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 1sar_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ICGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.327 176.300 0.044 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.820 40.800 0.034 0.000 0.688 2 V N 1.222 121.168 119.914 0.054 0.000 2.509 2 V HA 0.234 4.357 4.120 0.006 0.000 0.284 2 V C 1.200 177.363 176.094 0.114 0.000 1.047 2 V CA -0.057 62.307 62.300 0.107 0.000 0.952 2 V CB 1.601 33.506 31.823 0.137 0.000 0.988 2 V HN 0.666 nan 8.190 nan 0.000 0.469 3 S N 2.849 118.627 115.700 0.130 0.000 2.474 3 S HA 0.221 4.694 4.470 0.006 0.000 0.235 3 S C 0.759 175.414 174.600 0.091 0.000 0.997 3 S CA 0.919 59.178 58.200 0.099 0.000 0.949 3 S CB -0.059 63.194 63.200 0.088 0.000 0.766 3 S HN 1.245 nan 8.310 nan 0.000 0.517 4 G N -0.435 108.432 108.800 0.112 0.000 2.352 4 G HA2 0.283 4.246 3.960 0.006 0.000 0.283 4 G HA3 0.283 4.246 3.960 0.006 0.000 0.283 4 G C -1.393 173.573 174.900 0.109 0.000 1.308 4 G CA -0.804 44.351 45.100 0.092 0.000 0.892 4 G HN 0.039 nan 8.290 nan 0.000 0.504 5 T N -0.340 114.262 114.554 0.080 0.000 2.855 5 T HA 0.672 5.026 4.350 0.006 0.000 0.281 5 T C -0.882 173.848 174.700 0.050 0.000 1.007 5 T CA -0.394 61.747 62.100 0.070 0.000 1.009 5 T CB 1.891 70.788 68.868 0.048 0.000 0.983 5 T HN 1.232 nan 8.240 nan 0.000 0.455 6 V N 2.485 122.425 119.914 0.043 0.000 2.588 6 V HA 0.393 4.517 4.120 0.006 0.000 0.304 6 V C -0.250 175.836 176.094 -0.015 0.000 1.042 6 V CA -0.781 61.525 62.300 0.010 0.000 0.877 6 V CB 1.092 32.917 31.823 0.003 0.000 0.996 6 V HN 1.148 nan 8.190 nan 0.000 0.425 7 c N 6.067 124.652 118.600 -0.025 0.000 2.662 7 c HA 0.115 4.689 4.570 0.006 0.000 0.420 7 c C 1.783 175.839 174.090 -0.056 0.000 1.314 7 c CA -0.164 56.145 56.329 -0.032 0.000 1.963 7 c CB 0.411 42.905 42.510 -0.028 0.000 2.686 7 c HN 0.977 nan 8.230 nan 0.000 0.609 8 L N 4.159 125.351 121.223 -0.051 0.000 2.127 8 L HA -0.121 4.223 4.340 0.006 0.000 0.211 8 L C 2.589 179.415 176.870 -0.073 0.000 1.089 8 L CA 2.548 57.348 54.840 -0.066 0.000 0.757 8 L CB -0.695 41.337 42.059 -0.044 0.000 0.899 8 L HN 0.882 nan 8.230 nan 0.000 0.434 9 S N -1.114 114.553 115.700 -0.055 0.000 2.447 9 S HA -0.022 4.451 4.470 0.006 0.000 0.233 9 S C 1.902 176.467 174.600 -0.057 0.000 1.006 9 S CA 0.623 58.794 58.200 -0.048 0.000 0.957 9 S CB -0.632 62.547 63.200 -0.033 0.000 0.773 9 S HN 0.470 nan 8.310 nan 0.000 0.507 10 A N 0.598 123.376 122.820 -0.070 0.000 2.218 10 A HA 0.506 4.830 4.320 0.006 0.000 0.209 10 A C 0.869 178.381 177.584 -0.121 0.000 1.168 10 A CA -0.164 51.828 52.037 -0.076 0.000 0.804 10 A CB -0.251 18.710 19.000 -0.064 0.000 0.834 10 A HN 0.536 nan 8.150 nan 0.000 0.482 11 L N -0.006 121.118 121.223 -0.165 0.000 2.416 11 L HA 0.343 4.687 4.340 0.006 0.000 0.262 11 L C -2.209 174.560 176.870 -0.168 0.000 1.093 11 L CA -2.331 52.347 54.840 -0.271 0.000 0.801 11 L CB 0.419 42.233 42.059 -0.409 0.000 1.191 11 L HN -0.023 nan 8.230 nan 0.000 0.459 12 P HA -0.002 nan 4.420 nan 0.000 0.267 12 P C -2.013 175.263 177.300 -0.041 0.000 1.201 12 P CA -0.762 62.306 63.100 -0.053 0.000 0.775 12 P CB 0.000 31.702 31.700 0.002 0.000 0.854 13 P HA -0.165 nan 4.420 nan 0.000 0.219 13 P C 0.799 178.105 177.300 0.010 0.000 1.146 13 P CA 1.448 64.542 63.100 -0.009 0.000 0.808 13 P CB 0.095 31.794 31.700 -0.003 0.000 0.779 14 E N 0.151 120.371 120.200 0.032 0.000 2.333 14 E HA -0.072 4.282 4.350 0.006 0.000 0.198 14 E C 2.154 178.799 176.600 0.075 0.000 1.007 14 E CA 1.121 57.556 56.400 0.059 0.000 0.845 14 E CB -1.081 28.669 29.700 0.082 0.000 0.766 14 E HN 0.230 nan 8.360 nan 0.000 0.507 15 A N 0.315 123.171 122.820 0.059 0.000 1.902 15 A HA -0.216 4.108 4.320 0.006 0.000 0.217 15 A C 2.324 179.936 177.584 0.046 0.000 1.181 15 A CA 2.017 54.097 52.037 0.072 0.000 0.623 15 A CB -0.970 18.019 19.000 -0.018 0.000 0.818 15 A HN 0.267 nan 8.150 nan 0.000 0.443 16 T N 0.341 114.903 114.554 0.014 0.000 2.788 16 T HA -0.124 4.229 4.350 0.006 0.000 0.268 16 T C 1.464 176.174 174.700 0.017 0.000 1.044 16 T CA 1.534 63.637 62.100 0.006 0.000 1.139 16 T CB -0.418 68.446 68.868 -0.007 0.000 0.867 16 T HN 0.501 nan 8.240 nan 0.000 0.454 17 D N 1.053 121.471 120.400 0.031 0.000 2.117 17 D HA -0.062 4.582 4.640 0.006 0.000 0.197 17 D C 2.320 178.651 176.300 0.053 0.000 0.987 17 D CA 1.262 55.282 54.000 0.034 0.000 0.829 17 D CB -0.656 40.171 40.800 0.045 0.000 0.961 17 D HN 0.351 nan 8.370 nan 0.000 0.460 18 T N 1.411 116.017 114.554 0.087 0.000 2.777 18 T HA -0.042 4.312 4.350 0.006 0.000 0.266 18 T C 2.270 177.007 174.700 0.062 0.000 1.040 18 T CA 0.403 62.577 62.100 0.124 0.000 1.141 18 T CB -0.273 68.694 68.868 0.165 0.000 0.868 18 T HN 0.113 nan 8.240 nan 0.000 0.444 19 L N 1.212 122.455 121.223 0.035 0.000 2.079 19 L HA -0.157 4.187 4.340 0.006 0.000 0.210 19 L C 2.564 179.419 176.870 -0.024 0.000 1.081 19 L CA 1.035 55.871 54.840 -0.007 0.000 0.752 19 L CB -0.636 41.422 42.059 -0.003 0.000 0.896 19 L HN 0.245 nan 8.230 nan 0.000 0.433 20 N N 0.145 118.835 118.700 -0.016 0.000 2.084 20 N HA -0.140 4.604 4.740 0.006 0.000 0.190 20 N C 1.934 177.407 175.510 -0.062 0.000 1.030 20 N CA 1.223 54.252 53.050 -0.036 0.000 0.849 20 N CB -0.363 38.106 38.487 -0.030 0.000 1.012 20 N HN 0.298 nan 8.380 nan 0.000 0.423 21 L N 0.607 121.795 121.223 -0.058 0.000 2.131 21 L HA -0.050 4.294 4.340 0.006 0.000 0.210 21 L C 2.108 178.886 176.870 -0.153 0.000 1.092 21 L CA 0.670 55.406 54.840 -0.174 0.000 0.759 21 L CB -0.322 41.656 42.059 -0.134 0.000 0.903 21 L HN 0.099 nan 8.230 nan 0.000 0.435 22 I N -0.129 120.437 120.570 -0.006 0.000 2.252 22 I HA -0.263 3.911 4.170 0.006 0.000 0.245 22 I C 2.807 178.889 176.117 -0.058 0.000 1.102 22 I CA 1.065 62.327 61.300 -0.064 0.000 1.385 22 I CB -0.396 37.421 38.000 -0.305 0.000 1.064 22 I HN 0.188 nan 8.210 nan 0.000 0.414 23 A N 0.582 123.362 122.820 -0.066 0.000 1.883 23 A HA -0.245 4.079 4.320 0.006 0.000 0.217 23 A C 2.399 179.949 177.584 -0.057 0.000 1.186 23 A CA 2.364 54.368 52.037 -0.055 0.000 0.624 23 A CB -0.820 18.151 19.000 -0.049 0.000 0.822 23 A HN 0.518 nan 8.150 nan 0.000 0.444 24 S N -1.850 113.798 115.700 -0.087 0.000 2.593 24 S HA 0.139 4.612 4.470 0.006 0.000 0.217 24 S C 0.480 175.009 174.600 -0.117 0.000 0.966 24 S CA 0.964 59.102 58.200 -0.103 0.000 0.914 24 S CB -0.152 62.973 63.200 -0.125 0.000 0.776 24 S HN 0.555 nan 8.310 nan 0.000 0.523 25 D N 0.504 120.848 120.400 -0.094 0.000 2.800 25 D HA -0.034 4.610 4.640 0.006 0.000 0.232 25 D C 0.616 176.765 176.300 -0.252 0.000 1.137 25 D CA 1.523 55.517 54.000 -0.011 0.000 0.718 25 D CB -1.461 39.365 40.800 0.043 0.000 1.084 25 D HN 1.177 nan 8.370 nan 0.000 0.432 26 G N -1.362 106.968 108.800 -0.784 0.000 2.545 26 G HA2 -0.150 3.814 3.960 0.006 0.000 0.216 26 G HA3 -0.150 3.814 3.960 0.006 0.000 0.216 26 G C -2.495 172.111 174.900 -0.491 0.000 1.314 26 G CA -0.403 43.987 45.100 -1.182 0.000 0.906 26 G HN 0.390 nan 8.290 nan 0.000 0.563 27 P HA 0.558 nan 4.420 nan 0.000 0.271 27 P C -0.468 176.604 177.300 -0.379 0.000 1.216 27 P CA -0.151 62.769 63.100 -0.300 0.000 0.776 27 P CB 0.220 31.847 31.700 -0.122 0.000 0.881 28 F N 3.381 123.361 119.950 0.050 0.000 2.384 28 F HA 0.267 4.798 4.527 0.006 0.000 0.338 28 F C -0.493 175.324 175.800 0.029 0.000 1.103 28 F CA -1.659 56.388 58.000 0.080 0.000 1.157 28 F CB -0.177 38.922 39.000 0.165 0.000 1.167 28 F HN 0.344 nan 8.300 nan 0.000 0.529 29 P HA -0.144 nan 4.420 nan 0.000 0.217 29 P C -0.503 176.653 177.300 -0.240 0.000 1.150 29 P CA 1.509 64.553 63.100 -0.092 0.000 0.832 29 P CB 0.115 31.707 31.700 -0.181 0.000 0.787 30 Y N -0.236 120.167 120.300 0.170 0.000 2.446 30 Y HA 0.213 4.767 4.550 0.006 0.000 0.338 30 Y C 2.037 178.005 175.900 0.113 0.000 1.055 30 Y CA -0.478 57.692 58.100 0.117 0.000 1.101 30 Y CB 1.422 39.939 38.460 0.095 0.000 1.221 30 Y HN -0.174 nan 8.280 nan 0.000 0.460 31 S N -0.013 115.844 115.700 0.261 0.000 2.447 31 S HA -0.148 4.325 4.470 0.006 0.000 0.233 31 S C 1.190 175.868 174.600 0.130 0.000 1.006 31 S CA 1.008 59.309 58.200 0.168 0.000 0.957 31 S CB -0.028 63.248 63.200 0.127 0.000 0.773 31 S HN 0.696 nan 8.310 nan 0.000 0.507 32 Q N 1.339 121.220 119.800 0.134 0.000 2.403 32 Q HA 0.221 4.565 4.340 0.006 0.000 0.203 32 Q C -0.533 175.454 176.000 -0.022 0.000 0.932 32 Q CA 0.287 56.118 55.803 0.048 0.000 0.945 32 Q CB -0.267 28.491 28.738 0.034 0.000 1.045 32 Q HN 0.595 nan 8.270 nan 0.000 0.511 33 D N 0.094 120.499 120.400 0.009 0.000 2.389 33 D HA 0.221 4.865 4.640 0.006 0.000 0.247 33 D C 1.075 177.104 176.300 -0.451 0.000 1.128 33 D CA 0.941 54.813 54.000 -0.213 0.000 0.884 33 D CB 0.938 41.636 40.800 -0.169 0.000 1.194 33 D HN 0.318 nan 8.370 nan 0.000 0.441 34 G N 0.825 109.076 108.800 -0.915 0.000 2.157 34 G HA2 -0.243 3.721 3.960 0.006 0.000 0.248 34 G HA3 -0.243 3.721 3.960 0.006 0.000 0.248 34 G C 0.499 175.217 174.900 -0.303 0.000 0.979 34 G CA 0.361 45.001 45.100 -0.767 0.000 0.650 34 G HN 0.686 nan 8.290 nan 0.000 0.529 35 V N -1.006 118.780 119.914 -0.213 0.000 2.924 35 V HA 0.700 4.824 4.120 0.006 0.000 0.305 35 V C 1.299 177.399 176.094 0.010 0.000 1.073 35 V CA -0.617 61.658 62.300 -0.042 0.000 1.098 35 V CB 1.534 33.337 31.823 -0.033 0.000 1.000 35 V HN 0.697 nan 8.190 nan 0.000 0.484 36 V N 4.369 124.283 119.914 0.000 0.000 2.673 36 V HA 0.049 4.173 4.120 0.006 0.000 0.303 36 V C 0.208 176.212 176.094 -0.150 0.000 1.046 36 V CA 0.237 62.397 62.300 -0.233 0.000 1.126 36 V CB 0.121 31.686 31.823 -0.430 0.000 0.934 36 V HN 0.807 nan 8.190 nan 0.000 0.487 37 F N 4.391 124.174 119.950 -0.278 0.000 2.404 37 F HA 0.289 4.819 4.527 0.005 0.000 0.358 37 F C 1.247 176.916 175.800 -0.218 0.000 1.120 37 F CA -0.258 57.599 58.000 -0.238 0.000 1.144 37 F CB 1.013 39.899 39.000 -0.189 0.000 1.133 37 F HN 0.615 nan 8.300 nan 0.000 0.495 38 Q N 2.934 122.242 119.800 -0.820 0.000 2.311 38 Q HA -0.142 4.202 4.340 0.006 0.000 0.203 38 Q C 0.679 176.259 176.000 -0.699 0.000 0.954 38 Q CA 0.839 56.298 55.803 -0.572 0.000 0.885 38 Q CB -0.135 28.424 28.738 -0.299 0.000 0.963 38 Q HN 0.819 nan 8.270 nan 0.000 0.471 39 N N 0.756 118.610 118.700 -1.410 0.000 2.735 39 N HA -0.228 4.516 4.740 0.006 0.000 0.248 39 N C 0.511 175.801 175.510 -0.366 0.000 1.083 39 N CA 0.988 53.548 53.050 -0.815 0.000 0.703 39 N CB -0.574 37.655 38.487 -0.430 0.000 1.005 39 N HN 0.478 nan 8.380 nan 0.000 0.550 40 R N -0.591 119.682 120.500 -0.379 0.000 2.159 40 R HA -0.110 4.234 4.340 0.006 0.000 0.237 40 R C 0.460 176.694 176.300 -0.111 0.000 1.131 40 R CA 1.669 57.654 56.100 -0.192 0.000 0.982 40 R CB -0.208 29.992 30.300 -0.166 0.000 0.868 40 R HN 0.300 nan 8.270 nan 0.000 0.453 41 E N 0.794 120.947 120.200 -0.078 0.000 2.419 41 E HA 0.127 4.481 4.350 0.006 0.000 0.190 41 E C -0.164 176.425 176.600 -0.019 0.000 1.040 41 E CA -0.122 56.265 56.400 -0.021 0.000 0.900 41 E CB 0.585 30.299 29.700 0.023 0.000 1.054 41 E HN 0.219 nan 8.360 nan 0.000 0.462 42 S N 0.122 115.790 115.700 -0.054 0.000 3.581 42 S HA -0.149 4.325 4.470 0.006 0.000 0.354 42 S C 1.255 175.833 174.600 -0.037 0.000 1.059 42 S CA 0.584 58.754 58.200 -0.050 0.000 1.060 42 S CB -1.683 61.496 63.200 -0.035 0.000 0.908 42 S HN 0.251 nan 8.310 nan 0.000 0.475 43 V N -0.361 119.543 119.914 -0.017 0.000 2.379 43 V HA -0.017 4.107 4.120 0.006 0.000 0.245 43 V C 1.329 177.352 176.094 -0.118 0.000 1.044 43 V CA 1.500 63.807 62.300 0.013 0.000 1.036 43 V CB -0.227 31.713 31.823 0.196 0.000 0.664 43 V HN 0.534 nan 8.190 nan 0.000 0.453 44 L N 0.024 121.079 121.223 -0.280 0.000 2.399 44 L HA 0.360 4.704 4.340 0.006 0.000 0.265 44 L C -2.276 174.497 176.870 -0.162 0.000 1.089 44 L CA -1.934 52.649 54.840 -0.429 0.000 0.802 44 L CB 0.248 41.761 42.059 -0.910 0.000 1.180 44 L HN 0.012 nan 8.230 nan 0.000 0.454 45 P HA -0.030 nan 4.420 nan 0.000 0.265 45 P C -0.696 176.616 177.300 0.019 0.000 1.187 45 P CA 0.107 63.200 63.100 -0.011 0.000 0.766 45 P CB 0.267 31.971 31.700 0.006 0.000 0.820 46 T N 4.762 119.300 114.554 -0.026 0.000 2.902 46 T HA 0.121 4.474 4.350 0.006 0.000 0.301 46 T C 0.084 174.710 174.700 -0.123 0.000 1.012 46 T CA 0.140 62.217 62.100 -0.038 0.000 1.151 46 T CB -0.147 68.695 68.868 -0.043 0.000 0.946 46 T HN 0.343 nan 8.240 nan 0.000 0.542 47 Q N 1.331 121.045 119.800 -0.142 0.000 2.462 47 Q HA 0.367 4.711 4.340 0.006 0.000 0.285 47 Q C -0.540 175.365 176.000 -0.157 0.000 1.035 47 Q CA -0.750 54.852 55.803 -0.334 0.000 0.799 47 Q CB 2.202 30.381 28.738 -0.932 0.000 1.452 47 Q HN 0.612 nan 8.270 nan 0.000 0.404 48 S N 0.550 116.182 115.700 -0.113 0.000 2.569 48 S HA 0.016 4.490 4.470 0.006 0.000 0.274 48 S C -0.296 174.323 174.600 0.031 0.000 1.353 48 S CA -0.216 57.983 58.200 -0.001 0.000 1.023 48 S CB -0.021 63.193 63.200 0.025 0.000 0.876 48 S HN 0.468 nan 8.310 nan 0.000 0.540 49 Y N 1.514 121.796 120.300 -0.030 0.000 2.745 49 Y HA 0.324 4.876 4.550 0.003 0.000 0.335 49 Y C 1.246 177.131 175.900 -0.025 0.000 1.212 49 Y CA 1.293 59.374 58.100 -0.032 0.000 1.535 49 Y CB -0.544 37.891 38.460 -0.042 0.000 1.220 49 Y HN 0.864 nan 8.280 nan 0.000 0.531 50 G N 4.031 112.494 108.800 -0.562 0.000 2.229 50 G HA2 -0.345 3.619 3.960 0.006 0.000 0.189 50 G HA3 -0.345 3.619 3.960 0.006 0.000 0.189 50 G C 0.558 175.282 174.900 -0.294 0.000 1.000 50 G CA 0.171 45.021 45.100 -0.417 0.000 0.663 50 G HN 0.697 nan 8.290 nan 0.000 0.493 51 Y N 0.898 120.968 120.300 -0.384 0.000 2.263 51 Y HA 0.423 4.974 4.550 0.001 0.000 0.292 51 Y C 0.853 176.495 175.900 -0.429 0.000 1.130 51 Y CA 0.945 58.802 58.100 -0.404 0.000 1.179 51 Y CB 0.139 38.260 38.460 -0.565 0.000 0.998 51 Y HN 0.256 nan 8.280 nan 0.000 0.532 52 Y N 0.433 120.675 120.300 -0.098 0.000 2.420 52 Y HA 0.467 5.024 4.550 0.012 0.000 0.334 52 Y C -0.176 175.473 175.900 -0.419 0.000 1.094 52 Y CA -1.251 56.813 58.100 -0.059 0.000 1.126 52 Y CB 0.879 39.444 38.460 0.175 0.000 1.217 52 Y HN -0.062 nan 8.280 nan 0.000 0.462 53 H N 0.822 120.031 119.070 0.231 0.000 2.895 53 H HA 0.394 4.952 4.556 0.005 0.000 0.373 53 H C -1.112 174.168 175.328 -0.079 0.000 1.174 53 H CA -0.996 55.059 56.048 0.012 0.000 1.144 53 H CB 2.570 32.309 29.762 -0.039 0.000 1.793 53 H HN 0.777 nan 8.280 nan 0.000 0.551 54 E N 1.237 121.305 120.200 -0.220 0.000 2.312 54 E HA 0.561 4.914 4.350 0.006 0.000 0.267 54 E C -1.515 174.643 176.600 -0.737 0.000 0.894 54 E CA -0.890 55.370 56.400 -0.235 0.000 0.773 54 E CB 2.324 32.008 29.700 -0.026 0.000 1.241 54 E HN 0.361 nan 8.360 nan 0.000 0.432 55 Y N -0.048 120.244 120.300 -0.014 0.000 2.512 55 Y HA 0.319 4.872 4.550 0.005 0.000 0.348 55 Y C -0.061 175.837 175.900 -0.002 0.000 0.990 55 Y CA -1.096 56.962 58.100 -0.070 0.000 1.033 55 Y CB 2.529 40.944 38.460 -0.075 0.000 1.259 55 Y HN 0.433 nan 8.280 nan 0.000 0.461 56 T N 2.418 117.077 114.554 0.175 0.000 2.901 56 T HA 0.309 4.663 4.350 0.006 0.000 0.301 56 T C -0.315 174.491 174.700 0.176 0.000 1.012 56 T CA -0.416 61.757 62.100 0.120 0.000 1.135 56 T CB 0.469 69.414 68.868 0.128 0.000 0.936 56 T HN 0.322 nan 8.240 nan 0.000 0.539 57 V N 5.053 125.038 119.914 0.119 0.000 2.311 57 V HA 0.285 4.409 4.120 0.006 0.000 0.275 57 V C 0.502 176.667 176.094 0.118 0.000 1.022 57 V CA -0.716 61.670 62.300 0.143 0.000 0.830 57 V CB 0.352 32.286 31.823 0.187 0.000 1.012 57 V HN 0.781 nan 8.190 nan 0.000 0.452 58 I N 4.027 124.688 120.570 0.152 0.000 2.710 58 I HA 0.072 4.246 4.170 0.006 0.000 0.286 58 I C 0.683 176.862 176.117 0.103 0.000 1.181 58 I CA 0.817 62.207 61.300 0.149 0.000 1.430 58 I CB 0.721 38.824 38.000 0.171 0.000 1.367 58 I HN 0.513 nan 8.210 nan 0.000 0.577 59 T N 7.375 121.980 114.554 0.085 0.000 2.874 59 T HA 0.314 4.667 4.350 0.006 0.000 0.321 59 T C -2.287 172.448 174.700 0.058 0.000 1.075 59 T CA -1.266 60.870 62.100 0.061 0.000 0.966 59 T CB 0.753 69.644 68.868 0.038 0.000 1.001 59 T HN 0.294 nan 8.240 nan 0.000 0.476 60 P HA 0.307 nan 4.420 nan 0.000 0.268 60 P C 1.154 178.476 177.300 0.036 0.000 1.204 60 P CA 0.737 63.864 63.100 0.045 0.000 0.768 60 P CB 0.483 32.205 31.700 0.036 0.000 0.842 61 G N 1.580 110.401 108.800 0.035 0.000 2.268 61 G HA2 -0.180 3.784 3.960 0.006 0.000 0.240 61 G HA3 -0.180 3.784 3.960 0.006 0.000 0.240 61 G C 0.422 175.338 174.900 0.026 0.000 1.010 61 G CA -0.006 45.110 45.100 0.027 0.000 0.618 61 G HN 0.866 nan 8.290 nan 0.000 0.516 62 A N 0.525 123.363 122.820 0.031 0.000 2.388 62 A HA 0.681 5.005 4.320 0.006 0.000 0.257 62 A C 1.346 178.951 177.584 0.035 0.000 1.095 62 A CA 0.772 52.824 52.037 0.025 0.000 0.791 62 A CB 0.264 19.276 19.000 0.020 0.000 1.029 62 A HN 1.058 nan 8.150 nan 0.000 0.489 63 R N 0.927 121.442 120.500 0.025 0.000 2.297 63 R HA 0.068 4.412 4.340 0.006 0.000 0.197 63 R C 0.602 176.926 176.300 0.039 0.000 0.943 63 R CA 1.023 57.142 56.100 0.032 0.000 1.038 63 R CB -0.498 29.816 30.300 0.022 0.000 0.957 63 R HN 0.689 nan 8.270 nan 0.000 0.484 64 T N -2.991 111.577 114.554 0.023 0.000 2.804 64 T HA 0.342 4.696 4.350 0.006 0.000 0.272 64 T C 0.831 175.523 174.700 -0.015 0.000 0.986 64 T CA -1.069 61.035 62.100 0.006 0.000 0.999 64 T CB 1.715 70.569 68.868 -0.023 0.000 1.307 64 T HN -0.037 nan 8.240 nan 0.000 0.586 65 R N 0.047 120.475 120.500 -0.120 0.000 2.237 65 R HA 0.215 4.559 4.340 0.006 0.000 0.219 65 R C 1.549 177.778 176.300 -0.120 0.000 1.080 65 R CA 0.922 56.858 56.100 -0.273 0.000 0.995 65 R CB -1.077 28.930 30.300 -0.488 0.000 0.875 65 R HN 1.008 nan 8.270 nan 0.000 0.462 66 G N -0.124 108.638 108.800 -0.063 0.000 2.598 66 G HA2 -0.360 3.604 3.960 0.006 0.000 0.244 66 G HA3 -0.360 3.604 3.960 0.006 0.000 0.244 66 G C 0.447 175.334 174.900 -0.022 0.000 1.302 66 G CA 0.284 45.361 45.100 -0.039 0.000 0.903 66 G HN 0.307 nan 8.290 nan 0.000 0.575 67 T N -2.192 112.332 114.554 -0.049 0.000 3.084 67 T HA 0.449 4.803 4.350 0.006 0.000 0.270 67 T C 0.793 175.342 174.700 -0.252 0.000 1.008 67 T CA 0.475 62.527 62.100 -0.081 0.000 0.900 67 T CB 0.140 68.967 68.868 -0.068 0.000 1.084 67 T HN 0.716 nan 8.240 nan 0.000 0.538 68 R N 1.612 121.995 120.500 -0.195 0.000 2.297 68 R HA 0.713 5.057 4.340 0.006 0.000 0.308 68 R C -0.215 175.922 176.300 -0.272 0.000 1.029 68 R CA -0.725 55.213 56.100 -0.271 0.000 0.929 68 R CB 0.866 31.134 30.300 -0.053 0.000 1.046 68 R HN 0.129 nan 8.270 nan 0.000 0.461 69 R N 2.330 122.576 120.500 -0.422 0.000 2.764 69 R HA 0.496 4.840 4.340 0.006 0.000 0.270 69 R C -0.733 175.503 176.300 -0.106 0.000 1.014 69 R CA -0.888 55.083 56.100 -0.215 0.000 0.904 69 R CB 1.769 31.913 30.300 -0.260 0.000 1.236 69 R HN 0.515 nan 8.270 nan 0.000 0.466 70 I N 2.263 122.891 120.570 0.096 0.000 2.406 70 I HA 0.350 4.524 4.170 0.006 0.000 0.290 70 I C -0.663 175.609 176.117 0.258 0.000 0.999 70 I CA -0.995 60.431 61.300 0.210 0.000 1.124 70 I CB 1.684 39.823 38.000 0.232 0.000 1.289 70 I HN 0.282 nan 8.210 nan 0.000 0.441 71 I N 6.669 127.389 120.570 0.249 0.000 2.378 71 I HA 0.313 4.487 4.170 0.006 0.000 0.291 71 I C 0.084 176.404 176.117 0.338 0.000 0.992 71 I CA -0.494 60.932 61.300 0.210 0.000 1.154 71 I CB 1.372 39.318 38.000 -0.091 0.000 1.315 71 I HN 0.608 nan 8.210 nan 0.000 0.448 72 C N 3.323 122.854 119.300 0.386 0.000 2.470 72 C HA 1.020 5.483 4.460 0.006 0.000 0.341 72 C C 0.439 175.665 174.990 0.393 0.000 1.190 72 C CA -0.486 58.721 59.018 0.315 0.000 1.904 72 C CB 0.829 28.714 27.740 0.241 0.000 2.354 72 C HN 0.874 nan 8.230 nan 0.000 0.509 73 G N 0.106 109.069 108.800 0.272 0.000 2.667 73 G HA2 0.516 4.479 3.960 0.006 0.000 0.310 73 G HA3 0.516 4.479 3.960 0.006 0.000 0.310 73 G C 0.217 174.927 174.900 -0.317 0.000 1.259 73 G CA -0.409 44.714 45.100 0.038 0.000 1.019 73 G HN 0.857 nan 8.290 nan 0.000 0.496 74 E N -0.295 119.312 120.200 -0.988 0.000 2.268 74 E HA 0.015 4.369 4.350 0.006 0.000 0.195 74 E C 1.545 178.018 176.600 -0.212 0.000 0.995 74 E CA 0.585 56.645 56.400 -0.566 0.000 0.836 74 E CB 0.045 29.349 29.700 -0.661 0.000 0.763 74 E HN 0.447 nan 8.360 nan 0.000 0.491 75 A N 2.137 124.920 122.820 -0.061 0.000 2.425 75 A HA 0.119 4.442 4.320 0.006 0.000 0.242 75 A C 0.649 178.228 177.584 -0.009 0.000 1.077 75 A CA -0.129 51.923 52.037 0.024 0.000 0.781 75 A CB 0.047 19.105 19.000 0.097 0.000 1.020 75 A HN 0.171 nan 8.150 nan 0.000 0.494 76 T N 0.647 115.198 114.554 -0.005 0.000 2.888 76 T HA 0.326 4.679 4.350 0.006 0.000 0.301 76 T C 0.289 174.975 174.700 -0.024 0.000 1.001 76 T CA 0.302 62.393 62.100 -0.016 0.000 1.147 76 T CB 0.684 69.546 68.868 -0.010 0.000 0.931 76 T HN 0.841 nan 8.240 nan 0.000 0.541 77 Q N -0.972 118.807 119.800 -0.036 0.000 2.416 77 Q HA -0.211 4.133 4.340 0.006 0.000 0.235 77 Q C -0.025 175.920 176.000 -0.092 0.000 0.773 77 Q CA 1.489 57.262 55.803 -0.051 0.000 1.286 77 Q CB -1.890 26.824 28.738 -0.039 0.000 1.556 77 Q HN 1.045 nan 8.270 nan 0.000 0.650 78 E N 1.580 121.728 120.200 -0.087 0.000 1.856 78 E HA 0.115 4.469 4.350 0.006 0.000 0.263 78 E C -0.820 175.615 176.600 -0.275 0.000 1.137 78 E CA 0.016 56.318 56.400 -0.164 0.000 1.007 78 E CB 0.324 30.024 29.700 -0.000 0.000 1.117 78 E HN 0.032 nan 8.360 nan 0.000 0.438 79 D N 3.489 123.654 120.400 -0.391 0.000 2.757 79 D HA 0.180 4.823 4.640 0.006 0.000 0.249 79 D C -1.044 175.028 176.300 -0.380 0.000 1.168 79 D CA -0.412 53.432 54.000 -0.259 0.000 0.870 79 D CB 1.182 41.937 40.800 -0.076 0.000 1.411 79 D HN 0.313 nan 8.370 nan 0.000 0.525 80 Y N 0.768 121.150 120.300 0.137 0.000 2.377 80 Y HA 0.329 4.882 4.550 0.005 0.000 0.339 80 Y C -0.293 175.770 175.900 0.273 0.000 1.011 80 Y CA -1.088 57.121 58.100 0.181 0.000 1.093 80 Y CB 1.465 39.976 38.460 0.086 0.000 1.201 80 Y HN 0.324 nan 8.280 nan 0.000 0.455 81 Y N 1.599 122.082 120.300 0.305 0.000 2.342 81 Y HA 0.564 5.118 4.550 0.006 0.000 0.334 81 Y C -0.369 175.590 175.900 0.098 0.000 1.067 81 Y CA -0.573 57.626 58.100 0.164 0.000 1.128 81 Y CB 1.656 40.162 38.460 0.076 0.000 1.200 81 Y HN 0.623 nan 8.280 nan 0.000 0.464 82 T N 3.919 117.987 114.554 -0.809 0.000 2.841 82 T HA 0.474 4.828 4.350 0.006 0.000 0.285 82 T C 0.431 174.413 174.700 -1.196 0.000 0.991 82 T CA -0.078 61.439 62.100 -0.971 0.000 0.966 82 T CB 0.700 68.847 68.868 -1.201 0.000 0.962 82 T HN 0.919 nan 8.240 nan 0.000 0.438 83 G N 2.247 110.588 108.800 -0.765 0.000 3.159 83 G HA2 0.194 4.158 3.960 0.006 0.000 0.232 83 G HA3 0.194 4.158 3.960 0.006 0.000 0.232 83 G C 0.191 174.925 174.900 -0.276 0.000 1.116 83 G CA -0.178 44.673 45.100 -0.416 0.000 0.767 83 G HN 0.763 nan 8.290 nan 0.000 0.547 84 D N -1.922 118.266 120.400 -0.353 0.000 2.819 84 D HA 0.099 4.743 4.640 0.006 0.000 0.326 84 D C 0.413 176.585 176.300 -0.214 0.000 1.408 84 D CA -1.101 52.764 54.000 -0.225 0.000 0.811 84 D CB -1.145 39.559 40.800 -0.159 0.000 1.148 84 D HN 0.199 nan 8.370 nan 0.000 0.457 85 H N 1.158 119.926 119.070 -0.503 0.000 2.819 85 H HA -0.270 4.290 4.556 0.007 0.000 0.323 85 H C -0.590 174.432 175.328 -0.510 0.000 1.243 85 H CA 1.065 56.744 56.048 -0.615 0.000 1.163 85 H CB -1.371 28.227 29.762 -0.274 0.000 1.493 85 H HN 0.437 nan 8.280 nan 0.000 0.434 86 Y N -4.060 115.965 120.300 -0.459 0.000 4.729 86 Y HA -0.355 4.199 4.550 0.007 0.000 0.239 86 Y C 1.578 177.289 175.900 -0.315 0.000 1.043 86 Y CA 1.198 58.990 58.100 -0.513 0.000 2.045 86 Y CB -2.072 36.355 38.460 -0.055 0.000 1.599 86 Y HN 0.461 nan 8.280 nan 0.000 0.655 87 A N -0.187 122.506 122.820 -0.213 0.000 1.878 87 A HA 0.220 4.544 4.320 0.006 0.000 0.213 87 A C 1.442 178.958 177.584 -0.114 0.000 1.192 87 A CA 1.730 53.719 52.037 -0.081 0.000 0.619 87 A CB -0.126 18.841 19.000 -0.055 0.000 0.837 87 A HN 0.715 nan 8.150 nan 0.000 0.446 88 T N -3.807 110.593 114.554 -0.256 0.000 2.907 88 T HA 0.692 5.045 4.350 0.006 0.000 0.292 88 T C -1.010 173.460 174.700 -0.384 0.000 1.043 88 T CA -0.705 61.301 62.100 -0.157 0.000 1.003 88 T CB 1.449 70.283 68.868 -0.056 0.000 1.084 88 T HN 0.099 nan 8.240 nan 0.000 0.483 89 F N 0.407 120.343 119.950 -0.022 0.000 2.578 89 F HA 0.685 5.217 4.527 0.009 0.000 0.311 89 F C 0.177 176.036 175.800 0.098 0.000 1.094 89 F CA -0.717 57.285 58.000 0.004 0.000 0.923 89 F CB 2.905 41.856 39.000 -0.082 0.000 1.230 89 F HN 0.674 nan 8.300 nan 0.000 0.450 90 S N 2.315 118.250 115.700 0.391 0.000 2.536 90 S HA 0.592 5.066 4.470 0.006 0.000 0.298 90 S C -1.282 173.542 174.600 0.373 0.000 1.083 90 S CA -0.615 57.774 58.200 0.315 0.000 0.995 90 S CB 2.001 65.338 63.200 0.229 0.000 1.058 90 S HN 0.548 nan 8.310 nan 0.000 0.488 91 L N 3.619 125.011 121.223 0.281 0.000 2.319 91 L HA 0.490 4.833 4.340 0.006 0.000 0.280 91 L C -0.881 176.028 176.870 0.065 0.000 1.099 91 L CA 0.034 54.959 54.840 0.142 0.000 0.828 91 L CB 0.093 42.217 42.059 0.108 0.000 1.150 91 L HN 0.575 nan 8.230 nan 0.000 0.442 92 I N 4.551 125.125 120.570 0.007 0.000 2.416 92 I HA 0.160 4.333 4.170 0.006 0.000 0.288 92 I C -0.296 175.809 176.117 -0.020 0.000 1.051 92 I CA -0.165 61.138 61.300 0.006 0.000 1.375 92 I CB 0.876 38.882 38.000 0.010 0.000 1.407 92 I HN 0.573 nan 8.210 nan 0.000 0.516 93 D N 6.141 126.534 120.400 -0.012 0.000 2.427 93 D HA 0.151 4.795 4.640 0.006 0.000 0.226 93 D C 0.441 176.730 176.300 -0.020 0.000 1.076 93 D CA -0.281 53.711 54.000 -0.014 0.000 0.849 93 D CB 1.153 41.950 40.800 -0.005 0.000 1.052 93 D HN 0.462 nan 8.370 nan 0.000 0.515 94 Q N 1.401 121.188 119.800 -0.022 0.000 2.482 94 Q HA -0.018 4.326 4.340 0.006 0.000 0.209 94 Q C 1.295 177.284 176.000 -0.019 0.000 0.961 94 Q CA 0.768 56.558 55.803 -0.022 0.000 0.945 94 Q CB 0.299 29.023 28.738 -0.023 0.000 1.012 94 Q HN 0.566 nan 8.270 nan 0.000 0.515 95 T N -3.484 111.060 114.554 -0.016 0.000 3.069 95 T HA 0.135 4.489 4.350 0.006 0.000 0.252 95 T C 0.756 175.448 174.700 -0.013 0.000 1.053 95 T CA -0.151 61.941 62.100 -0.013 0.000 0.964 95 T CB -0.233 68.630 68.868 -0.010 0.000 1.005 95 T HN 0.348 nan 8.240 nan 0.000 0.532 96 c N 0.000 118.591 118.600 -0.015 0.000 2.653 96 c HA 0.000 4.574 4.570 0.006 0.000 0.325 96 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 96 c CB 0.000 42.503 42.510 -0.011 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568