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 1nvp_1_D DATA FIRST_RESID 3 DATA SEQUENCE YQLYRNTTLG NSLQESLDEL IQSQQITPQL ALQVLLQFDK AINAALAQRV DATA SEQUENCE RNRVNFRGSL NTYRFCDNVW TFVLNDVEFR EVTELIKVDK VKIVACD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.938 175.900 0.063 0.000 1.272 3 Y CA 0.000 58.129 58.100 0.048 0.000 1.940 3 Y CB 0.000 38.485 38.460 0.041 0.000 1.050 4 Q N 2.746 122.641 119.800 0.159 0.000 2.259 4 Q HA 0.039 4.380 4.340 0.001 0.000 0.228 4 Q C 1.453 177.519 176.000 0.111 0.000 0.909 4 Q CA -0.008 55.881 55.803 0.143 0.000 0.948 4 Q CB 0.299 29.093 28.738 0.094 0.000 1.041 4 Q HN 0.745 nan 8.270 nan 0.000 0.445 5 L N -0.662 120.595 121.223 0.056 0.000 2.017 5 L HA -0.177 4.163 4.340 0.001 0.000 0.208 5 L C 1.053 177.763 176.870 -0.267 0.000 1.073 5 L CA 1.885 56.602 54.840 -0.205 0.000 0.745 5 L CB -0.112 41.633 42.059 -0.522 0.000 0.894 5 L HN 0.290 nan 8.230 nan 0.000 0.432 6 Y N -0.811 119.569 120.300 0.134 0.000 2.470 6 Y HA 0.164 4.715 4.550 0.001 0.000 0.302 6 Y C 2.099 178.200 175.900 0.335 0.000 1.194 6 Y CA -0.148 58.058 58.100 0.177 0.000 1.271 6 Y CB -0.510 38.011 38.460 0.101 0.000 1.092 6 Y HN 0.106 nan 8.280 nan 0.000 0.513 7 R N 0.063 120.777 120.500 0.356 0.000 2.119 7 R HA -0.084 4.256 4.340 0.001 0.000 0.222 7 R C 0.549 176.913 176.300 0.106 0.000 1.088 7 R CA 0.889 57.142 56.100 0.256 0.000 0.984 7 R CB -0.146 30.254 30.300 0.167 0.000 0.884 7 R HN 0.206 nan 8.270 nan 0.000 0.447 8 N N 1.614 120.366 118.700 0.087 0.000 3.322 8 N HA -0.002 4.739 4.740 0.001 0.000 0.290 8 N C -1.170 174.375 175.510 0.059 0.000 1.297 8 N CA -0.130 52.947 53.050 0.045 0.000 1.167 8 N CB 0.368 38.869 38.487 0.023 0.000 1.434 8 N HN 0.105 nan 8.380 nan 0.000 0.526 9 T N -3.635 110.968 114.554 0.082 0.000 2.864 9 T HA 0.310 4.661 4.350 0.001 0.000 0.289 9 T C 1.231 175.961 174.700 0.050 0.000 1.082 9 T CA -0.673 61.482 62.100 0.091 0.000 1.009 9 T CB 1.049 70.026 68.868 0.182 0.000 1.234 9 T HN -0.014 nan 8.240 nan 0.000 0.526 10 T N 0.913 115.491 114.554 0.040 0.000 2.622 10 T HA -0.115 4.236 4.350 0.001 0.000 0.266 10 T C 1.899 176.602 174.700 0.006 0.000 1.047 10 T CA 1.690 63.799 62.100 0.015 0.000 1.159 10 T CB -0.522 68.355 68.868 0.014 0.000 0.863 10 T HN 0.448 nan 8.240 nan 0.000 0.422 11 L N 1.363 122.612 121.223 0.042 0.000 1.971 11 L HA -0.050 4.290 4.340 0.001 0.000 0.215 11 L C 2.648 179.449 176.870 -0.116 0.000 1.072 11 L CA 2.355 57.219 54.840 0.039 0.000 0.758 11 L CB -1.271 40.896 42.059 0.180 0.000 0.889 11 L HN 0.347 nan 8.230 nan 0.000 0.433 12 G N -1.239 107.491 108.800 -0.117 0.000 2.422 12 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 12 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 12 G C 1.480 176.210 174.900 -0.284 0.000 1.146 12 G CA 0.765 45.598 45.100 -0.445 0.000 0.769 12 G HN 0.461 nan 8.290 nan 0.000 0.547 13 N N 1.009 119.634 118.700 -0.125 0.000 2.171 13 N HA -0.107 4.633 4.740 0.001 0.000 0.184 13 N C 2.727 178.179 175.510 -0.096 0.000 1.021 13 N CA 1.501 54.497 53.050 -0.090 0.000 0.854 13 N CB -0.298 38.163 38.487 -0.043 0.000 0.994 13 N HN 0.426 nan 8.380 nan 0.000 0.426 14 S N 1.277 116.922 115.700 -0.091 0.000 2.383 14 S HA -0.135 4.336 4.470 0.001 0.000 0.229 14 S C 2.047 176.587 174.600 -0.101 0.000 1.030 14 S CA 0.730 58.885 58.200 -0.075 0.000 1.002 14 S CB -0.642 62.525 63.200 -0.056 0.000 0.829 14 S HN 0.208 nan 8.310 nan 0.000 0.467 15 L N 1.854 122.977 121.223 -0.167 0.000 1.994 15 L HA -0.070 4.271 4.340 0.001 0.000 0.208 15 L C 2.659 179.443 176.870 -0.143 0.000 1.071 15 L CA 1.859 56.585 54.840 -0.189 0.000 0.745 15 L CB -1.109 40.730 42.059 -0.367 0.000 0.892 15 L HN 0.330 nan 8.230 nan 0.000 0.431 16 Q N -0.524 119.186 119.800 -0.150 0.000 2.096 16 Q HA -0.246 4.094 4.340 0.001 0.000 0.204 16 Q C 2.062 178.023 176.000 -0.064 0.000 0.982 16 Q CA 2.038 57.783 55.803 -0.096 0.000 0.850 16 Q CB -0.230 28.458 28.738 -0.084 0.000 0.901 16 Q HN 0.671 nan 8.270 nan 0.000 0.422 17 E N 0.385 120.548 120.200 -0.061 0.000 2.051 17 E HA -0.136 4.215 4.350 0.001 0.000 0.192 17 E C 2.213 178.791 176.600 -0.038 0.000 0.991 17 E CA 1.285 57.659 56.400 -0.043 0.000 0.799 17 E CB 0.024 29.700 29.700 -0.039 0.000 0.748 17 E HN 0.158 nan 8.360 nan 0.000 0.449 18 S N 1.058 116.731 115.700 -0.045 0.000 2.370 18 S HA -0.141 4.330 4.470 0.001 0.000 0.226 18 S C 2.038 176.619 174.600 -0.031 0.000 1.033 18 S CA 0.882 59.060 58.200 -0.036 0.000 1.011 18 S CB -0.228 62.948 63.200 -0.040 0.000 0.852 18 S HN 0.172 nan 8.310 nan 0.000 0.457 19 L N 1.460 122.660 121.223 -0.038 0.000 2.046 19 L HA -0.145 4.196 4.340 0.001 0.000 0.208 19 L C 2.251 179.108 176.870 -0.022 0.000 1.077 19 L CA 1.166 55.989 54.840 -0.029 0.000 0.747 19 L CB -0.689 41.350 42.059 -0.034 0.000 0.896 19 L HN 0.235 nan 8.230 nan 0.000 0.432 20 D N -0.015 120.370 120.400 -0.024 0.000 2.149 20 D HA -0.192 4.448 4.640 0.001 0.000 0.198 20 D C 2.040 178.331 176.300 -0.015 0.000 0.990 20 D CA 1.194 55.183 54.000 -0.019 0.000 0.839 20 D CB -0.020 40.768 40.800 -0.020 0.000 0.948 20 D HN 0.441 nan 8.370 nan 0.000 0.460 21 E N 0.574 120.764 120.200 -0.017 0.000 2.023 21 E HA -0.145 4.206 4.350 0.001 0.000 0.196 21 E C 2.495 179.089 176.600 -0.011 0.000 1.003 21 E CA 0.573 56.965 56.400 -0.013 0.000 0.809 21 E CB -0.231 29.461 29.700 -0.014 0.000 0.755 21 E HN 0.267 nan 8.360 nan 0.000 0.449 22 L N 0.706 121.922 121.223 -0.012 0.000 2.189 22 L HA -0.220 4.121 4.340 0.001 0.000 0.214 22 L C 2.414 179.279 176.870 -0.008 0.000 1.097 22 L CA 0.877 55.712 54.840 -0.009 0.000 0.764 22 L CB -0.416 41.638 42.059 -0.009 0.000 0.900 22 L HN 0.188 nan 8.230 nan 0.000 0.436 23 I N -1.301 119.263 120.570 -0.009 0.000 2.333 23 I HA -0.213 3.958 4.170 0.001 0.000 0.246 23 I C 2.741 178.854 176.117 -0.007 0.000 1.106 23 I CA 0.770 62.066 61.300 -0.007 0.000 1.411 23 I CB -0.318 37.677 38.000 -0.008 0.000 1.082 23 I HN 0.306 nan 8.210 nan 0.000 0.420 24 Q N 1.059 120.854 119.800 -0.008 0.000 2.050 24 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 24 Q C 2.155 178.152 176.000 -0.006 0.000 0.980 24 Q CA 2.255 58.053 55.803 -0.007 0.000 0.840 24 Q CB -0.119 28.614 28.738 -0.008 0.000 0.898 24 Q HN 0.537 nan 8.270 nan 0.000 0.424 25 S N -0.281 115.415 115.700 -0.006 0.000 2.701 25 S HA 0.013 4.484 4.470 0.001 0.000 0.220 25 S C 0.332 174.930 174.600 -0.004 0.000 0.954 25 S CA 0.292 58.489 58.200 -0.005 0.000 0.936 25 S CB -0.055 63.142 63.200 -0.005 0.000 0.777 25 S HN 0.398 nan 8.310 nan 0.000 0.518 26 Q N -0.461 119.337 119.800 -0.004 0.000 2.468 26 Q HA -0.300 4.041 4.340 0.001 0.000 0.256 26 Q C 0.841 176.839 176.000 -0.003 0.000 0.984 26 Q CA 1.251 57.051 55.803 -0.004 0.000 1.110 26 Q CB -2.013 26.724 28.738 -0.003 0.000 1.527 26 Q HN 0.742 nan 8.270 nan 0.000 0.535 27 Q N 0.030 119.828 119.800 -0.004 0.000 2.311 27 Q HA 0.105 4.445 4.340 0.001 0.000 0.203 27 Q C 1.121 177.119 176.000 -0.002 0.000 0.954 27 Q CA 1.190 56.992 55.803 -0.003 0.000 0.885 27 Q CB 0.268 29.004 28.738 -0.003 0.000 0.963 27 Q HN 0.667 nan 8.270 nan 0.000 0.471 28 I N -3.516 117.052 120.570 -0.003 0.000 2.994 28 I HA 0.480 4.651 4.170 0.001 0.000 0.306 28 I C -0.257 175.859 176.117 -0.002 0.000 1.195 28 I CA -1.223 60.076 61.300 -0.002 0.000 1.001 28 I CB 2.185 40.183 38.000 -0.002 0.000 1.244 28 I HN -0.219 nan 8.210 nan 0.000 0.437 29 T N 0.179 114.733 114.554 -0.001 0.000 2.874 29 T HA 0.501 4.851 4.350 0.001 0.000 0.281 29 T C -2.067 172.633 174.700 -0.001 0.000 0.994 29 T CA -1.625 60.475 62.100 -0.001 0.000 1.015 29 T CB 1.344 70.212 68.868 -0.000 0.000 1.028 29 T HN 0.509 nan 8.240 nan 0.000 0.523 30 P HA -0.089 nan 4.420 nan 0.000 0.217 30 P C 1.745 179.046 177.300 0.001 0.000 1.150 30 P CA 0.798 63.897 63.100 -0.001 0.000 0.832 30 P CB 0.059 31.758 31.700 -0.002 0.000 0.787 31 Q N -0.251 119.551 119.800 0.002 0.000 2.096 31 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 31 Q C 1.949 177.953 176.000 0.007 0.000 0.982 31 Q CA 1.519 57.325 55.803 0.004 0.000 0.850 31 Q CB -1.355 27.385 28.738 0.003 0.000 0.901 31 Q HN 0.093 nan 8.270 nan 0.000 0.422 32 L N -0.006 121.220 121.223 0.005 0.000 2.046 32 L HA -0.000 4.340 4.340 0.001 0.000 0.208 32 L C 2.080 178.955 176.870 0.009 0.000 1.077 32 L CA 2.164 57.008 54.840 0.007 0.000 0.747 32 L CB -1.136 40.926 42.059 0.005 0.000 0.896 32 L HN 0.263 nan 8.230 nan 0.000 0.432 33 A N -0.629 122.194 122.820 0.005 0.000 1.902 33 A HA -0.218 4.102 4.320 0.001 0.000 0.217 33 A C 2.245 179.836 177.584 0.011 0.000 1.181 33 A CA 1.935 53.974 52.037 0.003 0.000 0.623 33 A CB -1.057 17.941 19.000 -0.004 0.000 0.818 33 A HN 0.478 nan 8.150 nan 0.000 0.443 34 L N -0.448 120.782 121.223 0.012 0.000 2.042 34 L HA -0.203 4.137 4.340 0.001 0.000 0.210 34 L C 2.370 179.258 176.870 0.030 0.000 1.076 34 L CA 2.228 57.080 54.840 0.020 0.000 0.749 34 L CB -0.652 41.416 42.059 0.015 0.000 0.893 34 L HN 0.375 nan 8.230 nan 0.000 0.432 35 Q N -0.685 119.130 119.800 0.025 0.000 2.170 35 Q HA -0.123 4.217 4.340 0.001 0.000 0.203 35 Q C 2.327 178.353 176.000 0.043 0.000 0.976 35 Q CA 1.778 57.599 55.803 0.030 0.000 0.858 35 Q CB -0.577 28.174 28.738 0.021 0.000 0.907 35 Q HN 0.519 nan 8.270 nan 0.000 0.433 36 V N 1.002 120.941 119.914 0.042 0.000 2.358 36 V HA -0.217 3.904 4.120 0.001 0.000 0.246 36 V C 2.424 178.577 176.094 0.098 0.000 1.047 36 V CA 1.199 63.533 62.300 0.056 0.000 1.035 36 V CB -0.602 31.240 31.823 0.033 0.000 0.658 36 V HN 0.234 nan 8.190 nan 0.000 0.452 37 L N -0.661 120.614 121.223 0.086 0.000 2.046 37 L HA -0.183 4.158 4.340 0.001 0.000 0.208 37 L C 2.441 179.428 176.870 0.196 0.000 1.077 37 L CA 1.479 56.403 54.840 0.141 0.000 0.747 37 L CB -0.534 41.575 42.059 0.083 0.000 0.896 37 L HN 0.294 nan 8.230 nan 0.000 0.432 38 L N -0.703 120.590 121.223 0.117 0.000 2.042 38 L HA -0.261 4.079 4.340 0.001 0.000 0.210 38 L C 2.700 179.626 176.870 0.092 0.000 1.076 38 L CA 1.152 56.047 54.840 0.093 0.000 0.749 38 L CB -0.444 41.647 42.059 0.054 0.000 0.893 38 L HN 0.312 nan 8.230 nan 0.000 0.432 39 Q N -0.092 119.767 119.800 0.097 0.000 2.124 39 Q HA -0.239 4.101 4.340 0.001 0.000 0.202 39 Q C 1.970 178.031 176.000 0.102 0.000 0.977 39 Q CA 1.735 57.586 55.803 0.081 0.000 0.850 39 Q CB -0.410 28.373 28.738 0.076 0.000 0.901 39 Q HN 0.444 nan 8.270 nan 0.000 0.429 40 F N 0.800 120.764 119.950 0.023 0.000 2.134 40 F HA -0.187 4.341 4.527 0.001 0.000 0.299 40 F C 1.426 177.252 175.800 0.042 0.000 1.097 40 F CA 1.909 59.926 58.000 0.027 0.000 1.264 40 F CB -0.349 38.671 39.000 0.033 0.000 1.001 40 F HN 0.106 nan 8.300 nan 0.000 0.479 41 D N 0.898 121.271 120.400 -0.045 0.000 2.106 41 D HA -0.213 4.428 4.640 0.001 0.000 0.191 41 D C 2.169 178.381 176.300 -0.146 0.000 0.997 41 D CA 1.812 55.750 54.000 -0.104 0.000 0.834 41 D CB -0.453 40.394 40.800 0.077 0.000 0.956 41 D HN 0.392 nan 8.370 nan 0.000 0.448 42 K N 0.739 121.094 120.400 -0.074 0.000 2.063 42 K HA -0.081 4.239 4.320 0.001 0.000 0.208 42 K C 2.206 178.736 176.600 -0.117 0.000 1.048 42 K CA 1.242 57.491 56.287 -0.063 0.000 0.928 42 K CB -0.131 32.353 32.500 -0.027 0.000 0.713 42 K HN 0.048 nan 8.250 nan 0.000 0.442 43 A N 1.411 124.137 122.820 -0.158 0.000 1.898 43 A HA -0.143 4.177 4.320 0.001 0.000 0.216 43 A C 2.145 179.569 177.584 -0.267 0.000 1.181 43 A CA 1.156 53.092 52.037 -0.168 0.000 0.620 43 A CB -0.390 18.546 19.000 -0.106 0.000 0.819 43 A HN 0.253 nan 8.150 nan 0.000 0.442 44 I N 0.437 120.713 120.570 -0.491 0.000 2.286 44 I HA -0.170 4.000 4.170 0.001 0.000 0.245 44 I C 1.903 177.734 176.117 -0.477 0.000 1.104 44 I CA 1.368 62.340 61.300 -0.547 0.000 1.397 44 I CB -0.512 36.967 38.000 -0.869 0.000 1.072 44 I HN 0.265 nan 8.210 nan 0.000 0.417 45 N N 1.032 119.504 118.700 -0.380 0.000 2.084 45 N HA -0.170 4.570 4.740 0.001 0.000 0.190 45 N C 1.913 177.323 175.510 -0.166 0.000 1.030 45 N CA 1.775 54.678 53.050 -0.245 0.000 0.849 45 N CB -0.367 38.103 38.487 -0.028 0.000 1.012 45 N HN 0.496 nan 8.380 nan 0.000 0.423 46 A N 1.207 123.949 122.820 -0.129 0.000 1.908 46 A HA -0.029 4.291 4.320 0.001 0.000 0.218 46 A C 2.388 179.914 177.584 -0.096 0.000 1.181 46 A CA 1.995 53.980 52.037 -0.086 0.000 0.627 46 A CB -0.754 18.205 19.000 -0.068 0.000 0.818 46 A HN 0.358 nan 8.150 nan 0.000 0.445 47 A N -0.493 122.250 122.820 -0.129 0.000 1.930 47 A HA 0.024 4.344 4.320 0.001 0.000 0.217 47 A C 2.177 179.693 177.584 -0.114 0.000 1.175 47 A CA 1.378 53.348 52.037 -0.111 0.000 0.627 47 A CB -0.514 18.415 19.000 -0.118 0.000 0.815 47 A HN 0.473 nan 8.150 nan 0.000 0.443 48 L N -0.885 120.237 121.223 -0.168 0.000 2.005 48 L HA -0.182 4.159 4.340 0.001 0.000 0.207 48 L C 3.145 179.965 176.870 -0.083 0.000 1.072 48 L CA 1.189 55.939 54.840 -0.150 0.000 0.744 48 L CB -0.578 41.332 42.059 -0.249 0.000 0.895 48 L HN 0.431 nan 8.230 nan 0.000 0.433 49 A N -0.471 122.306 122.820 -0.071 0.000 1.902 49 A HA -0.241 4.080 4.320 0.001 0.000 0.217 49 A C 2.345 179.914 177.584 -0.025 0.000 1.181 49 A CA 2.200 54.218 52.037 -0.033 0.000 0.623 49 A CB -0.850 18.139 19.000 -0.018 0.000 0.818 49 A HN 0.471 nan 8.150 nan 0.000 0.443 50 Q N -1.615 118.165 119.800 -0.033 0.000 2.250 50 Q HA 0.153 4.494 4.340 0.001 0.000 0.200 50 Q C 2.286 178.271 176.000 -0.024 0.000 0.941 50 Q CA 2.058 57.847 55.803 -0.024 0.000 0.872 50 Q CB -0.889 27.835 28.738 -0.024 0.000 0.965 50 Q HN 0.870 nan 8.270 nan 0.000 0.480 51 R N -0.105 120.375 120.500 -0.033 0.000 2.033 51 R HA 0.422 4.763 4.340 0.001 0.000 0.219 51 R C 1.686 177.972 176.300 -0.023 0.000 1.223 51 R CA 1.006 57.089 56.100 -0.029 0.000 0.971 51 R CB -1.143 29.136 30.300 -0.036 0.000 0.855 51 R HN 0.511 nan 8.270 nan 0.000 0.452 52 V N 0.366 120.263 119.914 -0.028 0.000 2.872 52 V HA 0.476 4.597 4.120 0.001 0.000 0.307 52 V C 1.369 177.457 176.094 -0.010 0.000 1.072 52 V CA 0.898 63.187 62.300 -0.018 0.000 1.148 52 V CB 1.182 32.991 31.823 -0.022 0.000 0.954 52 V HN 0.893 nan 8.190 nan 0.000 0.490 53 R N 2.007 122.506 120.500 -0.002 0.000 2.493 53 R HA 0.257 4.597 4.340 0.001 0.000 0.404 53 R C -0.038 176.267 176.300 0.009 0.000 0.834 53 R CA -0.012 56.090 56.100 0.003 0.000 1.056 53 R CB -0.712 29.589 30.300 0.001 0.000 1.620 53 R HN 0.864 nan 8.270 nan 0.000 0.570 54 N N -0.340 118.368 118.700 0.013 0.000 2.477 54 N HA 0.427 5.167 4.740 0.001 0.000 0.284 54 N C -0.521 175.006 175.510 0.029 0.000 1.182 54 N CA -0.843 52.219 53.050 0.019 0.000 0.949 54 N CB 1.638 40.136 38.487 0.019 0.000 1.204 54 N HN 0.368 nan 8.380 nan 0.000 0.526 55 R N 0.158 120.679 120.500 0.034 0.000 2.664 55 R HA 0.656 4.997 4.340 0.001 0.000 0.286 55 R C -1.328 175.011 176.300 0.065 0.000 0.967 55 R CA -0.675 55.453 56.100 0.047 0.000 0.933 55 R CB 1.182 31.504 30.300 0.036 0.000 1.146 55 R HN 0.435 nan 8.270 nan 0.000 0.468 56 V N 2.941 122.912 119.914 0.094 0.000 3.001 56 V HA 0.545 4.666 4.120 0.001 0.000 0.314 56 V C -0.847 175.349 176.094 0.170 0.000 1.099 56 V CA -1.010 61.373 62.300 0.138 0.000 0.989 56 V CB 2.468 34.395 31.823 0.173 0.000 1.040 56 V HN 0.847 nan 8.190 nan 0.000 0.434 57 N N 1.776 120.590 118.700 0.190 0.000 2.264 57 N HA 0.692 5.432 4.740 0.001 0.000 0.288 57 N C -1.391 174.232 175.510 0.189 0.000 1.094 57 N CA -0.270 52.867 53.050 0.146 0.000 0.817 57 N CB 2.802 41.307 38.487 0.030 0.000 1.604 57 N HN 0.696 nan 8.380 nan 0.000 0.473 58 F N -1.012 118.831 119.950 -0.178 0.000 2.619 58 F HA 0.686 5.214 4.527 0.001 0.000 0.308 58 F C -0.750 174.859 175.800 -0.318 0.000 1.097 58 F CA -1.016 56.751 58.000 -0.387 0.000 0.953 58 F CB 2.041 40.556 39.000 -0.808 0.000 1.287 58 F HN 0.254 nan 8.300 nan 0.000 0.446 59 R N 1.836 122.177 120.500 -0.265 0.000 2.698 59 R HA 0.843 5.183 4.340 0.001 0.000 0.275 59 R C -0.943 175.263 176.300 -0.157 0.000 1.001 59 R CA -0.634 55.308 56.100 -0.263 0.000 0.896 59 R CB 2.331 32.514 30.300 -0.194 0.000 1.218 59 R HN 1.342 nan 8.270 nan 0.000 0.462 60 G N 0.314 109.036 108.800 -0.130 0.000 2.341 60 G HA2 0.210 4.170 3.960 0.001 0.000 0.299 60 G HA3 0.210 4.170 3.960 0.001 0.000 0.299 60 G C -1.656 173.213 174.900 -0.051 0.000 1.274 60 G CA -0.363 44.699 45.100 -0.063 0.000 0.853 60 G HN 0.621 nan 8.290 nan 0.000 0.493 61 S N -0.710 114.982 115.700 -0.013 0.000 2.451 61 S HA 0.652 5.123 4.470 0.001 0.000 0.301 61 S C -0.514 174.103 174.600 0.028 0.000 1.116 61 S CA -0.593 57.606 58.200 -0.001 0.000 1.093 61 S CB 1.646 64.852 63.200 0.010 0.000 1.017 61 S HN 1.222 nan 8.310 nan 0.000 0.482 62 L N 3.719 124.961 121.223 0.033 0.000 2.313 62 L HA 0.422 4.762 4.340 0.001 0.000 0.282 62 L C 1.099 178.039 176.870 0.117 0.000 1.092 62 L CA 0.186 55.079 54.840 0.087 0.000 0.831 62 L CB 0.375 42.488 42.059 0.090 0.000 1.159 62 L HN 0.962 nan 8.230 nan 0.000 0.442 63 N N 1.931 120.709 118.700 0.131 0.000 2.349 63 N HA 0.033 4.773 4.740 0.001 0.000 0.180 63 N C -0.049 175.528 175.510 0.110 0.000 1.024 63 N CA 1.172 54.285 53.050 0.105 0.000 0.869 63 N CB 0.487 39.028 38.487 0.089 0.000 1.022 63 N HN 0.781 nan 8.380 nan 0.000 0.433 64 T N -1.912 112.737 114.554 0.159 0.000 2.868 64 T HA 0.563 4.914 4.350 0.001 0.000 0.306 64 T C -1.179 173.697 174.700 0.292 0.000 1.224 64 T CA -0.827 61.337 62.100 0.106 0.000 1.012 64 T CB 1.722 70.610 68.868 0.033 0.000 1.221 64 T HN 0.196 nan 8.240 nan 0.000 0.499 65 Y N -1.061 119.394 120.300 0.257 0.000 2.571 65 Y HA 0.887 5.438 4.550 0.001 0.000 0.341 65 Y C -0.855 175.160 175.900 0.192 0.000 1.076 65 Y CA -1.397 56.904 58.100 0.334 0.000 1.029 65 Y CB 1.684 40.486 38.460 0.571 0.000 1.308 65 Y HN 1.098 nan 8.280 nan 0.000 0.461 66 R N 2.509 123.202 120.500 0.322 0.000 2.629 66 R HA 0.666 5.007 4.340 0.001 0.000 0.266 66 R C -2.721 173.570 176.300 -0.015 0.000 1.051 66 R CA -0.739 55.434 56.100 0.122 0.000 0.895 66 R CB 2.141 32.433 30.300 -0.013 0.000 1.246 66 R HN 0.842 nan 8.270 nan 0.000 0.459 67 F N 4.183 123.899 119.950 -0.389 0.000 2.653 67 F HA 0.635 5.163 4.527 0.001 0.000 0.327 67 F C -1.686 173.856 175.800 -0.429 0.000 1.195 67 F CA -0.534 57.005 58.000 -0.769 0.000 0.993 67 F CB 1.394 39.494 39.000 -1.500 0.000 1.259 67 F HN 0.632 nan 8.300 nan 0.000 0.478 68 C N 5.607 124.398 119.300 -0.848 0.000 3.239 68 C HA 0.412 4.872 4.460 0.001 0.000 0.329 68 C C -0.633 173.972 174.990 -0.641 0.000 1.252 68 C CA -0.602 58.044 59.018 -0.620 0.000 1.323 68 C CB 1.418 28.968 27.740 -0.315 0.000 1.663 68 C HN 0.935 nan 8.230 nan 0.000 0.487 69 D N 3.223 123.337 120.400 -0.478 0.000 2.737 69 D HA -0.175 4.466 4.640 0.001 0.000 0.233 69 D C 0.546 176.612 176.300 -0.390 0.000 1.155 69 D CA 1.622 55.421 54.000 -0.336 0.000 0.667 69 D CB -0.702 39.971 40.800 -0.212 0.000 1.060 69 D HN 0.836 nan 8.370 nan 0.000 0.427 70 N N -1.940 116.336 118.700 -0.707 0.000 2.708 70 N HA -0.222 4.519 4.740 0.001 0.000 0.251 70 N C -0.535 174.825 175.510 -0.249 0.000 1.123 70 N CA 1.046 53.792 53.050 -0.508 0.000 0.739 70 N CB -0.755 37.697 38.487 -0.059 0.000 1.113 70 N HN 0.226 nan 8.380 nan 0.000 0.561 71 V N 0.699 120.346 119.914 -0.445 0.000 2.444 71 V HA 0.360 4.480 4.120 0.001 0.000 0.294 71 V C 0.004 176.030 176.094 -0.113 0.000 1.022 71 V CA -0.685 61.536 62.300 -0.133 0.000 0.850 71 V CB 1.094 32.850 31.823 -0.112 0.000 0.992 71 V HN 0.134 nan 8.190 nan 0.000 0.426 72 W N 2.756 124.097 121.300 0.069 0.000 2.351 72 W HA 0.585 5.245 4.660 0.001 0.000 0.311 72 W C 0.351 176.672 176.519 -0.331 0.000 1.168 72 W CA -0.186 57.086 57.345 -0.122 0.000 1.200 72 W CB 1.566 30.901 29.460 -0.208 0.000 1.221 72 W HN 0.385 nan 8.180 nan 0.000 0.519 73 T N 4.779 119.224 114.554 -0.182 0.000 2.864 73 T HA 0.464 4.815 4.350 0.001 0.000 0.299 73 T C -0.858 173.735 174.700 -0.178 0.000 1.011 73 T CA -0.523 61.498 62.100 -0.132 0.000 0.975 73 T CB 0.203 69.047 68.868 -0.040 0.000 0.962 73 T HN 0.037 nan 8.240 nan 0.000 0.448 74 F N 1.228 121.323 119.950 0.242 0.000 2.557 74 F HA 0.829 5.357 4.527 0.001 0.000 0.336 74 F C 0.005 175.897 175.800 0.153 0.000 1.058 74 F CA -1.231 56.903 58.000 0.223 0.000 0.988 74 F CB 1.546 40.671 39.000 0.207 0.000 1.275 74 F HN 0.111 nan 8.300 nan 0.000 0.488 75 V N 3.408 123.542 119.914 0.367 0.000 2.559 75 V HA 0.280 4.400 4.120 0.001 0.000 0.289 75 V C -0.925 175.288 176.094 0.199 0.000 1.036 75 V CA -0.596 61.839 62.300 0.224 0.000 0.887 75 V CB 1.494 33.409 31.823 0.153 0.000 1.022 75 V HN 0.448 nan 8.190 nan 0.000 0.442 76 L N 3.674 125.002 121.223 0.175 0.000 2.344 76 L HA 0.627 4.967 4.340 0.001 0.000 0.272 76 L C -0.104 176.830 176.870 0.108 0.000 1.035 76 L CA -0.302 54.617 54.840 0.133 0.000 0.807 76 L CB 2.050 44.190 42.059 0.135 0.000 1.237 76 L HN 0.645 nan 8.230 nan 0.000 0.442 77 N N 0.310 119.058 118.700 0.079 0.000 2.292 77 N HA 0.294 5.035 4.740 0.001 0.000 0.303 77 N C -1.153 174.387 175.510 0.051 0.000 1.140 77 N CA -0.664 52.426 53.050 0.066 0.000 0.788 77 N CB 1.315 39.834 38.487 0.054 0.000 1.361 77 N HN 0.471 nan 8.380 nan 0.000 0.489 78 D N 0.156 120.588 120.400 0.052 0.000 2.735 78 D HA -0.134 4.507 4.640 0.001 0.000 0.235 78 D C -0.706 175.611 176.300 0.029 0.000 1.175 78 D CA 0.619 54.643 54.000 0.040 0.000 0.683 78 D CB -1.151 39.664 40.800 0.025 0.000 1.008 78 D HN 0.066 nan 8.370 nan 0.000 0.416 79 V N -0.060 119.883 119.914 0.048 0.000 2.863 79 V HA 0.367 4.488 4.120 0.001 0.000 0.307 79 V C 0.862 176.950 176.094 -0.011 0.000 1.061 79 V CA -0.365 61.925 62.300 -0.016 0.000 1.024 79 V CB 2.040 33.838 31.823 -0.042 0.000 1.049 79 V HN 0.087 nan 8.190 nan 0.000 0.471 80 E N 1.685 121.813 120.200 -0.119 0.000 2.325 80 E HA 0.387 4.738 4.350 0.001 0.000 0.248 80 E C -1.666 174.878 176.600 -0.094 0.000 0.912 80 E CA -0.331 56.050 56.400 -0.032 0.000 0.782 80 E CB 1.258 30.947 29.700 -0.019 0.000 1.264 80 E HN 0.527 nan 8.360 nan 0.000 0.417 81 F N 2.047 122.048 119.950 0.086 0.000 2.445 81 F HA 0.294 4.822 4.527 0.001 0.000 0.359 81 F C 0.786 176.627 175.800 0.068 0.000 1.101 81 F CA -0.382 57.675 58.000 0.095 0.000 1.177 81 F CB 0.702 39.724 39.000 0.037 0.000 1.110 81 F HN 0.186 nan 8.300 nan 0.000 0.522 82 R N 3.139 123.754 120.500 0.193 0.000 2.343 82 R HA 0.384 4.724 4.340 0.001 0.000 0.320 82 R C -1.165 175.204 176.300 0.116 0.000 0.956 82 R CA -0.438 55.734 56.100 0.120 0.000 0.836 82 R CB 0.990 31.327 30.300 0.061 0.000 1.151 82 R HN 0.759 nan 8.270 nan 0.000 0.450 83 E N 3.875 124.130 120.200 0.092 0.000 2.241 83 E HA 0.152 4.503 4.350 0.001 0.000 0.263 83 E C 0.629 177.257 176.600 0.048 0.000 0.882 83 E CA -0.759 55.683 56.400 0.071 0.000 0.769 83 E CB 1.587 31.328 29.700 0.069 0.000 1.185 83 E HN 0.437 nan 8.360 nan 0.000 0.415 84 V N 3.201 123.137 119.914 0.037 0.000 2.408 84 V HA -0.443 3.677 4.120 0.001 0.000 0.236 84 V C 1.989 178.098 176.094 0.024 0.000 1.064 84 V CA 2.907 65.223 62.300 0.026 0.000 1.095 84 V CB -1.615 30.221 31.823 0.020 0.000 0.921 84 V HN 1.041 nan 8.190 nan 0.000 0.474 85 T N -0.514 114.055 114.554 0.025 0.000 3.802 85 T HA 0.436 4.786 4.350 0.001 0.000 0.243 85 T C 0.466 175.182 174.700 0.027 0.000 0.934 85 T CA 2.363 64.477 62.100 0.022 0.000 0.931 85 T CB -1.281 67.599 68.868 0.019 0.000 1.167 85 T HN 1.603 nan 8.240 nan 0.000 0.655 86 E N -0.923 119.296 120.200 0.031 0.000 7.174 86 E HA -0.050 4.300 4.350 0.001 0.000 0.185 86 E C 0.079 176.710 176.600 0.052 0.000 1.447 86 E CA 0.449 56.870 56.400 0.036 0.000 2.477 86 E CB -1.578 28.138 29.700 0.028 0.000 1.696 86 E HN 1.356 nan 8.360 nan 0.000 0.481 87 L N 0.124 121.378 121.223 0.051 0.000 2.593 87 L HA 0.471 4.812 4.340 0.001 0.000 0.287 87 L C 0.314 177.231 176.870 0.080 0.000 1.243 87 L CA 1.606 56.485 54.840 0.065 0.000 0.890 87 L CB -0.171 41.918 42.059 0.049 0.000 1.134 87 L HN 0.605 nan 8.230 nan 0.000 0.502 88 I N 5.421 126.064 120.570 0.121 0.000 2.560 88 I HA 0.279 4.449 4.170 0.001 0.000 0.283 88 I C -0.711 175.519 176.117 0.190 0.000 1.115 88 I CA -0.706 60.675 61.300 0.135 0.000 1.066 88 I CB 1.213 39.301 38.000 0.147 0.000 1.221 88 I HN 0.536 nan 8.210 nan 0.000 0.450 89 K N 4.801 125.280 120.400 0.131 0.000 2.182 89 K HA 0.783 5.104 4.320 0.001 0.000 0.262 89 K C -1.191 175.487 176.600 0.129 0.000 0.957 89 K CA -0.789 55.577 56.287 0.131 0.000 0.842 89 K CB 3.366 35.913 32.500 0.078 0.000 1.099 89 K HN 0.295 nan 8.250 nan 0.000 0.438 90 V N 2.320 122.328 119.914 0.156 0.000 2.888 90 V HA 0.125 4.246 4.120 0.001 0.000 0.309 90 V C -0.527 175.633 176.094 0.110 0.000 1.114 90 V CA -0.540 61.841 62.300 0.134 0.000 0.940 90 V CB 2.010 33.941 31.823 0.180 0.000 1.021 90 V HN 0.751 nan 8.190 nan 0.000 0.426 91 D N 2.961 123.408 120.400 0.079 0.000 2.224 91 D HA 0.089 4.729 4.640 0.001 0.000 0.205 91 D C 0.539 176.883 176.300 0.073 0.000 0.965 91 D CA 1.245 55.284 54.000 0.065 0.000 0.852 91 D CB 0.246 41.075 40.800 0.048 0.000 0.947 91 D HN 0.551 nan 8.370 nan 0.000 0.494 92 K N -0.105 120.347 120.400 0.086 0.000 2.557 92 K HA 0.450 4.770 4.320 0.001 0.000 0.257 92 K C -2.185 174.481 176.600 0.109 0.000 0.933 92 K CA -0.628 55.714 56.287 0.092 0.000 0.820 92 K CB 2.521 35.062 32.500 0.068 0.000 1.330 92 K HN -0.168 nan 8.250 nan 0.000 0.432 93 V N 3.476 123.470 119.914 0.133 0.000 2.851 93 V HA 0.483 4.604 4.120 0.001 0.000 0.307 93 V C -1.641 174.536 176.094 0.137 0.000 1.129 93 V CA -0.718 61.666 62.300 0.140 0.000 0.932 93 V CB 1.967 33.939 31.823 0.248 0.000 1.024 93 V HN 0.837 nan 8.190 nan 0.000 0.426 94 K N 6.591 127.054 120.400 0.105 0.000 2.235 94 K HA 0.651 4.971 4.320 0.001 0.000 0.266 94 K C -1.365 175.306 176.600 0.119 0.000 0.980 94 K CA -0.635 55.722 56.287 0.117 0.000 0.849 94 K CB 1.339 33.886 32.500 0.078 0.000 1.098 94 K HN 0.737 nan 8.250 nan 0.000 0.445 95 I N 4.728 125.411 120.570 0.188 0.000 2.382 95 I HA 0.231 4.401 4.170 0.001 0.000 0.286 95 I C -0.736 175.492 176.117 0.184 0.000 1.002 95 I CA -1.158 60.261 61.300 0.198 0.000 1.135 95 I CB 1.954 40.137 38.000 0.306 0.000 1.288 95 I HN 0.233 nan 8.210 nan 0.000 0.448 96 V N 5.519 125.493 119.914 0.100 0.000 2.398 96 V HA 0.757 4.878 4.120 0.001 0.000 0.286 96 V C 0.123 176.254 176.094 0.063 0.000 1.026 96 V CA -0.441 61.895 62.300 0.059 0.000 0.868 96 V CB 1.502 33.331 31.823 0.010 0.000 0.982 96 V HN 0.824 nan 8.190 nan 0.000 0.443 97 A N 4.050 126.935 122.820 0.107 0.000 2.375 97 A HA 0.681 5.001 4.320 0.001 0.000 0.295 97 A C -0.542 177.111 177.584 0.114 0.000 1.066 97 A CA -0.358 51.748 52.037 0.115 0.000 0.722 97 A CB 1.103 20.236 19.000 0.223 0.000 1.206 97 A HN 0.789 nan 8.150 nan 0.000 0.435 98 C N 1.272 120.566 119.300 -0.010 0.000 2.382 98 C HA 0.541 5.002 4.460 0.001 0.000 0.363 98 C C 0.971 175.952 174.990 -0.015 0.000 1.213 98 C CA -0.045 58.957 59.018 -0.026 0.000 2.363 98 C CB 0.821 28.445 27.740 -0.194 0.000 2.397 98 C HN 1.002 nan 8.230 nan 0.000 0.573 99 D N 0.000 120.449 120.400 0.081 0.000 6.856 99 D HA 0.000 4.641 4.640 0.001 0.000 0.175 99 D CA 0.000 54.072 54.000 0.121 0.000 0.868 99 D CB 0.000 40.918 40.800 0.197 0.000 0.688 99 D HN 0.000 nan 8.370 nan 0.000 0.683