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 3mgr_1_D DATA FIRST_RESID 24 DATA SEQUENCE KKRRKTRKES YAIYVYKVLK QVHPDTGISS KAMSIMNSFV NDVFERIAGE DATA SEQUENCE ASRLAHYNKR STITSREIQT AVRLLLPGEL AKHAVSEGTK AVTKYTSAK 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.595 176.600 -0.008 0.000 0.988 24 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 24 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 25 K N 1.999 122.395 120.400 -0.008 0.000 2.300 25 K HA 0.383 4.704 4.320 0.001 0.000 0.264 25 K C -0.440 176.156 176.600 -0.007 0.000 1.083 25 K CA -0.675 55.608 56.287 -0.007 0.000 0.958 25 K CB 1.103 33.599 32.500 -0.007 0.000 1.318 25 K HN 0.542 nan 8.250 nan 0.000 0.448 26 R N 2.193 122.689 120.500 -0.006 0.000 3.109 26 R HA -0.263 4.078 4.340 0.001 0.000 0.241 26 R C -0.710 175.586 176.300 -0.007 0.000 0.882 26 R CA 0.101 56.197 56.100 -0.006 0.000 0.604 26 R CB -0.982 29.315 30.300 -0.005 0.000 1.040 26 R HN 0.630 nan 8.270 nan 0.000 0.480 27 R N 1.595 122.090 120.500 -0.008 0.000 3.972 27 R HA -0.235 4.106 4.340 0.001 0.000 0.133 27 R C -0.316 175.978 176.300 -0.009 0.000 0.492 27 R CA 1.710 57.805 56.100 -0.009 0.000 0.819 27 R CB 0.204 30.499 30.300 -0.009 0.000 1.090 27 R HN 0.366 nan 8.270 nan 0.000 0.252 28 K N 4.406 124.800 120.400 -0.010 0.000 2.472 28 K HA -0.034 4.287 4.320 0.001 0.000 0.280 28 K C -0.433 176.159 176.600 -0.013 0.000 1.028 28 K CA 0.652 56.932 56.287 -0.011 0.000 1.045 28 K CB 0.314 32.807 32.500 -0.012 0.000 0.902 28 K HN 0.760 nan 8.250 nan 0.000 0.478 29 T N 2.685 117.232 114.554 -0.013 0.000 2.928 29 T HA 0.048 4.399 4.350 0.001 0.000 0.305 29 T C 0.172 174.861 174.700 -0.018 0.000 1.035 29 T CA -0.573 61.519 62.100 -0.015 0.000 1.145 29 T CB 0.241 69.100 68.868 -0.014 0.000 0.963 29 T HN 0.692 nan 8.240 nan 0.000 0.545 30 R N 1.006 121.494 120.500 -0.021 0.000 2.570 30 R HA 0.362 4.703 4.340 0.001 0.000 0.277 30 R C -0.272 176.010 176.300 -0.030 0.000 1.039 30 R CA -0.787 55.297 56.100 -0.026 0.000 1.065 30 R CB 0.210 30.493 30.300 -0.027 0.000 0.964 30 R HN 0.383 nan 8.270 nan 0.000 0.428 31 K N 3.334 123.715 120.400 -0.032 0.000 2.347 31 K HA 0.072 4.393 4.320 0.001 0.000 0.262 31 K C -0.717 175.855 176.600 -0.046 0.000 1.052 31 K CA -0.595 55.671 56.287 -0.036 0.000 0.946 31 K CB 0.605 33.090 32.500 -0.026 0.000 1.220 31 K HN 0.791 nan 8.250 nan 0.000 0.450 32 E N 1.764 121.925 120.200 -0.064 0.000 2.373 32 E HA 0.406 4.757 4.350 0.001 0.000 0.263 32 E C -0.535 176.003 176.600 -0.104 0.000 1.073 32 E CA -0.644 55.704 56.400 -0.088 0.000 0.894 32 E CB 0.960 30.591 29.700 -0.115 0.000 1.008 32 E HN 0.474 nan 8.360 nan 0.000 0.420 33 S N 1.220 116.855 115.700 -0.108 0.000 2.625 33 S HA 0.214 4.685 4.470 0.001 0.000 0.271 33 S C -0.454 174.100 174.600 -0.076 0.000 1.161 33 S CA -0.875 57.271 58.200 -0.090 0.000 0.820 33 S CB 0.277 63.484 63.200 0.012 0.000 1.137 33 S HN 0.583 nan 8.310 nan 0.000 0.470 34 Y N 0.852 121.226 120.300 0.125 0.000 2.529 34 Y HA 0.291 4.842 4.550 0.002 0.000 0.290 34 Y C 2.536 178.559 175.900 0.206 0.000 1.177 34 Y CA 0.370 58.619 58.100 0.248 0.000 1.305 34 Y CB -0.539 38.020 38.460 0.165 0.000 1.047 34 Y HN 0.868 nan 8.280 nan 0.000 0.522 35 A N 1.306 124.245 122.820 0.199 0.000 1.915 35 A HA -0.280 4.041 4.320 0.001 0.000 0.220 35 A C 2.144 179.766 177.584 0.063 0.000 1.198 35 A CA 2.450 54.557 52.037 0.116 0.000 0.647 35 A CB -1.152 17.873 19.000 0.041 0.000 0.825 35 A HN 0.677 nan 8.150 nan 0.000 0.456 36 I N -4.438 116.056 120.570 -0.127 0.000 2.546 36 I HA -0.138 4.033 4.170 0.001 0.000 0.255 36 I C 2.192 178.195 176.117 -0.190 0.000 1.163 36 I CA 1.277 62.438 61.300 -0.232 0.000 1.457 36 I CB -0.523 37.225 38.000 -0.421 0.000 1.092 36 I HN 0.345 nan 8.210 nan 0.000 0.434 37 Y N 1.157 121.552 120.300 0.159 0.000 2.269 37 Y HA 0.019 4.569 4.550 0.000 0.000 0.294 37 Y C 2.709 178.700 175.900 0.151 0.000 1.120 37 Y CA 0.818 59.011 58.100 0.156 0.000 1.159 37 Y CB -0.675 37.894 38.460 0.182 0.000 1.024 37 Y HN -0.093 nan 8.280 nan 0.000 0.532 38 V N -0.408 119.689 119.914 0.305 0.000 2.343 38 V HA -0.341 3.780 4.120 0.001 0.000 0.247 38 V C 2.030 178.228 176.094 0.174 0.000 1.051 38 V CA 2.025 64.455 62.300 0.216 0.000 1.036 38 V CB -0.835 31.113 31.823 0.209 0.000 0.654 38 V HN 0.446 nan 8.190 nan 0.000 0.451 39 Y N 1.087 121.425 120.300 0.064 0.000 2.165 39 Y HA -0.266 4.285 4.550 0.001 0.000 0.286 39 Y C 2.508 178.429 175.900 0.036 0.000 1.155 39 Y CA 1.955 60.075 58.100 0.033 0.000 1.164 39 Y CB -0.164 38.296 38.460 -0.001 0.000 0.978 39 Y HN 0.184 nan 8.280 nan 0.000 0.513 40 K N -0.908 119.549 120.400 0.094 0.000 2.057 40 K HA -0.144 4.177 4.320 0.001 0.000 0.207 40 K C 1.953 178.545 176.600 -0.013 0.000 1.049 40 K CA 1.649 57.957 56.287 0.036 0.000 0.931 40 K CB -0.395 32.173 32.500 0.114 0.000 0.714 40 K HN 0.171 nan 8.250 nan 0.000 0.440 41 V N 1.597 121.529 119.914 0.029 0.000 2.427 41 V HA -0.208 3.913 4.120 0.001 0.000 0.248 41 V C 2.125 178.192 176.094 -0.044 0.000 1.051 41 V CA 1.249 63.555 62.300 0.011 0.000 1.048 41 V CB -0.359 31.495 31.823 0.051 0.000 0.666 41 V HN 0.263 nan 8.190 nan 0.000 0.456 42 L N 0.365 121.543 121.223 -0.075 0.000 2.017 42 L HA -0.125 4.216 4.340 0.001 0.000 0.208 42 L C 2.404 179.185 176.870 -0.148 0.000 1.073 42 L CA 1.970 56.748 54.840 -0.103 0.000 0.745 42 L CB -0.754 41.228 42.059 -0.129 0.000 0.894 42 L HN 0.135 nan 8.230 nan 0.000 0.432 43 K N -0.319 119.933 120.400 -0.247 0.000 2.211 43 K HA -0.151 4.170 4.320 0.001 0.000 0.203 43 K C 2.040 178.576 176.600 -0.107 0.000 1.050 43 K CA 1.418 57.586 56.287 -0.198 0.000 0.945 43 K CB -0.310 32.046 32.500 -0.239 0.000 0.732 43 K HN 0.605 nan 8.250 nan 0.000 0.451 44 Q N 0.496 120.241 119.800 -0.092 0.000 2.084 44 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 44 Q C 2.233 178.168 176.000 -0.109 0.000 0.978 44 Q CA 1.796 57.554 55.803 -0.075 0.000 0.844 44 Q CB -0.131 28.574 28.738 -0.055 0.000 0.898 44 Q HN 0.309 nan 8.270 nan 0.000 0.426 45 V N -3.304 116.518 119.914 -0.154 0.000 2.685 45 V HA 0.045 4.166 4.120 0.001 0.000 0.244 45 V C 0.623 176.451 176.094 -0.443 0.000 1.054 45 V CA 0.784 62.901 62.300 -0.306 0.000 1.076 45 V CB 0.073 31.684 31.823 -0.353 0.000 0.725 45 V HN 0.234 nan 8.190 nan 0.000 0.467 46 H N 0.687 119.722 119.070 -0.058 0.000 2.761 46 H HA 0.401 4.958 4.556 0.001 0.000 0.263 46 H C -2.367 172.921 175.328 -0.066 0.000 1.292 46 H CA -1.818 54.198 56.048 -0.053 0.000 1.540 46 H CB 1.551 31.284 29.762 -0.049 0.000 1.569 46 H HN 0.254 nan 8.280 nan 0.000 0.510 47 P HA -0.106 nan 4.420 nan 0.000 0.219 47 P C 0.729 178.028 177.300 -0.001 0.000 1.146 47 P CA 1.214 64.310 63.100 -0.007 0.000 0.808 47 P CB 0.572 32.268 31.700 -0.007 0.000 0.779 48 D N -2.423 117.989 120.400 0.021 0.000 2.395 48 D HA 0.066 4.707 4.640 0.001 0.000 0.213 48 D C 0.092 176.395 176.300 0.005 0.000 1.110 48 D CA 0.465 54.472 54.000 0.012 0.000 0.835 48 D CB 0.051 40.859 40.800 0.012 0.000 0.965 48 D HN 0.098 nan 8.370 nan 0.000 0.505 49 T N 0.486 115.042 114.554 0.004 0.000 2.806 49 T HA 0.523 4.874 4.350 0.001 0.000 0.290 49 T C 0.693 175.393 174.700 0.000 0.000 0.966 49 T CA -0.532 61.560 62.100 -0.013 0.000 1.060 49 T CB 1.968 70.811 68.868 -0.042 0.000 0.927 49 T HN -0.010 nan 8.240 nan 0.000 0.485 50 G N 1.512 110.326 108.800 0.023 0.000 2.537 50 G HA2 0.712 4.673 3.960 0.001 0.000 0.297 50 G HA3 0.712 4.673 3.960 0.001 0.000 0.297 50 G C -1.010 173.929 174.900 0.065 0.000 1.310 50 G CA -0.603 44.540 45.100 0.071 0.000 1.027 50 G HN 0.778 nan 8.290 nan 0.000 0.505 51 I N -0.206 120.428 120.570 0.107 0.000 2.607 51 I HA 0.375 4.546 4.170 0.001 0.000 0.290 51 I C 0.387 176.549 176.117 0.074 0.000 1.129 51 I CA -0.733 60.618 61.300 0.085 0.000 1.042 51 I CB 2.030 40.095 38.000 0.108 0.000 1.242 51 I HN 0.689 nan 8.210 nan 0.000 0.421 52 S N 3.862 119.590 115.700 0.047 0.000 2.600 52 S HA 0.138 4.609 4.470 0.001 0.000 0.265 52 S C 1.212 175.834 174.600 0.037 0.000 1.325 52 S CA 0.159 58.380 58.200 0.035 0.000 1.002 52 S CB 1.471 64.684 63.200 0.022 0.000 0.921 52 S HN 0.783 nan 8.310 nan 0.000 0.554 53 S N 1.556 117.272 115.700 0.026 0.000 2.423 53 S HA -0.072 4.399 4.470 0.001 0.000 0.231 53 S C 1.553 176.170 174.600 0.029 0.000 1.014 53 S CA 0.661 58.876 58.200 0.025 0.000 0.965 53 S CB -0.510 62.697 63.200 0.012 0.000 0.785 53 S HN 0.776 nan 8.310 nan 0.000 0.495 54 K N 1.516 121.931 120.400 0.025 0.000 2.057 54 K HA 0.124 4.444 4.320 0.001 0.000 0.206 54 K C 2.533 179.152 176.600 0.032 0.000 1.050 54 K CA 1.075 57.378 56.287 0.026 0.000 0.935 54 K CB -0.475 32.036 32.500 0.019 0.000 0.715 54 K HN 0.470 nan 8.250 nan 0.000 0.439 55 A N 1.122 123.961 122.820 0.032 0.000 1.902 55 A HA -0.196 4.125 4.320 0.001 0.000 0.217 55 A C 2.091 179.707 177.584 0.053 0.000 1.181 55 A CA 1.520 53.579 52.037 0.035 0.000 0.623 55 A CB -0.401 18.617 19.000 0.030 0.000 0.818 55 A HN 0.255 nan 8.150 nan 0.000 0.443 56 M N -0.216 119.422 119.600 0.064 0.000 2.213 56 M HA -0.066 4.414 4.480 0.001 0.000 0.263 56 M C 2.190 178.543 176.300 0.088 0.000 1.062 56 M CA 1.988 57.339 55.300 0.085 0.000 1.105 56 M CB -0.573 32.077 32.600 0.084 0.000 1.385 56 M HN 0.358 nan 8.290 nan 0.000 0.417 57 S N 0.076 115.817 115.700 0.069 0.000 2.356 57 S HA -0.091 4.380 4.470 0.001 0.000 0.223 57 S C 1.858 176.507 174.600 0.082 0.000 1.032 57 S CA 1.439 59.680 58.200 0.069 0.000 1.005 57 S CB -0.358 62.872 63.200 0.049 0.000 0.867 57 S HN 0.538 nan 8.310 nan 0.000 0.449 58 I N 2.044 122.657 120.570 0.072 0.000 2.145 58 I HA -0.203 3.968 4.170 0.001 0.000 0.244 58 I C 2.393 178.589 176.117 0.131 0.000 1.075 58 I CA 1.514 62.864 61.300 0.083 0.000 1.332 58 I CB -1.431 36.598 38.000 0.049 0.000 1.033 58 I HN 0.393 nan 8.210 nan 0.000 0.410 59 M N 0.140 119.818 119.600 0.129 0.000 2.159 59 M HA -0.196 4.285 4.480 0.001 0.000 0.263 59 M C 2.063 178.498 176.300 0.226 0.000 1.063 59 M CA 1.515 56.931 55.300 0.192 0.000 1.110 59 M CB -1.737 30.956 32.600 0.155 0.000 1.374 59 M HN 0.317 nan 8.290 nan 0.000 0.411 60 N N 0.357 119.165 118.700 0.180 0.000 2.142 60 N HA -0.083 4.658 4.740 0.001 0.000 0.186 60 N C 1.594 177.196 175.510 0.153 0.000 1.023 60 N CA 1.725 54.889 53.050 0.189 0.000 0.852 60 N CB -0.029 38.561 38.487 0.173 0.000 0.998 60 N HN 0.173 nan 8.380 nan 0.000 0.424 61 S N -0.349 115.431 115.700 0.135 0.000 2.383 61 S HA -0.117 4.354 4.470 0.001 0.000 0.229 61 S C 1.584 176.257 174.600 0.122 0.000 1.030 61 S CA 0.988 59.256 58.200 0.113 0.000 1.002 61 S CB -0.537 62.728 63.200 0.108 0.000 0.829 61 S HN 0.505 nan 8.310 nan 0.000 0.467 62 F N 2.642 122.606 119.950 0.023 0.000 2.084 62 F HA -0.106 4.422 4.527 0.002 0.000 0.296 62 F C 2.097 177.885 175.800 -0.019 0.000 1.111 62 F CA 1.082 59.086 58.000 0.006 0.000 1.224 62 F CB -0.773 38.229 39.000 0.004 0.000 0.991 62 F HN -0.026 nan 8.300 nan 0.000 0.471 63 V N 1.433 121.141 119.914 -0.343 0.000 2.295 63 V HA -0.340 3.781 4.120 0.001 0.000 0.246 63 V C 2.348 178.238 176.094 -0.340 0.000 1.049 63 V CA 2.185 64.164 62.300 -0.535 0.000 1.024 63 V CB -1.001 30.417 31.823 -0.675 0.000 0.648 63 V HN 0.388 nan 8.190 nan 0.000 0.447 64 N N 0.306 118.929 118.700 -0.128 0.000 2.043 64 N HA -0.212 4.528 4.740 0.001 0.000 0.193 64 N C 1.716 177.249 175.510 0.038 0.000 1.037 64 N CA 1.990 55.044 53.050 0.008 0.000 0.851 64 N CB -0.593 37.928 38.487 0.056 0.000 1.027 64 N HN 0.567 nan 8.380 nan 0.000 0.422 65 D N 0.788 121.182 120.400 -0.010 0.000 2.103 65 D HA -0.117 4.524 4.640 0.001 0.000 0.190 65 D C 1.946 178.220 176.300 -0.042 0.000 0.997 65 D CA 1.005 55.003 54.000 -0.003 0.000 0.833 65 D CB -0.179 40.627 40.800 0.010 0.000 0.961 65 D HN -0.021 nan 8.370 nan 0.000 0.447 66 V N 0.298 120.104 119.914 -0.179 0.000 2.407 66 V HA -0.182 3.939 4.120 0.001 0.000 0.248 66 V C 2.227 178.255 176.094 -0.110 0.000 1.055 66 V CA 1.651 63.831 62.300 -0.200 0.000 1.049 66 V CB -0.808 30.756 31.823 -0.432 0.000 0.662 66 V HN 0.258 nan 8.190 nan 0.000 0.455 67 F N 1.476 121.297 119.950 -0.215 0.000 2.063 67 F HA -0.284 4.243 4.527 0.001 0.000 0.298 67 F C 2.395 178.146 175.800 -0.081 0.000 1.109 67 F CA 2.471 60.392 58.000 -0.133 0.000 1.212 67 F CB -0.130 38.814 39.000 -0.094 0.000 0.973 67 F HN 0.203 nan 8.300 nan 0.000 0.480 68 E N -0.192 120.117 120.200 0.182 0.000 2.072 68 E HA -0.179 4.172 4.350 0.001 0.000 0.191 68 E C 2.299 178.872 176.600 -0.045 0.000 0.985 68 E CA 1.144 57.604 56.400 0.101 0.000 0.801 68 E CB -0.173 29.617 29.700 0.149 0.000 0.750 68 E HN 0.438 nan 8.360 nan 0.000 0.452 69 R N 0.437 120.911 120.500 -0.043 0.000 2.083 69 R HA -0.121 4.220 4.340 0.001 0.000 0.237 69 R C 2.398 178.638 176.300 -0.101 0.000 1.137 69 R CA 1.237 57.303 56.100 -0.057 0.000 0.951 69 R CB -0.387 29.890 30.300 -0.039 0.000 0.851 69 R HN 0.216 nan 8.270 nan 0.000 0.434 70 I N 0.547 121.028 120.570 -0.149 0.000 2.252 70 I HA -0.212 3.959 4.170 0.001 0.000 0.245 70 I C 2.625 178.605 176.117 -0.227 0.000 1.102 70 I CA 1.092 62.287 61.300 -0.176 0.000 1.385 70 I CB -0.372 37.513 38.000 -0.192 0.000 1.064 70 I HN 0.177 nan 8.210 nan 0.000 0.414 71 A N 0.902 123.518 122.820 -0.341 0.000 1.933 71 A HA -0.102 4.218 4.320 0.001 0.000 0.218 71 A C 2.426 179.897 177.584 -0.189 0.000 1.175 71 A CA 1.827 53.658 52.037 -0.344 0.000 0.628 71 A CB -1.359 17.311 19.000 -0.551 0.000 0.814 71 A HN 0.453 nan 8.150 nan 0.000 0.444 72 G N -0.391 108.326 108.800 -0.138 0.000 2.421 72 G HA2 -0.183 3.778 3.960 0.001 0.000 0.216 72 G HA3 -0.183 3.778 3.960 0.001 0.000 0.216 72 G C 1.397 176.238 174.900 -0.098 0.000 1.171 72 G CA 0.909 45.957 45.100 -0.087 0.000 0.775 72 G HN 0.513 nan 8.290 nan 0.000 0.543 73 E N 1.014 121.154 120.200 -0.100 0.000 2.077 73 E HA -0.121 4.230 4.350 0.001 0.000 0.193 73 E C 2.966 179.487 176.600 -0.131 0.000 0.989 73 E CA 1.063 57.404 56.400 -0.098 0.000 0.800 73 E CB -0.521 29.136 29.700 -0.072 0.000 0.746 73 E HN 0.367 nan 8.360 nan 0.000 0.452 74 A N 1.344 124.083 122.820 -0.134 0.000 1.865 74 A HA -0.225 4.096 4.320 0.001 0.000 0.217 74 A C 2.450 179.945 177.584 -0.149 0.000 1.191 74 A CA 2.138 54.092 52.037 -0.138 0.000 0.623 74 A CB -0.872 18.039 19.000 -0.148 0.000 0.826 74 A HN 0.266 nan 8.150 nan 0.000 0.444 75 S N -0.727 114.895 115.700 -0.129 0.000 2.369 75 S HA -0.277 4.194 4.470 0.001 0.000 0.225 75 S C 2.213 176.771 174.600 -0.071 0.000 1.043 75 S CA 1.986 60.140 58.200 -0.078 0.000 1.074 75 S CB -0.364 62.825 63.200 -0.018 0.000 0.962 75 S HN 0.595 nan 8.310 nan 0.000 0.433 76 R N 0.088 120.474 120.500 -0.191 0.000 2.083 76 R HA -0.030 4.311 4.340 0.001 0.000 0.237 76 R C 2.468 178.244 176.300 -0.873 0.000 1.137 76 R CA 1.705 57.487 56.100 -0.530 0.000 0.951 76 R CB -0.556 29.421 30.300 -0.538 0.000 0.851 76 R HN 0.422 nan 8.270 nan 0.000 0.434 77 L N -0.090 120.839 121.223 -0.490 0.000 1.990 77 L HA -0.274 4.066 4.340 0.001 0.000 0.213 77 L C 2.617 179.382 176.870 -0.175 0.000 1.072 77 L CA 1.608 56.285 54.840 -0.271 0.000 0.755 77 L CB -0.565 41.419 42.059 -0.126 0.000 0.889 77 L HN 0.310 nan 8.230 nan 0.000 0.432 78 A N -1.034 121.676 122.820 -0.184 0.000 1.873 78 A HA -0.287 4.034 4.320 0.001 0.000 0.218 78 A C 2.137 179.619 177.584 -0.171 0.000 1.193 78 A CA 1.881 53.809 52.037 -0.181 0.000 0.629 78 A CB -0.988 17.863 19.000 -0.248 0.000 0.826 78 A HN 0.493 nan 8.150 nan 0.000 0.447 79 H N -1.618 117.376 119.070 -0.128 0.000 2.290 79 H HA -0.177 4.380 4.556 0.002 0.000 0.298 79 H C 2.059 177.433 175.328 0.076 0.000 1.087 79 H CA 1.997 58.015 56.048 -0.049 0.000 1.291 79 H CB -0.644 29.076 29.762 -0.071 0.000 1.369 79 H HN 0.781 nan 8.280 nan 0.000 0.492 80 Y N 0.725 121.090 120.300 0.108 0.000 2.298 80 Y HA -0.165 4.386 4.550 0.002 0.000 0.287 80 Y C 1.833 177.750 175.900 0.029 0.000 1.164 80 Y CA 0.386 58.518 58.100 0.054 0.000 1.229 80 Y CB 0.044 38.523 38.460 0.032 0.000 0.977 80 Y HN 0.248 nan 8.280 nan 0.000 0.538 81 N N -0.035 118.762 118.700 0.161 0.000 2.203 81 N HA 0.027 4.768 4.740 0.001 0.000 0.207 81 N C -0.060 175.476 175.510 0.043 0.000 1.130 81 N CA 0.208 53.307 53.050 0.081 0.000 0.861 81 N CB 0.562 39.078 38.487 0.048 0.000 1.005 81 N HN 0.093 nan 8.380 nan 0.000 0.507 82 K N 0.279 120.709 120.400 0.050 0.000 3.160 82 K HA -0.154 4.167 4.320 0.001 0.000 0.280 82 K C -0.575 176.015 176.600 -0.017 0.000 1.154 82 K CA 0.628 56.931 56.287 0.027 0.000 0.822 82 K CB -0.837 31.683 32.500 0.033 0.000 1.239 82 K HN 0.130 nan 8.250 nan 0.000 0.489 83 R N 0.049 120.518 120.500 -0.052 0.000 2.349 83 R HA 0.222 4.563 4.340 0.001 0.000 0.299 83 R C 1.106 177.325 176.300 -0.135 0.000 1.027 83 R CA 0.292 56.346 56.100 -0.077 0.000 0.958 83 R CB 1.339 31.594 30.300 -0.075 0.000 1.047 83 R HN 0.290 nan 8.270 nan 0.000 0.468 84 S N -0.362 115.275 115.700 -0.105 0.000 2.556 84 S HA 0.083 4.554 4.470 0.001 0.000 0.216 84 S C 0.246 174.781 174.600 -0.108 0.000 0.970 84 S CA -0.265 57.863 58.200 -0.121 0.000 0.912 84 S CB 0.365 63.524 63.200 -0.068 0.000 0.790 84 S HN 0.442 nan 8.310 nan 0.000 0.504 85 T N 2.575 117.071 114.554 -0.097 0.000 2.792 85 T HA 0.545 4.896 4.350 0.001 0.000 0.280 85 T C -0.438 174.208 174.700 -0.091 0.000 0.990 85 T CA -0.494 61.559 62.100 -0.078 0.000 0.960 85 T CB 1.388 70.225 68.868 -0.053 0.000 0.939 85 T HN 0.219 nan 8.240 nan 0.000 0.439 86 I N 4.189 124.705 120.570 -0.090 0.000 2.301 86 I HA 0.256 4.427 4.170 0.001 0.000 0.292 86 I C 1.287 177.359 176.117 -0.075 0.000 1.046 86 I CA -0.326 60.919 61.300 -0.093 0.000 1.282 86 I CB 0.668 38.606 38.000 -0.103 0.000 1.409 86 I HN 0.732 nan 8.210 nan 0.000 0.484 87 T N 0.813 115.326 114.554 -0.068 0.000 2.893 87 T HA 0.204 4.555 4.350 0.001 0.000 0.279 87 T C 1.270 175.932 174.700 -0.063 0.000 0.991 87 T CA -0.136 61.930 62.100 -0.057 0.000 0.950 87 T CB 1.440 70.282 68.868 -0.042 0.000 1.223 87 T HN 0.536 nan 8.240 nan 0.000 0.585 88 S N -0.697 114.969 115.700 -0.056 0.000 2.474 88 S HA -0.089 4.382 4.470 0.001 0.000 0.235 88 S C 1.974 176.544 174.600 -0.049 0.000 0.997 88 S CA 0.473 58.639 58.200 -0.058 0.000 0.949 88 S CB -0.614 62.556 63.200 -0.051 0.000 0.766 88 S HN 0.730 nan 8.310 nan 0.000 0.517 89 R N 0.798 121.272 120.500 -0.042 0.000 2.115 89 R HA 0.021 4.362 4.340 0.001 0.000 0.226 89 R C 1.904 178.177 176.300 -0.044 0.000 1.100 89 R CA 1.253 57.332 56.100 -0.036 0.000 0.980 89 R CB -0.069 30.214 30.300 -0.028 0.000 0.875 89 R HN 0.384 nan 8.270 nan 0.000 0.445 90 E N 0.438 120.604 120.200 -0.057 0.000 2.047 90 E HA -0.127 4.224 4.350 0.001 0.000 0.191 90 E C 1.814 178.368 176.600 -0.078 0.000 0.987 90 E CA 0.936 57.294 56.400 -0.069 0.000 0.799 90 E CB -0.070 29.578 29.700 -0.087 0.000 0.752 90 E HN 0.218 nan 8.360 nan 0.000 0.449 91 I N 0.984 121.503 120.570 -0.085 0.000 2.208 91 I HA -0.296 3.875 4.170 0.001 0.000 0.245 91 I C 2.460 178.534 176.117 -0.071 0.000 1.097 91 I CA 1.495 62.739 61.300 -0.094 0.000 1.363 91 I CB -1.225 36.715 38.000 -0.099 0.000 1.051 91 I HN 0.261 nan 8.210 nan 0.000 0.413 92 Q N 0.806 120.573 119.800 -0.055 0.000 2.050 92 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 92 Q C 2.159 178.138 176.000 -0.035 0.000 0.980 92 Q CA 2.727 58.506 55.803 -0.040 0.000 0.840 92 Q CB -0.006 28.714 28.738 -0.030 0.000 0.898 92 Q HN 0.463 nan 8.270 nan 0.000 0.424 93 T N 0.650 115.183 114.554 -0.034 0.000 2.746 93 T HA -0.102 4.248 4.350 0.001 0.000 0.267 93 T C 1.846 176.529 174.700 -0.029 0.000 1.039 93 T CA 1.183 63.269 62.100 -0.025 0.000 1.142 93 T CB -0.509 68.348 68.868 -0.019 0.000 0.866 93 T HN 0.484 nan 8.240 nan 0.000 0.444 94 A N 1.107 123.899 122.820 -0.046 0.000 1.940 94 A HA -0.088 4.233 4.320 0.001 0.000 0.219 94 A C 2.584 180.140 177.584 -0.047 0.000 1.176 94 A CA 1.468 53.473 52.037 -0.054 0.000 0.631 94 A CB -1.101 17.848 19.000 -0.085 0.000 0.814 94 A HN 0.366 nan 8.150 nan 0.000 0.446 95 V N -0.131 119.754 119.914 -0.047 0.000 2.343 95 V HA -0.259 3.862 4.120 0.001 0.000 0.247 95 V C 2.643 178.725 176.094 -0.020 0.000 1.051 95 V CA 2.219 64.497 62.300 -0.036 0.000 1.036 95 V CB -0.775 31.028 31.823 -0.034 0.000 0.654 95 V HN 0.531 nan 8.190 nan 0.000 0.451 96 R N -0.459 120.030 120.500 -0.019 0.000 2.092 96 R HA -0.038 4.303 4.340 0.001 0.000 0.231 96 R C 2.281 178.577 176.300 -0.006 0.000 1.119 96 R CA 1.205 57.298 56.100 -0.012 0.000 0.970 96 R CB -0.382 29.911 30.300 -0.011 0.000 0.864 96 R HN 0.418 nan 8.270 nan 0.000 0.440 97 L N 0.265 121.484 121.223 -0.006 0.000 2.093 97 L HA -0.176 4.165 4.340 0.001 0.000 0.208 97 L C 2.313 179.183 176.870 0.001 0.000 1.085 97 L CA 0.825 55.666 54.840 0.001 0.000 0.755 97 L CB -0.257 41.805 42.059 0.005 0.000 0.904 97 L HN 0.162 nan 8.230 nan 0.000 0.435 98 L N -1.011 120.209 121.223 -0.006 0.000 2.168 98 L HA 0.126 4.467 4.340 0.001 0.000 0.203 98 L C 0.793 177.667 176.870 0.007 0.000 1.078 98 L CA 1.012 55.850 54.840 -0.003 0.000 0.780 98 L CB 0.237 42.286 42.059 -0.017 0.000 0.939 98 L HN -0.037 nan 8.230 nan 0.000 0.451 99 L N 0.783 122.009 121.223 0.006 0.000 2.343 99 L HA 0.389 4.730 4.340 0.001 0.000 0.275 99 L C -2.026 174.854 176.870 0.016 0.000 1.056 99 L CA -2.082 52.769 54.840 0.018 0.000 0.804 99 L CB 0.526 42.597 42.059 0.021 0.000 1.203 99 L HN -0.008 nan 8.230 nan 0.000 0.440 100 P HA 0.147 nan 4.420 nan 0.000 0.276 100 P C 0.728 178.034 177.300 0.009 0.000 1.244 100 P CA -0.256 62.853 63.100 0.016 0.000 0.801 100 P CB 0.780 32.492 31.700 0.021 0.000 1.006 101 G N 1.990 110.790 108.800 -0.000 0.000 3.898 101 G HA2 -0.380 3.581 3.960 0.001 0.000 0.267 101 G HA3 -0.380 3.581 3.960 0.001 0.000 0.267 101 G C 1.230 176.114 174.900 -0.027 0.000 0.909 101 G CA 1.045 46.137 45.100 -0.013 0.000 0.790 101 G HN 0.557 nan 8.290 nan 0.000 1.411 102 E N 0.457 120.644 120.200 -0.022 0.000 2.150 102 E HA 0.000 4.351 4.350 0.001 0.000 0.193 102 E C 2.861 179.463 176.600 0.003 0.000 0.985 102 E CA 0.660 57.032 56.400 -0.045 0.000 0.814 102 E CB -0.288 29.411 29.700 -0.000 0.000 0.752 102 E HN 0.586 nan 8.360 nan 0.000 0.466 103 L N 0.343 121.596 121.223 0.050 0.000 2.093 103 L HA -0.133 4.208 4.340 0.001 0.000 0.208 103 L C 2.512 179.418 176.870 0.060 0.000 1.085 103 L CA 1.050 55.941 54.840 0.086 0.000 0.755 103 L CB -0.518 41.587 42.059 0.076 0.000 0.904 103 L HN 0.050 nan 8.230 nan 0.000 0.435 104 A N 0.401 123.234 122.820 0.020 0.000 1.845 104 A HA -0.217 4.104 4.320 0.001 0.000 0.215 104 A C 2.314 179.892 177.584 -0.010 0.000 1.195 104 A CA 1.677 53.717 52.037 0.005 0.000 0.616 104 A CB -0.417 18.579 19.000 -0.006 0.000 0.832 104 A HN 0.277 nan 8.150 nan 0.000 0.443 105 K N -1.068 119.299 120.400 -0.054 0.000 2.034 105 K HA -0.239 4.082 4.320 0.001 0.000 0.214 105 K C 2.074 178.624 176.600 -0.083 0.000 1.051 105 K CA 1.858 58.082 56.287 -0.105 0.000 0.931 105 K CB -0.535 31.843 32.500 -0.203 0.000 0.715 105 K HN 0.607 nan 8.250 nan 0.000 0.446 106 H N 0.073 119.144 119.070 0.003 0.000 2.326 106 H HA -0.020 4.537 4.556 0.001 0.000 0.301 106 H C 2.229 177.558 175.328 0.001 0.000 1.081 106 H CA 1.433 57.483 56.048 0.003 0.000 1.334 106 H CB -0.462 29.303 29.762 0.005 0.000 1.385 106 H HN 0.296 nan 8.280 nan 0.000 0.504 107 A N 0.843 123.738 122.820 0.124 0.000 1.873 107 A HA -0.171 4.150 4.320 0.001 0.000 0.218 107 A C 2.894 180.498 177.584 0.034 0.000 1.193 107 A CA 2.040 54.114 52.037 0.062 0.000 0.629 107 A CB -1.105 17.919 19.000 0.039 0.000 0.826 107 A HN 0.214 nan 8.150 nan 0.000 0.447 108 V N 0.012 119.939 119.914 0.022 0.000 2.250 108 V HA -0.306 3.814 4.120 0.001 0.000 0.250 108 V C 2.942 179.045 176.094 0.015 0.000 1.060 108 V CA 2.702 65.006 62.300 0.007 0.000 1.030 108 V CB -0.941 30.880 31.823 -0.005 0.000 0.643 108 V HN 0.773 nan 8.190 nan 0.000 0.445 109 S N -0.958 114.760 115.700 0.030 0.000 2.382 109 S HA -0.236 4.235 4.470 0.001 0.000 0.228 109 S C 1.945 176.568 174.600 0.039 0.000 1.027 109 S CA 1.819 60.042 58.200 0.039 0.000 0.991 109 S CB -0.336 62.902 63.200 0.064 0.000 0.823 109 S HN 0.693 nan 8.310 nan 0.000 0.469 110 E N 0.269 120.496 120.200 0.044 0.000 2.106 110 E HA -0.047 4.303 4.350 0.001 0.000 0.192 110 E C 2.278 178.887 176.600 0.015 0.000 0.984 110 E CA 1.087 57.505 56.400 0.029 0.000 0.806 110 E CB -0.715 29.002 29.700 0.027 0.000 0.750 110 E HN 0.693 nan 8.360 nan 0.000 0.458 111 G N 0.801 109.605 108.800 0.007 0.000 2.408 111 G HA2 -0.187 3.774 3.960 0.001 0.000 0.215 111 G HA3 -0.187 3.774 3.960 0.001 0.000 0.215 111 G C 1.660 176.557 174.900 -0.005 0.000 1.156 111 G CA 1.097 46.192 45.100 -0.008 0.000 0.793 111 G HN 0.175 nan 8.290 nan 0.000 0.535 112 T N 0.662 115.218 114.554 0.002 0.000 2.684 112 T HA -0.119 4.232 4.350 0.001 0.000 0.267 112 T C 2.206 176.917 174.700 0.017 0.000 1.036 112 T CA 1.560 63.665 62.100 0.007 0.000 1.148 112 T CB -0.172 68.701 68.868 0.008 0.000 0.863 112 T HN 0.397 nan 8.240 nan 0.000 0.436 113 K N 1.216 121.628 120.400 0.020 0.000 2.044 113 K HA -0.111 4.210 4.320 0.001 0.000 0.210 113 K C 2.480 179.100 176.600 0.034 0.000 1.049 113 K CA 1.475 57.777 56.287 0.026 0.000 0.927 113 K CB -0.373 32.142 32.500 0.025 0.000 0.713 113 K HN 0.292 nan 8.250 nan 0.000 0.443 114 A N 0.496 123.334 122.820 0.029 0.000 1.969 114 A HA -0.066 4.255 4.320 0.001 0.000 0.218 114 A C 2.193 179.816 177.584 0.064 0.000 1.169 114 A CA 1.426 53.487 52.037 0.040 0.000 0.635 114 A CB -0.366 18.644 19.000 0.016 0.000 0.810 114 A HN 0.199 nan 8.150 nan 0.000 0.445 115 V N -0.428 119.509 119.914 0.040 0.000 2.323 115 V HA -0.186 3.935 4.120 0.001 0.000 0.244 115 V C 2.733 178.891 176.094 0.106 0.000 1.041 115 V CA 2.359 64.693 62.300 0.056 0.000 1.025 115 V CB -1.228 30.601 31.823 0.010 0.000 0.656 115 V HN 0.591 nan 8.190 nan 0.000 0.451 116 T N -0.146 114.448 114.554 0.067 0.000 2.635 116 T HA -0.306 4.045 4.350 0.001 0.000 0.267 116 T C 1.939 176.680 174.700 0.068 0.000 1.040 116 T CA 2.065 64.200 62.100 0.059 0.000 1.156 116 T CB -0.268 68.622 68.868 0.037 0.000 0.863 116 T HN 0.406 nan 8.240 nan 0.000 0.430 117 K N -0.115 120.328 120.400 0.072 0.000 2.020 117 K HA -0.200 4.121 4.320 0.001 0.000 0.212 117 K C 2.247 178.900 176.600 0.088 0.000 1.050 117 K CA 1.720 58.047 56.287 0.068 0.000 0.929 117 K CB -0.408 32.132 32.500 0.066 0.000 0.714 117 K HN 0.465 nan 8.250 nan 0.000 0.443 118 Y N 1.401 121.703 120.300 0.002 0.000 2.207 118 Y HA -0.223 4.327 4.550 0.001 0.000 0.287 118 Y C 2.218 178.118 175.900 0.001 0.000 1.156 118 Y CA 2.269 60.370 58.100 0.002 0.000 1.182 118 Y CB -0.344 38.117 38.460 0.001 0.000 0.979 118 Y HN 0.267 nan 8.280 nan 0.000 0.521 119 T N -2.938 111.683 114.554 0.111 0.000 3.100 119 T HA -0.028 4.323 4.350 0.001 0.000 0.253 119 T C 1.800 176.481 174.700 -0.031 0.000 1.118 119 T CA 0.611 62.726 62.100 0.024 0.000 1.058 119 T CB -0.607 68.323 68.868 0.104 0.000 0.953 119 T HN 0.415 nan 8.240 nan 0.000 0.515 120 S N 1.037 116.722 115.700 -0.025 0.000 2.496 120 S HA 0.477 4.948 4.470 0.001 0.000 0.224 120 S C 1.090 175.657 174.600 -0.054 0.000 0.996 120 S CA -0.122 58.062 58.200 -0.026 0.000 0.927 120 S CB -0.444 62.753 63.200 -0.006 0.000 0.774 120 S HN 0.756 nan 8.310 nan 0.000 0.524 121 A N 1.601 124.363 122.820 -0.098 0.000 2.388 121 A HA 0.691 5.012 4.320 0.001 0.000 0.257 121 A C 0.303 177.816 177.584 -0.119 0.000 1.095 121 A CA -0.292 51.678 52.037 -0.112 0.000 0.791 121 A CB 0.061 18.973 19.000 -0.148 0.000 1.029 121 A HN 0.549 nan 8.150 nan 0.000 0.489 122 K N 0.000 120.351 120.400 -0.082 0.000 2.780 122 K HA 0.000 4.321 4.320 0.001 0.000 0.191 122 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 122 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543