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 1rxc_1_E DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.605 174.600 0.009 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 5 D N 1.835 122.245 120.400 0.016 0.000 2.349 5 D HA 0.150 4.822 4.640 0.053 0.000 0.215 5 D C 0.954 177.276 176.300 0.038 0.000 1.016 5 D CA 1.092 55.107 54.000 0.024 0.000 0.870 5 D CB 0.354 41.167 40.800 0.022 0.000 0.917 5 D HN 0.587 nan 8.370 nan 0.000 0.524 6 V N -2.690 117.248 119.914 0.040 0.000 2.962 6 V HA 0.396 4.548 4.120 0.053 0.000 0.313 6 V C 0.664 176.802 176.094 0.073 0.000 1.099 6 V CA -1.132 61.208 62.300 0.067 0.000 0.971 6 V CB 1.852 33.708 31.823 0.054 0.000 1.028 6 V HN -0.086 nan 8.190 nan 0.000 0.430 7 F N 1.147 121.053 119.950 -0.074 0.000 2.206 7 F HA 0.013 4.559 4.527 0.033 0.000 0.298 7 F C 1.989 177.630 175.800 -0.264 0.000 1.090 7 F CA 2.228 60.112 58.000 -0.193 0.000 1.323 7 F CB 0.243 39.078 39.000 -0.275 0.000 1.028 7 F HN 0.835 nan 8.300 nan 0.000 0.492 8 H N -0.908 118.080 119.070 -0.137 0.000 2.439 8 H HA 0.185 4.764 4.556 0.038 0.000 0.299 8 H C 1.959 177.224 175.328 -0.106 0.000 1.033 8 H CA 1.025 56.961 56.048 -0.187 0.000 1.348 8 H CB 0.035 29.732 29.762 -0.108 0.000 1.449 8 H HN 0.148 nan 8.280 nan 0.000 0.544 9 L N -0.413 120.814 121.223 0.008 0.000 2.418 9 L HA 0.157 4.529 4.340 0.053 0.000 0.218 9 L C 1.000 177.976 176.870 0.177 0.000 1.125 9 L CA 0.588 55.466 54.840 0.063 0.000 0.835 9 L CB -0.114 41.931 42.059 -0.022 0.000 0.953 9 L HN 0.528 nan 8.230 nan 0.000 0.454 10 G N 1.435 110.258 108.800 0.039 0.000 2.272 10 G HA2 -0.268 3.724 3.960 0.053 0.000 0.280 10 G HA3 -0.268 3.724 3.960 0.053 0.000 0.280 10 G C -0.221 174.736 174.900 0.095 0.000 1.067 10 G CA 0.096 45.216 45.100 0.034 0.000 0.902 10 G HN 0.251 nan 8.290 nan 0.000 0.500 11 L N -0.144 121.110 121.223 0.052 0.000 2.354 11 L HA 0.830 5.202 4.340 0.053 0.000 0.264 11 L C 0.779 177.664 176.870 0.025 0.000 1.008 11 L CA -0.620 54.246 54.840 0.042 0.000 0.819 11 L CB 2.388 44.474 42.059 0.044 0.000 1.339 11 L HN 0.353 nan 8.230 nan 0.000 0.420 12 T N -3.275 111.290 114.554 0.019 0.000 2.952 12 T HA 0.354 4.736 4.350 0.053 0.000 0.286 12 T C 0.699 175.406 174.700 0.012 0.000 1.024 12 T CA -0.858 61.250 62.100 0.014 0.000 1.029 12 T CB 1.982 70.855 68.868 0.008 0.000 1.094 12 T HN 0.523 nan 8.240 nan 0.000 0.515 13 K N 0.298 120.704 120.400 0.011 0.000 2.103 13 K HA -0.113 4.239 4.320 0.053 0.000 0.207 13 K C 2.024 178.626 176.600 0.003 0.000 1.048 13 K CA 1.189 57.481 56.287 0.008 0.000 0.930 13 K CB -0.166 32.339 32.500 0.008 0.000 0.716 13 K HN 0.514 nan 8.250 nan 0.000 0.444 14 N N 1.134 119.835 118.700 0.002 0.000 2.331 14 N HA -0.120 4.652 4.740 0.053 0.000 0.180 14 N C 1.023 176.530 175.510 -0.005 0.000 1.019 14 N CA 0.938 53.986 53.050 -0.002 0.000 0.881 14 N CB -0.029 38.456 38.487 -0.003 0.000 0.972 14 N HN 0.184 nan 8.380 nan 0.000 0.435 15 D N 0.760 121.158 120.400 -0.004 0.000 2.149 15 D HA -0.106 4.566 4.640 0.053 0.000 0.198 15 D C 1.843 178.139 176.300 -0.006 0.000 0.990 15 D CA 0.598 54.593 54.000 -0.008 0.000 0.839 15 D CB -0.044 40.753 40.800 -0.004 0.000 0.948 15 D HN 0.161 nan 8.370 nan 0.000 0.460 16 L N 0.413 121.635 121.223 -0.002 0.000 2.217 16 L HA -0.009 4.363 4.340 0.053 0.000 0.211 16 L C 0.768 177.634 176.870 -0.007 0.000 1.107 16 L CA 0.741 55.579 54.840 -0.003 0.000 0.783 16 L CB -0.453 41.603 42.059 -0.004 0.000 0.919 16 L HN 0.060 nan 8.230 nan 0.000 0.442 17 Q N -0.507 119.289 119.800 -0.007 0.000 2.453 17 Q HA -0.283 4.089 4.340 0.053 0.000 0.294 17 Q C 1.096 177.091 176.000 -0.009 0.000 1.295 17 Q CA 0.397 56.195 55.803 -0.008 0.000 0.853 17 Q CB -2.321 26.413 28.738 -0.008 0.000 1.193 17 Q HN 0.630 nan 8.270 nan 0.000 0.461 18 G N -1.796 106.998 108.800 -0.010 0.000 2.176 18 G HA2 -0.253 3.739 3.960 0.053 0.000 0.253 18 G HA3 -0.253 3.739 3.960 0.053 0.000 0.253 18 G C 0.289 175.177 174.900 -0.021 0.000 0.979 18 G CA 0.178 45.271 45.100 -0.013 0.000 0.641 18 G HN 1.174 nan 8.290 nan 0.000 0.530 19 A N 0.518 123.323 122.820 -0.024 0.000 2.520 19 A HA 0.616 4.968 4.320 0.053 0.000 0.245 19 A C 1.443 178.992 177.584 -0.058 0.000 1.072 19 A CA 1.693 53.707 52.037 -0.038 0.000 0.761 19 A CB 0.249 19.228 19.000 -0.035 0.000 1.004 19 A HN 1.569 nan 8.150 nan 0.000 0.499 20 T N 0.306 114.815 114.554 -0.075 0.000 3.040 20 T HA 0.405 4.787 4.350 0.053 0.000 0.266 20 T C 0.067 174.663 174.700 -0.173 0.000 1.005 20 T CA 0.038 62.076 62.100 -0.103 0.000 0.906 20 T CB -0.457 68.370 68.868 -0.068 0.000 1.082 20 T HN 0.537 nan 8.240 nan 0.000 0.531 21 L N 1.493 122.615 121.223 -0.169 0.000 2.386 21 L HA 0.869 5.241 4.340 0.053 0.000 0.271 21 L C -1.439 175.302 176.870 -0.216 0.000 0.993 21 L CA -0.984 53.727 54.840 -0.215 0.000 0.819 21 L CB 1.883 43.864 42.059 -0.129 0.000 1.294 21 L HN 0.190 nan 8.230 nan 0.000 0.414 22 A N 5.724 128.360 122.820 -0.306 0.000 2.356 22 A HA 0.716 5.068 4.320 0.053 0.000 0.310 22 A C -0.990 176.551 177.584 -0.071 0.000 1.075 22 A CA -0.550 51.383 52.037 -0.174 0.000 0.746 22 A CB 1.082 19.969 19.000 -0.189 0.000 1.221 22 A HN 0.672 nan 8.150 nan 0.000 0.443 23 I N 2.404 122.970 120.570 -0.007 0.000 2.365 23 I HA 0.389 4.591 4.170 0.053 0.000 0.291 23 I C -0.190 175.966 176.117 0.065 0.000 1.004 23 I CA -0.650 60.666 61.300 0.027 0.000 1.311 23 I CB 1.804 39.808 38.000 0.007 0.000 1.401 23 I HN 0.452 nan 8.210 nan 0.000 0.491 24 V N 5.071 125.038 119.914 0.089 0.000 2.315 24 V HA 0.452 4.604 4.120 0.053 0.000 0.265 24 V C -2.536 173.600 176.094 0.071 0.000 1.019 24 V CA -1.911 60.455 62.300 0.110 0.000 0.824 24 V CB 0.258 32.182 31.823 0.170 0.000 1.072 24 V HN 0.467 nan 8.190 nan 0.000 0.448 25 P HA 0.271 nan 4.420 nan 0.000 0.274 25 P C 1.058 178.377 177.300 0.031 0.000 1.246 25 P CA 0.356 63.471 63.100 0.026 0.000 0.795 25 P CB 1.683 33.385 31.700 0.003 0.000 1.006 26 G N 0.070 108.878 108.800 0.013 0.000 2.430 26 G HA2 -0.082 3.910 3.960 0.053 0.000 0.216 26 G HA3 -0.082 3.910 3.960 0.053 0.000 0.216 26 G C 0.232 175.123 174.900 -0.014 0.000 1.146 26 G CA 0.432 45.534 45.100 0.004 0.000 0.793 26 G HN 0.506 nan 8.290 nan 0.000 0.537 27 D N 0.118 120.504 120.400 -0.022 0.000 2.317 27 D HA 0.301 4.973 4.640 0.053 0.000 0.234 27 D C -1.205 175.076 176.300 -0.033 0.000 1.112 27 D CA -2.581 51.396 54.000 -0.038 0.000 0.840 27 D CB 2.138 42.911 40.800 -0.045 0.000 1.078 27 D HN -0.061 nan 8.370 nan 0.000 0.486 28 P HA -0.133 nan 4.420 nan 0.000 0.216 28 P C 0.545 177.826 177.300 -0.031 0.000 1.150 28 P CA 1.006 64.097 63.100 -0.014 0.000 0.843 28 P CB 0.344 32.033 31.700 -0.018 0.000 0.787 29 D N -0.683 119.690 120.400 -0.045 0.000 2.310 29 D HA -0.145 4.527 4.640 0.053 0.000 0.212 29 D C 1.973 178.215 176.300 -0.096 0.000 0.965 29 D CA 0.731 54.694 54.000 -0.061 0.000 0.879 29 D CB -0.297 40.472 40.800 -0.051 0.000 0.921 29 D HN 0.258 nan 8.370 nan 0.000 0.510 30 R N 0.724 121.171 120.500 -0.089 0.000 2.275 30 R HA 0.016 4.388 4.340 0.053 0.000 0.199 30 R C 1.875 178.084 176.300 -0.152 0.000 0.989 30 R CA 0.137 56.174 56.100 -0.104 0.000 1.016 30 R CB 0.172 30.432 30.300 -0.067 0.000 0.918 30 R HN -0.078 nan 8.270 nan 0.000 0.473 31 V N 0.845 120.654 119.914 -0.174 0.000 2.358 31 V HA -0.220 3.932 4.120 0.053 0.000 0.246 31 V C 2.193 177.974 176.094 -0.523 0.000 1.047 31 V CA 2.191 64.351 62.300 -0.233 0.000 1.035 31 V CB -0.377 31.372 31.823 -0.124 0.000 0.658 31 V HN 0.473 nan 8.190 nan 0.000 0.452 32 E N 0.198 119.942 120.200 -0.760 0.000 2.072 32 E HA -0.266 4.116 4.350 0.053 0.000 0.191 32 E C 2.181 178.416 176.600 -0.610 0.000 0.985 32 E CA 1.181 56.877 56.400 -1.174 0.000 0.801 32 E CB -0.014 29.085 29.700 -1.002 0.000 0.750 32 E HN 0.394 nan 8.360 nan 0.000 0.452 33 K N 0.655 120.838 120.400 -0.362 0.000 2.034 33 K HA -0.158 4.194 4.320 0.053 0.000 0.214 33 K C 1.961 178.453 176.600 -0.181 0.000 1.051 33 K CA 1.766 57.924 56.287 -0.214 0.000 0.931 33 K CB -0.325 32.088 32.500 -0.146 0.000 0.715 33 K HN 0.258 nan 8.250 nan 0.000 0.446 34 I N -0.340 120.122 120.570 -0.181 0.000 2.286 34 I HA -0.213 3.989 4.170 0.053 0.000 0.245 34 I C 2.143 178.197 176.117 -0.104 0.000 1.104 34 I CA 1.032 62.262 61.300 -0.116 0.000 1.397 34 I CB -0.273 37.674 38.000 -0.088 0.000 1.072 34 I HN 0.139 nan 8.210 nan 0.000 0.417 35 A N 0.761 123.490 122.820 -0.150 0.000 1.972 35 A HA -0.139 4.213 4.320 0.053 0.000 0.219 35 A C 2.461 180.020 177.584 -0.041 0.000 1.169 35 A CA 1.727 53.728 52.037 -0.061 0.000 0.635 35 A CB -0.702 18.292 19.000 -0.009 0.000 0.810 35 A HN 0.429 nan 8.150 nan 0.000 0.446 36 A N -0.460 122.295 122.820 -0.109 0.000 2.121 36 A HA 0.113 4.465 4.320 0.053 0.000 0.218 36 A C 1.906 179.471 177.584 -0.031 0.000 1.154 36 A CA 0.991 52.993 52.037 -0.059 0.000 0.679 36 A CB -0.465 18.476 19.000 -0.098 0.000 0.795 36 A HN 0.475 nan 8.150 nan 0.000 0.458 37 L N -1.126 120.074 121.223 -0.039 0.000 2.465 37 L HA 0.022 4.394 4.340 0.053 0.000 0.224 37 L C 1.068 177.932 176.870 -0.011 0.000 1.145 37 L CA 0.323 55.148 54.840 -0.024 0.000 0.834 37 L CB -0.464 41.577 42.059 -0.031 0.000 0.944 37 L HN 0.466 nan 8.230 nan 0.000 0.451 38 M N -1.490 118.109 119.600 -0.002 0.000 2.872 38 M HA 0.312 4.824 4.480 0.053 0.000 0.290 38 M C -0.710 175.604 176.300 0.023 0.000 1.180 38 M CA -0.832 54.473 55.300 0.010 0.000 0.839 38 M CB 1.163 33.772 32.600 0.014 0.000 1.667 38 M HN -0.201 nan 8.290 nan 0.000 0.512 39 D N 1.164 121.579 120.400 0.025 0.000 2.210 39 D HA 0.226 4.898 4.640 0.053 0.000 0.249 39 D C -0.410 175.916 176.300 0.043 0.000 1.062 39 D CA -0.044 53.974 54.000 0.029 0.000 0.891 39 D CB 0.953 41.763 40.800 0.018 0.000 1.186 39 D HN 0.454 nan 8.370 nan 0.000 0.432 40 K N -0.508 119.920 120.400 0.047 0.000 3.150 40 K HA -0.120 4.232 4.320 0.053 0.000 0.267 40 K C -2.335 174.315 176.600 0.082 0.000 1.028 40 K CA 0.064 56.382 56.287 0.050 0.000 0.753 40 K CB -1.495 31.023 32.500 0.030 0.000 1.288 40 K HN 0.390 nan 8.250 nan 0.000 0.473 41 P HA 0.094 nan 4.420 nan 0.000 0.271 41 P C -0.162 177.274 177.300 0.228 0.000 1.220 41 P CA 0.024 63.285 63.100 0.268 0.000 0.768 41 P CB 1.111 33.016 31.700 0.343 0.000 0.848 42 V N 0.087 120.058 119.914 0.094 0.000 2.733 42 V HA 0.446 4.598 4.120 0.053 0.000 0.306 42 V C -0.046 175.572 176.094 -0.793 0.000 1.084 42 V CA -1.439 60.671 62.300 -0.317 0.000 0.905 42 V CB 1.735 33.442 31.823 -0.193 0.000 1.010 42 V HN 0.382 nan 8.190 nan 0.000 0.424 43 K N 2.573 121.995 120.400 -1.630 0.000 2.451 43 K HA 0.357 4.709 4.320 0.053 0.000 0.280 43 K C 0.162 176.374 176.600 -0.647 0.000 1.020 43 K CA -0.001 55.325 56.287 -1.601 0.000 1.008 43 K CB 0.790 32.539 32.500 -1.251 0.000 0.917 43 K HN 0.833 nan 8.250 nan 0.000 0.478 44 L N 2.559 123.538 121.223 -0.406 0.000 2.349 44 L HA 0.323 4.695 4.340 0.053 0.000 0.200 44 L C 0.462 177.252 176.870 -0.134 0.000 1.064 44 L CA 0.186 54.912 54.840 -0.189 0.000 0.821 44 L CB 0.376 42.386 42.059 -0.083 0.000 1.027 44 L HN 0.770 nan 8.230 nan 0.000 0.476 45 A N -1.247 121.506 122.820 -0.112 0.000 2.586 45 A HA 0.647 4.999 4.320 0.053 0.000 0.290 45 A C -1.204 176.313 177.584 -0.111 0.000 1.086 45 A CA -0.301 51.675 52.037 -0.102 0.000 0.665 45 A CB 1.725 20.735 19.000 0.016 0.000 1.279 45 A HN -0.167 nan 8.150 nan 0.000 0.423 46 S N 0.415 115.925 115.700 -0.316 0.000 2.680 46 S HA 0.618 5.120 4.470 0.053 0.000 0.262 46 S C -1.852 172.432 174.600 -0.526 0.000 1.138 46 S CA -0.459 57.598 58.200 -0.238 0.000 1.072 46 S CB 0.261 63.386 63.200 -0.125 0.000 1.097 46 S HN 0.703 nan 8.310 nan 0.000 0.468 47 H N 3.479 122.613 119.070 0.107 0.000 2.759 47 H HA 0.532 5.119 4.556 0.051 0.000 0.354 47 H C 0.593 175.983 175.328 0.104 0.000 1.074 47 H CA -0.478 55.627 56.048 0.096 0.000 1.226 47 H CB 1.504 31.327 29.762 0.102 0.000 1.648 47 H HN 0.751 nan 8.280 nan 0.000 0.529 48 R N 0.547 121.122 120.500 0.124 0.000 3.750 48 R HA -0.237 4.135 4.340 0.053 0.000 0.495 48 R C 1.073 177.280 176.300 -0.156 0.000 0.241 48 R CA 1.882 57.967 56.100 -0.024 0.000 1.551 48 R CB -0.772 29.512 30.300 -0.026 0.000 0.956 48 R HN 0.761 nan 8.270 nan 0.000 0.584 49 E N 1.894 121.828 120.200 -0.443 0.000 2.476 49 E HA 0.023 4.405 4.350 0.053 0.000 0.191 49 E C -0.345 176.004 176.600 -0.419 0.000 1.064 49 E CA 0.506 56.638 56.400 -0.448 0.000 0.866 49 E CB 0.203 29.601 29.700 -0.503 0.000 0.952 49 E HN 0.306 nan 8.360 nan 0.000 0.492 50 F N 1.764 121.746 119.950 0.053 0.000 2.303 50 F HA 0.316 4.867 4.527 0.040 0.000 0.368 50 F C 0.118 175.960 175.800 0.070 0.000 1.105 50 F CA -0.630 57.411 58.000 0.068 0.000 1.153 50 F CB 1.434 40.489 39.000 0.093 0.000 1.362 50 F HN -0.319 nan 8.300 nan 0.000 0.511 51 T N 1.992 116.675 114.554 0.214 0.000 2.771 51 T HA 0.488 4.870 4.350 0.053 0.000 0.281 51 T C -0.012 174.835 174.700 0.246 0.000 0.982 51 T CA -0.481 61.734 62.100 0.192 0.000 0.978 51 T CB 0.995 69.959 68.868 0.161 0.000 0.930 51 T HN 0.373 nan 8.240 nan 0.000 0.447 52 T N 3.580 118.279 114.554 0.242 0.000 2.792 52 T HA 0.490 4.872 4.350 0.053 0.000 0.280 52 T C -1.028 173.841 174.700 0.283 0.000 0.990 52 T CA -0.648 61.593 62.100 0.235 0.000 0.960 52 T CB 0.707 69.659 68.868 0.141 0.000 0.939 52 T HN 0.447 nan 8.240 nan 0.000 0.439 53 W N 1.753 123.064 121.300 0.018 0.000 2.719 53 W HA 0.685 5.375 4.660 0.050 0.000 0.352 53 W C 0.231 176.752 176.519 0.004 0.000 1.085 53 W CA -1.153 56.197 57.345 0.007 0.000 1.187 53 W CB 1.284 30.746 29.460 0.003 0.000 1.417 53 W HN 0.383 nan 8.180 nan 0.000 0.557 54 R N 1.453 122.063 120.500 0.183 0.000 2.670 54 R HA 0.858 5.230 4.340 0.053 0.000 0.289 54 R C -0.707 175.669 176.300 0.127 0.000 0.965 54 R CA -0.360 55.805 56.100 0.108 0.000 0.899 54 R CB 1.589 31.909 30.300 0.034 0.000 1.173 54 R HN 0.655 nan 8.270 nan 0.000 0.456 55 A N 2.545 125.421 122.820 0.094 0.000 2.566 55 A HA 0.544 4.896 4.320 0.053 0.000 0.291 55 A C -1.554 176.055 177.584 0.041 0.000 1.278 55 A CA -0.655 51.430 52.037 0.080 0.000 0.711 55 A CB 1.742 20.798 19.000 0.093 0.000 1.332 55 A HN 0.696 nan 8.150 nan 0.000 0.478 56 E N -0.721 119.498 120.200 0.032 0.000 2.272 56 E HA 0.582 4.964 4.350 0.053 0.000 0.269 56 E C -2.328 174.278 176.600 0.009 0.000 0.877 56 E CA -0.540 55.869 56.400 0.015 0.000 0.755 56 E CB 1.962 31.670 29.700 0.013 0.000 1.192 56 E HN 0.433 nan 8.360 nan 0.000 0.422 57 L N 4.335 125.559 121.223 0.001 0.000 2.406 57 L HA 0.326 4.698 4.340 0.053 0.000 0.270 57 L C -1.215 175.650 176.870 -0.007 0.000 0.982 57 L CA -0.132 54.705 54.840 -0.004 0.000 0.843 57 L CB 1.486 43.539 42.059 -0.010 0.000 1.225 57 L HN 0.639 nan 8.230 nan 0.000 0.412 58 D N 4.634 125.030 120.400 -0.006 0.000 2.704 58 D HA -0.211 4.461 4.640 0.053 0.000 0.232 58 D C 1.202 177.498 176.300 -0.006 0.000 1.183 58 D CA 1.468 55.464 54.000 -0.007 0.000 0.647 58 D CB -0.765 40.029 40.800 -0.010 0.000 1.013 58 D HN 1.148 nan 8.370 nan 0.000 0.415 59 G N -0.900 107.897 108.800 -0.004 0.000 2.212 59 G HA2 -0.351 3.641 3.960 0.053 0.000 0.266 59 G HA3 -0.351 3.641 3.960 0.053 0.000 0.266 59 G C 0.280 175.177 174.900 -0.005 0.000 0.978 59 G CA 0.751 45.849 45.100 -0.003 0.000 0.632 59 G HN 0.413 nan 8.290 nan 0.000 0.537 60 K N 1.241 121.637 120.400 -0.007 0.000 2.164 60 K HA 0.503 4.855 4.320 0.053 0.000 0.258 60 K C -2.617 173.978 176.600 -0.008 0.000 0.951 60 K CA -2.074 54.208 56.287 -0.009 0.000 0.844 60 K CB 2.473 34.964 32.500 -0.014 0.000 1.099 60 K HN 0.134 nan 8.250 nan 0.000 0.435 61 P HA 0.186 nan 4.420 nan 0.000 0.275 61 P C -0.516 176.777 177.300 -0.012 0.000 1.227 61 P CA -0.339 62.758 63.100 -0.005 0.000 0.781 61 P CB 0.917 32.613 31.700 -0.007 0.000 0.906 62 V N 4.037 123.949 119.914 -0.003 0.000 2.925 62 V HA 0.371 4.523 4.120 0.053 0.000 0.311 62 V C 0.041 176.140 176.094 0.009 0.000 1.104 62 V CA -0.811 61.483 62.300 -0.011 0.000 0.954 62 V CB 2.508 34.324 31.823 -0.010 0.000 1.022 62 V HN 0.402 nan 8.190 nan 0.000 0.427 63 I N 3.442 124.009 120.570 -0.004 0.000 2.460 63 I HA 0.542 4.744 4.170 0.053 0.000 0.298 63 I C -0.375 175.767 176.117 0.042 0.000 0.989 63 I CA -0.554 60.762 61.300 0.027 0.000 1.173 63 I CB 1.915 39.919 38.000 0.006 0.000 1.338 63 I HN 0.259 nan 8.210 nan 0.000 0.456 64 V N 5.127 125.096 119.914 0.092 0.000 2.444 64 V HA 0.440 4.592 4.120 0.053 0.000 0.294 64 V C -0.467 175.703 176.094 0.128 0.000 1.022 64 V CA -0.497 61.856 62.300 0.088 0.000 0.850 64 V CB 2.042 33.906 31.823 0.068 0.000 0.992 64 V HN 0.902 nan 8.190 nan 0.000 0.426 65 C N 5.059 124.431 119.300 0.120 0.000 2.607 65 C HA 0.679 5.171 4.460 0.053 0.000 0.350 65 C C 0.449 175.534 174.990 0.159 0.000 1.101 65 C CA -0.384 58.727 59.018 0.155 0.000 1.282 65 C CB 0.998 28.831 27.740 0.155 0.000 1.825 65 C HN 1.047 nan 8.230 nan 0.000 0.460 66 S N 3.436 119.238 115.700 0.169 0.000 2.580 66 S HA 0.356 4.858 4.470 0.053 0.000 0.274 66 S C 0.967 175.713 174.600 0.243 0.000 1.329 66 S CA 0.391 58.678 58.200 0.145 0.000 1.036 66 S CB 1.320 64.568 63.200 0.080 0.000 0.919 66 S HN 1.046 nan 8.310 nan 0.000 0.515 67 T N -0.879 113.779 114.554 0.173 0.000 3.037 67 T HA 0.498 4.880 4.350 0.053 0.000 0.251 67 T C 1.226 175.995 174.700 0.116 0.000 1.079 67 T CA 0.224 62.459 62.100 0.226 0.000 1.067 67 T CB -0.987 67.955 68.868 0.124 0.000 0.948 67 T HN 1.850 nan 8.240 nan 0.000 0.496 68 G N 1.550 110.336 108.800 -0.023 0.000 2.796 68 G HA2 -0.154 3.838 3.960 0.053 0.000 0.226 68 G HA3 -0.154 3.838 3.960 0.053 0.000 0.226 68 G C -0.554 174.318 174.900 -0.046 0.000 1.381 68 G CA -0.459 44.579 45.100 -0.103 0.000 0.867 68 G HN 0.635 nan 8.290 nan 0.000 0.552 69 I N 2.338 122.871 120.570 -0.062 0.000 2.352 69 I HA 0.539 4.741 4.170 0.053 0.000 0.290 69 I C 1.027 177.130 176.117 -0.024 0.000 1.036 69 I CA 1.257 62.533 61.300 -0.041 0.000 1.336 69 I CB 0.536 38.501 38.000 -0.059 0.000 1.407 69 I HN 1.814 nan 8.210 nan 0.000 0.497 70 G N 3.766 112.562 108.800 -0.006 0.000 2.484 70 G HA2 -0.005 3.987 3.960 0.053 0.000 0.685 70 G HA3 -0.005 3.987 3.960 0.053 0.000 0.685 70 G C 0.459 175.363 174.900 0.006 0.000 1.294 70 G CA -0.508 44.592 45.100 -0.001 0.000 0.879 70 G HN 0.829 nan 8.290 nan 0.000 0.646 71 G N 0.525 109.326 108.800 0.002 0.000 2.476 71 G HA2 -0.019 3.973 3.960 0.053 0.000 0.218 71 G HA3 -0.019 3.973 3.960 0.053 0.000 0.218 71 G C 0.139 175.044 174.900 0.009 0.000 1.164 71 G CA 2.297 47.397 45.100 0.001 0.000 0.768 71 G HN 0.684 nan 8.290 nan 0.000 0.560 72 P HA -0.122 nan 4.420 nan 0.000 0.214 72 P C 2.473 179.801 177.300 0.047 0.000 1.163 72 P CA 2.478 65.582 63.100 0.006 0.000 0.883 72 P CB -0.272 31.425 31.700 -0.004 0.000 0.788 73 S N -1.936 113.809 115.700 0.075 0.000 2.383 73 S HA -0.121 4.381 4.470 0.053 0.000 0.227 73 S C 1.973 176.709 174.600 0.228 0.000 1.026 73 S CA 1.755 60.077 58.200 0.204 0.000 0.981 73 S CB -2.013 61.263 63.200 0.126 0.000 0.818 73 S HN 0.088 nan 8.310 nan 0.000 0.472 74 T N 3.138 117.760 114.554 0.113 0.000 2.699 74 T HA -0.147 4.235 4.350 0.053 0.000 0.268 74 T C 2.325 177.017 174.700 -0.013 0.000 1.036 74 T CA 1.987 64.118 62.100 0.053 0.000 1.147 74 T CB -0.774 68.097 68.868 0.004 0.000 0.862 74 T HN 0.801 nan 8.240 nan 0.000 0.446 75 S N 1.016 116.719 115.700 0.005 0.000 2.402 75 S HA -0.014 4.488 4.470 0.053 0.000 0.229 75 S C 2.066 176.665 174.600 -0.001 0.000 1.021 75 S CA 0.747 58.957 58.200 0.017 0.000 0.974 75 S CB -0.689 62.614 63.200 0.171 0.000 0.800 75 S HN 0.521 nan 8.310 nan 0.000 0.484 76 I N 2.122 122.672 120.570 -0.034 0.000 2.193 76 I HA -0.066 4.136 4.170 0.053 0.000 0.240 76 I C 3.130 179.109 176.117 -0.230 0.000 1.084 76 I CA 1.070 62.283 61.300 -0.145 0.000 1.365 76 I CB -0.728 37.099 38.000 -0.289 0.000 1.064 76 I HN 0.418 nan 8.210 nan 0.000 0.410 77 A N 0.484 123.138 122.820 -0.276 0.000 1.940 77 A HA -0.151 4.201 4.320 0.053 0.000 0.219 77 A C 2.401 179.934 177.584 -0.085 0.000 1.176 77 A CA 1.815 53.706 52.037 -0.242 0.000 0.631 77 A CB -0.917 18.044 19.000 -0.065 0.000 0.814 77 A HN 0.263 nan 8.150 nan 0.000 0.446 78 V N -0.034 119.792 119.914 -0.147 0.000 2.379 78 V HA -0.196 3.956 4.120 0.053 0.000 0.245 78 V C 2.581 178.582 176.094 -0.155 0.000 1.044 78 V CA 2.260 64.370 62.300 -0.317 0.000 1.036 78 V CB -0.688 30.753 31.823 -0.637 0.000 0.664 78 V HN 0.730 nan 8.190 nan 0.000 0.453 79 E N 1.176 121.320 120.200 -0.094 0.000 2.038 79 E HA -0.250 4.132 4.350 0.053 0.000 0.195 79 E C 2.079 178.700 176.600 0.035 0.000 1.000 79 E CA 2.027 58.425 56.400 -0.003 0.000 0.803 79 E CB -0.309 29.422 29.700 0.051 0.000 0.750 79 E HN 0.667 nan 8.360 nan 0.000 0.448 80 E N -0.293 119.916 120.200 0.016 0.000 2.152 80 E HA -0.061 4.321 4.350 0.053 0.000 0.192 80 E C 2.218 178.853 176.600 0.058 0.000 0.983 80 E CA 0.672 57.092 56.400 0.033 0.000 0.818 80 E CB -0.046 29.656 29.700 0.004 0.000 0.758 80 E HN 0.300 nan 8.360 nan 0.000 0.467 81 L N 0.466 121.747 121.223 0.097 0.000 2.072 81 L HA -0.121 4.251 4.340 0.053 0.000 0.205 81 L C 2.571 179.552 176.870 0.184 0.000 1.079 81 L CA 0.855 55.790 54.840 0.157 0.000 0.752 81 L CB -0.394 41.837 42.059 0.285 0.000 0.906 81 L HN 0.145 nan 8.230 nan 0.000 0.436 82 A N -0.456 122.519 122.820 0.259 0.000 1.940 82 A HA -0.273 4.079 4.320 0.053 0.000 0.219 82 A C 2.182 179.831 177.584 0.108 0.000 1.176 82 A CA 1.627 53.790 52.037 0.211 0.000 0.631 82 A CB -0.476 18.634 19.000 0.183 0.000 0.814 82 A HN 0.485 nan 8.150 nan 0.000 0.446 83 Q N -1.127 118.723 119.800 0.084 0.000 2.124 83 Q HA -0.113 4.259 4.340 0.053 0.000 0.202 83 Q C 1.424 177.453 176.000 0.048 0.000 0.977 83 Q CA 1.029 56.867 55.803 0.059 0.000 0.850 83 Q CB -0.206 28.564 28.738 0.053 0.000 0.901 83 Q HN 0.475 nan 8.270 nan 0.000 0.429 84 L N -1.267 119.986 121.223 0.050 0.000 2.552 84 L HA 0.078 4.450 4.340 0.053 0.000 0.227 84 L C 1.372 178.255 176.870 0.022 0.000 1.146 84 L CA 1.624 56.484 54.840 0.034 0.000 0.858 84 L CB -0.267 41.812 42.059 0.033 0.000 0.969 84 L HN 0.419 nan 8.230 nan 0.000 0.451 85 G N -1.514 107.302 108.800 0.027 0.000 2.205 85 G HA2 -0.169 3.823 3.960 0.053 0.000 0.180 85 G HA3 -0.169 3.823 3.960 0.053 0.000 0.180 85 G C 0.334 175.222 174.900 -0.020 0.000 1.004 85 G CA -0.509 44.595 45.100 0.008 0.000 0.670 85 G HN 0.080 nan 8.290 nan 0.000 0.496 86 I N 1.278 121.827 120.570 -0.035 0.000 2.533 86 I HA 0.323 4.525 4.170 0.053 0.000 0.284 86 I C 1.243 177.282 176.117 -0.130 0.000 1.109 86 I CA 0.120 61.310 61.300 -0.184 0.000 1.412 86 I CB 1.074 38.853 38.000 -0.369 0.000 1.396 86 I HN 0.061 nan 8.210 nan 0.000 0.543 87 R N 3.090 123.484 120.500 -0.176 0.000 2.394 87 R HA 0.194 4.566 4.340 0.053 0.000 0.220 87 R C -0.128 176.140 176.300 -0.054 0.000 0.887 87 R CA 0.255 56.335 56.100 -0.034 0.000 1.034 87 R CB 0.472 30.765 30.300 -0.012 0.000 1.179 87 R HN 0.518 nan 8.270 nan 0.000 0.561 88 T N 1.139 115.530 114.554 -0.271 0.000 2.841 88 T HA 0.581 4.963 4.350 0.053 0.000 0.285 88 T C -0.942 173.513 174.700 -0.409 0.000 0.991 88 T CA -0.298 61.695 62.100 -0.178 0.000 0.966 88 T CB 1.287 70.088 68.868 -0.112 0.000 0.962 88 T HN -0.159 nan 8.240 nan 0.000 0.438 89 F N 2.692 122.636 119.950 -0.011 0.000 2.507 89 F HA 0.551 5.110 4.527 0.053 0.000 0.328 89 F C -0.329 175.463 175.800 -0.013 0.000 1.136 89 F CA -1.047 56.946 58.000 -0.012 0.000 0.930 89 F CB 1.355 40.344 39.000 -0.019 0.000 1.166 89 F HN 0.237 nan 8.300 nan 0.000 0.436 90 L N 4.353 125.650 121.223 0.124 0.000 2.316 90 L HA 0.522 4.894 4.340 0.053 0.000 0.280 90 L C 0.003 176.917 176.870 0.074 0.000 1.006 90 L CA -0.663 54.220 54.840 0.072 0.000 0.836 90 L CB 1.587 43.659 42.059 0.021 0.000 1.221 90 L HN 0.579 nan 8.230 nan 0.000 0.418 91 R N 3.921 124.461 120.500 0.067 0.000 2.340 91 R HA 0.459 4.831 4.340 0.053 0.000 0.300 91 R C -0.886 175.430 176.300 0.027 0.000 1.069 91 R CA -0.375 55.755 56.100 0.050 0.000 0.984 91 R CB 1.079 31.402 30.300 0.038 0.000 1.003 91 R HN 0.521 nan 8.270 nan 0.000 0.459 92 I N 4.294 124.877 120.570 0.022 0.000 2.418 92 I HA 0.533 4.735 4.170 0.053 0.000 0.287 92 I C -0.661 175.462 176.117 0.010 0.000 1.008 92 I CA -0.060 61.246 61.300 0.010 0.000 1.104 92 I CB 1.366 39.366 38.000 0.001 0.000 1.264 92 I HN 0.875 nan 8.210 nan 0.000 0.438 93 G N 4.711 113.518 108.800 0.011 0.000 2.949 93 G HA2 0.677 4.669 3.960 0.053 0.000 0.285 93 G HA3 0.677 4.669 3.960 0.053 0.000 0.285 93 G C -0.900 174.009 174.900 0.016 0.000 1.395 93 G CA -0.387 44.721 45.100 0.012 0.000 0.901 93 G HN 0.587 nan 8.290 nan 0.000 0.519 94 T N -2.816 111.749 114.554 0.020 0.000 2.952 94 T HA 0.760 5.142 4.350 0.053 0.000 0.286 94 T C -0.333 174.393 174.700 0.043 0.000 1.024 94 T CA -0.663 61.454 62.100 0.029 0.000 1.029 94 T CB 2.048 70.931 68.868 0.025 0.000 1.094 94 T HN 0.927 nan 8.240 nan 0.000 0.515 95 T N -0.476 114.106 114.554 0.048 0.000 2.957 95 T HA 0.598 4.980 4.350 0.053 0.000 0.336 95 T C -0.538 174.192 174.700 0.050 0.000 1.462 95 T CA -0.417 61.715 62.100 0.053 0.000 1.073 95 T CB 1.180 70.068 68.868 0.033 0.000 1.319 95 T HN 1.167 nan 8.240 nan 0.000 0.485 96 G N 1.928 110.764 108.800 0.060 0.000 2.319 96 G HA2 0.627 4.619 3.960 0.053 0.000 0.308 96 G HA3 0.627 4.619 3.960 0.053 0.000 0.308 96 G C 0.107 175.023 174.900 0.026 0.000 1.117 96 G CA -0.162 44.966 45.100 0.048 0.000 0.903 96 G HN 1.005 nan 8.290 nan 0.000 0.436 97 A N 2.520 125.331 122.820 -0.014 0.000 2.401 97 A HA 0.496 4.848 4.320 0.053 0.000 0.259 97 A C 1.153 178.702 177.584 -0.059 0.000 1.103 97 A CA -0.495 51.500 52.037 -0.069 0.000 0.789 97 A CB 0.233 19.169 19.000 -0.108 0.000 1.035 97 A HN 1.237 nan 8.150 nan 0.000 0.491 98 I N -1.459 119.054 120.570 -0.094 0.000 4.082 98 I HA 0.212 4.414 4.170 0.053 0.000 0.337 98 I C -0.142 175.940 176.117 -0.058 0.000 1.352 98 I CA -0.233 61.032 61.300 -0.057 0.000 1.097 98 I CB 0.127 38.074 38.000 -0.089 0.000 1.048 98 I HN 0.387 nan 8.210 nan 0.000 0.393 99 Q N 2.459 122.187 119.800 -0.119 0.000 2.245 99 Q HA 0.376 4.748 4.340 0.053 0.000 0.256 99 Q C -1.807 174.117 176.000 -0.127 0.000 0.942 99 Q CA -1.995 53.743 55.803 -0.108 0.000 0.896 99 Q CB 1.724 30.346 28.738 -0.194 0.000 1.272 99 Q HN 0.037 nan 8.270 nan 0.000 0.442 100 P HA -0.154 nan 4.420 nan 0.000 0.219 100 P C 0.864 178.170 177.300 0.011 0.000 1.150 100 P CA 1.485 64.594 63.100 0.016 0.000 0.814 100 P CB 0.050 31.788 31.700 0.063 0.000 0.787 101 H N -1.059 117.988 119.070 -0.039 0.000 2.547 101 H HA 0.169 4.757 4.556 0.054 0.000 0.272 101 H C 0.631 175.931 175.328 -0.047 0.000 0.989 101 H CA -0.082 55.952 56.048 -0.024 0.000 1.214 101 H CB -0.762 28.997 29.762 -0.004 0.000 1.389 101 H HN 0.142 nan 8.280 nan 0.000 0.577 102 I N 3.323 123.575 120.570 -0.531 0.000 2.312 102 I HA 0.064 4.266 4.170 0.053 0.000 0.291 102 I C -0.212 175.812 176.117 -0.156 0.000 1.031 102 I CA -0.427 60.608 61.300 -0.441 0.000 1.293 102 I CB 0.748 38.373 38.000 -0.624 0.000 1.403 102 I HN 0.089 nan 8.210 nan 0.000 0.484 103 N N 5.141 123.821 118.700 -0.033 0.000 2.482 103 N HA 0.325 5.097 4.740 0.053 0.000 0.279 103 N C -0.451 175.061 175.510 0.004 0.000 1.182 103 N CA -0.619 52.429 53.050 -0.004 0.000 0.969 103 N CB 1.782 40.284 38.487 0.025 0.000 1.201 103 N HN 0.152 nan 8.380 nan 0.000 0.523 104 V N 0.754 120.671 119.914 0.004 0.000 2.617 104 V HA 0.225 4.377 4.120 0.053 0.000 0.304 104 V C 1.520 177.621 176.094 0.010 0.000 1.040 104 V CA 1.467 63.772 62.300 0.008 0.000 1.149 104 V CB 0.052 31.879 31.823 0.007 0.000 0.914 104 V HN 1.062 nan 8.190 nan 0.000 0.487 105 G N 3.818 112.628 108.800 0.016 0.000 2.254 105 G HA2 -0.180 3.812 3.960 0.053 0.000 0.225 105 G HA3 -0.180 3.812 3.960 0.053 0.000 0.225 105 G C -0.041 174.890 174.900 0.052 0.000 1.003 105 G CA -0.006 45.101 45.100 0.011 0.000 0.622 105 G HN 0.667 nan 8.290 nan 0.000 0.507 106 D N 0.403 120.845 120.400 0.070 0.000 2.382 106 D HA 0.483 5.155 4.640 0.053 0.000 0.240 106 D C 0.590 176.960 176.300 0.116 0.000 1.146 106 D CA 0.111 54.180 54.000 0.115 0.000 0.897 106 D CB 1.646 42.547 40.800 0.168 0.000 1.197 106 D HN 0.249 nan 8.370 nan 0.000 0.432 107 V N 2.250 122.235 119.914 0.117 0.000 2.483 107 V HA 0.379 4.531 4.120 0.053 0.000 0.295 107 V C 0.078 176.222 176.094 0.084 0.000 1.035 107 V CA -0.729 61.618 62.300 0.079 0.000 0.896 107 V CB 1.253 33.099 31.823 0.038 0.000 0.986 107 V HN 0.280 nan 8.190 nan 0.000 0.447 108 L N 5.014 126.275 121.223 0.063 0.000 2.356 108 L HA 0.620 4.992 4.340 0.053 0.000 0.277 108 L C -0.781 176.109 176.870 0.033 0.000 0.996 108 L CA -0.760 54.119 54.840 0.065 0.000 0.822 108 L CB 2.083 44.167 42.059 0.043 0.000 1.256 108 L HN 0.345 nan 8.230 nan 0.000 0.413 109 V N 1.806 121.739 119.914 0.031 0.000 2.398 109 V HA 0.326 4.478 4.120 0.053 0.000 0.286 109 V C 0.262 176.366 176.094 0.016 0.000 1.026 109 V CA -0.384 61.924 62.300 0.013 0.000 0.868 109 V CB 1.784 33.608 31.823 0.001 0.000 0.982 109 V HN 0.724 nan 8.190 nan 0.000 0.443 110 T N 3.413 117.972 114.554 0.008 0.000 2.743 110 T HA 0.220 4.602 4.350 0.053 0.000 0.293 110 T C 1.282 175.989 174.700 0.011 0.000 0.945 110 T CA 0.127 62.229 62.100 0.004 0.000 1.030 110 T CB 1.224 70.090 68.868 -0.004 0.000 0.912 110 T HN 0.962 nan 8.240 nan 0.000 0.483 111 T N 0.710 115.272 114.554 0.015 0.000 2.937 111 T HA 0.492 4.874 4.350 0.053 0.000 0.260 111 T C 0.742 175.453 174.700 0.019 0.000 1.051 111 T CA 0.259 62.375 62.100 0.027 0.000 1.141 111 T CB 0.183 69.072 68.868 0.034 0.000 0.879 111 T HN 0.745 nan 8.240 nan 0.000 0.459 112 A N -0.085 122.736 122.820 0.002 0.000 2.586 112 A HA 0.695 5.047 4.320 0.053 0.000 0.290 112 A C -1.088 176.479 177.584 -0.028 0.000 1.086 112 A CA -0.825 51.208 52.037 -0.006 0.000 0.665 112 A CB 1.276 20.270 19.000 -0.010 0.000 1.279 112 A HN 0.186 nan 8.150 nan 0.000 0.423 113 S N -0.474 115.206 115.700 -0.033 0.000 2.542 113 S HA 0.603 5.105 4.470 0.053 0.000 0.293 113 S C -0.500 174.047 174.600 -0.088 0.000 1.089 113 S CA -0.504 57.658 58.200 -0.064 0.000 0.961 113 S CB 1.722 64.896 63.200 -0.043 0.000 1.062 113 S HN 0.881 nan 8.310 nan 0.000 0.483 114 V N 3.279 123.087 119.914 -0.178 0.000 2.508 114 V HA 0.212 4.364 4.120 0.053 0.000 0.281 114 V C 0.517 176.530 176.094 -0.135 0.000 1.041 114 V CA -0.026 62.131 62.300 -0.238 0.000 1.016 114 V CB 0.196 31.658 31.823 -0.601 0.000 0.984 114 V HN 0.694 nan 8.190 nan 0.000 0.478 115 R N 5.528 126.003 120.500 -0.041 0.000 2.608 115 R HA 0.337 4.709 4.340 0.053 0.000 0.277 115 R C -0.173 176.177 176.300 0.083 0.000 1.341 115 R CA -0.156 55.963 56.100 0.032 0.000 1.199 115 R CB 0.067 30.409 30.300 0.070 0.000 1.156 115 R HN 0.655 nan 8.270 nan 0.000 0.558 116 L N 2.137 123.414 121.223 0.090 0.000 2.912 116 L HA 0.173 4.545 4.340 0.053 0.000 0.240 116 L C 0.156 177.117 176.870 0.151 0.000 1.262 116 L CA -0.354 54.608 54.840 0.203 0.000 1.058 116 L CB -0.666 41.556 42.059 0.272 0.000 1.383 116 L HN 0.481 nan 8.230 nan 0.000 0.512 117 D N -1.234 119.230 120.400 0.106 0.000 2.497 117 D HA 0.333 5.005 4.640 0.053 0.000 0.243 117 D C 0.715 177.061 176.300 0.076 0.000 1.039 117 D CA -0.399 53.644 54.000 0.072 0.000 1.052 117 D CB 1.936 42.762 40.800 0.043 0.000 1.344 117 D HN -0.062 nan 8.370 nan 0.000 0.553 118 G N -0.941 107.883 108.800 0.039 0.000 2.651 118 G HA2 0.205 4.197 3.960 0.053 0.000 0.207 118 G HA3 0.205 4.197 3.960 0.053 0.000 0.207 118 G C 1.314 176.183 174.900 -0.050 0.000 1.131 118 G CA 0.590 45.707 45.100 0.029 0.000 0.816 118 G HN 0.615 nan 8.290 nan 0.000 0.534 119 A N 1.710 124.460 122.820 -0.116 0.000 1.972 119 A HA -0.009 4.343 4.320 0.053 0.000 0.219 119 A C 2.662 180.310 177.584 0.107 0.000 1.169 119 A CA 2.387 54.317 52.037 -0.179 0.000 0.635 119 A CB -0.624 18.346 19.000 -0.052 0.000 0.810 119 A HN 0.685 nan 8.150 nan 0.000 0.446 120 S N 0.156 115.944 115.700 0.147 0.000 2.399 120 S HA -0.094 4.408 4.470 0.053 0.000 0.231 120 S C 1.741 176.483 174.600 0.237 0.000 1.022 120 S CA 1.395 59.727 58.200 0.220 0.000 0.983 120 S CB -0.720 62.557 63.200 0.129 0.000 0.803 120 S HN 0.447 nan 8.310 nan 0.000 0.480 121 L N 0.881 122.223 121.223 0.198 0.000 2.275 121 L HA -0.026 4.346 4.340 0.053 0.000 0.215 121 L C 2.456 179.425 176.870 0.164 0.000 1.119 121 L CA 1.210 56.158 54.840 0.181 0.000 0.790 121 L CB -0.756 41.412 42.059 0.182 0.000 0.919 121 L HN 0.487 nan 8.230 nan 0.000 0.443 122 H N -1.739 117.280 119.070 -0.085 0.000 2.555 122 H HA -0.015 4.572 4.556 0.052 0.000 0.269 122 H C 1.328 176.320 175.328 -0.561 0.000 0.988 122 H CA 0.645 56.506 56.048 -0.312 0.000 1.178 122 H CB 0.331 29.852 29.762 -0.402 0.000 1.373 122 H HN 0.349 nan 8.280 nan 0.000 0.588 123 F N -0.317 119.656 119.950 0.038 0.000 2.667 123 F HA 0.436 4.993 4.527 0.051 0.000 0.288 123 F C 0.851 176.561 175.800 -0.149 0.000 1.086 123 F CA 0.052 58.014 58.000 -0.064 0.000 1.297 123 F CB 1.021 39.965 39.000 -0.093 0.000 1.059 123 F HN -0.034 nan 8.300 nan 0.000 0.624 124 A N 0.300 123.142 122.820 0.037 0.000 2.594 124 A HA 0.609 4.961 4.320 0.053 0.000 0.296 124 A C -2.822 174.786 177.584 0.040 0.000 1.061 124 A CA -1.358 50.632 52.037 -0.079 0.000 0.689 124 A CB 0.617 19.368 19.000 -0.415 0.000 1.280 124 A HN -0.181 nan 8.150 nan 0.000 0.406 125 P HA 0.141 nan 4.420 nan 0.000 0.272 125 P C 0.835 178.220 177.300 0.141 0.000 1.240 125 P CA -0.302 62.853 63.100 0.091 0.000 0.791 125 P CB 0.674 32.422 31.700 0.079 0.000 0.978 126 L N 1.467 122.761 121.223 0.118 0.000 2.127 126 L HA -0.193 4.179 4.340 0.053 0.000 0.211 126 L C 2.291 179.242 176.870 0.136 0.000 1.089 126 L CA 1.826 56.741 54.840 0.126 0.000 0.757 126 L CB -1.302 40.818 42.059 0.101 0.000 0.899 126 L HN 0.443 nan 8.230 nan 0.000 0.434 127 E N -0.972 119.305 120.200 0.129 0.000 2.265 127 E HA -0.267 4.115 4.350 0.053 0.000 0.196 127 E C 0.873 177.541 176.600 0.114 0.000 0.996 127 E CA 0.217 56.680 56.400 0.105 0.000 0.832 127 E CB -0.851 28.901 29.700 0.085 0.000 0.756 127 E HN 0.417 nan 8.360 nan 0.000 0.491 128 F N 4.418 124.391 119.950 0.038 0.000 2.538 128 F HA 0.141 4.700 4.527 0.055 0.000 0.371 128 F C -1.930 173.889 175.800 0.031 0.000 1.087 128 F CA -2.294 55.728 58.000 0.036 0.000 1.250 128 F CB 0.595 39.622 39.000 0.045 0.000 1.110 128 F HN -0.137 nan 8.300 nan 0.000 0.570 129 P HA 0.142 nan 4.420 nan 0.000 0.281 129 P C -1.196 176.126 177.300 0.036 0.000 1.252 129 P CA -0.388 62.631 63.100 -0.134 0.000 0.778 129 P CB 1.214 32.770 31.700 -0.240 0.000 0.895 130 A N 4.133 127.010 122.820 0.094 0.000 3.026 130 A HA 0.236 4.588 4.320 0.053 0.000 0.272 130 A C 0.295 177.910 177.584 0.052 0.000 1.782 130 A CA -0.325 51.778 52.037 0.109 0.000 1.451 130 A CB -0.951 18.091 19.000 0.071 0.000 1.081 130 A HN 0.471 nan 8.150 nan 0.000 0.611 131 V N 2.051 121.994 119.914 0.049 0.000 2.481 131 V HA 0.645 4.797 4.120 0.053 0.000 0.286 131 V C 0.723 176.848 176.094 0.051 0.000 1.042 131 V CA -0.154 62.161 62.300 0.026 0.000 0.928 131 V CB 1.220 33.035 31.823 -0.014 0.000 0.986 131 V HN 0.914 nan 8.190 nan 0.000 0.462 132 A N 4.410 127.258 122.820 0.046 0.000 2.366 132 A HA 0.353 4.705 4.320 0.053 0.000 0.249 132 A C 0.116 177.746 177.584 0.077 0.000 1.084 132 A CA -0.165 51.904 52.037 0.053 0.000 0.794 132 A CB 0.116 19.139 19.000 0.040 0.000 1.034 132 A HN 1.029 nan 8.150 nan 0.000 0.491 133 D N -0.197 120.251 120.400 0.079 0.000 2.414 133 D HA 0.134 4.806 4.640 0.053 0.000 0.242 133 D C 0.682 177.055 176.300 0.123 0.000 1.129 133 D CA 0.008 54.070 54.000 0.104 0.000 0.885 133 D CB 0.199 41.049 40.800 0.084 0.000 1.198 133 D HN 0.410 nan 8.370 nan 0.000 0.437 134 F N 2.476 122.435 119.950 0.013 0.000 2.186 134 F HA -0.062 4.497 4.527 0.053 0.000 0.299 134 F C 1.788 177.592 175.800 0.007 0.000 1.090 134 F CA 1.148 59.153 58.000 0.008 0.000 1.307 134 F CB 0.192 39.195 39.000 0.005 0.000 1.019 134 F HN 0.513 nan 8.300 nan 0.000 0.489 135 E N -0.391 119.749 120.200 -0.100 0.000 2.072 135 E HA -0.209 4.173 4.350 0.053 0.000 0.191 135 E C 2.312 178.810 176.600 -0.171 0.000 0.985 135 E CA 1.478 57.762 56.400 -0.193 0.000 0.801 135 E CB -0.450 29.228 29.700 -0.036 0.000 0.750 135 E HN 0.446 nan 8.360 nan 0.000 0.452 136 C N 0.563 119.812 119.300 -0.084 0.000 2.446 136 C HA -0.087 4.405 4.460 0.053 0.000 0.277 136 C C 2.873 177.811 174.990 -0.086 0.000 1.275 136 C CA 1.033 60.014 59.018 -0.061 0.000 1.727 136 C CB -0.898 26.837 27.740 -0.009 0.000 2.010 136 C HN 0.504 nan 8.230 nan 0.000 0.486 137 T N 0.578 115.073 114.554 -0.097 0.000 2.674 137 T HA -0.170 4.212 4.350 0.053 0.000 0.265 137 T C 1.841 176.445 174.700 -0.161 0.000 1.039 137 T CA 2.196 64.239 62.100 -0.095 0.000 1.150 137 T CB -0.628 68.211 68.868 -0.049 0.000 0.864 137 T HN 0.560 nan 8.240 nan 0.000 0.427 138 T N 1.969 116.335 114.554 -0.312 0.000 2.699 138 T HA -0.120 4.262 4.350 0.053 0.000 0.268 138 T C 2.321 176.905 174.700 -0.192 0.000 1.036 138 T CA 1.368 63.269 62.100 -0.331 0.000 1.147 138 T CB -0.547 67.968 68.868 -0.588 0.000 0.862 138 T HN 0.452 nan 8.240 nan 0.000 0.446 139 A N 0.631 123.351 122.820 -0.166 0.000 1.929 139 A HA 0.110 4.462 4.320 0.053 0.000 0.216 139 A C 2.283 179.816 177.584 -0.085 0.000 1.176 139 A CA 0.969 52.940 52.037 -0.110 0.000 0.628 139 A CB -0.653 18.291 19.000 -0.093 0.000 0.816 139 A HN 0.474 nan 8.150 nan 0.000 0.444 140 L N -0.704 120.471 121.223 -0.080 0.000 2.056 140 L HA -0.130 4.242 4.340 0.053 0.000 0.207 140 L C 2.491 179.324 176.870 -0.063 0.000 1.078 140 L CA 0.898 55.701 54.840 -0.063 0.000 0.749 140 L CB -0.398 41.632 42.059 -0.048 0.000 0.901 140 L HN 0.241 nan 8.230 nan 0.000 0.433 141 V N -0.388 119.485 119.914 -0.067 0.000 2.323 141 V HA -0.227 3.925 4.120 0.053 0.000 0.244 141 V C 2.313 178.372 176.094 -0.058 0.000 1.041 141 V CA 1.631 63.897 62.300 -0.057 0.000 1.025 141 V CB -0.403 31.389 31.823 -0.052 0.000 0.656 141 V HN 0.426 nan 8.190 nan 0.000 0.451 142 E N 0.332 120.492 120.200 -0.066 0.000 2.110 142 E HA -0.192 4.190 4.350 0.053 0.000 0.193 142 E C 2.302 178.868 176.600 -0.056 0.000 0.988 142 E CA 1.264 57.629 56.400 -0.058 0.000 0.804 142 E CB -0.295 29.367 29.700 -0.063 0.000 0.745 142 E HN 0.599 nan 8.360 nan 0.000 0.458 143 A N 1.473 124.255 122.820 -0.062 0.000 1.898 143 A HA -0.094 4.258 4.320 0.053 0.000 0.216 143 A C 2.394 179.933 177.584 -0.075 0.000 1.181 143 A CA 1.575 53.574 52.037 -0.065 0.000 0.620 143 A CB -0.560 18.401 19.000 -0.066 0.000 0.819 143 A HN 0.292 nan 8.150 nan 0.000 0.442 144 A N -0.453 122.321 122.820 -0.076 0.000 1.933 144 A HA -0.148 4.204 4.320 0.053 0.000 0.218 144 A C 2.079 179.622 177.584 -0.067 0.000 1.175 144 A CA 2.178 54.164 52.037 -0.085 0.000 0.628 144 A CB -0.369 18.588 19.000 -0.071 0.000 0.814 144 A HN 0.425 nan 8.150 nan 0.000 0.444 145 K N 0.299 120.667 120.400 -0.053 0.000 2.097 145 K HA -0.095 4.257 4.320 0.053 0.000 0.205 145 K C 2.391 178.970 176.600 -0.035 0.000 1.050 145 K CA 1.517 57.780 56.287 -0.040 0.000 0.938 145 K CB -0.242 32.237 32.500 -0.035 0.000 0.718 145 K HN 0.621 nan 8.250 nan 0.000 0.442 146 S N 0.409 116.085 115.700 -0.040 0.000 2.428 146 S HA -0.111 4.391 4.470 0.053 0.000 0.230 146 S C 1.733 176.313 174.600 -0.032 0.000 1.014 146 S CA 1.030 59.210 58.200 -0.034 0.000 0.957 146 S CB -0.438 62.741 63.200 -0.036 0.000 0.784 146 S HN 0.400 nan 8.310 nan 0.000 0.499 147 I N -2.146 118.396 120.570 -0.047 0.000 3.883 147 I HA 0.616 4.818 4.170 0.053 0.000 0.326 147 I C 1.409 177.520 176.117 -0.011 0.000 1.283 147 I CA 0.371 61.645 61.300 -0.042 0.000 1.161 147 I CB -0.061 37.884 38.000 -0.091 0.000 1.012 147 I HN 0.316 nan 8.210 nan 0.000 0.421 148 G N 1.044 109.839 108.800 -0.007 0.000 2.179 148 G HA2 -0.260 3.732 3.960 0.053 0.000 0.260 148 G HA3 -0.260 3.732 3.960 0.053 0.000 0.260 148 G C 0.616 175.548 174.900 0.054 0.000 0.977 148 G CA -0.000 45.113 45.100 0.022 0.000 0.641 148 G HN 1.038 nan 8.290 nan 0.000 0.533 149 A N 0.628 123.482 122.820 0.056 0.000 2.531 149 A HA 0.548 4.900 4.320 0.053 0.000 0.236 149 A C 1.105 178.720 177.584 0.051 0.000 1.062 149 A CA 1.483 53.605 52.037 0.141 0.000 0.760 149 A CB 0.115 19.111 19.000 -0.007 0.000 0.995 149 A HN 1.935 nan 8.150 nan 0.000 0.501 150 T N 1.048 115.637 114.554 0.057 0.000 2.737 150 T HA 0.520 4.902 4.350 0.053 0.000 0.296 150 T C 0.030 174.675 174.700 -0.091 0.000 0.922 150 T CA -0.026 62.056 62.100 -0.031 0.000 1.079 150 T CB -0.026 68.835 68.868 -0.012 0.000 0.892 150 T HN 0.576 nan 8.240 nan 0.000 0.514 151 T N 4.694 119.123 114.554 -0.208 0.000 2.863 151 T HA 0.472 4.854 4.350 0.053 0.000 0.285 151 T C -0.880 173.584 174.700 -0.393 0.000 1.009 151 T CA -0.771 61.215 62.100 -0.190 0.000 0.989 151 T CB 1.042 69.855 68.868 -0.092 0.000 1.004 151 T HN 0.731 nan 8.240 nan 0.000 0.455 152 H N 0.613 119.694 119.070 0.020 0.000 2.637 152 H HA 0.614 5.202 4.556 0.053 0.000 0.363 152 H C -1.104 174.234 175.328 0.016 0.000 1.131 152 H CA -0.580 55.484 56.048 0.028 0.000 1.183 152 H CB 2.030 31.807 29.762 0.025 0.000 1.637 152 H HN 0.268 nan 8.280 nan 0.000 0.531 153 V N 1.764 121.755 119.914 0.130 0.000 2.487 153 V HA 0.734 4.886 4.120 0.053 0.000 0.298 153 V C 0.423 176.560 176.094 0.073 0.000 1.028 153 V CA -0.320 62.025 62.300 0.074 0.000 0.860 153 V CB 1.540 33.390 31.823 0.044 0.000 0.991 153 V HN 1.094 nan 8.190 nan 0.000 0.427 154 G N 2.876 111.705 108.800 0.048 0.000 2.335 154 G HA2 0.436 4.428 3.960 0.053 0.000 0.291 154 G HA3 0.436 4.428 3.960 0.053 0.000 0.291 154 G C -1.534 173.370 174.900 0.006 0.000 1.261 154 G CA -0.452 44.668 45.100 0.033 0.000 0.871 154 G HN 0.508 nan 8.290 nan 0.000 0.491 155 V N 0.465 120.372 119.914 -0.010 0.000 2.686 155 V HA 0.661 4.813 4.120 0.053 0.000 0.295 155 V C 0.323 176.370 176.094 -0.079 0.000 1.057 155 V CA -0.028 62.247 62.300 -0.041 0.000 1.012 155 V CB 1.470 33.267 31.823 -0.044 0.000 1.006 155 V HN 0.793 nan 8.190 nan 0.000 0.477 156 T N 3.203 117.695 114.554 -0.103 0.000 2.841 156 T HA 0.648 5.030 4.350 0.053 0.000 0.283 156 T C -0.191 174.388 174.700 -0.202 0.000 1.000 156 T CA -0.286 61.735 62.100 -0.132 0.000 0.977 156 T CB 1.628 70.451 68.868 -0.075 0.000 0.979 156 T HN 0.919 nan 8.240 nan 0.000 0.446 157 A N 2.218 124.864 122.820 -0.290 0.000 2.289 157 A HA 0.650 5.002 4.320 0.053 0.000 0.298 157 A C 0.307 177.836 177.584 -0.091 0.000 1.208 157 A CA -0.456 51.371 52.037 -0.348 0.000 0.845 157 A CB 0.443 19.063 19.000 -0.634 0.000 1.125 157 A HN 0.633 nan 8.150 nan 0.000 0.517 158 S N 1.966 117.624 115.700 -0.070 0.000 2.566 158 S HA 0.541 5.043 4.470 0.053 0.000 0.324 158 S C -0.260 174.353 174.600 0.021 0.000 1.081 158 S CA -0.336 57.862 58.200 -0.002 0.000 1.105 158 S CB 0.492 63.683 63.200 -0.016 0.000 0.981 158 S HN 1.021 nan 8.310 nan 0.000 0.464 159 S N 3.246 118.962 115.700 0.026 0.000 2.501 159 S HA 0.386 4.888 4.470 0.053 0.000 0.301 159 S C 0.334 174.920 174.600 -0.023 0.000 1.096 159 S CA -0.592 57.602 58.200 -0.010 0.000 1.063 159 S CB 1.248 64.385 63.200 -0.105 0.000 1.042 159 S HN 0.700 nan 8.310 nan 0.000 0.494 160 D N 1.949 122.339 120.400 -0.017 0.000 2.371 160 D HA 0.110 4.782 4.640 0.053 0.000 0.221 160 D C 0.665 176.948 176.300 -0.029 0.000 0.986 160 D CA 0.850 54.844 54.000 -0.010 0.000 0.899 160 D CB 0.184 40.992 40.800 0.014 0.000 0.902 160 D HN 0.709 nan 8.370 nan 0.000 0.530 161 T N -3.864 110.641 114.554 -0.082 0.000 2.906 161 T HA 0.275 4.657 4.350 0.053 0.000 0.295 161 T C 0.506 175.140 174.700 -0.110 0.000 1.061 161 T CA -0.870 61.191 62.100 -0.063 0.000 1.000 161 T CB 1.268 70.088 68.868 -0.081 0.000 1.103 161 T HN -0.159 nan 8.240 nan 0.000 0.486 162 F N 0.356 120.165 119.950 -0.234 0.000 2.293 162 F HA 0.177 4.737 4.527 0.055 0.000 0.297 162 F C 0.931 176.404 175.800 -0.546 0.000 1.089 162 F CA 0.787 58.532 58.000 -0.424 0.000 1.377 162 F CB -0.163 38.505 39.000 -0.553 0.000 1.051 162 F HN 0.683 nan 8.300 nan 0.000 0.511 163 Y N 0.482 120.708 120.300 -0.123 0.000 2.414 163 Y HA 0.169 4.749 4.550 0.051 0.000 0.248 163 Y C -0.458 175.259 175.900 -0.305 0.000 1.054 163 Y CA 0.284 58.269 58.100 -0.192 0.000 1.156 163 Y CB -1.970 36.471 38.460 -0.032 0.000 1.051 163 Y HN -0.236 nan 8.280 nan 0.000 0.485 164 P HA -0.079 nan 4.420 nan 0.000 0.220 164 P C 1.370 178.418 177.300 -0.421 0.000 1.148 164 P CA 2.134 65.104 63.100 -0.217 0.000 0.803 164 P CB -0.139 31.491 31.700 -0.118 0.000 0.782 165 G N 0.066 108.527 108.800 -0.564 0.000 2.511 165 G HA2 -0.163 3.829 3.960 0.053 0.000 0.217 165 G HA3 -0.163 3.829 3.960 0.053 0.000 0.217 165 G C 1.310 175.814 174.900 -0.660 0.000 1.133 165 G CA 0.184 44.739 45.100 -0.909 0.000 0.792 165 G HN 0.367 nan 8.290 nan 0.000 0.539 166 Q N -0.287 119.079 119.800 -0.722 0.000 2.204 166 Q HA 0.227 4.599 4.340 0.053 0.000 0.209 166 Q C -0.112 175.528 176.000 -0.600 0.000 0.861 166 Q CA -0.281 54.820 55.803 -1.170 0.000 0.971 166 Q CB 0.498 28.412 28.738 -1.373 0.000 1.095 166 Q HN 0.507 nan 8.270 nan 0.000 0.486 167 E N 1.716 121.703 120.200 -0.356 0.000 2.297 167 E HA -0.218 4.164 4.350 0.053 0.000 0.228 167 E C -0.902 175.518 176.600 -0.301 0.000 1.213 167 E CA 0.205 56.449 56.400 -0.260 0.000 0.712 167 E CB -0.407 29.286 29.700 -0.012 0.000 1.202 167 E HN 0.388 nan 8.360 nan 0.000 0.376 168 R N -0.040 120.265 120.500 -0.324 0.000 2.308 168 R HA 0.211 4.583 4.340 0.053 0.000 0.305 168 R C 0.409 176.548 176.300 -0.267 0.000 1.053 168 R CA -0.135 55.862 56.100 -0.172 0.000 0.957 168 R CB 0.468 30.741 30.300 -0.045 0.000 1.022 168 R HN 0.182 nan 8.270 nan 0.000 0.461 169 Y N -0.497 119.829 120.300 0.043 0.000 2.462 169 Y HA 0.034 4.617 4.550 0.055 0.000 0.253 169 Y C 0.705 176.625 175.900 0.034 0.000 1.095 169 Y CA -0.091 58.029 58.100 0.035 0.000 1.283 169 Y CB 0.488 38.961 38.460 0.022 0.000 1.138 169 Y HN 0.509 nan 8.280 nan 0.000 0.522 170 D N 1.641 122.144 120.400 0.173 0.000 2.608 170 D HA 0.112 4.784 4.640 0.053 0.000 0.224 170 D C -0.098 176.248 176.300 0.077 0.000 1.123 170 D CA 0.264 54.337 54.000 0.121 0.000 1.030 170 D CB -0.241 40.633 40.800 0.122 0.000 1.093 170 D HN 0.258 nan 8.370 nan 0.000 0.497 171 T N -1.766 112.808 114.554 0.034 0.000 2.838 171 T HA 0.143 4.525 4.350 0.053 0.000 0.292 171 T C 0.886 175.590 174.700 0.006 0.000 1.113 171 T CA -0.839 61.237 62.100 -0.040 0.000 1.008 171 T CB 0.525 69.346 68.868 -0.079 0.000 1.259 171 T HN 0.078 nan 8.240 nan 0.000 0.520 172 Y N 1.775 122.009 120.300 -0.110 0.000 2.114 172 Y HA -0.154 4.430 4.550 0.056 0.000 0.282 172 Y C 2.671 178.551 175.900 -0.034 0.000 1.165 172 Y CA 2.793 60.852 58.100 -0.069 0.000 1.148 172 Y CB -0.525 37.885 38.460 -0.083 0.000 0.972 172 Y HN 0.755 nan 8.280 nan 0.000 0.504 173 S N -1.388 114.235 115.700 -0.129 0.000 2.439 173 S HA 0.189 4.691 4.470 0.053 0.000 0.224 173 S C 1.958 176.504 174.600 -0.090 0.000 1.029 173 S CA 0.646 58.738 58.200 -0.181 0.000 0.946 173 S CB -0.506 62.688 63.200 -0.011 0.000 0.797 173 S HN 1.035 nan 8.310 nan 0.000 0.504 174 G N 1.900 110.691 108.800 -0.014 0.000 2.184 174 G HA2 -0.294 3.698 3.960 0.053 0.000 0.264 174 G HA3 -0.294 3.698 3.960 0.053 0.000 0.264 174 G C 0.047 175.046 174.900 0.165 0.000 0.975 174 G CA 0.321 45.461 45.100 0.068 0.000 0.642 174 G HN 0.897 nan 8.290 nan 0.000 0.536 175 R N -0.977 119.588 120.500 0.109 0.000 2.832 175 R HA 0.828 5.200 4.340 0.053 0.000 0.271 175 R C -0.804 175.528 176.300 0.053 0.000 0.996 175 R CA -1.068 55.125 56.100 0.156 0.000 0.977 175 R CB 2.238 32.605 30.300 0.112 0.000 1.168 175 R HN 0.132 nan 8.270 nan 0.000 0.482 176 V N 1.821 121.776 119.914 0.069 0.000 2.555 176 V HA 0.251 4.403 4.120 0.053 0.000 0.302 176 V C 0.038 176.199 176.094 0.111 0.000 1.038 176 V CA -1.046 61.246 62.300 -0.012 0.000 0.887 176 V CB 1.969 33.680 31.823 -0.186 0.000 0.991 176 V HN 0.616 nan 8.190 nan 0.000 0.434 177 V N 5.495 125.495 119.914 0.144 0.000 2.872 177 V HA 0.099 4.251 4.120 0.053 0.000 0.307 177 V C 1.791 177.994 176.094 0.181 0.000 1.072 177 V CA 0.548 62.951 62.300 0.171 0.000 1.148 177 V CB 0.919 32.868 31.823 0.210 0.000 0.954 177 V HN 0.944 nan 8.190 nan 0.000 0.490 178 R N 2.772 123.350 120.500 0.130 0.000 2.159 178 R HA -0.291 4.081 4.340 0.053 0.000 0.249 178 R C 2.054 178.394 176.300 0.067 0.000 1.136 178 R CA 2.844 58.998 56.100 0.091 0.000 0.951 178 R CB -0.626 29.716 30.300 0.070 0.000 0.876 178 R HN 1.002 nan 8.270 nan 0.000 0.440 179 H N -1.154 117.892 119.070 -0.040 0.000 2.390 179 H HA -0.158 4.430 4.556 0.054 0.000 0.298 179 H C 1.165 176.294 175.328 -0.333 0.000 1.106 179 H CA 2.353 58.269 56.048 -0.220 0.000 1.297 179 H CB -0.129 29.430 29.762 -0.338 0.000 1.375 179 H HN 0.281 nan 8.280 nan 0.000 0.509 180 F N -0.017 119.950 119.950 0.028 0.000 2.727 180 F HA 0.224 4.783 4.527 0.054 0.000 0.302 180 F C 0.761 176.547 175.800 -0.023 0.000 1.097 180 F CA -0.227 57.764 58.000 -0.015 0.000 1.330 180 F CB 0.335 39.372 39.000 0.062 0.000 1.084 180 F HN -0.163 nan 8.300 nan 0.000 0.578 181 K N 0.638 121.111 120.400 0.121 0.000 2.383 181 K HA 0.280 4.632 4.320 0.053 0.000 0.286 181 K C 1.137 177.765 176.600 0.046 0.000 1.051 181 K CA 0.753 57.117 56.287 0.128 0.000 0.974 181 K CB 0.435 33.008 32.500 0.122 0.000 0.968 181 K HN 0.336 nan 8.250 nan 0.000 0.475 182 G N 1.750 110.596 108.800 0.076 0.000 2.184 182 G HA2 -0.357 3.635 3.960 0.053 0.000 0.264 182 G HA3 -0.357 3.635 3.960 0.053 0.000 0.264 182 G C 0.999 175.847 174.900 -0.087 0.000 0.975 182 G CA 0.857 45.956 45.100 -0.001 0.000 0.642 182 G HN 0.684 nan 8.290 nan 0.000 0.536 183 S N -0.487 115.160 115.700 -0.087 0.000 2.383 183 S HA 0.024 4.526 4.470 0.053 0.000 0.227 183 S C 2.292 176.709 174.600 -0.305 0.000 1.026 183 S CA 1.717 59.740 58.200 -0.295 0.000 0.981 183 S CB -0.282 62.877 63.200 -0.068 0.000 0.818 183 S HN 0.718 nan 8.310 nan 0.000 0.472 184 M N 1.536 121.179 119.600 0.071 0.000 2.117 184 M HA -0.128 4.384 4.480 0.053 0.000 0.262 184 M C 2.383 178.723 176.300 0.067 0.000 1.065 184 M CA 2.233 57.666 55.300 0.223 0.000 1.114 184 M CB -0.306 32.475 32.600 0.301 0.000 1.361 184 M HN 0.564 nan 8.290 nan 0.000 0.408 185 E N -0.082 120.122 120.200 0.006 0.000 2.153 185 E HA -0.259 4.123 4.350 0.053 0.000 0.194 185 E C 1.804 178.365 176.600 -0.065 0.000 0.988 185 E CA 1.507 57.899 56.400 -0.014 0.000 0.811 185 E CB -0.074 29.616 29.700 -0.017 0.000 0.746 185 E HN 0.637 nan 8.360 nan 0.000 0.466 186 E N -0.624 119.464 120.200 -0.187 0.000 2.107 186 E HA -0.137 4.245 4.350 0.053 0.000 0.191 186 E C 1.605 178.115 176.600 -0.151 0.000 0.982 186 E CA 0.926 57.175 56.400 -0.252 0.000 0.809 186 E CB -0.096 29.332 29.700 -0.454 0.000 0.756 186 E HN 0.453 nan 8.360 nan 0.000 0.459 187 W N 0.994 122.288 121.300 -0.010 0.000 2.388 187 W HA -0.150 4.542 4.660 0.053 0.000 0.294 187 W C 2.534 179.016 176.519 -0.061 0.000 1.212 187 W CA 0.560 57.877 57.345 -0.047 0.000 1.271 187 W CB -0.084 29.314 29.460 -0.103 0.000 1.126 187 W HN 0.184 nan 8.180 nan 0.000 0.535 188 Q N 1.035 120.923 119.800 0.146 0.000 2.124 188 Q HA -0.174 4.198 4.340 0.053 0.000 0.202 188 Q C 2.274 178.310 176.000 0.059 0.000 0.977 188 Q CA 2.030 57.877 55.803 0.073 0.000 0.850 188 Q CB -0.370 28.397 28.738 0.048 0.000 0.901 188 Q HN 0.190 nan 8.270 nan 0.000 0.429 189 A N 0.430 123.275 122.820 0.042 0.000 2.014 189 A HA -0.045 4.307 4.320 0.053 0.000 0.218 189 A C 1.867 179.478 177.584 0.045 0.000 1.163 189 A CA 1.073 53.127 52.037 0.027 0.000 0.652 189 A CB -0.315 18.685 19.000 -0.001 0.000 0.808 189 A HN 0.493 nan 8.150 nan 0.000 0.449 190 M N -1.104 118.543 119.600 0.079 0.000 2.618 190 M HA 0.152 4.664 4.480 0.053 0.000 0.240 190 M C 1.340 177.691 176.300 0.085 0.000 1.123 190 M CA 0.792 56.151 55.300 0.099 0.000 1.060 190 M CB 0.216 32.922 32.600 0.177 0.000 1.535 190 M HN 0.616 nan 8.290 nan 0.000 0.507 191 G N 0.266 109.110 108.800 0.073 0.000 2.176 191 G HA2 -0.211 3.781 3.960 0.053 0.000 0.253 191 G HA3 -0.211 3.781 3.960 0.053 0.000 0.253 191 G C 0.119 175.043 174.900 0.040 0.000 0.979 191 G CA -0.134 45.000 45.100 0.058 0.000 0.641 191 G HN 0.303 nan 8.290 nan 0.000 0.530 192 V N 1.982 121.920 119.914 0.039 0.000 2.617 192 V HA 0.148 4.300 4.120 0.053 0.000 0.304 192 V C 1.872 177.925 176.094 -0.067 0.000 1.040 192 V CA 1.300 63.583 62.300 -0.029 0.000 1.149 192 V CB 1.113 32.904 31.823 -0.053 0.000 0.914 192 V HN 0.402 nan 8.190 nan 0.000 0.487 193 M N 3.058 122.599 119.600 -0.097 0.000 2.287 193 M HA 0.119 4.631 4.480 0.053 0.000 0.266 193 M C 0.638 176.841 176.300 -0.161 0.000 1.079 193 M CA 0.966 56.194 55.300 -0.121 0.000 1.146 193 M CB 0.023 32.566 32.600 -0.095 0.000 1.374 193 M HN 0.967 nan 8.290 nan 0.000 0.435 194 N N -1.605 116.980 118.700 -0.191 0.000 3.046 194 N HA 0.166 4.938 4.740 0.053 0.000 0.243 194 N C -2.032 173.329 175.510 -0.248 0.000 1.452 194 N CA -0.654 52.287 53.050 -0.182 0.000 0.882 194 N CB 1.148 39.583 38.487 -0.087 0.000 1.425 194 N HN -0.104 nan 8.380 nan 0.000 0.517 195 Y N -0.254 120.005 120.300 -0.069 0.000 2.393 195 Y HA 0.497 5.079 4.550 0.054 0.000 0.341 195 Y C 0.277 176.136 175.900 -0.068 0.000 0.988 195 Y CA -0.204 57.843 58.100 -0.088 0.000 1.078 195 Y CB 1.624 40.016 38.460 -0.113 0.000 1.203 195 Y HN 0.815 nan 8.280 nan 0.000 0.453 196 E N 0.116 120.391 120.200 0.124 0.000 2.391 196 E HA 0.551 4.933 4.350 0.053 0.000 0.256 196 E C -0.939 175.692 176.600 0.052 0.000 0.975 196 E CA -0.718 55.727 56.400 0.074 0.000 0.881 196 E CB 1.230 30.958 29.700 0.046 0.000 1.728 196 E HN 0.440 nan 8.360 nan 0.000 0.446 197 M N -0.788 118.833 119.600 0.036 0.000 2.268 197 M HA 0.327 4.839 4.480 0.053 0.000 0.355 197 M C 0.063 176.370 176.300 0.012 0.000 0.938 197 M CA 0.225 55.538 55.300 0.022 0.000 1.025 197 M CB 0.762 33.379 32.600 0.028 0.000 1.773 197 M HN 0.494 nan 8.290 nan 0.000 0.613 198 E N -0.440 119.765 120.200 0.009 0.000 2.508 198 E HA 0.075 4.457 4.350 0.053 0.000 0.217 198 E C 1.807 178.401 176.600 -0.010 0.000 0.896 198 E CA 0.540 56.940 56.400 -0.000 0.000 1.118 198 E CB 0.470 30.172 29.700 0.003 0.000 1.133 198 E HN 0.312 nan 8.360 nan 0.000 0.526 199 S N 0.497 116.193 115.700 -0.007 0.000 2.428 199 S HA 0.014 4.516 4.470 0.053 0.000 0.230 199 S C 2.177 176.768 174.600 -0.015 0.000 1.014 199 S CA 0.721 58.913 58.200 -0.013 0.000 0.957 199 S CB -0.074 63.121 63.200 -0.009 0.000 0.784 199 S HN 0.210 nan 8.310 nan 0.000 0.499 200 A N 1.942 124.757 122.820 -0.009 0.000 1.877 200 A HA -0.041 4.311 4.320 0.053 0.000 0.216 200 A C 2.430 180.015 177.584 0.002 0.000 1.186 200 A CA 2.179 54.218 52.037 0.004 0.000 0.620 200 A CB -1.683 17.325 19.000 0.014 0.000 0.822 200 A HN 0.571 nan 8.150 nan 0.000 0.443 201 T N 0.012 114.558 114.554 -0.012 0.000 2.737 201 T HA -0.110 4.272 4.350 0.053 0.000 0.265 201 T C 1.874 176.492 174.700 -0.135 0.000 1.038 201 T CA 1.442 63.519 62.100 -0.039 0.000 1.144 201 T CB -0.430 68.424 68.868 -0.024 0.000 0.866 201 T HN 0.327 nan 8.240 nan 0.000 0.434 202 L N 1.085 122.235 121.223 -0.122 0.000 1.989 202 L HA -0.028 4.344 4.340 0.053 0.000 0.211 202 L C 2.176 178.948 176.870 -0.163 0.000 1.071 202 L CA 1.752 56.488 54.840 -0.174 0.000 0.749 202 L CB -0.732 41.263 42.059 -0.106 0.000 0.890 202 L HN 0.244 nan 8.230 nan 0.000 0.431 203 L N -1.500 119.677 121.223 -0.077 0.000 2.072 203 L HA -0.153 4.219 4.340 0.053 0.000 0.205 203 L C 2.358 179.225 176.870 -0.006 0.000 1.079 203 L CA 1.513 56.338 54.840 -0.025 0.000 0.752 203 L CB -1.070 40.996 42.059 0.012 0.000 0.906 203 L HN 0.273 nan 8.230 nan 0.000 0.436 204 T N 0.714 115.263 114.554 -0.009 0.000 2.708 204 T HA -0.220 4.162 4.350 0.053 0.000 0.266 204 T C 1.855 176.463 174.700 -0.154 0.000 1.037 204 T CA 1.980 64.095 62.100 0.025 0.000 1.146 204 T CB -0.229 68.674 68.868 0.058 0.000 0.865 204 T HN 0.444 nan 8.240 nan 0.000 0.435 205 M N -0.122 119.257 119.600 -0.368 0.000 2.296 205 M HA 0.024 4.536 4.480 0.053 0.000 0.265 205 M C 2.165 178.198 176.300 -0.445 0.000 1.064 205 M CA 1.407 56.256 55.300 -0.752 0.000 1.109 205 M CB -0.882 30.797 32.600 -1.536 0.000 1.396 205 M HN 0.172 nan 8.290 nan 0.000 0.430 206 C N 1.160 120.294 119.300 -0.277 0.000 2.505 206 C HA 0.265 4.757 4.460 0.053 0.000 0.279 206 C C 3.192 178.163 174.990 -0.032 0.000 1.316 206 C CA 0.859 59.786 59.018 -0.151 0.000 1.720 206 C CB -0.861 26.815 27.740 -0.106 0.000 2.050 206 C HN 0.751 nan 8.230 nan 0.000 0.493 207 A N 0.866 123.703 122.820 0.029 0.000 2.121 207 A HA -0.080 4.272 4.320 0.053 0.000 0.218 207 A C 2.091 179.774 177.584 0.166 0.000 1.154 207 A CA 1.864 53.991 52.037 0.149 0.000 0.679 207 A CB -0.481 18.681 19.000 0.270 0.000 0.795 207 A HN 0.692 nan 8.150 nan 0.000 0.458 208 S N -1.888 113.792 115.700 -0.034 0.000 2.556 208 S HA 0.163 4.665 4.470 0.053 0.000 0.216 208 S C 0.936 175.498 174.600 -0.065 0.000 0.970 208 S CA 0.159 58.256 58.200 -0.171 0.000 0.912 208 S CB 0.070 62.976 63.200 -0.491 0.000 0.790 208 S HN 0.618 nan 8.310 nan 0.000 0.504 209 Q N 0.161 119.943 119.800 -0.030 0.000 2.093 209 Q HA 0.348 4.720 4.340 0.053 0.000 0.217 209 Q C 0.789 176.805 176.000 0.026 0.000 0.785 209 Q CA 0.106 55.908 55.803 -0.001 0.000 1.038 209 Q CB 1.107 29.833 28.738 -0.020 0.000 1.190 209 Q HN 0.632 nan 8.270 nan 0.000 0.468 210 G N 1.414 110.240 108.800 0.043 0.000 2.148 210 G HA2 -0.279 3.713 3.960 0.053 0.000 0.254 210 G HA3 -0.279 3.713 3.960 0.053 0.000 0.254 210 G C 0.014 174.954 174.900 0.068 0.000 0.981 210 G CA 0.129 45.263 45.100 0.057 0.000 0.670 210 G HN 0.256 nan 8.290 nan 0.000 0.528 211 L N 0.246 121.513 121.223 0.073 0.000 2.334 211 L HA 0.559 4.931 4.340 0.053 0.000 0.277 211 L C 1.123 178.068 176.870 0.125 0.000 1.075 211 L CA -0.963 53.953 54.840 0.125 0.000 0.804 211 L CB 0.929 43.091 42.059 0.171 0.000 1.174 211 L HN 0.065 nan 8.230 nan 0.000 0.438 212 R N 2.278 122.861 120.500 0.140 0.000 2.308 212 R HA 0.680 5.052 4.340 0.053 0.000 0.305 212 R C -0.552 175.843 176.300 0.159 0.000 1.053 212 R CA -0.393 55.776 56.100 0.116 0.000 0.957 212 R CB 1.151 31.495 30.300 0.074 0.000 1.022 212 R HN 0.716 nan 8.270 nan 0.000 0.461 213 A N 1.743 124.634 122.820 0.118 0.000 2.393 213 A HA 0.756 5.108 4.320 0.053 0.000 0.306 213 A C -0.521 177.104 177.584 0.069 0.000 1.050 213 A CA -0.642 51.466 52.037 0.118 0.000 0.724 213 A CB 2.064 21.109 19.000 0.076 0.000 1.248 213 A HN 0.762 nan 8.150 nan 0.000 0.424 214 G N -0.016 108.821 108.800 0.062 0.000 2.537 214 G HA2 0.681 4.673 3.960 0.053 0.000 0.308 214 G HA3 0.681 4.673 3.960 0.053 0.000 0.308 214 G C -1.062 173.855 174.900 0.030 0.000 1.237 214 G CA -0.591 44.527 45.100 0.031 0.000 0.968 214 G HN 1.048 nan 8.290 nan 0.000 0.481 215 M N 1.512 121.122 119.600 0.015 0.000 2.271 215 M HA 0.714 5.226 4.480 0.053 0.000 0.285 215 M C -1.798 174.505 176.300 0.006 0.000 1.059 215 M CA -0.875 54.433 55.300 0.013 0.000 0.940 215 M CB 1.851 34.457 32.600 0.010 0.000 1.636 215 M HN 0.757 nan 8.290 nan 0.000 0.460 216 V N 3.737 123.654 119.914 0.006 0.000 3.049 216 V HA 1.057 5.209 4.120 0.053 0.000 0.309 216 V C -1.870 174.228 176.094 0.007 0.000 1.148 216 V CA 0.221 62.523 62.300 0.002 0.000 0.990 216 V CB 2.198 34.015 31.823 -0.009 0.000 1.039 216 V HN 1.340 nan 8.190 nan 0.000 0.430 217 A N 3.058 125.885 122.820 0.012 0.000 2.589 217 A HA 0.859 5.211 4.320 0.053 0.000 0.296 217 A C -0.373 177.228 177.584 0.028 0.000 1.062 217 A CA -0.078 51.970 52.037 0.018 0.000 0.686 217 A CB 1.643 20.654 19.000 0.019 0.000 1.282 217 A HN 1.733 nan 8.150 nan 0.000 0.404 218 G N 0.067 108.887 108.800 0.033 0.000 2.356 218 G HA2 0.528 4.520 3.960 0.053 0.000 0.298 218 G HA3 0.528 4.520 3.960 0.053 0.000 0.298 218 G C -0.447 174.476 174.900 0.038 0.000 1.145 218 G CA -0.360 44.768 45.100 0.046 0.000 0.850 218 G HN 1.023 nan 8.290 nan 0.000 0.487 219 V N 3.863 123.800 119.914 0.039 0.000 2.405 219 V HA 0.073 4.225 4.120 0.053 0.000 0.264 219 V C 1.343 177.452 176.094 0.025 0.000 1.048 219 V CA 0.046 62.362 62.300 0.026 0.000 0.966 219 V CB 0.440 32.272 31.823 0.015 0.000 1.015 219 V HN 0.760 nan 8.190 nan 0.000 0.477 220 I N 3.374 123.962 120.570 0.029 0.000 3.968 220 I HA 0.478 4.680 4.170 0.053 0.000 0.328 220 I C 0.310 176.446 176.117 0.031 0.000 1.290 220 I CA 0.392 61.709 61.300 0.029 0.000 1.163 220 I CB 0.797 38.817 38.000 0.033 0.000 1.024 220 I HN 0.415 nan 8.210 nan 0.000 0.413 221 V N 1.079 121.012 119.914 0.030 0.000 3.077 221 V HA 0.421 4.573 4.120 0.053 0.000 0.299 221 V C -1.819 174.284 176.094 0.015 0.000 1.276 221 V CA -0.644 61.672 62.300 0.028 0.000 0.993 221 V CB 2.360 34.209 31.823 0.043 0.000 1.076 221 V HN 0.349 nan 8.190 nan 0.000 0.434 222 N N 4.502 123.208 118.700 0.010 0.000 2.417 222 N HA 0.402 5.174 4.740 0.053 0.000 0.274 222 N C 0.553 176.071 175.510 0.013 0.000 0.987 222 N CA -0.586 52.463 53.050 -0.001 0.000 0.912 222 N CB 1.801 40.280 38.487 -0.013 0.000 1.177 222 N HN 0.607 nan 8.380 nan 0.000 0.490 223 R N 0.951 121.464 120.500 0.021 0.000 2.235 223 R HA -0.033 4.339 4.340 0.053 0.000 0.213 223 R C 1.442 177.768 176.300 0.043 0.000 1.059 223 R CA 0.899 57.023 56.100 0.041 0.000 0.997 223 R CB -0.776 29.571 30.300 0.079 0.000 0.884 223 R HN 0.693 nan 8.270 nan 0.000 0.462 224 T N -1.761 112.810 114.554 0.029 0.000 3.113 224 T HA -0.037 4.345 4.350 0.053 0.000 0.263 224 T C 1.377 176.093 174.700 0.027 0.000 1.143 224 T CA 0.754 62.872 62.100 0.029 0.000 1.090 224 T CB 0.099 68.979 68.868 0.020 0.000 0.922 224 T HN 0.298 nan 8.240 nan 0.000 0.521 225 Q N -0.443 119.372 119.800 0.026 0.000 2.288 225 Q HA 0.360 4.732 4.340 0.053 0.000 0.256 225 Q C 0.378 176.396 176.000 0.030 0.000 0.835 225 Q CA -0.079 55.739 55.803 0.025 0.000 0.958 225 Q CB 1.085 29.834 28.738 0.019 0.000 1.125 225 Q HN 0.598 nan 8.270 nan 0.000 0.513 226 Q N -0.443 119.378 119.800 0.035 0.000 2.646 226 Q HA 0.102 4.474 4.340 0.053 0.000 0.260 226 Q C -0.795 175.229 176.000 0.040 0.000 0.975 226 Q CA -0.009 55.818 55.803 0.039 0.000 0.936 226 Q CB 1.579 30.338 28.738 0.036 0.000 1.591 226 Q HN 0.054 nan 8.270 nan 0.000 0.412 227 E N 1.870 122.099 120.200 0.050 0.000 2.079 227 E HA 0.110 4.492 4.350 0.053 0.000 0.191 227 E C 0.269 176.901 176.600 0.052 0.000 0.961 227 E CA 0.400 56.822 56.400 0.036 0.000 0.823 227 E CB 0.524 30.263 29.700 0.064 0.000 0.789 227 E HN 0.400 nan 8.360 nan 0.000 0.459 228 I N 3.097 123.724 120.570 0.095 0.000 2.342 228 I HA 0.205 4.407 4.170 0.053 0.000 0.291 228 I C -2.303 173.872 176.117 0.097 0.000 1.010 228 I CA -3.168 58.211 61.300 0.133 0.000 1.308 228 I CB 0.170 38.254 38.000 0.140 0.000 1.400 228 I HN -0.188 nan 8.210 nan 0.000 0.488 229 P HA 0.051 nan 4.420 nan 0.000 0.268 229 P C -0.166 177.165 177.300 0.051 0.000 1.205 229 P CA -0.164 62.978 63.100 0.071 0.000 0.771 229 P CB 0.497 32.243 31.700 0.078 0.000 0.858 230 N N 2.013 120.735 118.700 0.037 0.000 2.422 230 N HA 0.142 4.914 4.740 0.053 0.000 0.264 230 N C 1.025 176.546 175.510 0.018 0.000 1.063 230 N CA -0.140 52.925 53.050 0.027 0.000 0.959 230 N CB 1.109 39.609 38.487 0.022 0.000 1.087 230 N HN 0.295 nan 8.380 nan 0.000 0.483 231 A N 3.785 126.613 122.820 0.014 0.000 2.019 231 A HA -0.088 4.264 4.320 0.053 0.000 0.219 231 A C 1.201 178.787 177.584 0.002 0.000 1.164 231 A CA 1.107 53.147 52.037 0.005 0.000 0.644 231 A CB -0.055 18.946 19.000 0.002 0.000 0.805 231 A HN 0.696 nan 8.150 nan 0.000 0.449 232 E N -0.379 119.824 120.200 0.004 0.000 2.301 232 E HA 0.049 4.431 4.350 0.053 0.000 0.195 232 E C 0.409 177.009 176.600 -0.000 0.000 1.171 232 E CA 0.492 56.892 56.400 0.001 0.000 1.142 232 E CB -0.270 29.431 29.700 0.002 0.000 1.218 232 E HN 0.411 nan 8.360 nan 0.000 0.448 233 T N -1.460 113.094 114.554 0.000 0.000 3.502 233 T HA 0.181 4.563 4.350 0.053 0.000 0.310 233 T C 0.983 175.682 174.700 -0.003 0.000 0.902 233 T CA -0.177 61.921 62.100 -0.003 0.000 0.964 233 T CB 0.000 68.868 68.868 -0.001 0.000 1.200 233 T HN -0.005 nan 8.240 nan 0.000 0.599 234 M N 0.493 120.092 119.600 -0.001 0.000 2.357 234 M HA 0.333 4.845 4.480 0.053 0.000 0.266 234 M C 1.873 178.171 176.300 -0.002 0.000 1.095 234 M CA 1.048 56.349 55.300 0.001 0.000 1.156 234 M CB 0.284 32.884 32.600 -0.000 0.000 1.365 234 M HN -0.087 nan 8.290 nan 0.000 0.447 235 K N 0.012 120.408 120.400 -0.007 0.000 2.296 235 K HA -0.032 4.320 4.320 0.053 0.000 0.200 235 K C 1.781 178.376 176.600 -0.007 0.000 1.048 235 K CA 0.961 57.242 56.287 -0.009 0.000 0.966 235 K CB -0.256 32.236 32.500 -0.013 0.000 0.754 235 K HN 0.457 nan 8.250 nan 0.000 0.466 236 Q N 0.009 119.801 119.800 -0.012 0.000 2.079 236 Q HA -0.101 4.271 4.340 0.053 0.000 0.200 236 Q C 2.140 178.128 176.000 -0.019 0.000 0.974 236 Q CA 2.053 57.842 55.803 -0.023 0.000 0.840 236 Q CB -0.274 28.442 28.738 -0.036 0.000 0.898 236 Q HN 0.289 nan 8.270 nan 0.000 0.430 237 T N -0.381 114.170 114.554 -0.004 0.000 3.014 237 T HA -0.090 4.292 4.350 0.053 0.000 0.263 237 T C 1.652 176.385 174.700 0.054 0.000 1.078 237 T CA 0.745 62.859 62.100 0.023 0.000 1.135 237 T CB -0.000 68.879 68.868 0.019 0.000 0.895 237 T HN 0.273 nan 8.240 nan 0.000 0.480 238 E N 0.792 121.010 120.200 0.030 0.000 2.047 238 E HA -0.113 4.269 4.350 0.053 0.000 0.191 238 E C 2.301 178.920 176.600 0.032 0.000 0.987 238 E CA 1.538 57.952 56.400 0.023 0.000 0.799 238 E CB -0.150 29.551 29.700 0.002 0.000 0.752 238 E HN 0.715 nan 8.360 nan 0.000 0.449 239 S N -0.506 115.215 115.700 0.036 0.000 2.474 239 S HA -0.160 4.342 4.470 0.053 0.000 0.235 239 S C 1.773 176.428 174.600 0.090 0.000 0.997 239 S CA 1.038 59.261 58.200 0.039 0.000 0.949 239 S CB -0.355 62.861 63.200 0.026 0.000 0.766 239 S HN 0.315 nan 8.310 nan 0.000 0.517 240 H N 2.135 121.196 119.070 -0.015 0.000 2.333 240 H HA 0.332 4.920 4.556 0.053 0.000 0.302 240 H C 2.326 177.646 175.328 -0.013 0.000 1.075 240 H CA 1.448 57.489 56.048 -0.012 0.000 1.348 240 H CB -0.745 29.012 29.762 -0.008 0.000 1.393 240 H HN 0.465 nan 8.280 nan 0.000 0.509 241 A N -0.271 122.575 122.820 0.043 0.000 1.929 241 A HA -0.066 4.286 4.320 0.053 0.000 0.216 241 A C 2.665 180.228 177.584 -0.035 0.000 1.176 241 A CA 1.358 53.384 52.037 -0.019 0.000 0.628 241 A CB -0.814 18.195 19.000 0.014 0.000 0.816 241 A HN 0.289 nan 8.150 nan 0.000 0.444 242 V N 0.036 119.938 119.914 -0.019 0.000 2.332 242 V HA -0.281 3.871 4.120 0.053 0.000 0.248 242 V C 2.555 178.623 176.094 -0.042 0.000 1.055 242 V CA 2.504 64.787 62.300 -0.029 0.000 1.038 242 V CB -0.599 31.208 31.823 -0.025 0.000 0.651 242 V HN 0.560 nan 8.190 nan 0.000 0.450 243 K N -0.069 120.300 120.400 -0.051 0.000 2.032 243 K HA -0.120 4.232 4.320 0.053 0.000 0.209 243 K C 1.840 178.390 176.600 -0.084 0.000 1.048 243 K CA 1.659 57.907 56.287 -0.066 0.000 0.927 243 K CB -0.404 32.050 32.500 -0.077 0.000 0.712 243 K HN 0.416 nan 8.250 nan 0.000 0.441 244 I N -0.548 119.954 120.570 -0.113 0.000 2.252 244 I HA -0.243 3.959 4.170 0.053 0.000 0.245 244 I C 2.122 178.198 176.117 -0.069 0.000 1.102 244 I CA 0.794 62.031 61.300 -0.106 0.000 1.385 244 I CB -0.159 37.763 38.000 -0.130 0.000 1.064 244 I HN 0.015 nan 8.210 nan 0.000 0.414 245 V N 0.121 120.003 119.914 -0.054 0.000 2.427 245 V HA -0.196 3.956 4.120 0.053 0.000 0.248 245 V C 2.329 178.401 176.094 -0.037 0.000 1.051 245 V CA 1.651 63.928 62.300 -0.039 0.000 1.048 245 V CB 0.148 31.956 31.823 -0.025 0.000 0.666 245 V HN 0.220 nan 8.190 nan 0.000 0.456 246 V N 0.101 119.992 119.914 -0.039 0.000 2.427 246 V HA -0.170 3.982 4.120 0.053 0.000 0.248 246 V C 2.528 178.600 176.094 -0.036 0.000 1.051 246 V CA 2.171 64.451 62.300 -0.034 0.000 1.048 246 V CB -0.575 31.229 31.823 -0.032 0.000 0.666 246 V HN 0.657 nan 8.190 nan 0.000 0.456 247 E N 0.777 120.951 120.200 -0.043 0.000 2.152 247 E HA -0.086 4.296 4.350 0.053 0.000 0.192 247 E C 2.081 178.654 176.600 -0.045 0.000 0.983 247 E CA 1.400 57.774 56.400 -0.044 0.000 0.818 247 E CB -0.354 29.315 29.700 -0.052 0.000 0.758 247 E HN 0.497 nan 8.360 nan 0.000 0.467 248 A N 0.720 123.512 122.820 -0.048 0.000 1.930 248 A HA 0.056 4.408 4.320 0.053 0.000 0.217 248 A C 2.419 179.977 177.584 -0.043 0.000 1.175 248 A CA 1.711 53.718 52.037 -0.049 0.000 0.627 248 A CB -0.882 18.089 19.000 -0.049 0.000 0.815 248 A HN 0.354 nan 8.150 nan 0.000 0.443 249 A N -0.280 122.517 122.820 -0.038 0.000 1.933 249 A HA -0.171 4.181 4.320 0.053 0.000 0.218 249 A C 2.234 179.797 177.584 -0.035 0.000 1.175 249 A CA 1.524 53.538 52.037 -0.037 0.000 0.628 249 A CB -0.493 18.486 19.000 -0.034 0.000 0.814 249 A HN 0.519 nan 8.150 nan 0.000 0.444 250 R N -0.665 119.815 120.500 -0.033 0.000 2.083 250 R HA -0.130 4.242 4.340 0.053 0.000 0.237 250 R C 2.256 178.538 176.300 -0.030 0.000 1.137 250 R CA 1.817 57.900 56.100 -0.029 0.000 0.951 250 R CB -0.246 30.038 30.300 -0.027 0.000 0.851 250 R HN 0.504 nan 8.270 nan 0.000 0.434 251 R N 0.020 120.499 120.500 -0.035 0.000 2.280 251 R HA -0.006 4.366 4.340 0.053 0.000 0.207 251 R C 1.584 177.862 176.300 -0.038 0.000 1.043 251 R CA 0.624 56.701 56.100 -0.037 0.000 1.006 251 R CB 0.110 30.383 30.300 -0.045 0.000 0.885 251 R HN 0.218 nan 8.270 nan 0.000 0.467 252 L N 0.144 121.344 121.223 -0.038 0.000 2.693 252 L HA 0.201 4.573 4.340 0.053 0.000 0.235 252 L C 0.474 177.324 176.870 -0.033 0.000 1.127 252 L CA -0.252 54.566 54.840 -0.037 0.000 0.914 252 L CB 0.207 42.242 42.059 -0.041 0.000 1.193 252 L HN 0.043 nan 8.230 nan 0.000 0.502 253 L N 0.000 121.204 121.223 -0.031 0.000 2.949 253 L HA 0.000 4.372 4.340 0.053 0.000 0.249 253 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 253 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502