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 1xwr_1_A DATA FIRST_RESID 2 DATA SEQUENCE VRANKRNEAL RIESALLNKI AMLGTEKTAE AVGVDKSQIS RWKRDWIPKF DATA SEQUENCE SMLLAVLEWG VVDDDMARLA RQVAAILTN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.103 176.094 0.016 0.000 1.182 2 V CA 0.000 62.306 62.300 0.009 0.000 1.235 2 V CB 0.000 31.824 31.823 0.001 0.000 1.184 3 R N 2.485 122.994 120.500 0.015 0.000 2.861 3 R HA 0.566 4.906 4.340 0.000 0.000 0.268 3 R C 0.417 176.727 176.300 0.018 0.000 1.027 3 R CA 0.618 56.734 56.100 0.027 0.000 1.163 3 R CB 0.398 30.711 30.300 0.022 0.000 1.060 3 R HN 1.121 nan 8.270 nan 0.000 0.483 4 A N 2.051 124.898 122.820 0.045 0.000 2.409 4 A HA 0.161 4.481 4.320 0.000 0.000 0.267 4 A C -0.302 177.216 177.584 -0.111 0.000 1.127 4 A CA -0.124 51.919 52.037 0.010 0.000 0.795 4 A CB -0.021 19.067 19.000 0.146 0.000 1.061 4 A HN 0.721 nan 8.150 nan 0.000 0.502 5 N N 1.331 119.944 118.700 -0.144 0.000 2.295 5 N HA 0.257 4.997 4.740 0.000 0.000 0.293 5 N C 0.598 175.973 175.510 -0.225 0.000 1.040 5 N CA -0.607 52.334 53.050 -0.182 0.000 0.840 5 N CB 1.618 40.042 38.487 -0.106 0.000 1.468 5 N HN 0.563 nan 8.380 nan 0.000 0.478 6 K N 2.178 122.405 120.400 -0.288 0.000 2.009 6 K HA -0.150 4.170 4.320 0.000 0.000 0.210 6 K C 1.752 178.257 176.600 -0.157 0.000 1.049 6 K CA 1.252 57.378 56.287 -0.268 0.000 0.929 6 K CB -0.001 32.334 32.500 -0.276 0.000 0.714 6 K HN 0.572 nan 8.250 nan 0.000 0.440 7 R N 0.539 120.963 120.500 -0.125 0.000 2.091 7 R HA -0.185 4.155 4.340 0.000 0.000 0.238 7 R C 2.028 178.283 176.300 -0.075 0.000 1.136 7 R CA 2.087 58.133 56.100 -0.089 0.000 0.959 7 R CB -0.365 29.889 30.300 -0.077 0.000 0.856 7 R HN 0.228 nan 8.270 nan 0.000 0.437 8 N N 0.378 119.032 118.700 -0.076 0.000 2.188 8 N HA -0.152 4.588 4.740 0.000 0.000 0.184 8 N C 1.519 177.001 175.510 -0.048 0.000 1.018 8 N CA 1.305 54.321 53.050 -0.056 0.000 0.858 8 N CB 0.050 38.505 38.487 -0.053 0.000 0.989 8 N HN 0.228 nan 8.380 nan 0.000 0.426 9 E N -0.126 120.036 120.200 -0.062 0.000 2.107 9 E HA -0.016 4.334 4.350 0.000 0.000 0.191 9 E C 1.822 178.406 176.600 -0.027 0.000 0.982 9 E CA 0.757 57.134 56.400 -0.038 0.000 0.809 9 E CB -0.292 29.380 29.700 -0.047 0.000 0.756 9 E HN 0.458 nan 8.360 nan 0.000 0.459 10 A N 1.306 124.101 122.820 -0.043 0.000 1.877 10 A HA -0.181 4.139 4.320 0.000 0.000 0.216 10 A C 2.251 179.821 177.584 -0.022 0.000 1.186 10 A CA 1.241 53.261 52.037 -0.029 0.000 0.620 10 A CB -0.666 18.307 19.000 -0.045 0.000 0.822 10 A HN 0.243 nan 8.150 nan 0.000 0.443 11 L N -0.161 121.044 121.223 -0.030 0.000 2.012 11 L HA -0.165 4.175 4.340 0.000 0.000 0.210 11 L C 2.501 179.365 176.870 -0.011 0.000 1.073 11 L CA 2.502 57.327 54.840 -0.024 0.000 0.748 11 L CB -0.643 41.399 42.059 -0.028 0.000 0.891 11 L HN 0.487 nan 8.230 nan 0.000 0.431 12 R N -0.629 119.867 120.500 -0.008 0.000 2.096 12 R HA -0.199 4.142 4.340 0.000 0.000 0.240 12 R C 2.179 178.485 176.300 0.011 0.000 1.139 12 R CA 2.070 58.171 56.100 0.002 0.000 0.952 12 R CB -0.233 30.070 30.300 0.005 0.000 0.854 12 R HN 0.372 nan 8.270 nan 0.000 0.436 13 I N 1.084 121.662 120.570 0.013 0.000 2.179 13 I HA -0.249 3.921 4.170 0.000 0.000 0.242 13 I C 2.384 178.516 176.117 0.026 0.000 1.088 13 I CA 1.506 62.821 61.300 0.025 0.000 1.357 13 I CB -1.446 36.573 38.000 0.032 0.000 1.051 13 I HN 0.411 nan 8.210 nan 0.000 0.409 14 E N 1.237 121.447 120.200 0.015 0.000 2.085 14 E HA -0.253 4.097 4.350 0.000 0.000 0.194 14 E C 2.356 178.966 176.600 0.017 0.000 0.994 14 E CA 2.185 58.592 56.400 0.013 0.000 0.801 14 E CB 0.081 29.776 29.700 -0.010 0.000 0.743 14 E HN 0.535 nan 8.360 nan 0.000 0.453 15 S N 0.113 115.820 115.700 0.012 0.000 2.383 15 S HA -0.070 4.400 4.470 0.000 0.000 0.227 15 S C 2.165 176.779 174.600 0.023 0.000 1.026 15 S CA 0.986 59.195 58.200 0.015 0.000 0.981 15 S CB -0.194 63.011 63.200 0.009 0.000 0.818 15 S HN 0.375 nan 8.310 nan 0.000 0.472 16 A N 1.594 124.429 122.820 0.025 0.000 1.969 16 A HA 0.227 4.548 4.320 0.000 0.000 0.218 16 A C 2.309 179.916 177.584 0.038 0.000 1.169 16 A CA 1.167 53.221 52.037 0.029 0.000 0.635 16 A CB -0.690 18.327 19.000 0.028 0.000 0.810 16 A HN 0.560 nan 8.150 nan 0.000 0.445 17 L N -0.800 120.450 121.223 0.045 0.000 2.044 17 L HA -0.099 4.241 4.340 0.000 0.000 0.205 17 L C 2.505 179.414 176.870 0.066 0.000 1.075 17 L CA 0.878 55.755 54.840 0.062 0.000 0.747 17 L CB -0.485 41.620 42.059 0.077 0.000 0.903 17 L HN 0.350 nan 8.230 nan 0.000 0.435 18 L N -0.043 121.213 121.223 0.056 0.000 2.079 18 L HA -0.257 4.083 4.340 0.000 0.000 0.210 18 L C 2.305 179.206 176.870 0.051 0.000 1.081 18 L CA 1.435 56.309 54.840 0.057 0.000 0.752 18 L CB -0.616 41.467 42.059 0.041 0.000 0.896 18 L HN 0.407 nan 8.230 nan 0.000 0.433 19 N N 0.151 118.875 118.700 0.041 0.000 2.039 19 N HA -0.202 4.538 4.740 0.000 0.000 0.193 19 N C 1.853 177.386 175.510 0.039 0.000 1.044 19 N CA 1.382 54.453 53.050 0.035 0.000 0.847 19 N CB 0.082 38.586 38.487 0.029 0.000 1.030 19 N HN 0.030 nan 8.380 nan 0.000 0.422 20 K N 0.511 120.937 120.400 0.043 0.000 2.020 20 K HA -0.143 4.177 4.320 0.000 0.000 0.212 20 K C 2.179 178.811 176.600 0.052 0.000 1.050 20 K CA 1.334 57.647 56.287 0.044 0.000 0.929 20 K CB -0.737 31.791 32.500 0.047 0.000 0.714 20 K HN 0.378 nan 8.250 nan 0.000 0.443 21 I N 1.049 121.660 120.570 0.069 0.000 2.151 21 I HA -0.324 3.846 4.170 0.000 0.000 0.243 21 I C 2.494 178.649 176.117 0.064 0.000 1.080 21 I CA 1.495 62.844 61.300 0.082 0.000 1.339 21 I CB -0.444 37.624 38.000 0.114 0.000 1.039 21 I HN 0.138 nan 8.210 nan 0.000 0.409 22 A N 0.147 123.001 122.820 0.056 0.000 1.969 22 A HA -0.177 4.143 4.320 0.000 0.000 0.218 22 A C 2.307 179.912 177.584 0.035 0.000 1.169 22 A CA 1.303 53.367 52.037 0.044 0.000 0.635 22 A CB -0.345 18.678 19.000 0.039 0.000 0.810 22 A HN 0.301 nan 8.150 nan 0.000 0.445 23 M N -1.425 118.195 119.600 0.033 0.000 2.200 23 M HA 0.029 4.509 4.480 0.000 0.000 0.265 23 M C 1.903 178.219 176.300 0.026 0.000 1.066 23 M CA 1.116 56.432 55.300 0.027 0.000 1.127 23 M CB -1.016 31.599 32.600 0.025 0.000 1.379 23 M HN 0.434 nan 8.290 nan 0.000 0.420 24 L N -0.020 121.221 121.223 0.030 0.000 2.558 24 L HA 0.310 4.650 4.340 0.000 0.000 0.225 24 L C 0.345 177.230 176.870 0.026 0.000 1.128 24 L CA 0.512 55.368 54.840 0.027 0.000 0.868 24 L CB -0.246 41.831 42.059 0.030 0.000 1.006 24 L HN 0.455 nan 8.230 nan 0.000 0.454 25 G N -1.337 107.482 108.800 0.031 0.000 3.307 25 G HA2 -0.249 3.711 3.960 0.000 0.000 0.686 25 G HA3 -0.249 3.711 3.960 0.000 0.000 0.686 25 G C 0.597 175.519 174.900 0.036 0.000 0.983 25 G CA -0.013 45.105 45.100 0.029 0.000 0.804 25 G HN 0.284 nan 8.290 nan 0.000 0.531 26 T N 0.762 115.342 114.554 0.043 0.000 2.624 26 T HA -0.235 4.115 4.350 0.000 0.000 0.268 26 T C 2.254 176.972 174.700 0.031 0.000 1.041 26 T CA 2.282 64.414 62.100 0.053 0.000 1.159 26 T CB -0.284 68.618 68.868 0.057 0.000 0.863 26 T HN 1.027 nan 8.240 nan 0.000 0.434 27 E N 2.626 122.837 120.200 0.018 0.000 2.031 27 E HA -0.185 4.165 4.350 0.000 0.000 0.193 27 E C 2.064 178.660 176.600 -0.006 0.000 0.994 27 E CA 1.343 57.744 56.400 0.001 0.000 0.800 27 E CB -0.567 29.134 29.700 0.002 0.000 0.752 27 E HN 0.498 nan 8.360 nan 0.000 0.447 28 K N 0.407 120.808 120.400 0.002 0.000 2.032 28 K HA -0.130 4.190 4.320 0.000 0.000 0.209 28 K C 2.552 179.150 176.600 -0.004 0.000 1.048 28 K CA 2.379 58.665 56.287 -0.002 0.000 0.927 28 K CB -0.412 32.091 32.500 0.005 0.000 0.712 28 K HN 0.492 nan 8.250 nan 0.000 0.441 29 T N -0.997 113.563 114.554 0.009 0.000 2.812 29 T HA -0.016 4.334 4.350 0.000 0.000 0.264 29 T C 2.141 176.831 174.700 -0.018 0.000 1.042 29 T CA 0.994 63.103 62.100 0.015 0.000 1.140 29 T CB -0.278 68.623 68.868 0.054 0.000 0.870 29 T HN 0.154 nan 8.240 nan 0.000 0.445 30 A N 2.334 125.133 122.820 -0.035 0.000 2.032 30 A HA -0.165 4.155 4.320 0.000 0.000 0.221 30 A C 2.304 179.804 177.584 -0.140 0.000 1.165 30 A CA 2.020 53.985 52.037 -0.121 0.000 0.645 30 A CB -0.749 18.191 19.000 -0.100 0.000 0.807 30 A HN 0.925 nan 8.150 nan 0.000 0.453 31 E N -0.748 119.403 120.200 -0.083 0.000 2.127 31 E HA 0.213 4.563 4.350 0.000 0.000 0.191 31 E C 1.954 178.513 176.600 -0.069 0.000 0.964 31 E CA 0.669 57.022 56.400 -0.078 0.000 0.832 31 E CB -0.511 29.159 29.700 -0.051 0.000 0.790 31 E HN 0.341 nan 8.360 nan 0.000 0.465 32 A N 1.149 123.941 122.820 -0.047 0.000 2.131 32 A HA -0.085 4.235 4.320 0.000 0.000 0.220 32 A C 2.227 179.784 177.584 -0.045 0.000 1.158 32 A CA 1.438 53.454 52.037 -0.035 0.000 0.665 32 A CB -0.386 18.604 19.000 -0.016 0.000 0.795 32 A HN 0.244 nan 8.150 nan 0.000 0.460 33 V N -1.875 117.997 119.914 -0.070 0.000 2.581 33 V HA 0.397 4.517 4.120 0.000 0.000 0.240 33 V C 1.439 177.450 176.094 -0.138 0.000 1.054 33 V CA 1.226 63.473 62.300 -0.089 0.000 1.076 33 V CB -0.171 31.593 31.823 -0.098 0.000 0.748 33 V HN 1.153 nan 8.190 nan 0.000 0.474 34 G N 0.694 109.386 108.800 -0.181 0.000 2.798 34 G HA2 -0.060 3.900 3.960 0.000 0.000 0.167 34 G HA3 -0.060 3.900 3.960 0.000 0.000 0.167 34 G C -0.663 174.082 174.900 -0.259 0.000 1.082 34 G CA -0.155 44.837 45.100 -0.181 0.000 0.905 34 G HN 0.460 nan 8.290 nan 0.000 0.514 35 V N 0.192 119.922 119.914 -0.306 0.000 2.686 35 V HA 0.458 4.578 4.120 0.000 0.000 0.306 35 V C 0.055 176.026 176.094 -0.206 0.000 1.065 35 V CA -1.531 60.565 62.300 -0.341 0.000 0.894 35 V CB 1.979 33.414 31.823 -0.647 0.000 1.004 35 V HN 0.376 nan 8.190 nan 0.000 0.424 36 D N 3.054 123.374 120.400 -0.132 0.000 2.583 36 D HA -0.004 4.636 4.640 0.000 0.000 0.232 36 D C 1.157 177.417 176.300 -0.067 0.000 1.128 36 D CA 0.358 54.312 54.000 -0.077 0.000 0.859 36 D CB 1.110 41.885 40.800 -0.043 0.000 1.169 36 D HN 0.545 nan 8.370 nan 0.000 0.481 37 K N 0.978 121.348 120.400 -0.050 0.000 2.366 37 K HA -0.196 4.124 4.320 0.000 0.000 0.202 37 K C 1.950 178.545 176.600 -0.010 0.000 1.045 37 K CA 1.219 57.488 56.287 -0.031 0.000 0.934 37 K CB -0.031 32.457 32.500 -0.021 0.000 0.746 37 K HN 0.376 nan 8.250 nan 0.000 0.470 38 S N 0.663 116.360 115.700 -0.005 0.000 2.356 38 S HA -0.086 4.384 4.470 0.000 0.000 0.219 38 S C 1.895 176.518 174.600 0.038 0.000 1.036 38 S CA 0.143 58.353 58.200 0.016 0.000 0.965 38 S CB -0.048 63.161 63.200 0.015 0.000 0.864 38 S HN 0.114 nan 8.310 nan 0.000 0.471 39 Q N 1.434 121.254 119.800 0.034 0.000 2.297 39 Q HA 0.034 4.374 4.340 0.000 0.000 0.208 39 Q C 2.136 178.224 176.000 0.146 0.000 0.981 39 Q CA 0.889 56.743 55.803 0.086 0.000 0.876 39 Q CB -0.942 27.829 28.738 0.056 0.000 0.921 39 Q HN 0.666 nan 8.270 nan 0.000 0.446 40 I N 0.578 121.198 120.570 0.084 0.000 2.227 40 I HA -0.389 3.781 4.170 0.000 0.000 0.250 40 I C 2.063 178.321 176.117 0.234 0.000 1.087 40 I CA 1.364 62.751 61.300 0.146 0.000 1.352 40 I CB -0.300 37.748 38.000 0.080 0.000 1.043 40 I HN 0.133 nan 8.210 nan 0.000 0.425 41 S N -0.048 115.747 115.700 0.159 0.000 2.345 41 S HA -0.186 4.284 4.470 0.000 0.000 0.220 41 S C 2.053 176.745 174.600 0.153 0.000 1.031 41 S CA 1.111 59.389 58.200 0.131 0.000 0.996 41 S CB -0.340 62.908 63.200 0.080 0.000 0.882 41 S HN 0.405 nan 8.310 nan 0.000 0.445 42 R N 0.009 120.613 120.500 0.174 0.000 2.127 42 R HA -0.144 4.196 4.340 0.000 0.000 0.238 42 R C 2.169 178.630 176.300 0.269 0.000 1.134 42 R CA 1.278 57.480 56.100 0.170 0.000 0.975 42 R CB -0.316 30.107 30.300 0.205 0.000 0.865 42 R HN 0.608 nan 8.270 nan 0.000 0.447 43 W N 1.772 123.172 121.300 0.167 0.000 2.338 43 W HA -0.237 4.423 4.660 0.000 0.000 0.325 43 W C 1.941 178.548 176.519 0.147 0.000 1.206 43 W CA 1.346 58.846 57.345 0.259 0.000 1.257 43 W CB -0.430 29.144 29.460 0.190 0.000 1.184 43 W HN -0.005 nan 8.180 nan 0.000 0.456 44 K N 1.064 121.632 120.400 0.280 0.000 2.228 44 K HA -0.231 4.089 4.320 0.000 0.000 0.205 44 K C 1.908 178.498 176.600 -0.017 0.000 1.045 44 K CA 1.573 57.919 56.287 0.098 0.000 0.931 44 K CB -0.327 32.265 32.500 0.153 0.000 0.727 44 K HN 0.282 nan 8.250 nan 0.000 0.458 45 R N -0.593 119.894 120.500 -0.021 0.000 2.254 45 R HA 0.023 4.363 4.340 0.000 0.000 0.195 45 R C 0.845 177.032 176.300 -0.188 0.000 0.957 45 R CA 1.054 57.105 56.100 -0.083 0.000 1.024 45 R CB 0.262 30.532 30.300 -0.049 0.000 0.952 45 R HN 0.203 nan 8.270 nan 0.000 0.484 46 D N -1.879 118.347 120.400 -0.291 0.000 2.602 46 D HA 0.016 4.656 4.640 0.000 0.000 0.284 46 D C 1.018 176.849 176.300 -0.780 0.000 1.065 46 D CA 0.207 53.888 54.000 -0.532 0.000 0.923 46 D CB 0.083 40.497 40.800 -0.643 0.000 1.373 46 D HN 0.080 nan 8.370 nan 0.000 0.492 47 W N 1.133 122.066 121.300 -0.611 0.000 2.481 47 W HA 0.093 4.753 4.660 0.000 0.000 0.293 47 W C 1.798 177.589 176.519 -1.213 0.000 1.201 47 W CA -0.104 56.560 57.345 -1.134 0.000 1.328 47 W CB -0.063 28.474 29.460 -1.538 0.000 1.112 47 W HN -0.114 nan 8.180 nan 0.000 0.546 48 I N 0.904 121.135 120.570 -0.565 0.000 2.151 48 I HA -0.223 3.948 4.170 0.000 0.000 0.243 48 I C -0.586 175.421 176.117 -0.183 0.000 1.080 48 I CA 1.663 62.813 61.300 -0.249 0.000 1.339 48 I CB -2.661 35.258 38.000 -0.136 0.000 1.039 48 I HN -0.104 nan 8.210 nan 0.000 0.409 49 P HA -0.150 nan 4.420 nan 0.000 0.215 49 P C 1.766 178.968 177.300 -0.163 0.000 1.157 49 P CA 1.585 64.587 63.100 -0.163 0.000 0.868 49 P CB -0.078 31.511 31.700 -0.185 0.000 0.788 50 K N -1.512 118.721 120.400 -0.279 0.000 2.063 50 K HA -0.128 4.192 4.320 0.000 0.000 0.208 50 K C 1.973 178.549 176.600 -0.040 0.000 1.048 50 K CA 1.392 57.551 56.287 -0.215 0.000 0.928 50 K CB -0.638 31.666 32.500 -0.326 0.000 0.713 50 K HN 0.109 nan 8.250 nan 0.000 0.442 51 F N 1.498 121.444 119.950 -0.006 0.000 2.146 51 F HA -0.125 4.402 4.527 0.000 0.000 0.298 51 F C 2.612 178.407 175.800 -0.008 0.000 1.096 51 F CA 0.736 58.736 58.000 0.000 0.000 1.275 51 F CB -1.025 37.960 39.000 -0.026 0.000 1.008 51 F HN -0.075 nan 8.300 nan 0.000 0.480 52 S N 0.034 115.825 115.700 0.152 0.000 2.359 52 S HA -0.273 4.197 4.470 0.000 0.000 0.224 52 S C 2.068 176.699 174.600 0.052 0.000 1.035 52 S CA 1.622 59.870 58.200 0.079 0.000 1.018 52 S CB -0.490 62.726 63.200 0.027 0.000 0.876 52 S HN 0.305 nan 8.310 nan 0.000 0.448 53 M N 1.534 121.150 119.600 0.028 0.000 2.117 53 M HA -0.010 4.470 4.480 0.000 0.000 0.262 53 M C 1.836 178.162 176.300 0.043 0.000 1.065 53 M CA 1.210 56.516 55.300 0.010 0.000 1.114 53 M CB -0.732 31.857 32.600 -0.018 0.000 1.361 53 M HN 0.314 nan 8.290 nan 0.000 0.408 54 L N -0.209 121.066 121.223 0.086 0.000 2.012 54 L HA -0.153 4.187 4.340 0.000 0.000 0.210 54 L C 2.088 179.008 176.870 0.083 0.000 1.073 54 L CA 1.907 56.806 54.840 0.098 0.000 0.748 54 L CB -0.869 41.280 42.059 0.149 0.000 0.891 54 L HN 0.428 nan 8.230 nan 0.000 0.431 55 L N -0.690 120.584 121.223 0.085 0.000 2.083 55 L HA -0.196 4.144 4.340 0.000 0.000 0.209 55 L C 2.642 179.555 176.870 0.071 0.000 1.083 55 L CA 1.180 56.061 54.840 0.069 0.000 0.752 55 L CB -0.846 41.252 42.059 0.064 0.000 0.899 55 L HN 0.456 nan 8.230 nan 0.000 0.433 56 A N -0.446 122.410 122.820 0.059 0.000 1.873 56 A HA -0.138 4.182 4.320 0.000 0.000 0.215 56 A C 2.279 179.916 177.584 0.089 0.000 1.186 56 A CA 1.572 53.640 52.037 0.053 0.000 0.616 56 A CB -0.757 18.242 19.000 -0.003 0.000 0.823 56 A HN 0.183 nan 8.150 nan 0.000 0.442 57 V N 0.318 120.275 119.914 0.072 0.000 2.343 57 V HA -0.249 3.871 4.120 0.000 0.000 0.247 57 V C 2.562 178.754 176.094 0.164 0.000 1.051 57 V CA 1.909 64.276 62.300 0.112 0.000 1.036 57 V CB -0.762 31.104 31.823 0.073 0.000 0.654 57 V HN 0.549 nan 8.190 nan 0.000 0.451 58 L N -0.704 120.589 121.223 0.117 0.000 2.056 58 L HA -0.113 4.227 4.340 0.000 0.000 0.207 58 L C 2.724 179.661 176.870 0.112 0.000 1.078 58 L CA 1.307 56.207 54.840 0.100 0.000 0.749 58 L CB -0.631 41.469 42.059 0.068 0.000 0.901 58 L HN 0.291 nan 8.230 nan 0.000 0.433 59 E N -0.275 120.001 120.200 0.127 0.000 2.106 59 E HA -0.257 4.094 4.350 0.000 0.000 0.192 59 E C 1.857 178.570 176.600 0.189 0.000 0.984 59 E CA 0.953 57.430 56.400 0.128 0.000 0.806 59 E CB -0.258 29.516 29.700 0.124 0.000 0.750 59 E HN 0.560 nan 8.360 nan 0.000 0.458 60 W N 1.791 123.096 121.300 0.008 0.000 2.341 60 W HA -0.253 4.407 4.660 0.000 0.000 0.283 60 W C 1.128 177.650 176.519 0.006 0.000 1.215 60 W CA 1.492 58.841 57.345 0.007 0.000 1.211 60 W CB 0.068 29.532 29.460 0.007 0.000 1.131 60 W HN 0.129 nan 8.180 nan 0.000 0.552 61 G N 0.496 109.346 108.800 0.083 0.000 2.578 61 G HA2 -0.328 3.632 3.960 0.000 0.000 0.284 61 G HA3 -0.328 3.632 3.960 0.000 0.000 0.284 61 G C -0.295 174.549 174.900 -0.095 0.000 1.283 61 G CA 1.307 46.392 45.100 -0.025 0.000 0.944 61 G HN 0.854 nan 8.290 nan 0.000 0.558 62 V N -2.492 117.364 119.914 -0.098 0.000 3.113 62 V HA 0.922 5.042 4.120 0.000 0.000 0.316 62 V C 0.770 176.792 176.094 -0.120 0.000 1.125 62 V CA -0.133 62.110 62.300 -0.095 0.000 1.026 62 V CB 1.280 33.074 31.823 -0.047 0.000 1.080 62 V HN 2.093 nan 8.190 nan 0.000 0.444 63 V N -1.717 118.138 119.914 -0.099 0.000 2.881 63 V HA 0.564 4.684 4.120 0.000 0.000 0.316 63 V C 0.946 177.004 176.094 -0.060 0.000 1.070 63 V CA -0.330 61.914 62.300 -0.093 0.000 0.976 63 V CB 1.316 33.083 31.823 -0.093 0.000 1.038 63 V HN 0.894 nan 8.190 nan 0.000 0.446 64 D N 1.160 121.528 120.400 -0.053 0.000 2.170 64 D HA -0.247 4.393 4.640 0.000 0.000 0.193 64 D C 1.394 177.677 176.300 -0.029 0.000 1.004 64 D CA 2.441 56.418 54.000 -0.038 0.000 0.860 64 D CB 0.070 40.850 40.800 -0.034 0.000 0.931 64 D HN 0.822 nan 8.370 nan 0.000 0.448 65 D N 0.935 121.318 120.400 -0.029 0.000 2.104 65 D HA -0.131 4.509 4.640 0.000 0.000 0.194 65 D C 1.678 177.968 176.300 -0.018 0.000 0.994 65 D CA 0.900 54.887 54.000 -0.021 0.000 0.830 65 D CB -0.373 40.416 40.800 -0.019 0.000 0.959 65 D HN 0.227 nan 8.370 nan 0.000 0.452 66 D N -0.075 120.312 120.400 -0.022 0.000 2.104 66 D HA -0.133 4.507 4.640 0.000 0.000 0.194 66 D C 2.141 178.433 176.300 -0.015 0.000 0.994 66 D CA 0.717 54.708 54.000 -0.017 0.000 0.830 66 D CB -0.175 40.613 40.800 -0.020 0.000 0.959 66 D HN 0.140 nan 8.370 nan 0.000 0.452 67 M N 0.838 120.426 119.600 -0.019 0.000 2.080 67 M HA -0.110 4.370 4.480 0.000 0.000 0.260 67 M C 2.395 178.687 176.300 -0.012 0.000 1.068 67 M CA 0.925 56.216 55.300 -0.016 0.000 1.109 67 M CB -1.145 31.443 32.600 -0.020 0.000 1.342 67 M HN -0.032 nan 8.290 nan 0.000 0.405 68 A N -0.137 122.675 122.820 -0.013 0.000 1.883 68 A HA -0.215 4.105 4.320 0.000 0.000 0.217 68 A C 2.369 179.949 177.584 -0.008 0.000 1.186 68 A CA 2.019 54.050 52.037 -0.010 0.000 0.624 68 A CB -0.792 18.201 19.000 -0.011 0.000 0.822 68 A HN 0.498 nan 8.150 nan 0.000 0.444 69 R N -0.950 119.545 120.500 -0.007 0.000 2.083 69 R HA -0.144 4.196 4.340 0.000 0.000 0.237 69 R C 1.911 178.209 176.300 -0.003 0.000 1.137 69 R CA 1.683 57.780 56.100 -0.005 0.000 0.951 69 R CB -0.409 29.889 30.300 -0.004 0.000 0.851 69 R HN 0.383 nan 8.270 nan 0.000 0.434 70 L N 0.782 122.003 121.223 -0.004 0.000 2.046 70 L HA -0.091 4.249 4.340 0.000 0.000 0.208 70 L C 2.540 179.408 176.870 -0.003 0.000 1.077 70 L CA 2.048 56.887 54.840 -0.002 0.000 0.747 70 L CB -0.968 41.090 42.059 -0.003 0.000 0.896 70 L HN 0.291 nan 8.230 nan 0.000 0.432 71 A N -0.722 122.095 122.820 -0.004 0.000 1.877 71 A HA -0.226 4.094 4.320 0.000 0.000 0.216 71 A C 2.448 180.031 177.584 -0.003 0.000 1.186 71 A CA 1.701 53.736 52.037 -0.004 0.000 0.620 71 A CB -0.440 18.556 19.000 -0.006 0.000 0.822 71 A HN 0.384 nan 8.150 nan 0.000 0.443 72 R N -0.681 119.817 120.500 -0.003 0.000 2.070 72 R HA -0.152 4.188 4.340 0.000 0.000 0.233 72 R C 2.516 178.815 176.300 -0.001 0.000 1.137 72 R CA 1.707 57.806 56.100 -0.002 0.000 0.945 72 R CB -0.451 29.848 30.300 -0.002 0.000 0.845 72 R HN 0.686 nan 8.270 nan 0.000 0.430 73 Q N 0.167 119.967 119.800 -0.001 0.000 2.096 73 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 73 Q C 2.218 178.218 176.000 0.000 0.000 0.982 73 Q CA 1.598 57.401 55.803 0.000 0.000 0.850 73 Q CB -0.082 28.656 28.738 0.001 0.000 0.901 73 Q HN 0.176 nan 8.270 nan 0.000 0.422 74 V N 0.746 120.659 119.914 -0.000 0.000 2.379 74 V HA -0.241 3.879 4.120 0.000 0.000 0.245 74 V C 2.275 178.368 176.094 -0.000 0.000 1.044 74 V CA 1.637 63.937 62.300 0.000 0.000 1.036 74 V CB -0.988 30.835 31.823 -0.000 0.000 0.664 74 V HN 0.397 nan 8.190 nan 0.000 0.453 75 A N 0.292 123.111 122.820 -0.001 0.000 1.917 75 A HA -0.222 4.098 4.320 0.000 0.000 0.219 75 A C 2.443 180.027 177.584 -0.001 0.000 1.182 75 A CA 2.411 54.448 52.037 -0.001 0.000 0.633 75 A CB -0.892 18.107 19.000 -0.002 0.000 0.819 75 A HN 0.591 nan 8.150 nan 0.000 0.448 76 A N -0.073 122.747 122.820 -0.000 0.000 1.908 76 A HA -0.115 4.205 4.320 0.000 0.000 0.218 76 A C 2.085 179.669 177.584 0.000 0.000 1.181 76 A CA 1.638 53.675 52.037 0.000 0.000 0.627 76 A CB -0.638 18.362 19.000 0.000 0.000 0.818 76 A HN 0.545 nan 8.150 nan 0.000 0.445 77 I N -0.711 119.859 120.570 0.001 0.000 2.546 77 I HA -0.126 4.044 4.170 0.000 0.000 0.255 77 I C 1.384 177.501 176.117 0.001 0.000 1.163 77 I CA 0.781 62.081 61.300 0.001 0.000 1.457 77 I CB -0.201 37.799 38.000 0.001 0.000 1.092 77 I HN 0.209 nan 8.210 nan 0.000 0.434 78 L N 0.950 122.173 121.223 0.000 0.000 2.629 78 L HA 0.101 4.441 4.340 0.000 0.000 0.230 78 L C 0.810 177.680 176.870 -0.000 0.000 1.151 78 L CA -0.103 54.737 54.840 -0.000 0.000 0.924 78 L CB -0.600 41.459 42.059 -0.000 0.000 1.137 78 L HN 0.310 nan 8.230 nan 0.000 0.457 79 T N -4.038 110.515 114.554 -0.000 0.000 2.945 79 T HA 0.383 4.733 4.350 0.000 0.000 0.286 79 T C 0.300 175.000 174.700 -0.000 0.000 1.025 79 T CA -0.879 61.221 62.100 -0.000 0.000 1.039 79 T CB 1.875 70.743 68.868 -0.000 0.000 1.068 79 T HN -0.059 nan 8.240 nan 0.000 0.497 80 N N 0.000 118.700 118.700 -0.000 0.000 1.763 80 N HA 0.000 4.740 4.740 0.000 0.000 0.220 80 N CA 0.000 53.050 53.050 0.000 0.000 0.885 80 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 80 N HN 0.000 nan 8.380 nan 0.000 0.667