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 3p0z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXXXX XGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVRE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.194 176.300 -0.177 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.469 32.600 -0.219 0.000 1.302 2 D N 1.204 121.426 120.400 -0.297 0.000 2.638 2 D HA 0.502 5.142 4.640 0.000 0.000 0.245 2 D C -1.526 174.709 176.300 -0.109 0.000 1.176 2 D CA -0.035 53.894 54.000 -0.118 0.000 0.996 2 D CB -0.325 40.443 40.800 -0.052 0.000 1.012 2 D HN 0.373 nan 8.370 nan 0.000 0.515 3 F N 1.737 121.739 119.950 0.086 0.000 2.410 3 F HA 0.448 4.976 4.527 0.001 0.000 0.334 3 F C 1.281 177.118 175.800 0.062 0.000 1.134 3 F CA -0.098 57.948 58.000 0.076 0.000 1.227 3 F CB 0.730 39.757 39.000 0.044 0.000 1.194 3 F HN -0.075 nan 8.300 nan 0.000 0.571 4 R N 2.831 123.462 120.500 0.219 0.000 2.698 4 R HA 0.564 4.904 4.340 0.000 0.000 0.275 4 R C -1.043 175.277 176.300 0.033 0.000 1.001 4 R CA -0.829 55.312 56.100 0.070 0.000 0.896 4 R CB 2.029 32.282 30.300 -0.077 0.000 1.218 4 R HN 0.786 nan 8.270 nan 0.000 0.462 5 I N -1.956 118.620 120.570 0.011 0.000 2.562 5 I HA 0.901 5.071 4.170 0.000 0.000 0.301 5 I C -0.036 176.067 176.117 -0.022 0.000 1.003 5 I CA -0.808 60.490 61.300 -0.003 0.000 1.127 5 I CB 2.443 40.446 38.000 0.005 0.000 1.304 5 I HN 0.548 nan 8.210 nan 0.000 0.446 6 G N 3.885 112.673 108.800 -0.020 0.000 2.619 6 G HA2 0.643 4.604 3.960 0.000 0.000 0.296 6 G HA3 0.643 4.604 3.960 0.000 0.000 0.296 6 G C -1.679 173.226 174.900 0.007 0.000 1.334 6 G CA -0.627 44.467 45.100 -0.011 0.000 0.934 6 G HN 0.858 nan 8.290 nan 0.000 0.476 7 Q N -0.673 119.141 119.800 0.024 0.000 2.421 7 Q HA 0.790 5.131 4.340 0.000 0.000 0.280 7 Q C -0.478 175.562 176.000 0.067 0.000 1.085 7 Q CA -0.910 54.917 55.803 0.040 0.000 0.807 7 Q CB 2.082 30.842 28.738 0.037 0.000 1.405 7 Q HN 1.058 nan 8.270 nan 0.000 0.419 8 G N 0.491 109.344 108.800 0.088 0.000 2.667 8 G HA2 0.584 4.544 3.960 0.000 0.000 0.298 8 G HA3 0.584 4.544 3.960 0.000 0.000 0.298 8 G C -2.358 172.652 174.900 0.184 0.000 1.377 8 G CA -0.818 44.356 45.100 0.124 0.000 0.964 8 G HN 0.628 nan 8.290 nan 0.000 0.493 9 Y N 0.843 121.176 120.300 0.056 0.000 2.504 9 Y HA 0.653 5.203 4.550 -0.000 0.000 0.344 9 Y C -1.709 174.233 175.900 0.070 0.000 1.023 9 Y CA -0.799 57.334 58.100 0.054 0.000 1.020 9 Y CB 2.839 41.324 38.460 0.041 0.000 1.282 9 Y HN 0.670 nan 8.280 nan 0.000 0.454 10 D N 2.882 122.884 120.400 -0.664 0.000 2.654 10 D HA 0.546 5.186 4.640 0.000 0.000 0.231 10 D C -2.106 173.788 176.300 -0.678 0.000 1.239 10 D CA -0.225 53.465 54.000 -0.517 0.000 0.790 10 D CB 2.567 43.333 40.800 -0.057 0.000 1.480 10 D HN 0.552 nan 8.370 nan 0.000 0.442 11 V N 3.024 122.641 119.914 -0.495 0.000 2.932 11 V HA 0.585 4.705 4.120 0.000 0.000 0.307 11 V C -1.753 174.105 176.094 -0.394 0.000 1.147 11 V CA -0.294 61.829 62.300 -0.296 0.000 0.951 11 V CB 2.068 33.796 31.823 -0.157 0.000 1.031 11 V HN 0.718 nan 8.190 nan 0.000 0.426 12 H N 3.780 122.836 119.070 -0.024 0.000 2.851 12 H HA 0.441 4.998 4.556 0.000 0.000 0.372 12 H C -0.961 174.370 175.328 0.005 0.000 1.158 12 H CA -0.650 55.395 56.048 -0.005 0.000 1.159 12 H CB 2.369 32.129 29.762 -0.003 0.000 1.757 12 H HN 0.665 nan 8.280 nan 0.000 0.546 13 Q N 1.206 121.072 119.800 0.110 0.000 2.394 13 Q HA 0.180 4.520 4.340 0.000 0.000 0.248 13 Q C -0.588 175.466 176.000 0.090 0.000 0.992 13 Q CA -0.468 55.377 55.803 0.069 0.000 0.888 13 Q CB 1.398 30.156 28.738 0.034 0.000 1.257 13 Q HN 0.185 nan 8.270 nan 0.000 0.462 14 L N 3.366 124.641 121.223 0.086 0.000 2.298 14 L HA 0.481 4.821 4.340 0.000 0.000 0.284 14 L C -1.052 175.862 176.870 0.073 0.000 1.013 14 L CA -0.476 54.421 54.840 0.095 0.000 0.824 14 L CB 1.473 43.607 42.059 0.126 0.000 1.221 14 L HN 0.460 nan 8.230 nan 0.000 0.418 15 V N 2.803 122.748 119.914 0.053 0.000 3.147 15 V HA 0.773 4.893 4.120 0.000 0.000 0.306 15 V C -2.754 173.340 176.094 0.001 0.000 1.209 15 V CA -2.302 60.013 62.300 0.025 0.000 1.023 15 V CB 1.662 33.496 31.823 0.019 0.000 1.059 15 V HN 0.555 nan 8.190 nan 0.000 0.435 16 P HA 0.402 nan 4.420 nan 0.000 0.268 16 P C 0.959 178.245 177.300 -0.023 0.000 1.208 16 P CA 1.942 65.018 63.100 -0.039 0.000 0.777 16 P CB 0.790 32.465 31.700 -0.042 0.000 0.875 17 G N 0.350 109.134 108.800 -0.027 0.000 2.195 17 G HA2 -0.160 3.800 3.960 0.000 0.000 0.224 17 G HA3 -0.160 3.800 3.960 0.000 0.000 0.224 17 G C 0.068 174.960 174.900 -0.014 0.000 0.990 17 G CA -0.428 44.661 45.100 -0.018 0.000 0.639 17 G HN 0.535 nan 8.290 nan 0.000 0.514 18 R N 0.657 121.151 120.500 -0.011 0.000 2.750 18 R HA 0.575 4.915 4.340 0.000 0.000 0.281 18 R C -2.658 173.638 176.300 -0.006 0.000 0.972 18 R CA -1.884 54.210 56.100 -0.009 0.000 0.912 18 R CB 1.930 32.226 30.300 -0.006 0.000 1.187 18 R HN 0.185 nan 8.270 nan 0.000 0.464 19 P HA 0.127 nan 4.420 nan 0.000 0.274 19 P C -0.543 176.753 177.300 -0.007 0.000 1.237 19 P CA -0.632 62.463 63.100 -0.008 0.000 0.793 19 P CB 0.794 32.482 31.700 -0.020 0.000 0.977 20 L N 3.113 124.339 121.223 0.005 0.000 2.255 20 L HA 0.398 4.738 4.340 0.000 0.000 0.289 20 L C -0.498 176.331 176.870 -0.069 0.000 1.046 20 L CA -0.192 54.639 54.840 -0.014 0.000 0.816 20 L CB -0.570 41.505 42.059 0.027 0.000 1.197 20 L HN 0.211 nan 8.230 nan 0.000 0.427 21 I N 6.866 127.382 120.570 -0.090 0.000 2.410 21 I HA 0.433 4.603 4.170 0.000 0.000 0.286 21 I C -0.680 175.359 176.117 -0.129 0.000 1.009 21 I CA -0.359 60.876 61.300 -0.108 0.000 1.111 21 I CB 1.358 39.297 38.000 -0.102 0.000 1.262 21 I HN 0.472 nan 8.210 nan 0.000 0.443 22 I N 4.726 125.222 120.570 -0.124 0.000 2.534 22 I HA 0.380 4.550 4.170 0.000 0.000 0.288 22 I C 0.808 176.870 176.117 -0.092 0.000 1.077 22 I CA -0.612 60.618 61.300 -0.116 0.000 1.051 22 I CB 2.059 39.995 38.000 -0.106 0.000 1.234 22 I HN 0.820 nan 8.210 nan 0.000 0.425 23 G N 4.035 112.784 108.800 -0.085 0.000 2.283 23 G HA2 -0.134 3.826 3.960 0.000 0.000 0.280 23 G HA3 -0.134 3.826 3.960 0.000 0.000 0.280 23 G C 1.013 175.882 174.900 -0.052 0.000 1.029 23 G CA 0.698 45.764 45.100 -0.057 0.000 0.840 23 G HN 1.645 nan 8.290 nan 0.000 0.505 24 G N -3.205 105.554 108.800 -0.067 0.000 2.189 24 G HA2 -0.060 3.901 3.960 0.000 0.000 0.267 24 G HA3 -0.060 3.901 3.960 0.000 0.000 0.267 24 G C 0.421 175.290 174.900 -0.051 0.000 0.975 24 G CA 0.724 45.790 45.100 -0.056 0.000 0.644 24 G HN 1.711 nan 8.290 nan 0.000 0.537 25 V N 1.327 121.204 119.914 -0.061 0.000 2.427 25 V HA 0.571 4.691 4.120 0.000 0.000 0.286 25 V C 0.707 176.739 176.094 -0.103 0.000 1.034 25 V CA -0.163 62.097 62.300 -0.066 0.000 0.893 25 V CB 1.671 33.462 31.823 -0.055 0.000 0.982 25 V HN 0.244 nan 8.190 nan 0.000 0.452 26 T N 6.667 121.169 114.554 -0.087 0.000 2.780 26 T HA 0.581 4.931 4.350 0.000 0.000 0.294 26 T C -0.155 174.458 174.700 -0.145 0.000 0.949 26 T CA 0.161 62.205 62.100 -0.093 0.000 1.074 26 T CB 0.215 69.051 68.868 -0.053 0.000 0.910 26 T HN 0.391 nan 8.240 nan 0.000 0.501 27 I N 6.181 126.643 120.570 -0.180 0.000 2.406 27 I HA 0.325 4.495 4.170 0.000 0.000 0.290 27 I C -2.018 174.050 176.117 -0.081 0.000 0.999 27 I CA -2.786 58.348 61.300 -0.277 0.000 1.124 27 I CB 2.261 40.012 38.000 -0.415 0.000 1.289 27 I HN 0.374 nan 8.210 nan 0.000 0.441 28 P HA 0.113 nan 4.420 nan 0.000 0.271 28 P C -1.435 175.969 177.300 0.174 0.000 1.233 28 P CA 0.326 63.465 63.100 0.065 0.000 0.764 28 P CB 0.517 32.259 31.700 0.071 0.000 0.825 29 Y N 1.440 121.724 120.300 -0.026 0.000 2.573 29 Y HA 0.106 4.656 4.550 -0.000 0.000 0.328 29 Y C 0.739 176.630 175.900 -0.015 0.000 1.170 29 Y CA -0.879 57.210 58.100 -0.019 0.000 1.078 29 Y CB 1.283 39.727 38.460 -0.028 0.000 1.341 29 Y HN 0.221 nan 8.280 nan 0.000 0.459 30 E N 1.968 121.766 120.200 -0.670 0.000 2.333 30 E HA 0.013 4.363 4.350 0.000 0.000 0.198 30 E C -0.155 176.220 176.600 -0.374 0.000 1.007 30 E CA 1.140 57.257 56.400 -0.471 0.000 0.845 30 E CB 0.144 29.560 29.700 -0.474 0.000 0.766 30 E HN 0.399 nan 8.360 nan 0.000 0.507 31 R N -1.495 118.750 120.500 -0.425 0.000 2.869 31 R HA 0.747 5.087 4.340 0.000 0.000 0.263 31 R C -0.288 176.069 176.300 0.095 0.000 1.066 31 R CA -0.603 55.432 56.100 -0.108 0.000 0.960 31 R CB 2.122 32.379 30.300 -0.073 0.000 1.221 31 R HN 0.087 nan 8.270 nan 0.000 0.474 32 G N 0.254 109.097 108.800 0.072 0.000 2.682 32 G HA2 0.492 4.453 3.960 0.000 0.000 0.290 32 G HA3 0.492 4.453 3.960 0.000 0.000 0.290 32 G C -1.537 173.389 174.900 0.042 0.000 1.425 32 G CA -0.885 44.255 45.100 0.066 0.000 0.807 32 G HN 0.252 nan 8.290 nan 0.000 0.482 33 L N 0.609 121.836 121.223 0.007 0.000 2.305 33 L HA 0.403 4.743 4.340 0.000 0.000 0.281 33 L C 0.089 176.950 176.870 -0.015 0.000 1.085 33 L CA -0.522 54.317 54.840 -0.001 0.000 0.813 33 L CB 1.230 43.250 42.059 -0.064 0.000 1.157 33 L HN 0.219 nan 8.230 nan 0.000 0.436 34 L N 3.206 124.454 121.223 0.043 0.000 2.290 34 L HA 0.647 4.987 4.340 0.000 0.000 0.284 34 L C 0.456 177.394 176.870 0.114 0.000 1.078 34 L CA 0.002 54.875 54.840 0.055 0.000 0.815 34 L CB 1.169 43.269 42.059 0.067 0.000 1.162 34 L HN 0.790 nan 8.230 nan 0.000 0.435 35 G N -0.233 108.603 108.800 0.059 0.000 2.548 35 G HA2 0.384 4.344 3.960 0.000 0.000 0.301 35 G HA3 0.384 4.344 3.960 0.000 0.000 0.301 35 G C 0.179 175.122 174.900 0.071 0.000 1.349 35 G CA 0.191 45.359 45.100 0.112 0.000 0.792 35 G HN 0.620 nan 8.290 nan 0.000 0.481 36 H N -1.857 117.273 119.070 0.100 0.000 2.299 36 H HA 0.489 5.045 4.556 0.000 0.000 0.302 36 H C 2.445 177.799 175.328 0.043 0.000 1.078 36 H CA 3.167 59.255 56.048 0.067 0.000 1.323 36 H CB -0.630 29.175 29.762 0.072 0.000 1.381 36 H HN 1.176 nan 8.280 nan 0.000 0.498 37 S N 0.664 116.394 115.700 0.050 0.000 4.041 37 S HA 0.279 4.750 4.470 0.000 0.000 0.194 37 S C 1.586 176.180 174.600 -0.009 0.000 0.942 37 S CA 0.567 58.783 58.200 0.026 0.000 1.642 37 S CB -0.106 63.121 63.200 0.045 0.000 0.665 37 S HN 0.633 nan 8.310 nan 0.000 0.698 38 D N -0.386 119.997 120.400 -0.028 0.000 2.355 38 D HA 0.413 5.054 4.640 0.000 0.000 0.218 38 D C 0.774 176.968 176.300 -0.177 0.000 1.004 38 D CA 0.985 54.934 54.000 -0.084 0.000 0.880 38 D CB -0.294 40.457 40.800 -0.082 0.000 0.911 38 D HN 1.207 nan 8.370 nan 0.000 0.528 39 A N 0.313 122.993 122.820 -0.234 0.000 2.872 39 A HA -0.231 4.089 4.320 0.000 0.000 0.273 39 A C 0.409 177.591 177.584 -0.669 0.000 1.442 39 A CA 0.746 52.439 52.037 -0.574 0.000 0.801 39 A CB -2.395 16.336 19.000 -0.449 0.000 1.031 39 A HN 0.402 nan 8.150 nan 0.000 0.582 40 D N 0.273 120.282 120.400 -0.651 0.000 2.416 40 D HA 0.267 4.907 4.640 0.000 0.000 0.240 40 D C 1.256 177.176 176.300 -0.633 0.000 1.250 40 D CA 0.871 54.554 54.000 -0.527 0.000 0.967 40 D CB 0.736 41.321 40.800 -0.360 0.000 1.059 40 D HN 0.465 nan 8.370 nan 0.000 0.512 41 V N 5.154 124.872 119.914 -0.326 0.000 2.490 41 V HA -0.226 3.894 4.120 0.000 0.000 0.250 41 V C 2.047 178.103 176.094 -0.062 0.000 1.061 41 V CA 1.432 63.690 62.300 -0.069 0.000 1.064 41 V CB -0.199 31.664 31.823 0.066 0.000 0.670 41 V HN 0.519 nan 8.190 nan 0.000 0.461 42 L N -0.455 120.712 121.223 -0.092 0.000 2.044 42 L HA 0.003 4.343 4.340 0.000 0.000 0.205 42 L C 2.167 179.022 176.870 -0.025 0.000 1.075 42 L CA 1.956 56.768 54.840 -0.047 0.000 0.747 42 L CB -0.557 41.472 42.059 -0.050 0.000 0.903 42 L HN 0.269 nan 8.230 nan 0.000 0.435 43 L N -1.111 120.077 121.223 -0.060 0.000 2.046 43 L HA -0.241 4.100 4.340 0.000 0.000 0.208 43 L C 2.561 179.509 176.870 0.130 0.000 1.077 43 L CA 1.553 56.396 54.840 0.005 0.000 0.747 43 L CB -1.012 41.037 42.059 -0.017 0.000 0.896 43 L HN 0.448 nan 8.230 nan 0.000 0.432 44 H N -0.275 118.817 119.070 0.036 0.000 2.290 44 H HA -0.181 4.375 4.556 0.000 0.000 0.298 44 H C 2.385 177.755 175.328 0.070 0.000 1.087 44 H CA 0.848 56.944 56.048 0.080 0.000 1.291 44 H CB 0.040 29.876 29.762 0.124 0.000 1.369 44 H HN 0.407 nan 8.280 nan 0.000 0.492 45 A N 1.136 124.063 122.820 0.179 0.000 1.908 45 A HA -0.177 4.144 4.320 0.000 0.000 0.218 45 A C 2.426 180.057 177.584 0.078 0.000 1.181 45 A CA 1.588 53.687 52.037 0.104 0.000 0.627 45 A CB -0.746 18.283 19.000 0.049 0.000 0.818 45 A HN 0.319 nan 8.150 nan 0.000 0.445 46 I N -0.670 119.933 120.570 0.054 0.000 2.252 46 I HA -0.208 3.962 4.170 0.000 0.000 0.245 46 I C 2.581 178.691 176.117 -0.012 0.000 1.102 46 I CA 1.661 62.971 61.300 0.017 0.000 1.385 46 I CB -0.583 37.417 38.000 0.001 0.000 1.064 46 I HN 0.252 nan 8.210 nan 0.000 0.414 47 T N -0.071 114.487 114.554 0.006 0.000 2.720 47 T HA -0.219 4.131 4.350 0.000 0.000 0.268 47 T C 1.584 176.254 174.700 -0.051 0.000 1.037 47 T CA 1.701 63.758 62.100 -0.071 0.000 1.144 47 T CB -0.305 68.601 68.868 0.063 0.000 0.864 47 T HN 0.283 nan 8.240 nan 0.000 0.444 48 D N 0.873 121.333 120.400 0.100 0.000 2.117 48 D HA 0.010 4.650 4.640 0.000 0.000 0.197 48 D C 2.295 178.654 176.300 0.098 0.000 0.987 48 D CA 1.145 55.241 54.000 0.160 0.000 0.829 48 D CB -0.403 40.492 40.800 0.158 0.000 0.961 48 D HN 0.380 nan 8.370 nan 0.000 0.460 49 A N 0.165 123.013 122.820 0.046 0.000 1.933 49 A HA -0.116 4.205 4.320 0.000 0.000 0.218 49 A C 2.393 179.963 177.584 -0.023 0.000 1.175 49 A CA 0.899 52.947 52.037 0.019 0.000 0.628 49 A CB -0.652 18.356 19.000 0.012 0.000 0.814 49 A HN 0.248 nan 8.150 nan 0.000 0.444 50 L N -2.068 119.104 121.223 -0.084 0.000 2.027 50 L HA -0.124 4.216 4.340 0.000 0.000 0.206 50 L C 2.437 179.228 176.870 -0.132 0.000 1.074 50 L CA 1.126 55.871 54.840 -0.158 0.000 0.745 50 L CB -0.603 41.300 42.059 -0.260 0.000 0.898 50 L HN 0.323 nan 8.230 nan 0.000 0.433 51 F N 0.529 120.429 119.950 -0.084 0.000 2.161 51 F HA -0.144 4.383 4.527 0.000 0.000 0.300 51 F C 2.444 178.200 175.800 -0.075 0.000 1.089 51 F CA 1.222 59.159 58.000 -0.105 0.000 1.282 51 F CB -1.451 37.472 39.000 -0.128 0.000 1.010 51 F HN 0.026 nan 8.300 nan 0.000 0.485 52 G N -0.803 108.073 108.800 0.127 0.000 2.402 52 G HA2 -0.112 3.848 3.960 0.000 0.000 0.216 52 G HA3 -0.112 3.848 3.960 0.000 0.000 0.216 52 G C 1.919 176.806 174.900 -0.022 0.000 1.162 52 G CA 0.765 45.897 45.100 0.054 0.000 0.777 52 G HN 0.451 nan 8.290 nan 0.000 0.539 53 A N 1.050 123.826 122.820 -0.074 0.000 1.933 53 A HA 0.316 4.636 4.320 0.000 0.000 0.218 53 A C 2.610 179.973 177.584 -0.369 0.000 1.175 53 A CA 2.071 54.004 52.037 -0.174 0.000 0.628 53 A CB -0.527 18.369 19.000 -0.174 0.000 0.814 53 A HN 0.788 nan 8.150 nan 0.000 0.444 54 A N -1.591 121.015 122.820 -0.356 0.000 2.238 54 A HA 0.488 4.808 4.320 0.000 0.000 0.208 54 A C 1.409 178.941 177.584 -0.086 0.000 1.177 54 A CA 1.092 52.855 52.037 -0.458 0.000 0.804 54 A CB -0.966 17.962 19.000 -0.120 0.000 0.823 54 A HN 2.013 nan 8.150 nan 0.000 0.482 55 A N -1.135 121.662 122.820 -0.038 0.000 2.687 55 A HA -0.156 4.164 4.320 0.000 0.000 0.299 55 A C 0.571 178.196 177.584 0.069 0.000 1.497 55 A CA 1.175 53.229 52.037 0.029 0.000 0.751 55 A CB -2.273 16.751 19.000 0.039 0.000 1.048 55 A HN 0.663 nan 8.150 nan 0.000 0.464 56 L N -0.910 120.374 121.223 0.102 0.000 2.872 56 L HA 0.469 4.809 4.340 0.000 0.000 0.245 56 L C 1.646 178.544 176.870 0.047 0.000 1.211 56 L CA 0.370 55.282 54.840 0.121 0.000 1.013 56 L CB -0.476 41.723 42.059 0.233 0.000 1.326 56 L HN 1.405 nan 8.230 nan 0.000 0.525 57 G N 1.758 110.563 108.800 0.009 0.000 2.527 57 G HA2 -0.299 3.661 3.960 0.000 0.000 0.262 57 G HA3 -0.299 3.661 3.960 0.000 0.000 0.262 57 G C -0.624 174.265 174.900 -0.020 0.000 1.153 57 G CA 0.218 45.295 45.100 -0.039 0.000 0.954 57 G HN 0.521 nan 8.290 nan 0.000 0.552 58 D N -1.705 118.651 120.400 -0.072 0.000 2.626 58 D HA 0.602 5.242 4.640 0.000 0.000 0.278 58 D C 1.231 177.505 176.300 -0.044 0.000 1.211 58 D CA -0.109 53.893 54.000 0.003 0.000 0.903 58 D CB 0.627 41.452 40.800 0.041 0.000 1.408 58 D HN 0.932 nan 8.370 nan 0.000 0.454 59 I N 0.127 120.778 120.570 0.134 0.000 2.264 59 I HA -0.083 4.088 4.170 0.000 0.000 0.248 59 I C 1.876 178.035 176.117 0.070 0.000 1.111 59 I CA 2.052 63.473 61.300 0.201 0.000 1.382 59 I CB -0.291 37.874 38.000 0.276 0.000 1.060 59 I HN 0.615 nan 8.210 nan 0.000 0.418 60 G N 0.184 109.003 108.800 0.032 0.000 2.443 60 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 60 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 60 G C 1.737 176.604 174.900 -0.054 0.000 1.131 60 G CA 0.309 45.416 45.100 0.011 0.000 0.775 60 G HN 0.357 nan 8.290 nan 0.000 0.547 61 R N -0.858 119.563 120.500 -0.131 0.000 2.119 61 R HA 0.089 4.429 4.340 0.000 0.000 0.222 61 R C 2.208 178.270 176.300 -0.396 0.000 1.088 61 R CA 0.726 56.685 56.100 -0.234 0.000 0.984 61 R CB -0.241 29.899 30.300 -0.267 0.000 0.884 61 R HN 0.421 nan 8.270 nan 0.000 0.447 62 H N -0.931 117.812 119.070 -0.545 0.000 2.372 62 H HA 0.044 4.600 4.556 0.000 0.000 0.301 62 H C 0.179 175.154 175.328 -0.588 0.000 1.065 62 H CA 0.959 56.523 56.048 -0.806 0.000 1.364 62 H CB 0.317 29.181 29.762 -1.498 0.000 1.406 62 H HN -0.032 nan 8.280 nan 0.000 0.521 73 A N 1.448 124.248 122.820 -0.033 0.000 2.587 73 A HA 0.436 4.756 4.320 0.000 0.000 0.233 73 A C 0.534 178.087 177.584 -0.051 0.000 1.049 73 A CA 1.056 53.058 52.037 -0.059 0.000 0.754 73 A CB -0.023 18.910 19.000 -0.113 0.000 0.977 73 A HN 0.638 nan 8.150 nan 0.000 0.509 74 D N 1.044 121.413 120.400 -0.051 0.000 2.340 74 D HA 0.335 4.975 4.640 0.000 0.000 0.251 74 D C 0.837 177.111 176.300 -0.043 0.000 1.080 74 D CA 0.043 54.020 54.000 -0.038 0.000 0.971 74 D CB 0.818 41.596 40.800 -0.036 0.000 1.137 74 D HN 0.167 nan 8.370 nan 0.000 0.475 75 S N -0.064 115.628 115.700 -0.012 0.000 2.419 75 S HA -0.120 4.350 4.470 0.000 0.000 0.233 75 S C 1.738 176.329 174.600 -0.015 0.000 1.016 75 S CA 0.704 58.919 58.200 0.025 0.000 0.974 75 S CB -0.238 62.983 63.200 0.035 0.000 0.786 75 S HN 0.453 nan 8.310 nan 0.000 0.492 76 R N 1.129 121.607 120.500 -0.036 0.000 2.090 76 R HA 0.059 4.399 4.340 0.000 0.000 0.228 76 R C 2.598 178.865 176.300 -0.054 0.000 1.110 76 R CA 1.172 57.249 56.100 -0.039 0.000 0.973 76 R CB -0.454 29.825 30.300 -0.035 0.000 0.869 76 R HN 0.400 nan 8.270 nan 0.000 0.440 77 A N 1.461 124.237 122.820 -0.072 0.000 1.933 77 A HA -0.096 4.224 4.320 0.000 0.000 0.218 77 A C 2.189 179.680 177.584 -0.156 0.000 1.175 77 A CA 1.039 53.021 52.037 -0.093 0.000 0.628 77 A CB -0.460 18.485 19.000 -0.092 0.000 0.814 77 A HN 0.144 nan 8.150 nan 0.000 0.444 78 L N -1.178 119.907 121.223 -0.230 0.000 2.056 78 L HA -0.157 4.183 4.340 0.000 0.000 0.207 78 L C 2.560 179.348 176.870 -0.137 0.000 1.078 78 L CA 1.113 55.699 54.840 -0.423 0.000 0.749 78 L CB -0.677 41.117 42.059 -0.441 0.000 0.901 78 L HN 0.425 nan 8.230 nan 0.000 0.433 79 L N 0.231 121.419 121.223 -0.058 0.000 2.042 79 L HA -0.201 4.139 4.340 0.000 0.000 0.210 79 L C 2.783 179.630 176.870 -0.038 0.000 1.076 79 L CA 1.727 56.546 54.840 -0.035 0.000 0.749 79 L CB -0.542 41.501 42.059 -0.027 0.000 0.893 79 L HN 0.099 nan 8.230 nan 0.000 0.432 80 R N -0.758 119.723 120.500 -0.032 0.000 2.081 80 R HA -0.205 4.135 4.340 0.000 0.000 0.235 80 R C 2.201 178.515 176.300 0.023 0.000 1.131 80 R CA 1.458 57.551 56.100 -0.012 0.000 0.960 80 R CB -0.390 29.902 30.300 -0.014 0.000 0.856 80 R HN 0.353 nan 8.270 nan 0.000 0.436 81 E N 0.779 121.008 120.200 0.048 0.000 2.106 81 E HA -0.172 4.178 4.350 0.000 0.000 0.192 81 E C 1.941 178.685 176.600 0.241 0.000 0.984 81 E CA 1.179 57.678 56.400 0.165 0.000 0.806 81 E CB -0.491 29.335 29.700 0.210 0.000 0.750 81 E HN 0.318 nan 8.360 nan 0.000 0.458 82 C N 0.289 119.714 119.300 0.209 0.000 2.393 82 C HA -0.103 4.357 4.460 0.000 0.000 0.276 82 C C 2.778 177.680 174.990 -0.147 0.000 1.215 82 C CA 1.863 60.814 59.018 -0.111 0.000 1.743 82 C CB -1.420 26.027 27.740 -0.488 0.000 2.044 82 C HN 0.544 nan 8.230 nan 0.000 0.464 83 A N -0.537 122.232 122.820 -0.086 0.000 1.940 83 A HA -0.153 4.168 4.320 0.000 0.000 0.219 83 A C 2.473 180.069 177.584 0.019 0.000 1.176 83 A CA 2.384 54.394 52.037 -0.044 0.000 0.631 83 A CB -1.315 17.669 19.000 -0.027 0.000 0.814 83 A HN 0.707 nan 8.150 nan 0.000 0.446 84 S N -0.811 114.918 115.700 0.048 0.000 2.368 84 S HA -0.177 4.293 4.470 0.000 0.000 0.225 84 S C 2.185 176.846 174.600 0.101 0.000 1.030 84 S CA 1.529 59.773 58.200 0.072 0.000 0.999 84 S CB -0.286 62.963 63.200 0.081 0.000 0.844 84 S HN 0.625 nan 8.310 nan 0.000 0.459 85 R N 0.064 120.647 120.500 0.139 0.000 2.081 85 R HA -0.009 4.331 4.340 0.000 0.000 0.235 85 R C 2.271 178.682 176.300 0.185 0.000 1.131 85 R CA 1.469 57.681 56.100 0.186 0.000 0.960 85 R CB -0.593 29.877 30.300 0.284 0.000 0.856 85 R HN 0.289 nan 8.270 nan 0.000 0.436 86 V N 0.976 120.975 119.914 0.141 0.000 2.295 86 V HA -0.270 3.850 4.120 0.000 0.000 0.246 86 V C 2.398 178.619 176.094 0.212 0.000 1.049 86 V CA 2.035 64.439 62.300 0.175 0.000 1.024 86 V CB -0.716 31.137 31.823 0.050 0.000 0.648 86 V HN 0.445 nan 8.190 nan 0.000 0.447 87 A N -1.186 121.710 122.820 0.126 0.000 1.908 87 A HA -0.257 4.063 4.320 0.000 0.000 0.218 87 A C 2.169 179.793 177.584 0.068 0.000 1.181 87 A CA 1.678 53.769 52.037 0.090 0.000 0.627 87 A CB -0.450 18.585 19.000 0.059 0.000 0.818 87 A HN 0.501 nan 8.150 nan 0.000 0.445 88 Q N -0.872 118.977 119.800 0.082 0.000 2.230 88 Q HA 0.068 4.408 4.340 0.000 0.000 0.202 88 Q C 2.150 178.178 176.000 0.046 0.000 0.963 88 Q CA 1.184 57.022 55.803 0.058 0.000 0.866 88 Q CB -0.489 28.293 28.738 0.073 0.000 0.931 88 Q HN 0.650 nan 8.270 nan 0.000 0.452 89 A N -0.626 122.253 122.820 0.099 0.000 2.209 89 A HA 0.245 4.565 4.320 0.000 0.000 0.212 89 A C 1.396 178.873 177.584 -0.178 0.000 1.158 89 A CA 1.214 53.302 52.037 0.084 0.000 0.742 89 A CB -0.144 19.045 19.000 0.314 0.000 0.790 89 A HN 0.405 nan 8.150 nan 0.000 0.472 90 G N -2.673 106.014 108.800 -0.188 0.000 2.154 90 G HA2 -0.161 3.799 3.960 0.000 0.000 0.186 90 G HA3 -0.161 3.799 3.960 0.000 0.000 0.186 90 G C -0.172 174.454 174.900 -0.456 0.000 1.000 90 G CA -0.108 44.777 45.100 -0.358 0.000 0.664 90 G HN 0.308 nan 8.290 nan 0.000 0.513 91 F N 1.148 121.098 119.950 0.000 0.000 2.480 91 F HA 0.795 5.322 4.527 0.001 0.000 0.329 91 F C 0.559 176.357 175.800 -0.005 0.000 1.091 91 F CA -0.472 57.525 58.000 -0.006 0.000 0.972 91 F CB 2.103 41.108 39.000 0.007 0.000 1.150 91 F HN 0.293 nan 8.300 nan 0.000 0.467 92 A N 3.631 126.559 122.820 0.180 0.000 2.324 92 A HA 0.776 5.096 4.320 0.000 0.000 0.330 92 A C -0.567 177.086 177.584 0.116 0.000 1.165 92 A CA -0.674 51.428 52.037 0.108 0.000 0.813 92 A CB 0.446 19.482 19.000 0.061 0.000 1.197 92 A HN 0.734 nan 8.150 nan 0.000 0.484 93 I N 2.615 123.233 120.570 0.079 0.000 2.395 93 I HA 0.242 4.412 4.170 0.000 0.000 0.289 93 I C 1.162 177.321 176.117 0.070 0.000 1.023 93 I CA -0.539 60.798 61.300 0.062 0.000 1.350 93 I CB 0.993 39.009 38.000 0.027 0.000 1.409 93 I HN 0.731 nan 8.210 nan 0.000 0.507 94 R N 4.022 124.573 120.500 0.087 0.000 2.103 94 R HA 0.216 4.556 4.340 0.000 0.000 0.212 94 R C 0.171 176.504 176.300 0.054 0.000 1.107 94 R CA 0.602 56.758 56.100 0.094 0.000 1.025 94 R CB -0.235 30.161 30.300 0.160 0.000 0.929 94 R HN 0.871 nan 8.270 nan 0.000 0.456 95 N N -1.071 117.652 118.700 0.038 0.000 3.127 95 N HA 0.097 4.837 4.740 0.000 0.000 0.239 95 N C -1.591 173.924 175.510 0.008 0.000 1.407 95 N CA -0.467 52.594 53.050 0.018 0.000 0.891 95 N CB 1.771 40.265 38.487 0.011 0.000 1.447 95 N HN -0.227 nan 8.380 nan 0.000 0.507 96 V N 0.566 120.481 119.914 0.002 0.000 2.638 96 V HA 0.464 4.585 4.120 0.000 0.000 0.306 96 V C -1.066 175.026 176.094 -0.002 0.000 1.052 96 V CA -0.471 61.827 62.300 -0.003 0.000 0.885 96 V CB 1.573 33.391 31.823 -0.007 0.000 0.999 96 V HN 0.881 nan 8.190 nan 0.000 0.424 97 D N 2.327 122.727 120.400 -0.001 0.000 2.527 97 D HA 0.857 5.497 4.640 0.000 0.000 0.233 97 D C -0.668 175.634 176.300 0.004 0.000 1.063 97 D CA 0.008 54.008 54.000 -0.000 0.000 0.880 97 D CB 2.523 43.322 40.800 -0.001 0.000 1.457 97 D HN 0.784 nan 8.370 nan 0.000 0.475 98 S N 0.187 115.889 115.700 0.004 0.000 2.615 98 S HA 0.777 5.247 4.470 0.000 0.000 0.269 98 S C -1.344 173.259 174.600 0.005 0.000 1.161 98 S CA -0.815 57.389 58.200 0.007 0.000 0.817 98 S CB 1.709 64.911 63.200 0.003 0.000 1.131 98 S HN 0.314 nan 8.310 nan 0.000 0.467 99 T N 1.350 115.908 114.554 0.008 0.000 2.971 99 T HA 0.547 4.897 4.350 0.000 0.000 0.304 99 T C -0.887 173.812 174.700 -0.001 0.000 1.038 99 T CA -0.439 61.663 62.100 0.004 0.000 1.007 99 T CB 0.793 69.667 68.868 0.010 0.000 1.055 99 T HN 0.641 nan 8.240 nan 0.000 0.451 100 I N 3.344 123.909 120.570 -0.008 0.000 2.359 100 I HA 0.484 4.654 4.170 0.000 0.000 0.294 100 I C -0.344 175.764 176.117 -0.014 0.000 0.987 100 I CA -0.778 60.513 61.300 -0.016 0.000 1.225 100 I CB 1.275 39.260 38.000 -0.025 0.000 1.366 100 I HN 0.485 nan 8.210 nan 0.000 0.466 101 I N 6.241 126.804 120.570 -0.012 0.000 2.330 101 I HA 0.634 4.804 4.170 0.000 0.000 0.286 101 I C -0.067 176.041 176.117 -0.015 0.000 1.025 101 I CA -0.248 61.045 61.300 -0.012 0.000 1.197 101 I CB 1.199 39.195 38.000 -0.007 0.000 1.358 101 I HN 0.640 nan 8.210 nan 0.000 0.467 102 A N 4.563 127.367 122.820 -0.026 0.000 2.408 102 A HA 0.441 4.761 4.320 0.000 0.000 0.295 102 A C 0.151 177.712 177.584 -0.038 0.000 1.040 102 A CA -0.482 51.534 52.037 -0.035 0.000 0.707 102 A CB 1.886 20.846 19.000 -0.066 0.000 1.235 102 A HN 0.595 nan 8.150 nan 0.000 0.418 103 Q N 1.185 120.971 119.800 -0.024 0.000 2.167 103 Q HA 0.316 4.657 4.340 0.000 0.000 0.202 103 Q C 0.478 176.460 176.000 -0.030 0.000 0.970 103 Q CA 2.092 57.885 55.803 -0.016 0.000 0.855 103 Q CB 0.093 28.834 28.738 0.006 0.000 0.911 103 Q HN 1.474 nan 8.270 nan 0.000 0.438 104 A N -0.681 122.097 122.820 -0.070 0.000 2.597 104 A HA 0.604 4.924 4.320 0.000 0.000 0.292 104 A C -2.774 174.564 177.584 -0.410 0.000 1.057 104 A CA -1.160 50.785 52.037 -0.152 0.000 0.674 104 A CB 0.749 19.729 19.000 -0.032 0.000 1.278 104 A HN 0.075 nan 8.150 nan 0.000 0.416 105 P HA 0.528 nan 4.420 nan 0.000 0.289 105 P C -0.135 177.068 177.300 -0.162 0.000 1.299 105 P CA -0.205 62.663 63.100 -0.386 0.000 0.766 105 P CB 0.362 31.780 31.700 -0.470 0.000 1.226 106 K N 0.648 121.010 120.400 -0.063 0.000 2.412 106 K HA 0.151 4.472 4.320 0.000 0.000 0.284 106 K C 0.901 177.524 176.600 0.037 0.000 1.046 106 K CA 0.175 56.453 56.287 -0.015 0.000 0.999 106 K CB -1.259 31.240 32.500 -0.002 0.000 0.941 106 K HN 0.451 nan 8.250 nan 0.000 0.474 107 L N 1.589 122.830 121.223 0.030 0.000 2.513 107 L HA 0.108 4.449 4.340 0.000 0.000 0.222 107 L C 2.953 179.862 176.870 0.066 0.000 1.096 107 L CA 0.776 55.672 54.840 0.094 0.000 0.857 107 L CB -0.024 42.049 42.059 0.023 0.000 1.026 107 L HN 0.823 nan 8.230 nan 0.000 0.469 108 A N 1.684 124.504 122.820 -0.001 0.000 1.927 108 A HA -0.170 4.150 4.320 0.000 0.000 0.220 108 A C -0.144 177.387 177.584 -0.087 0.000 1.185 108 A CA 2.013 54.030 52.037 -0.034 0.000 0.639 108 A CB -1.804 17.173 19.000 -0.038 0.000 0.820 108 A HN 0.303 nan 8.150 nan 0.000 0.451 109 P HA -0.070 nan 4.420 nan 0.000 0.233 109 P C 0.461 177.509 177.300 -0.420 0.000 1.167 109 P CA 1.031 63.935 63.100 -0.328 0.000 0.770 109 P CB -0.197 31.240 31.700 -0.438 0.000 0.837 110 H N -1.559 117.495 119.070 -0.026 0.000 2.652 110 H HA 0.212 4.768 4.556 0.000 0.000 0.274 110 H C 1.838 177.151 175.328 -0.026 0.000 1.021 110 H CA -0.251 55.781 56.048 -0.027 0.000 1.187 110 H CB 0.383 30.125 29.762 -0.033 0.000 1.505 110 H HN 0.054 nan 8.280 nan 0.000 0.530 111 I N 1.169 121.765 120.570 0.042 0.000 2.179 111 I HA -0.218 3.952 4.170 0.000 0.000 0.242 111 I C 1.839 177.963 176.117 0.012 0.000 1.088 111 I CA 1.173 62.487 61.300 0.023 0.000 1.357 111 I CB -0.506 37.495 38.000 0.001 0.000 1.051 111 I HN 0.160 nan 8.210 nan 0.000 0.409 112 D N 0.927 121.327 120.400 -0.000 0.000 2.144 112 D HA -0.102 4.538 4.640 0.000 0.000 0.199 112 D C 2.228 178.532 176.300 0.007 0.000 0.984 112 D CA 1.384 55.383 54.000 -0.002 0.000 0.834 112 D CB 0.215 41.008 40.800 -0.011 0.000 0.955 112 D HN 0.290 nan 8.370 nan 0.000 0.465 113 A N 0.971 123.802 122.820 0.019 0.000 1.902 113 A HA -0.184 4.136 4.320 0.000 0.000 0.217 113 A C 2.280 179.875 177.584 0.017 0.000 1.181 113 A CA 1.367 53.420 52.037 0.026 0.000 0.623 113 A CB -0.517 18.517 19.000 0.056 0.000 0.818 113 A HN 0.151 nan 8.150 nan 0.000 0.443 114 M N -1.389 118.224 119.600 0.021 0.000 2.086 114 M HA -0.144 4.336 4.480 0.000 0.000 0.261 114 M C 2.407 178.706 176.300 -0.002 0.000 1.067 114 M CA 1.690 56.993 55.300 0.004 0.000 1.116 114 M CB -0.391 32.210 32.600 0.003 0.000 1.348 114 M HN 0.315 nan 8.290 nan 0.000 0.407 115 R N 0.410 120.910 120.500 0.000 0.000 2.096 115 R HA -0.157 4.184 4.340 0.000 0.000 0.240 115 R C 2.387 178.685 176.300 -0.003 0.000 1.139 115 R CA 1.808 57.906 56.100 -0.002 0.000 0.952 115 R CB -0.606 29.693 30.300 -0.002 0.000 0.854 115 R HN 0.429 nan 8.270 nan 0.000 0.436 116 A N 1.205 124.024 122.820 -0.001 0.000 1.902 116 A HA -0.176 4.144 4.320 0.000 0.000 0.217 116 A C 1.726 179.308 177.584 -0.004 0.000 1.181 116 A CA 1.537 53.573 52.037 -0.002 0.000 0.623 116 A CB -0.444 18.556 19.000 -0.000 0.000 0.818 116 A HN 0.270 nan 8.150 nan 0.000 0.443 117 N N 0.282 118.979 118.700 -0.006 0.000 2.084 117 N HA -0.108 4.633 4.740 0.000 0.000 0.190 117 N C 1.641 177.144 175.510 -0.013 0.000 1.030 117 N CA 1.670 54.713 53.050 -0.010 0.000 0.849 117 N CB -0.508 37.970 38.487 -0.014 0.000 1.012 117 N HN 0.563 nan 8.380 nan 0.000 0.423 118 I N 1.101 121.664 120.570 -0.013 0.000 2.179 118 I HA -0.231 3.940 4.170 0.000 0.000 0.242 118 I C 2.324 178.434 176.117 -0.012 0.000 1.088 118 I CA 1.098 62.389 61.300 -0.014 0.000 1.357 118 I CB -0.317 37.675 38.000 -0.013 0.000 1.051 118 I HN 0.062 nan 8.210 nan 0.000 0.409 119 A N 0.772 123.587 122.820 -0.008 0.000 1.877 119 A HA -0.185 4.135 4.320 0.000 0.000 0.216 119 A C 2.569 180.150 177.584 -0.004 0.000 1.186 119 A CA 1.922 53.956 52.037 -0.005 0.000 0.620 119 A CB -0.972 18.026 19.000 -0.002 0.000 0.822 119 A HN 0.426 nan 8.150 nan 0.000 0.443 120 A N 0.140 122.957 122.820 -0.005 0.000 1.892 120 A HA -0.247 4.073 4.320 0.000 0.000 0.218 120 A C 1.768 179.349 177.584 -0.007 0.000 1.188 120 A CA 2.087 54.121 52.037 -0.005 0.000 0.631 120 A CB -0.677 18.319 19.000 -0.006 0.000 0.822 120 A HN 0.479 nan 8.150 nan 0.000 0.447 121 D N -0.280 120.114 120.400 -0.011 0.000 2.183 121 D HA -0.030 4.610 4.640 0.000 0.000 0.203 121 D C 1.650 177.942 176.300 -0.014 0.000 0.969 121 D CA 0.859 54.850 54.000 -0.014 0.000 0.842 121 D CB -0.191 40.597 40.800 -0.020 0.000 0.957 121 D HN 0.479 nan 8.370 nan 0.000 0.484 122 L N 0.073 121.288 121.223 -0.013 0.000 2.592 122 L HA 0.061 4.401 4.340 0.000 0.000 0.227 122 L C 0.171 177.041 176.870 -0.001 0.000 1.127 122 L CA -0.109 54.724 54.840 -0.011 0.000 0.884 122 L CB -0.070 41.980 42.059 -0.015 0.000 1.065 122 L HN -0.104 nan 8.230 nan 0.000 0.457 123 D N 1.276 121.676 120.400 0.000 0.000 2.689 123 D HA -0.204 4.437 4.640 0.000 0.000 0.237 123 D C -0.521 175.784 176.300 0.007 0.000 1.148 123 D CA 0.709 54.712 54.000 0.005 0.000 0.656 123 D CB -0.970 39.835 40.800 0.007 0.000 1.050 123 D HN 0.178 nan 8.370 nan 0.000 0.426 124 L N -0.012 121.214 121.223 0.006 0.000 2.334 124 L HA 0.611 4.951 4.340 0.000 0.000 0.273 124 L C -1.670 175.204 176.870 0.007 0.000 1.013 124 L CA -2.122 52.724 54.840 0.009 0.000 0.816 124 L CB 1.535 43.598 42.059 0.007 0.000 1.278 124 L HN -0.094 nan 8.230 nan 0.000 0.431 125 P HA -0.038 nan 4.420 nan 0.000 0.267 125 P C 0.480 177.783 177.300 0.005 0.000 1.200 125 P CA -0.318 62.786 63.100 0.007 0.000 0.772 125 P CB 0.641 32.347 31.700 0.010 0.000 0.855 126 L N 3.036 124.261 121.223 0.003 0.000 2.127 126 L HA -0.185 4.156 4.340 0.000 0.000 0.211 126 L C 1.425 178.296 176.870 0.001 0.000 1.089 126 L CA 2.015 56.855 54.840 0.001 0.000 0.757 126 L CB -1.033 41.026 42.059 -0.000 0.000 0.899 126 L HN 0.417 nan 8.230 nan 0.000 0.434 127 D N -1.575 118.827 120.400 0.002 0.000 2.371 127 D HA -0.146 4.494 4.640 0.000 0.000 0.234 127 D C 1.540 177.842 176.300 0.003 0.000 1.049 127 D CA 0.571 54.572 54.000 0.002 0.000 0.907 127 D CB -0.298 40.503 40.800 0.002 0.000 0.891 127 D HN 0.356 nan 8.370 nan 0.000 0.531 128 R N -0.457 120.046 120.500 0.005 0.000 2.472 128 R HA 0.304 4.644 4.340 0.000 0.000 0.279 128 R C -0.604 175.698 176.300 0.004 0.000 0.953 128 R CA -0.162 55.943 56.100 0.007 0.000 1.088 128 R CB 1.416 31.724 30.300 0.014 0.000 1.197 128 R HN 0.014 nan 8.270 nan 0.000 0.536 129 V N 0.905 120.819 119.914 0.001 0.000 2.531 129 V HA 0.328 4.448 4.120 0.000 0.000 0.301 129 V C -0.989 175.104 176.094 -0.003 0.000 1.034 129 V CA -1.055 61.244 62.300 -0.001 0.000 0.865 129 V CB 1.977 33.799 31.823 -0.003 0.000 0.995 129 V HN 0.117 nan 8.190 nan 0.000 0.424 130 N N 2.656 121.354 118.700 -0.003 0.000 2.235 130 N HA 0.767 5.507 4.740 0.000 0.000 0.293 130 N C -1.642 173.865 175.510 -0.003 0.000 1.083 130 N CA -0.329 52.718 53.050 -0.004 0.000 0.801 130 N CB 2.345 40.830 38.487 -0.004 0.000 1.559 130 N HN 0.388 nan 8.380 nan 0.000 0.472 131 V N 2.664 122.575 119.914 -0.004 0.000 2.638 131 V HA 0.534 4.654 4.120 0.000 0.000 0.306 131 V C -0.545 175.547 176.094 -0.004 0.000 1.052 131 V CA -0.712 61.586 62.300 -0.004 0.000 0.885 131 V CB 1.729 33.550 31.823 -0.004 0.000 0.999 131 V HN 0.615 nan 8.190 nan 0.000 0.424 132 K N 2.608 123.006 120.400 -0.004 0.000 2.340 132 K HA 0.942 5.263 4.320 0.000 0.000 0.244 132 K C -0.746 175.850 176.600 -0.006 0.000 0.973 132 K CA -0.751 55.533 56.287 -0.005 0.000 0.828 132 K CB 2.767 35.264 32.500 -0.004 0.000 1.226 132 K HN 0.781 nan 8.250 nan 0.000 0.437 133 A N 1.704 124.520 122.820 -0.008 0.000 2.435 133 A HA 0.723 5.044 4.320 0.000 0.000 0.304 133 A C -1.277 176.300 177.584 -0.012 0.000 1.064 133 A CA -0.753 51.277 52.037 -0.011 0.000 0.727 133 A CB 1.333 20.326 19.000 -0.012 0.000 1.284 133 A HN 0.466 nan 8.150 nan 0.000 0.415 134 K N 0.741 121.132 120.400 -0.014 0.000 2.527 134 K HA 0.563 4.884 4.320 0.000 0.000 0.260 134 K C -0.191 176.397 176.600 -0.019 0.000 0.937 134 K CA -0.320 55.959 56.287 -0.014 0.000 0.826 134 K CB 2.011 34.505 32.500 -0.011 0.000 1.359 134 K HN 0.996 nan 8.250 nan 0.000 0.434 135 T N -1.697 112.845 114.554 -0.019 0.000 2.810 135 T HA 0.255 4.605 4.350 0.000 0.000 0.277 135 T C 0.572 175.256 174.700 -0.026 0.000 0.973 135 T CA -0.234 61.853 62.100 -0.022 0.000 0.949 135 T CB 0.704 69.561 68.868 -0.018 0.000 1.075 135 T HN 0.433 nan 8.240 nan 0.000 0.537 136 N N 0.137 118.817 118.700 -0.033 0.000 2.321 136 N HA 0.137 4.878 4.740 0.000 0.000 0.242 136 N C -0.354 175.132 175.510 -0.039 0.000 1.141 136 N CA -0.134 52.889 53.050 -0.045 0.000 0.864 136 N CB -0.331 38.111 38.487 -0.076 0.000 1.100 136 N HN 0.621 nan 8.380 nan 0.000 0.510 137 E N 0.699 120.884 120.200 -0.026 0.000 2.403 137 E HA -0.293 4.058 4.350 0.000 0.000 0.241 137 E C -0.409 176.180 176.600 -0.019 0.000 1.201 137 E CA 0.620 57.009 56.400 -0.019 0.000 0.721 137 E CB -1.264 28.425 29.700 -0.018 0.000 1.245 137 E HN 0.536 nan 8.360 nan 0.000 0.392 138 K N -1.738 118.651 120.400 -0.020 0.000 3.209 138 K HA -0.219 4.101 4.320 0.000 0.000 0.289 138 K C 0.104 176.690 176.600 -0.022 0.000 1.191 138 K CA 0.994 57.273 56.287 -0.015 0.000 0.851 138 K CB -1.149 31.348 32.500 -0.004 0.000 1.242 138 K HN 0.251 nan 8.250 nan 0.000 0.480 139 L N 0.657 121.855 121.223 -0.041 0.000 2.309 139 L HA 0.546 4.886 4.340 0.000 0.000 0.282 139 L C 1.170 177.985 176.870 -0.091 0.000 1.036 139 L CA 0.433 55.242 54.840 -0.052 0.000 0.806 139 L CB 1.617 43.644 42.059 -0.053 0.000 1.220 139 L HN 0.364 nan 8.230 nan 0.000 0.429 140 G N 1.693 110.448 108.800 -0.075 0.000 2.782 140 G HA2 -0.354 3.607 3.960 0.000 0.000 0.228 140 G HA3 -0.354 3.607 3.960 0.000 0.000 0.228 140 G C 0.074 174.914 174.900 -0.100 0.000 1.372 140 G CA 0.397 45.423 45.100 -0.124 0.000 0.862 140 G HN 0.847 nan 8.290 nan 0.000 0.547 141 Y N -1.249 119.067 120.300 0.027 0.000 2.256 141 Y HA 0.143 4.694 4.550 0.001 0.000 0.288 141 Y C 2.678 178.596 175.900 0.030 0.000 1.155 141 Y CA 1.793 59.910 58.100 0.029 0.000 1.203 141 Y CB -0.662 37.816 38.460 0.030 0.000 0.980 141 Y HN 0.401 nan 8.280 nan 0.000 0.530 142 L N 0.624 121.696 121.223 -0.253 0.000 2.056 142 L HA -0.031 4.310 4.340 0.000 0.000 0.207 142 L C 2.791 179.638 176.870 -0.039 0.000 1.078 142 L CA 1.258 56.046 54.840 -0.087 0.000 0.749 142 L CB -1.083 40.867 42.059 -0.182 0.000 0.901 142 L HN 0.476 nan 8.230 nan 0.000 0.433 143 G N -0.288 108.469 108.800 -0.072 0.000 2.471 143 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 143 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 143 G C 1.648 176.551 174.900 0.005 0.000 1.125 143 G CA 0.116 45.197 45.100 -0.032 0.000 0.775 143 G HN 0.303 nan 8.290 nan 0.000 0.548 144 R N -0.178 120.337 120.500 0.026 0.000 2.317 144 R HA 0.224 4.564 4.340 0.000 0.000 0.208 144 R C 1.551 177.893 176.300 0.070 0.000 0.914 144 R CA 0.402 56.532 56.100 0.050 0.000 1.060 144 R CB 0.253 30.590 30.300 0.061 0.000 1.015 144 R HN 0.305 nan 8.270 nan 0.000 0.498 145 G N 1.831 110.677 108.800 0.077 0.000 2.176 145 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 145 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 145 G C 0.363 175.335 174.900 0.120 0.000 1.024 145 G CA 0.346 45.505 45.100 0.099 0.000 0.755 145 G HN 0.452 nan 8.290 nan 0.000 0.507 146 E N -0.643 119.642 120.200 0.141 0.000 2.447 146 E HA 0.399 4.749 4.350 0.000 0.000 0.195 146 E C 1.432 178.121 176.600 0.148 0.000 1.028 146 E CA 0.537 57.022 56.400 0.140 0.000 0.876 146 E CB 0.521 30.313 29.700 0.153 0.000 0.885 146 E HN 0.767 nan 8.360 nan 0.000 0.500 147 G N 0.289 109.205 108.800 0.193 0.000 2.608 147 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 147 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 147 G C -1.599 173.391 174.900 0.151 0.000 1.425 147 G CA -0.790 44.416 45.100 0.177 0.000 0.787 147 G HN -0.018 nan 8.290 nan 0.000 0.484 148 I N 0.307 120.946 120.570 0.116 0.000 2.582 148 I HA 0.417 4.587 4.170 0.000 0.000 0.292 148 I C -0.502 175.644 176.117 0.048 0.000 1.066 148 I CA -0.640 60.699 61.300 0.066 0.000 1.053 148 I CB 2.557 40.573 38.000 0.026 0.000 1.241 148 I HN 0.653 nan 8.210 nan 0.000 0.421 149 E N 4.720 124.932 120.200 0.020 0.000 2.221 149 E HA 0.824 5.174 4.350 0.000 0.000 0.268 149 E C -1.482 175.082 176.600 -0.059 0.000 0.933 149 E CA -0.666 55.708 56.400 -0.044 0.000 0.809 149 E CB 2.229 31.936 29.700 0.012 0.000 1.190 149 E HN 0.707 nan 8.360 nan 0.000 0.406 150 A N 3.315 126.063 122.820 -0.120 0.000 2.435 150 A HA 0.485 4.805 4.320 0.000 0.000 0.304 150 A C -1.268 176.288 177.584 -0.047 0.000 1.064 150 A CA -0.671 51.328 52.037 -0.063 0.000 0.727 150 A CB 1.775 20.751 19.000 -0.041 0.000 1.284 150 A HN 0.660 nan 8.150 nan 0.000 0.415 151 Q N -0.061 119.751 119.800 0.020 0.000 2.365 151 Q HA 0.719 5.059 4.340 0.000 0.000 0.269 151 Q C -0.718 175.310 176.000 0.047 0.000 1.061 151 Q CA -0.728 55.117 55.803 0.069 0.000 0.816 151 Q CB 2.593 31.381 28.738 0.083 0.000 1.325 151 Q HN 1.073 nan 8.270 nan 0.000 0.446 152 A N 1.022 123.876 122.820 0.056 0.000 2.515 152 A HA 0.916 5.236 4.320 0.000 0.000 0.298 152 A C -1.646 175.958 177.584 0.034 0.000 1.059 152 A CA -0.510 51.548 52.037 0.036 0.000 0.698 152 A CB 1.787 20.805 19.000 0.031 0.000 1.289 152 A HN 0.684 nan 8.150 nan 0.000 0.404 153 A N 0.414 123.245 122.820 0.019 0.000 2.371 153 A HA 0.921 5.241 4.320 0.000 0.000 0.311 153 A C -0.263 177.322 177.584 0.002 0.000 1.068 153 A CA 0.047 52.091 52.037 0.012 0.000 0.744 153 A CB 1.357 20.363 19.000 0.008 0.000 1.239 153 A HN 2.465 nan 8.150 nan 0.000 0.435 154 A N 1.364 124.182 122.820 -0.003 0.000 2.393 154 A HA 0.733 5.053 4.320 0.000 0.000 0.306 154 A C -1.410 176.171 177.584 -0.004 0.000 1.050 154 A CA -0.430 51.602 52.037 -0.009 0.000 0.724 154 A CB 1.280 20.264 19.000 -0.026 0.000 1.248 154 A HN 1.570 nan 8.150 nan 0.000 0.424 155 L N 3.179 124.409 121.223 0.012 0.000 2.322 155 L HA 0.797 5.137 4.340 0.000 0.000 0.281 155 L C -0.267 176.650 176.870 0.080 0.000 1.014 155 L CA -0.360 54.507 54.840 0.046 0.000 0.815 155 L CB 1.816 43.901 42.059 0.044 0.000 1.247 155 L HN 0.972 nan 8.230 nan 0.000 0.421 156 V N 3.010 122.983 119.914 0.099 0.000 3.126 156 V HA 0.871 4.991 4.120 0.000 0.000 0.314 156 V C -1.293 174.938 176.094 0.227 0.000 1.138 156 V CA -0.817 61.557 62.300 0.122 0.000 1.034 156 V CB 1.902 33.719 31.823 -0.009 0.000 1.075 156 V HN 0.657 nan 8.190 nan 0.000 0.442 157 V N 1.215 121.250 119.914 0.201 0.000 2.760 157 V HA 0.852 4.972 4.120 0.000 0.000 0.309 157 V C 0.348 176.530 176.094 0.147 0.000 1.077 157 V CA 0.107 62.426 62.300 0.032 0.000 0.910 157 V CB 1.884 33.497 31.823 -0.350 0.000 1.008 157 V HN 1.626 nan 8.190 nan 0.000 0.424 158 R N 4.299 124.860 120.500 0.101 0.000 2.288 158 R HA 0.542 4.882 4.340 0.000 0.000 0.330 158 R C 0.040 176.227 176.300 -0.189 0.000 1.069 158 R CA 0.013 55.995 56.100 -0.197 0.000 0.941 158 R CB -0.226 29.901 30.300 -0.287 0.000 0.998 158 R HN 0.903 nan 8.270 nan 0.000 0.452 159 E N 0.000 120.093 120.200 -0.179 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.323 56.400 -0.129 0.000 0.976 159 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440