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 1n2m_1_A DATA FIRST_RESID 7 DATA SEQUENCE PLHAYFKLPN TVSLVAGSSE GETPLNAFDG ALLNAGIGNV NLIRISAIMP DATA SEQUENCE PEAEIVPLPK LPMGALVPTA YGYIISDVPG ETISAAISVA IPKDKSLCGL DATA SEQUENCE IMEYEGKCSK KEAEKTVREM AKIGFEMRGW ELDRIESIAV EHTVEKLGCA DATA SEQUENCE FAAAALWYK 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.332 177.300 0.053 0.000 1.155 7 P CA 0.000 63.126 63.100 0.043 0.000 0.800 7 P CB 0.000 31.723 31.700 0.038 0.000 0.726 8 L N -0.294 120.968 121.223 0.065 0.000 2.551 8 L HA 0.054 4.401 4.340 0.013 0.000 0.228 8 L C 0.827 177.774 176.870 0.128 0.000 1.153 8 L CA 0.846 55.730 54.840 0.073 0.000 0.851 8 L CB -0.327 41.771 42.059 0.064 0.000 0.959 8 L HN 0.462 nan 8.230 nan 0.000 0.451 9 H N 0.399 119.484 119.070 0.026 0.000 3.172 9 H HA 0.377 4.942 4.556 0.014 0.000 0.322 9 H C -0.732 174.633 175.328 0.063 0.000 1.003 9 H CA -0.716 55.355 56.048 0.039 0.000 1.466 9 H CB 1.550 31.335 29.762 0.040 0.000 1.673 9 H HN 0.009 nan 8.280 nan 0.000 0.512 10 A N 5.137 127.863 122.820 -0.156 0.000 2.537 10 A HA -0.022 4.306 4.320 0.013 0.000 0.260 10 A C -0.694 176.913 177.584 0.039 0.000 1.082 10 A CA 0.179 52.175 52.037 -0.067 0.000 0.765 10 A CB -0.690 18.236 19.000 -0.123 0.000 1.019 10 A HN 0.594 nan 8.150 nan 0.000 0.507 11 Y N 4.277 124.584 120.300 0.012 0.000 2.327 11 Y HA 0.474 5.034 4.550 0.016 0.000 0.336 11 Y C -0.342 175.593 175.900 0.058 0.000 1.035 11 Y CA -1.776 56.367 58.100 0.072 0.000 1.165 11 Y CB 0.380 38.872 38.460 0.053 0.000 1.181 11 Y HN 0.614 nan 8.280 nan 0.000 0.494 12 F N 7.835 127.528 119.950 -0.428 0.000 2.529 12 F HA 0.361 4.894 4.527 0.011 0.000 0.365 12 F C -0.712 174.588 175.800 -0.834 0.000 1.102 12 F CA -0.280 57.438 58.000 -0.470 0.000 1.271 12 F CB 0.215 39.066 39.000 -0.248 0.000 1.120 12 F HN 0.631 nan 8.300 nan 0.000 0.579 13 K N 5.130 124.667 120.400 -1.438 0.000 2.568 13 K HA 0.569 4.897 4.320 0.013 0.000 0.273 13 K C -2.160 173.989 176.600 -0.751 0.000 0.951 13 K CA -1.148 54.462 56.287 -1.128 0.000 0.854 13 K CB 1.381 33.520 32.500 -0.601 0.000 1.424 13 K HN 0.462 nan 8.250 nan 0.000 0.427 14 L N 1.504 122.431 121.223 -0.492 0.000 2.421 14 L HA 0.434 4.782 4.340 0.013 0.000 0.263 14 L C -2.253 174.498 176.870 -0.198 0.000 1.122 14 L CA -1.835 52.870 54.840 -0.226 0.000 0.804 14 L CB -0.044 41.917 42.059 -0.163 0.000 1.150 14 L HN 0.583 nan 8.230 nan 0.000 0.457 15 P HA 0.057 nan 4.420 nan 0.000 0.265 15 P C -0.509 176.556 177.300 -0.392 0.000 1.187 15 P CA 0.291 62.894 63.100 -0.828 0.000 0.766 15 P CB 0.363 31.715 31.700 -0.579 0.000 0.820 16 N N -0.656 117.835 118.700 -0.349 0.000 2.177 16 N HA 0.068 4.815 4.740 0.013 0.000 0.218 16 N C -0.634 174.824 175.510 -0.087 0.000 1.182 16 N CA -0.185 52.778 53.050 -0.145 0.000 0.882 16 N CB -0.104 38.339 38.487 -0.073 0.000 1.052 16 N HN 0.338 nan 8.380 nan 0.000 0.519 17 T N -2.505 111.990 114.554 -0.098 0.000 2.900 17 T HA 0.738 5.095 4.350 0.013 0.000 0.295 17 T C -1.025 173.679 174.700 0.006 0.000 1.044 17 T CA -0.742 61.351 62.100 -0.011 0.000 0.995 17 T CB 2.024 70.924 68.868 0.052 0.000 1.072 17 T HN -0.151 nan 8.240 nan 0.000 0.473 18 V N 1.933 121.863 119.914 0.027 0.000 2.686 18 V HA 0.695 4.822 4.120 0.013 0.000 0.306 18 V C -0.504 175.615 176.094 0.041 0.000 1.065 18 V CA -0.746 61.575 62.300 0.036 0.000 0.894 18 V CB 2.208 34.048 31.823 0.029 0.000 1.004 18 V HN 1.125 nan 8.190 nan 0.000 0.424 19 S N 5.307 121.035 115.700 0.047 0.000 2.561 19 S HA 0.666 5.144 4.470 0.013 0.000 0.303 19 S C -0.641 173.974 174.600 0.026 0.000 1.110 19 S CA -0.571 57.650 58.200 0.036 0.000 1.034 19 S CB 1.369 64.592 63.200 0.038 0.000 1.010 19 S HN 0.535 nan 8.310 nan 0.000 0.482 20 L N 3.971 125.204 121.223 0.016 0.000 2.265 20 L HA 0.663 5.011 4.340 0.013 0.000 0.288 20 L C -0.104 176.766 176.870 0.001 0.000 1.058 20 L CA -0.680 54.162 54.840 0.004 0.000 0.809 20 L CB 0.766 42.825 42.059 0.001 0.000 1.179 20 L HN 0.483 nan 8.230 nan 0.000 0.429 21 V N 0.640 120.549 119.914 -0.009 0.000 3.078 21 V HA 1.046 5.173 4.120 0.013 0.000 0.311 21 V C -0.565 175.518 176.094 -0.018 0.000 1.138 21 V CA -0.612 61.692 62.300 0.007 0.000 1.007 21 V CB 1.881 33.729 31.823 0.041 0.000 1.045 21 V HN 0.861 nan 8.190 nan 0.000 0.432 22 A N 0.773 123.608 122.820 0.024 0.000 2.604 22 A HA 1.062 5.390 4.320 0.013 0.000 0.295 22 A C -0.244 177.396 177.584 0.092 0.000 1.067 22 A CA -0.069 51.989 52.037 0.034 0.000 0.683 22 A CB 1.533 20.533 19.000 0.001 0.000 1.281 22 A HN 2.532 nan 8.150 nan 0.000 0.407 23 G N -0.562 108.323 108.800 0.142 0.000 2.506 23 G HA2 0.808 4.776 3.960 0.013 0.000 0.292 23 G HA3 0.808 4.776 3.960 0.013 0.000 0.292 23 G C -0.762 174.190 174.900 0.087 0.000 1.425 23 G CA 0.389 45.545 45.100 0.094 0.000 0.788 23 G HN 2.133 nan 8.290 nan 0.000 0.490 24 S N -1.645 114.077 115.700 0.035 0.000 2.607 24 S HA 0.915 5.393 4.470 0.013 0.000 0.273 24 S C -0.761 173.776 174.600 -0.105 0.000 1.148 24 S CA -0.005 58.174 58.200 -0.034 0.000 0.833 24 S CB 1.867 65.132 63.200 0.108 0.000 1.130 24 S HN 2.173 nan 8.310 nan 0.000 0.470 25 S N -0.011 115.499 115.700 -0.316 0.000 2.586 25 S HA 0.418 4.896 4.470 0.013 0.000 0.277 25 S C -1.929 172.511 174.600 -0.266 0.000 1.131 25 S CA -0.598 57.484 58.200 -0.197 0.000 0.848 25 S CB 1.376 64.499 63.200 -0.129 0.000 1.091 25 S HN 0.745 nan 8.310 nan 0.000 0.453 26 E N 0.666 120.831 120.200 -0.058 0.000 2.312 26 E HA 0.685 5.042 4.350 0.013 0.000 0.259 26 E C 0.302 176.890 176.600 -0.020 0.000 1.122 26 E CA -0.168 56.235 56.400 0.005 0.000 0.922 26 E CB 1.462 31.213 29.700 0.086 0.000 1.109 26 E HN 0.894 nan 8.360 nan 0.000 0.442 27 G N 0.167 108.966 108.800 -0.001 0.000 2.667 27 G HA2 0.177 4.144 3.960 0.013 0.000 0.294 27 G HA3 0.177 4.144 3.960 0.013 0.000 0.294 27 G C -0.124 174.780 174.900 0.008 0.000 1.467 27 G CA -0.526 44.571 45.100 -0.005 0.000 0.852 27 G HN 0.378 nan 8.290 nan 0.000 0.521 28 E N -0.792 119.410 120.200 0.004 0.000 2.347 28 E HA 0.061 4.419 4.350 0.013 0.000 0.196 28 E C 1.184 177.789 176.600 0.008 0.000 1.008 28 E CA 1.301 57.706 56.400 0.007 0.000 0.852 28 E CB 0.251 29.953 29.700 0.003 0.000 0.783 28 E HN 0.628 nan 8.360 nan 0.000 0.505 29 T N -4.433 110.125 114.554 0.008 0.000 2.843 29 T HA 0.235 4.593 4.350 0.013 0.000 0.302 29 T C -2.580 172.130 174.700 0.017 0.000 1.232 29 T CA -1.989 60.117 62.100 0.010 0.000 1.009 29 T CB 1.962 70.831 68.868 0.003 0.000 1.254 29 T HN -0.379 nan 8.240 nan 0.000 0.504 30 P HA -0.061 nan 4.420 nan 0.000 0.215 30 P C 1.652 178.977 177.300 0.042 0.000 1.157 30 P CA 0.442 63.567 63.100 0.042 0.000 0.874 30 P CB 0.030 31.753 31.700 0.038 0.000 0.790 31 L N -0.527 120.699 121.223 0.006 0.000 2.093 31 L HA -0.084 4.263 4.340 0.013 0.000 0.208 31 L C 1.780 178.674 176.870 0.040 0.000 1.085 31 L CA 1.895 56.734 54.840 -0.002 0.000 0.755 31 L CB -1.347 40.688 42.059 -0.039 0.000 0.904 31 L HN -0.077 nan 8.230 nan 0.000 0.435 32 N N -0.187 118.522 118.700 0.014 0.000 2.188 32 N HA -0.104 4.643 4.740 0.013 0.000 0.184 32 N C 1.763 177.265 175.510 -0.013 0.000 1.018 32 N CA 1.351 54.399 53.050 -0.003 0.000 0.858 32 N CB -0.133 38.348 38.487 -0.009 0.000 0.989 32 N HN 0.491 nan 8.380 nan 0.000 0.426 33 A N 0.595 123.418 122.820 0.005 0.000 1.930 33 A HA -0.096 4.232 4.320 0.013 0.000 0.217 33 A C 2.041 179.604 177.584 -0.035 0.000 1.175 33 A CA 0.682 52.706 52.037 -0.021 0.000 0.627 33 A CB -0.789 18.209 19.000 -0.003 0.000 0.815 33 A HN 0.272 nan 8.150 nan 0.000 0.443 34 F N 1.250 121.107 119.950 -0.155 0.000 2.102 34 F HA -0.178 4.358 4.527 0.015 0.000 0.298 34 F C 1.907 177.511 175.800 -0.326 0.000 1.105 34 F CA 2.158 60.006 58.000 -0.253 0.000 1.239 34 F CB -0.330 38.492 39.000 -0.297 0.000 0.991 34 F HN 0.347 nan 8.300 nan 0.000 0.474 35 D N -0.175 120.149 120.400 -0.128 0.000 2.123 35 D HA -0.138 4.509 4.640 0.013 0.000 0.196 35 D C 2.438 178.570 176.300 -0.280 0.000 0.992 35 D CA 1.657 55.522 54.000 -0.225 0.000 0.833 35 D CB -0.848 39.901 40.800 -0.085 0.000 0.954 35 D HN 0.364 nan 8.370 nan 0.000 0.455 36 G N 0.048 108.727 108.800 -0.202 0.000 2.418 36 G HA2 -0.171 3.797 3.960 0.013 0.000 0.217 36 G HA3 -0.171 3.797 3.960 0.013 0.000 0.217 36 G C 1.747 176.506 174.900 -0.234 0.000 1.158 36 G CA 1.227 46.221 45.100 -0.176 0.000 0.771 36 G HN 0.439 nan 8.290 nan 0.000 0.545 37 A N 0.355 122.988 122.820 -0.312 0.000 1.902 37 A HA 0.050 4.378 4.320 0.013 0.000 0.217 37 A C 2.375 179.694 177.584 -0.443 0.000 1.181 37 A CA 1.511 53.354 52.037 -0.322 0.000 0.623 37 A CB -0.430 18.374 19.000 -0.328 0.000 0.818 37 A HN 0.296 nan 8.150 nan 0.000 0.443 38 L N -0.495 120.270 121.223 -0.763 0.000 2.017 38 L HA -0.147 4.201 4.340 0.013 0.000 0.208 38 L C 2.531 179.179 176.870 -0.370 0.000 1.073 38 L CA 1.514 55.892 54.840 -0.770 0.000 0.745 38 L CB -0.713 40.811 42.059 -0.893 0.000 0.894 38 L HN 0.375 nan 8.230 nan 0.000 0.432 39 L N -0.705 120.342 121.223 -0.294 0.000 2.046 39 L HA -0.251 4.097 4.340 0.013 0.000 0.208 39 L C 2.416 179.210 176.870 -0.126 0.000 1.077 39 L CA 1.524 56.256 54.840 -0.179 0.000 0.747 39 L CB -0.634 41.336 42.059 -0.147 0.000 0.896 39 L HN 0.482 nan 8.230 nan 0.000 0.432 40 N N 0.372 118.999 118.700 -0.121 0.000 2.244 40 N HA -0.150 4.598 4.740 0.013 0.000 0.183 40 N C 1.667 177.155 175.510 -0.038 0.000 1.016 40 N CA 1.198 54.209 53.050 -0.064 0.000 0.866 40 N CB 0.192 38.650 38.487 -0.048 0.000 0.980 40 N HN 0.315 nan 8.380 nan 0.000 0.430 41 A N -0.011 122.784 122.820 -0.042 0.000 2.206 41 A HA 0.257 4.584 4.320 0.013 0.000 0.211 41 A C 1.420 179.000 177.584 -0.007 0.000 1.158 41 A CA 0.992 53.041 52.037 0.021 0.000 0.761 41 A CB -0.466 18.620 19.000 0.144 0.000 0.801 41 A HN 0.454 nan 8.150 nan 0.000 0.473 42 G N -1.341 107.429 108.800 -0.050 0.000 2.136 42 G HA2 -0.222 3.745 3.960 0.013 0.000 0.242 42 G HA3 -0.222 3.745 3.960 0.013 0.000 0.242 42 G C 0.336 175.192 174.900 -0.073 0.000 0.989 42 G CA 0.343 45.410 45.100 -0.054 0.000 0.682 42 G HN 0.925 nan 8.290 nan 0.000 0.522 43 I N 0.330 120.838 120.570 -0.103 0.000 3.376 43 I HA 0.403 4.581 4.170 0.013 0.000 0.326 43 I C 1.637 177.636 176.117 -0.197 0.000 1.538 43 I CA 0.371 61.594 61.300 -0.127 0.000 0.989 43 I CB -0.178 37.781 38.000 -0.070 0.000 1.413 43 I HN 0.081 nan 8.210 nan 0.000 0.547 44 G N 0.735 109.418 108.800 -0.194 0.000 2.623 44 G HA2 -0.079 3.888 3.960 0.013 0.000 0.214 44 G HA3 -0.079 3.888 3.960 0.013 0.000 0.214 44 G C 0.773 175.573 174.900 -0.167 0.000 1.138 44 G CA 0.202 45.171 45.100 -0.219 0.000 0.794 44 G HN 0.362 nan 8.290 nan 0.000 0.535 45 N N 0.319 118.938 118.700 -0.135 0.000 2.389 45 N HA 0.194 4.942 4.740 0.013 0.000 0.260 45 N C -0.203 175.245 175.510 -0.103 0.000 1.191 45 N CA 0.020 53.007 53.050 -0.106 0.000 0.885 45 N CB 1.611 40.047 38.487 -0.084 0.000 1.162 45 N HN 0.282 nan 8.380 nan 0.000 0.512 46 V N -2.596 117.245 119.914 -0.122 0.000 3.102 46 V HA 0.581 4.709 4.120 0.013 0.000 0.312 46 V C -0.375 175.666 176.094 -0.088 0.000 1.135 46 V CA -1.148 61.082 62.300 -0.117 0.000 1.022 46 V CB 2.326 34.042 31.823 -0.177 0.000 1.056 46 V HN -0.101 nan 8.190 nan 0.000 0.436 47 N N 2.207 120.877 118.700 -0.051 0.000 2.419 47 N HA 0.489 5.237 4.740 0.013 0.000 0.264 47 N C -0.854 174.671 175.510 0.026 0.000 1.031 47 N CA -0.164 52.882 53.050 -0.005 0.000 0.951 47 N CB 1.562 40.063 38.487 0.024 0.000 1.101 47 N HN 0.662 nan 8.380 nan 0.000 0.488 48 L N 3.654 124.907 121.223 0.050 0.000 2.265 48 L HA 0.392 4.739 4.340 0.013 0.000 0.288 48 L C 0.120 177.120 176.870 0.217 0.000 1.058 48 L CA -0.506 54.414 54.840 0.134 0.000 0.809 48 L CB 0.838 42.963 42.059 0.109 0.000 1.179 48 L HN 0.251 nan 8.230 nan 0.000 0.429 49 I N 4.263 124.965 120.570 0.221 0.000 2.306 49 I HA 0.267 4.445 4.170 0.013 0.000 0.288 49 I C 0.503 176.755 176.117 0.225 0.000 1.036 49 I CA -0.330 61.090 61.300 0.200 0.000 1.221 49 I CB 1.100 39.201 38.000 0.168 0.000 1.385 49 I HN 0.653 nan 8.210 nan 0.000 0.472 50 R N 7.007 127.636 120.500 0.215 0.000 2.489 50 R HA 0.358 4.705 4.340 0.013 0.000 0.287 50 R C -0.286 176.042 176.300 0.046 0.000 1.053 50 R CA 0.043 56.196 56.100 0.087 0.000 1.036 50 R CB 0.527 30.775 30.300 -0.087 0.000 0.966 50 R HN 0.699 nan 8.270 nan 0.000 0.432 51 I N 0.665 121.254 120.570 0.032 0.000 2.797 51 I HA 0.332 4.510 4.170 0.013 0.000 0.307 51 I C 0.942 177.060 176.117 0.002 0.000 1.033 51 I CA -0.850 60.472 61.300 0.036 0.000 1.071 51 I CB 2.379 40.420 38.000 0.068 0.000 1.255 51 I HN 0.636 nan 8.210 nan 0.000 0.445 52 S N 3.035 118.742 115.700 0.011 0.000 2.507 52 S HA 0.217 4.695 4.470 0.013 0.000 0.235 52 S C 0.996 175.602 174.600 0.010 0.000 0.988 52 S CA 0.221 58.422 58.200 0.002 0.000 0.944 52 S CB -0.493 62.711 63.200 0.007 0.000 0.762 52 S HN 2.134 nan 8.310 nan 0.000 0.526 53 A N 0.449 123.285 122.820 0.027 0.000 2.598 53 A HA 0.106 4.434 4.320 0.013 0.000 0.261 53 A C -0.419 177.198 177.584 0.054 0.000 1.326 53 A CA -0.134 51.927 52.037 0.040 0.000 0.710 53 A CB -2.007 17.012 19.000 0.032 0.000 1.147 53 A HN 0.444 nan 8.150 nan 0.000 0.337 54 I N 2.635 123.243 120.570 0.063 0.000 2.534 54 I HA 0.425 4.602 4.170 0.013 0.000 0.288 54 I C 0.239 176.402 176.117 0.078 0.000 1.077 54 I CA -0.472 60.877 61.300 0.082 0.000 1.051 54 I CB 1.928 39.976 38.000 0.080 0.000 1.234 54 I HN 0.827 nan 8.210 nan 0.000 0.425 55 M N 8.240 127.897 119.600 0.095 0.000 2.105 55 M HA 0.401 4.888 4.480 0.013 0.000 0.350 55 M C -2.407 173.932 176.300 0.065 0.000 1.308 55 M CA -1.150 54.193 55.300 0.071 0.000 1.108 55 M CB 1.132 33.780 32.600 0.080 0.000 1.622 55 M HN 0.150 nan 8.290 nan 0.000 0.468 56 P HA 0.162 nan 4.420 nan 0.000 0.267 56 P C -2.577 174.732 177.300 0.014 0.000 1.200 56 P CA -0.544 62.565 63.100 0.015 0.000 0.772 56 P CB -0.217 31.467 31.700 -0.027 0.000 0.855 57 P HA -0.075 nan 4.420 nan 0.000 0.265 57 P C 0.494 177.789 177.300 -0.007 0.000 1.187 57 P CA 0.659 63.758 63.100 -0.003 0.000 0.766 57 P CB -0.084 31.603 31.700 -0.022 0.000 0.820 58 E N -0.073 120.124 120.200 -0.005 0.000 3.799 58 E HA -0.295 4.062 4.350 0.013 0.000 0.320 58 E C -0.474 176.122 176.600 -0.006 0.000 0.760 58 E CA 0.693 57.090 56.400 -0.006 0.000 1.153 58 E CB -1.902 27.793 29.700 -0.007 0.000 1.589 58 E HN 0.450 nan 8.360 nan 0.000 0.448 59 A N 0.979 123.795 122.820 -0.007 0.000 2.407 59 A HA 0.381 4.709 4.320 0.013 0.000 0.248 59 A C 0.129 177.712 177.584 -0.001 0.000 1.082 59 A CA 0.505 52.533 52.037 -0.015 0.000 0.785 59 A CB 0.716 19.703 19.000 -0.022 0.000 1.020 59 A HN 0.411 nan 8.150 nan 0.000 0.489 60 E N 1.658 121.857 120.200 -0.001 0.000 2.183 60 E HA 0.492 4.849 4.350 0.013 0.000 0.271 60 E C -1.083 175.525 176.600 0.014 0.000 0.919 60 E CA -0.584 55.821 56.400 0.008 0.000 0.781 60 E CB 0.928 30.633 29.700 0.010 0.000 1.140 60 E HN 0.602 nan 8.360 nan 0.000 0.402 61 I N 5.338 125.917 120.570 0.015 0.000 2.379 61 I HA 0.140 4.318 4.170 0.013 0.000 0.290 61 I C 0.015 176.144 176.117 0.020 0.000 1.063 61 I CA -0.289 61.022 61.300 0.018 0.000 1.351 61 I CB 0.570 38.578 38.000 0.014 0.000 1.410 61 I HN 0.312 nan 8.210 nan 0.000 0.505 62 V N 5.345 125.276 119.914 0.027 0.000 3.130 62 V HA 0.689 4.816 4.120 0.013 0.000 0.310 62 V C -2.699 173.414 176.094 0.031 0.000 1.158 62 V CA -2.211 60.107 62.300 0.030 0.000 1.029 62 V CB 1.717 33.563 31.823 0.040 0.000 1.057 62 V HN 0.447 nan 8.190 nan 0.000 0.436 63 P HA 0.171 nan 4.420 nan 0.000 0.269 63 P C -0.296 177.021 177.300 0.029 0.000 1.215 63 P CA -0.217 62.897 63.100 0.023 0.000 0.780 63 P CB 0.685 32.396 31.700 0.019 0.000 0.898 64 L N 4.697 125.931 121.223 0.019 0.000 2.628 64 L HA 0.072 4.420 4.340 0.013 0.000 0.274 64 L C -2.033 174.845 176.870 0.013 0.000 1.209 64 L CA -0.669 54.178 54.840 0.011 0.000 0.930 64 L CB -1.119 40.934 42.059 -0.010 0.000 1.183 64 L HN 0.320 nan 8.230 nan 0.000 0.492 65 P HA 0.127 nan 4.420 nan 0.000 0.273 65 P C -1.202 176.099 177.300 0.002 0.000 1.250 65 P CA -0.448 62.687 63.100 0.058 0.000 0.793 65 P CB 0.391 32.191 31.700 0.167 0.000 1.011 66 K N 1.459 121.875 120.400 0.027 0.000 2.315 66 K HA 0.249 4.576 4.320 0.013 0.000 0.291 66 K C -0.166 176.417 176.600 -0.028 0.000 1.074 66 K CA 0.198 56.483 56.287 -0.003 0.000 0.936 66 K CB -0.605 31.909 32.500 0.023 0.000 1.049 66 K HN 0.423 nan 8.250 nan 0.000 0.471 67 L N 4.928 126.074 121.223 -0.128 0.000 2.312 67 L HA 0.323 4.670 4.340 0.013 0.000 0.281 67 L C -1.814 174.975 176.870 -0.135 0.000 1.070 67 L CA -2.151 52.540 54.840 -0.248 0.000 0.805 67 L CB 0.663 42.463 42.059 -0.433 0.000 1.174 67 L HN 0.263 nan 8.230 nan 0.000 0.434 68 P HA 0.158 nan 4.420 nan 0.000 0.271 68 P C -0.309 176.957 177.300 -0.057 0.000 1.216 68 P CA -0.139 62.952 63.100 -0.015 0.000 0.771 68 P CB 0.513 32.252 31.700 0.066 0.000 0.864 69 M N 2.085 121.659 119.600 -0.042 0.000 2.260 69 M HA 0.109 4.597 4.480 0.013 0.000 0.348 69 M C 1.459 177.737 176.300 -0.036 0.000 1.342 69 M CA 1.343 56.613 55.300 -0.050 0.000 1.040 69 M CB -0.372 32.206 32.600 -0.037 0.000 1.810 69 M HN 0.837 nan 8.290 nan 0.000 0.453 70 G N 1.926 110.698 108.800 -0.047 0.000 2.176 70 G HA2 -0.212 3.756 3.960 0.013 0.000 0.253 70 G HA3 -0.212 3.756 3.960 0.013 0.000 0.253 70 G C 0.252 175.146 174.900 -0.010 0.000 0.979 70 G CA 0.055 45.141 45.100 -0.024 0.000 0.641 70 G HN 1.077 nan 8.290 nan 0.000 0.530 71 A N 0.188 122.985 122.820 -0.038 0.000 2.520 71 A HA 0.544 4.872 4.320 0.013 0.000 0.235 71 A C 0.830 178.423 177.584 0.014 0.000 1.065 71 A CA 0.397 52.429 52.037 -0.007 0.000 0.764 71 A CB 0.161 19.055 19.000 -0.177 0.000 1.002 71 A HN 0.970 nan 8.150 nan 0.000 0.502 72 L N 3.468 124.779 121.223 0.146 0.000 2.358 72 L HA 0.214 4.561 4.340 0.013 0.000 0.274 72 L C -0.654 176.383 176.870 0.279 0.000 1.136 72 L CA -0.492 54.449 54.840 0.169 0.000 0.970 72 L CB 0.155 42.317 42.059 0.173 0.000 1.314 72 L HN 0.403 nan 8.230 nan 0.000 0.427 73 V N 4.251 124.255 119.914 0.150 0.000 2.389 73 V HA 0.202 4.330 4.120 0.013 0.000 0.264 73 V C -2.011 174.229 176.094 0.243 0.000 1.049 73 V CA -1.735 60.682 62.300 0.194 0.000 0.932 73 V CB 0.819 32.596 31.823 -0.076 0.000 1.011 73 V HN 0.495 nan 8.190 nan 0.000 0.475 74 P HA 0.204 nan 4.420 nan 0.000 0.265 74 P C -0.335 177.089 177.300 0.207 0.000 1.222 74 P CA 0.469 63.707 63.100 0.231 0.000 0.767 74 P CB 0.280 32.108 31.700 0.212 0.000 0.801 75 T N 2.491 117.179 114.554 0.222 0.000 2.928 75 T HA 0.598 4.956 4.350 0.013 0.000 0.296 75 T C -0.522 174.336 174.700 0.263 0.000 1.000 75 T CA -0.489 61.764 62.100 0.255 0.000 0.989 75 T CB 1.591 70.658 68.868 0.332 0.000 1.005 75 T HN 0.204 nan 8.240 nan 0.000 0.442 76 A N 3.566 126.492 122.820 0.178 0.000 2.276 76 A HA 0.772 5.100 4.320 0.013 0.000 0.300 76 A C -0.807 176.873 177.584 0.160 0.000 1.235 76 A CA -0.453 51.641 52.037 0.094 0.000 0.867 76 A CB -0.229 18.806 19.000 0.059 0.000 1.137 76 A HN 0.879 nan 8.150 nan 0.000 0.527 77 Y N -0.060 120.279 120.300 0.065 0.000 2.625 77 Y HA 0.811 5.370 4.550 0.014 0.000 0.338 77 Y C -0.067 175.881 175.900 0.080 0.000 1.123 77 Y CA -1.001 57.099 58.100 -0.001 0.000 1.046 77 Y CB 0.917 39.408 38.460 0.052 0.000 1.299 77 Y HN 0.828 nan 8.280 nan 0.000 0.464 78 G N 0.786 109.736 108.800 0.249 0.000 2.571 78 G HA2 0.618 4.585 3.960 0.013 0.000 0.304 78 G HA3 0.618 4.585 3.960 0.013 0.000 0.304 78 G C -2.245 172.891 174.900 0.393 0.000 1.314 78 G CA -0.983 44.250 45.100 0.221 0.000 0.975 78 G HN 1.179 nan 8.290 nan 0.000 0.485 79 Y N -0.300 120.154 120.300 0.256 0.000 2.638 79 Y HA 0.819 5.374 4.550 0.008 0.000 0.335 79 Y C -1.574 174.427 175.900 0.169 0.000 1.155 79 Y CA -1.658 56.628 58.100 0.309 0.000 1.046 79 Y CB 1.871 40.707 38.460 0.626 0.000 1.303 79 Y HN 0.693 nan 8.280 nan 0.000 0.460 80 I N 3.138 123.794 120.570 0.144 0.000 2.722 80 I HA 0.611 4.789 4.170 0.013 0.000 0.292 80 I C -2.000 174.201 176.117 0.140 0.000 1.267 80 I CA -0.949 60.348 61.300 -0.006 0.000 1.036 80 I CB 1.801 39.768 38.000 -0.055 0.000 1.281 80 I HN 0.758 nan 8.210 nan 0.000 0.423 81 I N 5.863 126.501 120.570 0.113 0.000 2.509 81 I HA 0.500 4.678 4.170 0.013 0.000 0.293 81 I C -0.526 175.633 176.117 0.071 0.000 1.020 81 I CA -0.506 60.869 61.300 0.125 0.000 1.088 81 I CB 2.110 40.211 38.000 0.168 0.000 1.267 81 I HN 0.501 nan 8.210 nan 0.000 0.430 82 S N 2.828 118.570 115.700 0.071 0.000 2.546 82 S HA 0.397 4.875 4.470 0.013 0.000 0.274 82 S C -0.657 173.980 174.600 0.061 0.000 1.121 82 S CA -0.670 57.565 58.200 0.059 0.000 0.887 82 S CB 1.469 64.706 63.200 0.061 0.000 1.094 82 S HN 0.737 nan 8.310 nan 0.000 0.474 83 D N 2.209 122.637 120.400 0.047 0.000 2.440 83 D HA 0.145 4.793 4.640 0.013 0.000 0.216 83 D C -0.077 176.246 176.300 0.038 0.000 1.150 83 D CA -0.054 53.972 54.000 0.043 0.000 0.832 83 D CB -0.014 40.805 40.800 0.033 0.000 0.992 83 D HN 0.238 nan 8.370 nan 0.000 0.502 84 V N 1.958 121.895 119.914 0.039 0.000 2.372 84 V HA 0.279 4.407 4.120 0.013 0.000 0.261 84 V C -2.173 173.941 176.094 0.033 0.000 1.055 84 V CA -1.510 60.809 62.300 0.031 0.000 0.930 84 V CB 0.827 32.666 31.823 0.027 0.000 1.031 84 V HN -0.061 nan 8.190 nan 0.000 0.479 85 P HA 0.184 nan 4.420 nan 0.000 0.265 85 P C 1.109 178.418 177.300 0.015 0.000 1.193 85 P CA 1.368 64.482 63.100 0.023 0.000 0.765 85 P CB 0.680 32.390 31.700 0.017 0.000 0.823 86 G N 1.750 110.555 108.800 0.008 0.000 2.234 86 G HA2 -0.305 3.663 3.960 0.013 0.000 0.260 86 G HA3 -0.305 3.663 3.960 0.013 0.000 0.260 86 G C 0.264 175.166 174.900 0.004 0.000 0.987 86 G CA 0.062 45.161 45.100 -0.001 0.000 0.625 86 G HN 0.628 nan 8.290 nan 0.000 0.532 87 E N 1.349 121.559 120.200 0.017 0.000 2.324 87 E HA 0.447 4.805 4.350 0.013 0.000 0.271 87 E C -0.171 176.447 176.600 0.031 0.000 1.028 87 E CA 0.046 56.461 56.400 0.025 0.000 0.890 87 E CB 0.315 30.035 29.700 0.033 0.000 1.004 87 E HN 0.128 nan 8.360 nan 0.000 0.431 88 T N 6.122 120.692 114.554 0.026 0.000 2.743 88 T HA 0.361 4.718 4.350 0.013 0.000 0.293 88 T C 0.089 174.821 174.700 0.054 0.000 0.945 88 T CA -0.451 61.667 62.100 0.031 0.000 1.030 88 T CB 0.005 68.884 68.868 0.019 0.000 0.912 88 T HN 0.431 nan 8.240 nan 0.000 0.483 89 I N -0.033 120.588 120.570 0.085 0.000 2.693 89 I HA 0.882 5.060 4.170 0.013 0.000 0.303 89 I C -0.380 175.793 176.117 0.092 0.000 1.025 89 I CA -0.738 60.610 61.300 0.081 0.000 1.086 89 I CB 2.307 40.361 38.000 0.090 0.000 1.268 89 I HN 0.379 nan 8.210 nan 0.000 0.440 90 S N 2.480 118.219 115.700 0.064 0.000 2.595 90 S HA 0.921 5.398 4.470 0.013 0.000 0.281 90 S C -0.864 173.760 174.600 0.041 0.000 1.117 90 S CA -0.687 57.556 58.200 0.072 0.000 0.873 90 S CB 2.008 65.261 63.200 0.088 0.000 1.108 90 S HN 1.018 nan 8.310 nan 0.000 0.477 91 A N 0.806 123.661 122.820 0.057 0.000 2.449 91 A HA 0.955 5.283 4.320 0.013 0.000 0.302 91 A C -1.008 176.605 177.584 0.048 0.000 1.048 91 A CA -0.617 51.441 52.037 0.033 0.000 0.708 91 A CB 1.477 20.503 19.000 0.044 0.000 1.274 91 A HN 1.289 nan 8.150 nan 0.000 0.410 92 A N 1.683 124.542 122.820 0.066 0.000 2.549 92 A HA 0.796 5.124 4.320 0.013 0.000 0.297 92 A C -1.353 176.260 177.584 0.048 0.000 1.061 92 A CA -0.360 51.717 52.037 0.066 0.000 0.690 92 A CB 1.129 20.199 19.000 0.116 0.000 1.287 92 A HN 0.752 nan 8.150 nan 0.000 0.402 93 I N 1.728 122.308 120.570 0.016 0.000 2.545 93 I HA 0.569 4.746 4.170 0.013 0.000 0.292 93 I C 0.065 176.189 176.117 0.013 0.000 1.040 93 I CA -0.159 61.147 61.300 0.010 0.000 1.068 93 I CB 2.139 40.126 38.000 -0.022 0.000 1.251 93 I HN 0.878 nan 8.210 nan 0.000 0.424 94 S N 5.058 120.769 115.700 0.018 0.000 2.570 94 S HA 0.825 5.303 4.470 0.013 0.000 0.286 94 S C -1.046 173.562 174.600 0.015 0.000 1.099 94 S CA -0.660 57.544 58.200 0.008 0.000 0.913 94 S CB 2.451 65.651 63.200 -0.000 0.000 1.085 94 S HN 0.231 nan 8.310 nan 0.000 0.480 95 V N 1.707 121.623 119.914 0.004 0.000 2.419 95 V HA 0.700 4.827 4.120 0.013 0.000 0.287 95 V C 0.213 176.296 176.094 -0.018 0.000 1.017 95 V CA -0.629 61.682 62.300 0.018 0.000 0.844 95 V CB 1.000 32.836 31.823 0.022 0.000 1.011 95 V HN 1.211 nan 8.190 nan 0.000 0.429 96 A N 6.847 129.655 122.820 -0.019 0.000 2.354 96 A HA 0.747 5.075 4.320 0.013 0.000 0.281 96 A C -0.271 177.211 177.584 -0.170 0.000 1.174 96 A CA -0.099 51.812 52.037 -0.209 0.000 0.828 96 A CB -0.039 18.778 19.000 -0.304 0.000 1.099 96 A HN 0.784 nan 8.150 nan 0.000 0.516 97 I N 5.385 125.819 120.570 -0.228 0.000 2.359 97 I HA 0.334 4.511 4.170 0.013 0.000 0.294 97 I C -1.990 174.092 176.117 -0.057 0.000 0.987 97 I CA -2.202 59.066 61.300 -0.053 0.000 1.225 97 I CB 2.175 40.156 38.000 -0.033 0.000 1.366 97 I HN 0.493 nan 8.210 nan 0.000 0.466 98 P HA 0.219 nan 4.420 nan 0.000 0.281 98 P C -0.409 176.968 177.300 0.129 0.000 1.249 98 P CA -0.562 62.748 63.100 0.349 0.000 0.810 98 P CB 1.641 33.556 31.700 0.358 0.000 1.008 99 K N 0.021 120.491 120.400 0.117 0.000 2.116 99 K HA -0.041 4.287 4.320 0.013 0.000 0.203 99 K C 0.733 177.340 176.600 0.011 0.000 1.052 99 K CA 0.887 57.202 56.287 0.047 0.000 0.952 99 K CB -0.107 32.423 32.500 0.049 0.000 0.729 99 K HN 0.499 nan 8.250 nan 0.000 0.446 100 D N 1.533 121.923 120.400 -0.016 0.000 2.352 100 D HA -0.001 4.646 4.640 0.013 0.000 0.245 100 D C 0.462 176.706 176.300 -0.093 0.000 1.224 100 D CA 0.114 54.064 54.000 -0.083 0.000 0.879 100 D CB 0.845 41.544 40.800 -0.169 0.000 1.057 100 D HN -0.176 nan 8.370 nan 0.000 0.491 101 K N 1.607 121.970 120.400 -0.061 0.000 2.515 101 K HA -0.065 4.263 4.320 0.013 0.000 0.196 101 K C 1.580 178.137 176.600 -0.071 0.000 1.038 101 K CA 0.324 56.581 56.287 -0.048 0.000 0.967 101 K CB -0.210 32.273 32.500 -0.028 0.000 0.780 101 K HN 0.431 nan 8.250 nan 0.000 0.483 102 S N -0.415 115.220 115.700 -0.108 0.000 2.558 102 S HA 0.098 4.576 4.470 0.013 0.000 0.217 102 S C 0.968 175.462 174.600 -0.176 0.000 0.975 102 S CA -0.278 57.854 58.200 -0.114 0.000 0.912 102 S CB -0.153 62.983 63.200 -0.107 0.000 0.776 102 S HN 0.068 nan 8.310 nan 0.000 0.526 103 L N 1.631 122.692 121.223 -0.270 0.000 2.400 103 L HA 0.517 4.864 4.340 0.013 0.000 0.264 103 L C 0.833 177.582 176.870 -0.201 0.000 1.061 103 L CA -1.359 53.208 54.840 -0.456 0.000 0.799 103 L CB 0.947 42.399 42.059 -1.011 0.000 1.240 103 L HN 0.390 nan 8.230 nan 0.000 0.461 104 C N -0.919 118.324 119.300 -0.094 0.000 2.362 104 C HA 0.821 5.289 4.460 0.013 0.000 0.363 104 C C 0.669 175.843 174.990 0.307 0.000 1.220 104 C CA -0.691 58.405 59.018 0.130 0.000 2.379 104 C CB 0.391 28.241 27.740 0.184 0.000 2.351 104 C HN 0.825 nan 8.230 nan 0.000 0.582 105 G N 0.487 109.448 108.800 0.269 0.000 2.451 105 G HA2 0.592 4.560 3.960 0.013 0.000 0.303 105 G HA3 0.592 4.560 3.960 0.013 0.000 0.303 105 G C -0.997 174.104 174.900 0.335 0.000 1.166 105 G CA -0.852 44.458 45.100 0.350 0.000 0.884 105 G HN 0.891 nan 8.290 nan 0.000 0.514 106 L N 1.153 122.621 121.223 0.409 0.000 2.307 106 L HA 0.482 4.829 4.340 0.013 0.000 0.284 106 L C -0.349 176.616 176.870 0.159 0.000 1.023 106 L CA -0.611 54.390 54.840 0.268 0.000 0.810 106 L CB 1.779 44.033 42.059 0.326 0.000 1.231 106 L HN 0.283 nan 8.230 nan 0.000 0.423 107 I N 3.932 124.565 120.570 0.105 0.000 2.354 107 I HA 0.400 4.578 4.170 0.013 0.000 0.292 107 I C -0.164 175.986 176.117 0.055 0.000 0.989 107 I CA -0.238 61.104 61.300 0.070 0.000 1.188 107 I CB 1.620 39.656 38.000 0.060 0.000 1.342 107 I HN 0.453 nan 8.210 nan 0.000 0.457 108 M N 5.299 124.928 119.600 0.048 0.000 2.598 108 M HA 0.454 4.941 4.480 0.013 0.000 0.317 108 M C -0.641 175.689 176.300 0.049 0.000 1.179 108 M CA -0.702 54.625 55.300 0.046 0.000 0.936 108 M CB 2.074 34.701 32.600 0.044 0.000 1.713 108 M HN 0.552 nan 8.290 nan 0.000 0.460 109 E N 1.171 121.407 120.200 0.060 0.000 2.343 109 E HA 0.704 5.061 4.350 0.013 0.000 0.270 109 E C -1.871 174.813 176.600 0.139 0.000 0.895 109 E CA -0.748 55.693 56.400 0.068 0.000 0.767 109 E CB 2.497 32.214 29.700 0.029 0.000 1.248 109 E HN 0.494 nan 8.360 nan 0.000 0.440 110 Y N 0.783 121.076 120.300 -0.012 0.000 2.519 110 Y HA 0.416 4.974 4.550 0.013 0.000 0.336 110 Y C -1.789 174.107 175.900 -0.006 0.000 1.089 110 Y CA -0.658 57.434 58.100 -0.012 0.000 1.025 110 Y CB 1.816 40.270 38.460 -0.010 0.000 1.318 110 Y HN 0.780 nan 8.280 nan 0.000 0.452 111 E N 3.808 123.479 120.200 -0.881 0.000 2.356 111 E HA 0.792 5.150 4.350 0.013 0.000 0.275 111 E C -1.279 174.848 176.600 -0.789 0.000 0.904 111 E CA -0.891 55.157 56.400 -0.587 0.000 0.757 111 E CB 2.329 31.851 29.700 -0.297 0.000 1.232 111 E HN 1.022 nan 8.360 nan 0.000 0.442 112 G N 1.038 109.609 108.800 -0.382 0.000 2.356 112 G HA2 0.285 4.252 3.960 0.013 0.000 0.294 112 G HA3 0.285 4.252 3.960 0.013 0.000 0.294 112 G C -1.478 173.393 174.900 -0.049 0.000 1.423 112 G CA -1.040 43.931 45.100 -0.216 0.000 0.806 112 G HN 0.298 nan 8.290 nan 0.000 0.527 113 K N 0.511 120.906 120.400 -0.009 0.000 2.155 113 K HA 0.463 4.791 4.320 0.013 0.000 0.240 113 K C 0.043 176.671 176.600 0.046 0.000 1.193 113 K CA -0.173 56.126 56.287 0.021 0.000 1.104 113 K CB -0.412 32.098 32.500 0.017 0.000 1.558 113 K HN 0.753 nan 8.250 nan 0.000 0.313 114 C N -1.801 117.537 119.300 0.062 0.000 3.336 114 C HA 0.611 5.078 4.460 0.013 0.000 0.339 114 C C 0.325 175.358 174.990 0.071 0.000 1.468 114 C CA -1.245 57.819 59.018 0.077 0.000 1.287 114 C CB 1.051 28.866 27.740 0.125 0.000 1.682 114 C HN 0.599 nan 8.230 nan 0.000 0.451 115 S N 0.455 116.192 115.700 0.062 0.000 2.614 115 S HA 0.261 4.738 4.470 0.013 0.000 0.265 115 S C 0.910 175.548 174.600 0.063 0.000 1.303 115 S CA 0.250 58.480 58.200 0.051 0.000 1.000 115 S CB 0.839 64.060 63.200 0.034 0.000 0.935 115 S HN 1.140 nan 8.310 nan 0.000 0.551 116 K N 1.251 121.683 120.400 0.052 0.000 2.063 116 K HA -0.167 4.161 4.320 0.013 0.000 0.208 116 K C 1.908 178.535 176.600 0.046 0.000 1.048 116 K CA 1.595 57.914 56.287 0.054 0.000 0.928 116 K CB -0.323 32.202 32.500 0.042 0.000 0.713 116 K HN 0.687 nan 8.250 nan 0.000 0.442 117 K N 0.569 120.988 120.400 0.032 0.000 2.032 117 K HA -0.201 4.126 4.320 0.013 0.000 0.209 117 K C 2.238 178.846 176.600 0.014 0.000 1.048 117 K CA 1.815 58.113 56.287 0.018 0.000 0.927 117 K CB -0.122 32.385 32.500 0.011 0.000 0.712 117 K HN 0.326 nan 8.250 nan 0.000 0.441 118 E N 0.746 120.961 120.200 0.024 0.000 2.047 118 E HA -0.189 4.168 4.350 0.013 0.000 0.191 118 E C 2.037 178.640 176.600 0.005 0.000 0.987 118 E CA 0.994 57.400 56.400 0.011 0.000 0.799 118 E CB -0.042 29.678 29.700 0.033 0.000 0.752 118 E HN 0.313 nan 8.360 nan 0.000 0.449 119 A N 1.230 124.107 122.820 0.094 0.000 1.883 119 A HA -0.277 4.051 4.320 0.013 0.000 0.217 119 A C 2.058 179.687 177.584 0.075 0.000 1.186 119 A CA 1.941 54.096 52.037 0.196 0.000 0.624 119 A CB -0.686 18.466 19.000 0.253 0.000 0.822 119 A HN 0.451 nan 8.150 nan 0.000 0.444 120 E N -0.251 119.975 120.200 0.044 0.000 2.077 120 E HA -0.231 4.126 4.350 0.013 0.000 0.193 120 E C 2.095 178.678 176.600 -0.027 0.000 0.989 120 E CA 1.525 57.933 56.400 0.014 0.000 0.800 120 E CB -0.140 29.568 29.700 0.013 0.000 0.746 120 E HN 0.630 nan 8.360 nan 0.000 0.452 121 K N -0.310 120.064 120.400 -0.043 0.000 2.057 121 K HA -0.138 4.190 4.320 0.013 0.000 0.207 121 K C 1.974 178.506 176.600 -0.114 0.000 1.049 121 K CA 1.892 58.140 56.287 -0.065 0.000 0.931 121 K CB -0.128 32.337 32.500 -0.057 0.000 0.714 121 K HN 0.103 nan 8.250 nan 0.000 0.440 122 T N 0.741 115.178 114.554 -0.196 0.000 2.708 122 T HA -0.129 4.228 4.350 0.013 0.000 0.266 122 T C 1.811 176.351 174.700 -0.266 0.000 1.037 122 T CA 1.306 63.201 62.100 -0.342 0.000 1.146 122 T CB -0.288 68.109 68.868 -0.785 0.000 0.865 122 T HN 0.092 nan 8.240 nan 0.000 0.435 123 V N 1.480 121.288 119.914 -0.178 0.000 2.490 123 V HA -0.152 3.975 4.120 0.013 0.000 0.250 123 V C 2.548 178.618 176.094 -0.040 0.000 1.061 123 V CA 1.643 63.913 62.300 -0.049 0.000 1.064 123 V CB -0.424 31.429 31.823 0.050 0.000 0.670 123 V HN 0.381 nan 8.190 nan 0.000 0.461 124 R N -0.394 120.076 120.500 -0.051 0.000 2.092 124 R HA -0.157 4.190 4.340 0.013 0.000 0.231 124 R C 2.268 178.538 176.300 -0.050 0.000 1.119 124 R CA 1.565 57.638 56.100 -0.045 0.000 0.970 124 R CB -0.286 29.987 30.300 -0.044 0.000 0.864 124 R HN 0.492 nan 8.270 nan 0.000 0.440 125 E N 1.026 121.187 120.200 -0.065 0.000 2.106 125 E HA -0.133 4.225 4.350 0.013 0.000 0.192 125 E C 1.824 178.397 176.600 -0.044 0.000 0.984 125 E CA 1.419 57.784 56.400 -0.058 0.000 0.806 125 E CB -0.026 29.628 29.700 -0.077 0.000 0.750 125 E HN 0.208 nan 8.360 nan 0.000 0.458 126 M N -0.417 119.153 119.600 -0.050 0.000 2.159 126 M HA -0.100 4.388 4.480 0.013 0.000 0.263 126 M C 2.267 178.572 176.300 0.007 0.000 1.063 126 M CA 1.563 56.849 55.300 -0.024 0.000 1.110 126 M CB -0.225 32.364 32.600 -0.018 0.000 1.374 126 M HN 0.226 nan 8.290 nan 0.000 0.411 127 A N 0.497 123.322 122.820 0.008 0.000 1.902 127 A HA -0.204 4.124 4.320 0.013 0.000 0.217 127 A C 2.147 179.763 177.584 0.054 0.000 1.181 127 A CA 1.967 54.025 52.037 0.035 0.000 0.623 127 A CB -0.660 18.337 19.000 -0.005 0.000 0.818 127 A HN 0.459 nan 8.150 nan 0.000 0.443 128 K N -0.182 120.221 120.400 0.005 0.000 2.032 128 K HA -0.133 4.195 4.320 0.013 0.000 0.209 128 K C 1.837 178.479 176.600 0.069 0.000 1.048 128 K CA 1.809 58.106 56.287 0.016 0.000 0.927 128 K CB -0.367 32.125 32.500 -0.013 0.000 0.712 128 K HN 0.482 nan 8.250 nan 0.000 0.441 129 I N 0.810 121.400 120.570 0.034 0.000 2.208 129 I HA -0.216 3.962 4.170 0.013 0.000 0.245 129 I C 2.466 178.597 176.117 0.024 0.000 1.097 129 I CA 1.432 62.744 61.300 0.021 0.000 1.363 129 I CB -0.612 37.386 38.000 -0.003 0.000 1.051 129 I HN 0.433 nan 8.210 nan 0.000 0.413 130 G N 0.321 109.148 108.800 0.046 0.000 2.422 130 G HA2 -0.254 3.714 3.960 0.013 0.000 0.218 130 G HA3 -0.254 3.714 3.960 0.013 0.000 0.218 130 G C 1.518 176.398 174.900 -0.034 0.000 1.146 130 G CA 0.481 45.584 45.100 0.006 0.000 0.769 130 G HN 0.219 nan 8.290 nan 0.000 0.547 131 F N 1.145 121.033 119.950 -0.103 0.000 2.259 131 F HA 0.109 4.643 4.527 0.012 0.000 0.298 131 F C 2.731 178.474 175.800 -0.094 0.000 1.088 131 F CA 1.206 59.154 58.000 -0.087 0.000 1.358 131 F CB -0.051 38.974 39.000 0.041 0.000 1.040 131 F HN 0.234 nan 8.300 nan 0.000 0.505 132 E N -0.474 119.780 120.200 0.091 0.000 2.106 132 E HA -0.220 4.138 4.350 0.013 0.000 0.192 132 E C 2.223 178.788 176.600 -0.057 0.000 0.984 132 E CA 1.319 57.736 56.400 0.029 0.000 0.806 132 E CB -0.236 29.483 29.700 0.031 0.000 0.750 132 E HN 0.400 nan 8.360 nan 0.000 0.458 133 M N 0.158 119.697 119.600 -0.102 0.000 2.213 133 M HA -0.142 4.346 4.480 0.013 0.000 0.263 133 M C 2.077 178.234 176.300 -0.239 0.000 1.062 133 M CA 1.447 56.661 55.300 -0.143 0.000 1.105 133 M CB -0.139 32.377 32.600 -0.139 0.000 1.385 133 M HN -0.030 nan 8.290 nan 0.000 0.417 134 R N -0.214 120.032 120.500 -0.422 0.000 2.240 134 R HA 0.094 4.442 4.340 0.013 0.000 0.203 134 R C 1.173 177.222 176.300 -0.419 0.000 1.011 134 R CA 0.622 56.297 56.100 -0.708 0.000 1.007 134 R CB 0.001 29.283 30.300 -1.696 0.000 0.911 134 R HN 0.563 nan 8.270 nan 0.000 0.468 135 G N 0.490 109.179 108.800 -0.185 0.000 2.176 135 G HA2 -0.203 3.765 3.960 0.013 0.000 0.252 135 G HA3 -0.203 3.765 3.960 0.013 0.000 0.252 135 G C -0.624 174.407 174.900 0.220 0.000 1.024 135 G CA -0.119 44.998 45.100 0.029 0.000 0.755 135 G HN 0.137 nan 8.290 nan 0.000 0.507 136 W N 0.417 121.679 121.300 -0.063 0.000 2.449 136 W HA 0.620 5.287 4.660 0.012 0.000 0.331 136 W C 0.474 177.107 176.519 0.190 0.000 1.119 136 W CA -1.778 55.540 57.345 -0.046 0.000 1.240 136 W CB 0.646 29.875 29.460 -0.385 0.000 1.251 136 W HN 0.015 nan 8.180 nan 0.000 0.576 137 E N 2.527 122.961 120.200 0.391 0.000 2.217 137 E HA 0.080 4.437 4.350 0.013 0.000 0.279 137 E C -0.527 176.308 176.600 0.391 0.000 1.068 137 E CA -0.675 55.905 56.400 0.301 0.000 0.882 137 E CB 1.077 30.872 29.700 0.158 0.000 1.039 137 E HN 0.255 nan 8.360 nan 0.000 0.418 138 L N 3.664 125.048 121.223 0.268 0.000 2.290 138 L HA 0.086 4.434 4.340 0.013 0.000 0.284 138 L C 0.906 177.746 176.870 -0.049 0.000 1.078 138 L CA 0.266 55.085 54.840 -0.035 0.000 0.815 138 L CB 0.915 42.857 42.059 -0.196 0.000 1.162 138 L HN 0.364 nan 8.230 nan 0.000 0.435 139 D N 3.878 124.228 120.400 -0.083 0.000 2.146 139 D HA 0.030 4.677 4.640 0.013 0.000 0.209 139 D C 0.354 176.608 176.300 -0.077 0.000 0.973 139 D CA 1.242 55.214 54.000 -0.048 0.000 0.860 139 D CB 0.406 41.191 40.800 -0.025 0.000 1.015 139 D HN 0.673 nan 8.370 nan 0.000 0.465 140 R N -1.553 118.873 120.500 -0.124 0.000 2.752 140 R HA 0.483 4.831 4.340 0.013 0.000 0.277 140 R C -1.561 174.653 176.300 -0.142 0.000 1.024 140 R CA -0.826 55.209 56.100 -0.108 0.000 0.866 140 R CB 0.292 30.554 30.300 -0.063 0.000 1.278 140 R HN -0.003 nan 8.270 nan 0.000 0.473 141 I N 1.128 121.635 120.570 -0.105 0.000 2.466 141 I HA 0.336 4.514 4.170 0.013 0.000 0.289 141 I C -0.560 175.524 176.117 -0.055 0.000 1.026 141 I CA -0.940 60.302 61.300 -0.095 0.000 1.078 141 I CB 2.218 40.161 38.000 -0.095 0.000 1.249 141 I HN 0.461 nan 8.210 nan 0.000 0.429 142 E N 5.025 125.201 120.200 -0.041 0.000 2.179 142 E HA 0.598 4.956 4.350 0.013 0.000 0.275 142 E C -0.890 175.700 176.600 -0.016 0.000 0.945 142 E CA -0.327 56.059 56.400 -0.023 0.000 0.792 142 E CB 2.394 32.086 29.700 -0.014 0.000 1.125 142 E HN 0.690 nan 8.360 nan 0.000 0.397 143 S N 2.161 117.854 115.700 -0.012 0.000 2.607 143 S HA 0.768 5.246 4.470 0.013 0.000 0.273 143 S C -0.575 174.023 174.600 -0.003 0.000 1.148 143 S CA -0.889 57.307 58.200 -0.007 0.000 0.833 143 S CB 1.760 64.955 63.200 -0.008 0.000 1.130 143 S HN 0.509 nan 8.310 nan 0.000 0.470 144 I N 0.050 120.619 120.570 -0.001 0.000 2.913 144 I HA 0.805 4.983 4.170 0.013 0.000 0.302 144 I C -1.470 174.651 176.117 0.006 0.000 1.246 144 I CA -0.737 60.564 61.300 0.001 0.000 1.010 144 I CB 1.959 39.955 38.000 -0.006 0.000 1.259 144 I HN 1.244 nan 8.210 nan 0.000 0.434 145 A N 5.210 128.038 122.820 0.014 0.000 2.606 145 A HA 0.835 5.163 4.320 0.013 0.000 0.293 145 A C -2.068 175.536 177.584 0.034 0.000 1.082 145 A CA -0.532 51.521 52.037 0.028 0.000 0.685 145 A CB 2.022 21.046 19.000 0.040 0.000 1.284 145 A HN 0.716 nan 8.150 nan 0.000 0.408 146 V N 0.718 120.660 119.914 0.048 0.000 3.012 146 V HA 0.725 4.853 4.120 0.013 0.000 0.307 146 V C -1.268 174.874 176.094 0.080 0.000 1.166 146 V CA -0.236 62.101 62.300 0.061 0.000 0.974 146 V CB 2.066 33.930 31.823 0.068 0.000 1.040 146 V HN 1.248 nan 8.190 nan 0.000 0.428 147 E N 4.015 124.267 120.200 0.086 0.000 2.277 147 E HA 0.713 5.071 4.350 0.013 0.000 0.266 147 E C -1.531 175.154 176.600 0.141 0.000 0.901 147 E CA -0.869 55.590 56.400 0.098 0.000 0.782 147 E CB 2.522 32.260 29.700 0.064 0.000 1.228 147 E HN 0.820 nan 8.360 nan 0.000 0.424 148 H N 0.043 119.135 119.070 0.037 0.000 2.856 148 H HA 0.347 4.911 4.556 0.014 0.000 0.355 148 H C -1.509 173.837 175.328 0.030 0.000 1.079 148 H CA -0.497 55.571 56.048 0.034 0.000 1.240 148 H CB 2.312 32.100 29.762 0.043 0.000 1.701 148 H HN 0.507 nan 8.280 nan 0.000 0.527 149 T N 5.219 119.508 114.554 -0.441 0.000 2.781 149 T HA 0.217 4.574 4.350 0.013 0.000 0.305 149 T C -0.255 174.267 174.700 -0.296 0.000 1.001 149 T CA -0.626 61.330 62.100 -0.239 0.000 0.950 149 T CB 0.351 69.118 68.868 -0.168 0.000 0.955 149 T HN 0.367 nan 8.240 nan 0.000 0.471 150 V N 4.802 124.708 119.914 -0.014 0.000 2.557 150 V HA -0.005 4.122 4.120 0.013 0.000 0.301 150 V C 1.403 177.519 176.094 0.037 0.000 1.026 150 V CA 0.601 62.965 62.300 0.107 0.000 1.137 150 V CB 0.217 32.120 31.823 0.132 0.000 0.917 150 V HN 0.907 nan 8.190 nan 0.000 0.484 151 E N 3.529 123.767 120.200 0.065 0.000 2.079 151 E HA -0.024 4.333 4.350 0.013 0.000 0.191 151 E C 1.702 178.328 176.600 0.043 0.000 0.961 151 E CA 0.666 57.087 56.400 0.035 0.000 0.823 151 E CB 0.422 30.145 29.700 0.037 0.000 0.789 151 E HN 0.682 nan 8.360 nan 0.000 0.459 152 K N -0.685 119.752 120.400 0.062 0.000 2.606 152 K HA 0.270 4.597 4.320 0.013 0.000 0.199 152 K C -0.460 176.174 176.600 0.056 0.000 1.403 152 K CA 0.008 56.324 56.287 0.048 0.000 1.011 152 K CB 1.133 33.655 32.500 0.038 0.000 1.623 152 K HN -0.025 nan 8.250 nan 0.000 0.512 153 L N 1.403 122.667 121.223 0.069 0.000 2.596 153 L HA 0.545 4.892 4.340 0.013 0.000 0.265 153 L C -1.336 175.573 176.870 0.065 0.000 0.962 153 L CA -0.658 54.219 54.840 0.062 0.000 0.891 153 L CB 1.904 43.987 42.059 0.040 0.000 1.248 153 L HN 0.320 nan 8.230 nan 0.000 0.410 154 G N 2.005 110.847 108.800 0.071 0.000 2.658 154 G HA2 0.641 4.608 3.960 0.013 0.000 0.292 154 G HA3 0.641 4.608 3.960 0.013 0.000 0.292 154 G C -1.975 172.876 174.900 -0.080 0.000 1.320 154 G CA -0.583 44.484 45.100 -0.054 0.000 0.933 154 G HN 0.632 nan 8.290 nan 0.000 0.476 155 C N 0.366 119.525 119.300 -0.236 0.000 2.535 155 C HA 0.862 5.330 4.460 0.013 0.000 0.319 155 C C 0.152 175.102 174.990 -0.067 0.000 1.171 155 C CA -0.052 58.942 59.018 -0.041 0.000 1.394 155 C CB 0.258 28.032 27.740 0.057 0.000 1.990 155 C HN 1.204 nan 8.230 nan 0.000 0.466 156 A N 4.753 127.629 122.820 0.094 0.000 2.317 156 A HA 0.877 5.204 4.320 0.013 0.000 0.327 156 A C -1.167 176.573 177.584 0.259 0.000 1.178 156 A CA -0.355 51.763 52.037 0.135 0.000 0.817 156 A CB 0.745 19.825 19.000 0.133 0.000 1.189 156 A HN 1.318 nan 8.150 nan 0.000 0.489 157 F N 1.918 121.889 119.950 0.035 0.000 2.581 157 F HA 0.706 5.239 4.527 0.009 0.000 0.311 157 F C -0.358 175.463 175.800 0.035 0.000 1.113 157 F CA -0.268 57.761 58.000 0.049 0.000 0.935 157 F CB 1.777 40.706 39.000 -0.118 0.000 1.232 157 F HN 0.855 nan 8.300 nan 0.000 0.445 158 A N 4.049 126.468 122.820 -0.669 0.000 2.449 158 A HA 1.005 5.333 4.320 0.013 0.000 0.302 158 A C -1.667 175.479 177.584 -0.730 0.000 1.048 158 A CA -0.081 51.639 52.037 -0.528 0.000 0.708 158 A CB 1.388 20.280 19.000 -0.180 0.000 1.274 158 A HN 1.750 nan 8.150 nan 0.000 0.410 159 A N 0.316 122.848 122.820 -0.480 0.000 2.609 159 A HA 0.914 5.242 4.320 0.013 0.000 0.291 159 A C -0.617 176.931 177.584 -0.060 0.000 1.096 159 A CA -0.001 51.887 52.037 -0.247 0.000 0.684 159 A CB 1.259 20.118 19.000 -0.235 0.000 1.282 159 A HN 2.470 nan 8.150 nan 0.000 0.412 160 A N 0.611 123.444 122.820 0.022 0.000 2.431 160 A HA 0.714 5.041 4.320 0.013 0.000 0.318 160 A C 0.107 177.738 177.584 0.079 0.000 1.330 160 A CA 0.241 52.303 52.037 0.041 0.000 0.804 160 A CB 0.058 19.083 19.000 0.041 0.000 1.135 160 A HN 2.260 nan 8.150 nan 0.000 0.483 161 A N 2.623 125.488 122.820 0.075 0.000 2.354 161 A HA 0.610 4.938 4.320 0.013 0.000 0.281 161 A C -0.427 177.223 177.584 0.109 0.000 1.174 161 A CA -0.185 51.910 52.037 0.096 0.000 0.828 161 A CB -0.107 18.926 19.000 0.056 0.000 1.099 161 A HN 0.710 nan 8.150 nan 0.000 0.516 162 L N 3.226 124.531 121.223 0.137 0.000 2.292 162 L HA 0.503 4.851 4.340 0.013 0.000 0.284 162 L C 0.142 177.153 176.870 0.234 0.000 1.065 162 L CA 0.280 55.182 54.840 0.103 0.000 0.806 162 L CB 0.583 42.666 42.059 0.039 0.000 1.175 162 L HN 0.888 nan 8.230 nan 0.000 0.431 163 W N 2.929 124.100 121.300 -0.214 0.000 3.307 163 W HA 0.424 5.088 4.660 0.007 0.000 0.376 163 W C -1.554 174.684 176.519 -0.470 0.000 1.113 163 W CA -0.749 56.469 57.345 -0.211 0.000 1.087 163 W CB 1.614 31.083 29.460 0.015 0.000 1.511 163 W HN 0.196 nan 8.180 nan 0.000 0.604 164 Y N 2.414 122.362 120.300 -0.587 0.000 2.361 164 Y HA 0.307 4.862 4.550 0.009 0.000 0.337 164 Y C 0.339 176.123 175.900 -0.194 0.000 0.965 164 Y CA -0.894 56.952 58.100 -0.424 0.000 1.091 164 Y CB 1.986 40.076 38.460 -0.617 0.000 1.182 164 Y HN 0.030 nan 8.280 nan 0.000 0.450 165 K N 0.000 120.427 120.400 0.045 0.000 2.780 165 K HA 0.000 4.328 4.320 0.013 0.000 0.191 165 K CA 0.000 56.330 56.287 0.072 0.000 0.838 165 K CB 0.000 32.532 32.500 0.053 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543