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 1xb9_1_A DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VEDDENEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLVALE 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.542 174.600 -0.097 0.000 1.055 15 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 15 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 16 Q N 1.615 121.334 119.800 -0.137 0.000 2.215 16 Q HA 0.595 4.936 4.340 0.000 0.000 0.256 16 Q C -0.787 174.965 176.000 -0.414 0.000 0.972 16 Q CA -0.922 54.693 55.803 -0.314 0.000 0.889 16 Q CB 1.189 29.726 28.738 -0.336 0.000 1.281 16 Q HN 0.490 nan 8.270 nan 0.000 0.456 17 N N 1.093 119.400 118.700 -0.656 0.000 2.480 17 N HA 0.391 5.131 4.740 0.000 0.000 0.289 17 N C -2.019 173.144 175.510 -0.579 0.000 1.073 17 N CA -0.265 52.541 53.050 -0.407 0.000 0.885 17 N CB 0.728 39.096 38.487 -0.198 0.000 1.421 17 N HN 0.392 nan 8.380 nan 0.000 0.503 18 F N 1.288 121.269 119.950 0.052 0.000 2.598 18 F HA 0.546 5.073 4.527 0.000 0.000 0.327 18 F C 0.539 176.417 175.800 0.130 0.000 1.057 18 F CA -1.111 56.929 58.000 0.066 0.000 0.957 18 F CB 1.234 40.250 39.000 0.026 0.000 1.278 18 F HN 0.060 nan 8.300 nan 0.000 0.484 19 L N 1.630 123.041 121.223 0.314 0.000 2.439 19 L HA 0.186 4.526 4.340 0.000 0.000 0.269 19 L C -0.817 176.255 176.870 0.337 0.000 1.179 19 L CA 0.046 55.034 54.840 0.246 0.000 0.828 19 L CB 0.474 42.623 42.059 0.150 0.000 1.106 19 L HN 0.490 nan 8.230 nan 0.000 0.467 20 F N 1.343 121.377 119.950 0.141 0.000 2.540 20 F HA 0.765 5.293 4.527 0.000 0.000 0.317 20 F C 0.030 175.844 175.800 0.024 0.000 1.104 20 F CA -0.400 57.664 58.000 0.107 0.000 0.913 20 F CB 1.935 40.972 39.000 0.062 0.000 1.170 20 F HN 0.357 nan 8.300 nan 0.000 0.450 21 G N 2.698 110.922 108.800 -0.960 0.000 2.704 21 G HA2 0.614 4.574 3.960 0.000 0.000 0.293 21 G HA3 0.614 4.574 3.960 0.000 0.000 0.293 21 G C -1.864 172.383 174.900 -1.088 0.000 1.421 21 G CA -0.548 44.044 45.100 -0.848 0.000 0.870 21 G HN 1.217 nan 8.290 nan 0.000 0.492 22 C N -0.590 118.263 119.300 -0.745 0.000 3.241 22 C HA 0.903 5.363 4.460 0.000 0.000 0.312 22 C C -0.788 174.015 174.990 -0.311 0.000 1.350 22 C CA -1.054 57.603 59.018 -0.600 0.000 1.415 22 C CB 1.513 28.639 27.740 -1.025 0.000 1.770 22 C HN 0.948 nan 8.230 nan 0.000 0.466 23 E N 1.012 121.041 120.200 -0.285 0.000 2.191 23 E HA 0.644 4.994 4.350 0.000 0.000 0.263 23 E C -1.524 174.911 176.600 -0.276 0.000 0.881 23 E CA -0.481 55.645 56.400 -0.456 0.000 0.757 23 E CB 1.199 30.580 29.700 -0.531 0.000 1.147 23 E HN 0.743 nan 8.360 nan 0.000 0.414 24 L N 5.389 126.455 121.223 -0.261 0.000 2.282 24 L HA 0.518 4.859 4.340 0.000 0.000 0.288 24 L C -0.136 176.663 176.870 -0.119 0.000 1.033 24 L CA -0.564 54.206 54.840 -0.117 0.000 0.807 24 L CB 1.055 43.080 42.059 -0.058 0.000 1.209 24 L HN 0.538 nan 8.230 nan 0.000 0.423 25 K N 1.441 121.802 120.400 -0.065 0.000 2.495 25 K HA 0.707 5.027 4.320 0.000 0.000 0.268 25 K C 0.409 177.002 176.600 -0.012 0.000 1.008 25 K CA -0.548 55.712 56.287 -0.045 0.000 0.882 25 K CB 1.680 34.142 32.500 -0.062 0.000 1.443 25 K HN 0.306 nan 8.250 nan 0.000 0.447 26 A N 0.896 123.716 122.820 0.000 0.000 1.940 26 A HA -0.264 4.056 4.320 0.000 0.000 0.221 26 A C 1.550 179.135 177.584 0.001 0.000 1.190 26 A CA 2.465 54.504 52.037 0.004 0.000 0.647 26 A CB -1.062 17.942 19.000 0.007 0.000 0.821 26 A HN 0.953 nan 8.150 nan 0.000 0.457 27 D N -2.281 118.118 120.400 -0.002 0.000 2.328 27 D HA 0.142 4.783 4.640 0.000 0.000 0.221 27 D C 0.363 176.662 176.300 -0.000 0.000 1.072 27 D CA 0.456 54.455 54.000 -0.001 0.000 0.850 27 D CB 0.128 40.928 40.800 -0.001 0.000 0.922 27 D HN 0.192 nan 8.370 nan 0.000 0.516 28 K N 0.338 120.738 120.400 -0.001 0.000 3.072 28 K HA 0.215 4.535 4.320 0.000 0.000 0.216 28 K C 0.176 176.784 176.600 0.013 0.000 1.253 28 K CA -0.202 56.089 56.287 0.007 0.000 0.891 28 K CB 0.091 32.595 32.500 0.007 0.000 1.224 28 K HN -0.207 nan 8.250 nan 0.000 0.570 29 K N 0.373 120.782 120.400 0.015 0.000 2.365 29 K HA 0.047 4.367 4.320 0.000 0.000 0.199 29 K C -0.312 176.311 176.600 0.039 0.000 1.045 29 K CA 0.819 57.117 56.287 0.019 0.000 0.962 29 K CB 0.336 32.844 32.500 0.014 0.000 0.759 29 K HN 0.412 nan 8.250 nan 0.000 0.469 30 E N -0.194 120.038 120.200 0.052 0.000 2.238 30 E HA 0.204 4.554 4.350 0.000 0.000 0.267 30 E C -1.704 174.979 176.600 0.138 0.000 0.887 30 E CA -0.788 55.658 56.400 0.078 0.000 0.769 30 E CB 1.832 31.556 29.700 0.040 0.000 1.187 30 E HN -0.012 nan 8.360 nan 0.000 0.416 31 Y N 1.281 121.602 120.300 0.035 0.000 2.350 31 Y HA 0.311 4.861 4.550 0.000 0.000 0.338 31 Y C -0.843 175.114 175.900 0.096 0.000 0.961 31 Y CA -0.599 57.539 58.100 0.063 0.000 1.100 31 Y CB 1.774 40.283 38.460 0.082 0.000 1.179 31 Y HN 0.423 nan 8.280 nan 0.000 0.454 32 S N 7.348 122.786 115.700 -0.438 0.000 2.422 32 S HA 0.375 4.845 4.470 0.000 0.000 0.308 32 S C -1.261 173.154 174.600 -0.308 0.000 1.097 32 S CA -0.502 57.558 58.200 -0.233 0.000 1.099 32 S CB -0.106 62.990 63.200 -0.173 0.000 0.976 32 S HN 0.574 nan 8.310 nan 0.000 0.471 33 F N 6.309 126.215 119.950 -0.074 0.000 2.371 33 F HA 0.594 5.121 4.527 0.000 0.000 0.363 33 F C 0.047 175.824 175.800 -0.038 0.000 1.122 33 F CA -0.242 57.788 58.000 0.050 0.000 1.129 33 F CB 0.339 39.447 39.000 0.180 0.000 1.173 33 F HN 0.427 nan 8.300 nan 0.000 0.489 34 K N 5.896 125.953 120.400 -0.572 0.000 2.525 34 K HA 0.539 4.859 4.320 0.000 0.000 0.254 34 K C -1.600 174.668 176.600 -0.554 0.000 0.934 34 K CA -0.811 55.202 56.287 -0.457 0.000 0.802 34 K CB 2.616 34.968 32.500 -0.246 0.000 1.295 34 K HN 0.475 nan 8.250 nan 0.000 0.433 35 V N -0.645 118.978 119.914 -0.485 0.000 2.769 35 V HA 0.489 4.609 4.120 0.000 0.000 0.312 35 V C 0.030 175.949 176.094 -0.293 0.000 1.061 35 V CA -1.027 61.014 62.300 -0.431 0.000 0.931 35 V CB 1.567 33.017 31.823 -0.621 0.000 1.010 35 V HN 0.849 nan 8.190 nan 0.000 0.433 36 E N 1.592 121.661 120.200 -0.218 0.000 2.467 36 E HA -0.003 4.347 4.350 0.000 0.000 0.264 36 E C -0.299 176.223 176.600 -0.131 0.000 1.020 36 E CA -0.335 55.982 56.400 -0.139 0.000 0.945 36 E CB 0.327 29.974 29.700 -0.089 0.000 0.942 36 E HN 0.737 nan 8.360 nan 0.000 0.449 37 D N 2.141 122.492 120.400 -0.081 0.000 2.583 37 D HA -0.042 4.598 4.640 0.000 0.000 0.232 37 D C -0.592 175.697 176.300 -0.017 0.000 1.128 37 D CA 0.977 54.950 54.000 -0.045 0.000 0.859 37 D CB 0.359 41.142 40.800 -0.028 0.000 1.169 37 D HN 0.597 nan 8.370 nan 0.000 0.481 38 D N 0.832 121.243 120.400 0.018 0.000 2.768 38 D HA 0.176 4.816 4.640 0.000 0.000 0.327 38 D C -0.132 176.217 176.300 0.083 0.000 1.302 38 D CA -0.516 53.523 54.000 0.064 0.000 0.897 38 D CB 0.176 41.047 40.800 0.119 0.000 1.420 38 D HN 0.054 nan 8.370 nan 0.000 0.494 39 E N -0.966 119.287 120.200 0.088 0.000 2.465 39 E HA 0.304 4.654 4.350 0.000 0.000 0.195 39 E C -0.801 175.852 176.600 0.089 0.000 1.028 39 E CA -0.167 56.277 56.400 0.073 0.000 0.899 39 E CB -0.252 29.478 29.700 0.051 0.000 1.032 39 E HN 0.341 nan 8.360 nan 0.000 0.468 40 N N 0.228 119.011 118.700 0.137 0.000 2.492 40 N HA 0.222 4.962 4.740 0.000 0.000 0.289 40 N C -0.538 175.070 175.510 0.163 0.000 1.133 40 N CA -0.555 52.561 53.050 0.110 0.000 0.961 40 N CB 1.340 39.873 38.487 0.076 0.000 1.186 40 N HN -0.063 nan 8.380 nan 0.000 0.493 41 E N 0.592 120.845 120.200 0.089 0.000 2.266 41 E HA 0.154 4.504 4.350 0.000 0.000 0.277 41 E C -0.979 175.676 176.600 0.092 0.000 1.018 41 E CA -0.412 56.068 56.400 0.134 0.000 0.840 41 E CB 0.517 30.268 29.700 0.086 0.000 1.082 41 E HN 0.479 nan 8.360 nan 0.000 0.395 42 H N 2.832 121.995 119.070 0.155 0.000 2.569 42 H HA 0.370 4.927 4.556 0.000 0.000 0.357 42 H C -0.752 174.682 175.328 0.176 0.000 1.153 42 H CA -0.795 55.398 56.048 0.241 0.000 1.193 42 H CB 2.029 31.970 29.762 0.298 0.000 1.602 42 H HN 0.498 nan 8.280 nan 0.000 0.523 43 Q N 1.859 121.814 119.800 0.258 0.000 2.386 43 Q HA 0.284 4.624 4.340 0.000 0.000 0.274 43 Q C -2.042 173.921 176.000 -0.062 0.000 1.011 43 Q CA -0.791 55.065 55.803 0.088 0.000 0.867 43 Q CB 2.185 30.966 28.738 0.072 0.000 1.409 43 Q HN 0.356 nan 8.270 nan 0.000 0.395 44 L N 1.744 122.791 121.223 -0.294 0.000 2.309 44 L HA 0.612 4.952 4.340 0.000 0.000 0.282 44 L C -0.752 175.955 176.870 -0.271 0.000 1.036 44 L CA 0.265 54.789 54.840 -0.528 0.000 0.806 44 L CB 1.939 43.366 42.059 -1.053 0.000 1.220 44 L HN 0.595 nan 8.230 nan 0.000 0.429 45 S N 5.105 120.699 115.700 -0.176 0.000 2.601 45 S HA 0.530 5.000 4.470 0.000 0.000 0.312 45 S C -0.519 174.043 174.600 -0.064 0.000 1.107 45 S CA -0.716 57.444 58.200 -0.066 0.000 1.129 45 S CB -0.073 63.125 63.200 -0.003 0.000 0.982 45 S HN 0.478 nan 8.310 nan 0.000 0.469 46 L N 5.589 126.770 121.223 -0.070 0.000 2.455 46 L HA 0.370 4.711 4.340 0.000 0.000 0.272 46 L C 1.567 178.466 176.870 0.049 0.000 1.174 46 L CA -0.448 54.372 54.840 -0.033 0.000 0.869 46 L CB 0.316 42.317 42.059 -0.098 0.000 1.130 46 L HN 0.608 nan 8.230 nan 0.000 0.474 47 R N 1.238 121.773 120.500 0.057 0.000 2.125 47 R HA 0.185 4.526 4.340 0.000 0.000 0.195 47 R C 0.497 176.830 176.300 0.056 0.000 1.138 47 R CA 0.837 56.972 56.100 0.059 0.000 1.123 47 R CB 0.379 30.711 30.300 0.055 0.000 1.049 47 R HN 0.782 nan 8.270 nan 0.000 0.503 48 T N -1.315 113.273 114.554 0.056 0.000 2.906 48 T HA 0.664 5.014 4.350 0.000 0.000 0.295 48 T C -0.427 174.304 174.700 0.052 0.000 1.061 48 T CA -0.714 61.415 62.100 0.048 0.000 1.000 48 T CB 2.455 71.343 68.868 0.033 0.000 1.103 48 T HN -0.165 nan 8.240 nan 0.000 0.486 49 V N 2.142 122.084 119.914 0.047 0.000 2.680 49 V HA 0.881 5.002 4.120 0.000 0.000 0.309 49 V C -0.161 175.961 176.094 0.046 0.000 1.052 49 V CA -0.697 61.633 62.300 0.051 0.000 0.908 49 V CB 1.775 33.623 31.823 0.042 0.000 1.001 49 V HN 1.358 nan 8.190 nan 0.000 0.431 50 S N 3.720 119.459 115.700 0.064 0.000 2.579 50 S HA 0.785 5.255 4.470 0.000 0.000 0.272 50 S C -1.310 173.333 174.600 0.072 0.000 1.141 50 S CA -0.914 57.315 58.200 0.048 0.000 0.843 50 S CB 1.615 64.829 63.200 0.024 0.000 1.122 50 S HN 0.486 nan 8.310 nan 0.000 0.468 51 L N 1.905 123.137 121.223 0.014 0.000 2.295 51 L HA 0.651 4.991 4.340 0.000 0.000 0.285 51 L C 1.127 178.024 176.870 0.046 0.000 1.035 51 L CA -0.721 54.097 54.840 -0.036 0.000 0.806 51 L CB 1.263 43.234 42.059 -0.146 0.000 1.214 51 L HN 1.044 nan 8.230 nan 0.000 0.426 52 G N 1.075 109.950 108.800 0.124 0.000 2.606 52 G HA2 0.318 4.278 3.960 0.000 0.000 0.252 52 G HA3 0.318 4.278 3.960 0.000 0.000 0.252 52 G C 0.957 175.891 174.900 0.057 0.000 1.206 52 G CA 0.171 45.377 45.100 0.177 0.000 0.861 52 G HN 0.853 nan 8.290 nan 0.000 0.561 53 A N 0.102 122.949 122.820 0.045 0.000 1.978 53 A HA -0.053 4.267 4.320 0.000 0.000 0.220 53 A C 2.393 179.991 177.584 0.024 0.000 1.170 53 A CA 2.412 54.461 52.037 0.020 0.000 0.636 53 A CB -0.403 18.606 19.000 0.016 0.000 0.810 53 A HN 1.334 nan 8.150 nan 0.000 0.448 54 S N -1.019 114.703 115.700 0.036 0.000 2.597 54 S HA 0.597 5.067 4.470 0.000 0.000 0.224 54 S C 0.638 175.262 174.600 0.040 0.000 0.955 54 S CA 0.226 58.447 58.200 0.035 0.000 0.933 54 S CB -0.500 62.723 63.200 0.038 0.000 0.788 54 S HN 0.819 nan 8.310 nan 0.000 0.488 55 A N 2.107 124.943 122.820 0.026 0.000 2.440 55 A HA 0.375 4.695 4.320 0.000 0.000 0.251 55 A C 0.394 178.040 177.584 0.104 0.000 1.089 55 A CA -0.397 51.663 52.037 0.039 0.000 0.779 55 A CB 0.143 19.062 19.000 -0.135 0.000 1.022 55 A HN 0.557 nan 8.150 nan 0.000 0.492 56 K N 1.134 121.643 120.400 0.182 0.000 2.380 56 K HA 0.012 4.332 4.320 0.000 0.000 0.267 56 K C -0.454 176.254 176.600 0.179 0.000 0.990 56 K CA -0.081 56.291 56.287 0.140 0.000 0.946 56 K CB 0.433 32.992 32.500 0.099 0.000 0.937 56 K HN 0.692 nan 8.250 nan 0.000 0.491 57 D N 3.222 123.684 120.400 0.102 0.000 2.541 57 D HA -0.017 4.623 4.640 0.000 0.000 0.231 57 D C -0.545 175.802 176.300 0.079 0.000 1.163 57 D CA 0.245 54.299 54.000 0.089 0.000 1.077 57 D CB -0.272 40.559 40.800 0.053 0.000 1.110 57 D HN 0.468 nan 8.370 nan 0.000 0.499 58 E N 0.448 120.718 120.200 0.116 0.000 2.445 58 E HA 0.300 4.650 4.350 0.000 0.000 0.279 58 E C -1.173 175.478 176.600 0.085 0.000 1.018 58 E CA -1.122 55.306 56.400 0.047 0.000 0.816 58 E CB 0.508 30.187 29.700 -0.035 0.000 1.356 58 E HN -0.012 nan 8.360 nan 0.000 0.462 59 L N 2.095 123.325 121.223 0.011 0.000 2.455 59 L HA 0.187 4.527 4.340 0.000 0.000 0.272 59 L C -0.619 176.190 176.870 -0.101 0.000 1.174 59 L CA 0.576 55.433 54.840 0.028 0.000 0.869 59 L CB 0.031 42.097 42.059 0.012 0.000 1.130 59 L HN 0.465 nan 8.230 nan 0.000 0.474 60 H N 4.110 123.187 119.070 0.012 0.000 2.489 60 H HA 0.543 5.100 4.556 0.000 0.000 0.343 60 H C -1.083 174.251 175.328 0.011 0.000 1.086 60 H CA -0.740 55.314 56.048 0.010 0.000 1.198 60 H CB 1.966 31.735 29.762 0.011 0.000 1.490 60 H HN 0.301 nan 8.280 nan 0.000 0.504 61 V N 4.165 124.132 119.914 0.088 0.000 2.531 61 V HA 0.188 4.308 4.120 0.000 0.000 0.301 61 V C -0.111 176.016 176.094 0.054 0.000 1.034 61 V CA -0.792 61.546 62.300 0.062 0.000 0.865 61 V CB 2.129 33.971 31.823 0.032 0.000 0.995 61 V HN 0.440 nan 8.190 nan 0.000 0.424 62 V N 5.119 125.063 119.914 0.049 0.000 2.435 62 V HA 0.580 4.700 4.120 0.000 0.000 0.290 62 V C 0.031 176.135 176.094 0.017 0.000 1.030 62 V CA -0.443 61.877 62.300 0.032 0.000 0.881 62 V CB 1.606 33.444 31.823 0.024 0.000 0.983 62 V HN 1.055 nan 8.190 nan 0.000 0.445 63 E N 3.960 124.166 120.200 0.010 0.000 2.378 63 E HA 0.888 5.238 4.350 0.000 0.000 0.265 63 E C -0.984 175.606 176.600 -0.016 0.000 0.932 63 E CA -1.120 55.280 56.400 0.000 0.000 0.795 63 E CB 2.542 32.249 29.700 0.011 0.000 1.296 63 E HN 0.685 nan 8.360 nan 0.000 0.438 64 A N 1.070 123.869 122.820 -0.034 0.000 2.374 64 A HA 0.538 4.858 4.320 0.000 0.000 0.317 64 A C -1.056 176.519 177.584 -0.016 0.000 1.094 64 A CA -0.659 51.348 52.037 -0.049 0.000 0.765 64 A CB 1.635 20.553 19.000 -0.136 0.000 1.268 64 A HN 0.705 nan 8.150 nan 0.000 0.438 65 E N 1.181 121.379 120.200 -0.002 0.000 2.241 65 E HA 0.588 4.938 4.350 0.000 0.000 0.263 65 E C -0.167 176.442 176.600 0.016 0.000 0.882 65 E CA -0.300 56.107 56.400 0.012 0.000 0.769 65 E CB 1.722 31.432 29.700 0.016 0.000 1.185 65 E HN 1.131 nan 8.360 nan 0.000 0.415 66 G N 2.939 111.751 108.800 0.020 0.000 2.561 66 G HA2 0.374 4.334 3.960 0.000 0.000 0.310 66 G HA3 0.374 4.334 3.960 0.000 0.000 0.310 66 G C -1.036 173.883 174.900 0.032 0.000 1.292 66 G CA -0.754 44.362 45.100 0.026 0.000 0.811 66 G HN 0.603 nan 8.290 nan 0.000 0.482 67 I N -0.433 120.159 120.570 0.037 0.000 2.428 67 I HA 0.612 4.782 4.170 0.000 0.000 0.296 67 I C -0.006 176.145 176.117 0.057 0.000 0.985 67 I CA -1.090 60.233 61.300 0.038 0.000 1.260 67 I CB 1.624 39.642 38.000 0.030 0.000 1.389 67 I HN 0.554 nan 8.210 nan 0.000 0.484 68 N N 4.413 123.149 118.700 0.061 0.000 2.447 68 N HA 0.052 4.792 4.740 0.000 0.000 0.271 68 N C 0.686 176.267 175.510 0.118 0.000 1.226 68 N CA -0.380 52.727 53.050 0.095 0.000 0.980 68 N CB 0.159 38.703 38.487 0.094 0.000 1.206 68 N HN 0.860 nan 8.380 nan 0.000 0.558 69 Y N -0.025 120.288 120.300 0.022 0.000 2.114 69 Y HA -0.163 4.388 4.550 0.000 0.000 0.282 69 Y C 1.516 177.425 175.900 0.015 0.000 1.165 69 Y CA 2.008 60.119 58.100 0.018 0.000 1.148 69 Y CB -0.237 38.233 38.460 0.015 0.000 0.972 69 Y HN 0.584 nan 8.280 nan 0.000 0.504 70 E N 0.033 120.151 120.200 -0.137 0.000 2.401 70 E HA -0.058 4.292 4.350 0.000 0.000 0.199 70 E C 1.678 178.187 176.600 -0.152 0.000 1.023 70 E CA 1.174 57.419 56.400 -0.258 0.000 0.859 70 E CB -0.503 29.138 29.700 -0.098 0.000 0.780 70 E HN 0.749 nan 8.360 nan 0.000 0.523 71 G N 1.277 110.033 108.800 -0.074 0.000 2.163 71 G HA2 -0.230 3.730 3.960 0.000 0.000 0.213 71 G HA3 -0.230 3.730 3.960 0.000 0.000 0.213 71 G C 0.127 175.016 174.900 -0.019 0.000 0.991 71 G CA 0.006 45.079 45.100 -0.044 0.000 0.653 71 G HN 0.152 nan 8.290 nan 0.000 0.518 72 K N 1.027 121.423 120.400 -0.007 0.000 2.130 72 K HA 0.618 4.938 4.320 0.000 0.000 0.268 72 K C 0.304 176.912 176.600 0.014 0.000 0.983 72 K CA -0.171 56.117 56.287 0.002 0.000 0.893 72 K CB 1.066 33.568 32.500 0.003 0.000 1.066 72 K HN 0.032 nan 8.250 nan 0.000 0.450 73 T N 4.070 118.631 114.554 0.012 0.000 2.814 73 T HA 0.329 4.679 4.350 0.000 0.000 0.297 73 T C 0.043 174.755 174.700 0.020 0.000 0.956 73 T CA -0.219 61.890 62.100 0.016 0.000 1.123 73 T CB -0.298 68.576 68.868 0.010 0.000 0.902 73 T HN 0.472 nan 8.240 nan 0.000 0.528 74 I N 0.140 120.725 120.570 0.026 0.000 3.042 74 I HA 0.735 4.905 4.170 0.000 0.000 0.310 74 I C -0.882 175.251 176.117 0.027 0.000 1.117 74 I CA -1.433 59.884 61.300 0.029 0.000 1.003 74 I CB 2.334 40.358 38.000 0.039 0.000 1.228 74 I HN 0.256 nan 8.210 nan 0.000 0.443 75 K N 4.422 124.838 120.400 0.026 0.000 2.270 75 K HA 0.727 5.047 4.320 0.000 0.000 0.255 75 K C -1.035 175.583 176.600 0.030 0.000 0.936 75 K CA -0.640 55.660 56.287 0.023 0.000 0.809 75 K CB 2.682 35.193 32.500 0.018 0.000 1.131 75 K HN 0.726 nan 8.250 nan 0.000 0.427 76 I N -1.414 119.174 120.570 0.030 0.000 2.647 76 I HA 0.674 4.845 4.170 0.000 0.000 0.295 76 I C -0.942 175.197 176.117 0.037 0.000 1.078 76 I CA -1.069 60.260 61.300 0.047 0.000 1.048 76 I CB 2.250 40.297 38.000 0.079 0.000 1.239 76 I HN 0.553 nan 8.210 nan 0.000 0.421 77 A N 6.109 128.959 122.820 0.050 0.000 2.276 77 A HA 0.595 4.915 4.320 0.000 0.000 0.300 77 A C 0.581 178.203 177.584 0.063 0.000 1.235 77 A CA -0.632 51.431 52.037 0.044 0.000 0.867 77 A CB 0.568 19.595 19.000 0.043 0.000 1.137 77 A HN 0.929 nan 8.150 nan 0.000 0.527 78 L N 1.742 122.990 121.223 0.041 0.000 2.102 78 L HA 0.320 4.660 4.340 0.000 0.000 0.202 78 L C 1.151 178.068 176.870 0.079 0.000 1.076 78 L CA 1.240 56.116 54.840 0.060 0.000 0.761 78 L CB -0.235 41.809 42.059 -0.025 0.000 0.921 78 L HN 0.783 nan 8.230 nan 0.000 0.444 79 A N -1.203 121.651 122.820 0.057 0.000 2.594 79 A HA 0.649 4.969 4.320 0.000 0.000 0.296 79 A C -1.057 176.562 177.584 0.057 0.000 1.061 79 A CA -0.351 51.722 52.037 0.059 0.000 0.689 79 A CB 1.482 20.516 19.000 0.057 0.000 1.280 79 A HN -0.088 nan 8.150 nan 0.000 0.406 80 S N 0.465 116.200 115.700 0.057 0.000 2.519 80 S HA 0.760 5.230 4.470 0.000 0.000 0.309 80 S C -0.932 173.709 174.600 0.068 0.000 1.100 80 S CA -0.309 57.929 58.200 0.064 0.000 1.059 80 S CB 0.661 63.891 63.200 0.050 0.000 1.008 80 S HN 0.559 nan 8.310 nan 0.000 0.478 81 L N 2.495 123.774 121.223 0.093 0.000 2.376 81 L HA 0.720 5.060 4.340 0.000 0.000 0.258 81 L C -0.513 176.429 176.870 0.120 0.000 1.013 81 L CA -0.588 54.299 54.840 0.078 0.000 0.822 81 L CB 1.742 43.828 42.059 0.045 0.000 1.388 81 L HN 0.546 nan 8.230 nan 0.000 0.413 82 K N 0.850 121.299 120.400 0.082 0.000 2.550 82 K HA 0.458 4.778 4.320 0.000 0.000 0.252 82 K C -2.467 174.162 176.600 0.048 0.000 0.943 82 K CA -1.308 55.041 56.287 0.103 0.000 0.806 82 K CB 2.599 35.153 32.500 0.091 0.000 1.289 82 K HN 0.146 nan 8.250 nan 0.000 0.435 83 P HA -0.193 nan 4.420 nan 0.000 0.216 83 P C 0.692 178.003 177.300 0.018 0.000 1.153 83 P CA 1.405 64.513 63.100 0.013 0.000 0.858 83 P CB 0.227 31.935 31.700 0.014 0.000 0.789 84 S N -2.850 112.866 115.700 0.027 0.000 2.575 84 S HA 0.104 4.574 4.470 0.000 0.000 0.215 84 S C 1.393 176.004 174.600 0.019 0.000 0.966 84 S CA 0.133 58.345 58.200 0.020 0.000 0.911 84 S CB -0.675 62.538 63.200 0.022 0.000 0.780 84 S HN -0.053 nan 8.310 nan 0.000 0.514 85 V N 0.110 120.038 119.914 0.023 0.000 3.029 85 V HA 0.385 4.505 4.120 0.000 0.000 0.230 85 V C 0.540 176.645 176.094 0.019 0.000 1.254 85 V CA 0.247 62.559 62.300 0.021 0.000 1.276 85 V CB 0.146 31.985 31.823 0.026 0.000 1.080 85 V HN 0.516 nan 8.190 nan 0.000 0.495 86 Q N 0.515 120.328 119.800 0.021 0.000 3.550 86 Q HA 0.242 4.582 4.340 0.000 0.000 0.206 86 Q C -2.433 173.576 176.000 0.015 0.000 0.891 86 Q CA -1.112 54.702 55.803 0.018 0.000 0.737 86 Q CB 2.298 31.050 28.738 0.024 0.000 1.417 86 Q HN 0.268 nan 8.270 nan 0.000 0.460 87 P HA 0.026 nan 4.420 nan 0.000 0.231 87 P C -0.129 177.169 177.300 -0.005 0.000 1.168 87 P CA 0.512 63.607 63.100 -0.007 0.000 0.779 87 P CB 0.533 32.226 31.700 -0.012 0.000 0.844 88 T N -0.170 114.386 114.554 0.004 0.000 2.893 88 T HA 0.465 4.815 4.350 0.000 0.000 0.293 88 T C -0.969 173.741 174.700 0.017 0.000 1.027 88 T CA -0.434 61.672 62.100 0.009 0.000 0.988 88 T CB 2.412 71.282 68.868 0.003 0.000 1.043 88 T HN -0.400 nan 8.240 nan 0.000 0.461 89 V N 2.269 122.198 119.914 0.025 0.000 2.525 89 V HA 0.548 4.668 4.120 0.000 0.000 0.299 89 V C -0.102 176.014 176.094 0.037 0.000 1.034 89 V CA -0.740 61.579 62.300 0.032 0.000 0.863 89 V CB 2.011 33.859 31.823 0.041 0.000 0.999 89 V HN 0.914 nan 8.190 nan 0.000 0.423 90 S N 4.472 120.192 115.700 0.034 0.000 2.499 90 S HA 0.512 4.982 4.470 0.000 0.000 0.279 90 S C 0.761 175.392 174.600 0.051 0.000 1.219 90 S CA -0.531 57.691 58.200 0.037 0.000 1.062 90 S CB 0.758 63.974 63.200 0.026 0.000 0.978 90 S HN 0.615 nan 8.310 nan 0.000 0.489 91 L N 4.381 125.647 121.223 0.070 0.000 2.529 91 L HA 0.301 4.641 4.340 0.000 0.000 0.223 91 L C 1.885 178.804 176.870 0.081 0.000 1.113 91 L CA 0.319 55.222 54.840 0.107 0.000 0.861 91 L CB -0.524 41.641 42.059 0.176 0.000 1.012 91 L HN 0.983 nan 8.230 nan 0.000 0.461 92 G N 0.510 109.343 108.800 0.054 0.000 2.179 92 G HA2 -0.195 3.765 3.960 0.000 0.000 0.257 92 G HA3 -0.195 3.765 3.960 0.000 0.000 0.257 92 G C 0.774 175.694 174.900 0.034 0.000 1.010 92 G CA 0.294 45.413 45.100 0.032 0.000 0.736 92 G HN 0.792 nan 8.290 nan 0.000 0.513 93 G N -1.292 107.546 108.800 0.064 0.000 2.600 93 G HA2 -0.021 3.939 3.960 0.000 0.000 0.251 93 G HA3 -0.021 3.939 3.960 0.000 0.000 0.251 93 G C 0.028 174.992 174.900 0.105 0.000 1.142 93 G CA 0.158 45.296 45.100 0.064 0.000 0.994 93 G HN 1.631 nan 8.290 nan 0.000 0.511 94 F N 1.691 121.619 119.950 -0.038 0.000 2.468 94 F HA 0.349 4.876 4.527 0.000 0.000 0.356 94 F C 0.837 176.597 175.800 -0.067 0.000 1.167 94 F CA -0.715 57.258 58.000 -0.044 0.000 1.135 94 F CB 0.331 39.307 39.000 -0.039 0.000 1.197 94 F HN 0.286 nan 8.300 nan 0.000 0.569 95 E N 7.186 127.562 120.200 0.293 0.000 2.290 95 E HA 0.291 4.641 4.350 0.000 0.000 0.277 95 E C -0.519 176.177 176.600 0.160 0.000 1.035 95 E CA -0.111 56.375 56.400 0.143 0.000 0.873 95 E CB 1.753 31.495 29.700 0.069 0.000 1.029 95 E HN 0.596 nan 8.360 nan 0.000 0.419 96 I N 1.952 122.524 120.570 0.004 0.000 2.582 96 I HA 0.142 4.313 4.170 0.000 0.000 0.292 96 I C -0.140 175.956 176.117 -0.035 0.000 1.066 96 I CA -0.665 60.620 61.300 -0.027 0.000 1.053 96 I CB 2.386 40.281 38.000 -0.175 0.000 1.241 96 I HN 0.311 nan 8.210 nan 0.000 0.421 97 T N 7.051 121.622 114.554 0.028 0.000 2.729 97 T HA 0.261 4.611 4.350 0.000 0.000 0.296 97 T C -2.297 172.461 174.700 0.095 0.000 0.928 97 T CA -0.962 61.179 62.100 0.067 0.000 1.045 97 T CB 0.421 69.333 68.868 0.073 0.000 0.902 97 T HN 0.313 nan 8.240 nan 0.000 0.500 98 P HA 0.242 nan 4.420 nan 0.000 0.269 98 P C -2.652 174.710 177.300 0.103 0.000 1.215 98 P CA -1.432 61.810 63.100 0.238 0.000 0.780 98 P CB -0.440 31.428 31.700 0.281 0.000 0.898 99 P HA 0.240 nan 4.420 nan 0.000 0.271 99 P C -0.715 176.648 177.300 0.105 0.000 1.216 99 P CA 0.058 63.201 63.100 0.071 0.000 0.776 99 P CB 0.591 32.301 31.700 0.017 0.000 0.881 100 V N 4.106 124.116 119.914 0.159 0.000 3.012 100 V HA 0.485 4.605 4.120 0.000 0.000 0.307 100 V C -1.233 174.936 176.094 0.125 0.000 1.166 100 V CA -0.873 61.487 62.300 0.101 0.000 0.974 100 V CB 1.952 33.795 31.823 0.033 0.000 1.040 100 V HN 0.321 nan 8.190 nan 0.000 0.428 101 I N 6.223 126.840 120.570 0.079 0.000 2.377 101 I HA 0.459 4.629 4.170 0.000 0.000 0.293 101 I C -0.566 175.607 176.117 0.093 0.000 0.987 101 I CA -0.516 60.840 61.300 0.095 0.000 1.185 101 I CB 1.637 39.667 38.000 0.050 0.000 1.341 101 I HN 0.396 nan 8.210 nan 0.000 0.455 102 L N 6.738 128.056 121.223 0.158 0.000 2.309 102 L HA 0.618 4.958 4.340 0.000 0.000 0.282 102 L C -0.122 176.808 176.870 0.100 0.000 1.036 102 L CA -0.567 54.338 54.840 0.108 0.000 0.806 102 L CB 1.458 43.596 42.059 0.132 0.000 1.220 102 L HN 0.571 nan 8.230 nan 0.000 0.429 103 R N 3.469 124.002 120.500 0.055 0.000 2.574 103 R HA 0.397 4.737 4.340 0.000 0.000 0.288 103 R C -1.252 175.067 176.300 0.032 0.000 1.004 103 R CA -0.750 55.377 56.100 0.045 0.000 0.895 103 R CB 1.791 32.110 30.300 0.033 0.000 1.191 103 R HN 0.632 nan 8.270 nan 0.000 0.444 104 L N 6.000 127.241 121.223 0.030 0.000 2.515 104 L HA 0.074 4.414 4.340 0.000 0.000 0.281 104 L C 0.936 177.818 176.870 0.020 0.000 1.131 104 L CA 0.456 55.314 54.840 0.030 0.000 0.905 104 L CB 0.494 42.572 42.059 0.032 0.000 1.246 104 L HN 0.844 nan 8.230 nan 0.000 0.463 105 K N 2.393 122.804 120.400 0.018 0.000 2.186 105 K HA 0.008 4.328 4.320 0.000 0.000 0.202 105 K C 0.252 176.848 176.600 -0.007 0.000 1.052 105 K CA 0.837 57.128 56.287 0.007 0.000 0.965 105 K CB 0.355 32.861 32.500 0.010 0.000 0.746 105 K HN 0.741 nan 8.250 nan 0.000 0.457 106 S N -1.701 113.989 115.700 -0.017 0.000 2.588 106 S HA 0.663 5.133 4.470 0.000 0.000 0.269 106 S C -0.462 174.061 174.600 -0.127 0.000 1.157 106 S CA -0.422 57.743 58.200 -0.058 0.000 0.824 106 S CB 1.765 64.930 63.200 -0.058 0.000 1.126 106 S HN 0.446 nan 8.310 nan 0.000 0.464 107 G N 0.631 109.300 108.800 -0.219 0.000 2.629 107 G HA2 0.142 4.102 3.960 0.000 0.000 0.686 107 G HA3 0.142 4.102 3.960 0.000 0.000 0.686 107 G C 0.437 175.204 174.900 -0.221 0.000 1.232 107 G CA 0.299 45.092 45.100 -0.512 0.000 0.803 107 G HN 2.022 nan 8.290 nan 0.000 0.638 108 S N 0.342 115.959 115.700 -0.140 0.000 2.414 108 S HA 0.431 4.901 4.470 0.000 0.000 0.227 108 S C 2.216 176.914 174.600 0.164 0.000 1.022 108 S CA 1.386 59.624 58.200 0.064 0.000 0.958 108 S CB -0.371 62.882 63.200 0.089 0.000 0.797 108 S HN 2.901 nan 8.310 nan 0.000 0.493 109 G N 1.957 110.997 108.800 0.400 0.000 2.697 109 G HA2 -0.148 3.812 3.960 0.000 0.000 0.240 109 G HA3 -0.148 3.812 3.960 0.000 0.000 0.240 109 G C -3.126 171.816 174.900 0.070 0.000 1.346 109 G CA -0.432 44.767 45.100 0.166 0.000 0.887 109 G HN 0.538 nan 8.290 nan 0.000 0.569 110 P HA 0.549 nan 4.420 nan 0.000 0.277 110 P C -0.436 176.774 177.300 -0.150 0.000 1.240 110 P CA -0.401 62.632 63.100 -0.111 0.000 0.798 110 P CB 1.538 33.138 31.700 -0.166 0.000 0.979 111 V N 3.223 123.003 119.914 -0.223 0.000 2.487 111 V HA 0.329 4.449 4.120 0.000 0.000 0.298 111 V C -0.546 175.379 176.094 -0.283 0.000 1.028 111 V CA -0.533 61.683 62.300 -0.140 0.000 0.860 111 V CB 0.930 32.720 31.823 -0.055 0.000 0.991 111 V HN 0.391 nan 8.190 nan 0.000 0.427 112 Y N 2.773 123.038 120.300 -0.058 0.000 2.352 112 Y HA 0.700 5.250 4.550 0.000 0.000 0.326 112 Y C 0.154 176.019 175.900 -0.059 0.000 1.166 112 Y CA -0.773 57.285 58.100 -0.070 0.000 1.182 112 Y CB 1.899 40.317 38.460 -0.071 0.000 1.216 112 Y HN 0.349 nan 8.280 nan 0.000 0.474 113 V N 2.396 122.353 119.914 0.070 0.000 2.531 113 V HA 0.520 4.641 4.120 0.000 0.000 0.301 113 V C -0.661 175.460 176.094 0.046 0.000 1.034 113 V CA -0.806 61.526 62.300 0.054 0.000 0.865 113 V CB 1.732 33.585 31.823 0.051 0.000 0.995 113 V HN 0.845 nan 8.190 nan 0.000 0.424 114 S N 3.197 118.951 115.700 0.090 0.000 2.566 114 S HA 1.026 5.496 4.470 0.000 0.000 0.298 114 S C -0.134 174.580 174.600 0.189 0.000 1.083 114 S CA 0.116 58.379 58.200 0.105 0.000 0.978 114 S CB 2.395 65.626 63.200 0.052 0.000 1.073 114 S HN 1.490 nan 8.310 nan 0.000 0.491 115 G N 0.878 109.830 108.800 0.253 0.000 2.393 115 G HA2 0.457 4.418 3.960 0.000 0.000 0.264 115 G HA3 0.457 4.418 3.960 0.000 0.000 0.264 115 G C -2.172 172.851 174.900 0.206 0.000 1.221 115 G CA -0.777 44.432 45.100 0.183 0.000 0.912 115 G HN 0.767 nan 8.290 nan 0.000 0.483 116 Q N -0.310 119.570 119.800 0.134 0.000 2.342 116 Q HA 0.514 4.855 4.340 0.000 0.000 0.267 116 Q C -1.428 174.681 176.000 0.182 0.000 1.038 116 Q CA -0.938 54.963 55.803 0.164 0.000 0.832 116 Q CB 2.655 31.449 28.738 0.093 0.000 1.323 116 Q HN 0.567 nan 8.270 nan 0.000 0.448 117 H N 2.802 121.989 119.070 0.195 0.000 2.551 117 H HA 0.396 4.952 4.556 0.000 0.000 0.321 117 H C -1.600 173.884 175.328 0.259 0.000 1.028 117 H CA -0.675 55.514 56.048 0.235 0.000 1.215 117 H CB 0.413 30.419 29.762 0.407 0.000 1.414 117 H HN 0.509 nan 8.280 nan 0.000 0.480 118 L N 5.807 127.308 121.223 0.463 0.000 2.309 118 L HA 0.435 4.775 4.340 0.000 0.000 0.282 118 L C -0.549 176.449 176.870 0.214 0.000 1.036 118 L CA -1.114 53.858 54.840 0.220 0.000 0.806 118 L CB 1.849 43.970 42.059 0.104 0.000 1.220 118 L HN 0.367 nan 8.230 nan 0.000 0.429 119 V N 2.417 122.363 119.914 0.053 0.000 2.482 119 V HA 0.617 4.737 4.120 0.000 0.000 0.295 119 V C 0.094 176.146 176.094 -0.070 0.000 1.026 119 V CA -0.572 61.658 62.300 -0.117 0.000 0.856 119 V CB 1.588 33.311 31.823 -0.166 0.000 1.001 119 V HN 0.882 nan 8.190 nan 0.000 0.424 120 A N 4.745 127.528 122.820 -0.062 0.000 2.311 120 A HA 0.870 5.190 4.320 0.000 0.000 0.334 120 A C -0.543 177.032 177.584 -0.015 0.000 1.139 120 A CA -0.695 51.328 52.037 -0.024 0.000 0.830 120 A CB 1.025 20.023 19.000 -0.003 0.000 1.234 120 A HN 0.638 nan 8.150 nan 0.000 0.483 121 L N 1.165 122.387 121.223 -0.002 0.000 2.483 121 L HA 0.148 4.488 4.340 0.000 0.000 0.275 121 L C 0.994 177.875 176.870 0.019 0.000 1.220 121 L CA 0.669 55.515 54.840 0.011 0.000 0.833 121 L CB 0.029 42.094 42.059 0.009 0.000 1.102 121 L HN 0.922 nan 8.230 nan 0.000 0.490 122 E N 0.000 120.216 120.200 0.027 0.000 2.725 122 E HA 0.000 4.350 4.350 0.000 0.000 0.291 122 E CA 0.000 56.416 56.400 0.027 0.000 0.976 122 E CB 0.000 29.720 29.700 0.033 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440