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 3ihe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQSNRELVV DFLSYKLSQK GYSWSQFXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XPMAAVKQAL REAGDEFELR DATA SEQUENCE YRRAASDLTS QLHITPGTAY QSFEQVVNEL FRDGVNWGRI VAFFSFGGAL DATA SEQUENCE CVESVDKEMQ VLVSRIASWM ATYLNDHLEP WIQENGGWDT FVDLYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.321 55.300 0.036 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 S N 3.128 118.867 115.700 0.065 0.000 2.528 2 S HA 0.364 4.831 4.470 -0.005 0.000 0.303 2 S C 0.320 174.969 174.600 0.083 0.000 1.123 2 S CA -0.426 57.828 58.200 0.090 0.000 1.138 2 S CB 1.423 64.706 63.200 0.137 0.000 0.984 2 S HN 0.843 nan 8.310 nan 0.000 0.474 3 Q N 2.571 122.411 119.800 0.066 0.000 2.402 3 Q HA 0.058 4.395 4.340 -0.005 0.000 0.206 3 Q C 1.966 178.001 176.000 0.058 0.000 0.919 3 Q CA 1.045 56.883 55.803 0.059 0.000 0.923 3 Q CB -0.138 28.627 28.738 0.044 0.000 1.048 3 Q HN 0.636 nan 8.270 nan 0.000 0.515 4 S N 0.203 115.941 115.700 0.063 0.000 2.399 4 S HA -0.327 4.140 4.470 -0.005 0.000 0.235 4 S C 1.533 176.167 174.600 0.057 0.000 1.063 4 S CA 2.213 60.447 58.200 0.057 0.000 1.070 4 S CB -0.455 62.800 63.200 0.091 0.000 0.904 4 S HN 0.703 nan 8.310 nan 0.000 0.456 5 N N -0.321 118.450 118.700 0.118 0.000 2.250 5 N HA 0.082 4.819 4.740 -0.005 0.000 0.181 5 N C 2.044 177.641 175.510 0.145 0.000 1.017 5 N CA 0.281 53.433 53.050 0.171 0.000 0.866 5 N CB -0.093 38.548 38.487 0.257 0.000 0.985 5 N HN 0.177 nan 8.380 nan 0.000 0.429 6 R N 1.688 122.257 120.500 0.114 0.000 2.211 6 R HA -0.147 4.190 4.340 -0.005 0.000 0.240 6 R C 1.450 177.791 176.300 0.069 0.000 1.144 6 R CA 1.277 57.437 56.100 0.100 0.000 0.992 6 R CB -0.074 30.272 30.300 0.076 0.000 0.869 6 R HN 0.468 nan 8.270 nan 0.000 0.462 7 E N -0.574 119.651 120.200 0.041 0.000 2.162 7 E HA 0.015 4.362 4.350 -0.005 0.000 0.193 7 E C 2.115 178.695 176.600 -0.033 0.000 0.953 7 E CA -0.083 56.315 56.400 -0.005 0.000 0.849 7 E CB 0.092 29.781 29.700 -0.018 0.000 0.810 7 E HN 0.158 nan 8.360 nan 0.000 0.470 8 L N 0.712 121.904 121.223 -0.051 0.000 2.010 8 L HA -0.283 4.054 4.340 -0.005 0.000 0.219 8 L C 2.437 179.318 176.870 0.018 0.000 1.077 8 L CA 1.352 56.127 54.840 -0.108 0.000 0.773 8 L CB -0.404 41.567 42.059 -0.146 0.000 0.892 8 L HN 0.131 nan 8.230 nan 0.000 0.436 9 V N -1.306 118.700 119.914 0.153 0.000 2.490 9 V HA -0.243 3.874 4.120 -0.005 0.000 0.250 9 V C 2.150 178.305 176.094 0.102 0.000 1.061 9 V CA 1.451 63.902 62.300 0.251 0.000 1.064 9 V CB -0.008 31.960 31.823 0.242 0.000 0.670 9 V HN 0.243 nan 8.190 nan 0.000 0.461 10 V N -0.007 119.879 119.914 -0.047 0.000 2.500 10 V HA -0.142 3.975 4.120 -0.005 0.000 0.243 10 V C 2.352 178.262 176.094 -0.306 0.000 1.039 10 V CA 1.755 63.872 62.300 -0.305 0.000 1.053 10 V CB -0.293 31.319 31.823 -0.352 0.000 0.695 10 V HN 0.697 nan 8.190 nan 0.000 0.463 11 D N -0.013 120.296 120.400 -0.151 0.000 2.116 11 D HA -0.282 4.355 4.640 -0.005 0.000 0.193 11 D C 2.120 178.385 176.300 -0.059 0.000 0.998 11 D CA 1.870 55.795 54.000 -0.123 0.000 0.836 11 D CB -0.065 40.671 40.800 -0.106 0.000 0.951 11 D HN 0.404 nan 8.370 nan 0.000 0.449 12 F N 1.332 121.210 119.950 -0.119 0.000 2.098 12 F HA -0.041 4.483 4.527 -0.005 0.000 0.294 12 F C 2.420 178.255 175.800 0.058 0.000 1.107 12 F CA 0.839 58.804 58.000 -0.058 0.000 1.234 12 F CB -0.534 38.376 39.000 -0.150 0.000 1.002 12 F HN -0.106 nan 8.300 nan 0.000 0.472 13 L N -0.184 121.182 121.223 0.238 0.000 1.991 13 L HA -0.369 3.968 4.340 -0.005 0.000 0.221 13 L C 2.585 179.442 176.870 -0.021 0.000 1.079 13 L CA 1.988 56.882 54.840 0.091 0.000 0.778 13 L CB -1.262 40.843 42.059 0.076 0.000 0.893 13 L HN 0.148 nan 8.230 nan 0.000 0.437 14 S N -1.409 114.224 115.700 -0.112 0.000 2.383 14 S HA -0.265 4.202 4.470 -0.005 0.000 0.229 14 S C 1.777 176.338 174.600 -0.065 0.000 1.030 14 S CA 1.671 59.857 58.200 -0.023 0.000 1.002 14 S CB -0.460 62.661 63.200 -0.131 0.000 0.829 14 S HN 0.508 nan 8.310 nan 0.000 0.467 15 Y N 1.892 122.036 120.300 -0.259 0.000 2.395 15 Y HA 0.092 4.638 4.550 -0.006 0.000 0.293 15 Y C 1.976 177.704 175.900 -0.286 0.000 1.123 15 Y CA 1.331 59.248 58.100 -0.306 0.000 1.227 15 Y CB -0.021 38.221 38.460 -0.363 0.000 1.012 15 Y HN 0.008 nan 8.280 nan 0.000 0.552 16 K N 0.172 120.337 120.400 -0.391 0.000 2.352 16 K HA 0.157 4.474 4.320 -0.005 0.000 0.194 16 K C 1.627 178.139 176.600 -0.146 0.000 1.038 16 K CA 0.585 56.643 56.287 -0.382 0.000 1.023 16 K CB -0.233 32.073 32.500 -0.323 0.000 0.840 16 K HN 0.437 nan 8.250 nan 0.000 0.519 17 L N 0.063 121.266 121.223 -0.033 0.000 1.994 17 L HA -0.166 4.171 4.340 -0.005 0.000 0.208 17 L C 2.337 179.346 176.870 0.232 0.000 1.071 17 L CA 1.789 56.713 54.840 0.140 0.000 0.745 17 L CB -0.617 41.589 42.059 0.245 0.000 0.892 17 L HN 0.290 nan 8.230 nan 0.000 0.431 18 S N -0.952 114.830 115.700 0.135 0.000 2.382 18 S HA -0.269 4.198 4.470 -0.005 0.000 0.228 18 S C 1.959 176.565 174.600 0.010 0.000 1.027 18 S CA 1.673 59.972 58.200 0.165 0.000 0.991 18 S CB -0.165 62.931 63.200 -0.173 0.000 0.823 18 S HN 0.493 nan 8.310 nan 0.000 0.469 19 Q N 0.277 119.985 119.800 -0.154 0.000 2.083 19 Q HA -0.012 4.325 4.340 -0.005 0.000 0.198 19 Q C 1.244 177.209 176.000 -0.058 0.000 0.969 19 Q CA 0.929 56.619 55.803 -0.188 0.000 0.838 19 Q CB -0.140 28.355 28.738 -0.404 0.000 0.900 19 Q HN 0.378 nan 8.270 nan 0.000 0.436 20 K N 0.081 120.496 120.400 0.024 0.000 2.551 20 K HA 0.048 4.365 4.320 -0.005 0.000 0.192 20 K C 0.616 177.213 176.600 -0.004 0.000 1.027 20 K CA 0.754 57.101 56.287 0.100 0.000 1.059 20 K CB 0.027 32.690 32.500 0.271 0.000 0.831 20 K HN 0.481 nan 8.250 nan 0.000 0.508 21 G N 1.487 110.291 108.800 0.007 0.000 2.246 21 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.273 21 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.273 21 G C -0.336 174.436 174.900 -0.214 0.000 1.055 21 G CA 0.269 45.316 45.100 -0.088 0.000 0.851 21 G HN 0.349 nan 8.290 nan 0.000 0.500 22 Y N -0.169 120.164 120.300 0.056 0.000 2.732 22 Y HA 0.751 5.298 4.550 -0.005 0.000 0.327 22 Y C 1.040 176.960 175.900 0.034 0.000 1.162 22 Y CA -0.436 57.672 58.100 0.014 0.000 1.238 22 Y CB 0.988 39.453 38.460 0.007 0.000 1.443 22 Y HN 0.432 nan 8.280 nan 0.000 0.584 23 S N -0.555 115.210 115.700 0.109 0.000 2.651 23 S HA 0.268 4.735 4.470 -0.005 0.000 0.291 23 S C -0.749 173.830 174.600 -0.036 0.000 1.141 23 S CA -0.808 57.207 58.200 -0.310 0.000 1.027 23 S CB 0.497 63.377 63.200 -0.534 0.000 1.043 23 S HN 0.811 nan 8.310 nan 0.000 0.530 24 W N 0.540 121.904 121.300 0.106 0.000 2.991 24 W HA 0.508 5.164 4.660 -0.006 0.000 0.391 24 W C 1.089 177.724 176.519 0.194 0.000 1.054 24 W CA -0.491 56.970 57.345 0.193 0.000 1.856 24 W CB -0.829 28.736 29.460 0.174 0.000 1.132 24 W HN 0.526 nan 8.180 nan 0.000 0.601 25 S N 1.316 116.916 115.700 -0.167 0.000 2.383 25 S HA -0.268 4.199 4.470 -0.005 0.000 0.229 25 S C 1.451 175.988 174.600 -0.105 0.000 1.030 25 S CA 1.700 59.817 58.200 -0.138 0.000 1.002 25 S CB -0.305 62.757 63.200 -0.230 0.000 0.829 25 S HN 0.338 nan 8.310 nan 0.000 0.467 26 Q N 0.329 119.964 119.800 -0.275 0.000 2.633 26 Q HA 0.077 4.414 4.340 -0.005 0.000 0.214 26 Q C -0.493 175.116 176.000 -0.651 0.000 0.951 26 Q CA 0.671 56.183 55.803 -0.485 0.000 1.017 26 Q CB -0.683 27.661 28.738 -0.656 0.000 1.014 26 Q HN 0.441 nan 8.270 nan 0.000 0.591 83 M N 0.530 120.123 119.600 -0.011 0.000 2.630 83 M HA 0.212 4.689 4.480 -0.005 0.000 0.254 83 M C 1.153 177.409 176.300 -0.073 0.000 1.092 83 M CA 2.046 57.317 55.300 -0.048 0.000 1.087 83 M CB 0.273 32.839 32.600 -0.057 0.000 1.453 83 M HN 0.261 nan 8.290 nan 0.000 0.509 84 A N -0.158 122.631 122.820 -0.053 0.000 2.132 84 A HA 0.447 4.764 4.320 -0.005 0.000 0.213 84 A C 2.210 179.753 177.584 -0.068 0.000 1.154 84 A CA 0.821 52.818 52.037 -0.066 0.000 0.753 84 A CB -0.632 18.337 19.000 -0.051 0.000 0.826 84 A HN 0.629 nan 8.150 nan 0.000 0.469 85 A N -0.013 122.779 122.820 -0.046 0.000 1.854 85 A HA 0.074 4.391 4.320 -0.005 0.000 0.214 85 A C 2.128 179.696 177.584 -0.027 0.000 1.192 85 A CA 1.588 53.605 52.037 -0.033 0.000 0.611 85 A CB -1.005 17.989 19.000 -0.010 0.000 0.832 85 A HN 0.411 nan 8.150 nan 0.000 0.442 86 V N 0.370 120.275 119.914 -0.014 0.000 2.231 86 V HA -0.363 3.754 4.120 -0.005 0.000 0.250 86 V C 2.427 178.456 176.094 -0.108 0.000 1.058 86 V CA 2.612 64.906 62.300 -0.010 0.000 1.022 86 V CB -1.010 30.729 31.823 -0.141 0.000 0.640 86 V HN 0.513 nan 8.190 nan 0.000 0.445 87 K N -0.431 119.865 120.400 -0.173 0.000 2.127 87 K HA -0.243 4.074 4.320 -0.005 0.000 0.208 87 K C 2.365 178.847 176.600 -0.197 0.000 1.047 87 K CA 1.811 57.977 56.287 -0.202 0.000 0.927 87 K CB -0.264 32.130 32.500 -0.176 0.000 0.716 87 K HN 0.524 nan 8.250 nan 0.000 0.450 88 Q N -0.971 118.738 119.800 -0.153 0.000 2.212 88 Q HA 0.036 4.373 4.340 -0.005 0.000 0.199 88 Q C 1.919 177.851 176.000 -0.114 0.000 0.950 88 Q CA 0.924 56.625 55.803 -0.171 0.000 0.863 88 Q CB 0.131 28.794 28.738 -0.125 0.000 0.944 88 Q HN 0.350 nan 8.270 nan 0.000 0.465 89 A N 0.568 123.366 122.820 -0.038 0.000 1.969 89 A HA -0.136 4.181 4.320 -0.005 0.000 0.218 89 A C 1.852 179.485 177.584 0.082 0.000 1.169 89 A CA 0.894 52.930 52.037 -0.002 0.000 0.635 89 A CB -0.287 18.685 19.000 -0.046 0.000 0.810 89 A HN 0.384 nan 8.150 nan 0.000 0.445 90 L N -0.856 120.454 121.223 0.146 0.000 2.249 90 L HA 0.151 4.488 4.340 -0.005 0.000 0.207 90 L C 2.235 179.134 176.870 0.049 0.000 1.090 90 L CA 1.205 56.098 54.840 0.087 0.000 0.802 90 L CB -0.494 41.450 42.059 -0.193 0.000 0.947 90 L HN 0.284 nan 8.230 nan 0.000 0.453 91 R N 0.403 120.827 120.500 -0.126 0.000 2.112 91 R HA -0.247 4.090 4.340 -0.005 0.000 0.242 91 R C 2.002 178.258 176.300 -0.074 0.000 1.137 91 R CA 2.314 58.177 56.100 -0.395 0.000 0.944 91 R CB -0.461 29.186 30.300 -1.087 0.000 0.857 91 R HN 0.691 nan 8.270 nan 0.000 0.435 92 E N -0.227 119.960 120.200 -0.022 0.000 2.442 92 E HA 0.073 4.420 4.350 -0.005 0.000 0.195 92 E C 1.760 178.455 176.600 0.158 0.000 1.030 92 E CA 0.603 57.052 56.400 0.082 0.000 0.869 92 E CB 0.088 29.816 29.700 0.047 0.000 0.857 92 E HN 0.312 nan 8.360 nan 0.000 0.505 93 A N 1.957 124.870 122.820 0.154 0.000 1.877 93 A HA -0.059 4.258 4.320 -0.005 0.000 0.216 93 A C 2.400 180.145 177.584 0.268 0.000 1.186 93 A CA 1.855 54.006 52.037 0.190 0.000 0.620 93 A CB -1.244 17.784 19.000 0.048 0.000 0.822 93 A HN 0.409 nan 8.150 nan 0.000 0.443 94 G N -0.744 108.246 108.800 0.316 0.000 2.425 94 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.213 94 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.213 94 G C 1.146 176.319 174.900 0.455 0.000 1.201 94 G CA 1.060 46.423 45.100 0.437 0.000 0.799 94 G HN 0.379 nan 8.290 nan 0.000 0.534 95 D N 0.425 121.055 120.400 0.383 0.000 2.263 95 D HA -0.187 4.450 4.640 -0.005 0.000 0.193 95 D C 2.274 178.719 176.300 0.242 0.000 1.013 95 D CA 1.667 55.843 54.000 0.293 0.000 0.892 95 D CB -0.093 40.862 40.800 0.257 0.000 0.909 95 D HN 0.521 nan 8.370 nan 0.000 0.449 96 E N -0.412 119.941 120.200 0.255 0.000 2.016 96 E HA -0.137 4.210 4.350 -0.005 0.000 0.190 96 E C 2.030 178.802 176.600 0.287 0.000 0.985 96 E CA 0.778 57.322 56.400 0.239 0.000 0.802 96 E CB -0.936 28.904 29.700 0.234 0.000 0.762 96 E HN 0.307 nan 8.360 nan 0.000 0.448 97 F N 1.546 121.611 119.950 0.192 0.000 2.135 97 F HA -0.298 4.223 4.527 -0.009 0.000 0.300 97 F C 1.620 177.537 175.800 0.195 0.000 1.074 97 F CA 2.552 60.657 58.000 0.176 0.000 1.262 97 F CB 0.004 39.082 39.000 0.130 0.000 1.013 97 F HN 0.222 nan 8.300 nan 0.000 0.489 98 E N -0.142 120.209 120.200 0.251 0.000 2.340 98 E HA 0.025 4.372 4.350 -0.005 0.000 0.194 98 E C 2.011 178.647 176.600 0.061 0.000 0.996 98 E CA 0.482 56.932 56.400 0.084 0.000 0.869 98 E CB -0.296 29.541 29.700 0.230 0.000 0.835 98 E HN 0.418 nan 8.360 nan 0.000 0.493 99 L N 0.999 122.283 121.223 0.101 0.000 2.465 99 L HA 0.034 4.371 4.340 -0.005 0.000 0.224 99 L C 2.505 179.407 176.870 0.052 0.000 1.145 99 L CA 0.879 55.765 54.840 0.077 0.000 0.834 99 L CB -0.328 41.785 42.059 0.091 0.000 0.944 99 L HN 0.168 nan 8.230 nan 0.000 0.451 100 R N -0.860 119.670 120.500 0.049 0.000 2.040 100 R HA -0.035 4.301 4.340 -0.005 0.000 0.209 100 R C 2.314 178.607 176.300 -0.011 0.000 1.281 100 R CA 0.168 56.290 56.100 0.037 0.000 1.064 100 R CB -0.525 29.834 30.300 0.099 0.000 0.950 100 R HN -0.047 nan 8.270 nan 0.000 0.462 101 Y N 0.638 120.755 120.300 -0.304 0.000 2.036 101 Y HA -0.150 4.394 4.550 -0.010 0.000 0.273 101 Y C 0.947 176.709 175.900 -0.230 0.000 1.135 101 Y CA 2.529 60.411 58.100 -0.363 0.000 1.106 101 Y CB 0.233 38.210 38.460 -0.805 0.000 0.976 101 Y HN 0.237 nan 8.280 nan 0.000 0.483 102 R N -1.025 119.462 120.500 -0.021 0.000 3.686 102 R HA -0.178 4.159 4.340 -0.005 0.000 0.474 102 R C -0.201 176.137 176.300 0.064 0.000 0.959 102 R CA 0.718 56.829 56.100 0.018 0.000 1.229 102 R CB -1.857 28.440 30.300 -0.006 0.000 1.907 102 R HN 0.351 nan 8.270 nan 0.000 0.511 103 R N 0.698 121.267 120.500 0.115 0.000 2.278 103 R HA 0.686 5.023 4.340 -0.005 0.000 0.322 103 R C -0.872 175.564 176.300 0.225 0.000 1.058 103 R CA 0.194 56.403 56.100 0.183 0.000 0.991 103 R CB 1.454 31.937 30.300 0.306 0.000 1.140 103 R HN 0.189 nan 8.270 nan 0.000 0.518 104 A N 2.549 125.479 122.820 0.184 0.000 2.485 104 A HA 0.642 4.959 4.320 -0.005 0.000 0.285 104 A C -0.352 177.339 177.584 0.179 0.000 1.045 104 A CA -0.277 51.889 52.037 0.215 0.000 0.792 104 A CB 1.602 20.723 19.000 0.202 0.000 1.307 104 A HN 0.788 nan 8.150 nan 0.000 0.406 105 A N 1.092 124.043 122.820 0.220 0.000 2.456 105 A HA 0.534 4.851 4.320 -0.005 0.000 0.237 105 A C 1.181 178.908 177.584 0.238 0.000 1.217 105 A CA 1.402 53.633 52.037 0.324 0.000 0.962 105 A CB 0.030 19.362 19.000 0.554 0.000 1.079 105 A HN 1.932 nan 8.150 nan 0.000 0.536 106 S N -1.951 113.858 115.700 0.181 0.000 2.571 106 S HA -0.033 4.434 4.470 -0.005 0.000 0.205 106 S C 0.774 175.449 174.600 0.125 0.000 0.865 106 S CA 0.557 58.853 58.200 0.159 0.000 1.315 106 S CB -0.538 62.742 63.200 0.134 0.000 0.952 106 S HN 0.179 nan 8.310 nan 0.000 0.363 107 D N 1.130 121.590 120.400 0.101 0.000 2.378 107 D HA 0.189 4.826 4.640 -0.005 0.000 0.227 107 D C 1.142 177.496 176.300 0.090 0.000 1.012 107 D CA 0.392 54.440 54.000 0.079 0.000 0.905 107 D CB -0.118 40.710 40.800 0.047 0.000 0.895 107 D HN 0.358 nan 8.370 nan 0.000 0.532 108 L N -0.102 121.205 121.223 0.140 0.000 2.327 108 L HA 0.028 4.365 4.340 -0.005 0.000 0.192 108 L C 2.795 179.876 176.870 0.353 0.000 1.158 108 L CA 1.502 56.477 54.840 0.225 0.000 0.813 108 L CB -1.170 41.000 42.059 0.186 0.000 1.021 108 L HN 0.050 nan 8.230 nan 0.000 0.481 109 T N -3.163 111.604 114.554 0.355 0.000 2.685 109 T HA -0.300 4.047 4.350 -0.005 0.000 0.268 109 T C 2.093 176.887 174.700 0.156 0.000 1.034 109 T CA 1.898 64.100 62.100 0.171 0.000 1.149 109 T CB -0.975 67.953 68.868 0.099 0.000 0.860 109 T HN 0.273 nan 8.240 nan 0.000 0.449 110 S N 0.781 116.571 115.700 0.151 0.000 2.368 110 S HA -0.180 4.287 4.470 -0.005 0.000 0.225 110 S C 2.282 176.991 174.600 0.181 0.000 1.030 110 S CA 1.233 59.518 58.200 0.142 0.000 0.999 110 S CB -0.607 62.652 63.200 0.098 0.000 0.844 110 S HN 0.582 nan 8.310 nan 0.000 0.459 111 Q N -0.498 119.403 119.800 0.169 0.000 2.472 111 Q HA 0.060 4.397 4.340 -0.005 0.000 0.208 111 Q C 1.416 177.552 176.000 0.226 0.000 0.958 111 Q CA 0.500 56.406 55.803 0.170 0.000 0.932 111 Q CB 0.094 28.894 28.738 0.103 0.000 1.007 111 Q HN 0.503 nan 8.270 nan 0.000 0.508 112 L N -0.053 121.307 121.223 0.228 0.000 2.537 112 L HA 0.005 4.342 4.340 -0.005 0.000 0.224 112 L C 0.389 177.252 176.870 -0.012 0.000 1.065 112 L CA 0.706 55.631 54.840 0.140 0.000 0.860 112 L CB -0.112 42.065 42.059 0.197 0.000 1.086 112 L HN 0.343 nan 8.230 nan 0.000 0.482 113 H N 0.267 119.394 119.070 0.096 0.000 2.092 113 H HA -0.267 4.285 4.556 -0.007 0.000 0.328 113 H C 0.393 175.775 175.328 0.089 0.000 0.925 113 H CA 0.556 56.650 56.048 0.076 0.000 1.084 113 H CB -2.417 27.381 29.762 0.061 0.000 1.580 113 H HN 0.440 nan 8.280 nan 0.000 0.346 114 I N 2.319 122.882 120.570 -0.011 0.000 2.919 114 I HA -0.072 4.095 4.170 -0.005 0.000 0.299 114 I C 0.898 177.030 176.117 0.025 0.000 1.221 114 I CA 1.408 62.718 61.300 0.016 0.000 1.424 114 I CB 0.352 38.394 38.000 0.071 0.000 1.358 114 I HN 0.726 nan 8.210 nan 0.000 0.551 115 T N 4.267 118.838 114.554 0.028 0.000 2.910 115 T HA 0.580 4.927 4.350 -0.005 0.000 0.287 115 T C -2.116 172.612 174.700 0.046 0.000 1.050 115 T CA -1.477 60.647 62.100 0.040 0.000 1.011 115 T CB 1.583 70.484 68.868 0.055 0.000 1.195 115 T HN 0.311 nan 8.240 nan 0.000 0.540 116 P HA 0.157 nan 4.420 nan 0.000 0.231 116 P C 1.742 179.081 177.300 0.065 0.000 1.168 116 P CA 0.481 63.601 63.100 0.032 0.000 0.779 116 P CB -0.482 31.220 31.700 0.003 0.000 0.844 117 G N -0.083 108.754 108.800 0.062 0.000 2.499 117 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.221 117 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.221 117 G C 0.510 175.472 174.900 0.103 0.000 1.109 117 G CA 0.695 45.838 45.100 0.072 0.000 0.749 117 G HN 0.242 nan 8.290 nan 0.000 0.568 118 T N 1.583 116.224 114.554 0.144 0.000 2.814 118 T HA 0.533 4.880 4.350 -0.005 0.000 0.297 118 T C 0.559 175.453 174.700 0.323 0.000 0.956 118 T CA -0.010 62.213 62.100 0.205 0.000 1.123 118 T CB 1.468 70.485 68.868 0.248 0.000 0.902 118 T HN 0.380 nan 8.240 nan 0.000 0.528 119 A N 2.836 125.742 122.820 0.144 0.000 2.351 119 A HA 0.369 4.686 4.320 -0.005 0.000 0.257 119 A C 1.011 178.449 177.584 -0.242 0.000 1.087 119 A CA -0.598 51.480 52.037 0.069 0.000 0.798 119 A CB -0.012 19.004 19.000 0.026 0.000 1.033 119 A HN 0.967 nan 8.150 nan 0.000 0.488 120 Y N 0.433 120.456 120.300 -0.463 0.000 2.165 120 Y HA -0.272 4.277 4.550 -0.002 0.000 0.286 120 Y C 2.356 177.980 175.900 -0.459 0.000 1.155 120 Y CA 2.668 60.188 58.100 -0.967 0.000 1.164 120 Y CB -0.193 37.909 38.460 -0.596 0.000 0.978 120 Y HN 0.796 nan 8.280 nan 0.000 0.513 121 Q N -0.161 119.513 119.800 -0.210 0.000 2.065 121 Q HA -0.284 4.053 4.340 -0.005 0.000 0.213 121 Q C 2.289 178.131 176.000 -0.264 0.000 1.012 121 Q CA 3.107 58.792 55.803 -0.196 0.000 0.876 121 Q CB -0.406 28.296 28.738 -0.060 0.000 0.954 121 Q HN 0.641 nan 8.270 nan 0.000 0.413 122 S N -0.117 115.457 115.700 -0.209 0.000 2.425 122 S HA -0.067 4.400 4.470 -0.005 0.000 0.225 122 S C 1.521 176.049 174.600 -0.119 0.000 1.024 122 S CA 0.586 58.712 58.200 -0.122 0.000 0.951 122 S CB -0.499 62.662 63.200 -0.066 0.000 0.796 122 S HN 0.434 nan 8.310 nan 0.000 0.498 123 F N 3.092 122.800 119.950 -0.403 0.000 2.065 123 F HA -0.181 4.345 4.527 -0.000 0.000 0.298 123 F C 2.459 178.112 175.800 -0.245 0.000 1.112 123 F CA 2.107 59.926 58.000 -0.302 0.000 1.212 123 F CB -0.476 38.178 39.000 -0.577 0.000 0.975 123 F HN 0.222 nan 8.300 nan 0.000 0.476 124 E N -0.071 119.887 120.200 -0.402 0.000 2.097 124 E HA -0.317 4.030 4.350 -0.005 0.000 0.196 124 E C 2.165 178.640 176.600 -0.209 0.000 1.000 124 E CA 1.946 58.122 56.400 -0.374 0.000 0.804 124 E CB -0.327 29.026 29.700 -0.578 0.000 0.740 124 E HN 0.677 nan 8.360 nan 0.000 0.454 125 Q N -0.219 119.469 119.800 -0.187 0.000 2.167 125 Q HA -0.113 4.224 4.340 -0.005 0.000 0.202 125 Q C 2.347 178.261 176.000 -0.143 0.000 0.970 125 Q CA 1.296 57.023 55.803 -0.127 0.000 0.855 125 Q CB 0.188 28.871 28.738 -0.092 0.000 0.911 125 Q HN 0.242 nan 8.270 nan 0.000 0.438 126 V N 0.215 120.027 119.914 -0.170 0.000 2.307 126 V HA -0.205 3.912 4.120 -0.005 0.000 0.245 126 V C 2.265 178.170 176.094 -0.315 0.000 1.045 126 V CA 1.333 63.535 62.300 -0.162 0.000 1.024 126 V CB -0.382 31.407 31.823 -0.057 0.000 0.651 126 V HN 0.161 nan 8.190 nan 0.000 0.449 127 V N 0.721 120.347 119.914 -0.481 0.000 2.392 127 V HA -0.265 3.852 4.120 -0.005 0.000 0.249 127 V C 2.307 178.231 176.094 -0.284 0.000 1.059 127 V CA 2.040 63.980 62.300 -0.600 0.000 1.051 127 V CB -1.051 30.199 31.823 -0.956 0.000 0.658 127 V HN 0.554 nan 8.190 nan 0.000 0.455 128 N N 0.305 118.942 118.700 -0.105 0.000 2.192 128 N HA -0.199 4.538 4.740 -0.005 0.000 0.188 128 N C 1.792 177.253 175.510 -0.083 0.000 1.013 128 N CA 1.392 54.453 53.050 0.020 0.000 0.863 128 N CB -0.335 38.123 38.487 -0.048 0.000 0.990 128 N HN 0.610 nan 8.380 nan 0.000 0.430 129 E N -0.140 119.950 120.200 -0.183 0.000 2.147 129 E HA -0.187 4.160 4.350 -0.005 0.000 0.199 129 E C 1.500 177.907 176.600 -0.322 0.000 1.005 129 E CA 0.661 56.933 56.400 -0.213 0.000 0.810 129 E CB -0.037 29.549 29.700 -0.189 0.000 0.736 129 E HN 0.150 nan 8.360 nan 0.000 0.460 130 L N -0.351 120.546 121.223 -0.543 0.000 2.042 130 L HA -0.162 4.175 4.340 -0.005 0.000 0.210 130 L C 1.280 177.563 176.870 -0.979 0.000 1.076 130 L CA 1.629 55.942 54.840 -0.878 0.000 0.749 130 L CB -0.592 40.652 42.059 -1.358 0.000 0.893 130 L HN 0.113 nan 8.230 nan 0.000 0.432 131 F N -0.560 119.250 119.950 -0.233 0.000 2.987 131 F HA 0.267 4.795 4.527 0.002 0.000 0.302 131 F C 1.297 176.977 175.800 -0.201 0.000 1.221 131 F CA -0.562 57.297 58.000 -0.234 0.000 1.307 131 F CB -0.659 38.177 39.000 -0.274 0.000 1.108 131 F HN 0.034 nan 8.300 nan 0.000 0.521 132 R N -0.993 119.457 120.500 -0.083 0.000 3.081 132 R HA 0.237 4.574 4.340 -0.005 0.000 0.280 132 R C -0.849 175.411 176.300 -0.067 0.000 1.372 132 R CA 0.133 56.191 56.100 -0.070 0.000 1.242 132 R CB -0.484 29.765 30.300 -0.084 0.000 1.316 132 R HN 0.058 nan 8.270 nan 0.000 0.585 133 D N 0.215 120.577 120.400 -0.063 0.000 2.783 133 D HA 0.183 4.820 4.640 -0.005 0.000 0.306 133 D C -0.120 176.143 176.300 -0.061 0.000 1.633 133 D CA 0.570 54.537 54.000 -0.054 0.000 0.796 133 D CB 1.108 41.880 40.800 -0.047 0.000 1.230 133 D HN 0.453 nan 8.370 nan 0.000 0.441 134 G N 0.244 109.008 108.800 -0.061 0.000 2.690 134 G HA2 -0.131 3.826 3.960 -0.005 0.000 0.686 134 G HA3 -0.131 3.826 3.960 -0.005 0.000 0.686 134 G C -0.167 174.626 174.900 -0.179 0.000 1.277 134 G CA -0.730 44.297 45.100 -0.120 0.000 0.799 134 G HN 0.138 nan 8.290 nan 0.000 0.613 135 V N 2.385 122.042 119.914 -0.428 0.000 2.901 135 V HA 0.433 4.550 4.120 -0.005 0.000 0.307 135 V C 1.005 176.305 176.094 -1.323 0.000 1.084 135 V CA 0.830 62.633 62.300 -0.828 0.000 1.184 135 V CB 0.716 31.668 31.823 -1.452 0.000 0.941 135 V HN 1.257 nan 8.190 nan 0.000 0.493 136 N N 1.074 119.096 118.700 -1.129 0.000 3.106 136 N HA 0.213 4.950 4.740 -0.005 0.000 0.253 136 N C -0.008 175.197 175.510 -0.508 0.000 1.506 136 N CA -0.943 51.507 53.050 -0.999 0.000 0.876 136 N CB 1.019 39.371 38.487 -0.225 0.000 1.452 136 N HN 0.423 nan 8.380 nan 0.000 0.542 137 W N -0.028 121.372 121.300 0.166 0.000 2.381 137 W HA 0.106 4.763 4.660 -0.005 0.000 0.301 137 W C 2.402 179.085 176.519 0.273 0.000 1.205 137 W CA 1.070 58.634 57.345 0.366 0.000 1.285 137 W CB -0.379 29.488 29.460 0.678 0.000 1.133 137 W HN 0.819 nan 8.180 nan 0.000 0.521 138 G N 0.290 109.394 108.800 0.507 0.000 2.408 138 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.217 138 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.217 138 G C 1.505 176.435 174.900 0.051 0.000 1.150 138 G CA 0.617 45.906 45.100 0.314 0.000 0.776 138 G HN 0.170 nan 8.290 nan 0.000 0.542 139 R N -0.205 120.298 120.500 0.004 0.000 2.075 139 R HA 0.092 4.429 4.340 -0.005 0.000 0.232 139 R C 2.535 178.858 176.300 0.037 0.000 1.126 139 R CA 0.829 56.858 56.100 -0.120 0.000 0.963 139 R CB -0.445 29.735 30.300 -0.201 0.000 0.858 139 R HN 0.341 nan 8.270 nan 0.000 0.435 140 I N 0.471 121.147 120.570 0.177 0.000 2.143 140 I HA -0.355 3.812 4.170 -0.005 0.000 0.245 140 I C 2.250 178.570 176.117 0.338 0.000 1.068 140 I CA 1.511 62.981 61.300 0.283 0.000 1.326 140 I CB -0.271 37.904 38.000 0.292 0.000 1.028 140 I HN -0.004 nan 8.210 nan 0.000 0.412 141 V N 0.463 120.473 119.914 0.160 0.000 2.515 141 V HA -0.237 3.880 4.120 -0.005 0.000 0.250 141 V C 2.484 178.447 176.094 -0.218 0.000 1.058 141 V CA 1.847 64.161 62.300 0.023 0.000 1.064 141 V CB -0.761 31.011 31.823 -0.085 0.000 0.675 141 V HN 0.520 nan 8.190 nan 0.000 0.461 142 A N -0.569 121.983 122.820 -0.446 0.000 2.016 142 A HA -0.132 4.185 4.320 -0.005 0.000 0.217 142 A C 2.028 179.508 177.584 -0.174 0.000 1.162 142 A CA 1.251 52.870 52.037 -0.696 0.000 0.662 142 A CB -0.594 17.956 19.000 -0.750 0.000 0.812 142 A HN 0.531 nan 8.150 nan 0.000 0.450 143 F N 0.155 119.961 119.950 -0.240 0.000 2.091 143 F HA -0.199 4.323 4.527 -0.008 0.000 0.299 143 F C 1.717 177.474 175.800 -0.071 0.000 1.103 143 F CA 1.750 59.634 58.000 -0.194 0.000 1.228 143 F CB -0.545 38.378 39.000 -0.128 0.000 0.984 143 F HN 0.209 nan 8.300 nan 0.000 0.477 144 F N -0.319 119.412 119.950 -0.365 0.000 2.234 144 F HA -0.049 4.474 4.527 -0.005 0.000 0.296 144 F C 2.970 178.637 175.800 -0.222 0.000 1.089 144 F CA 1.326 58.945 58.000 -0.635 0.000 1.343 144 F CB -1.167 37.143 39.000 -1.150 0.000 1.040 144 F HN 0.050 nan 8.300 nan 0.000 0.498 145 S N 0.172 115.959 115.700 0.145 0.000 2.383 145 S HA -0.290 4.177 4.470 -0.005 0.000 0.229 145 S C 2.090 176.898 174.600 0.346 0.000 1.030 145 S CA 1.513 59.929 58.200 0.360 0.000 1.002 145 S CB -0.740 62.611 63.200 0.252 0.000 0.829 145 S HN 0.416 nan 8.310 nan 0.000 0.467 146 F N 1.887 121.875 119.950 0.063 0.000 2.171 146 F HA 0.101 4.627 4.527 -0.002 0.000 0.300 146 F C 2.159 177.986 175.800 0.045 0.000 1.090 146 F CA 1.523 59.554 58.000 0.052 0.000 1.293 146 F CB -0.957 38.036 39.000 -0.011 0.000 1.013 146 F HN 0.258 nan 8.300 nan 0.000 0.486 147 G N 0.011 108.829 108.800 0.031 0.000 2.433 147 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.216 147 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.216 147 G C 1.959 176.854 174.900 -0.008 0.000 1.186 147 G CA 0.730 45.785 45.100 -0.075 0.000 0.779 147 G HN 0.633 nan 8.290 nan 0.000 0.543 148 G N 1.375 110.288 108.800 0.188 0.000 2.679 148 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.222 148 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.222 148 G C 2.053 176.976 174.900 0.038 0.000 1.164 148 G CA 2.089 47.304 45.100 0.192 0.000 0.769 148 G HN 0.811 nan 8.290 nan 0.000 0.610 149 A N -0.087 122.737 122.820 0.006 0.000 1.873 149 A HA 0.161 4.478 4.320 -0.005 0.000 0.215 149 A C 2.405 179.910 177.584 -0.132 0.000 1.186 149 A CA 1.640 53.655 52.037 -0.037 0.000 0.616 149 A CB -0.458 18.546 19.000 0.006 0.000 0.823 149 A HN 0.311 nan 8.150 nan 0.000 0.442 150 L N -0.022 121.045 121.223 -0.259 0.000 1.963 150 L HA -0.281 4.056 4.340 -0.005 0.000 0.220 150 L C 2.781 179.555 176.870 -0.160 0.000 1.076 150 L CA 1.929 56.631 54.840 -0.229 0.000 0.772 150 L CB -1.388 40.507 42.059 -0.273 0.000 0.892 150 L HN 0.550 nan 8.230 nan 0.000 0.435 151 C N -1.565 117.649 119.300 -0.142 0.000 2.326 151 C HA -0.288 4.169 4.460 -0.005 0.000 0.269 151 C C 2.786 177.645 174.990 -0.218 0.000 1.140 151 C CA 1.311 60.245 59.018 -0.141 0.000 1.798 151 C CB -1.097 26.599 27.740 -0.073 0.000 2.053 151 C HN 0.479 nan 8.230 nan 0.000 0.438 152 V N 0.302 120.066 119.914 -0.250 0.000 2.261 152 V HA -0.236 3.881 4.120 -0.005 0.000 0.246 152 V C 2.312 178.255 176.094 -0.252 0.000 1.047 152 V CA 2.311 64.380 62.300 -0.384 0.000 1.015 152 V CB -0.804 30.871 31.823 -0.247 0.000 0.642 152 V HN 0.620 nan 8.190 nan 0.000 0.446 153 E N 0.347 120.463 120.200 -0.140 0.000 2.118 153 E HA -0.207 4.140 4.350 -0.005 0.000 0.195 153 E C 2.367 178.914 176.600 -0.089 0.000 0.992 153 E CA 1.675 58.026 56.400 -0.082 0.000 0.804 153 E CB -0.258 29.413 29.700 -0.049 0.000 0.741 153 E HN 0.582 nan 8.360 nan 0.000 0.458 154 S N 0.530 116.159 115.700 -0.119 0.000 2.370 154 S HA -0.149 4.317 4.470 -0.005 0.000 0.226 154 S C 2.246 176.779 174.600 -0.111 0.000 1.033 154 S CA 1.188 59.322 58.200 -0.110 0.000 1.011 154 S CB -0.240 62.877 63.200 -0.139 0.000 0.852 154 S HN 0.073 nan 8.310 nan 0.000 0.457 155 V N 2.489 122.301 119.914 -0.169 0.000 2.307 155 V HA -0.152 3.965 4.120 -0.005 0.000 0.245 155 V C 2.016 178.081 176.094 -0.049 0.000 1.045 155 V CA 1.780 63.993 62.300 -0.144 0.000 1.024 155 V CB -0.844 30.801 31.823 -0.296 0.000 0.651 155 V HN 0.325 nan 8.190 nan 0.000 0.449 156 D N 0.142 120.516 120.400 -0.043 0.000 2.190 156 D HA -0.166 4.471 4.640 -0.005 0.000 0.200 156 D C 2.142 178.454 176.300 0.019 0.000 0.992 156 D CA 1.133 55.156 54.000 0.039 0.000 0.854 156 D CB -0.248 40.581 40.800 0.047 0.000 0.936 156 D HN 0.399 nan 8.370 nan 0.000 0.462 157 K N 0.195 120.591 120.400 -0.007 0.000 2.365 157 K HA -0.052 4.265 4.320 -0.005 0.000 0.199 157 K C -0.056 176.542 176.600 -0.004 0.000 1.045 157 K CA 0.350 56.636 56.287 -0.001 0.000 0.962 157 K CB 0.368 32.863 32.500 -0.008 0.000 0.759 157 K HN -0.008 nan 8.250 nan 0.000 0.469 158 E N -0.581 119.613 120.200 -0.010 0.000 2.442 158 E HA -0.208 4.139 4.350 -0.005 0.000 0.256 158 E C -0.410 176.173 176.600 -0.028 0.000 1.095 158 E CA 0.599 56.991 56.400 -0.014 0.000 0.747 158 E CB -1.432 28.265 29.700 -0.005 0.000 1.310 158 E HN 0.181 nan 8.360 nan 0.000 0.396 159 M N 0.223 119.797 119.600 -0.044 0.000 2.963 159 M HA 0.125 4.602 4.480 -0.005 0.000 0.350 159 M C 1.334 177.582 176.300 -0.086 0.000 1.253 159 M CA 0.317 55.583 55.300 -0.057 0.000 0.856 159 M CB 0.422 32.989 32.600 -0.056 0.000 1.356 159 M HN 0.123 nan 8.290 nan 0.000 0.510 160 Q N -0.388 119.361 119.800 -0.084 0.000 2.369 160 Q HA -0.097 4.240 4.340 -0.005 0.000 0.206 160 Q C 1.742 177.659 176.000 -0.138 0.000 0.963 160 Q CA 1.537 57.274 55.803 -0.109 0.000 0.894 160 Q CB 0.241 28.925 28.738 -0.090 0.000 0.965 160 Q HN 0.658 nan 8.270 nan 0.000 0.475 161 V N -1.926 117.913 119.914 -0.125 0.000 2.427 161 V HA -0.225 3.892 4.120 -0.005 0.000 0.248 161 V C 1.989 177.981 176.094 -0.170 0.000 1.051 161 V CA 1.313 63.531 62.300 -0.136 0.000 1.048 161 V CB -0.765 30.997 31.823 -0.101 0.000 0.666 161 V HN 0.326 nan 8.190 nan 0.000 0.456 162 L N 0.806 121.927 121.223 -0.170 0.000 2.189 162 L HA -0.133 4.204 4.340 -0.005 0.000 0.214 162 L C 2.793 179.491 176.870 -0.287 0.000 1.097 162 L CA 2.088 56.790 54.840 -0.231 0.000 0.764 162 L CB -0.733 41.201 42.059 -0.208 0.000 0.900 162 L HN 0.562 nan 8.230 nan 0.000 0.436 163 V N -1.968 117.802 119.914 -0.241 0.000 3.141 163 V HA -0.114 4.003 4.120 -0.005 0.000 0.265 163 V C 2.120 178.086 176.094 -0.212 0.000 1.126 163 V CA 1.739 63.908 62.300 -0.219 0.000 1.141 163 V CB 0.002 31.732 31.823 -0.155 0.000 0.743 163 V HN 0.489 nan 8.190 nan 0.000 0.492 164 S N -0.577 114.958 115.700 -0.275 0.000 2.501 164 S HA 0.104 4.571 4.470 -0.005 0.000 0.220 164 S C 1.903 176.372 174.600 -0.218 0.000 0.997 164 S CA 0.597 58.666 58.200 -0.218 0.000 0.919 164 S CB -0.179 62.863 63.200 -0.264 0.000 0.778 164 S HN 0.665 nan 8.310 nan 0.000 0.523 165 R N 1.275 121.552 120.500 -0.373 0.000 2.055 165 R HA 0.153 4.490 4.340 -0.005 0.000 0.228 165 R C 2.090 177.831 176.300 -0.933 0.000 1.143 165 R CA 1.272 56.990 56.100 -0.636 0.000 0.945 165 R CB -0.445 29.428 30.300 -0.711 0.000 0.841 165 R HN 0.343 nan 8.270 nan 0.000 0.429 166 I N 0.965 121.033 120.570 -0.838 0.000 2.194 166 I HA -0.342 3.825 4.170 -0.005 0.000 0.246 166 I C 2.550 178.492 176.117 -0.291 0.000 1.093 166 I CA 1.459 62.359 61.300 -0.666 0.000 1.355 166 I CB -0.422 37.357 38.000 -0.368 0.000 1.046 166 I HN 0.311 nan 8.210 nan 0.000 0.413 167 A N -0.143 122.595 122.820 -0.136 0.000 1.903 167 A HA -0.293 4.024 4.320 -0.005 0.000 0.219 167 A C 2.481 180.092 177.584 0.046 0.000 1.191 167 A CA 2.740 54.806 52.037 0.048 0.000 0.638 167 A CB -0.888 18.252 19.000 0.233 0.000 0.823 167 A HN 0.434 nan 8.150 nan 0.000 0.451 168 S N -1.921 113.761 115.700 -0.032 0.000 2.362 168 S HA -0.094 4.373 4.470 -0.005 0.000 0.221 168 S C 1.600 176.328 174.600 0.214 0.000 1.032 168 S CA 0.858 59.101 58.200 0.072 0.000 0.973 168 S CB -0.458 62.764 63.200 0.037 0.000 0.849 168 S HN 0.744 nan 8.310 nan 0.000 0.465 169 W N 1.935 123.192 121.300 -0.071 0.000 2.290 169 W HA -0.147 4.510 4.660 -0.005 0.000 0.311 169 W C 2.226 178.915 176.519 0.283 0.000 1.238 169 W CA 0.744 58.075 57.345 -0.024 0.000 1.255 169 W CB -1.368 27.662 29.460 -0.716 0.000 1.145 169 W HN 0.343 nan 8.180 nan 0.000 0.506 170 M N -0.516 119.343 119.600 0.432 0.000 2.175 170 M HA -0.094 4.383 4.480 -0.005 0.000 0.264 170 M C 2.387 179.046 176.300 0.599 0.000 1.063 170 M CA 1.885 57.569 55.300 0.641 0.000 1.119 170 M CB -0.718 32.022 32.600 0.234 0.000 1.377 170 M HN -0.048 nan 8.290 nan 0.000 0.415 171 A N 0.333 123.371 122.820 0.363 0.000 1.849 171 A HA -0.219 4.098 4.320 -0.005 0.000 0.217 171 A C 2.167 179.907 177.584 0.259 0.000 1.202 171 A CA 2.616 54.822 52.037 0.282 0.000 0.629 171 A CB -1.475 17.639 19.000 0.191 0.000 0.834 171 A HN 0.483 nan 8.150 nan 0.000 0.447 172 T N -1.295 113.380 114.554 0.203 0.000 2.565 172 T HA -0.312 4.035 4.350 -0.005 0.000 0.265 172 T C 1.801 176.593 174.700 0.153 0.000 1.082 172 T CA 2.098 64.237 62.100 0.065 0.000 1.173 172 T CB -0.734 68.042 68.868 -0.153 0.000 0.864 172 T HN 0.497 nan 8.240 nan 0.000 0.425 173 Y N 1.638 122.133 120.300 0.325 0.000 2.114 173 Y HA -0.157 4.389 4.550 -0.006 0.000 0.282 173 Y C 2.304 178.202 175.900 -0.003 0.000 1.165 173 Y CA 1.092 59.365 58.100 0.288 0.000 1.148 173 Y CB -0.736 38.039 38.460 0.525 0.000 0.972 173 Y HN 0.076 nan 8.280 nan 0.000 0.504 174 L N 0.903 122.324 121.223 0.331 0.000 1.971 174 L HA -0.319 4.018 4.340 -0.005 0.000 0.215 174 L C 1.739 178.634 176.870 0.042 0.000 1.072 174 L CA 2.541 57.468 54.840 0.145 0.000 0.758 174 L CB -1.363 40.886 42.059 0.316 0.000 0.889 174 L HN 0.326 nan 8.230 nan 0.000 0.433 175 N N -1.266 117.473 118.700 0.065 0.000 2.331 175 N HA -0.152 4.585 4.740 -0.005 0.000 0.180 175 N C 1.275 176.725 175.510 -0.101 0.000 1.019 175 N CA 0.975 54.030 53.050 0.007 0.000 0.881 175 N CB 0.024 38.529 38.487 0.029 0.000 0.972 175 N HN 0.620 nan 8.380 nan 0.000 0.435 176 D N -0.489 119.787 120.400 -0.206 0.000 2.414 176 D HA -0.063 4.574 4.640 -0.005 0.000 0.237 176 D C 1.581 177.631 176.300 -0.417 0.000 0.975 176 D CA 1.120 54.918 54.000 -0.337 0.000 0.917 176 D CB -0.088 40.454 40.800 -0.429 0.000 1.061 176 D HN 0.140 nan 8.370 nan 0.000 0.480 177 H N -0.776 118.048 119.070 -0.410 0.000 2.497 177 H HA 0.185 4.740 4.556 -0.002 0.000 0.282 177 H C 1.314 176.356 175.328 -0.476 0.000 1.003 177 H CA 0.630 56.352 56.048 -0.543 0.000 1.307 177 H CB 0.595 29.748 29.762 -1.014 0.000 1.437 177 H HN 0.194 nan 8.280 nan 0.000 0.544 178 L N 0.068 121.120 121.223 -0.285 0.000 2.500 178 L HA 0.072 4.409 4.340 -0.005 0.000 0.219 178 L C 2.315 179.087 176.870 -0.164 0.000 1.057 178 L CA 0.654 55.304 54.840 -0.316 0.000 0.854 178 L CB -0.570 41.246 42.059 -0.405 0.000 1.078 178 L HN 0.064 nan 8.230 nan 0.000 0.480 179 E N 0.693 120.829 120.200 -0.107 0.000 2.160 179 E HA -0.167 4.180 4.350 -0.005 0.000 0.195 179 E C -0.804 175.749 176.600 -0.078 0.000 0.991 179 E CA 1.385 57.741 56.400 -0.073 0.000 0.810 179 E CB -0.898 28.793 29.700 -0.014 0.000 0.742 179 E HN 0.219 nan 8.360 nan 0.000 0.466 180 P HA -0.175 nan 4.420 nan 0.000 0.216 180 P C 0.828 178.105 177.300 -0.038 0.000 1.157 180 P CA 1.826 64.896 63.100 -0.051 0.000 0.880 180 P CB -0.267 31.406 31.700 -0.045 0.000 0.791 181 W N -0.787 120.365 121.300 -0.246 0.000 2.588 181 W HA 0.133 4.794 4.660 0.001 0.000 0.277 181 W C 1.944 178.261 176.519 -0.337 0.000 1.221 181 W CA 0.202 57.384 57.345 -0.271 0.000 1.355 181 W CB -0.606 28.660 29.460 -0.322 0.000 1.083 181 W HN -0.276 nan 8.180 nan 0.000 0.581 182 I N 1.344 121.923 120.570 0.014 0.000 2.145 182 I HA -0.418 3.749 4.170 -0.005 0.000 0.244 182 I C 2.482 178.413 176.117 -0.309 0.000 1.075 182 I CA 1.687 62.837 61.300 -0.251 0.000 1.332 182 I CB -0.550 37.215 38.000 -0.392 0.000 1.033 182 I HN 0.041 nan 8.210 nan 0.000 0.410 183 Q N -0.268 119.400 119.800 -0.221 0.000 2.297 183 Q HA -0.189 4.148 4.340 -0.005 0.000 0.204 183 Q C 1.905 177.791 176.000 -0.191 0.000 0.962 183 Q CA 1.012 56.720 55.803 -0.158 0.000 0.879 183 Q CB -0.146 28.533 28.738 -0.099 0.000 0.947 183 Q HN 0.504 nan 8.270 nan 0.000 0.462 184 E N 0.440 120.459 120.200 -0.301 0.000 2.474 184 E HA 0.013 4.360 4.350 -0.005 0.000 0.194 184 E C 0.195 176.550 176.600 -0.409 0.000 1.041 184 E CA 0.292 56.507 56.400 -0.308 0.000 0.874 184 E CB 0.295 29.807 29.700 -0.312 0.000 0.914 184 E HN 0.141 nan 8.360 nan 0.000 0.498 185 N N 0.149 118.540 118.700 -0.515 0.000 2.541 185 N HA 0.180 4.917 4.740 -0.005 0.000 0.297 185 N C -0.142 175.290 175.510 -0.129 0.000 1.503 185 N CA 0.357 53.136 53.050 -0.453 0.000 0.919 185 N CB 1.294 39.198 38.487 -0.971 0.000 1.305 185 N HN 0.233 nan 8.380 nan 0.000 0.501 186 G N 0.895 109.639 108.800 -0.094 0.000 2.179 186 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.257 186 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.257 186 G C 0.615 175.555 174.900 0.065 0.000 1.010 186 G CA 0.589 45.690 45.100 0.001 0.000 0.736 186 G HN 0.817 nan 8.290 nan 0.000 0.513 187 G N -2.092 106.734 108.800 0.043 0.000 2.741 187 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.222 187 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.222 187 G C 0.544 175.525 174.900 0.136 0.000 1.364 187 G CA 0.335 45.441 45.100 0.010 0.000 0.866 187 G HN 1.089 nan 8.290 nan 0.000 0.555 188 W N 0.071 121.504 121.300 0.222 0.000 2.874 188 W HA 0.174 4.831 4.660 -0.006 0.000 0.242 188 W C 1.764 178.404 176.519 0.201 0.000 1.285 188 W CA 0.505 57.996 57.345 0.243 0.000 1.379 188 W CB 0.103 29.663 29.460 0.168 0.000 1.137 188 W HN 0.525 nan 8.180 nan 0.000 0.683 189 D N -1.122 119.472 120.400 0.323 0.000 2.269 189 D HA -0.086 4.551 4.640 -0.005 0.000 0.220 189 D C 2.184 178.548 176.300 0.106 0.000 0.962 189 D CA 1.543 55.655 54.000 0.186 0.000 0.884 189 D CB -0.551 40.324 40.800 0.125 0.000 1.023 189 D HN -0.047 nan 8.370 nan 0.000 0.484 190 T N 0.732 115.341 114.554 0.091 0.000 2.881 190 T HA -0.133 4.214 4.350 -0.005 0.000 0.270 190 T C 1.727 176.300 174.700 -0.213 0.000 1.068 190 T CA 0.410 62.498 62.100 -0.020 0.000 1.131 190 T CB -0.360 68.557 68.868 0.081 0.000 0.871 190 T HN 0.060 nan 8.240 nan 0.000 0.479 191 F N 2.540 122.296 119.950 -0.322 0.000 2.069 191 F HA -0.159 4.364 4.527 -0.006 0.000 0.298 191 F C 2.258 177.997 175.800 -0.102 0.000 1.113 191 F CA 0.689 58.427 58.000 -0.437 0.000 1.214 191 F CB -0.901 38.112 39.000 0.022 0.000 0.978 191 F HN -0.068 nan 8.300 nan 0.000 0.474 192 V N 1.171 121.014 119.914 -0.118 0.000 2.231 192 V HA -0.393 3.724 4.120 -0.005 0.000 0.250 192 V C 2.029 178.017 176.094 -0.176 0.000 1.058 192 V CA 2.447 64.656 62.300 -0.153 0.000 1.022 192 V CB -0.918 30.901 31.823 -0.006 0.000 0.640 192 V HN 0.354 nan 8.190 nan 0.000 0.445 193 D N -0.591 119.728 120.400 -0.134 0.000 2.351 193 D HA -0.100 4.537 4.640 -0.005 0.000 0.216 193 D C 1.929 178.114 176.300 -0.193 0.000 0.968 193 D CA 0.665 54.586 54.000 -0.130 0.000 0.899 193 D CB -0.082 40.665 40.800 -0.088 0.000 0.907 193 D HN 0.319 nan 8.370 nan 0.000 0.514 194 L N -0.997 120.044 121.223 -0.303 0.000 2.115 194 L HA -0.059 4.278 4.340 -0.005 0.000 0.200 194 L C 1.972 178.541 176.870 -0.502 0.000 1.094 194 L CA 1.195 55.778 54.840 -0.428 0.000 0.769 194 L CB -0.673 41.034 42.059 -0.588 0.000 0.931 194 L HN 0.026 nan 8.230 nan 0.000 0.455 195 Y N -0.354 119.649 120.300 -0.495 0.000 2.507 195 Y HA 0.183 4.729 4.550 -0.007 0.000 0.263 195 Y C 1.857 177.530 175.900 -0.378 0.000 1.093 195 Y CA -0.046 57.775 58.100 -0.465 0.000 1.285 195 Y CB -0.121 37.775 38.460 -0.939 0.000 1.115 195 Y HN 0.175 nan 8.280 nan 0.000 0.533 196 G N 0.000 108.662 108.800 -0.231 0.000 5.446 196 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 196 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 196 G CA 0.000 45.001 45.100 -0.165 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925