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 3n53_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKKILIIDQQ DFSRIELKNF LDSEYLVIES KNEKEALEQI DHHHPDLVIL DATA SEQUENCE DXDXXXXXXX NLCLKLXXXX XXXXVPLILL FSXXXXXXXX XXXXXXADDY DATA SEQUENCE LTKPFNRNDL LSRIEIHLRT QN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.898 176.870 0.046 0.000 1.165 1 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 1 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 2 K N 2.691 123.160 120.400 0.114 0.000 2.326 2 K HA 0.312 4.631 4.320 -0.001 0.000 0.275 2 K C -0.427 176.288 176.600 0.192 0.000 1.018 2 K CA -0.238 56.158 56.287 0.182 0.000 0.962 2 K CB 1.046 33.724 32.500 0.296 0.000 0.953 2 K HN 0.434 nan 8.250 nan 0.000 0.475 3 K N 2.732 123.193 120.400 0.102 0.000 2.183 3 K HA 0.452 4.771 4.320 -0.001 0.000 0.274 3 K C -0.032 176.581 176.600 0.021 0.000 1.009 3 K CA -0.365 55.961 56.287 0.065 0.000 0.888 3 K CB 0.983 33.511 32.500 0.047 0.000 1.078 3 K HN 0.400 nan 8.250 nan 0.000 0.459 4 I N 3.728 124.295 120.570 -0.005 0.000 2.465 4 I HA 0.237 4.406 4.170 -0.001 0.000 0.291 4 I C -1.109 174.992 176.117 -0.026 0.000 1.014 4 I CA -1.208 60.052 61.300 -0.067 0.000 1.093 4 I CB 1.691 39.589 38.000 -0.169 0.000 1.267 4 I HN 0.354 nan 8.210 nan 0.000 0.431 5 L N 8.073 129.278 121.223 -0.029 0.000 2.282 5 L HA 0.598 4.937 4.340 -0.001 0.000 0.288 5 L C -0.852 176.002 176.870 -0.027 0.000 1.033 5 L CA 0.047 54.881 54.840 -0.010 0.000 0.807 5 L CB 0.989 43.044 42.059 -0.007 0.000 1.209 5 L HN 0.392 nan 8.230 nan 0.000 0.423 6 I N 6.393 126.957 120.570 -0.011 0.000 2.359 6 I HA 0.362 4.532 4.170 -0.001 0.000 0.294 6 I C -0.505 175.607 176.117 -0.008 0.000 0.987 6 I CA -0.369 60.923 61.300 -0.014 0.000 1.225 6 I CB 1.414 39.414 38.000 0.001 0.000 1.366 6 I HN 0.526 nan 8.210 nan 0.000 0.466 7 I N 5.599 126.160 120.570 -0.014 0.000 2.405 7 I HA 0.319 4.489 4.170 -0.001 0.000 0.280 7 I C -1.071 175.047 176.117 0.002 0.000 1.027 7 I CA -0.178 61.118 61.300 -0.007 0.000 1.161 7 I CB 1.134 39.125 38.000 -0.015 0.000 1.300 7 I HN 0.494 nan 8.210 nan 0.000 0.463 8 D N 4.586 124.994 120.400 0.012 0.000 2.891 8 D HA 0.077 4.717 4.640 -0.001 0.000 0.224 8 D C 0.286 176.604 176.300 0.031 0.000 1.321 8 D CA -0.448 53.566 54.000 0.024 0.000 0.929 8 D CB 1.931 42.748 40.800 0.029 0.000 1.551 8 D HN 0.482 nan 8.370 nan 0.000 0.574 9 Q N 1.954 121.775 119.800 0.034 0.000 2.119 9 Q HA -0.075 4.264 4.340 -0.001 0.000 0.201 9 Q C -0.073 175.955 176.000 0.047 0.000 0.972 9 Q CA 0.815 56.639 55.803 0.035 0.000 0.847 9 Q CB 0.284 29.042 28.738 0.033 0.000 0.903 9 Q HN 0.469 nan 8.270 nan 0.000 0.433 10 Q N 1.933 121.769 119.800 0.059 0.000 2.307 10 Q HA -0.008 4.331 4.340 -0.001 0.000 0.261 10 Q C 0.071 176.126 176.000 0.091 0.000 1.051 10 Q CA 0.201 56.053 55.803 0.083 0.000 0.911 10 Q CB 1.265 30.063 28.738 0.100 0.000 1.227 10 Q HN 0.321 nan 8.270 nan 0.000 0.418 11 D N 2.098 122.556 120.400 0.096 0.000 2.087 11 D HA -0.196 4.443 4.640 -0.001 0.000 0.192 11 D C 1.421 177.785 176.300 0.106 0.000 0.993 11 D CA 1.139 55.193 54.000 0.090 0.000 0.828 11 D CB -0.196 40.657 40.800 0.090 0.000 0.968 11 D HN 0.509 nan 8.370 nan 0.000 0.448 12 F N 1.485 121.449 119.950 0.023 0.000 2.091 12 F HA -0.261 4.266 4.527 0.001 0.000 0.299 12 F C 2.632 178.449 175.800 0.029 0.000 1.103 12 F CA 1.782 59.796 58.000 0.023 0.000 1.228 12 F CB -0.343 38.667 39.000 0.016 0.000 0.984 12 F HN -0.138 nan 8.300 nan 0.000 0.477 13 S N -0.294 115.472 115.700 0.111 0.000 2.383 13 S HA -0.184 4.285 4.470 -0.001 0.000 0.227 13 S C 2.315 176.903 174.600 -0.020 0.000 1.026 13 S CA 1.235 59.458 58.200 0.038 0.000 0.981 13 S CB -0.418 62.861 63.200 0.131 0.000 0.818 13 S HN 0.497 nan 8.310 nan 0.000 0.472 14 R N 0.310 120.813 120.500 0.005 0.000 2.066 14 R HA -0.006 4.333 4.340 -0.001 0.000 0.232 14 R C 2.059 178.346 176.300 -0.021 0.000 1.131 14 R CA 1.601 57.705 56.100 0.006 0.000 0.955 14 R CB -0.302 30.011 30.300 0.022 0.000 0.851 14 R HN 0.378 nan 8.270 nan 0.000 0.432 15 I N 1.211 121.745 120.570 -0.059 0.000 2.286 15 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 15 I C 2.234 178.287 176.117 -0.106 0.000 1.115 15 I CA 1.306 62.563 61.300 -0.072 0.000 1.392 15 I CB -1.170 36.778 38.000 -0.087 0.000 1.065 15 I HN 0.261 nan 8.210 nan 0.000 0.418 16 E N 1.379 121.451 120.200 -0.214 0.000 2.038 16 E HA -0.250 4.099 4.350 -0.001 0.000 0.195 16 E C 2.120 178.699 176.600 -0.035 0.000 1.000 16 E CA 1.376 57.646 56.400 -0.218 0.000 0.803 16 E CB -0.403 29.075 29.700 -0.370 0.000 0.750 16 E HN 0.278 nan 8.360 nan 0.000 0.448 17 L N 0.827 122.059 121.223 0.016 0.000 2.141 17 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 17 L C 2.152 179.116 176.870 0.157 0.000 1.094 17 L CA 1.794 56.714 54.840 0.133 0.000 0.763 17 L CB -0.490 41.646 42.059 0.129 0.000 0.908 17 L HN 0.055 nan 8.230 nan 0.000 0.437 18 K N -0.264 120.182 120.400 0.076 0.000 2.001 18 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 18 K C 1.787 178.429 176.600 0.071 0.000 1.048 18 K CA 1.586 57.911 56.287 0.063 0.000 0.932 18 K CB -0.241 32.276 32.500 0.030 0.000 0.715 18 K HN 0.408 nan 8.250 nan 0.000 0.437 19 N N 0.618 119.352 118.700 0.057 0.000 2.272 19 N HA -0.169 4.571 4.740 -0.001 0.000 0.185 19 N C 1.580 177.154 175.510 0.107 0.000 1.014 19 N CA 0.855 53.939 53.050 0.055 0.000 0.870 19 N CB -0.426 38.077 38.487 0.028 0.000 0.975 19 N HN 0.198 nan 8.380 nan 0.000 0.433 20 F N 1.307 121.257 119.950 -0.000 0.000 2.163 20 F HA 0.070 4.597 4.527 -0.001 0.000 0.297 20 F C 1.845 177.679 175.800 0.057 0.000 1.094 20 F CA 0.931 58.943 58.000 0.020 0.000 1.290 20 F CB -0.205 38.809 39.000 0.023 0.000 1.017 20 F HN -0.089 nan 8.300 nan 0.000 0.483 21 L N -0.397 120.811 121.223 -0.025 0.000 2.492 21 L HA -0.048 4.291 4.340 -0.001 0.000 0.223 21 L C 1.752 178.633 176.870 0.018 0.000 1.132 21 L CA 0.352 55.169 54.840 -0.038 0.000 0.850 21 L CB -0.704 41.404 42.059 0.082 0.000 0.966 21 L HN -0.004 nan 8.230 nan 0.000 0.454 22 D N 0.367 120.766 120.400 -0.002 0.000 2.182 22 D HA -0.175 4.464 4.640 -0.001 0.000 0.201 22 D C 2.360 178.634 176.300 -0.042 0.000 0.986 22 D CA 1.754 55.752 54.000 -0.003 0.000 0.847 22 D CB 0.094 40.894 40.800 -0.001 0.000 0.942 22 D HN 0.341 nan 8.370 nan 0.000 0.467 23 S N -0.457 115.191 115.700 -0.087 0.000 2.447 23 S HA -0.094 4.376 4.470 -0.001 0.000 0.233 23 S C 1.447 175.955 174.600 -0.154 0.000 1.006 23 S CA 0.846 58.979 58.200 -0.111 0.000 0.957 23 S CB -0.036 63.086 63.200 -0.129 0.000 0.773 23 S HN 0.327 nan 8.310 nan 0.000 0.507 24 E N -1.320 118.760 120.200 -0.200 0.000 2.639 24 E HA 0.295 4.644 4.350 -0.001 0.000 0.225 24 E C -0.972 175.260 176.600 -0.613 0.000 0.921 24 E CA -0.123 56.035 56.400 -0.404 0.000 1.184 24 E CB 0.759 30.145 29.700 -0.524 0.000 1.160 24 E HN 0.549 nan 8.360 nan 0.000 0.547 25 Y N -0.157 120.100 120.300 -0.072 0.000 2.609 25 Y HA 0.384 4.933 4.550 -0.001 0.000 0.342 25 Y C -0.724 175.150 175.900 -0.042 0.000 1.058 25 Y CA -1.308 56.762 58.100 -0.050 0.000 1.055 25 Y CB 1.271 39.705 38.460 -0.043 0.000 1.292 25 Y HN -0.132 nan 8.280 nan 0.000 0.476 26 L N 2.633 123.947 121.223 0.152 0.000 2.268 26 L HA 0.466 4.805 4.340 -0.001 0.000 0.289 26 L C -0.946 175.963 176.870 0.064 0.000 1.064 26 L CA -0.432 54.444 54.840 0.061 0.000 0.824 26 L CB 0.115 42.188 42.059 0.023 0.000 1.202 26 L HN 0.401 nan 8.230 nan 0.000 0.433 27 V N 6.784 126.729 119.914 0.051 0.000 2.407 27 V HA 0.422 4.541 4.120 -0.001 0.000 0.278 27 V C 0.427 176.542 176.094 0.036 0.000 1.037 27 V CA -0.437 61.887 62.300 0.041 0.000 0.900 27 V CB 1.306 33.155 31.823 0.043 0.000 0.983 27 V HN 0.529 nan 8.190 nan 0.000 0.459 28 I N 4.005 124.600 120.570 0.042 0.000 2.562 28 I HA 0.520 4.689 4.170 -0.001 0.000 0.301 28 I C 0.020 176.167 176.117 0.050 0.000 1.003 28 I CA -0.545 60.797 61.300 0.069 0.000 1.127 28 I CB 1.981 40.053 38.000 0.121 0.000 1.304 28 I HN 0.583 nan 8.210 nan 0.000 0.446 29 E N 3.312 123.544 120.200 0.053 0.000 2.212 29 E HA 0.600 4.950 4.350 -0.001 0.000 0.268 29 E C -1.170 175.448 176.600 0.030 0.000 0.902 29 E CA -0.604 55.817 56.400 0.035 0.000 0.779 29 E CB 2.280 32.000 29.700 0.032 0.000 1.172 29 E HN 0.682 nan 8.360 nan 0.000 0.409 30 S N 1.344 117.055 115.700 0.018 0.000 2.588 30 S HA 0.414 4.883 4.470 -0.001 0.000 0.275 30 S C -0.063 174.544 174.600 0.011 0.000 1.130 30 S CA -0.921 57.285 58.200 0.010 0.000 0.855 30 S CB 2.132 65.330 63.200 -0.002 0.000 1.116 30 S HN 0.550 nan 8.310 nan 0.000 0.472 31 K N 0.652 121.059 120.400 0.011 0.000 2.402 31 K HA 0.236 4.556 4.320 -0.001 0.000 0.203 31 K C 0.145 176.752 176.600 0.011 0.000 1.077 31 K CA -0.014 56.282 56.287 0.015 0.000 1.051 31 K CB -0.051 32.461 32.500 0.019 0.000 0.907 31 K HN 0.858 nan 8.250 nan 0.000 0.554 32 N N -1.676 117.027 118.700 0.005 0.000 3.277 32 N HA -0.050 4.689 4.740 -0.001 0.000 0.278 32 N C 0.112 175.618 175.510 -0.007 0.000 1.544 32 N CA -0.589 52.462 53.050 0.002 0.000 0.869 32 N CB 0.952 39.441 38.487 0.003 0.000 1.584 32 N HN -0.127 nan 8.380 nan 0.000 0.564 33 E N 0.817 121.012 120.200 -0.009 0.000 2.038 33 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 33 E C 1.716 178.302 176.600 -0.024 0.000 1.000 33 E CA 1.464 57.854 56.400 -0.016 0.000 0.803 33 E CB -0.015 29.677 29.700 -0.013 0.000 0.750 33 E HN 0.561 nan 8.360 nan 0.000 0.448 34 K N 0.536 120.925 120.400 -0.018 0.000 2.044 34 K HA -0.261 4.059 4.320 -0.001 0.000 0.210 34 K C 2.099 178.682 176.600 -0.028 0.000 1.049 34 K CA 1.913 58.187 56.287 -0.022 0.000 0.927 34 K CB -0.121 32.371 32.500 -0.012 0.000 0.713 34 K HN 0.184 nan 8.250 nan 0.000 0.443 35 E N -0.291 119.897 120.200 -0.020 0.000 2.031 35 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 35 E C 1.963 178.541 176.600 -0.037 0.000 0.994 35 E CA 1.025 57.414 56.400 -0.019 0.000 0.800 35 E CB -0.136 29.561 29.700 -0.006 0.000 0.752 35 E HN 0.468 nan 8.360 nan 0.000 0.447 36 A N 1.076 123.875 122.820 -0.036 0.000 1.892 36 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 36 A C 2.172 179.708 177.584 -0.080 0.000 1.188 36 A CA 1.325 53.334 52.037 -0.047 0.000 0.631 36 A CB -0.796 18.181 19.000 -0.037 0.000 0.822 36 A HN 0.219 nan 8.150 nan 0.000 0.447 37 L N -0.910 120.263 121.223 -0.083 0.000 2.131 37 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 37 L C 2.601 179.359 176.870 -0.187 0.000 1.092 37 L CA 1.587 56.359 54.840 -0.114 0.000 0.759 37 L CB -0.606 41.401 42.059 -0.087 0.000 0.903 37 L HN 0.503 nan 8.230 nan 0.000 0.435 38 E N -0.545 119.553 120.200 -0.170 0.000 2.047 38 E HA -0.206 4.143 4.350 -0.001 0.000 0.191 38 E C 2.299 178.671 176.600 -0.381 0.000 0.987 38 E CA 0.757 56.999 56.400 -0.264 0.000 0.799 38 E CB -0.015 29.645 29.700 -0.067 0.000 0.752 38 E HN 0.408 nan 8.360 nan 0.000 0.449 39 Q N 0.591 120.274 119.800 -0.196 0.000 2.096 39 Q HA -0.146 4.194 4.340 -0.001 0.000 0.204 39 Q C 2.305 178.171 176.000 -0.223 0.000 0.982 39 Q CA 1.151 56.847 55.803 -0.179 0.000 0.850 39 Q CB -0.327 28.377 28.738 -0.057 0.000 0.901 39 Q HN 0.406 nan 8.270 nan 0.000 0.422 40 I N 0.821 121.263 120.570 -0.214 0.000 2.208 40 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 40 I C 1.538 177.393 176.117 -0.437 0.000 1.097 40 I CA 1.384 62.547 61.300 -0.229 0.000 1.363 40 I CB -0.294 37.603 38.000 -0.172 0.000 1.051 40 I HN 0.101 nan 8.210 nan 0.000 0.413 41 D N -0.368 119.728 120.400 -0.507 0.000 2.178 41 D HA -0.158 4.482 4.640 -0.001 0.000 0.202 41 D C 2.054 178.001 176.300 -0.587 0.000 0.974 41 D CA 1.156 54.792 54.000 -0.607 0.000 0.841 41 D CB -0.029 40.425 40.800 -0.576 0.000 0.953 41 D HN 0.398 nan 8.370 nan 0.000 0.478 42 H N -1.964 116.928 119.070 -0.297 0.000 2.582 42 H HA 0.208 4.763 4.556 -0.001 0.000 0.269 42 H C 1.021 176.327 175.328 -0.035 0.000 0.962 42 H CA 0.763 56.685 56.048 -0.210 0.000 1.230 42 H CB 0.128 29.688 29.762 -0.337 0.000 1.445 42 H HN 0.427 nan 8.280 nan 0.000 0.528 43 H N -0.916 118.158 119.070 0.007 0.000 3.170 43 H HA 0.090 4.646 4.556 -0.001 0.000 0.264 43 H C -0.279 175.121 175.328 0.119 0.000 1.113 43 H CA -0.369 55.729 56.048 0.082 0.000 1.194 43 H CB 0.661 30.456 29.762 0.055 0.000 1.553 43 H HN 0.251 nan 8.280 nan 0.000 0.538 44 H N 1.003 120.140 119.070 0.112 0.000 2.387 44 H HA -0.119 4.437 4.556 -0.001 0.000 0.315 44 H C -2.378 172.982 175.328 0.053 0.000 0.955 44 H CA -0.110 55.971 56.048 0.055 0.000 1.046 44 H CB -1.140 28.649 29.762 0.045 0.000 1.615 44 H HN 0.456 nan 8.280 nan 0.000 0.346 45 P HA -0.034 nan 4.420 nan 0.000 0.271 45 P C 0.327 177.661 177.300 0.056 0.000 1.233 45 P CA -0.133 63.009 63.100 0.071 0.000 0.789 45 P CB 1.031 32.750 31.700 0.033 0.000 0.951 46 D N -0.351 120.070 120.400 0.036 0.000 2.367 46 D HA 0.191 4.830 4.640 -0.001 0.000 0.207 46 D C 0.523 176.821 176.300 -0.004 0.000 1.034 46 D CA 0.624 54.640 54.000 0.028 0.000 0.861 46 D CB 0.560 41.384 40.800 0.040 0.000 0.943 46 D HN 0.221 nan 8.370 nan 0.000 0.515 47 L N 0.079 121.282 121.223 -0.035 0.000 2.612 47 L HA 0.314 4.653 4.340 -0.001 0.000 0.256 47 L C -2.028 174.789 176.870 -0.089 0.000 0.949 47 L CA -0.611 54.183 54.840 -0.077 0.000 0.867 47 L CB 2.380 44.367 42.059 -0.119 0.000 1.417 47 L HN -0.379 nan 8.230 nan 0.000 0.414 48 V N 4.774 124.626 119.914 -0.103 0.000 2.531 48 V HA 0.509 4.628 4.120 -0.001 0.000 0.301 48 V C -0.290 175.729 176.094 -0.124 0.000 1.034 48 V CA -0.338 61.905 62.300 -0.095 0.000 0.865 48 V CB 1.817 33.595 31.823 -0.075 0.000 0.995 48 V HN 0.504 nan 8.190 nan 0.000 0.424 49 I N 5.801 126.305 120.570 -0.110 0.000 2.330 49 I HA 0.411 4.580 4.170 -0.001 0.000 0.289 49 I C -0.871 175.194 176.117 -0.085 0.000 1.001 49 I CA -0.566 60.660 61.300 -0.123 0.000 1.193 49 I CB 1.629 39.556 38.000 -0.121 0.000 1.345 49 I HN 0.404 nan 8.210 nan 0.000 0.461 50 L N 7.328 128.502 121.223 -0.082 0.000 2.319 50 L HA 0.505 4.844 4.340 -0.001 0.000 0.281 50 L C -0.335 176.525 176.870 -0.017 0.000 1.005 50 L CA 0.080 54.895 54.840 -0.042 0.000 0.828 50 L CB 1.184 43.222 42.059 -0.034 0.000 1.227 50 L HN 0.481 nan 8.230 nan 0.000 0.415 62 L N 2.573 123.794 121.223 -0.004 0.000 2.081 62 L HA -0.013 4.326 4.340 -0.001 0.000 0.212 62 L C 2.158 179.023 176.870 -0.010 0.000 1.080 62 L CA 1.837 56.673 54.840 -0.007 0.000 0.754 62 L CB -0.608 41.449 42.059 -0.004 0.000 0.893 62 L HN 0.419 nan 8.230 nan 0.000 0.433 63 C N -1.181 118.116 119.300 -0.005 0.000 2.436 63 C HA -0.154 4.305 4.460 -0.001 0.000 0.277 63 C C 2.633 177.616 174.990 -0.012 0.000 1.241 63 C CA 0.782 59.794 59.018 -0.009 0.000 1.721 63 C CB -1.095 26.646 27.740 0.003 0.000 2.043 63 C HN 0.546 nan 8.230 nan 0.000 0.472 64 L N 1.173 122.393 121.223 -0.005 0.000 2.083 64 L HA -0.102 4.237 4.340 -0.001 0.000 0.209 64 L C 2.393 179.256 176.870 -0.011 0.000 1.083 64 L CA 1.657 56.494 54.840 -0.006 0.000 0.752 64 L CB -0.969 41.089 42.059 -0.002 0.000 0.899 64 L HN 0.243 nan 8.230 nan 0.000 0.433 65 K N -0.327 120.066 120.400 -0.012 0.000 2.207 65 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 65 K C 0.720 177.308 176.600 -0.021 0.000 1.046 65 K CA 1.168 57.445 56.287 -0.016 0.000 0.929 65 K CB -0.265 32.225 32.500 -0.017 0.000 0.720 65 K HN -0.014 nan 8.250 nan 0.000 0.463 76 P HA 0.348 nan 4.420 nan 0.000 0.275 76 P C -0.873 176.352 177.300 -0.125 0.000 1.227 76 P CA -0.315 62.760 63.100 -0.041 0.000 0.781 76 P CB 1.764 33.474 31.700 0.016 0.000 0.906 77 L N 4.384 125.514 121.223 -0.154 0.000 2.298 77 L HA 0.459 4.799 4.340 -0.001 0.000 0.284 77 L C -0.276 176.435 176.870 -0.265 0.000 1.013 77 L CA -0.940 53.795 54.840 -0.174 0.000 0.824 77 L CB 0.690 42.673 42.059 -0.126 0.000 1.221 77 L HN 0.323 nan 8.230 nan 0.000 0.418 78 I N 5.283 125.687 120.570 -0.278 0.000 2.321 78 I HA 0.226 4.395 4.170 -0.001 0.000 0.291 78 I C -0.677 175.306 176.117 -0.224 0.000 0.998 78 I CA -0.732 60.378 61.300 -0.316 0.000 1.227 78 I CB 1.665 39.465 38.000 -0.334 0.000 1.368 78 I HN 0.370 nan 8.210 nan 0.000 0.466 79 L N 7.544 128.642 121.223 -0.209 0.000 2.307 79 L HA 0.429 4.769 4.340 -0.001 0.000 0.282 79 L C -0.488 176.417 176.870 0.058 0.000 1.051 79 L CA -0.333 54.501 54.840 -0.009 0.000 0.804 79 L CB 1.172 43.313 42.059 0.137 0.000 1.197 79 L HN 0.352 nan 8.230 nan 0.000 0.431 80 L N 5.017 126.256 121.223 0.027 0.000 2.341 80 L HA 0.684 5.023 4.340 -0.001 0.000 0.278 80 L C -0.589 176.319 176.870 0.064 0.000 1.005 80 L CA -0.211 54.545 54.840 -0.140 0.000 0.818 80 L CB 1.231 43.140 42.059 -0.250 0.000 1.259 80 L HN 0.483 nan 8.230 nan 0.000 0.418 81 F N -0.501 119.452 119.950 0.004 0.000 2.685 81 F HA 0.818 5.344 4.527 -0.002 0.000 0.315 81 F C -0.053 175.770 175.800 0.039 0.000 1.126 81 F CA -0.933 57.084 58.000 0.028 0.000 0.950 81 F CB 0.941 39.962 39.000 0.036 0.000 1.360 81 F HN 0.243 nan 8.300 nan 0.000 0.469 98 D N 0.619 120.906 120.400 -0.189 0.000 2.277 98 D HA 0.160 4.799 4.640 -0.001 0.000 0.208 98 D C 0.159 176.411 176.300 -0.080 0.000 0.962 98 D CA 1.576 55.536 54.000 -0.068 0.000 0.865 98 D CB 0.452 41.272 40.800 0.033 0.000 0.939 98 D HN 0.535 nan 8.370 nan 0.000 0.510 99 D N -2.050 118.138 120.400 -0.353 0.000 2.622 99 D HA 0.235 4.874 4.640 -0.001 0.000 0.255 99 D C -1.648 174.317 176.300 -0.559 0.000 1.246 99 D CA -0.641 53.184 54.000 -0.291 0.000 0.795 99 D CB 1.247 41.964 40.800 -0.138 0.000 1.369 99 D HN -0.188 nan 8.370 nan 0.000 0.425 100 Y N 0.071 120.418 120.300 0.078 0.000 2.492 100 Y HA 0.640 5.189 4.550 -0.002 0.000 0.346 100 Y C -0.637 175.263 175.900 -0.001 0.000 0.997 100 Y CA -0.819 57.382 58.100 0.169 0.000 1.025 100 Y CB 1.815 40.505 38.460 0.383 0.000 1.263 100 Y HN 0.111 nan 8.280 nan 0.000 0.454 101 L N 2.384 123.554 121.223 -0.088 0.000 2.476 101 L HA 0.516 4.855 4.340 -0.001 0.000 0.269 101 L C -0.277 176.179 176.870 -0.689 0.000 0.965 101 L CA -0.640 54.019 54.840 -0.303 0.000 0.845 101 L CB 2.334 44.179 42.059 -0.356 0.000 1.259 101 L HN 0.730 nan 8.230 nan 0.000 0.403 102 T N -0.452 113.765 114.554 -0.562 0.000 2.856 102 T HA 0.526 4.876 4.350 -0.001 0.000 0.292 102 T C -0.006 174.577 174.700 -0.195 0.000 0.980 102 T CA -0.834 60.903 62.100 -0.606 0.000 1.091 102 T CB 0.728 69.423 68.868 -0.288 0.000 0.936 102 T HN 0.408 nan 8.240 nan 0.000 0.503 103 K N 3.702 124.028 120.400 -0.124 0.000 2.205 103 K HA 0.426 4.745 4.320 -0.001 0.000 0.279 103 K C -2.278 174.348 176.600 0.043 0.000 1.027 103 K CA -1.543 54.799 56.287 0.092 0.000 0.932 103 K CB 0.402 32.972 32.500 0.116 0.000 1.032 103 K HN 0.496 nan 8.250 nan 0.000 0.466 104 P HA 0.118 nan 4.420 nan 0.000 0.274 104 P C -1.115 176.222 177.300 0.062 0.000 1.231 104 P CA -0.345 62.761 63.100 0.011 0.000 0.790 104 P CB 0.337 31.996 31.700 -0.070 0.000 0.951 105 F N -1.595 118.299 119.950 -0.095 0.000 2.578 105 F HA 0.450 4.976 4.527 -0.002 0.000 0.311 105 F C -0.312 175.430 175.800 -0.097 0.000 1.094 105 F CA -1.474 56.469 58.000 -0.095 0.000 0.923 105 F CB 0.950 39.885 39.000 -0.110 0.000 1.230 105 F HN 0.190 nan 8.300 nan 0.000 0.450 106 N N 2.645 121.327 118.700 -0.030 0.000 2.454 106 N HA 0.033 4.772 4.740 -0.001 0.000 0.260 106 N C 0.871 176.339 175.510 -0.070 0.000 1.218 106 N CA -0.524 52.469 53.050 -0.094 0.000 0.904 106 N CB 0.700 39.186 38.487 -0.002 0.000 1.065 106 N HN 0.598 nan 8.380 nan 0.000 0.462 107 R N 2.836 123.188 120.500 -0.246 0.000 2.075 107 R HA -0.072 4.267 4.340 -0.001 0.000 0.232 107 R C 1.341 177.697 176.300 0.094 0.000 1.126 107 R CA 1.003 56.936 56.100 -0.279 0.000 0.963 107 R CB -0.953 28.856 30.300 -0.817 0.000 0.858 107 R HN 0.708 nan 8.270 nan 0.000 0.435 108 N N 1.166 119.930 118.700 0.106 0.000 2.166 108 N HA -0.187 4.552 4.740 -0.001 0.000 0.186 108 N C 1.374 176.981 175.510 0.163 0.000 1.019 108 N CA 1.477 54.634 53.050 0.178 0.000 0.856 108 N CB -0.265 38.288 38.487 0.111 0.000 0.993 108 N HN 0.296 nan 8.380 nan 0.000 0.426 109 D N 0.640 121.119 120.400 0.133 0.000 2.144 109 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 109 D C 2.024 178.416 176.300 0.154 0.000 0.978 109 D CA 0.344 54.420 54.000 0.127 0.000 0.833 109 D CB -0.010 40.856 40.800 0.111 0.000 0.961 109 D HN 0.047 nan 8.370 nan 0.000 0.470 110 L N 0.154 121.504 121.223 0.212 0.000 2.017 110 L HA -0.024 4.315 4.340 -0.001 0.000 0.208 110 L C 2.127 179.115 176.870 0.197 0.000 1.073 110 L CA 1.470 56.431 54.840 0.202 0.000 0.745 110 L CB -0.553 41.697 42.059 0.318 0.000 0.894 110 L HN 0.182 nan 8.230 nan 0.000 0.432 111 L N -1.229 120.160 121.223 0.277 0.000 2.127 111 L HA -0.219 4.120 4.340 -0.001 0.000 0.211 111 L C 2.698 179.669 176.870 0.169 0.000 1.089 111 L CA 1.473 56.453 54.840 0.234 0.000 0.757 111 L CB -0.591 41.615 42.059 0.244 0.000 0.899 111 L HN 0.420 nan 8.230 nan 0.000 0.434 112 S N -0.109 115.680 115.700 0.148 0.000 2.345 112 S HA -0.165 4.305 4.470 -0.001 0.000 0.220 112 S C 2.106 176.776 174.600 0.116 0.000 1.031 112 S CA 1.087 59.356 58.200 0.115 0.000 0.996 112 S CB -0.029 63.230 63.200 0.098 0.000 0.882 112 S HN 0.323 nan 8.310 nan 0.000 0.445 113 R N 0.273 120.851 120.500 0.129 0.000 2.096 113 R HA 0.032 4.371 4.340 -0.001 0.000 0.235 113 R C 2.320 178.758 176.300 0.231 0.000 1.127 113 R CA 1.661 57.875 56.100 0.189 0.000 0.968 113 R CB -0.484 29.917 30.300 0.170 0.000 0.861 113 R HN 0.465 nan 8.270 nan 0.000 0.440 114 I N 0.914 121.548 120.570 0.107 0.000 2.142 114 I HA -0.287 3.882 4.170 -0.001 0.000 0.240 114 I C 2.076 178.249 176.117 0.093 0.000 1.078 114 I CA 1.560 62.875 61.300 0.025 0.000 1.343 114 I CB -0.276 37.662 38.000 -0.104 0.000 1.046 114 I HN 0.228 nan 8.210 nan 0.000 0.405 115 E N 0.914 121.196 120.200 0.136 0.000 2.049 115 E HA -0.250 4.100 4.350 -0.001 0.000 0.198 115 E C 2.209 178.869 176.600 0.101 0.000 1.007 115 E CA 1.660 58.149 56.400 0.148 0.000 0.809 115 E CB -0.197 29.582 29.700 0.132 0.000 0.749 115 E HN 0.482 nan 8.360 nan 0.000 0.450 116 I N 0.261 120.878 120.570 0.078 0.000 2.226 116 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 116 I C 2.226 178.331 176.117 -0.020 0.000 1.100 116 I CA 1.386 62.694 61.300 0.013 0.000 1.374 116 I CB -0.384 37.599 38.000 -0.029 0.000 1.057 116 I HN 0.141 nan 8.210 nan 0.000 0.413 117 H N 0.564 119.635 119.070 0.002 0.000 2.353 117 H HA -0.106 4.449 4.556 -0.001 0.000 0.300 117 H C 2.242 177.567 175.328 -0.006 0.000 1.090 117 H CA 1.544 57.584 56.048 -0.012 0.000 1.327 117 H CB -0.046 29.695 29.762 -0.035 0.000 1.383 117 H HN 0.205 nan 8.280 nan 0.000 0.508 118 L N -0.120 121.177 121.223 0.124 0.000 2.005 118 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 118 L C 2.534 179.440 176.870 0.059 0.000 1.072 118 L CA 1.265 56.155 54.840 0.084 0.000 0.744 118 L CB -0.369 41.749 42.059 0.099 0.000 0.895 118 L HN 0.234 nan 8.230 nan 0.000 0.433 119 R N -0.420 120.111 120.500 0.051 0.000 2.112 119 R HA -0.206 4.133 4.340 -0.001 0.000 0.242 119 R C 2.230 178.539 176.300 0.014 0.000 1.137 119 R CA 2.152 58.269 56.100 0.029 0.000 0.944 119 R CB -1.169 29.142 30.300 0.019 0.000 0.857 119 R HN 0.342 nan 8.270 nan 0.000 0.435 120 T N 1.457 116.011 114.554 -0.000 0.000 2.680 120 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 120 T C 1.644 176.345 174.700 0.002 0.000 1.033 120 T CA 1.510 63.602 62.100 -0.014 0.000 1.152 120 T CB -0.161 68.677 68.868 -0.050 0.000 0.859 120 T HN 0.304 nan 8.240 nan 0.000 0.452 121 Q N 0.884 120.695 119.800 0.018 0.000 2.451 121 Q HA 0.179 4.518 4.340 -0.001 0.000 0.206 121 Q C 0.811 176.822 176.000 0.017 0.000 0.947 121 Q CA 0.099 55.914 55.803 0.020 0.000 0.937 121 Q CB -0.313 28.443 28.738 0.030 0.000 1.025 121 Q HN 0.539 nan 8.270 nan 0.000 0.511 122 N N 0.000 118.710 118.700 0.017 0.000 1.763 122 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 122 N CA 0.000 53.059 53.050 0.015 0.000 0.885 122 N CB 0.000 38.496 38.487 0.016 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667