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 3h4q_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXIRLGKXSD LDQILNLVEE AKELXKXXXX XXXXXXYPLL EHFEEDIAKD DATA SEQUENCE YLYVLEENDK IYGFIVVDQD QAEWYDDIDW PVNREGAFVI HRLTGSKEYK DATA SEQUENCE GAATELFNYV IDVVKARGAE VILTDTFALN KPAQGLFAKF GFHKVXXXXX DATA SEQUENCE XXXXXXXXXP FYAYYKNLK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.930 174.900 0.050 0.000 0.946 0 G CA 0.000 45.149 45.100 0.082 0.000 0.502 3 R N 4.935 125.451 120.500 0.025 0.000 2.766 3 R HA 0.740 5.081 4.340 0.001 0.000 0.270 3 R C -1.787 174.591 176.300 0.129 0.000 1.035 3 R CA -1.102 55.058 56.100 0.099 0.000 0.911 3 R CB 1.405 31.737 30.300 0.054 0.000 1.243 3 R HN 0.383 nan 8.270 nan 0.000 0.460 4 L N 1.287 122.523 121.223 0.022 0.000 2.456 4 L HA 0.303 4.644 4.340 0.001 0.000 0.272 4 L C 1.015 177.855 176.870 -0.050 0.000 1.189 4 L CA 0.101 54.865 54.840 -0.127 0.000 0.846 4 L CB 0.635 42.597 42.059 -0.162 0.000 1.111 4 L HN 0.890 nan 8.230 nan 0.000 0.475 5 G N 2.541 111.308 108.800 -0.056 0.000 2.527 5 G HA2 0.352 4.313 3.960 0.001 0.000 0.248 5 G HA3 0.352 4.313 3.960 0.001 0.000 0.248 5 G C -0.468 174.396 174.900 -0.060 0.000 1.231 5 G CA -0.440 44.631 45.100 -0.048 0.000 0.838 5 G HN 0.617 nan 8.290 nan 0.000 0.570 9 D N 1.783 122.132 120.400 -0.084 0.000 2.350 9 D HA 0.316 4.956 4.640 0.001 0.000 0.213 9 D C 1.695 177.900 176.300 -0.160 0.000 1.031 9 D CA 0.075 54.009 54.000 -0.109 0.000 0.861 9 D CB 0.137 40.871 40.800 -0.110 0.000 0.926 9 D HN 0.357 nan 8.370 nan 0.000 0.520 10 L N 1.546 122.676 121.223 -0.155 0.000 2.042 10 L HA -0.224 4.117 4.340 0.001 0.000 0.210 10 L C 2.239 178.996 176.870 -0.188 0.000 1.076 10 L CA 1.482 56.203 54.840 -0.198 0.000 0.749 10 L CB -0.320 41.660 42.059 -0.132 0.000 0.893 10 L HN 0.045 nan 8.230 nan 0.000 0.432 11 D N -0.731 119.594 120.400 -0.125 0.000 2.149 11 D HA -0.265 4.376 4.640 0.001 0.000 0.198 11 D C 1.917 178.149 176.300 -0.115 0.000 0.990 11 D CA 1.415 55.354 54.000 -0.101 0.000 0.839 11 D CB -0.463 40.296 40.800 -0.069 0.000 0.948 11 D HN 0.416 nan 8.370 nan 0.000 0.460 12 Q N -0.137 119.587 119.800 -0.128 0.000 2.083 12 Q HA 0.022 4.363 4.340 0.001 0.000 0.198 12 Q C 2.694 178.603 176.000 -0.152 0.000 0.969 12 Q CA 0.705 56.436 55.803 -0.121 0.000 0.838 12 Q CB -0.007 28.661 28.738 -0.117 0.000 0.900 12 Q HN 0.387 nan 8.270 nan 0.000 0.436 13 I N 0.862 121.269 120.570 -0.272 0.000 2.163 13 I HA -0.330 3.841 4.170 0.001 0.000 0.243 13 I C 2.246 178.116 176.117 -0.412 0.000 1.085 13 I CA 1.248 62.246 61.300 -0.502 0.000 1.347 13 I CB -0.294 37.152 38.000 -0.923 0.000 1.044 13 I HN 0.205 nan 8.210 nan 0.000 0.408 14 L N 0.294 121.318 121.223 -0.332 0.000 2.046 14 L HA -0.249 4.092 4.340 0.001 0.000 0.208 14 L C 2.294 179.139 176.870 -0.042 0.000 1.077 14 L CA 1.768 56.514 54.840 -0.156 0.000 0.747 14 L CB -0.752 41.254 42.059 -0.088 0.000 0.896 14 L HN 0.346 nan 8.230 nan 0.000 0.432 15 N N 0.102 118.773 118.700 -0.048 0.000 2.289 15 N HA -0.152 4.589 4.740 0.001 0.000 0.184 15 N C 1.834 177.361 175.510 0.027 0.000 1.016 15 N CA 0.855 53.900 53.050 -0.008 0.000 0.872 15 N CB -0.011 38.462 38.487 -0.024 0.000 0.973 15 N HN 0.222 nan 8.380 nan 0.000 0.433 16 L N -0.742 120.509 121.223 0.047 0.000 2.093 16 L HA -0.093 4.248 4.340 0.001 0.000 0.208 16 L C 2.099 179.058 176.870 0.148 0.000 1.085 16 L CA 0.570 55.477 54.840 0.113 0.000 0.755 16 L CB -0.417 41.762 42.059 0.200 0.000 0.904 16 L HN 0.087 nan 8.230 nan 0.000 0.435 17 V N -0.161 119.867 119.914 0.191 0.000 2.261 17 V HA -0.292 3.829 4.120 0.001 0.000 0.246 17 V C 2.613 178.789 176.094 0.135 0.000 1.047 17 V CA 2.105 64.534 62.300 0.216 0.000 1.015 17 V CB -0.497 31.497 31.823 0.284 0.000 0.642 17 V HN 0.394 nan 8.190 nan 0.000 0.446 18 E N -0.934 119.326 120.200 0.099 0.000 2.153 18 E HA -0.262 4.089 4.350 0.001 0.000 0.194 18 E C 2.147 178.783 176.600 0.060 0.000 0.988 18 E CA 1.094 57.536 56.400 0.071 0.000 0.811 18 E CB -0.335 29.395 29.700 0.051 0.000 0.746 18 E HN 0.843 nan 8.360 nan 0.000 0.466 19 E N 0.078 120.314 120.200 0.059 0.000 2.072 19 E HA -0.177 4.174 4.350 0.001 0.000 0.191 19 E C 2.219 178.851 176.600 0.053 0.000 0.985 19 E CA 0.968 57.399 56.400 0.051 0.000 0.801 19 E CB -0.250 29.480 29.700 0.049 0.000 0.750 19 E HN 0.355 nan 8.360 nan 0.000 0.452 20 A N 1.456 124.314 122.820 0.064 0.000 1.877 20 A HA -0.222 4.098 4.320 0.001 0.000 0.216 20 A C 2.055 179.676 177.584 0.061 0.000 1.186 20 A CA 1.820 53.892 52.037 0.059 0.000 0.620 20 A CB -0.421 18.620 19.000 0.068 0.000 0.822 20 A HN 0.164 nan 8.150 nan 0.000 0.443 21 K N -0.413 120.029 120.400 0.069 0.000 2.032 21 K HA -0.125 4.196 4.320 0.001 0.000 0.209 21 K C 2.033 178.662 176.600 0.049 0.000 1.048 21 K CA 1.616 57.940 56.287 0.062 0.000 0.927 21 K CB -0.233 32.306 32.500 0.065 0.000 0.712 21 K HN 0.460 nan 8.250 nan 0.000 0.441 22 E N 0.915 121.142 120.200 0.045 0.000 2.204 22 E HA -0.067 4.284 4.350 0.001 0.000 0.195 22 E C 1.153 177.774 176.600 0.036 0.000 0.990 22 E CA 0.407 56.829 56.400 0.037 0.000 0.821 22 E CB -0.363 29.357 29.700 0.034 0.000 0.750 22 E HN 0.290 nan 8.360 nan 0.000 0.477 37 P HA 0.108 nan 4.420 nan 0.000 0.239 37 P C 1.456 178.602 177.300 -0.256 0.000 1.188 37 P CA 1.568 64.559 63.100 -0.182 0.000 0.794 37 P CB 0.175 31.794 31.700 -0.136 0.000 0.937 38 L N -2.946 118.206 121.223 -0.118 0.000 2.217 38 L HA 0.054 4.395 4.340 0.001 0.000 0.211 38 L C 2.328 179.141 176.870 -0.095 0.000 1.107 38 L CA 0.727 55.478 54.840 -0.148 0.000 0.783 38 L CB -1.105 40.903 42.059 -0.085 0.000 0.919 38 L HN -0.163 nan 8.230 nan 0.000 0.442 39 L N 0.929 122.168 121.223 0.028 0.000 2.017 39 L HA -0.183 4.158 4.340 0.001 0.000 0.208 39 L C 3.173 180.061 176.870 0.030 0.000 1.073 39 L CA 2.068 56.975 54.840 0.112 0.000 0.745 39 L CB -0.568 41.521 42.059 0.049 0.000 0.894 39 L HN 0.535 nan 8.230 nan 0.000 0.432 40 E N -0.833 119.307 120.200 -0.099 0.000 2.085 40 E HA -0.317 4.034 4.350 0.001 0.000 0.194 40 E C 1.911 178.444 176.600 -0.111 0.000 0.994 40 E CA 1.825 58.139 56.400 -0.142 0.000 0.801 40 E CB -1.064 28.486 29.700 -0.250 0.000 0.743 40 E HN 0.664 nan 8.360 nan 0.000 0.453 41 H N -1.317 117.689 119.070 -0.107 0.000 2.428 41 H HA 0.079 4.636 4.556 0.001 0.000 0.296 41 H C 1.990 177.238 175.328 -0.134 0.000 1.062 41 H CA 1.134 57.087 56.048 -0.157 0.000 1.350 41 H CB -0.318 29.293 29.762 -0.253 0.000 1.403 41 H HN 0.461 nan 8.280 nan 0.000 0.533 42 F N 1.411 121.404 119.950 0.071 0.000 2.163 42 F HA -0.066 4.462 4.527 0.001 0.000 0.297 42 F C 2.474 178.258 175.800 -0.027 0.000 1.094 42 F CA 0.817 58.815 58.000 -0.004 0.000 1.290 42 F CB -0.360 38.590 39.000 -0.082 0.000 1.017 42 F HN 0.144 nan 8.300 nan 0.000 0.483 43 E N 0.051 120.343 120.200 0.154 0.000 2.085 43 E HA -0.240 4.111 4.350 0.001 0.000 0.194 43 E C 2.058 178.678 176.600 0.034 0.000 0.994 43 E CA 1.632 58.068 56.400 0.060 0.000 0.801 43 E CB -0.251 29.463 29.700 0.024 0.000 0.743 43 E HN 0.521 nan 8.360 nan 0.000 0.453 44 E N 0.562 120.788 120.200 0.042 0.000 2.072 44 E HA -0.179 4.172 4.350 0.001 0.000 0.191 44 E C 1.756 178.356 176.600 -0.000 0.000 0.985 44 E CA 1.044 57.454 56.400 0.017 0.000 0.801 44 E CB 0.030 29.757 29.700 0.046 0.000 0.750 44 E HN 0.215 nan 8.360 nan 0.000 0.452 45 D N 0.714 121.154 120.400 0.067 0.000 2.117 45 D HA -0.146 4.495 4.640 0.001 0.000 0.197 45 D C 1.971 178.284 176.300 0.022 0.000 0.987 45 D CA 0.907 54.970 54.000 0.105 0.000 0.829 45 D CB -0.160 40.771 40.800 0.218 0.000 0.961 45 D HN 0.197 nan 8.370 nan 0.000 0.460 46 I N 0.999 121.581 120.570 0.022 0.000 2.315 46 I HA -0.212 3.959 4.170 0.001 0.000 0.248 46 I C 2.390 178.463 176.117 -0.074 0.000 1.117 46 I CA 0.820 62.104 61.300 -0.027 0.000 1.404 46 I CB -0.109 37.878 38.000 -0.022 0.000 1.071 46 I HN -0.082 nan 8.210 nan 0.000 0.419 47 A N 0.514 123.287 122.820 -0.078 0.000 2.015 47 A HA -0.156 4.165 4.320 0.001 0.000 0.219 47 A C 2.081 179.566 177.584 -0.165 0.000 1.163 47 A CA 1.322 53.301 52.037 -0.097 0.000 0.646 47 A CB -0.291 18.664 19.000 -0.075 0.000 0.806 47 A HN 0.341 nan 8.150 nan 0.000 0.448 48 K N -0.279 119.956 120.400 -0.274 0.000 2.387 48 K HA 0.086 4.407 4.320 0.001 0.000 0.198 48 K C -0.651 175.644 176.600 -0.508 0.000 1.022 48 K CA 0.212 56.188 56.287 -0.519 0.000 1.128 48 K CB 0.283 32.186 32.500 -0.995 0.000 0.853 48 K HN 0.228 nan 8.250 nan 0.000 0.523 49 D N 0.238 120.490 120.400 -0.248 0.000 2.697 49 D HA -0.210 4.431 4.640 0.001 0.000 0.235 49 D C -0.458 175.836 176.300 -0.011 0.000 1.167 49 D CA 0.963 54.881 54.000 -0.138 0.000 0.656 49 D CB -0.936 39.806 40.800 -0.097 0.000 1.025 49 D HN 0.313 nan 8.370 nan 0.000 0.419 50 Y N -0.782 119.502 120.300 -0.025 0.000 2.481 50 Y HA 0.376 4.927 4.550 0.001 0.000 0.247 50 Y C 1.028 176.961 175.900 0.055 0.000 1.151 50 Y CA -0.462 57.662 58.100 0.040 0.000 1.238 50 Y CB 0.501 39.024 38.460 0.105 0.000 1.179 50 Y HN 0.226 nan 8.280 nan 0.000 0.524 51 L N 0.258 121.550 121.223 0.115 0.000 2.333 51 L HA 0.522 4.862 4.340 0.001 0.000 0.280 51 L C -1.631 175.245 176.870 0.010 0.000 1.004 51 L CA -0.707 54.224 54.840 0.150 0.000 0.820 51 L CB 1.174 43.326 42.059 0.155 0.000 1.247 51 L HN -0.088 nan 8.230 nan 0.000 0.416 52 Y N 3.628 124.022 120.300 0.158 0.000 2.487 52 Y HA 0.660 5.211 4.550 0.001 0.000 0.337 52 Y C 0.037 175.994 175.900 0.095 0.000 1.076 52 Y CA -0.608 57.543 58.100 0.084 0.000 1.115 52 Y CB 2.128 40.609 38.460 0.034 0.000 1.235 52 Y HN 0.390 nan 8.280 nan 0.000 0.468 53 V N 1.102 121.143 119.914 0.211 0.000 2.914 53 V HA 0.658 4.779 4.120 0.001 0.000 0.314 53 V C -1.378 174.777 176.094 0.103 0.000 1.084 53 V CA -1.212 61.181 62.300 0.155 0.000 0.963 53 V CB 2.002 33.878 31.823 0.089 0.000 1.025 53 V HN 0.734 nan 8.190 nan 0.000 0.432 54 L N 2.572 123.864 121.223 0.114 0.000 2.287 54 L HA 0.729 5.070 4.340 0.001 0.000 0.287 54 L C -0.338 176.648 176.870 0.194 0.000 1.022 54 L CA -0.023 54.891 54.840 0.124 0.000 0.814 54 L CB 1.108 43.243 42.059 0.127 0.000 1.217 54 L HN 1.054 nan 8.230 nan 0.000 0.420 55 E N 3.975 124.281 120.200 0.177 0.000 2.275 55 E HA 0.278 4.628 4.350 0.001 0.000 0.270 55 E C -1.905 174.820 176.600 0.208 0.000 0.882 55 E CA -0.365 56.144 56.400 0.181 0.000 0.758 55 E CB 2.292 32.042 29.700 0.083 0.000 1.195 55 E HN 0.440 nan 8.360 nan 0.000 0.419 56 E N 2.759 123.143 120.200 0.306 0.000 2.266 56 E HA 0.594 4.945 4.350 0.001 0.000 0.268 56 E C 0.144 176.857 176.600 0.187 0.000 0.879 56 E CA 0.700 57.235 56.400 0.225 0.000 0.762 56 E CB 1.078 30.899 29.700 0.202 0.000 1.199 56 E HN 1.076 nan 8.360 nan 0.000 0.422 57 N N 0.334 119.097 118.700 0.105 0.000 1.324 57 N HA -0.371 4.370 4.740 0.001 0.000 0.111 57 N C 1.057 176.595 175.510 0.047 0.000 0.839 57 N CA 2.215 55.305 53.050 0.068 0.000 0.856 57 N CB -2.112 36.420 38.487 0.075 0.000 0.936 57 N HN 1.385 nan 8.380 nan 0.000 0.657 58 D N -0.684 119.728 120.400 0.020 0.000 2.340 58 D HA 0.398 5.039 4.640 0.001 0.000 0.220 58 D C 0.879 177.156 176.300 -0.039 0.000 1.039 58 D CA 1.658 55.655 54.000 -0.004 0.000 0.866 58 D CB -0.058 40.734 40.800 -0.013 0.000 0.913 58 D HN 0.832 nan 8.370 nan 0.000 0.523 59 K N 0.255 120.618 120.400 -0.062 0.000 2.276 59 K HA 0.540 4.861 4.320 0.001 0.000 0.283 59 K C -0.440 175.967 176.600 -0.322 0.000 1.044 59 K CA -0.488 55.664 56.287 -0.225 0.000 0.944 59 K CB 0.322 32.620 32.500 -0.338 0.000 1.012 59 K HN 0.406 nan 8.250 nan 0.000 0.472 60 I N 5.157 125.542 120.570 -0.309 0.000 2.325 60 I HA 0.262 4.432 4.170 0.001 0.000 0.291 60 I C 0.061 176.005 176.117 -0.288 0.000 1.019 60 I CA -0.221 60.966 61.300 -0.189 0.000 1.302 60 I CB 0.869 38.819 38.000 -0.083 0.000 1.401 60 I HN 0.817 nan 8.210 nan 0.000 0.485 61 Y N 4.443 124.799 120.300 0.093 0.000 2.467 61 Y HA 0.448 4.999 4.550 0.001 0.000 0.250 61 Y C 1.116 177.038 175.900 0.036 0.000 1.155 61 Y CA -0.287 57.872 58.100 0.100 0.000 1.249 61 Y CB 0.835 39.420 38.460 0.209 0.000 1.146 61 Y HN 0.615 nan 8.280 nan 0.000 0.524 62 G N -0.235 108.662 108.800 0.161 0.000 2.338 62 G HA2 0.425 4.386 3.960 0.001 0.000 0.295 62 G HA3 0.425 4.386 3.960 0.001 0.000 0.295 62 G C -1.768 173.236 174.900 0.173 0.000 1.461 62 G CA -0.796 44.352 45.100 0.080 0.000 0.817 62 G HN 0.019 nan 8.290 nan 0.000 0.556 63 F N -1.064 118.886 119.950 0.001 0.000 2.685 63 F HA 0.917 5.445 4.527 0.001 0.000 0.315 63 F C -1.189 174.636 175.800 0.042 0.000 1.126 63 F CA -1.575 56.440 58.000 0.025 0.000 0.950 63 F CB 1.935 40.937 39.000 0.003 0.000 1.360 63 F HN 0.655 nan 8.300 nan 0.000 0.469 64 I N 1.583 122.320 120.570 0.280 0.000 2.752 64 I HA 0.652 4.823 4.170 0.001 0.000 0.295 64 I C -1.906 174.424 176.117 0.355 0.000 1.219 64 I CA -0.953 60.442 61.300 0.159 0.000 1.030 64 I CB 2.284 40.302 38.000 0.030 0.000 1.259 64 I HN 0.616 nan 8.210 nan 0.000 0.423 65 V N 7.410 127.512 119.914 0.314 0.000 2.409 65 V HA 0.610 4.731 4.120 0.001 0.000 0.291 65 V C -0.674 175.586 176.094 0.277 0.000 1.020 65 V CA -0.601 61.912 62.300 0.355 0.000 0.848 65 V CB 1.683 33.746 31.823 0.399 0.000 0.990 65 V HN 0.473 nan 8.190 nan 0.000 0.430 66 V N 5.228 125.307 119.914 0.277 0.000 2.808 66 V HA 0.919 5.040 4.120 0.001 0.000 0.308 66 V C -1.391 174.749 176.094 0.076 0.000 1.099 66 V CA -0.122 62.290 62.300 0.188 0.000 0.920 66 V CB 2.276 34.228 31.823 0.215 0.000 1.014 66 V HN 1.152 nan 8.190 nan 0.000 0.425 67 D N 3.242 123.626 120.400 -0.026 0.000 2.992 67 D HA 0.265 4.906 4.640 0.001 0.000 0.349 67 D C -0.476 175.685 176.300 -0.231 0.000 1.393 67 D CA -0.388 53.402 54.000 -0.349 0.000 0.887 67 D CB 1.092 41.212 40.800 -1.133 0.000 1.447 67 D HN 0.344 nan 8.370 nan 0.000 0.524 68 Q N -0.834 118.751 119.800 -0.358 0.000 2.179 68 Q HA 0.241 4.581 4.340 0.001 0.000 0.213 68 Q C -0.863 175.028 176.000 -0.183 0.000 0.833 68 Q CA -0.372 55.220 55.803 -0.351 0.000 0.990 68 Q CB 0.692 29.124 28.738 -0.509 0.000 1.132 68 Q HN 0.305 nan 8.270 nan 0.000 0.493 69 D N 2.318 122.664 120.400 -0.090 0.000 2.317 69 D HA 0.085 4.726 4.640 0.001 0.000 0.252 69 D C -0.162 176.127 176.300 -0.018 0.000 1.174 69 D CA 0.383 54.354 54.000 -0.049 0.000 0.866 69 D CB 0.877 41.648 40.800 -0.047 0.000 1.127 69 D HN 0.096 nan 8.370 nan 0.000 0.467 70 Q N 0.630 120.357 119.800 -0.122 0.000 2.245 70 Q HA 0.594 4.935 4.340 0.001 0.000 0.256 70 Q C -0.273 175.471 176.000 -0.426 0.000 0.942 70 Q CA -1.018 54.622 55.803 -0.271 0.000 0.896 70 Q CB 2.005 30.636 28.738 -0.179 0.000 1.272 70 Q HN 0.493 nan 8.270 nan 0.000 0.442 71 A N 1.821 124.093 122.820 -0.913 0.000 2.511 71 A HA 0.259 4.580 4.320 0.001 0.000 0.242 71 A C 1.248 178.582 177.584 -0.417 0.000 1.069 71 A CA 0.570 52.198 52.037 -0.682 0.000 0.763 71 A CB -0.050 18.356 19.000 -0.990 0.000 1.001 71 A HN 0.982 nan 8.150 nan 0.000 0.498 72 E N 3.117 123.254 120.200 -0.105 0.000 2.130 72 E HA -0.244 4.107 4.350 0.001 0.000 0.196 72 E C 1.674 178.358 176.600 0.139 0.000 0.998 72 E CA 1.890 58.306 56.400 0.027 0.000 0.806 72 E CB -0.935 28.813 29.700 0.080 0.000 0.738 72 E HN 1.121 nan 8.360 nan 0.000 0.459 73 W N -0.626 120.756 121.300 0.138 0.000 2.525 73 W HA -0.078 4.583 4.660 0.002 0.000 0.259 73 W C 1.372 178.142 176.519 0.418 0.000 1.253 73 W CA 0.754 58.244 57.345 0.242 0.000 1.262 73 W CB -0.636 28.970 29.460 0.242 0.000 1.122 73 W HN 0.257 nan 8.180 nan 0.000 0.607 74 Y N 2.675 122.760 120.300 -0.360 0.000 2.207 74 Y HA -0.206 4.345 4.550 0.001 0.000 0.287 74 Y C 2.010 178.058 175.900 0.245 0.000 1.156 74 Y CA 1.416 59.445 58.100 -0.119 0.000 1.182 74 Y CB -1.389 36.996 38.460 -0.124 0.000 0.979 74 Y HN -0.037 nan 8.280 nan 0.000 0.521 75 D N -0.202 120.380 120.400 0.302 0.000 2.311 75 D HA -0.138 4.503 4.640 0.001 0.000 0.212 75 D C 1.197 177.642 176.300 0.241 0.000 0.972 75 D CA 1.195 55.340 54.000 0.243 0.000 0.887 75 D CB -0.274 40.617 40.800 0.151 0.000 0.915 75 D HN 0.397 nan 8.370 nan 0.000 0.497 76 D N -0.283 120.284 120.400 0.278 0.000 2.349 76 D HA 0.067 4.707 4.640 0.001 0.000 0.224 76 D C 0.681 177.075 176.300 0.158 0.000 1.029 76 D CA 0.137 54.274 54.000 0.229 0.000 0.879 76 D CB 0.764 41.740 40.800 0.293 0.000 0.906 76 D HN 0.293 nan 8.370 nan 0.000 0.528 77 I N 0.699 121.340 120.570 0.119 0.000 2.460 77 I HA 0.198 4.369 4.170 0.001 0.000 0.298 77 I C 0.598 176.635 176.117 -0.134 0.000 0.989 77 I CA -0.721 60.494 61.300 -0.142 0.000 1.173 77 I CB 1.664 39.311 38.000 -0.588 0.000 1.338 77 I HN -0.207 nan 8.210 nan 0.000 0.456 78 D N 6.155 126.458 120.400 -0.163 0.000 2.483 78 D HA 0.256 4.897 4.640 0.001 0.000 0.220 78 D C -0.812 175.426 176.300 -0.104 0.000 1.173 78 D CA -0.448 53.517 54.000 -0.059 0.000 0.964 78 D CB -0.068 nan 40.800 nan 0.000 1.046 78 D HN 0.379 nan 8.370 nan 0.000 0.517 79 W N 1.760 123.023 121.300 -0.062 0.000 2.190 79 W HA 0.378 5.039 4.660 0.002 0.000 0.330 79 W C -0.981 175.443 176.519 -0.160 0.000 1.299 79 W CA -1.676 55.597 57.345 -0.119 0.000 1.215 79 W CB 1.013 30.385 29.460 -0.147 0.000 1.147 79 W HN 0.351 nan 8.180 nan 0.000 0.563 80 P HA 0.128 nan 4.420 nan 0.000 0.261 80 P C -0.611 176.572 177.300 -0.196 0.000 1.352 80 P CA 0.423 63.461 63.100 -0.103 0.000 0.891 80 P CB 0.715 32.349 31.700 -0.110 0.000 1.383 81 V N 0.310 120.090 119.914 -0.222 0.000 3.078 81 V HA 0.435 4.556 4.120 0.001 0.000 0.311 81 V C -1.024 174.973 176.094 -0.163 0.000 1.138 81 V CA -1.103 61.050 62.300 -0.245 0.000 1.007 81 V CB 2.573 34.131 31.823 -0.442 0.000 1.045 81 V HN -0.096 nan 8.190 nan 0.000 0.432 82 N N 3.176 121.796 118.700 -0.134 0.000 2.497 82 N HA 0.320 5.061 4.740 0.001 0.000 0.271 82 N C 0.568 175.979 175.510 -0.165 0.000 1.142 82 N CA 0.286 53.263 53.050 -0.120 0.000 0.965 82 N CB 1.076 39.514 38.487 -0.081 0.000 1.077 82 N HN 0.646 nan 8.380 nan 0.000 0.462 83 R N 1.388 121.767 120.500 -0.202 0.000 2.282 83 R HA 0.069 4.409 4.340 0.001 0.000 0.195 83 R C 0.036 176.234 176.300 -0.170 0.000 0.909 83 R CA 0.136 56.084 56.100 -0.253 0.000 1.039 83 R CB -0.074 29.987 30.300 -0.399 0.000 1.015 83 R HN 0.732 nan 8.270 nan 0.000 0.513 84 E N 1.128 121.253 120.200 -0.124 0.000 2.729 84 E HA 0.121 4.472 4.350 0.001 0.000 0.246 84 E C 0.953 177.496 176.600 -0.094 0.000 0.984 84 E CA 0.644 56.987 56.400 -0.096 0.000 0.951 84 E CB -0.918 28.741 29.700 -0.068 0.000 0.914 84 E HN 0.453 nan 8.360 nan 0.000 0.509 85 G N 0.772 109.502 108.800 -0.116 0.000 2.168 85 G HA2 0.088 4.049 3.960 0.001 0.000 0.263 85 G HA3 0.088 4.049 3.960 0.001 0.000 0.263 85 G C 0.753 175.552 174.900 -0.167 0.000 0.977 85 G CA 0.771 45.788 45.100 -0.138 0.000 0.659 85 G HN 2.075 nan 8.290 nan 0.000 0.533 86 A N -0.618 122.118 122.820 -0.140 0.000 2.425 86 A HA 0.690 5.011 4.320 0.001 0.000 0.242 86 A C 0.143 177.635 177.584 -0.153 0.000 1.077 86 A CA 0.035 52.029 52.037 -0.070 0.000 0.781 86 A CB 0.320 19.271 19.000 -0.082 0.000 1.020 86 A HN 0.578 nan 8.150 nan 0.000 0.494 87 F N 0.171 120.109 119.950 -0.020 0.000 2.378 87 F HA 0.523 5.051 4.527 0.001 0.000 0.325 87 F C 0.309 176.098 175.800 -0.018 0.000 1.097 87 F CA -0.085 57.903 58.000 -0.020 0.000 1.079 87 F CB 1.817 40.821 39.000 0.007 0.000 1.240 87 F HN 0.242 nan 8.300 nan 0.000 0.519 88 V N 3.808 123.770 119.914 0.080 0.000 2.623 88 V HA 0.352 4.473 4.120 0.001 0.000 0.304 88 V C -0.340 175.608 176.094 -0.244 0.000 1.054 88 V CA -0.837 61.407 62.300 -0.094 0.000 0.882 88 V CB 1.906 33.548 31.823 -0.301 0.000 1.002 88 V HN 0.484 nan 8.190 nan 0.000 0.424 89 I N 4.725 125.211 120.570 -0.140 0.000 2.301 89 I HA 0.335 4.506 4.170 0.001 0.000 0.292 89 I C 1.010 177.027 176.117 -0.166 0.000 1.046 89 I CA -0.387 60.819 61.300 -0.157 0.000 1.282 89 I CB 0.733 38.603 38.000 -0.217 0.000 1.409 89 I HN 0.726 nan 8.210 nan 0.000 0.484 90 H N 4.842 123.959 119.070 0.079 0.000 2.486 90 H HA 0.243 4.800 4.556 0.001 0.000 0.287 90 H C 0.462 175.861 175.328 0.117 0.000 1.010 90 H CA 0.371 56.487 56.048 0.113 0.000 1.324 90 H CB 0.517 30.329 29.762 0.084 0.000 1.446 90 H HN 0.423 nan 8.280 nan 0.000 0.537 91 R N 0.293 120.908 120.500 0.192 0.000 2.604 91 R HA 0.397 4.738 4.340 0.001 0.000 0.270 91 R C -2.344 173.925 176.300 -0.052 0.000 1.052 91 R CA -0.673 55.506 56.100 0.132 0.000 0.902 91 R CB 1.496 31.976 30.300 0.301 0.000 1.233 91 R HN 0.057 nan 8.270 nan 0.000 0.455 92 L N 1.896 122.996 121.223 -0.205 0.000 2.493 92 L HA 0.769 5.109 4.340 0.001 0.000 0.265 92 L C -1.653 174.971 176.870 -0.411 0.000 0.954 92 L CA 0.254 54.876 54.840 -0.363 0.000 0.844 92 L CB 2.688 44.498 42.059 -0.414 0.000 1.302 92 L HN 0.733 nan 8.230 nan 0.000 0.405 93 T N 3.179 117.390 114.554 -0.572 0.000 2.956 93 T HA 0.780 5.131 4.350 0.001 0.000 0.312 93 T C -0.146 174.367 174.700 -0.312 0.000 1.151 93 T CA -0.158 61.684 62.100 -0.430 0.000 1.024 93 T CB 1.719 70.281 68.868 -0.511 0.000 1.140 93 T HN 0.864 nan 8.240 nan 0.000 0.473 94 G N 1.213 109.910 108.800 -0.173 0.000 2.857 94 G HA2 0.814 4.775 3.960 0.001 0.000 0.217 94 G HA3 0.814 4.775 3.960 0.001 0.000 0.217 94 G C -0.526 174.355 174.900 -0.032 0.000 1.357 94 G CA -0.510 44.520 45.100 -0.117 0.000 1.033 94 G HN 1.064 nan 8.290 nan 0.000 0.571 95 S N -3.327 112.383 115.700 0.016 0.000 2.618 95 S HA 0.644 5.115 4.470 0.001 0.000 0.277 95 S C 0.982 175.641 174.600 0.098 0.000 1.138 95 S CA 0.450 58.703 58.200 0.088 0.000 0.844 95 S CB 1.451 64.761 63.200 0.184 0.000 1.127 95 S HN 1.047 nan 8.310 nan 0.000 0.474 96 K N 0.713 121.172 120.400 0.099 0.000 2.057 96 K HA -0.015 4.306 4.320 0.001 0.000 0.207 96 K C 1.967 178.642 176.600 0.124 0.000 1.049 96 K CA 2.182 58.523 56.287 0.090 0.000 0.931 96 K CB -1.655 30.890 32.500 0.074 0.000 0.714 96 K HN 0.674 nan 8.250 nan 0.000 0.440 97 E N -1.941 118.369 120.200 0.184 0.000 2.268 97 E HA 0.012 4.363 4.350 0.001 0.000 0.195 97 E C -0.136 176.608 176.600 0.239 0.000 0.995 97 E CA 0.841 57.373 56.400 0.221 0.000 0.836 97 E CB -0.199 29.702 29.700 0.334 0.000 0.763 97 E HN 0.702 nan 8.360 nan 0.000 0.491 98 Y N -0.593 119.752 120.300 0.076 0.000 2.412 98 Y HA 0.236 4.786 4.550 0.001 0.000 0.339 98 Y C 0.540 176.455 175.900 0.026 0.000 1.151 98 Y CA -1.264 56.826 58.100 -0.018 0.000 1.355 98 Y CB 0.151 38.489 38.460 -0.202 0.000 1.120 98 Y HN -0.211 nan 8.280 nan 0.000 0.529 99 K N 1.647 122.061 120.400 0.022 0.000 2.097 99 K HA -0.038 4.282 4.320 0.001 0.000 0.206 99 K C 2.108 178.566 176.600 -0.236 0.000 1.049 99 K CA 1.329 57.566 56.287 -0.083 0.000 0.933 99 K CB -0.804 31.690 32.500 -0.011 0.000 0.717 99 K HN 0.880 nan 8.250 nan 0.000 0.442 100 G N 0.835 109.470 108.800 -0.274 0.000 2.516 100 G HA2 -0.216 3.745 3.960 0.001 0.000 0.221 100 G HA3 -0.216 3.745 3.960 0.001 0.000 0.221 100 G C 1.605 176.103 174.900 -0.670 0.000 1.107 100 G CA 0.901 45.817 45.100 -0.307 0.000 0.747 100 G HN 0.541 nan 8.290 nan 0.000 0.567 101 A N 1.009 123.071 122.820 -1.263 0.000 1.978 101 A HA 0.215 4.536 4.320 0.001 0.000 0.220 101 A C 2.794 180.214 177.584 -0.274 0.000 1.170 101 A CA 2.133 53.723 52.037 -0.745 0.000 0.636 101 A CB -0.614 18.073 19.000 -0.522 0.000 0.810 101 A HN 0.745 nan 8.150 nan 0.000 0.448 102 A N -0.915 121.775 122.820 -0.217 0.000 1.877 102 A HA -0.079 4.242 4.320 0.001 0.000 0.216 102 A C 2.312 179.914 177.584 0.030 0.000 1.186 102 A CA 2.258 54.236 52.037 -0.100 0.000 0.620 102 A CB -1.258 17.687 19.000 -0.091 0.000 0.822 102 A HN 0.431 nan 8.150 nan 0.000 0.443 103 T N 0.111 114.710 114.554 0.075 0.000 2.746 103 T HA -0.141 4.210 4.350 0.001 0.000 0.267 103 T C 1.750 176.588 174.700 0.230 0.000 1.039 103 T CA 1.626 63.881 62.100 0.258 0.000 1.142 103 T CB -0.278 68.697 68.868 0.177 0.000 0.866 103 T HN 0.633 nan 8.240 nan 0.000 0.444 104 E N 0.679 120.942 120.200 0.106 0.000 2.106 104 E HA -0.021 4.330 4.350 0.001 0.000 0.192 104 E C 2.260 178.921 176.600 0.100 0.000 0.984 104 E CA 0.726 57.195 56.400 0.115 0.000 0.806 104 E CB -0.249 29.511 29.700 0.100 0.000 0.750 104 E HN 0.423 nan 8.360 nan 0.000 0.458 105 L N 0.066 121.314 121.223 0.042 0.000 2.027 105 L HA -0.161 4.180 4.340 0.001 0.000 0.206 105 L C 2.438 179.333 176.870 0.043 0.000 1.074 105 L CA 0.738 55.583 54.840 0.007 0.000 0.745 105 L CB -0.346 41.688 42.059 -0.041 0.000 0.898 105 L HN 0.115 nan 8.230 nan 0.000 0.433 106 F N 1.239 121.076 119.950 -0.188 0.000 2.126 106 F HA -0.256 4.272 4.527 0.001 0.000 0.299 106 F C 2.353 177.918 175.800 -0.391 0.000 1.096 106 F CA 1.862 59.626 58.000 -0.393 0.000 1.255 106 F CB -0.581 37.959 39.000 -0.767 0.000 0.997 106 F HN 0.142 nan 8.300 nan 0.000 0.479 107 N N -1.422 117.274 118.700 -0.007 0.000 2.188 107 N HA -0.252 4.489 4.740 0.001 0.000 0.184 107 N C 1.978 177.526 175.510 0.063 0.000 1.018 107 N CA 1.161 54.241 53.050 0.051 0.000 0.858 107 N CB -0.493 38.122 38.487 0.215 0.000 0.989 107 N HN 0.354 nan 8.380 nan 0.000 0.426 108 Y N 0.288 120.557 120.300 -0.051 0.000 2.163 108 Y HA -0.097 4.454 4.550 0.001 0.000 0.288 108 Y C 1.969 177.768 175.900 -0.168 0.000 1.136 108 Y CA 1.274 59.309 58.100 -0.108 0.000 1.147 108 Y CB -0.477 37.894 38.460 -0.147 0.000 0.987 108 Y HN -0.087 nan 8.280 nan 0.000 0.509 109 V N 0.660 120.580 119.914 0.010 0.000 2.407 109 V HA -0.321 3.800 4.120 0.001 0.000 0.248 109 V C 2.394 178.413 176.094 -0.124 0.000 1.055 109 V CA 2.141 64.385 62.300 -0.094 0.000 1.049 109 V CB -0.641 31.168 31.823 -0.024 0.000 0.662 109 V HN 0.468 nan 8.190 nan 0.000 0.455 110 I N 0.087 120.629 120.570 -0.046 0.000 2.226 110 I HA -0.237 3.934 4.170 0.001 0.000 0.245 110 I C 2.215 178.261 176.117 -0.118 0.000 1.100 110 I CA 1.641 62.915 61.300 -0.043 0.000 1.374 110 I CB -0.439 37.560 38.000 -0.002 0.000 1.057 110 I HN 0.308 nan 8.210 nan 0.000 0.413 111 D N 0.275 120.584 120.400 -0.152 0.000 2.144 111 D HA -0.135 4.506 4.640 0.001 0.000 0.199 111 D C 2.299 178.453 176.300 -0.245 0.000 0.984 111 D CA 1.023 54.912 54.000 -0.185 0.000 0.834 111 D CB -0.197 40.476 40.800 -0.211 0.000 0.955 111 D HN 0.110 nan 8.370 nan 0.000 0.465 112 V N 0.769 120.478 119.914 -0.342 0.000 2.307 112 V HA -0.195 3.926 4.120 0.001 0.000 0.245 112 V C 2.691 178.616 176.094 -0.282 0.000 1.045 112 V CA 1.606 63.718 62.300 -0.314 0.000 1.024 112 V CB -0.590 31.034 31.823 -0.332 0.000 0.651 112 V HN 0.202 nan 8.190 nan 0.000 0.449 113 V N -1.380 118.317 119.914 -0.362 0.000 2.407 113 V HA -0.252 3.869 4.120 0.001 0.000 0.248 113 V C 2.271 178.218 176.094 -0.245 0.000 1.055 113 V CA 2.011 64.012 62.300 -0.498 0.000 1.049 113 V CB -0.936 30.505 31.823 -0.637 0.000 0.662 113 V HN 0.469 nan 8.190 nan 0.000 0.455 114 K N 1.101 121.403 120.400 -0.163 0.000 2.026 114 K HA -0.018 4.303 4.320 0.001 0.000 0.208 114 K C 2.490 179.041 176.600 -0.081 0.000 1.048 114 K CA 1.602 57.833 56.287 -0.093 0.000 0.929 114 K CB -0.636 31.819 32.500 -0.075 0.000 0.713 114 K HN 0.588 nan 8.250 nan 0.000 0.439 115 A N 1.553 124.312 122.820 -0.102 0.000 1.978 115 A HA -0.184 4.137 4.320 0.001 0.000 0.220 115 A C 1.879 179.434 177.584 -0.048 0.000 1.170 115 A CA 1.365 53.358 52.037 -0.074 0.000 0.636 115 A CB -0.385 18.562 19.000 -0.089 0.000 0.810 115 A HN 0.248 nan 8.150 nan 0.000 0.448 116 R N -1.582 118.882 120.500 -0.061 0.000 2.323 116 R HA 0.175 4.516 4.340 0.001 0.000 0.198 116 R C 1.294 177.610 176.300 0.026 0.000 0.988 116 R CA 0.539 56.634 56.100 -0.008 0.000 1.041 116 R CB -0.125 30.173 30.300 -0.003 0.000 0.926 116 R HN 0.716 nan 8.270 nan 0.000 0.476 117 G N 0.176 108.980 108.800 0.006 0.000 2.157 117 G HA2 -0.296 3.665 3.960 0.001 0.000 0.239 117 G HA3 -0.296 3.665 3.960 0.001 0.000 0.239 117 G C 0.255 175.182 174.900 0.045 0.000 0.982 117 G CA -0.060 45.054 45.100 0.023 0.000 0.650 117 G HN 0.508 nan 8.290 nan 0.000 0.527 118 A N -0.591 122.265 122.820 0.060 0.000 2.466 118 A HA 0.696 5.017 4.320 0.001 0.000 0.238 118 A C 1.156 178.775 177.584 0.059 0.000 1.074 118 A CA 1.755 53.860 52.037 0.114 0.000 0.774 118 A CB 0.335 19.447 19.000 0.187 0.000 1.015 118 A HN 1.641 nan 8.150 nan 0.000 0.498 119 E N 0.482 120.720 120.200 0.064 0.000 2.399 119 E HA 0.410 4.761 4.350 0.001 0.000 0.205 119 E C 0.431 177.055 176.600 0.040 0.000 0.906 119 E CA 0.874 57.294 56.400 0.034 0.000 0.998 119 E CB 0.204 29.914 29.700 0.016 0.000 1.002 119 E HN 1.487 nan 8.360 nan 0.000 0.501 120 V N 0.423 120.375 119.914 0.064 0.000 2.638 120 V HA 0.708 4.829 4.120 0.001 0.000 0.306 120 V C -1.342 174.830 176.094 0.130 0.000 1.052 120 V CA -0.791 61.553 62.300 0.075 0.000 0.885 120 V CB 1.590 33.425 31.823 0.020 0.000 0.999 120 V HN 0.509 nan 8.190 nan 0.000 0.424 121 I N 7.389 128.053 120.570 0.157 0.000 2.436 121 I HA 0.634 4.805 4.170 0.001 0.000 0.289 121 I C -1.124 175.213 176.117 0.367 0.000 1.010 121 I CA -0.726 60.724 61.300 0.249 0.000 1.098 121 I CB 1.523 39.670 38.000 0.244 0.000 1.266 121 I HN 0.758 nan 8.210 nan 0.000 0.434 122 L N 5.396 126.816 121.223 0.328 0.000 2.286 122 L HA 0.907 5.248 4.340 0.001 0.000 0.265 122 L C -0.102 176.982 176.870 0.357 0.000 1.012 122 L CA -0.398 54.671 54.840 0.383 0.000 0.818 122 L CB 1.611 43.743 42.059 0.121 0.000 1.337 122 L HN 0.587 nan 8.230 nan 0.000 0.438 123 T N -1.259 113.513 114.554 0.364 0.000 2.658 123 T HA 0.565 4.916 4.350 0.001 0.000 0.306 123 T C -2.300 172.614 174.700 0.357 0.000 1.544 123 T CA 0.108 62.381 62.100 0.288 0.000 0.991 123 T CB 1.389 70.324 68.868 0.112 0.000 1.774 123 T HN 1.166 nan 8.240 nan 0.000 0.479 124 D N -1.415 119.212 120.400 0.377 0.000 2.622 124 D HA 0.435 5.076 4.640 0.001 0.000 0.255 124 D C 0.809 177.294 176.300 0.307 0.000 1.246 124 D CA -0.353 53.895 54.000 0.414 0.000 0.795 124 D CB 0.443 41.657 40.800 0.690 0.000 1.369 124 D HN 0.345 nan 8.370 nan 0.000 0.425 125 T N -0.194 114.447 114.554 0.146 0.000 2.721 125 T HA -0.172 4.179 4.350 0.001 0.000 0.268 125 T C 1.123 175.919 174.700 0.159 0.000 1.038 125 T CA 1.507 63.673 62.100 0.110 0.000 1.145 125 T CB -0.527 68.244 68.868 -0.161 0.000 0.858 125 T HN 0.408 nan 8.240 nan 0.000 0.459 126 F N 1.180 121.347 119.950 0.361 0.000 2.604 126 F HA 0.293 4.821 4.527 0.001 0.000 0.298 126 F C 2.353 178.295 175.800 0.237 0.000 1.131 126 F CA -0.202 57.951 58.000 0.255 0.000 1.457 126 F CB -0.867 38.252 39.000 0.197 0.000 1.095 126 F HN 0.138 nan 8.300 nan 0.000 0.574 127 A N -0.513 122.551 122.820 0.408 0.000 2.066 127 A HA 0.129 4.450 4.320 0.001 0.000 0.218 127 A C 0.785 178.440 177.584 0.117 0.000 1.157 127 A CA 0.928 53.117 52.037 0.253 0.000 0.670 127 A CB -0.399 18.720 19.000 0.199 0.000 0.804 127 A HN 0.152 nan 8.150 nan 0.000 0.453 128 L N -0.289 121.015 121.223 0.136 0.000 2.319 128 L HA 0.378 4.719 4.340 0.001 0.000 0.267 128 L C -0.373 176.532 176.870 0.057 0.000 1.011 128 L CA -0.798 54.031 54.840 -0.018 0.000 0.818 128 L CB 1.060 42.972 42.059 -0.246 0.000 1.316 128 L HN 0.110 nan 8.230 nan 0.000 0.432 129 N N 0.164 118.868 118.700 0.007 0.000 2.479 129 N HA 0.041 4.782 4.740 0.001 0.000 0.257 129 N C 1.006 176.552 175.510 0.059 0.000 1.232 129 N CA -0.191 52.886 53.050 0.045 0.000 0.920 129 N CB 0.987 39.484 38.487 0.016 0.000 1.105 129 N HN 0.274 nan 8.380 nan 0.000 0.444 130 K N 1.871 122.324 120.400 0.088 0.000 2.034 130 K HA -0.125 4.196 4.320 0.001 0.000 0.214 130 K C -0.799 175.842 176.600 0.068 0.000 1.051 130 K CA 1.598 57.944 56.287 0.098 0.000 0.931 130 K CB -1.402 31.157 32.500 0.097 0.000 0.715 130 K HN 0.619 nan 8.250 nan 0.000 0.446 131 P HA 0.036 nan 4.420 nan 0.000 0.228 131 P C 0.575 177.877 177.300 0.004 0.000 1.151 131 P CA 1.153 64.270 63.100 0.028 0.000 0.770 131 P CB -0.033 31.681 31.700 0.023 0.000 0.786 132 A N -1.058 121.751 122.820 -0.019 0.000 2.275 132 A HA -0.014 4.307 4.320 0.001 0.000 0.212 132 A C 2.031 179.539 177.584 -0.127 0.000 1.201 132 A CA 0.151 52.146 52.037 -0.069 0.000 0.843 132 A CB -0.735 18.206 19.000 -0.098 0.000 0.873 132 A HN -0.020 nan 8.150 nan 0.000 0.492 133 Q N -0.816 118.955 119.800 -0.048 0.000 2.248 133 Q HA -0.154 4.187 4.340 0.001 0.000 0.208 133 Q C 2.288 178.283 176.000 -0.007 0.000 0.984 133 Q CA 1.177 56.983 55.803 0.005 0.000 0.875 133 Q CB -1.055 27.812 28.738 0.215 0.000 0.910 133 Q HN 0.919 nan 8.270 nan 0.000 0.433 134 G N 0.649 109.438 108.800 -0.018 0.000 2.485 134 G HA2 -0.243 3.718 3.960 0.001 0.000 0.221 134 G HA3 -0.243 3.718 3.960 0.001 0.000 0.221 134 G C 1.287 176.150 174.900 -0.063 0.000 1.115 134 G CA 0.982 46.069 45.100 -0.021 0.000 0.751 134 G HN 0.516 nan 8.290 nan 0.000 0.567 135 L N -0.720 120.432 121.223 -0.118 0.000 2.191 135 L HA -0.020 4.321 4.340 0.001 0.000 0.212 135 L C 2.579 179.439 176.870 -0.017 0.000 1.103 135 L CA 0.454 55.266 54.840 -0.047 0.000 0.769 135 L CB -0.454 41.647 42.059 0.070 0.000 0.908 135 L HN 0.107 nan 8.230 nan 0.000 0.438 136 F N 0.432 120.360 119.950 -0.036 0.000 2.102 136 F HA -0.212 4.315 4.527 0.001 0.000 0.298 136 F C 2.660 178.435 175.800 -0.041 0.000 1.105 136 F CA 1.205 59.084 58.000 -0.201 0.000 1.239 136 F CB -1.096 37.527 39.000 -0.629 0.000 0.991 136 F HN 0.016 nan 8.300 nan 0.000 0.474 137 A N -0.068 122.820 122.820 0.113 0.000 1.858 137 A HA -0.254 4.067 4.320 0.001 0.000 0.216 137 A C 2.274 179.816 177.584 -0.070 0.000 1.190 137 A CA 1.961 54.008 52.037 0.016 0.000 0.617 137 A CB -0.922 18.073 19.000 -0.009 0.000 0.827 137 A HN 0.336 nan 8.150 nan 0.000 0.443 138 K N -1.435 118.869 120.400 -0.160 0.000 2.089 138 K HA -0.181 4.140 4.320 0.001 0.000 0.210 138 K C 0.885 177.165 176.600 -0.533 0.000 1.048 138 K CA 1.940 57.987 56.287 -0.399 0.000 0.926 138 K CB -0.301 31.839 32.500 -0.601 0.000 0.714 138 K HN 0.432 nan 8.250 nan 0.000 0.448 139 F N 0.093 119.945 119.950 -0.164 0.000 2.692 139 F HA 0.257 4.785 4.527 0.001 0.000 0.303 139 F C 1.155 176.901 175.800 -0.090 0.000 1.114 139 F CA 0.410 58.302 58.000 -0.180 0.000 1.361 139 F CB 0.652 39.393 39.000 -0.432 0.000 1.063 139 F HN 0.259 nan 8.300 nan 0.000 0.550 140 G N 0.256 109.076 108.800 0.033 0.000 2.221 140 G HA2 -0.326 3.635 3.960 0.001 0.000 0.265 140 G HA3 -0.326 3.635 3.960 0.001 0.000 0.265 140 G C 0.060 174.882 174.900 -0.131 0.000 1.041 140 G CA -0.396 44.660 45.100 -0.073 0.000 0.807 140 G HN 0.202 nan 8.290 nan 0.000 0.502 141 F N -0.104 119.802 119.950 -0.072 0.000 2.382 141 F HA 0.626 5.154 4.527 0.002 0.000 0.331 141 F C 1.077 176.757 175.800 -0.199 0.000 1.121 141 F CA -0.138 57.855 58.000 -0.010 0.000 1.183 141 F CB 0.898 39.961 39.000 0.104 0.000 1.207 141 F HN 0.176 nan 8.300 nan 0.000 0.555 142 H N 0.517 119.560 119.070 -0.045 0.000 2.495 142 H HA 0.363 4.920 4.556 0.002 0.000 0.348 142 H C -0.558 174.622 175.328 -0.247 0.000 1.113 142 H CA -1.013 54.884 56.048 -0.252 0.000 1.195 142 H CB 1.232 30.610 29.762 -0.640 0.000 1.521 142 H HN 0.391 nan 8.280 nan 0.000 0.509 143 K N 1.559 121.817 120.400 -0.237 0.000 2.219 143 K HA 0.399 4.720 4.320 0.001 0.000 0.258 143 K C -0.141 176.303 176.600 -0.260 0.000 1.008 143 K CA -0.366 55.604 56.287 -0.529 0.000 0.928 143 K CB 0.834 32.945 32.500 -0.648 0.000 0.983 143 K HN 0.394 nan 8.250 nan 0.000 0.484 160 F N 0.691 120.239 119.950 -0.670 0.000 2.577 160 F HA 0.870 5.398 4.527 0.001 0.000 0.318 160 F C -1.518 173.755 175.800 -0.878 0.000 1.065 160 F CA -1.297 56.272 58.000 -0.719 0.000 0.929 160 F CB 1.553 40.189 39.000 -0.607 0.000 1.237 160 F HN 0.160 nan 8.300 nan 0.000 0.468 161 Y N 0.838 120.971 120.300 -0.279 0.000 2.581 161 Y HA 0.770 5.321 4.550 0.001 0.000 0.345 161 Y C -0.205 175.561 175.900 -0.223 0.000 1.036 161 Y CA -1.482 56.365 58.100 -0.421 0.000 1.042 161 Y CB 1.940 39.994 38.460 -0.676 0.000 1.289 161 Y HN 1.007 nan 8.280 nan 0.000 0.471 162 A N 1.245 124.006 122.820 -0.099 0.000 2.312 162 A HA 0.834 5.155 4.320 0.001 0.000 0.328 162 A C -1.898 175.533 177.584 -0.254 0.000 1.158 162 A CA -0.512 51.490 52.037 -0.058 0.000 0.821 162 A CB 0.454 19.277 19.000 -0.296 0.000 1.170 162 A HN 0.680 nan 8.150 nan 0.000 0.490 163 Y N -0.457 119.888 120.300 0.074 0.000 2.545 163 Y HA 0.572 5.123 4.550 0.001 0.000 0.348 163 Y C -0.433 175.798 175.900 0.552 0.000 1.002 163 Y CA -0.376 57.832 58.100 0.181 0.000 1.039 163 Y CB 2.115 40.586 38.460 0.018 0.000 1.271 163 Y HN 0.779 nan 8.280 nan 0.000 0.467 164 Y N -0.584 120.127 120.300 0.684 0.000 2.581 164 Y HA 0.784 5.335 4.550 0.002 0.000 0.345 164 Y C -1.491 174.578 175.900 0.282 0.000 1.036 164 Y CA -1.776 56.629 58.100 0.508 0.000 1.042 164 Y CB 1.889 40.585 38.460 0.393 0.000 1.289 164 Y HN 0.508 nan 8.280 nan 0.000 0.471 165 K N 2.488 122.945 120.400 0.094 0.000 2.471 165 K HA 0.351 4.672 4.320 0.001 0.000 0.252 165 K C -1.687 174.942 176.600 0.049 0.000 0.938 165 K CA -0.831 55.308 56.287 -0.245 0.000 0.796 165 K CB 1.273 33.191 32.500 -0.970 0.000 1.161 165 K HN 0.837 nan 8.250 nan 0.000 0.425 166 N N 4.750 123.515 118.700 0.109 0.000 2.408 166 N HA 0.140 4.881 4.740 0.001 0.000 0.257 166 N C 0.006 175.523 175.510 0.011 0.000 1.064 166 N CA -0.278 52.822 53.050 0.083 0.000 0.952 166 N CB 0.566 39.106 38.487 0.089 0.000 1.093 166 N HN 0.640 nan 8.380 nan 0.000 0.490 167 L N 3.517 124.741 121.223 0.003 0.000 2.718 167 L HA 0.121 4.462 4.340 0.001 0.000 0.242 167 L C 0.687 177.552 176.870 -0.008 0.000 1.203 167 L CA 0.063 54.895 54.840 -0.013 0.000 1.011 167 L CB -0.956 41.095 42.059 -0.013 0.000 1.250 167 L HN 0.591 nan 8.230 nan 0.000 0.437 168 K N 0.000 120.399 120.400 -0.002 0.000 2.780 168 K HA 0.000 4.321 4.320 0.001 0.000 0.191 168 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 168 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543