F HA 0.604 5.131 4.527 0.000 0.000 0.327 122 F C -2.038 173.790 175.800 0.045 0.000 1.103 122 F CA -2.759 55.259 58.000 0.030 0.000 0.949 122 F CB 2.212 41.232 39.000 0.033 0.000 1.142 122 F HN 0.292 nan 8.300 nan 0.000 0.457 123 P HA 0.076 nan 4.420 nan 0.000 0.271 123 P C -0.909 176.496 177.300 0.176 0.000 1.218 123 P CA -0.258 62.953 63.100 0.184 0.000 0.780 123 P CB 1.270 33.063 31.700 0.155 0.000 0.901 124 L N 2.400 123.727 121.223 0.173 0.000 2.335 124 L HA 0.417 4.757 4.340 0.000 0.000 0.268 124 L C 0.577 177.510 176.870 0.105 0.000 1.037 124 L CA -0.989 53.929 54.840 0.131 0.000 0.895 124 L CB -0.101 42.042 42.059 0.140 0.000 1.266 124 L HN 0.403 nan 8.230 nan 0.000 0.439 125 A N 6.460 129.329 122.820 0.082 0.000 2.440 125 A HA 0.655 4.975 4.320 0.000 0.000 0.251 125 A C -2.046 175.559 177.584 0.035 0.000 1.089 125 A CA -0.758 51.318 52.037 0.065 0.000 0.779 125 A CB -0.377 18.660 19.000 0.060 0.000 1.022 125 A HN 0.472 nan 8.150 nan 0.000 0.492 126 P HA 0.379 nan 4.420 nan 0.000 0.273 126 P C -0.049 177.257 177.300 0.009 0.000 1.250 126 P CA 0.261 63.358 63.100 -0.005 0.000 0.793 126 P CB 1.110 32.794 31.700 -0.027 0.000 1.011 127 S N -1.619 114.083 115.700 0.002 0.000 2.721 127 S HA 0.138 4.608 4.470 0.000 0.000 0.283 127 S C 0.722 175.324 174.600 0.002 0.000 1.220 127 S CA -0.434 57.770 58.200 0.007 0.000 1.138 127 S CB -0.580 62.627 63.200 0.010 0.000 1.284 127 S HN 0.222 nan 8.310 nan 0.000 0.459 128 S N 0.599 116.301 115.700 0.004 0.000 2.562 128 S HA 0.171 4.641 4.470 0.000 0.000 0.221 128 S C 1.163 175.763 174.600 0.001 0.000 0.975 128 S CA 0.452 58.653 58.200 0.002 0.000 0.918 128 S CB -0.374 62.828 63.200 0.003 0.000 0.772 128 S HN 0.556 nan 8.310 nan 0.000 0.531 129 K N 1.457 121.858 120.400 0.001 0.000 2.361 129 K HA 0.118 4.438 4.320 0.000 0.000 0.196 129 K C 0.924 177.523 176.600 -0.001 0.000 1.039 129 K CA 0.309 56.597 56.287 0.001 0.000 1.001 129 K CB 0.308 32.810 32.500 0.002 0.000 0.795 129 K HN 0.358 nan 8.250 nan 0.000 0.495 134 S N 1.662 117.356 115.700 -0.010 0.000 2.422 134 S HA 0.556 5.026 4.470 0.000 0.000 0.226 134 S C 1.161 175.758 174.600 -0.005 0.000 1.242 134 S CA 0.948 59.145 58.200 -0.006 0.000 1.231 134 S CB -0.822 62.374 63.200 -0.005 0.000 1.067 134 S HN 1.504 nan 8.310 nan 0.000 0.462 135 G N 1.865 110.663 108.800 -0.004 0.000 4.269 135 G HA2 -0.289 3.671 3.960 0.000 0.000 0.290 135 G HA3 -0.289 3.671 3.960 0.000 0.000 0.290 135 G C 1.045 175.943 174.900 -0.003 0.000 1.570 135 G CA 0.107 45.206 45.100 -0.002 0.000 1.072 135 G HN 1.092 nan 8.290 nan 0.000 0.681 136 G N 0.584 109.382 108.800 -0.004 0.000 2.603 136 G HA2 0.447 4.407 3.960 0.000 0.000 0.214 136 G HA3 0.447 4.407 3.960 0.000 0.000 0.214 136 G C 0.881 175.776 174.900 -0.008 0.000 1.140 136 G CA 2.176 47.274 45.100 -0.004 0.000 0.800 136 G HN 1.767 nan 8.290 nan 0.000 0.533 137 T N -2.048 112.498 114.554 -0.014 0.000 2.912 137 T HA 0.776 5.126 4.350 0.000 0.000 0.288 137 T C -0.483 174.197 174.700 -0.034 0.000 1.030 137 T CA -0.290 61.794 62.100 -0.026 0.000 1.020 137 T CB 2.503 71.353 68.868 -0.030 0.000 1.056 137 T HN 0.421 nan 8.240 nan 0.000 0.480 138 A N 1.054 123.840 122.820 -0.056 0.000 2.430 138 A HA 0.975 5.295 4.320 0.000 0.000 0.300 138 A C -0.314 177.209 177.584 -0.102 0.000 1.124 138 A CA -0.931 51.068 52.037 -0.064 0.000 0.766 138 A CB 1.294 20.258 19.000 -0.060 0.000 1.328 138 A HN 1.509 nan 8.150 nan 0.000 0.424 139 A N 0.183 122.952 122.820 -0.085 0.000 2.340 139 A HA 0.843 5.163 4.320 0.000 0.000 0.331 139 A C -0.705 176.812 177.584 -0.112 0.000 1.140 139 A CA -0.380 51.598 52.037 -0.099 0.000 0.801 139 A CB 0.560 19.539 19.000 -0.035 0.000 1.234 139 A HN 2.043 nan 8.150 nan 0.000 0.469 140 L N -1.020 120.105 121.223 -0.163 0.000 2.600 140 L HA 1.068 5.408 4.340 0.000 0.000 0.257 140 L C -0.045 176.793 176.870 -0.053 0.000 1.048 140 L CA 0.082 54.856 54.840 -0.110 0.000 0.869 140 L CB 1.326 43.272 42.059 -0.189 0.000 1.482 140 L HN 1.448 nan 8.230 nan 0.000 0.408 141 G N -1.369 107.533 108.800 0.170 0.000 2.428 141 G HA2 0.561 4.521 3.960 0.000 0.000 0.305 141 G HA3 0.561 4.521 3.960 0.000 0.000 0.305 141 G C -2.034 173.141 174.900 0.459 0.000 1.260 141 G CA -0.208 45.158 45.100 0.442 0.000 0.853 141 G HN 0.826 nan 8.290 nan 0.000 0.480 142 c N -0.453 118.373 118.600 0.376 0.000 2.535 142 c HA 0.684 5.254 4.570 0.000 0.000 0.319 142 c C -0.605 173.582 174.090 0.163 0.000 1.171 142 c CA -0.567 55.874 56.329 0.186 0.000 1.394 142 c CB 0.717 43.223 42.510 -0.006 0.000 1.990 142 c HN 0.818 nan 8.230 nan 0.000 0.466 143 L N 4.747 126.066 121.223 0.160 0.000 2.257 143 L HA 0.681 5.021 4.340 0.000 0.000 0.290 143 L C -0.549 176.382 176.870 0.102 0.000 1.044 143 L CA 0.231 55.173 54.840 0.170 0.000 0.810 143 L CB 1.060 43.263 42.059 0.240 0.000 1.193 143 L HN 0.509 nan 8.230 nan 0.000 0.425 144 V N 5.843 125.808 119.914 0.086 0.000 2.304 144 V HA 0.400 4.520 4.120 0.000 0.000 0.269 144 V C 0.130 176.320 176.094 0.159 0.000 1.036 144 V CA -0.594 61.720 62.300 0.024 0.000 0.840 144 V CB 0.590 32.385 31.823 -0.047 0.000 1.036 144 V HN 0.746 nan 8.190 nan 0.000 0.466 145 K N 3.273 123.744 120.400 0.118 0.000 2.221 145 K HA 0.438 4.758 4.320 0.000 0.000 0.258 145 K C -0.771 175.940 176.600 0.186 0.000 0.944 145 K CA -0.494 55.911 56.287 0.197 0.000 0.823 145 K CB 0.932 33.593 32.500 0.270 0.000 1.113 145 K HN 0.646 nan 8.250 nan 0.000 0.431 146 D N 2.515 123.012 120.400 0.162 0.000 3.026 146 D HA -0.205 4.435 4.640 0.000 0.000 0.248 146 D C -1.358 175.025 176.300 0.138 0.000 1.100 146 D CA 1.170 55.228 54.000 0.096 0.000 0.855 146 D CB -1.268 39.586 40.800 0.091 0.000 1.011 146 D HN 0.514 nan 8.370 nan 0.000 0.423 147 Y N -1.197 119.139 120.300 0.060 0.000 2.570 147 Y HA 0.826 5.376 4.550 0.000 0.000 0.345 147 Y C -1.128 174.922 175.900 0.251 0.000 1.014 147 Y CA -1.721 56.370 58.100 -0.014 0.000 1.063 147 Y CB 1.674 39.919 38.460 -0.357 0.000 1.272 147 Y HN 0.002 nan 8.280 nan 0.000 0.477 148 F N 3.476 123.548 119.950 0.203 0.000 2.672 148 F HA 0.661 5.188 4.527 0.000 0.000 0.311 148 F C -2.969 173.062 175.800 0.385 0.000 1.113 148 F CA -2.006 56.167 58.000 0.289 0.000 0.996 148 F CB 2.387 41.495 39.000 0.180 0.000 1.286 148 F HN 0.452 nan 8.300 nan 0.000 0.441 149 P HA 0.205 nan 4.420 nan 0.000 0.317 149 P C -0.920 176.282 177.300 -0.163 0.000 1.307 149 P CA -0.200 62.403 63.100 -0.829 0.000 0.749 149 P CB 0.887 32.021 31.700 -0.944 0.000 1.377 150 E N 0.089 120.018 120.200 -0.451 0.000 2.408 150 E HA 0.182 4.532 4.350 0.000 0.000 0.259 150 E C -1.787 174.746 176.600 -0.112 0.000 1.110 150 E CA -0.725 55.529 56.400 -0.244 0.000 0.929 150 E CB -0.390 29.046 29.700 -0.441 0.000 0.971 150 E HN 0.421 nan 8.360 nan 0.000 0.438 151 P HA 0.281 nan 4.420 nan 0.000 0.288 151 P C -0.909 176.414 177.300 0.038 0.000 1.300 151 P CA -0.677 62.423 63.100 0.000 0.000 0.910 151 P CB 1.371 33.046 31.700 -0.041 0.000 1.256 152 V N -2.184 117.688 119.914 -0.070 0.000 2.769 152 V HA 0.897 5.017 4.120 0.000 0.000 0.312 152 V C -0.272 175.758 176.094 -0.106 0.000 1.058 152 V CA -0.537 61.669 62.300 -0.156 0.000 0.952 152 V CB 1.258 32.807 31.823 -0.457 0.000 1.019 152 V HN 0.798 nan 8.190 nan 0.000 0.445 153 T N 0.955 115.451 114.554 -0.097 0.000 2.912 153 T HA 0.880 5.230 4.350 0.000 0.000 0.288 153 T C -0.437 174.206 174.700 -0.096 0.000 1.030 153 T CA -0.632 61.425 62.100 -0.072 0.000 1.020 153 T CB 1.643 70.477 68.868 -0.057 0.000 1.056 153 T HN 0.975 nan 8.240 nan 0.000 0.480 163 S N -0.513 115.221 115.700 0.055 0.000 3.586 163 S HA -0.111 4.359 4.470 0.000 0.000 0.309 163 S C 1.238 175.860 174.600 0.036 0.000 1.195 163 S CA 1.790 60.004 58.200 0.024 0.000 0.895 163 S CB -1.405 61.803 63.200 0.013 0.000 0.983 163 S HN 1.130 nan 8.310 nan 0.000 0.563 164 G N -0.322 108.517 108.800 0.067 0.000 2.213 164 G HA2 -0.100 3.860 3.960 0.000 0.000 0.226 164 G HA3 -0.100 3.860 3.960 0.000 0.000 0.226 164 G C 0.884 175.825 174.900 0.069 0.000 0.992 164 G CA 0.862 46.001 45.100 0.064 0.000 0.632 164 G HN 1.708 nan 8.290 nan 0.000 0.511 165 A N -0.466 122.397 122.820 0.072 0.000 2.121 165 A HA 0.520 4.840 4.320 0.000 0.000 0.218 165 A C 1.187 178.813 177.584 0.071 0.000 1.154 165 A CA 1.428 53.499 52.037 0.057 0.000 0.679 165 A CB 0.039 19.065 19.000 0.044 0.000 0.795 165 A HN 1.044 nan 8.150 nan 0.000 0.458 166 L N 0.507 121.801 121.223 0.118 0.000 2.316 166 L HA 0.353 4.693 4.340 0.000 0.000 0.280 166 L C 0.933 177.863 176.870 0.100 0.000 1.006 166 L CA 0.273 55.180 54.840 0.111 0.000 0.836 166 L CB 1.852 44.016 42.059 0.174 0.000 1.221 166 L HN 0.416 nan 8.230 nan 0.000 0.418 167 T N -2.151 112.424 114.554 0.035 0.000 3.010 167 T HA 0.158 4.508 4.350 0.000 0.000 0.252 167 T C 0.733 175.404 174.700 -0.049 0.000 0.963 167 T CA -0.116 61.993 62.100 0.015 0.000 0.952 167 T CB 0.230 69.108 68.868 0.016 0.000 1.182 167 T HN 0.388 nan 8.240 nan 0.000 0.495 168 S N 1.513 117.179 115.700 -0.057 0.000 2.564 168 S HA 0.568 5.038 4.470 0.000 0.000 0.278 168 S C 0.974 175.487 174.600 -0.145 0.000 1.333 168 S CA 0.271 58.418 58.200 -0.088 0.000 1.048 168 S CB 0.188 63.353 63.200 -0.059 0.000 0.900 168 S HN 1.219 nan 8.310 nan 0.000 0.505 172 H N 2.051 121.070 119.070 -0.085 0.000 2.800 172 H HA 0.517 5.073 4.556 0.000 0.000 0.322 172 H C -0.602 174.620 175.328 -0.176 0.000 0.979 172 H CA -0.360 55.556 56.048 -0.220 0.000 1.277 172 H CB 2.188 31.717 29.762 -0.389 0.000 1.484 172 H HN 0.589 nan 8.280 nan 0.000 0.512 173 T N 5.143 119.683 114.554 -0.023 0.000 2.743 173 T HA 0.279 4.629 4.350 0.000 0.000 0.292 173 T C 0.332 175.029 174.700 -0.005 0.000 0.972 173 T CA -0.482 61.665 62.100 0.078 0.000 0.967 173 T CB 0.033 68.964 68.868 0.106 0.000 0.926 173 T HN 0.167 nan 8.240 nan 0.000 0.459 174 F N 3.781 123.808 119.950 0.128 0.000 2.389 174 F HA 0.384 4.911 4.527 0.000 0.000 0.337 174 F C -1.593 174.266 175.800 0.098 0.000 1.112 174 F CA -2.318 55.743 58.000 0.102 0.000 1.192 174 F CB 0.016 39.071 39.000 0.091 0.000 1.185 174 F HN 0.344 nan 8.300 nan 0.000 0.552 175 P HA 0.118 nan 4.420 nan 0.000 0.267 175 P C -0.848 176.584 177.300 0.221 0.000 1.200 175 P CA -0.303 62.911 63.100 0.190 0.000 0.772 175 P CB 0.366 32.157 31.700 0.151 0.000 0.855 176 A N 2.378 125.322 122.820 0.207 0.000 2.466 176 A HA 0.313 4.633 4.320 0.000 0.000 0.238 176 A C -0.136 177.593 177.584 0.241 0.000 1.074 176 A CA -0.049 52.143 52.037 0.259 0.000 0.774 176 A CB -0.008 19.155 19.000 0.272 0.000 1.015 176 A HN 0.380 nan 8.150 nan 0.000 0.498 177 V N 2.479 122.522 119.914 0.214 0.000 2.459 177 V HA 0.306 4.426 4.120 0.000 0.000 0.295 177 V C -0.358 175.774 176.094 0.062 0.000 1.029 177 V CA -0.560 61.817 62.300 0.129 0.000 0.874 177 V CB 1.471 33.335 31.823 0.069 0.000 0.985 177 V HN 0.788 nan 8.190 nan 0.000 0.438 178 L N 5.729 126.931 121.223 -0.035 0.000 2.295 178 L HA 0.398 4.738 4.340 0.000 0.000 0.288 178 L C 0.381 177.142 176.870 -0.181 0.000 1.079 178 L CA 0.533 55.200 54.840 -0.288 0.000 0.830 178 L CB 0.597 42.475 42.059 -0.301 0.000 1.200 178 L HN 0.710 nan 8.230 nan 0.000 0.438 179 Q N 2.113 121.800 119.800 -0.187 0.000 2.471 179 Q HA 0.312 4.652 4.340 0.000 0.000 0.223 179 Q C 0.656 176.590 176.000 -0.111 0.000 1.045 179 Q CA -0.005 55.731 55.803 -0.111 0.000 0.956 179 Q CB 0.540 29.228 28.738 -0.085 0.000 1.249 179 Q HN 0.848 nan 8.270 nan 0.000 0.549 183 G N 1.515 110.228 108.800 -0.145 0.000 2.175 183 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 183 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 183 G C -0.126 174.641 174.900 -0.223 0.000 0.982 183 G CA 0.229 45.215 45.100 -0.189 0.000 0.641 183 G HN 0.682 nan 8.290 nan 0.000 0.527 184 L N -0.169 120.941 121.223 -0.189 0.000 2.352 184 L HA 0.711 5.051 4.340 0.000 0.000 0.269 184 L C 0.530 177.223 176.870 -0.294 0.000 1.034 184 L CA -1.501 53.258 54.840 -0.135 0.000 0.806 184 L CB 0.854 42.883 42.059 -0.051 0.000 1.244 184 L HN 0.082 nan 8.230 nan 0.000 0.447 185 Y N -0.238 119.863 120.300 -0.332 0.000 2.354 185 Y HA 0.454 5.004 4.550 0.000 0.000 0.322 185 Y C 0.322 175.939 175.900 -0.472 0.000 1.253 185 Y CA -0.175 57.603 58.100 -0.538 0.000 1.272 185 Y CB 1.816 39.677 38.460 -0.997 0.000 1.255 185 Y HN 0.437 nan 8.280 nan 0.000 0.500 186 S N 2.000 117.716 115.700 0.026 0.000 2.536 186 S HA 0.735 5.205 4.470 0.000 0.000 0.271 186 S C -1.698 173.072 174.600 0.283 0.000 1.134 186 S CA -0.780 57.547 58.200 0.211 0.000 0.897 186 S CB 1.596 64.874 63.200 0.130 0.000 1.094 186 S HN 0.519 nan 8.310 nan 0.000 0.473 187 L N -0.103 121.318 121.223 0.330 0.000 2.403 187 L HA 1.025 5.365 4.340 0.000 0.000 0.253 187 L C -0.504 176.491 176.870 0.208 0.000 1.045 187 L CA -0.701 54.294 54.840 0.258 0.000 0.845 187 L CB 1.505 43.735 42.059 0.286 0.000 1.447 187 L HN 0.613 nan 8.230 nan 0.000 0.411 188 S N -0.471 115.364 115.700 0.225 0.000 2.566 188 S HA 0.864 5.334 4.470 0.000 0.000 0.298 188 S C -0.509 174.327 174.600 0.394 0.000 1.083 188 S CA -0.541 57.802 58.200 0.239 0.000 0.978 188 S CB 1.530 64.806 63.200 0.128 0.000 1.073 188 S HN 0.987 nan 8.310 nan 0.000 0.491 189 S N 0.889 116.806 115.700 0.362 0.000 2.532 189 S HA 0.740 5.210 4.470 0.000 0.000 0.299 189 S C -0.577 174.332 174.600 0.515 0.000 1.105 189 S CA -0.499 57.968 58.200 0.444 0.000 1.018 189 S CB 0.598 64.032 63.200 0.389 0.000 1.021 189 S HN 1.529 nan 8.310 nan 0.000 0.483 190 V N 2.321 122.487 119.914 0.420 0.000 3.074 190 V HA 1.012 5.132 4.120 0.000 0.000 0.314 190 V C -0.827 175.243 176.094 -0.041 0.000 1.117 190 V CA -0.698 61.739 62.300 0.229 0.000 1.014 190 V CB 1.546 33.520 31.823 0.253 0.000 1.057 190 V HN 0.781 nan 8.190 nan 0.000 0.438 191 V N 2.044 121.783 119.914 -0.293 0.000 2.851 191 V HA 0.773 4.893 4.120 0.000 0.000 0.307 191 V C -0.153 175.735 176.094 -0.342 0.000 1.129 191 V CA 0.529 62.566 62.300 -0.438 0.000 0.932 191 V CB 2.593 33.892 31.823 -0.873 0.000 1.024 191 V HN 1.510 nan 8.190 nan 0.000 0.426 192 T N 3.812 118.222 114.554 -0.239 0.000 2.837 192 T HA 0.810 5.160 4.350 0.000 0.000 0.285 192 T C -0.351 174.225 174.700 -0.206 0.000 0.984 192 T CA -0.158 61.832 62.100 -0.183 0.000 1.049 192 T CB 1.322 70.137 68.868 -0.088 0.000 0.947 192 T HN 1.611 nan 8.240 nan 0.000 0.472 193 V N -0.850 118.942 119.914 -0.204 0.000 3.130 193 V HA 0.812 4.932 4.120 0.000 0.000 0.310 193 V C -3.241 172.805 176.094 -0.079 0.000 1.158 193 V CA -3.402 58.803 62.300 -0.159 0.000 1.029 193 V CB 1.638 33.290 31.823 -0.284 0.000 1.057 193 V HN 0.638 nan 8.190 nan 0.000 0.436 194 P HA 0.197 nan 4.420 nan 0.000 0.267 194 P C 1.023 178.328 177.300 0.009 0.000 1.209 194 P CA 0.499 63.598 63.100 -0.000 0.000 0.763 194 P CB 1.044 32.755 31.700 0.020 0.000 0.816 195 S N 1.819 117.518 115.700 -0.001 0.000 2.440 195 S HA -0.183 4.287 4.470 0.000 0.000 0.238 195 S C 1.606 176.221 174.600 0.025 0.000 1.010 195 S CA 1.538 59.742 58.200 0.006 0.000 0.972 195 S CB -1.265 61.935 63.200 0.000 0.000 0.774 195 S HN 0.491 nan 8.310 nan 0.000 0.501 196 S N 1.522 117.237 115.700 0.025 0.000 2.555 196 S HA 0.045 4.515 4.470 0.000 0.000 0.230 196 S C 1.613 176.238 174.600 0.042 0.000 0.978 196 S CA 0.558 58.775 58.200 0.028 0.000 0.934 196 S CB -0.488 62.724 63.200 0.020 0.000 0.766 196 S HN 0.789 nan 8.310 nan 0.000 0.533 197 S N 0.417 116.157 115.700 0.067 0.000 2.539 197 S HA 0.349 4.819 4.470 0.000 0.000 0.221 197 S C 1.232 175.917 174.600 0.142 0.000 0.987 197 S CA -0.488 57.766 58.200 0.090 0.000 0.929 197 S CB -0.587 62.683 63.200 0.115 0.000 0.832 197 S HN 0.454 nan 8.310 nan 0.000 0.492 198 L N 0.958 122.260 121.223 0.132 0.000 2.456 198 L HA 0.176 4.516 4.340 0.000 0.000 0.224 198 L C 2.293 179.229 176.870 0.109 0.000 1.148 198 L CA 1.096 56.029 54.840 0.156 0.000 0.825 198 L CB -0.386 41.727 42.059 0.090 0.000 0.937 198 L HN 0.603 nan 8.230 nan 0.000 0.450 199 G N -1.278 107.564 108.800 0.070 0.000 2.850 199 G HA2 0.034 3.994 3.960 0.000 0.000 0.211 199 G HA3 0.034 3.994 3.960 0.000 0.000 0.211 199 G C 0.705 175.620 174.900 0.025 0.000 1.124 199 G CA 0.621 45.748 45.100 0.045 0.000 0.769 199 G HN 0.338 nan 8.290 nan 0.000 0.535 206 Y N 2.247 122.619 120.300 0.120 0.000 2.350 206 Y HA 0.765 5.315 4.550 0.000 0.000 0.338 206 Y C 0.083 176.152 175.900 0.282 0.000 0.961 206 Y CA -1.157 57.073 58.100 0.216 0.000 1.100 206 Y CB 1.369 39.941 38.460 0.185 0.000 1.179 206 Y HN 0.477 nan 8.280 nan 0.000 0.454 207 I N 3.809 124.643 120.570 0.441 0.000 2.512 207 I HA 0.332 4.502 4.170 0.000 0.000 0.287 207 I C -0.729 175.370 176.117 -0.030 0.000 1.069 207 I CA -0.932 60.481 61.300 0.189 0.000 1.056 207 I CB 1.477 39.523 38.000 0.076 0.000 1.229 207 I HN 0.678 nan 8.210 nan 0.000 0.429 208 c N 3.106 121.420 118.600 -0.477 0.000 2.369 208 c HA 0.565 5.135 4.570 0.000 0.000 0.358 208 c C -0.081 173.707 174.090 -0.503 0.000 1.274 208 c CA -0.705 55.000 56.329 -1.040 0.000 1.935 208 c CB -0.526 41.081 42.510 -1.504 0.000 2.431 208 c HN 0.808 nan 8.230 nan 0.000 0.545 209 N N 2.350 120.792 118.700 -0.429 0.000 2.501 209 N HA 0.528 5.268 4.740 0.000 0.000 0.245 209 N C -0.940 174.430 175.510 -0.235 0.000 0.974 209 N CA -0.454 52.449 53.050 -0.245 0.000 0.941 209 N CB 1.613 40.006 38.487 -0.157 0.000 1.122 209 N HN 0.642 nan 8.380 nan 0.000 0.507 210 V N 2.145 121.938 119.914 -0.202 0.000 2.394 210 V HA 0.382 4.502 4.120 0.000 0.000 0.282 210 V C -0.209 175.807 176.094 -0.130 0.000 1.031 210 V CA -0.704 61.487 62.300 -0.181 0.000 0.881 210 V CB 1.212 32.916 31.823 -0.197 0.000 0.982 210 V HN 0.653 nan 8.190 nan 0.000 0.451 211 N N 2.455 121.088 118.700 -0.113 0.000 2.354 211 N HA 0.325 5.065 4.740 0.000 0.000 0.287 211 N C -1.030 174.454 175.510 -0.043 0.000 1.016 211 N CA -0.457 52.548 53.050 -0.074 0.000 0.871 211 N CB 1.203 39.647 38.487 -0.071 0.000 1.299 211 N HN 0.825 nan 8.380 nan 0.000 0.482 212 H N 3.815 122.801 119.070 -0.139 0.000 2.791 212 H HA 0.229 4.785 4.556 0.000 0.000 0.272 212 H C 0.263 175.545 175.328 -0.078 0.000 1.188 212 H CA -0.253 55.711 56.048 -0.139 0.000 1.436 212 H CB 0.778 30.443 29.762 -0.162 0.000 1.467 212 H HN 0.564 nan 8.280 nan 0.000 0.500 213 K N 2.707 122.933 120.400 -0.289 0.000 2.032 213 K HA -0.101 4.219 4.320 0.000 0.000 0.209 213 K C -1.005 175.416 176.600 -0.298 0.000 1.048 213 K CA 1.387 57.534 56.287 -0.233 0.000 0.927 213 K CB -0.681 31.719 32.500 -0.167 0.000 0.712 213 K HN 0.440 nan 8.250 nan 0.000 0.441 214 P HA -0.163 nan 4.420 nan 0.000 0.218 214 P C 0.964 178.161 177.300 -0.173 0.000 1.146 214 P CA 1.571 64.471 63.100 -0.333 0.000 0.813 214 P CB 0.052 31.513 31.700 -0.398 0.000 0.778 215 S N -3.239 112.362 115.700 -0.165 0.000 2.578 215 S HA 0.163 4.633 4.470 0.000 0.000 0.231 215 S C 0.523 175.146 174.600 0.037 0.000 0.994 215 S CA -0.247 57.997 58.200 0.073 0.000 0.956 215 S CB -1.144 62.236 63.200 0.300 0.000 0.870 215 S HN 0.060 nan 8.310 nan 0.000 0.494 216 N N 0.826 119.508 118.700 -0.029 0.000 2.714 216 N HA -0.139 4.601 4.740 0.000 0.000 0.250 216 N C -0.966 174.545 175.510 0.002 0.000 1.117 216 N CA 1.145 54.182 53.050 -0.021 0.000 0.719 216 N CB -1.872 36.608 38.487 -0.012 0.000 1.081 216 N HN 0.440 nan 8.380 nan 0.000 0.557 217 T N 0.999 115.574 114.554 0.034 0.000 2.749 217 T HA 0.297 4.647 4.350 0.000 0.000 0.295 217 T C 0.297 174.995 174.700 -0.004 0.000 0.936 217 T CA -0.109 62.010 62.100 0.031 0.000 1.060 217 T CB 1.178 70.087 68.868 0.068 0.000 0.904 217 T HN 0.044 nan 8.240 nan 0.000 0.500 218 K N 2.655 123.040 120.400 -0.025 0.000 2.463 218 K HA 0.643 4.963 4.320 0.000 0.000 0.255 218 K C -1.335 175.232 176.600 -0.056 0.000 0.942 218 K CA -0.748 55.512 56.287 -0.045 0.000 0.814 218 K CB 2.215 34.691 32.500 -0.041 0.000 1.122 218 K HN 0.298 nan 8.250 nan 0.000 0.425 219 V N 2.700 122.566 119.914 -0.080 0.000 2.638 219 V HA 0.263 4.383 4.120 0.000 0.000 0.306 219 V C -1.019 175.012 176.094 -0.106 0.000 1.052 219 V CA -0.977 61.269 62.300 -0.090 0.000 0.885 219 V CB 2.107 33.863 31.823 -0.111 0.000 0.999 219 V HN 0.715 nan 8.190 nan 0.000 0.424 220 D N 3.781 124.129 120.400 -0.086 0.000 2.414 220 D HA 0.393 5.033 4.640 0.000 0.000 0.232 220 D C -0.481 175.775 176.300 -0.073 0.000 1.070 220 D CA -0.528 53.418 54.000 -0.091 0.000 0.839 220 D CB 2.571 43.334 40.800 -0.061 0.000 1.079 220 D HN 0.380 nan 8.370 nan 0.000 0.521 221 K N 2.116 122.460 120.400 -0.094 0.000 2.274 221 K HA 0.241 4.561 4.320 0.000 0.000 0.262 221 K C -0.187 176.413 176.600 0.001 0.000 0.961 221 K CA -0.698 55.561 56.287 -0.047 0.000 0.833 221 K CB 1.699 34.163 32.500 -0.061 0.000 1.102 221 K HN 0.107 nan 8.250 nan 0.000 0.436 226 E N 2.941 123.231 120.200 0.149 0.000 2.292 226 E HA 0.622 4.972 4.350 0.000 0.000 0.272 226 E C -2.757 173.899 176.600 0.093 0.000 0.881 226 E CA -2.369 54.106 56.400 0.124 0.000 0.754 226 E CB 2.537 32.297 29.700 0.099 0.000 1.201 226 E HN 0.451 nan 8.360 nan 0.000 0.425 227 P HA -0.060 nan 4.420 nan 0.000 0.260 227 P C -0.854 176.476 177.300 0.050 0.000 1.185 227 P CA 0.034 63.169 63.100 0.057 0.000 0.763 227 P CB 0.251 31.982 31.700 0.052 0.000 0.776 228 K N 2.337 122.763 120.400 0.043 0.000 2.405 228 K HA -0.021 4.299 4.320 0.000 0.000 0.276 228 K C 0.739 177.357 176.600 0.031 0.000 1.099 228 K CA 0.417 56.727 56.287 0.037 0.000 1.120 228 K CB -0.469 32.050 32.500 0.031 0.000 0.877 228 K HN 0.360 nan 8.250 nan 0.000 0.472 229 S N 2.903 118.622 115.700 0.032 0.000 3.350 229 S HA -0.130 4.340 4.470 0.000 0.000 0.391 229 S C 0.358 174.970 174.600 0.021 0.000 0.887 229 S CA -0.089 58.127 58.200 0.027 0.000 2.009 229 S CB -0.777 62.439 63.200 0.026 0.000 1.135 229 S HN 0.589 nan 8.310 nan 0.000 0.653 230 C N 0.000 119.312 119.300 0.020 0.000 2.653 230 C HA 0.000 4.460 4.460 0.000 0.000 0.325 230 C CA 0.000 59.028 59.018 0.016 0.000 1.963 230 C CB 0.000 27.749 27.740 0.015 0.000 2.134 230 C HN 0.000 nan 8.230 nan 0.000 0.568