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 1s5a_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXLXNEFE KACETLRKFX AYXLEKDXKS WTELWDENAV FEFPYAPEGS DATA SEQUENCE PKRIEGKAAI YDYIKDYPKQ IHLSSFTAPT VYRSADSNTV IAEFQCDGHV DATA SEQUENCE IETGLPYRQS YISVIETRDG RIVRYRDYWN PLVVKEAFGG SFL 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.594 174.600 -0.009 0.000 1.055 -2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 -2 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 -1 N N 2.516 121.208 118.700 -0.012 0.000 2.272 -1 N HA 0.008 4.747 4.740 -0.002 0.000 0.185 -1 N C 0.734 176.241 175.510 -0.005 0.000 1.014 -1 N CA 1.859 54.901 53.050 -0.015 0.000 0.870 -1 N CB -0.223 38.254 38.487 -0.017 0.000 0.975 -1 N HN 0.835 nan 8.380 nan 0.000 0.433 5 E N 0.882 121.108 120.200 0.043 0.000 2.106 5 E HA -0.017 4.332 4.350 -0.002 0.000 0.192 5 E C 1.768 178.405 176.600 0.062 0.000 0.984 5 E CA 1.182 57.601 56.400 0.032 0.000 0.806 5 E CB -0.510 29.208 29.700 0.029 0.000 0.750 5 E HN 0.406 nan 8.360 nan 0.000 0.458 6 F N 1.516 121.436 119.950 -0.050 0.000 2.102 6 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 6 F C 1.880 177.643 175.800 -0.061 0.000 1.105 6 F CA 1.586 59.552 58.000 -0.056 0.000 1.239 6 F CB -0.154 38.818 39.000 -0.046 0.000 0.991 6 F HN 0.007 nan 8.300 nan 0.000 0.474 7 E N 0.633 120.740 120.200 -0.155 0.000 2.204 7 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 7 E C 2.116 178.575 176.600 -0.236 0.000 0.989 7 E CA 1.028 57.262 56.400 -0.277 0.000 0.824 7 E CB -0.328 29.305 29.700 -0.112 0.000 0.756 7 E HN 0.518 nan 8.360 nan 0.000 0.477 8 K N 0.525 120.834 120.400 -0.152 0.000 2.103 8 K HA 0.010 4.329 4.320 -0.002 0.000 0.204 8 K C 2.151 178.648 176.600 -0.172 0.000 1.052 8 K CA 0.929 57.138 56.287 -0.131 0.000 0.945 8 K CB -0.044 32.406 32.500 -0.083 0.000 0.722 8 K HN 0.020 nan 8.250 nan 0.000 0.443 9 A N 1.086 123.786 122.820 -0.199 0.000 1.877 9 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 9 A C 2.384 179.795 177.584 -0.287 0.000 1.186 9 A CA 1.465 53.370 52.037 -0.220 0.000 0.620 9 A CB -1.013 17.888 19.000 -0.165 0.000 0.822 9 A HN 0.400 nan 8.150 nan 0.000 0.443 10 C N -0.793 118.262 119.300 -0.407 0.000 2.429 10 C HA -0.085 4.374 4.460 -0.002 0.000 0.277 10 C C 2.696 177.523 174.990 -0.271 0.000 1.262 10 C CA 1.217 59.996 59.018 -0.399 0.000 1.733 10 C CB -1.146 26.266 27.740 -0.546 0.000 2.010 10 C HN 0.802 nan 8.230 nan 0.000 0.483 11 E N 0.505 120.566 120.200 -0.231 0.000 2.051 11 E HA -0.204 4.145 4.350 -0.002 0.000 0.192 11 E C 1.932 178.444 176.600 -0.145 0.000 0.991 11 E CA 1.745 58.045 56.400 -0.165 0.000 0.799 11 E CB -0.152 29.469 29.700 -0.131 0.000 0.748 11 E HN 0.550 nan 8.360 nan 0.000 0.449 12 T N 1.442 115.905 114.554 -0.151 0.000 2.746 12 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 12 T C 1.757 176.384 174.700 -0.121 0.000 1.039 12 T CA 1.183 63.207 62.100 -0.126 0.000 1.142 12 T CB -0.253 68.516 68.868 -0.165 0.000 0.866 12 T HN 0.138 nan 8.240 nan 0.000 0.444 13 L N 1.228 122.332 121.223 -0.199 0.000 2.093 13 L HA 0.086 4.425 4.340 -0.002 0.000 0.208 13 L C 2.392 179.158 176.870 -0.174 0.000 1.085 13 L CA 1.644 56.342 54.840 -0.236 0.000 0.755 13 L CB -0.453 41.416 42.059 -0.316 0.000 0.904 13 L HN -0.022 nan 8.230 nan 0.000 0.435 14 R N 0.040 120.434 120.500 -0.178 0.000 2.096 14 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 14 R C 2.171 178.376 176.300 -0.158 0.000 1.127 14 R CA 1.714 57.712 56.100 -0.170 0.000 0.968 14 R CB -0.251 29.954 30.300 -0.158 0.000 0.861 14 R HN 0.368 nan 8.270 nan 0.000 0.440 15 K N -0.913 119.392 120.400 -0.159 0.000 2.167 15 K HA -0.042 4.277 4.320 -0.002 0.000 0.203 15 K C 0.861 177.368 176.600 -0.155 0.000 1.052 15 K CA 0.384 56.483 56.287 -0.313 0.000 0.956 15 K CB -0.242 32.091 32.500 -0.279 0.000 0.735 15 K HN 0.085 nan 8.250 nan 0.000 0.451 22 E N 1.968 122.217 120.200 0.081 0.000 2.427 22 E HA -0.029 4.320 4.350 -0.002 0.000 0.196 22 E C 0.123 176.758 176.600 0.057 0.000 1.028 22 E CA 0.318 56.770 56.400 0.087 0.000 0.864 22 E CB 0.119 29.920 29.700 0.169 0.000 0.813 22 E HN 0.329 nan 8.360 nan 0.000 0.514 23 K N 1.043 121.458 120.400 0.025 0.000 3.230 23 K HA -0.167 4.152 4.320 -0.002 0.000 0.285 23 K C 0.031 176.642 176.600 0.018 0.000 1.196 23 K CA 0.866 57.140 56.287 -0.022 0.000 0.838 23 K CB -1.009 31.462 32.500 -0.049 0.000 1.262 23 K HN 0.118 nan 8.250 nan 0.000 0.492 27 S N 0.911 116.508 115.700 -0.173 0.000 2.383 27 S HA -0.158 4.311 4.470 -0.002 0.000 0.227 27 S C 1.220 175.575 174.600 -0.408 0.000 1.026 27 S CA 1.510 59.418 58.200 -0.486 0.000 0.981 27 S CB -0.189 62.355 63.200 -1.094 0.000 0.818 27 S HN 0.384 nan 8.310 nan 0.000 0.472 28 W N 2.430 123.526 121.300 -0.341 0.000 2.355 28 W HA -0.168 4.491 4.660 -0.002 0.000 0.309 28 W C 2.193 178.822 176.519 0.182 0.000 1.206 28 W CA 1.809 59.152 57.345 -0.003 0.000 1.284 28 W CB -0.882 28.585 29.460 0.011 0.000 1.145 28 W HN 0.128 nan 8.180 nan 0.000 0.502 29 T N 1.030 115.832 114.554 0.413 0.000 2.833 29 T HA -0.190 4.159 4.350 -0.002 0.000 0.269 29 T C 1.275 176.072 174.700 0.163 0.000 1.054 29 T CA 1.613 63.874 62.100 0.269 0.000 1.135 29 T CB -0.302 68.744 68.868 0.296 0.000 0.869 29 T HN 0.109 nan 8.240 nan 0.000 0.466 30 E N 1.201 121.440 120.200 0.064 0.000 2.409 30 E HA 0.066 4.415 4.350 -0.002 0.000 0.198 30 E C 1.881 178.500 176.600 0.033 0.000 1.024 30 E CA 0.339 56.754 56.400 0.025 0.000 0.861 30 E CB -0.375 29.306 29.700 -0.031 0.000 0.788 30 E HN 0.515 nan 8.360 nan 0.000 0.521 31 L N -0.994 120.242 121.223 0.021 0.000 2.552 31 L HA 0.009 4.348 4.340 -0.002 0.000 0.227 31 L C 0.333 177.092 176.870 -0.184 0.000 1.146 31 L CA 0.085 54.864 54.840 -0.101 0.000 0.858 31 L CB -0.118 41.819 42.059 -0.204 0.000 0.969 31 L HN 0.053 nan 8.230 nan 0.000 0.451 32 W N 0.212 121.397 121.300 -0.191 0.000 2.449 32 W HA 0.285 4.945 4.660 -0.001 0.000 0.331 32 W C 0.344 176.809 176.519 -0.090 0.000 1.119 32 W CA -0.866 56.383 57.345 -0.160 0.000 1.240 32 W CB 0.451 29.792 29.460 -0.198 0.000 1.251 32 W HN -0.180 nan 8.180 nan 0.000 0.576 33 D N 0.852 121.347 120.400 0.159 0.000 2.362 33 D HA -0.049 4.590 4.640 -0.002 0.000 0.242 33 D C 1.297 177.668 176.300 0.118 0.000 1.132 33 D CA 0.155 54.212 54.000 0.094 0.000 0.907 33 D CB 1.131 41.968 40.800 0.062 0.000 1.195 33 D HN 0.452 nan 8.370 nan 0.000 0.429 34 E N 1.168 121.411 120.200 0.072 0.000 2.130 34 E HA -0.169 4.180 4.350 -0.002 0.000 0.196 34 E C 0.355 176.995 176.600 0.066 0.000 0.998 34 E CA 1.405 57.842 56.400 0.060 0.000 0.806 34 E CB 0.060 29.783 29.700 0.038 0.000 0.738 34 E HN 0.412 nan 8.360 nan 0.000 0.459 35 N N -0.156 118.585 118.700 0.069 0.000 2.328 35 N HA 0.223 4.962 4.740 -0.002 0.000 0.247 35 N C -0.691 174.874 175.510 0.092 0.000 1.165 35 N CA 0.410 53.501 53.050 0.068 0.000 0.873 35 N CB 0.790 39.306 38.487 0.048 0.000 1.125 35 N HN 0.097 nan 8.380 nan 0.000 0.513 36 A N 0.462 123.366 122.820 0.139 0.000 2.475 36 A HA 0.302 4.621 4.320 -0.002 0.000 0.239 36 A C 0.344 178.043 177.584 0.192 0.000 1.087 36 A CA 0.235 52.394 52.037 0.205 0.000 0.779 36 A CB 0.477 19.724 19.000 0.413 0.000 1.036 36 A HN 0.029 nan 8.150 nan 0.000 0.506 37 V N 1.865 121.908 119.914 0.215 0.000 2.487 37 V HA 0.444 4.563 4.120 -0.002 0.000 0.298 37 V C -0.981 175.296 176.094 0.305 0.000 1.028 37 V CA -0.386 62.024 62.300 0.184 0.000 0.860 37 V CB 1.402 33.290 31.823 0.108 0.000 0.991 37 V HN 0.730 nan 8.190 nan 0.000 0.427 38 F N 4.376 124.335 119.950 0.016 0.000 2.427 38 F HA 0.625 5.151 4.527 -0.002 0.000 0.348 38 F C 0.092 175.620 175.800 -0.453 0.000 1.125 38 F CA -1.404 56.536 58.000 -0.099 0.000 0.989 38 F CB 1.439 40.303 39.000 -0.226 0.000 1.165 38 F HN 0.583 nan 8.300 nan 0.000 0.442 39 E N 5.400 125.440 120.200 -0.266 0.000 2.212 39 E HA 0.430 4.779 4.350 -0.002 0.000 0.268 39 E C -1.587 174.494 176.600 -0.864 0.000 0.902 39 E CA -0.693 55.383 56.400 -0.540 0.000 0.779 39 E CB 2.222 31.785 29.700 -0.227 0.000 1.172 39 E HN 0.374 nan 8.360 nan 0.000 0.409 40 F N 1.930 121.725 119.950 -0.257 0.000 2.564 40 F HA 0.297 4.823 4.527 -0.002 0.000 0.368 40 F C -1.934 173.587 175.800 -0.464 0.000 1.127 40 F CA -1.950 55.795 58.000 -0.425 0.000 1.170 40 F CB 1.305 40.120 39.000 -0.308 0.000 1.397 40 F HN 0.333 nan 8.300 nan 0.000 0.493 41 P HA -0.215 nan 4.420 nan 0.000 0.217 41 P C 0.727 177.992 177.300 -0.058 0.000 1.148 41 P CA 1.614 64.466 63.100 -0.414 0.000 0.828 41 P CB 0.006 31.131 31.700 -0.959 0.000 0.783 42 Y N -1.597 118.492 120.300 -0.351 0.000 2.571 42 Y HA 0.492 5.041 4.550 -0.002 0.000 0.275 42 Y C 0.990 176.763 175.900 -0.212 0.000 1.179 42 Y CA -1.739 56.227 58.100 -0.223 0.000 1.242 42 Y CB -1.291 37.084 38.460 -0.143 0.000 1.126 42 Y HN -0.184 nan 8.280 nan 0.000 0.524 43 A N 3.267 126.026 122.820 -0.102 0.000 2.546 43 A HA 0.255 4.574 4.320 -0.002 0.000 0.243 43 A C -1.864 175.681 177.584 -0.066 0.000 1.063 43 A CA -0.840 51.168 52.037 -0.049 0.000 0.757 43 A CB -0.347 18.617 19.000 -0.060 0.000 0.991 43 A HN 0.041 nan 8.150 nan 0.000 0.503 44 P HA 0.142 nan 4.420 nan 0.000 0.274 44 P C -0.412 176.795 177.300 -0.156 0.000 1.246 44 P CA -0.383 62.662 63.100 -0.092 0.000 0.795 44 P CB 0.453 32.139 31.700 -0.024 0.000 1.006 45 E N -0.240 119.914 120.200 -0.077 0.000 2.481 45 E HA 0.199 4.548 4.350 -0.002 0.000 0.263 45 E C 1.180 177.728 176.600 -0.087 0.000 0.992 45 E CA 0.959 57.320 56.400 -0.064 0.000 0.938 45 E CB -0.441 29.242 29.700 -0.027 0.000 0.933 45 E HN 0.810 nan 8.360 nan 0.000 0.453 46 G N 2.364 111.119 108.800 -0.074 0.000 2.205 46 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.261 46 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.261 46 G C 0.220 175.060 174.900 -0.101 0.000 0.980 46 G CA 0.287 45.350 45.100 -0.061 0.000 0.632 46 G HN 0.458 nan 8.290 nan 0.000 0.533 47 S N 2.282 117.849 115.700 -0.222 0.000 2.593 47 S HA 0.687 5.156 4.470 -0.002 0.000 0.297 47 S C -2.152 172.352 174.600 -0.160 0.000 1.112 47 S CA -0.918 57.082 58.200 -0.333 0.000 1.043 47 S CB 2.400 64.921 63.200 -1.131 0.000 1.054 47 S HN 0.329 nan 8.310 nan 0.000 0.516 48 P HA 0.232 nan 4.420 nan 0.000 0.268 48 P C -0.587 176.770 177.300 0.095 0.000 1.204 48 P CA -0.167 62.953 63.100 0.033 0.000 0.768 48 P CB 0.685 32.431 31.700 0.077 0.000 0.842 49 K N 1.389 121.849 120.400 0.100 0.000 2.353 49 K HA 0.183 4.502 4.320 -0.002 0.000 0.195 49 K C 0.955 177.609 176.600 0.089 0.000 1.031 49 K CA 0.163 56.526 56.287 0.128 0.000 1.079 49 K CB 0.616 33.131 32.500 0.025 0.000 0.857 49 K HN 0.357 nan 8.250 nan 0.000 0.535 50 R N 0.634 121.173 120.500 0.065 0.000 2.561 50 R HA 0.390 4.729 4.340 -0.002 0.000 0.266 50 R C -1.778 174.520 176.300 -0.003 0.000 1.091 50 R CA -0.407 55.670 56.100 -0.037 0.000 0.927 50 R CB 1.025 31.309 30.300 -0.027 0.000 1.240 50 R HN -0.049 nan 8.270 nan 0.000 0.449 51 I N 2.261 122.813 120.570 -0.030 0.000 2.545 51 I HA 0.401 4.570 4.170 -0.002 0.000 0.292 51 I C -0.795 175.351 176.117 0.049 0.000 1.040 51 I CA -0.762 60.547 61.300 0.015 0.000 1.068 51 I CB 2.325 40.322 38.000 -0.005 0.000 1.251 51 I HN 0.618 nan 8.210 nan 0.000 0.424 52 E N 4.197 124.427 120.200 0.050 0.000 2.256 52 E HA 0.654 5.003 4.350 -0.002 0.000 0.268 52 E C -0.606 176.026 176.600 0.054 0.000 0.877 52 E CA -0.503 55.931 56.400 0.057 0.000 0.757 52 E CB 2.076 31.805 29.700 0.047 0.000 1.183 52 E HN 0.894 nan 8.360 nan 0.000 0.418 53 G N 3.501 112.336 108.800 0.059 0.000 2.895 53 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.686 53 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.686 53 G C 0.241 175.164 174.900 0.038 0.000 1.108 53 G CA -0.038 45.094 45.100 0.053 0.000 0.761 53 G HN 0.685 nan 8.290 nan 0.000 0.611 54 K N 1.082 121.506 120.400 0.041 0.000 2.103 54 K HA -0.010 4.309 4.320 -0.002 0.000 0.207 54 K C 2.918 179.549 176.600 0.052 0.000 1.048 54 K CA 2.610 58.911 56.287 0.023 0.000 0.930 54 K CB -0.258 32.268 32.500 0.044 0.000 0.716 54 K HN 1.095 nan 8.250 nan 0.000 0.444 55 A N 0.807 123.666 122.820 0.064 0.000 1.877 55 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 55 A C 2.317 179.980 177.584 0.131 0.000 1.186 55 A CA 1.959 54.055 52.037 0.098 0.000 0.620 55 A CB -0.875 18.167 19.000 0.070 0.000 0.822 55 A HN 0.472 nan 8.150 nan 0.000 0.443 56 A N -0.409 122.468 122.820 0.095 0.000 1.969 56 A HA 0.019 4.338 4.320 -0.002 0.000 0.218 56 A C 2.092 179.755 177.584 0.131 0.000 1.169 56 A CA 1.309 53.407 52.037 0.103 0.000 0.635 56 A CB -0.531 18.516 19.000 0.077 0.000 0.810 56 A HN 0.501 nan 8.150 nan 0.000 0.445 57 I N -1.997 118.628 120.570 0.092 0.000 2.252 57 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 57 I C 2.455 178.695 176.117 0.206 0.000 1.102 57 I CA 1.569 62.919 61.300 0.083 0.000 1.385 57 I CB -0.393 37.448 38.000 -0.265 0.000 1.064 57 I HN 0.516 nan 8.210 nan 0.000 0.414 58 Y N 1.837 122.173 120.300 0.060 0.000 2.181 58 Y HA -0.330 4.219 4.550 -0.002 0.000 0.288 58 Y C 2.140 178.091 175.900 0.085 0.000 1.146 58 Y CA 2.023 60.175 58.100 0.087 0.000 1.164 58 Y CB -0.516 37.976 38.460 0.053 0.000 0.982 58 Y HN 0.226 nan 8.280 nan 0.000 0.515 59 D N -1.313 119.122 120.400 0.058 0.000 2.149 59 D HA -0.287 4.352 4.640 -0.002 0.000 0.198 59 D C 2.054 178.331 176.300 -0.039 0.000 0.990 59 D CA 1.606 55.583 54.000 -0.038 0.000 0.839 59 D CB -0.506 40.332 40.800 0.064 0.000 0.948 59 D HN 0.508 nan 8.370 nan 0.000 0.460 60 Y N -0.263 119.999 120.300 -0.064 0.000 2.220 60 Y HA 0.005 4.554 4.550 -0.002 0.000 0.291 60 Y C 1.866 177.687 175.900 -0.131 0.000 1.129 60 Y CA 1.005 59.069 58.100 -0.059 0.000 1.161 60 Y CB -0.145 38.339 38.460 0.041 0.000 0.997 60 Y HN 0.023 nan 8.280 nan 0.000 0.522 61 I N 1.017 121.538 120.570 -0.083 0.000 3.228 61 I HA -0.078 4.091 4.170 -0.002 0.000 0.279 61 I C 2.292 178.209 176.117 -0.332 0.000 1.221 61 I CA 0.722 61.856 61.300 -0.278 0.000 1.458 61 I CB -0.473 37.389 38.000 -0.230 0.000 1.105 61 I HN 0.277 nan 8.210 nan 0.000 0.445 62 K N -0.403 119.733 120.400 -0.440 0.000 2.160 62 K HA -0.197 4.122 4.320 -0.002 0.000 0.206 62 K C 0.538 176.961 176.600 -0.295 0.000 1.047 62 K CA 1.949 57.933 56.287 -0.506 0.000 0.930 62 K CB -0.339 31.646 32.500 -0.858 0.000 0.720 62 K HN 0.232 nan 8.250 nan 0.000 0.450 63 D N -0.516 119.724 120.400 -0.266 0.000 2.402 63 D HA -0.002 4.636 4.640 -0.002 0.000 0.216 63 D C 0.824 177.013 176.300 -0.185 0.000 1.128 63 D CA -0.159 53.716 54.000 -0.208 0.000 0.833 63 D CB 0.076 40.752 40.800 -0.206 0.000 0.971 63 D HN 0.194 nan 8.370 nan 0.000 0.503 64 Y N 2.317 122.407 120.300 -0.350 0.000 2.145 64 Y HA -0.082 4.467 4.550 -0.002 0.000 0.286 64 Y C -0.913 174.820 175.900 -0.278 0.000 1.145 64 Y CA 0.994 58.880 58.100 -0.356 0.000 1.148 64 Y CB -1.141 37.083 38.460 -0.394 0.000 0.981 64 Y HN 0.001 nan 8.280 nan 0.000 0.507 65 P HA -0.133 nan 4.420 nan 0.000 0.223 65 P C 0.824 177.967 177.300 -0.262 0.000 1.144 65 P CA 2.070 64.973 63.100 -0.328 0.000 0.783 65 P CB -0.065 31.518 31.700 -0.195 0.000 0.771 66 K N -1.157 119.110 120.400 -0.221 0.000 2.426 66 K HA 0.031 4.349 4.320 -0.002 0.000 0.193 66 K C 1.825 178.315 176.600 -0.183 0.000 1.028 66 K CA 0.696 56.881 56.287 -0.170 0.000 1.047 66 K CB 0.105 32.519 32.500 -0.144 0.000 0.821 66 K HN 0.266 nan 8.250 nan 0.000 0.513 67 Q N -0.431 119.218 119.800 -0.251 0.000 2.511 67 Q HA 0.195 4.534 4.340 -0.002 0.000 0.236 67 Q C 0.017 175.880 176.000 -0.229 0.000 0.893 67 Q CA 0.351 56.031 55.803 -0.205 0.000 0.947 67 Q CB 1.055 29.647 28.738 -0.244 0.000 1.110 67 Q HN 0.058 nan 8.270 nan 0.000 0.591 68 I N 0.918 121.199 120.570 -0.481 0.000 2.498 68 I HA 0.197 4.366 4.170 -0.002 0.000 0.290 68 I C -0.772 175.001 176.117 -0.572 0.000 1.032 68 I CA -0.625 60.322 61.300 -0.588 0.000 1.073 68 I CB 1.689 39.172 38.000 -0.862 0.000 1.251 68 I HN 0.223 nan 8.210 nan 0.000 0.426 69 H N 7.271 125.975 119.070 -0.610 0.000 2.597 69 H HA 0.425 4.980 4.556 -0.002 0.000 0.303 69 H C -1.236 173.829 175.328 -0.440 0.000 1.057 69 H CA -0.492 55.221 56.048 -0.559 0.000 1.261 69 H CB 1.055 30.346 29.762 -0.784 0.000 1.397 69 H HN 0.458 nan 8.280 nan 0.000 0.461 70 L N 4.493 125.307 121.223 -0.681 0.000 2.331 70 L HA 0.088 4.427 4.340 -0.002 0.000 0.278 70 L C 1.148 177.718 176.870 -0.501 0.000 1.106 70 L CA -0.273 54.285 54.840 -0.471 0.000 0.824 70 L CB 1.399 43.220 42.059 -0.396 0.000 1.142 70 L HN 0.592 nan 8.230 nan 0.000 0.443 71 S N 0.248 115.816 115.700 -0.220 0.000 2.502 71 S HA 0.126 4.595 4.470 -0.002 0.000 0.228 71 S C 0.340 174.897 174.600 -0.073 0.000 1.061 71 S CA 0.269 58.435 58.200 -0.058 0.000 0.935 71 S CB 0.467 63.733 63.200 0.110 0.000 0.809 71 S HN 0.824 nan 8.310 nan 0.000 0.510 72 S N -0.278 115.336 115.700 -0.143 0.000 2.611 72 S HA 0.751 5.220 4.470 -0.002 0.000 0.268 72 S C -1.702 172.800 174.600 -0.164 0.000 1.156 72 S CA -0.866 57.286 58.200 -0.080 0.000 0.817 72 S CB 0.865 64.082 63.200 0.028 0.000 1.122 72 S HN 0.057 nan 8.310 nan 0.000 0.466 73 F N 0.751 120.777 119.950 0.126 0.000 2.620 73 F HA 0.743 5.269 4.527 -0.001 0.000 0.320 73 F C 0.675 176.567 175.800 0.153 0.000 1.069 73 F CA -0.213 57.895 58.000 0.180 0.000 0.953 73 F CB 2.279 41.364 39.000 0.142 0.000 1.322 73 F HN 0.905 nan 8.300 nan 0.000 0.479 74 T N -0.543 114.278 114.554 0.446 0.000 2.934 74 T HA 0.741 5.090 4.350 -0.002 0.000 0.283 74 T C -0.169 174.666 174.700 0.226 0.000 1.005 74 T CA -0.838 61.429 62.100 0.280 0.000 1.041 74 T CB 1.409 70.437 68.868 0.266 0.000 1.042 74 T HN 0.818 nan 8.240 nan 0.000 0.505 75 A N 3.843 126.744 122.820 0.136 0.000 2.492 75 A HA 0.487 4.806 4.320 -0.002 0.000 0.254 75 A C -1.558 176.075 177.584 0.082 0.000 1.091 75 A CA -1.178 50.900 52.037 0.068 0.000 0.768 75 A CB -0.786 18.239 19.000 0.040 0.000 1.028 75 A HN 0.798 nan 8.150 nan 0.000 0.498 76 P HA 0.191 nan 4.420 nan 0.000 0.274 76 P C -0.398 176.912 177.300 0.018 0.000 1.231 76 P CA -0.044 63.114 63.100 0.096 0.000 0.790 76 P CB 0.637 32.353 31.700 0.027 0.000 0.951 77 T N 1.489 116.051 114.554 0.013 0.000 2.743 77 T HA 0.309 4.658 4.350 -0.002 0.000 0.293 77 T C 0.015 174.533 174.700 -0.304 0.000 0.945 77 T CA -0.249 61.753 62.100 -0.164 0.000 1.030 77 T CB 0.273 69.049 68.868 -0.154 0.000 0.912 77 T HN 0.104 nan 8.240 nan 0.000 0.483 78 V N 5.033 124.736 119.914 -0.353 0.000 2.448 78 V HA 0.415 4.534 4.120 -0.002 0.000 0.295 78 V C -1.076 174.820 176.094 -0.331 0.000 1.025 78 V CA -0.979 61.167 62.300 -0.256 0.000 0.859 78 V CB 0.878 32.651 31.823 -0.083 0.000 0.988 78 V HN 0.775 nan 8.190 nan 0.000 0.431 79 Y N 3.766 124.108 120.300 0.071 0.000 2.331 79 Y HA 0.637 5.185 4.550 -0.002 0.000 0.338 79 Y C 0.400 176.316 175.900 0.026 0.000 0.992 79 Y CA -0.578 57.542 58.100 0.035 0.000 1.121 79 Y CB 1.206 39.669 38.460 0.005 0.000 1.184 79 Y HN 0.564 nan 8.280 nan 0.000 0.469 80 R N 1.254 121.796 120.500 0.068 0.000 2.573 80 R HA 0.659 4.998 4.340 -0.002 0.000 0.272 80 R C -0.641 175.579 176.300 -0.133 0.000 1.009 80 R CA -0.595 55.407 56.100 -0.164 0.000 1.059 80 R CB 1.315 31.173 30.300 -0.736 0.000 1.112 80 R HN 0.670 nan 8.270 nan 0.000 0.517 81 S N 1.709 117.313 115.700 -0.160 0.000 2.456 81 S HA 0.389 4.858 4.470 -0.002 0.000 0.316 81 S C 0.646 175.156 174.600 -0.150 0.000 1.089 81 S CA -0.231 57.903 58.200 -0.111 0.000 1.101 81 S CB 1.595 64.756 63.200 -0.065 0.000 0.995 81 S HN 0.734 nan 8.310 nan 0.000 0.468 82 A N 3.770 126.514 122.820 -0.127 0.000 1.969 82 A HA 0.014 4.333 4.320 -0.002 0.000 0.218 82 A C 1.342 178.875 177.584 -0.085 0.000 1.169 82 A CA 1.453 53.419 52.037 -0.120 0.000 0.635 82 A CB -0.274 18.671 19.000 -0.092 0.000 0.810 82 A HN 0.849 nan 8.150 nan 0.000 0.445 83 D N -0.897 119.463 120.400 -0.066 0.000 2.379 83 D HA 0.106 4.745 4.640 -0.002 0.000 0.208 83 D C 0.814 177.090 176.300 -0.040 0.000 1.065 83 D CA 0.961 54.932 54.000 -0.047 0.000 0.848 83 D CB 0.329 41.105 40.800 -0.039 0.000 0.949 83 D HN 0.524 nan 8.370 nan 0.000 0.509 84 S N -0.662 115.012 115.700 -0.044 0.000 2.806 84 S HA 0.349 4.818 4.470 -0.002 0.000 0.306 84 S C -0.193 174.393 174.600 -0.024 0.000 1.167 84 S CA -0.864 57.317 58.200 -0.031 0.000 0.847 84 S CB 1.196 64.379 63.200 -0.028 0.000 1.216 84 S HN -0.124 nan 8.310 nan 0.000 0.532 85 N N 0.074 118.765 118.700 -0.015 0.000 2.295 85 N HA 0.219 4.958 4.740 -0.002 0.000 0.221 85 N C -0.844 174.660 175.510 -0.010 0.000 1.129 85 N CA -0.072 52.976 53.050 -0.004 0.000 0.836 85 N CB 0.446 38.926 38.487 -0.011 0.000 1.040 85 N HN 0.455 nan 8.380 nan 0.000 0.494 86 T N 0.754 115.299 114.554 -0.014 0.000 2.837 86 T HA 0.425 4.774 4.350 -0.002 0.000 0.285 86 T C -0.088 174.614 174.700 0.003 0.000 0.984 86 T CA -0.319 61.767 62.100 -0.023 0.000 1.049 86 T CB 2.203 71.055 68.868 -0.027 0.000 0.947 86 T HN -0.264 nan 8.240 nan 0.000 0.472 87 V N 3.903 123.813 119.914 -0.008 0.000 2.876 87 V HA 0.585 4.704 4.120 -0.002 0.000 0.312 87 V C -0.521 175.581 176.094 0.013 0.000 1.085 87 V CA -0.901 61.425 62.300 0.043 0.000 0.945 87 V CB 2.110 33.968 31.823 0.058 0.000 1.017 87 V HN 0.782 nan 8.190 nan 0.000 0.428 88 I N 2.671 123.304 120.570 0.106 0.000 2.509 88 I HA 0.832 5.001 4.170 -0.002 0.000 0.293 88 I C -0.057 176.184 176.117 0.207 0.000 1.020 88 I CA -0.588 60.794 61.300 0.137 0.000 1.088 88 I CB 2.058 40.162 38.000 0.173 0.000 1.267 88 I HN 0.743 nan 8.210 nan 0.000 0.430 89 A N 5.367 128.287 122.820 0.166 0.000 2.414 89 A HA 0.761 5.080 4.320 -0.002 0.000 0.306 89 A C -1.038 176.720 177.584 0.290 0.000 1.054 89 A CA -0.560 51.606 52.037 0.215 0.000 0.724 89 A CB 1.512 20.637 19.000 0.208 0.000 1.267 89 A HN 0.723 nan 8.150 nan 0.000 0.418 90 E N 0.458 120.831 120.200 0.289 0.000 2.222 90 E HA 0.713 5.062 4.350 -0.002 0.000 0.267 90 E C -1.461 175.352 176.600 0.356 0.000 0.884 90 E CA -0.389 56.137 56.400 0.211 0.000 0.764 90 E CB 2.141 31.957 29.700 0.195 0.000 1.169 90 E HN 0.636 nan 8.360 nan 0.000 0.413 91 F N -0.918 119.179 119.950 0.245 0.000 2.799 91 F HA 0.410 4.936 4.527 -0.002 0.000 0.316 91 F C -1.443 174.620 175.800 0.438 0.000 1.155 91 F CA -1.051 57.110 58.000 0.268 0.000 0.916 91 F CB 1.067 40.177 39.000 0.184 0.000 1.294 91 F HN 0.223 nan 8.300 nan 0.000 0.447 92 Q N 0.917 121.093 119.800 0.627 0.000 2.458 92 Q HA 0.738 5.077 4.340 -0.002 0.000 0.282 92 Q C -1.294 175.125 176.000 0.698 0.000 1.106 92 Q CA -1.065 55.068 55.803 0.550 0.000 0.814 92 Q CB 3.066 31.977 28.738 0.289 0.000 1.425 92 Q HN 1.025 nan 8.270 nan 0.000 0.437 93 C N -1.421 118.197 119.300 0.529 0.000 2.848 93 C HA 0.864 5.323 4.460 -0.002 0.000 0.317 93 C C -1.017 174.026 174.990 0.089 0.000 1.260 93 C CA -0.539 58.612 59.018 0.221 0.000 1.656 93 C CB 1.850 29.668 27.740 0.130 0.000 2.174 93 C HN 0.904 nan 8.230 nan 0.000 0.479 94 D N -0.730 119.665 120.400 -0.010 0.000 2.601 94 D HA 0.822 5.461 4.640 -0.002 0.000 0.230 94 D C 0.140 176.455 176.300 0.025 0.000 1.106 94 D CA 0.925 54.940 54.000 0.024 0.000 0.873 94 D CB 2.171 42.992 40.800 0.034 0.000 1.515 94 D HN 1.481 nan 8.370 nan 0.000 0.468 95 G N 0.844 109.704 108.800 0.100 0.000 2.399 95 G HA2 0.379 4.338 3.960 -0.002 0.000 0.256 95 G HA3 0.379 4.338 3.960 -0.002 0.000 0.256 95 G C -1.590 173.437 174.900 0.211 0.000 1.236 95 G CA -0.377 44.799 45.100 0.126 0.000 0.914 95 G HN 0.859 nan 8.290 nan 0.000 0.482 96 H N -1.746 117.389 119.070 0.109 0.000 3.037 96 H HA 0.649 5.204 4.556 -0.002 0.000 0.355 96 H C -1.328 173.979 175.328 -0.035 0.000 1.263 96 H CA -0.724 55.353 56.048 0.049 0.000 1.129 96 H CB 1.260 31.027 29.762 0.008 0.000 1.861 96 H HN 0.568 nan 8.280 nan 0.000 0.546 97 V N 3.049 122.991 119.914 0.047 0.000 2.555 97 V HA -0.038 4.081 4.120 -0.002 0.000 0.286 97 V C 1.924 178.051 176.094 0.056 0.000 1.044 97 V CA -0.444 61.809 62.300 -0.078 0.000 1.026 97 V CB 0.497 32.251 31.823 -0.116 0.000 0.981 97 V HN 0.640 nan 8.190 nan 0.000 0.480 98 I N 3.095 123.653 120.570 -0.020 0.000 2.179 98 I HA -0.193 3.976 4.170 -0.002 0.000 0.242 98 I C 2.371 178.512 176.117 0.040 0.000 1.088 98 I CA 1.755 63.072 61.300 0.028 0.000 1.357 98 I CB -0.702 37.271 38.000 -0.046 0.000 1.051 98 I HN 0.907 nan 8.210 nan 0.000 0.409 99 E N 0.936 121.152 120.200 0.026 0.000 2.058 99 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 99 E C 2.002 178.612 176.600 0.016 0.000 0.997 99 E CA 2.640 59.052 56.400 0.021 0.000 0.801 99 E CB 0.087 29.809 29.700 0.036 0.000 0.746 99 E HN 0.587 nan 8.360 nan 0.000 0.450 100 T N -4.324 110.241 114.554 0.019 0.000 3.037 100 T HA 0.302 4.651 4.350 -0.002 0.000 0.252 100 T C 1.565 176.263 174.700 -0.004 0.000 1.073 100 T CA 0.545 62.648 62.100 0.004 0.000 1.091 100 T CB 0.607 69.472 68.868 -0.003 0.000 0.935 100 T HN 0.398 nan 8.240 nan 0.000 0.488 101 G N 1.494 110.310 108.800 0.027 0.000 2.179 101 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.260 101 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.260 101 G C -0.004 174.880 174.900 -0.027 0.000 0.977 101 G CA 0.233 45.318 45.100 -0.026 0.000 0.641 101 G HN 0.633 nan 8.290 nan 0.000 0.533 102 L N 1.201 122.434 121.223 0.017 0.000 2.452 102 L HA 0.363 4.702 4.340 -0.002 0.000 0.267 102 L C -1.528 175.386 176.870 0.073 0.000 1.188 102 L CA -1.970 52.881 54.840 0.017 0.000 0.821 102 L CB 0.421 42.479 42.059 -0.001 0.000 1.102 102 L HN -0.101 nan 8.230 nan 0.000 0.470 103 P HA -0.063 nan 4.420 nan 0.000 0.266 103 P C -1.507 175.864 177.300 0.118 0.000 1.193 103 P CA 0.377 63.531 63.100 0.089 0.000 0.770 103 P CB 0.206 31.929 31.700 0.037 0.000 0.836 104 Y N 2.999 123.291 120.300 -0.014 0.000 2.329 104 Y HA 0.461 5.011 4.550 -0.002 0.000 0.328 104 Y C -0.627 175.263 175.900 -0.018 0.000 0.992 104 Y CA -0.728 57.340 58.100 -0.054 0.000 1.151 104 Y CB 1.323 39.727 38.460 -0.092 0.000 1.150 104 Y HN 0.178 nan 8.280 nan 0.000 0.450 105 R N 4.839 125.048 120.500 -0.486 0.000 2.451 105 R HA 0.343 4.682 4.340 -0.002 0.000 0.307 105 R C -1.433 174.574 176.300 -0.489 0.000 0.965 105 R CA -0.828 55.077 56.100 -0.325 0.000 0.865 105 R CB 1.898 32.107 30.300 -0.150 0.000 1.174 105 R HN 0.736 nan 8.270 nan 0.000 0.455 106 Q N 0.637 120.220 119.800 -0.361 0.000 2.394 106 Q HA 0.520 4.859 4.340 -0.002 0.000 0.273 106 Q C -1.237 174.636 176.000 -0.213 0.000 1.089 106 Q CA -0.333 55.251 55.803 -0.367 0.000 0.812 106 Q CB 2.271 30.772 28.738 -0.395 0.000 1.353 106 Q HN 0.471 nan 8.270 nan 0.000 0.438 107 S N 2.420 117.940 115.700 -0.299 0.000 2.502 107 S HA 0.659 5.128 4.470 -0.002 0.000 0.304 107 S C -1.516 172.904 174.600 -0.299 0.000 1.097 107 S CA -0.388 57.721 58.200 -0.152 0.000 1.045 107 S CB 0.406 63.585 63.200 -0.035 0.000 1.019 107 S HN 0.485 nan 8.310 nan 0.000 0.481 108 Y N 1.743 121.989 120.300 -0.091 0.000 2.485 108 Y HA 0.701 5.250 4.550 -0.002 0.000 0.345 108 Y C -0.127 175.625 175.900 -0.247 0.000 0.998 108 Y CA -0.966 57.026 58.100 -0.179 0.000 1.059 108 Y CB 1.413 39.507 38.460 -0.610 0.000 1.234 108 Y HN 0.562 nan 8.280 nan 0.000 0.461 109 I N 1.815 122.455 120.570 0.116 0.000 2.512 109 I HA 0.550 4.719 4.170 -0.002 0.000 0.287 109 I C -1.374 174.878 176.117 0.224 0.000 1.069 109 I CA -0.108 61.241 61.300 0.083 0.000 1.056 109 I CB 1.080 39.065 38.000 -0.025 0.000 1.229 109 I HN 0.605 nan 8.210 nan 0.000 0.429 110 S N 5.929 121.743 115.700 0.189 0.000 2.513 110 S HA 0.638 5.106 4.470 -0.002 0.000 0.299 110 S C -0.857 173.729 174.600 -0.022 0.000 1.087 110 S CA -0.653 57.622 58.200 0.125 0.000 1.012 110 S CB 2.164 65.381 63.200 0.029 0.000 1.044 110 S HN 0.382 nan 8.310 nan 0.000 0.485 111 V N 3.870 123.740 119.914 -0.073 0.000 2.350 111 V HA 0.493 4.612 4.120 -0.002 0.000 0.285 111 V C -0.613 175.331 176.094 -0.250 0.000 1.014 111 V CA -0.410 61.838 62.300 -0.086 0.000 0.831 111 V CB 0.498 32.330 31.823 0.014 0.000 1.000 111 V HN 0.771 nan 8.190 nan 0.000 0.433 112 I N 4.068 124.459 120.570 -0.298 0.000 2.509 112 I HA 0.556 4.725 4.170 -0.002 0.000 0.293 112 I C -0.177 175.813 176.117 -0.211 0.000 1.020 112 I CA -0.562 60.506 61.300 -0.386 0.000 1.088 112 I CB 2.287 39.945 38.000 -0.570 0.000 1.267 112 I HN 0.527 nan 8.210 nan 0.000 0.430 113 E N 3.929 124.025 120.200 -0.173 0.000 2.199 113 E HA 0.563 4.912 4.350 -0.002 0.000 0.269 113 E C -0.894 175.629 176.600 -0.128 0.000 0.899 113 E CA -0.704 55.630 56.400 -0.110 0.000 0.772 113 E CB 2.510 32.171 29.700 -0.065 0.000 1.155 113 E HN 0.696 nan 8.360 nan 0.000 0.408 114 T N 0.174 114.666 114.554 -0.103 0.000 2.906 114 T HA 0.589 4.938 4.350 -0.002 0.000 0.295 114 T C -0.570 174.090 174.700 -0.067 0.000 1.075 114 T CA -1.081 60.953 62.100 -0.110 0.000 1.005 114 T CB 1.930 70.717 68.868 -0.136 0.000 1.136 114 T HN 0.407 nan 8.240 nan 0.000 0.498 115 R N 1.311 121.774 120.500 -0.063 0.000 2.483 115 R HA 0.384 4.723 4.340 -0.002 0.000 0.303 115 R C -0.974 175.301 176.300 -0.042 0.000 0.987 115 R CA -0.198 55.878 56.100 -0.040 0.000 0.881 115 R CB 0.725 31.009 30.300 -0.028 0.000 1.177 115 R HN 0.979 nan 8.270 nan 0.000 0.451 116 D N 3.243 123.622 120.400 -0.036 0.000 2.751 116 D HA -0.192 4.447 4.640 -0.002 0.000 0.233 116 D C 0.791 177.061 176.300 -0.050 0.000 1.149 116 D CA 2.303 56.282 54.000 -0.035 0.000 0.682 116 D CB -0.926 39.859 40.800 -0.026 0.000 1.068 116 D HN 1.063 nan 8.370 nan 0.000 0.429 117 G N -0.806 107.953 108.800 -0.069 0.000 2.234 117 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.260 117 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.260 117 G C 0.482 175.311 174.900 -0.118 0.000 0.987 117 G CA 0.380 45.424 45.100 -0.094 0.000 0.625 117 G HN 0.622 nan 8.290 nan 0.000 0.532 118 R N 0.194 120.633 120.500 -0.102 0.000 2.357 118 R HA 0.539 4.878 4.340 -0.002 0.000 0.296 118 R C 0.489 176.686 176.300 -0.172 0.000 1.052 118 R CA -0.596 55.432 56.100 -0.119 0.000 0.988 118 R CB 0.916 31.180 30.300 -0.059 0.000 1.025 118 R HN 0.316 nan 8.270 nan 0.000 0.469 119 I N 3.521 123.913 120.570 -0.297 0.000 2.517 119 I HA -0.082 4.087 4.170 -0.002 0.000 0.285 119 I C 1.587 177.603 176.117 -0.170 0.000 1.106 119 I CA 0.016 61.080 61.300 -0.394 0.000 1.402 119 I CB 0.930 38.349 38.000 -0.968 0.000 1.399 119 I HN 0.558 nan 8.210 nan 0.000 0.535 120 V N 2.806 122.662 119.914 -0.098 0.000 3.379 120 V HA 0.337 4.456 4.120 -0.002 0.000 0.249 120 V C 0.748 176.873 176.094 0.052 0.000 1.184 120 V CA 0.106 62.408 62.300 0.005 0.000 1.106 120 V CB -0.093 31.726 31.823 -0.007 0.000 0.826 120 V HN 0.814 nan 8.190 nan 0.000 0.465 121 R N -0.715 119.793 120.500 0.013 0.000 2.584 121 R HA 0.525 4.864 4.340 -0.002 0.000 0.276 121 R C -2.450 173.890 176.300 0.065 0.000 1.046 121 R CA -0.656 55.488 56.100 0.073 0.000 0.906 121 R CB 2.460 32.779 30.300 0.031 0.000 1.215 121 R HN 0.369 nan 8.270 nan 0.000 0.449 122 Y N 3.391 123.723 120.300 0.054 0.000 2.307 122 Y HA 0.332 4.881 4.550 -0.001 0.000 0.323 122 Y C -1.193 174.803 175.900 0.159 0.000 1.100 122 Y CA -0.834 57.302 58.100 0.061 0.000 1.140 122 Y CB 1.306 39.772 38.460 0.010 0.000 1.159 122 Y HN 0.523 nan 8.280 nan 0.000 0.436 123 R N 4.294 124.931 120.500 0.228 0.000 2.204 123 R HA 0.197 4.536 4.340 -0.002 0.000 0.341 123 R C -1.403 175.028 176.300 0.219 0.000 1.035 123 R CA -0.396 55.758 56.100 0.089 0.000 0.887 123 R CB 0.456 30.727 30.300 -0.048 0.000 1.114 123 R HN 0.640 nan 8.270 nan 0.000 0.473 124 D N 4.393 124.955 120.400 0.269 0.000 2.485 124 D HA 0.094 4.733 4.640 -0.002 0.000 0.221 124 D C -1.160 175.142 176.300 0.004 0.000 1.112 124 D CA -0.252 54.035 54.000 0.479 0.000 0.911 124 D CB 0.072 41.340 40.800 0.781 0.000 1.019 124 D HN 0.386 nan 8.370 nan 0.000 0.516 125 Y N 3.331 123.617 120.300 -0.023 0.000 2.335 125 Y HA 0.387 4.937 4.550 -0.001 0.000 0.331 125 Y C 0.337 176.219 175.900 -0.030 0.000 1.094 125 Y CA -0.198 57.712 58.100 -0.316 0.000 1.253 125 Y CB 0.629 38.873 38.460 -0.359 0.000 1.203 125 Y HN 0.257 nan 8.280 nan 0.000 0.508 126 W N 1.405 122.874 121.300 0.281 0.000 3.075 126 W HA 0.295 4.954 4.660 -0.002 0.000 0.334 126 W C -1.287 175.386 176.519 0.256 0.000 1.243 126 W CA -1.065 56.369 57.345 0.147 0.000 1.170 126 W CB 1.258 30.777 29.460 0.098 0.000 1.452 126 W HN 0.297 nan 8.180 nan 0.000 0.572 127 N N 3.673 122.661 118.700 0.480 0.000 2.401 127 N HA 0.152 4.891 4.740 -0.002 0.000 0.255 127 N C -1.098 174.697 175.510 0.475 0.000 1.110 127 N CA -1.998 51.280 53.050 0.380 0.000 0.949 127 N CB 1.271 39.854 38.487 0.160 0.000 1.110 127 N HN 0.075 nan 8.380 nan 0.000 0.490 128 P HA -0.109 nan 4.420 nan 0.000 0.223 128 P C 1.580 179.068 177.300 0.314 0.000 1.151 128 P CA 0.535 63.962 63.100 0.545 0.000 0.787 128 P CB 0.584 32.568 31.700 0.472 0.000 0.788 129 L N -0.287 121.055 121.223 0.198 0.000 2.093 129 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 129 L C 2.339 179.268 176.870 0.098 0.000 1.085 129 L CA 1.147 56.060 54.840 0.121 0.000 0.755 129 L CB -0.505 41.596 42.059 0.071 0.000 0.904 129 L HN -0.223 nan 8.230 nan 0.000 0.435 130 V N -0.626 119.340 119.914 0.086 0.000 2.343 130 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 130 V C 2.456 178.587 176.094 0.062 0.000 1.051 130 V CA 1.674 63.981 62.300 0.012 0.000 1.036 130 V CB -0.198 31.571 31.823 -0.091 0.000 0.654 130 V HN 0.326 nan 8.190 nan 0.000 0.451 131 V N -0.362 119.636 119.914 0.140 0.000 2.295 131 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 131 V C 2.419 178.590 176.094 0.128 0.000 1.049 131 V CA 1.996 64.373 62.300 0.127 0.000 1.024 131 V CB -0.715 31.195 31.823 0.145 0.000 0.648 131 V HN 0.512 nan 8.190 nan 0.000 0.447 132 K N -0.463 120.054 120.400 0.194 0.000 2.026 132 K HA -0.187 4.132 4.320 -0.002 0.000 0.208 132 K C 2.315 178.961 176.600 0.077 0.000 1.048 132 K CA 1.378 57.772 56.287 0.177 0.000 0.929 132 K CB -0.216 32.382 32.500 0.165 0.000 0.713 132 K HN 0.347 nan 8.250 nan 0.000 0.439 133 E N 0.524 120.743 120.200 0.031 0.000 2.085 133 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 133 E C 1.952 178.501 176.600 -0.085 0.000 0.994 133 E CA 1.236 57.630 56.400 -0.011 0.000 0.801 133 E CB -0.129 29.563 29.700 -0.013 0.000 0.743 133 E HN 0.304 nan 8.360 nan 0.000 0.453 134 A N 0.019 122.717 122.820 -0.203 0.000 1.972 134 A HA -0.118 4.200 4.320 -0.002 0.000 0.219 134 A C 1.067 178.240 177.584 -0.685 0.000 1.169 134 A CA 0.966 52.702 52.037 -0.501 0.000 0.635 134 A CB -0.304 18.231 19.000 -0.776 0.000 0.810 134 A HN 0.145 nan 8.150 nan 0.000 0.446 135 F N 0.095 120.038 119.950 -0.011 0.000 2.928 135 F HA 0.451 4.977 4.527 -0.002 0.000 0.337 135 F C 1.374 177.174 175.800 0.000 0.000 1.259 135 F CA -1.049 56.931 58.000 -0.033 0.000 1.267 135 F CB -0.317 38.636 39.000 -0.078 0.000 0.986 135 F HN 0.181 nan 8.300 nan 0.000 0.507 136 G N 0.917 109.774 108.800 0.095 0.000 2.216 136 G HA2 0.054 4.013 3.960 -0.002 0.000 0.263 136 G HA3 0.054 4.013 3.960 -0.002 0.000 0.263 136 G C 1.256 176.212 174.900 0.093 0.000 0.837 136 G CA 0.891 46.036 45.100 0.075 0.000 1.227 136 G HN 1.258 nan 8.290 nan 0.000 0.407 137 G N -0.644 108.218 108.800 0.104 0.000 2.579 137 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.222 137 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.222 137 G C 1.304 176.291 174.900 0.146 0.000 1.201 137 G CA 0.713 45.877 45.100 0.106 0.000 0.710 137 G HN 1.678 nan 8.290 nan 0.000 0.516 138 S N -0.055 115.742 115.700 0.161 0.000 2.632 138 S HA 0.622 5.091 4.470 -0.002 0.000 0.254 138 S C -0.219 174.556 174.600 0.291 0.000 1.291 138 S CA 0.618 58.925 58.200 0.178 0.000 0.974 138 S CB 0.710 63.978 63.200 0.113 0.000 1.016 138 S HN 1.002 nan 8.310 nan 0.000 0.579 139 F N 0.516 120.496 119.950 0.049 0.000 2.588 139 F HA 0.556 5.081 4.527 -0.002 0.000 0.314 139 F C -0.360 175.316 175.800 -0.208 0.000 1.069 139 F CA -1.582 56.447 58.000 0.047 0.000 0.931 139 F CB 0.599 39.625 39.000 0.042 0.000 1.260 139 F HN 0.493 nan 8.300 nan 0.000 0.465 140 L N 0.000 120.407 121.223 -1.360 0.000 2.949 140 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 140 L CA 0.000 54.014 54.840 -1.377 0.000 0.813 140 L CB 0.000 41.383 42.059 -1.127 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502