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 2rc8_1_A DATA FIRST_RESID 4 DATA SEQUENCE KLHLRVVTLI EHPFVFTREV DDEGLCPAGQ LcLDPMTNDS SMLDRLFSSL DATA SEQUENCE HSSNDTVPIK FKKCcYGYCI DLLEQLAEDM NFDFDLYIVG DGKYGAWKNG DATA SEQUENCE HWTGLVGDLL SGTANMAVTS FSINTARSQV IDFTSPFFST SLGILVRTRG DATA SEQUENCE TELSGIHDPK LHHPSQGFRF GTVRESSAED YVRQSFPEMH EYMRRYNVPA DATA SEQUENCE TPDGVQYLKN DPEKLDAFIM DKALLDYEVS IDADCKLLTV GKPFAIEGYG DATA SEQUENCE IGLPPNSPLT SNISELISQY KSHGFMDVLH DKWY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.667 176.600 0.112 0.000 0.988 4 K CA 0.000 56.339 56.287 0.086 0.000 0.838 4 K CB 0.000 32.544 32.500 0.074 0.000 1.064 5 L N 3.218 124.524 121.223 0.138 0.000 2.452 5 L HA 0.238 4.579 4.340 0.001 0.000 0.267 5 L C 0.174 177.151 176.870 0.179 0.000 1.188 5 L CA -0.176 54.744 54.840 0.133 0.000 0.821 5 L CB 0.439 42.555 42.059 0.095 0.000 1.102 5 L HN 0.650 nan 8.230 nan 0.000 0.470 6 H N 2.551 121.657 119.070 0.060 0.000 2.489 6 H HA 0.648 5.204 4.556 0.001 0.000 0.343 6 H C -1.218 174.119 175.328 0.015 0.000 1.086 6 H CA -0.489 55.597 56.048 0.064 0.000 1.198 6 H CB 1.212 30.994 29.762 0.033 0.000 1.490 6 H HN 0.346 nan 8.280 nan 0.000 0.504 7 L N 4.923 125.961 121.223 -0.309 0.000 2.438 7 L HA 0.445 4.786 4.340 0.001 0.000 0.270 7 L C -0.426 176.370 176.870 -0.124 0.000 0.972 7 L CA -0.845 53.887 54.840 -0.180 0.000 0.831 7 L CB 2.197 44.046 42.059 -0.349 0.000 1.273 7 L HN 0.532 nan 8.230 nan 0.000 0.405 8 R N 2.318 122.812 120.500 -0.009 0.000 2.221 8 R HA 0.593 4.933 4.340 0.001 0.000 0.327 8 R C -1.283 175.054 176.300 0.062 0.000 1.033 8 R CA -0.385 55.736 56.100 0.034 0.000 0.887 8 R CB 1.176 31.523 30.300 0.079 0.000 1.057 8 R HN 0.430 nan 8.270 nan 0.000 0.455 9 V N 5.661 125.613 119.914 0.062 0.000 2.435 9 V HA 0.311 4.432 4.120 0.001 0.000 0.290 9 V C -0.329 175.689 176.094 -0.127 0.000 1.030 9 V CA -0.765 61.513 62.300 -0.036 0.000 0.881 9 V CB 1.592 33.352 31.823 -0.106 0.000 0.983 9 V HN 0.565 nan 8.190 nan 0.000 0.445 10 V N 4.730 124.474 119.914 -0.283 0.000 2.532 10 V HA 0.762 4.883 4.120 0.001 0.000 0.295 10 V C 0.101 175.928 176.094 -0.445 0.000 1.041 10 V CA 0.386 62.282 62.300 -0.673 0.000 0.926 10 V CB 2.062 33.497 31.823 -0.647 0.000 0.992 10 V HN 1.058 nan 8.190 nan 0.000 0.457 11 T N 5.552 119.833 114.554 -0.455 0.000 2.831 11 T HA 0.674 5.024 4.350 0.001 0.000 0.287 11 T C -1.523 172.972 174.700 -0.342 0.000 1.070 11 T CA -0.574 61.331 62.100 -0.325 0.000 1.010 11 T CB 1.535 70.273 68.868 -0.217 0.000 1.264 11 T HN 0.780 nan 8.240 nan 0.000 0.532 12 L N 2.285 123.318 121.223 -0.318 0.000 2.464 12 L HA 0.587 4.928 4.340 0.001 0.000 0.266 12 L C -1.284 175.418 176.870 -0.281 0.000 0.965 12 L CA -1.055 53.568 54.840 -0.362 0.000 0.833 12 L CB 1.542 43.242 42.059 -0.599 0.000 1.296 12 L HN 0.528 nan 8.230 nan 0.000 0.405 13 I N 3.618 124.046 120.570 -0.236 0.000 2.436 13 I HA 0.299 4.469 4.170 0.001 0.000 0.289 13 I C -0.059 175.922 176.117 -0.226 0.000 1.083 13 I CA 0.273 61.456 61.300 -0.195 0.000 1.372 13 I CB 0.519 38.437 38.000 -0.137 0.000 1.408 13 I HN 0.586 nan 8.210 nan 0.000 0.516 14 E N 5.486 125.554 120.200 -0.220 0.000 2.404 14 E HA 0.296 4.647 4.350 0.001 0.000 0.298 14 E C -1.096 175.355 176.600 -0.249 0.000 0.908 14 E CA -0.442 55.839 56.400 -0.197 0.000 0.808 14 E CB 0.843 30.514 29.700 -0.049 0.000 1.380 14 E HN 0.570 nan 8.360 nan 0.000 0.392 15 H N 4.671 123.430 119.070 -0.520 0.000 2.732 15 H HA 0.202 4.758 4.556 0.001 0.000 0.351 15 H C -1.643 173.200 175.328 -0.810 0.000 1.090 15 H CA -1.886 53.584 56.048 -0.963 0.000 1.431 15 H CB 1.061 30.368 29.762 -0.758 0.000 1.447 15 H HN 0.357 nan 8.280 nan 0.000 0.582 16 P HA 0.044 nan 4.420 nan 0.000 0.259 16 P C 0.117 176.785 177.300 -1.053 0.000 1.530 16 P CA 0.149 62.486 63.100 -1.271 0.000 1.022 16 P CB -0.042 30.838 31.700 -1.367 0.000 1.514 17 F N 0.043 119.613 119.950 -0.633 0.000 2.187 17 F HA 0.020 4.547 4.527 0.001 0.000 0.295 17 F C 1.211 176.747 175.800 -0.439 0.000 1.091 17 F CA 1.023 58.749 58.000 -0.457 0.000 1.308 17 F CB 0.095 38.870 39.000 -0.375 0.000 1.030 17 F HN -0.274 nan 8.300 nan 0.000 0.487 18 V N -0.165 119.539 119.914 -0.350 0.000 2.711 18 V HA 0.310 4.431 4.120 0.001 0.000 0.304 18 V C -1.059 174.768 176.094 -0.445 0.000 1.097 18 V CA -0.991 61.115 62.300 -0.323 0.000 0.906 18 V CB 1.935 33.639 31.823 -0.198 0.000 1.015 18 V HN -0.149 nan 8.190 nan 0.000 0.427 19 F N 1.612 121.198 119.950 -0.606 0.000 2.598 19 F HA 0.861 5.388 4.527 0.001 0.000 0.327 19 F C 0.571 176.061 175.800 -0.516 0.000 1.057 19 F CA -0.598 57.005 58.000 -0.661 0.000 0.957 19 F CB 2.470 40.596 39.000 -1.455 0.000 1.278 19 F HN 0.544 nan 8.300 nan 0.000 0.484 20 T N -0.696 113.860 114.554 0.003 0.000 2.907 20 T HA 0.889 5.240 4.350 0.001 0.000 0.292 20 T C -0.812 174.032 174.700 0.240 0.000 1.043 20 T CA -1.027 61.140 62.100 0.112 0.000 1.003 20 T CB 2.592 71.516 68.868 0.093 0.000 1.084 20 T HN 0.893 nan 8.240 nan 0.000 0.483 21 R N 0.074 120.733 120.500 0.265 0.000 2.795 21 R HA 0.681 5.022 4.340 0.001 0.000 0.268 21 R C -1.130 175.258 176.300 0.147 0.000 1.041 21 R CA -1.103 55.125 56.100 0.214 0.000 0.927 21 R CB 0.867 31.306 30.300 0.232 0.000 1.235 21 R HN 0.441 nan 8.270 nan 0.000 0.463 22 E N 1.157 121.421 120.200 0.107 0.000 2.392 22 E HA 0.125 4.475 4.350 0.001 0.000 0.259 22 E C 0.384 177.029 176.600 0.075 0.000 1.108 22 E CA -0.295 56.154 56.400 0.081 0.000 0.916 22 E CB 1.030 30.765 29.700 0.058 0.000 0.989 22 E HN 0.467 nan 8.360 nan 0.000 0.432 23 V N -0.709 119.245 119.914 0.067 0.000 3.096 23 V HA 0.084 4.205 4.120 0.001 0.000 0.306 23 V C 0.442 176.559 176.094 0.040 0.000 1.088 23 V CA -0.747 61.589 62.300 0.059 0.000 1.129 23 V CB 0.552 32.409 31.823 0.057 0.000 1.014 23 V HN 0.665 nan 8.190 nan 0.000 0.486 24 D N 1.126 121.545 120.400 0.032 0.000 2.447 24 D HA 0.141 4.782 4.640 0.001 0.000 0.265 24 D C 0.649 176.959 176.300 0.017 0.000 1.250 24 D CA -0.119 53.892 54.000 0.019 0.000 1.046 24 D CB 0.176 40.984 40.800 0.013 0.000 1.095 24 D HN 0.509 nan 8.370 nan 0.000 0.555 25 D N -1.123 119.283 120.400 0.011 0.000 2.158 25 D HA -0.156 4.485 4.640 0.001 0.000 0.197 25 D C 1.190 177.496 176.300 0.010 0.000 0.995 25 D CA 1.323 55.328 54.000 0.008 0.000 0.846 25 D CB -0.031 40.772 40.800 0.005 0.000 0.941 25 D HN 0.636 nan 8.370 nan 0.000 0.456 26 E N -0.813 119.395 120.200 0.012 0.000 2.451 26 E HA 0.218 4.568 4.350 0.001 0.000 0.194 26 E C 1.123 177.735 176.600 0.021 0.000 1.027 26 E CA 0.471 56.879 56.400 0.014 0.000 0.914 26 E CB 0.002 29.710 29.700 0.013 0.000 1.054 26 E HN 0.163 nan 8.360 nan 0.000 0.461 27 G N 1.275 110.090 108.800 0.024 0.000 2.153 27 G HA2 -0.297 3.664 3.960 0.001 0.000 0.252 27 G HA3 -0.297 3.664 3.960 0.001 0.000 0.252 27 G C -0.138 174.787 174.900 0.043 0.000 0.994 27 G CA 0.736 45.856 45.100 0.033 0.000 0.698 27 G HN 0.388 nan 8.290 nan 0.000 0.521 28 L N -0.851 120.395 121.223 0.038 0.000 2.335 28 L HA 0.876 5.217 4.340 0.001 0.000 0.268 28 L C 0.117 177.015 176.870 0.046 0.000 1.016 28 L CA -0.779 54.086 54.840 0.042 0.000 0.805 28 L CB 2.064 44.142 42.059 0.031 0.000 1.311 28 L HN 0.242 nan 8.230 nan 0.000 0.456 29 C N 2.706 122.036 119.300 0.051 0.000 3.445 29 C HA 0.329 4.790 4.460 0.001 0.000 0.213 29 C C -1.471 173.545 174.990 0.043 0.000 1.319 29 C CA -0.560 58.492 59.018 0.057 0.000 1.402 29 C CB -0.118 27.678 27.740 0.093 0.000 1.819 29 C HN 0.712 nan 8.230 nan 0.000 0.491 30 P HA -0.133 nan 4.420 nan 0.000 0.217 30 P C 1.220 178.527 177.300 0.012 0.000 1.148 30 P CA 1.551 64.657 63.100 0.011 0.000 0.828 30 P CB 0.286 31.982 31.700 -0.007 0.000 0.783 31 A N -2.081 120.738 122.820 -0.002 0.000 2.465 31 A HA 0.590 4.911 4.320 0.001 0.000 0.255 31 A C 1.031 178.653 177.584 0.063 0.000 1.274 31 A CA 0.581 52.616 52.037 -0.004 0.000 0.920 31 A CB -0.047 18.897 19.000 -0.093 0.000 1.033 31 A HN 0.306 nan 8.150 nan 0.000 0.516 32 G N -1.241 107.620 108.800 0.102 0.000 2.827 32 G HA2 0.501 4.462 3.960 0.001 0.000 0.202 32 G HA3 0.501 4.462 3.960 0.001 0.000 0.202 32 G C -1.708 173.297 174.900 0.174 0.000 1.185 32 G CA -0.221 44.991 45.100 0.186 0.000 0.920 32 G HN 0.006 nan 8.290 nan 0.000 0.550 33 Q N -0.045 119.877 119.800 0.203 0.000 2.323 33 Q HA 0.435 4.776 4.340 0.001 0.000 0.271 33 Q C -1.217 174.901 176.000 0.196 0.000 1.048 33 Q CA -0.762 55.166 55.803 0.207 0.000 0.792 33 Q CB 2.718 31.637 28.738 0.301 0.000 1.280 33 Q HN 0.505 nan 8.270 nan 0.000 0.441 34 L N 3.440 124.764 121.223 0.169 0.000 2.499 34 L HA 0.183 4.524 4.340 0.001 0.000 0.273 34 L C -0.328 176.679 176.870 0.228 0.000 1.195 34 L CA 0.317 55.262 54.840 0.174 0.000 0.882 34 L CB 0.103 42.255 42.059 0.155 0.000 1.133 34 L HN 0.847 nan 8.230 nan 0.000 0.483 35 c N 3.821 122.555 118.600 0.222 0.000 3.171 35 c HA 0.700 5.271 4.570 0.001 0.000 0.308 35 c C -0.504 173.718 174.090 0.221 0.000 1.334 35 c CA -1.530 54.961 56.329 0.269 0.000 1.473 35 c CB 0.734 43.377 42.510 0.222 0.000 1.866 35 c HN 0.807 nan 8.230 nan 0.000 0.465 36 L N 1.287 122.656 121.223 0.243 0.000 2.331 36 L HA 0.557 4.898 4.340 0.001 0.000 0.275 36 L C -0.590 176.340 176.870 0.101 0.000 1.022 36 L CA 0.151 55.048 54.840 0.095 0.000 0.812 36 L CB 1.479 43.440 42.059 -0.164 0.000 1.257 36 L HN 0.815 nan 8.230 nan 0.000 0.435 37 D N 2.544 122.972 120.400 0.046 0.000 2.513 37 D HA 0.246 4.886 4.640 0.001 0.000 0.295 37 D C -1.997 174.202 176.300 -0.168 0.000 1.202 37 D CA -1.470 52.537 54.000 0.012 0.000 0.849 37 D CB 1.084 41.927 40.800 0.073 0.000 1.116 37 D HN 0.160 nan 8.370 nan 0.000 0.502 38 P HA 0.145 nan 4.420 nan 0.000 0.267 38 P C 0.113 177.027 177.300 -0.643 0.000 1.289 38 P CA 0.014 62.508 63.100 -1.009 0.000 0.866 38 P CB -0.093 31.120 31.700 -0.811 0.000 1.309 39 M N -0.617 118.815 119.600 -0.280 0.000 2.350 39 M HA -0.143 4.338 4.480 0.001 0.000 0.190 39 M C -0.322 175.891 176.300 -0.146 0.000 0.710 39 M CA 0.842 56.051 55.300 -0.151 0.000 0.495 39 M CB -2.729 29.812 32.600 -0.099 0.000 1.136 39 M HN 0.089 nan 8.290 nan 0.000 0.901 40 T N -0.061 114.415 114.554 -0.130 0.000 2.923 40 T HA 0.611 4.961 4.350 0.001 0.000 0.311 40 T C 0.136 174.798 174.700 -0.064 0.000 1.183 40 T CA -0.278 61.754 62.100 -0.114 0.000 1.020 40 T CB 1.025 69.790 68.868 -0.173 0.000 1.165 40 T HN 0.545 nan 8.240 nan 0.000 0.482 41 N N 1.871 120.543 118.700 -0.046 0.000 2.234 41 N HA 0.200 4.940 4.740 0.001 0.000 0.227 41 N C -0.593 174.891 175.510 -0.043 0.000 1.151 41 N CA -0.423 52.617 53.050 -0.016 0.000 0.865 41 N CB 0.286 38.779 38.487 0.012 0.000 1.066 41 N HN 0.563 nan 8.380 nan 0.000 0.515 42 D N -0.480 119.874 120.400 -0.076 0.000 2.317 42 D HA 0.211 4.852 4.640 0.001 0.000 0.234 42 D C 0.816 177.063 176.300 -0.089 0.000 1.112 42 D CA -0.304 53.654 54.000 -0.070 0.000 0.840 42 D CB 1.376 42.137 40.800 -0.066 0.000 1.078 42 D HN 0.026 nan 8.370 nan 0.000 0.486 43 S N 2.182 117.845 115.700 -0.062 0.000 2.382 43 S HA -0.159 4.312 4.470 0.001 0.000 0.228 43 S C 1.811 176.382 174.600 -0.047 0.000 1.027 43 S CA 1.529 59.694 58.200 -0.058 0.000 0.991 43 S CB -0.030 63.155 63.200 -0.025 0.000 0.823 43 S HN 0.518 nan 8.310 nan 0.000 0.469 44 S N 1.048 116.725 115.700 -0.038 0.000 2.382 44 S HA -0.031 4.439 4.470 0.001 0.000 0.228 44 S C 1.835 176.410 174.600 -0.042 0.000 1.027 44 S CA 1.338 59.520 58.200 -0.030 0.000 0.991 44 S CB -0.356 62.829 63.200 -0.024 0.000 0.823 44 S HN 0.568 nan 8.310 nan 0.000 0.469 45 M N 0.933 120.494 119.600 -0.065 0.000 2.132 45 M HA -0.040 4.440 4.480 0.001 0.000 0.263 45 M C 1.767 177.999 176.300 -0.113 0.000 1.065 45 M CA 1.381 56.630 55.300 -0.084 0.000 1.122 45 M CB -0.285 32.253 32.600 -0.103 0.000 1.365 45 M HN 0.288 nan 8.290 nan 0.000 0.411 46 L N -0.065 121.077 121.223 -0.134 0.000 2.046 46 L HA -0.262 4.078 4.340 0.001 0.000 0.208 46 L C 1.973 178.867 176.870 0.040 0.000 1.077 46 L CA 1.129 55.894 54.840 -0.126 0.000 0.747 46 L CB -0.931 41.017 42.059 -0.186 0.000 0.896 46 L HN 0.271 nan 8.230 nan 0.000 0.432 47 D N -0.182 120.238 120.400 0.034 0.000 2.104 47 D HA -0.222 4.418 4.640 0.001 0.000 0.194 47 D C 2.243 178.570 176.300 0.045 0.000 0.994 47 D CA 1.190 55.230 54.000 0.067 0.000 0.830 47 D CB -0.107 40.709 40.800 0.026 0.000 0.959 47 D HN 0.077 nan 8.370 nan 0.000 0.452 48 R N 0.533 121.030 120.500 -0.004 0.000 2.073 48 R HA -0.003 4.337 4.340 0.001 0.000 0.234 48 R C 2.387 178.661 176.300 -0.043 0.000 1.134 48 R CA 0.904 56.993 56.100 -0.017 0.000 0.952 48 R CB -0.710 29.575 30.300 -0.026 0.000 0.850 48 R HN 0.179 nan 8.270 nan 0.000 0.433 49 L N -0.688 120.472 121.223 -0.105 0.000 2.046 49 L HA -0.124 4.217 4.340 0.001 0.000 0.208 49 L C 2.124 178.837 176.870 -0.261 0.000 1.077 49 L CA 1.217 55.938 54.840 -0.198 0.000 0.747 49 L CB -0.445 41.419 42.059 -0.325 0.000 0.896 49 L HN 0.149 nan 8.230 nan 0.000 0.432 50 F N -0.173 119.706 119.950 -0.118 0.000 2.186 50 F HA -0.191 4.337 4.527 0.002 0.000 0.299 50 F C 2.753 178.382 175.800 -0.286 0.000 1.090 50 F CA 1.276 59.136 58.000 -0.233 0.000 1.307 50 F CB -0.783 38.136 39.000 -0.134 0.000 1.019 50 F HN -0.040 nan 8.300 nan 0.000 0.489 51 S N -0.660 115.073 115.700 0.054 0.000 2.351 51 S HA -0.263 4.208 4.470 0.001 0.000 0.220 51 S C 2.342 176.956 174.600 0.023 0.000 1.035 51 S CA 1.600 59.835 58.200 0.059 0.000 1.031 51 S CB -0.854 62.375 63.200 0.047 0.000 0.928 51 S HN 0.388 nan 8.310 nan 0.000 0.433 52 S N 1.046 116.738 115.700 -0.013 0.000 2.365 52 S HA -0.143 4.328 4.470 0.001 0.000 0.225 52 S C 1.879 176.467 174.600 -0.019 0.000 1.039 52 S CA 1.396 59.588 58.200 -0.014 0.000 1.033 52 S CB -0.576 62.607 63.200 -0.029 0.000 0.887 52 S HN 0.344 nan 8.310 nan 0.000 0.447 53 L N 1.608 122.781 121.223 -0.083 0.000 2.081 53 L HA -0.126 4.215 4.340 0.001 0.000 0.212 53 L C 2.100 178.978 176.870 0.014 0.000 1.080 53 L CA 2.120 56.913 54.840 -0.079 0.000 0.754 53 L CB -0.719 41.244 42.059 -0.160 0.000 0.893 53 L HN 0.438 nan 8.230 nan 0.000 0.433 54 H N -1.222 117.904 119.070 0.093 0.000 2.512 54 H HA 0.203 4.760 4.556 0.002 0.000 0.279 54 H C 1.560 176.912 175.328 0.041 0.000 0.999 54 H CA 0.539 56.630 56.048 0.071 0.000 1.283 54 H CB -0.508 29.295 29.762 0.068 0.000 1.421 54 H HN 0.501 nan 8.280 nan 0.000 0.554 55 S N 0.523 116.307 115.700 0.140 0.000 2.640 55 S HA 0.084 4.555 4.470 0.001 0.000 0.262 55 S C 1.469 176.104 174.600 0.058 0.000 1.232 55 S CA -0.063 58.186 58.200 0.082 0.000 0.988 55 S CB 0.984 64.217 63.200 0.054 0.000 1.034 55 S HN 0.285 nan 8.310 nan 0.000 0.569 56 S N -0.027 115.697 115.700 0.039 0.000 2.634 56 S HA 0.135 4.606 4.470 0.001 0.000 0.221 56 S C 0.204 174.816 174.600 0.020 0.000 0.952 56 S CA -0.347 57.870 58.200 0.028 0.000 0.930 56 S CB -1.083 62.130 63.200 0.022 0.000 0.780 56 S HN 0.862 nan 8.310 nan 0.000 0.498 57 N N 0.425 119.136 118.700 0.019 0.000 2.687 57 N HA 0.114 4.855 4.740 0.001 0.000 0.275 57 N C -1.597 173.917 175.510 0.008 0.000 1.789 57 N CA -0.471 52.586 53.050 0.010 0.000 0.806 57 N CB 0.084 38.575 38.487 0.007 0.000 1.256 57 N HN 0.060 nan 8.380 nan 0.000 0.500 58 D N 0.740 121.146 120.400 0.010 0.000 2.368 58 D HA -0.001 4.640 4.640 0.001 0.000 0.268 58 D C 0.204 176.498 176.300 -0.009 0.000 1.298 58 D CA 0.473 54.475 54.000 0.004 0.000 0.938 58 D CB 0.749 41.556 40.800 0.012 0.000 1.101 58 D HN 0.378 nan 8.370 nan 0.000 0.509 59 T N 3.062 117.606 114.554 -0.016 0.000 3.215 59 T HA 0.159 4.510 4.350 0.001 0.000 0.271 59 T C 0.010 174.687 174.700 -0.037 0.000 1.012 59 T CA -0.456 61.629 62.100 -0.026 0.000 0.899 59 T CB -0.363 68.493 68.868 -0.021 0.000 1.089 59 T HN 0.110 nan 8.240 nan 0.000 0.552 60 V N 4.129 124.021 119.914 -0.035 0.000 2.529 60 V HA 0.256 4.376 4.120 0.001 0.000 0.292 60 V C -2.000 174.034 176.094 -0.100 0.000 1.028 60 V CA -1.605 60.676 62.300 -0.032 0.000 1.074 60 V CB 0.564 32.379 31.823 -0.015 0.000 0.958 60 V HN 0.420 nan 8.190 nan 0.000 0.481 61 P HA -0.041 nan 4.420 nan 0.000 0.260 61 P C 0.933 178.018 177.300 -0.358 0.000 1.172 61 P CA 0.045 62.897 63.100 -0.413 0.000 0.760 61 P CB 0.279 31.442 31.700 -0.894 0.000 0.773 62 I N 3.964 124.401 120.570 -0.221 0.000 2.315 62 I HA -0.299 3.872 4.170 0.001 0.000 0.251 62 I C 1.688 177.736 176.117 -0.115 0.000 1.125 62 I CA 1.595 62.820 61.300 -0.125 0.000 1.392 62 I CB -1.232 36.719 38.000 -0.083 0.000 1.065 62 I HN 0.295 nan 8.210 nan 0.000 0.424 63 K N 0.082 120.356 120.400 -0.210 0.000 2.360 63 K HA -0.104 4.216 4.320 0.001 0.000 0.201 63 K C 1.294 177.925 176.600 0.051 0.000 1.046 63 K CA 1.335 57.553 56.287 -0.115 0.000 0.945 63 K CB -0.625 31.781 32.500 -0.157 0.000 0.750 63 K HN 0.356 nan 8.250 nan 0.000 0.464 64 F N 1.910 121.847 119.950 -0.021 0.000 2.754 64 F HA 0.250 4.777 4.527 0.001 0.000 0.297 64 F C 0.539 176.329 175.800 -0.016 0.000 1.122 64 F CA -0.382 57.601 58.000 -0.029 0.000 1.400 64 F CB -0.137 38.823 39.000 -0.067 0.000 1.117 64 F HN -0.170 nan 8.300 nan 0.000 0.587 65 K N 1.682 122.173 120.400 0.152 0.000 2.234 65 K HA 0.338 4.658 4.320 0.001 0.000 0.282 65 K C 0.125 176.789 176.600 0.107 0.000 1.039 65 K CA -0.254 56.098 56.287 0.108 0.000 0.928 65 K CB 1.086 33.626 32.500 0.066 0.000 1.039 65 K HN -0.189 nan 8.250 nan 0.000 0.470 66 K N 0.864 121.335 120.400 0.118 0.000 2.522 66 K HA 0.303 4.624 4.320 0.001 0.000 0.275 66 K C -1.133 175.550 176.600 0.137 0.000 1.006 66 K CA -0.690 55.670 56.287 0.121 0.000 0.890 66 K CB 1.850 34.423 32.500 0.121 0.000 1.475 66 K HN 0.657 nan 8.250 nan 0.000 0.441 67 C N 0.826 120.218 119.300 0.153 0.000 2.358 67 C HA 0.677 5.138 4.460 0.001 0.000 0.342 67 C C -0.024 175.101 174.990 0.224 0.000 1.234 67 C CA -0.203 58.927 59.018 0.186 0.000 1.969 67 C CB -0.297 27.553 27.740 0.185 0.000 2.346 67 C HN 0.713 nan 8.230 nan 0.000 0.525 68 c N 5.130 123.862 118.600 0.220 0.000 2.417 68 c HA 0.883 5.453 4.570 0.001 0.000 0.324 68 c C -0.782 173.455 174.090 0.246 0.000 1.240 68 c CA -0.309 56.117 56.329 0.163 0.000 1.632 68 c CB 0.347 42.919 42.510 0.104 0.000 2.241 68 c HN 0.931 nan 8.230 nan 0.000 0.499 69 Y N 0.541 120.872 120.300 0.051 0.000 2.670 69 Y HA 0.930 5.480 4.550 0.001 0.000 0.334 69 Y C -0.100 175.707 175.900 -0.154 0.000 1.185 69 Y CA -0.134 57.965 58.100 -0.002 0.000 1.053 69 Y CB 1.051 39.533 38.460 0.037 0.000 1.298 69 Y HN 1.240 nan 8.280 nan 0.000 0.459 70 G N -0.184 108.387 108.800 -0.382 0.000 2.347 70 G HA2 -0.138 3.823 3.960 0.001 0.000 0.341 70 G HA3 -0.138 3.823 3.960 0.001 0.000 0.341 70 G C -0.697 173.532 174.900 -1.118 0.000 1.287 70 G CA -0.348 43.982 45.100 -1.283 0.000 0.984 70 G HN 1.210 nan 8.290 nan 0.000 0.526 71 Y N -0.235 119.154 120.300 -1.517 0.000 2.114 71 Y HA -0.222 4.329 4.550 0.002 0.000 0.282 71 Y C 3.081 178.838 175.900 -0.238 0.000 1.165 71 Y CA 3.166 60.852 58.100 -0.689 0.000 1.148 71 Y CB -0.247 37.901 38.460 -0.521 0.000 0.972 71 Y HN 0.560 nan 8.280 nan 0.000 0.504 72 C N -0.144 119.233 119.300 0.128 0.000 2.446 72 C HA -0.095 4.366 4.460 0.001 0.000 0.279 72 C C 2.548 177.517 174.990 -0.036 0.000 1.366 72 C CA 0.276 59.337 59.018 0.072 0.000 1.763 72 C CB -1.181 26.588 27.740 0.048 0.000 1.929 72 C HN 0.598 nan 8.230 nan 0.000 0.509 73 I N 1.326 121.861 120.570 -0.059 0.000 2.252 73 I HA -0.106 4.064 4.170 0.001 0.000 0.245 73 I C 2.078 178.224 176.117 0.047 0.000 1.102 73 I CA 1.644 62.938 61.300 -0.010 0.000 1.385 73 I CB -1.519 36.498 38.000 0.027 0.000 1.064 73 I HN 0.307 nan 8.210 nan 0.000 0.414 74 D N 0.865 121.307 120.400 0.070 0.000 2.144 74 D HA -0.165 4.475 4.640 0.001 0.000 0.199 74 D C 2.203 178.582 176.300 0.132 0.000 0.984 74 D CA 0.902 54.987 54.000 0.142 0.000 0.834 74 D CB -0.258 40.660 40.800 0.198 0.000 0.955 74 D HN 0.196 nan 8.370 nan 0.000 0.465 75 L N 0.602 121.855 121.223 0.050 0.000 2.017 75 L HA -0.099 4.241 4.340 0.001 0.000 0.208 75 L C 2.080 179.004 176.870 0.089 0.000 1.073 75 L CA 1.300 56.203 54.840 0.105 0.000 0.745 75 L CB -0.748 41.300 42.059 -0.019 0.000 0.894 75 L HN 0.010 nan 8.230 nan 0.000 0.432 76 L N -0.162 121.057 121.223 -0.006 0.000 2.046 76 L HA -0.206 4.134 4.340 0.001 0.000 0.208 76 L C 2.352 179.177 176.870 -0.075 0.000 1.077 76 L CA 1.876 56.665 54.840 -0.085 0.000 0.747 76 L CB -0.815 41.086 42.059 -0.264 0.000 0.896 76 L HN 0.432 nan 8.230 nan 0.000 0.432 77 E N -1.094 119.116 120.200 0.017 0.000 2.110 77 E HA -0.283 4.067 4.350 0.001 0.000 0.193 77 E C 2.122 178.725 176.600 0.005 0.000 0.988 77 E CA 1.154 57.608 56.400 0.091 0.000 0.804 77 E CB -0.103 29.678 29.700 0.135 0.000 0.745 77 E HN 0.511 nan 8.360 nan 0.000 0.458 78 Q N 0.981 120.779 119.800 -0.003 0.000 2.079 78 Q HA -0.097 4.243 4.340 0.001 0.000 0.200 78 Q C 2.003 177.990 176.000 -0.022 0.000 0.974 78 Q CA 1.204 56.941 55.803 -0.110 0.000 0.840 78 Q CB -0.163 28.354 28.738 -0.368 0.000 0.898 78 Q HN 0.272 nan 8.270 nan 0.000 0.430 79 L N -0.239 121.034 121.223 0.083 0.000 2.042 79 L HA -0.194 4.147 4.340 0.001 0.000 0.210 79 L C 2.374 179.096 176.870 -0.248 0.000 1.076 79 L CA 1.213 56.117 54.840 0.107 0.000 0.749 79 L CB -0.748 41.452 42.059 0.235 0.000 0.893 79 L HN 0.316 nan 8.230 nan 0.000 0.432 80 A N -0.347 122.135 122.820 -0.563 0.000 1.933 80 A HA -0.261 4.059 4.320 0.001 0.000 0.218 80 A C 2.272 179.526 177.584 -0.551 0.000 1.175 80 A CA 1.877 53.194 52.037 -1.201 0.000 0.628 80 A CB -0.491 18.148 19.000 -0.600 0.000 0.814 80 A HN 0.511 nan 8.150 nan 0.000 0.444 81 E N -0.283 119.762 120.200 -0.258 0.000 2.047 81 E HA -0.223 4.128 4.350 0.001 0.000 0.191 81 E C 1.134 177.666 176.600 -0.113 0.000 0.987 81 E CA 1.391 57.701 56.400 -0.150 0.000 0.799 81 E CB -0.129 29.509 29.700 -0.103 0.000 0.752 81 E HN 0.508 nan 8.360 nan 0.000 0.449 82 D N -0.207 120.146 120.400 -0.077 0.000 2.224 82 D HA -0.071 4.570 4.640 0.001 0.000 0.205 82 D C 1.650 177.947 176.300 -0.005 0.000 0.965 82 D CA 0.953 54.943 54.000 -0.017 0.000 0.852 82 D CB 0.062 40.897 40.800 0.059 0.000 0.947 82 D HN 0.328 nan 8.370 nan 0.000 0.494 83 M N -0.373 119.219 119.600 -0.014 0.000 2.428 83 M HA 0.046 4.526 4.480 0.001 0.000 0.239 83 M C -0.071 176.281 176.300 0.086 0.000 1.121 83 M CA -0.110 55.244 55.300 0.090 0.000 1.019 83 M CB 0.169 32.938 32.600 0.282 0.000 1.485 83 M HN -0.199 nan 8.290 nan 0.000 0.484 84 N N 1.745 120.424 118.700 -0.035 0.000 2.727 84 N HA -0.198 4.543 4.740 0.001 0.000 0.251 84 N C -1.264 174.298 175.510 0.086 0.000 1.040 84 N CA 0.487 53.529 53.050 -0.012 0.000 0.712 84 N CB -1.011 37.489 38.487 0.022 0.000 0.912 84 N HN 0.463 nan 8.380 nan 0.000 0.545 85 F N -1.517 118.464 119.950 0.051 0.000 2.556 85 F HA 0.802 5.330 4.527 0.001 0.000 0.327 85 F C 0.247 176.083 175.800 0.060 0.000 1.059 85 F CA -1.353 56.677 58.000 0.049 0.000 0.953 85 F CB 1.138 40.165 39.000 0.045 0.000 1.227 85 F HN -0.168 nan 8.300 nan 0.000 0.478 86 D N 0.983 121.556 120.400 0.287 0.000 2.326 86 D HA 0.555 5.195 4.640 0.001 0.000 0.251 86 D C -0.923 175.431 176.300 0.089 0.000 1.023 86 D CA 0.149 54.197 54.000 0.080 0.000 0.966 86 D CB 2.001 42.813 40.800 0.020 0.000 1.156 86 D HN 0.581 nan 8.370 nan 0.000 0.494 87 F N -1.757 118.105 119.950 -0.147 0.000 2.668 87 F HA 0.475 5.002 4.527 0.000 0.000 0.309 87 F C -1.306 174.383 175.800 -0.185 0.000 1.117 87 F CA -1.081 56.758 58.000 -0.269 0.000 0.951 87 F CB 1.310 40.328 39.000 0.031 0.000 1.323 87 F HN -0.119 nan 8.300 nan 0.000 0.451 88 D N 2.091 122.457 120.400 -0.056 0.000 2.185 88 D HA 0.560 5.200 4.640 0.001 0.000 0.247 88 D C -1.445 174.869 176.300 0.024 0.000 1.027 88 D CA -0.158 53.699 54.000 -0.240 0.000 0.861 88 D CB 2.583 42.772 40.800 -1.018 0.000 1.202 88 D HN 0.634 nan 8.370 nan 0.000 0.453 89 L N 3.304 124.662 121.223 0.225 0.000 2.362 89 L HA 0.491 4.832 4.340 0.001 0.000 0.275 89 L C -1.541 175.623 176.870 0.490 0.000 0.998 89 L CA -0.705 54.332 54.840 0.328 0.000 0.820 89 L CB 1.162 43.431 42.059 0.350 0.000 1.270 89 L HN 0.408 nan 8.230 nan 0.000 0.415 90 Y N 3.645 124.088 120.300 0.238 0.000 2.609 90 Y HA 0.755 5.306 4.550 0.001 0.000 0.342 90 Y C -1.200 174.736 175.900 0.060 0.000 1.058 90 Y CA -1.538 56.684 58.100 0.203 0.000 1.055 90 Y CB 1.070 39.686 38.460 0.260 0.000 1.292 90 Y HN 0.316 nan 8.280 nan 0.000 0.476 91 I N 3.633 124.198 120.570 -0.009 0.000 2.325 91 I HA 0.175 4.345 4.170 0.001 0.000 0.291 91 I C 0.237 176.289 176.117 -0.109 0.000 1.019 91 I CA -0.793 60.429 61.300 -0.129 0.000 1.302 91 I CB 1.241 39.215 38.000 -0.044 0.000 1.401 91 I HN 0.692 nan 8.210 nan 0.000 0.485 92 V N 7.522 127.291 119.914 -0.242 0.000 2.644 92 V HA 0.003 4.124 4.120 0.001 0.000 0.305 92 V C 1.598 177.669 176.094 -0.039 0.000 1.053 92 V CA 0.985 63.206 62.300 -0.131 0.000 1.186 92 V CB 1.140 32.835 31.823 -0.212 0.000 0.895 92 V HN 1.040 nan 8.190 nan 0.000 0.490 93 G N 4.644 113.465 108.800 0.036 0.000 2.408 93 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 93 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 93 G C 0.931 175.818 174.900 -0.021 0.000 1.150 93 G CA 0.830 45.932 45.100 0.003 0.000 0.776 93 G HN 0.977 nan 8.290 nan 0.000 0.542 94 D N -0.553 119.837 120.400 -0.018 0.000 2.340 94 D HA 0.179 4.819 4.640 0.001 0.000 0.220 94 D C 1.782 178.054 176.300 -0.047 0.000 1.039 94 D CA 0.663 54.652 54.000 -0.019 0.000 0.866 94 D CB -0.670 40.136 40.800 0.009 0.000 0.913 94 D HN 0.473 nan 8.370 nan 0.000 0.523 95 G N 0.104 108.852 108.800 -0.088 0.000 2.166 95 G HA2 -0.280 3.681 3.960 0.001 0.000 0.260 95 G HA3 -0.280 3.681 3.960 0.001 0.000 0.260 95 G C 0.052 174.840 174.900 -0.186 0.000 0.986 95 G CA 0.408 45.423 45.100 -0.142 0.000 0.683 95 G HN 0.373 nan 8.290 nan 0.000 0.527 96 K N -1.087 119.225 120.400 -0.147 0.000 2.208 96 K HA 0.596 4.917 4.320 0.001 0.000 0.247 96 K C 0.769 177.276 176.600 -0.155 0.000 0.953 96 K CA -1.085 55.139 56.287 -0.105 0.000 0.837 96 K CB 0.946 33.465 32.500 0.031 0.000 1.131 96 K HN 0.054 nan 8.250 nan 0.000 0.431 97 Y N 0.561 120.867 120.300 0.010 0.000 2.163 97 Y HA 0.031 4.581 4.550 0.001 0.000 0.288 97 Y C 1.331 177.315 175.900 0.141 0.000 1.136 97 Y CA 1.488 59.593 58.100 0.010 0.000 1.147 97 Y CB 0.261 38.788 38.460 0.112 0.000 0.987 97 Y HN 0.815 nan 8.280 nan 0.000 0.509 98 G N -1.034 108.008 108.800 0.404 0.000 2.397 98 G HA2 0.477 4.437 3.960 0.001 0.000 0.453 98 G HA3 0.477 4.437 3.960 0.001 0.000 0.453 98 G C -1.738 173.501 174.900 0.565 0.000 1.579 98 G CA -0.600 44.774 45.100 0.456 0.000 0.906 98 G HN 0.471 nan 8.290 nan 0.000 0.675 99 A N 1.963 125.053 122.820 0.449 0.000 2.594 99 A HA 0.822 5.143 4.320 0.001 0.000 0.291 99 A C -0.937 176.523 177.584 -0.206 0.000 1.105 99 A CA -0.578 51.584 52.037 0.209 0.000 0.694 99 A CB 1.417 20.485 19.000 0.113 0.000 1.291 99 A HN 1.777 nan 8.150 nan 0.000 0.410 100 W N 2.579 123.341 121.300 -0.896 0.000 2.481 100 W HA 0.450 5.111 4.660 0.001 0.000 0.320 100 W C -1.249 174.951 176.519 -0.531 0.000 1.209 100 W CA -0.015 56.710 57.345 -1.034 0.000 1.400 100 W CB 0.575 29.358 29.460 -1.128 0.000 1.361 100 W HN 0.452 nan 8.180 nan 0.000 0.456 101 K N 5.995 125.849 120.400 -0.910 0.000 2.507 101 K HA 0.107 4.427 4.320 0.001 0.000 0.251 101 K C -0.030 176.010 176.600 -0.933 0.000 0.943 101 K CA -0.796 55.061 56.287 -0.718 0.000 0.794 101 K CB 1.373 33.615 32.500 -0.430 0.000 1.188 101 K HN 0.547 nan 8.250 nan 0.000 0.428 102 N N 1.353 119.662 118.700 -0.652 0.000 2.725 102 N HA -0.210 4.531 4.740 0.001 0.000 0.251 102 N C 0.626 175.813 175.510 -0.539 0.000 1.031 102 N CA 1.462 54.233 53.050 -0.466 0.000 0.720 102 N CB -1.069 37.269 38.487 -0.248 0.000 0.930 102 N HN 1.096 nan 8.380 nan 0.000 0.543 103 G N -0.800 107.464 108.800 -0.894 0.000 2.155 103 G HA2 -0.336 3.624 3.960 0.001 0.000 0.257 103 G HA3 -0.336 3.624 3.960 0.001 0.000 0.257 103 G C -0.110 174.259 174.900 -0.885 0.000 0.983 103 G CA 1.507 46.114 45.100 -0.823 0.000 0.676 103 G HN 1.235 nan 8.290 nan 0.000 0.528 104 H N -4.527 113.873 119.070 -1.117 0.000 2.990 104 H HA 0.638 5.195 4.556 0.001 0.000 0.336 104 H C -0.872 174.267 175.328 -0.315 0.000 1.306 104 H CA -1.865 53.912 56.048 -0.452 0.000 1.118 104 H CB 0.397 30.080 29.762 -0.132 0.000 1.856 104 H HN 0.149 nan 8.280 nan 0.000 0.538 105 W N 1.959 123.414 121.300 0.259 0.000 2.316 105 W HA 0.437 5.098 4.660 0.002 0.000 0.311 105 W C 0.425 177.085 176.519 0.235 0.000 1.217 105 W CA 0.039 57.540 57.345 0.261 0.000 1.199 105 W CB 1.758 31.410 29.460 0.321 0.000 1.202 105 W HN 0.863 nan 8.180 nan 0.000 0.528 106 T N 0.525 115.304 114.554 0.375 0.000 2.852 106 T HA 0.779 5.129 4.350 0.001 0.000 0.281 106 T C 0.994 175.859 174.700 0.276 0.000 0.993 106 T CA 0.128 62.400 62.100 0.287 0.000 0.933 106 T CB 0.850 69.813 68.868 0.158 0.000 1.187 106 T HN 1.101 nan 8.240 nan 0.000 0.559 107 G N 0.155 109.052 108.800 0.162 0.000 2.564 107 G HA2 -0.248 3.713 3.960 0.001 0.000 0.273 107 G HA3 -0.248 3.713 3.960 0.001 0.000 0.273 107 G C 0.743 175.668 174.900 0.042 0.000 1.242 107 G CA 0.303 45.452 45.100 0.081 0.000 0.951 107 G HN 0.954 nan 8.290 nan 0.000 0.564 108 L N 0.023 121.203 121.223 -0.072 0.000 2.046 108 L HA -0.109 4.231 4.340 0.001 0.000 0.208 108 L C 3.210 180.072 176.870 -0.014 0.000 1.077 108 L CA 1.606 56.328 54.840 -0.196 0.000 0.747 108 L CB -0.957 40.711 42.059 -0.651 0.000 0.896 108 L HN 0.430 nan 8.230 nan 0.000 0.432 109 V N 0.373 120.374 119.914 0.146 0.000 2.295 109 V HA -0.216 3.905 4.120 0.001 0.000 0.246 109 V C 2.663 178.830 176.094 0.122 0.000 1.049 109 V CA 2.067 64.446 62.300 0.132 0.000 1.024 109 V CB -1.399 30.466 31.823 0.070 0.000 0.648 109 V HN 0.569 nan 8.190 nan 0.000 0.447 110 G N -0.423 108.521 108.800 0.240 0.000 2.422 110 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 110 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 110 G C 1.215 176.202 174.900 0.145 0.000 1.146 110 G CA 1.050 46.301 45.100 0.251 0.000 0.769 110 G HN 0.502 nan 8.290 nan 0.000 0.547 111 D N 0.244 120.709 120.400 0.108 0.000 2.178 111 D HA -0.014 4.626 4.640 0.001 0.000 0.202 111 D C 2.614 178.956 176.300 0.071 0.000 0.974 111 D CA 0.315 54.373 54.000 0.098 0.000 0.841 111 D CB -0.131 40.747 40.800 0.130 0.000 0.953 111 D HN 0.300 nan 8.370 nan 0.000 0.478 112 L N -0.075 121.171 121.223 0.040 0.000 2.056 112 L HA -0.073 4.267 4.340 0.001 0.000 0.207 112 L C 2.327 179.201 176.870 0.007 0.000 1.078 112 L CA 0.614 55.458 54.840 0.007 0.000 0.749 112 L CB -0.224 41.816 42.059 -0.032 0.000 0.901 112 L HN 0.043 nan 8.230 nan 0.000 0.433 113 L N -0.611 120.627 121.223 0.024 0.000 2.217 113 L HA -0.110 4.231 4.340 0.001 0.000 0.211 113 L C 2.574 179.479 176.870 0.058 0.000 1.107 113 L CA 1.166 56.029 54.840 0.039 0.000 0.783 113 L CB -0.380 41.729 42.059 0.084 0.000 0.919 113 L HN 0.353 nan 8.230 nan 0.000 0.442 114 S N -1.017 114.722 115.700 0.066 0.000 2.558 114 S HA 0.136 4.606 4.470 0.001 0.000 0.217 114 S C 1.558 176.180 174.600 0.037 0.000 0.975 114 S CA 0.367 58.599 58.200 0.054 0.000 0.912 114 S CB 0.397 63.629 63.200 0.053 0.000 0.776 114 S HN 0.497 nan 8.310 nan 0.000 0.526 115 G N 0.538 109.359 108.800 0.034 0.000 2.148 115 G HA2 -0.291 3.669 3.960 0.001 0.000 0.254 115 G HA3 -0.291 3.669 3.960 0.001 0.000 0.254 115 G C 0.683 175.604 174.900 0.035 0.000 0.981 115 G CA 0.585 45.701 45.100 0.027 0.000 0.670 115 G HN 0.511 nan 8.290 nan 0.000 0.528 116 T N -0.101 114.482 114.554 0.049 0.000 2.904 116 T HA 0.422 4.773 4.350 0.001 0.000 0.267 116 T C 1.337 176.101 174.700 0.107 0.000 1.059 116 T CA 1.924 64.054 62.100 0.050 0.000 1.137 116 T CB 0.070 68.970 68.868 0.053 0.000 0.879 116 T HN 1.516 nan 8.240 nan 0.000 0.467 117 A N 0.558 123.461 122.820 0.139 0.000 2.374 117 A HA 0.641 4.961 4.320 0.001 0.000 0.317 117 A C 0.308 177.927 177.584 0.059 0.000 1.094 117 A CA -0.789 51.347 52.037 0.165 0.000 0.765 117 A CB 0.978 20.082 19.000 0.174 0.000 1.268 117 A HN 0.243 nan 8.150 nan 0.000 0.438 118 N N -0.063 118.655 118.700 0.030 0.000 2.415 118 N HA 0.230 4.971 4.740 0.001 0.000 0.176 118 N C 0.042 175.515 175.510 -0.062 0.000 1.042 118 N CA 0.712 53.746 53.050 -0.027 0.000 0.902 118 N CB 0.273 38.727 38.487 -0.056 0.000 0.986 118 N HN 0.714 nan 8.380 nan 0.000 0.447 119 M N -0.093 119.470 119.600 -0.063 0.000 2.471 119 M HA 0.530 5.010 4.480 0.001 0.000 0.284 119 M C -2.210 174.046 176.300 -0.072 0.000 1.203 119 M CA -0.666 54.588 55.300 -0.077 0.000 0.915 119 M CB 2.012 34.533 32.600 -0.132 0.000 1.734 119 M HN -0.131 nan 8.290 nan 0.000 0.485 120 A N 3.102 125.900 122.820 -0.037 0.000 2.330 120 A HA 0.789 5.110 4.320 0.001 0.000 0.313 120 A C -1.628 175.958 177.584 0.003 0.000 1.124 120 A CA -0.577 51.411 52.037 -0.082 0.000 0.774 120 A CB 1.349 20.264 19.000 -0.142 0.000 1.198 120 A HN 0.597 nan 8.150 nan 0.000 0.465 121 V N 2.423 122.294 119.914 -0.072 0.000 2.447 121 V HA 0.795 4.916 4.120 0.001 0.000 0.292 121 V C 0.110 176.170 176.094 -0.057 0.000 1.021 121 V CA 0.188 62.477 62.300 -0.018 0.000 0.850 121 V CB 0.891 32.666 31.823 -0.079 0.000 1.005 121 V HN 1.226 nan 8.190 nan 0.000 0.426 122 T N 2.105 116.672 114.554 0.021 0.000 2.674 122 T HA 0.207 4.558 4.350 0.001 0.000 0.298 122 T C -0.484 174.170 174.700 -0.077 0.000 1.775 122 T CA 0.231 62.304 62.100 -0.044 0.000 0.960 122 T CB 1.332 70.118 68.868 -0.135 0.000 1.976 122 T HN 0.703 nan 8.240 nan 0.000 0.459 123 S N 2.160 117.631 115.700 -0.381 0.000 4.120 123 S HA 0.402 4.872 4.470 0.001 0.000 0.215 123 S C -0.542 173.468 174.600 -0.984 0.000 1.347 123 S CA -0.533 56.898 58.200 -1.281 0.000 0.889 123 S CB -1.064 61.270 63.200 -1.443 0.000 1.585 123 S HN 0.475 nan 8.310 nan 0.000 0.447 124 F N 2.895 122.475 119.950 -0.616 0.000 2.385 124 F HA 0.490 5.018 4.527 0.001 0.000 0.360 124 F C 0.066 175.774 175.800 -0.155 0.000 1.122 124 F CA -1.795 56.085 58.000 -0.200 0.000 1.090 124 F CB 0.850 39.915 39.000 0.109 0.000 1.150 124 F HN 0.284 nan 8.300 nan 0.000 0.472 125 S N 6.835 122.492 115.700 -0.072 0.000 2.528 125 S HA 0.405 4.876 4.470 0.001 0.000 0.277 125 S C 0.247 174.476 174.600 -0.618 0.000 1.297 125 S CA -0.431 57.646 58.200 -0.205 0.000 1.052 125 S CB 0.430 63.544 63.200 -0.143 0.000 0.917 125 S HN 0.456 nan 8.310 nan 0.000 0.492 126 I N 4.678 124.758 120.570 -0.817 0.000 2.379 126 I HA 0.175 4.346 4.170 0.001 0.000 0.290 126 I C 0.256 176.000 176.117 -0.620 0.000 1.063 126 I CA -0.334 60.199 61.300 -1.278 0.000 1.351 126 I CB -0.008 37.376 38.000 -1.027 0.000 1.410 126 I HN 0.644 nan 8.210 nan 0.000 0.505 127 N N 2.550 120.981 118.700 -0.450 0.000 2.629 127 N HA 0.350 5.091 4.740 0.001 0.000 0.279 127 N C 0.218 175.673 175.510 -0.092 0.000 1.344 127 N CA -0.884 52.054 53.050 -0.187 0.000 0.789 127 N CB 0.758 39.203 38.487 -0.070 0.000 1.508 127 N HN 0.229 nan 8.380 nan 0.000 0.516 128 T N -0.382 114.154 114.554 -0.030 0.000 2.777 128 T HA -0.024 4.326 4.350 0.001 0.000 0.266 128 T C 1.723 176.445 174.700 0.037 0.000 1.040 128 T CA 1.885 63.983 62.100 -0.004 0.000 1.141 128 T CB -0.629 68.240 68.868 0.001 0.000 0.868 128 T HN 0.688 nan 8.240 nan 0.000 0.444 129 A N 1.902 124.774 122.820 0.088 0.000 1.902 129 A HA -0.121 4.199 4.320 0.001 0.000 0.217 129 A C 2.369 180.038 177.584 0.142 0.000 1.181 129 A CA 1.429 53.567 52.037 0.168 0.000 0.623 129 A CB -0.477 18.702 19.000 0.299 0.000 0.818 129 A HN 0.418 nan 8.150 nan 0.000 0.443 130 R N -0.277 120.269 120.500 0.076 0.000 2.115 130 R HA -0.030 4.310 4.340 0.001 0.000 0.230 130 R C 2.230 178.515 176.300 -0.025 0.000 1.111 130 R CA 1.346 57.367 56.100 -0.132 0.000 0.976 130 R CB -0.328 29.992 30.300 0.033 0.000 0.870 130 R HN 0.446 nan 8.270 nan 0.000 0.445 131 S N 0.870 116.638 115.700 0.112 0.000 2.507 131 S HA -0.069 4.401 4.470 0.001 0.000 0.235 131 S C 1.491 176.093 174.600 0.004 0.000 0.988 131 S CA 0.800 59.067 58.200 0.111 0.000 0.944 131 S CB 0.006 63.256 63.200 0.083 0.000 0.762 131 S HN 0.264 nan 8.310 nan 0.000 0.526 132 Q N 0.429 120.217 119.800 -0.021 0.000 2.389 132 Q HA 0.075 4.416 4.340 0.001 0.000 0.204 132 Q C 2.081 178.042 176.000 -0.066 0.000 0.944 132 Q CA 0.809 56.593 55.803 -0.031 0.000 0.908 132 Q CB -0.240 28.490 28.738 -0.013 0.000 1.002 132 Q HN 0.682 nan 8.270 nan 0.000 0.493 133 V N -3.242 116.589 119.914 -0.139 0.000 3.539 133 V HA 0.332 4.452 4.120 0.001 0.000 0.262 133 V C 0.944 176.904 176.094 -0.224 0.000 1.381 133 V CA -0.151 62.042 62.300 -0.178 0.000 1.060 133 V CB 0.029 31.698 31.823 -0.257 0.000 0.842 133 V HN 0.146 nan 8.190 nan 0.000 0.445 134 I N -2.059 118.334 120.570 -0.295 0.000 3.002 134 I HA 0.772 4.942 4.170 0.001 0.000 0.310 134 I C -1.205 174.703 176.117 -0.349 0.000 1.087 134 I CA -0.810 60.287 61.300 -0.338 0.000 1.017 134 I CB 1.866 39.586 38.000 -0.467 0.000 1.226 134 I HN -0.201 nan 8.210 nan 0.000 0.443 135 D N 2.060 122.269 120.400 -0.318 0.000 2.264 135 D HA 0.543 5.184 4.640 0.001 0.000 0.249 135 D C -1.235 174.811 176.300 -0.423 0.000 1.070 135 D CA 0.483 54.343 54.000 -0.234 0.000 0.912 135 D CB 1.181 41.901 40.800 -0.132 0.000 1.193 135 D HN 0.308 nan 8.370 nan 0.000 0.427 136 F N -0.045 119.857 119.950 -0.079 0.000 2.551 136 F HA 0.286 4.813 4.527 0.001 0.000 0.316 136 F C 0.992 176.778 175.800 -0.023 0.000 1.089 136 F CA -0.924 57.034 58.000 -0.070 0.000 0.915 136 F CB 1.536 40.458 39.000 -0.129 0.000 1.186 136 F HN 0.119 nan 8.300 nan 0.000 0.456 137 T N -1.113 113.578 114.554 0.228 0.000 2.766 137 T HA 0.346 4.697 4.350 0.001 0.000 0.295 137 T C 0.427 175.220 174.700 0.154 0.000 1.024 137 T CA -0.773 61.428 62.100 0.168 0.000 1.018 137 T CB 0.690 69.670 68.868 0.187 0.000 1.002 137 T HN 0.694 nan 8.240 nan 0.000 0.532 138 S N 1.575 117.343 115.700 0.113 0.000 2.566 138 S HA 0.238 4.709 4.470 0.001 0.000 0.280 138 S C -2.289 172.382 174.600 0.118 0.000 1.343 138 S CA -1.080 57.170 58.200 0.083 0.000 1.036 138 S CB -0.544 62.698 63.200 0.070 0.000 0.866 138 S HN 0.807 nan 8.310 nan 0.000 0.526 139 P HA 0.186 nan 4.420 nan 0.000 0.275 139 P C 0.026 177.402 177.300 0.127 0.000 1.227 139 P CA -0.499 62.601 63.100 0.000 0.000 0.781 139 P CB 0.297 31.930 31.700 -0.113 0.000 0.906 140 F N 0.313 120.394 119.950 0.219 0.000 2.695 140 F HA 0.569 5.097 4.527 0.001 0.000 0.303 140 F C -0.222 175.822 175.800 0.406 0.000 1.091 140 F CA -0.630 57.563 58.000 0.321 0.000 1.300 140 F CB 0.086 39.339 39.000 0.420 0.000 1.071 140 F HN 0.063 nan 8.300 nan 0.000 0.578 141 F N -0.036 119.747 119.950 -0.278 0.000 2.693 141 F HA 0.582 5.110 4.527 0.001 0.000 0.309 141 F C -1.008 174.530 175.800 -0.437 0.000 1.129 141 F CA -1.064 56.799 58.000 -0.228 0.000 0.948 141 F CB 1.679 40.539 39.000 -0.233 0.000 1.315 141 F HN -0.213 nan 8.300 nan 0.000 0.447 142 S N 1.825 117.268 115.700 -0.428 0.000 2.541 142 S HA 0.763 5.233 4.470 0.001 0.000 0.280 142 S C -1.402 172.976 174.600 -0.369 0.000 1.112 142 S CA -0.244 57.715 58.200 -0.401 0.000 0.925 142 S CB 1.806 64.813 63.200 -0.321 0.000 1.067 142 S HN 0.903 nan 8.310 nan 0.000 0.479 143 T N 1.841 116.162 114.554 -0.388 0.000 2.982 143 T HA 0.551 4.901 4.350 0.001 0.000 0.321 143 T C -0.474 174.050 174.700 -0.293 0.000 1.229 143 T CA -0.383 61.542 62.100 -0.293 0.000 1.044 143 T CB 1.646 70.329 68.868 -0.309 0.000 1.184 143 T HN 0.676 nan 8.240 nan 0.000 0.477 144 S N 2.873 118.420 115.700 -0.255 0.000 2.608 144 S HA 0.605 5.075 4.470 0.001 0.000 0.261 144 S C 0.291 174.633 174.600 -0.431 0.000 1.314 144 S CA -0.618 57.382 58.200 -0.333 0.000 0.992 144 S CB -0.027 63.013 63.200 -0.266 0.000 0.935 144 S HN 0.603 nan 8.310 nan 0.000 0.564 145 L N 1.882 122.674 121.223 -0.720 0.000 2.453 145 L HA 0.549 4.890 4.340 0.001 0.000 0.261 145 L C 1.014 177.422 176.870 -0.770 0.000 1.179 145 L CA -0.266 54.071 54.840 -0.837 0.000 0.813 145 L CB 0.461 41.789 42.059 -1.220 0.000 1.110 145 L HN 0.800 nan 8.230 nan 0.000 0.466 146 G N 1.388 109.956 108.800 -0.388 0.000 2.733 146 G HA2 0.745 4.706 3.960 0.001 0.000 0.288 146 G HA3 0.745 4.706 3.960 0.001 0.000 0.288 146 G C -1.342 173.576 174.900 0.029 0.000 1.373 146 G CA -0.542 44.489 45.100 -0.116 0.000 0.895 146 G HN 0.436 nan 8.290 nan 0.000 0.479 147 I N 0.608 121.236 120.570 0.096 0.000 2.468 147 I HA 0.275 4.445 4.170 0.001 0.000 0.284 147 I C -1.075 175.100 176.117 0.097 0.000 1.038 147 I CA -0.583 60.781 61.300 0.107 0.000 1.083 147 I CB 2.013 40.092 38.000 0.131 0.000 1.223 147 I HN 0.236 nan 8.210 nan 0.000 0.443 148 L N 9.043 130.335 121.223 0.115 0.000 2.276 148 L HA 0.717 5.057 4.340 0.001 0.000 0.286 148 L C -0.216 176.751 176.870 0.162 0.000 1.061 148 L CA -0.061 54.872 54.840 0.154 0.000 0.807 148 L CB 1.354 43.554 42.059 0.235 0.000 1.177 148 L HN 0.471 nan 8.230 nan 0.000 0.429 149 V N 2.225 122.216 119.914 0.128 0.000 3.160 149 V HA 0.683 4.803 4.120 0.001 0.000 0.310 149 V C -0.190 175.963 176.094 0.097 0.000 1.181 149 V CA -1.237 61.132 62.300 0.116 0.000 1.047 149 V CB 1.791 33.676 31.823 0.104 0.000 1.068 149 V HN 0.718 nan 8.190 nan 0.000 0.441 150 R N 0.929 121.481 120.500 0.086 0.000 2.531 150 R HA 0.510 4.851 4.340 0.001 0.000 0.273 150 R C 0.103 176.440 176.300 0.061 0.000 1.070 150 R CA 0.087 56.229 56.100 0.070 0.000 1.112 150 R CB 1.104 31.441 30.300 0.062 0.000 1.049 150 R HN 1.007 nan 8.270 nan 0.000 0.508 151 T N 1.100 115.685 114.554 0.052 0.000 2.928 151 T HA 0.040 4.391 4.350 0.001 0.000 0.305 151 T C 0.542 175.266 174.700 0.040 0.000 1.035 151 T CA -0.605 61.521 62.100 0.044 0.000 1.145 151 T CB 0.558 69.449 68.868 0.038 0.000 0.963 151 T HN 0.636 nan 8.240 nan 0.000 0.545 152 R N 0.066 120.587 120.500 0.035 0.000 3.875 152 R HA -0.145 4.196 4.340 0.001 0.000 0.321 152 R C 0.706 177.028 176.300 0.036 0.000 1.196 152 R CA 1.060 57.178 56.100 0.031 0.000 0.868 152 R CB -2.513 27.803 30.300 0.027 0.000 1.333 152 R HN 1.026 nan 8.270 nan 0.000 0.522 153 G N -0.502 108.326 108.800 0.046 0.000 3.271 153 G HA2 0.325 4.285 3.960 0.001 0.000 0.174 153 G HA3 0.325 4.285 3.960 0.001 0.000 0.174 153 G C -0.495 174.442 174.900 0.062 0.000 1.385 153 G CA -0.064 45.071 45.100 0.058 0.000 0.979 153 G HN 0.070 nan 8.290 nan 0.000 0.610 154 T N 1.636 116.246 114.554 0.092 0.000 2.888 154 T HA 0.320 4.670 4.350 0.001 0.000 0.301 154 T C -0.358 174.379 174.700 0.062 0.000 1.001 154 T CA 0.601 62.761 62.100 0.100 0.000 1.147 154 T CB 0.559 69.557 68.868 0.218 0.000 0.931 154 T HN 0.330 nan 8.240 nan 0.000 0.541 155 E N 2.773 122.985 120.200 0.020 0.000 2.171 155 E HA 0.599 4.949 4.350 0.001 0.000 0.271 155 E C -0.792 175.799 176.600 -0.014 0.000 0.916 155 E CA -0.617 55.788 56.400 0.008 0.000 0.774 155 E CB 1.590 31.288 29.700 -0.004 0.000 1.128 155 E HN 0.412 nan 8.360 nan 0.000 0.403 156 L N 1.382 122.603 121.223 -0.004 0.000 2.445 156 L HA 0.222 4.563 4.340 0.001 0.000 0.262 156 L C 0.921 177.783 176.870 -0.013 0.000 0.974 156 L CA -0.525 54.300 54.840 -0.026 0.000 0.822 156 L CB 2.147 44.190 42.059 -0.027 0.000 1.339 156 L HN 0.601 nan 8.230 nan 0.000 0.409 157 S N -0.050 115.635 115.700 -0.024 0.000 2.496 157 S HA 0.457 4.928 4.470 0.001 0.000 0.224 157 S C 0.697 175.300 174.600 0.004 0.000 0.996 157 S CA 0.362 58.559 58.200 -0.005 0.000 0.927 157 S CB 0.250 63.447 63.200 -0.005 0.000 0.774 157 S HN 1.106 nan 8.310 nan 0.000 0.524 158 G N 0.672 109.452 108.800 -0.034 0.000 2.340 158 G HA2 0.155 4.115 3.960 0.001 0.000 0.282 158 G HA3 0.155 4.115 3.960 0.001 0.000 0.282 158 G C -0.180 174.558 174.900 -0.270 0.000 1.312 158 G CA -0.337 44.715 45.100 -0.081 0.000 0.942 158 G HN 0.261 nan 8.290 nan 0.000 0.495 159 I N 0.685 120.898 120.570 -0.594 0.000 3.001 159 I HA 0.145 4.315 4.170 0.001 0.000 0.268 159 I C 1.651 177.409 176.117 -0.599 0.000 1.267 159 I CA 1.039 61.844 61.300 -0.826 0.000 1.472 159 I CB -0.259 36.897 38.000 -1.406 0.000 1.089 159 I HN 0.515 nan 8.210 nan 0.000 0.468 160 H N -0.526 118.426 119.070 -0.197 0.000 2.529 160 H HA 0.175 4.731 4.556 0.001 0.000 0.277 160 H C 0.275 175.532 175.328 -0.120 0.000 1.004 160 H CA -0.157 55.790 56.048 -0.169 0.000 1.167 160 H CB -0.198 29.483 29.762 -0.136 0.000 1.445 160 H HN 0.278 nan 8.280 nan 0.000 0.554 161 D N 2.133 122.527 120.400 -0.010 0.000 2.458 161 D HA -0.030 4.611 4.640 0.001 0.000 0.243 161 D C -1.583 174.747 176.300 0.050 0.000 1.146 161 D CA -1.439 52.552 54.000 -0.015 0.000 0.877 161 D CB 1.884 42.637 40.800 -0.079 0.000 1.176 161 D HN 0.076 nan 8.370 nan 0.000 0.461 162 P HA -0.136 nan 4.420 nan 0.000 0.218 162 P C 0.932 178.257 177.300 0.042 0.000 1.146 162 P CA 1.321 64.482 63.100 0.100 0.000 0.813 162 P CB 0.270 32.006 31.700 0.060 0.000 0.778 163 K N -0.853 119.487 120.400 -0.100 0.000 2.209 163 K HA -0.070 4.251 4.320 0.001 0.000 0.204 163 K C 1.809 178.267 176.600 -0.237 0.000 1.048 163 K CA 0.972 57.097 56.287 -0.269 0.000 0.940 163 K CB -0.441 31.768 32.500 -0.486 0.000 0.729 163 K HN 0.213 nan 8.250 nan 0.000 0.451 164 L N -0.455 120.637 121.223 -0.219 0.000 2.270 164 L HA -0.061 4.279 4.340 0.001 0.000 0.210 164 L C 2.009 178.680 176.870 -0.332 0.000 1.104 164 L CA 0.717 55.322 54.840 -0.392 0.000 0.804 164 L CB -0.263 41.416 42.059 -0.633 0.000 0.937 164 L HN 0.304 nan 8.230 nan 0.000 0.450 165 H N -1.493 117.444 119.070 -0.222 0.000 2.547 165 H HA 0.122 4.679 4.556 0.001 0.000 0.272 165 H C 0.131 175.064 175.328 -0.657 0.000 0.971 165 H CA 0.591 56.417 56.048 -0.370 0.000 1.245 165 H CB 0.546 30.089 29.762 -0.366 0.000 1.440 165 H HN 0.404 nan 8.280 nan 0.000 0.540 166 H N 0.303 119.380 119.070 0.012 0.000 2.429 166 H HA 0.212 4.769 4.556 0.001 0.000 0.231 166 H C -2.480 172.809 175.328 -0.065 0.000 1.416 166 H CA -1.723 54.310 56.048 -0.024 0.000 1.443 166 H CB 0.856 30.615 29.762 -0.005 0.000 1.591 166 H HN 0.159 nan 8.280 nan 0.000 0.507 167 P HA 0.021 nan 4.420 nan 0.000 0.271 167 P C 0.270 177.608 177.300 0.064 0.000 1.216 167 P CA -0.186 62.916 63.100 0.004 0.000 0.776 167 P CB 1.123 32.725 31.700 -0.163 0.000 0.881 168 S N 1.778 117.514 115.700 0.060 0.000 2.589 168 S HA 0.057 4.528 4.470 0.001 0.000 0.265 168 S C 0.269 174.985 174.600 0.194 0.000 1.342 168 S CA -0.732 57.519 58.200 0.084 0.000 1.005 168 S CB 0.197 63.406 63.200 0.016 0.000 0.909 168 S HN 0.576 nan 8.310 nan 0.000 0.555 169 Q N 0.321 120.214 119.800 0.155 0.000 2.274 169 Q HA 0.373 4.714 4.340 0.001 0.000 0.280 169 Q C 1.233 177.349 176.000 0.194 0.000 1.047 169 Q CA 0.929 56.838 55.803 0.178 0.000 0.907 169 Q CB -0.333 28.477 28.738 0.120 0.000 1.171 169 Q HN 1.367 nan 8.270 nan 0.000 0.381 170 G N 3.692 112.630 108.800 0.230 0.000 2.157 170 G HA2 -0.311 3.650 3.960 0.001 0.000 0.248 170 G HA3 -0.311 3.650 3.960 0.001 0.000 0.248 170 G C -0.413 174.618 174.900 0.219 0.000 0.979 170 G CA 0.011 45.224 45.100 0.187 0.000 0.650 170 G HN 0.634 nan 8.290 nan 0.000 0.529 171 F N 2.913 122.948 119.950 0.142 0.000 2.438 171 F HA 0.677 5.205 4.527 0.001 0.000 0.360 171 F C 0.733 176.586 175.800 0.087 0.000 1.118 171 F CA -1.188 56.894 58.000 0.136 0.000 1.164 171 F CB 0.402 39.508 39.000 0.177 0.000 1.131 171 F HN 0.102 nan 8.300 nan 0.000 0.527 172 R N 7.774 127.933 120.500 -0.568 0.000 2.310 172 R HA 0.527 4.868 4.340 0.001 0.000 0.324 172 R C -1.445 174.391 176.300 -0.773 0.000 0.955 172 R CA -0.575 54.884 56.100 -1.069 0.000 0.830 172 R CB 1.091 30.878 30.300 -0.855 0.000 1.154 172 R HN 0.626 nan 8.270 nan 0.000 0.458 173 F N -0.817 118.666 119.950 -0.779 0.000 2.619 173 F HA 0.909 5.436 4.527 0.001 0.000 0.308 173 F C -0.296 175.492 175.800 -0.020 0.000 1.097 173 F CA -1.043 56.754 58.000 -0.339 0.000 0.953 173 F CB 1.931 40.714 39.000 -0.361 0.000 1.287 173 F HN 0.548 nan 8.300 nan 0.000 0.446 174 G N 0.139 109.077 108.800 0.229 0.000 2.645 174 G HA2 0.564 4.524 3.960 0.001 0.000 0.292 174 G HA3 0.564 4.524 3.960 0.001 0.000 0.292 174 G C -2.008 173.121 174.900 0.382 0.000 1.415 174 G CA -0.408 44.834 45.100 0.237 0.000 0.785 174 G HN 0.929 nan 8.290 nan 0.000 0.483 175 T N -1.797 112.942 114.554 0.309 0.000 2.693 175 T HA 0.605 4.955 4.350 0.001 0.000 0.278 175 T C -0.838 174.067 174.700 0.341 0.000 0.994 175 T CA -0.322 61.949 62.100 0.284 0.000 1.033 175 T CB 1.507 70.479 68.868 0.173 0.000 1.342 175 T HN 0.611 nan 8.240 nan 0.000 0.538 176 V N 2.897 122.978 119.914 0.279 0.000 2.461 176 V HA 0.434 4.555 4.120 0.001 0.000 0.275 176 V C 0.679 176.885 176.094 0.187 0.000 1.047 176 V CA -0.533 61.916 62.300 0.249 0.000 0.955 176 V CB 0.827 32.803 31.823 0.256 0.000 0.988 176 V HN 0.702 nan 8.190 nan 0.000 0.471 177 R N 3.647 124.235 120.500 0.147 0.000 2.585 177 R HA 0.118 4.458 4.340 0.001 0.000 0.275 177 R C 0.630 177.020 176.300 0.150 0.000 1.018 177 R CA 0.229 56.403 56.100 0.123 0.000 1.072 177 R CB -0.043 30.303 30.300 0.077 0.000 0.953 177 R HN 0.823 nan 8.270 nan 0.000 0.419 178 E N -0.737 119.559 120.200 0.159 0.000 2.791 178 E HA -0.218 4.132 4.350 0.001 0.000 0.271 178 E C -0.547 176.206 176.600 0.256 0.000 1.044 178 E CA 0.883 57.394 56.400 0.185 0.000 0.814 178 E CB -1.190 28.599 29.700 0.148 0.000 1.400 178 E HN 0.741 nan 8.360 nan 0.000 0.423 179 S N -1.047 114.798 115.700 0.241 0.000 2.722 179 S HA 0.496 4.967 4.470 0.001 0.000 0.292 179 S C 1.316 176.022 174.600 0.176 0.000 1.135 179 S CA -0.205 58.131 58.200 0.226 0.000 1.003 179 S CB 1.873 65.172 63.200 0.165 0.000 1.067 179 S HN 0.250 nan 8.310 nan 0.000 0.546 180 S N 0.355 116.112 115.700 0.095 0.000 2.453 180 S HA 0.002 4.472 4.470 0.001 0.000 0.231 180 S C 1.867 176.533 174.600 0.110 0.000 1.005 180 S CA 0.540 58.798 58.200 0.097 0.000 0.949 180 S CB -1.042 62.163 63.200 0.009 0.000 0.774 180 S HN 1.059 nan 8.310 nan 0.000 0.510 181 A N 1.952 124.820 122.820 0.080 0.000 1.873 181 A HA -0.067 4.253 4.320 0.001 0.000 0.215 181 A C 2.202 179.932 177.584 0.244 0.000 1.186 181 A CA 1.486 53.602 52.037 0.132 0.000 0.616 181 A CB -0.891 18.138 19.000 0.047 0.000 0.823 181 A HN 0.689 nan 8.150 nan 0.000 0.442 182 E N -0.352 119.979 120.200 0.217 0.000 2.058 182 E HA -0.285 4.065 4.350 0.001 0.000 0.194 182 E C 1.628 178.380 176.600 0.253 0.000 0.997 182 E CA 1.545 58.105 56.400 0.267 0.000 0.801 182 E CB -0.212 29.638 29.700 0.250 0.000 0.746 182 E HN 0.532 nan 8.360 nan 0.000 0.450 183 D N -0.840 119.681 120.400 0.202 0.000 2.144 183 D HA -0.198 4.443 4.640 0.001 0.000 0.199 183 D C 1.773 178.152 176.300 0.132 0.000 0.984 183 D CA 1.018 55.101 54.000 0.138 0.000 0.834 183 D CB -0.254 40.644 40.800 0.163 0.000 0.955 183 D HN 0.319 nan 8.370 nan 0.000 0.465 184 Y N 0.386 120.743 120.300 0.096 0.000 2.145 184 Y HA -0.176 4.375 4.550 0.001 0.000 0.286 184 Y C 2.041 178.020 175.900 0.131 0.000 1.145 184 Y CA 1.371 59.529 58.100 0.098 0.000 1.148 184 Y CB -0.481 38.061 38.460 0.137 0.000 0.981 184 Y HN -0.107 nan 8.280 nan 0.000 0.507 185 V N 1.265 121.265 119.914 0.143 0.000 2.343 185 V HA -0.297 3.823 4.120 0.001 0.000 0.247 185 V C 2.566 178.684 176.094 0.039 0.000 1.051 185 V CA 2.256 64.652 62.300 0.159 0.000 1.036 185 V CB -0.832 31.211 31.823 0.367 0.000 0.654 185 V HN 0.374 nan 8.190 nan 0.000 0.451 186 R N -0.237 120.233 120.500 -0.049 0.000 2.083 186 R HA -0.203 4.137 4.340 0.001 0.000 0.237 186 R C 2.417 178.573 176.300 -0.241 0.000 1.137 186 R CA 1.919 57.793 56.100 -0.376 0.000 0.951 186 R CB -0.171 29.784 30.300 -0.576 0.000 0.851 186 R HN 0.609 nan 8.270 nan 0.000 0.434 187 Q N -0.752 118.920 119.800 -0.214 0.000 2.049 187 Q HA -0.056 4.284 4.340 0.001 0.000 0.198 187 Q C 2.140 177.954 176.000 -0.310 0.000 0.971 187 Q CA 1.832 57.507 55.803 -0.213 0.000 0.833 187 Q CB 0.153 28.795 28.738 -0.161 0.000 0.896 187 Q HN 0.295 nan 8.270 nan 0.000 0.434 188 S N -0.231 115.148 115.700 -0.534 0.000 2.425 188 S HA 0.051 4.521 4.470 0.001 0.000 0.225 188 S C 0.097 174.090 174.600 -1.011 0.000 1.024 188 S CA 0.561 58.219 58.200 -0.903 0.000 0.951 188 S CB 0.255 62.539 63.200 -1.525 0.000 0.796 188 S HN 0.183 nan 8.310 nan 0.000 0.498 189 F N 1.007 120.885 119.950 -0.119 0.000 2.710 189 F HA 0.377 4.905 4.527 0.001 0.000 0.345 189 F C -2.240 173.575 175.800 0.025 0.000 1.362 189 F CA -2.434 55.559 58.000 -0.013 0.000 1.175 189 F CB 1.080 40.080 39.000 -0.000 0.000 1.561 189 F HN -0.071 nan 8.300 nan 0.000 0.593 190 P HA -0.187 nan 4.420 nan 0.000 0.216 190 P C 1.085 178.489 177.300 0.173 0.000 1.150 190 P CA 1.675 64.841 63.100 0.109 0.000 0.837 190 P CB 0.431 32.155 31.700 0.040 0.000 0.786 191 E N -0.826 119.470 120.200 0.160 0.000 2.106 191 E HA -0.113 4.237 4.350 0.001 0.000 0.192 191 E C 2.146 178.840 176.600 0.157 0.000 0.984 191 E CA 0.821 57.306 56.400 0.142 0.000 0.806 191 E CB -0.449 29.318 29.700 0.110 0.000 0.750 191 E HN 0.219 nan 8.360 nan 0.000 0.458 192 M N 0.384 120.084 119.600 0.166 0.000 2.254 192 M HA -0.156 4.324 4.480 0.001 0.000 0.265 192 M C 2.399 178.823 176.300 0.207 0.000 1.066 192 M CA 1.269 56.660 55.300 0.152 0.000 1.123 192 M CB -0.059 32.553 32.600 0.021 0.000 1.388 192 M HN 0.172 nan 8.290 nan 0.000 0.425 193 H N -0.182 118.968 119.070 0.132 0.000 2.319 193 H HA -0.224 4.333 4.556 0.001 0.000 0.299 193 H C 1.800 177.166 175.328 0.064 0.000 1.092 193 H CA 2.307 58.415 56.048 0.100 0.000 1.302 193 H CB 0.002 29.813 29.762 0.082 0.000 1.373 193 H HN 0.448 nan 8.280 nan 0.000 0.497 194 E N 0.184 120.449 120.200 0.109 0.000 2.077 194 E HA -0.229 4.122 4.350 0.001 0.000 0.193 194 E C 2.247 178.825 176.600 -0.037 0.000 0.989 194 E CA 1.468 57.879 56.400 0.019 0.000 0.800 194 E CB -0.775 28.978 29.700 0.087 0.000 0.746 194 E HN 0.541 nan 8.360 nan 0.000 0.452 195 Y N 0.239 120.489 120.300 -0.084 0.000 2.224 195 Y HA -0.149 4.402 4.550 0.001 0.000 0.289 195 Y C 1.961 177.737 175.900 -0.207 0.000 1.146 195 Y CA 2.013 60.045 58.100 -0.114 0.000 1.182 195 Y CB -0.091 38.331 38.460 -0.064 0.000 0.983 195 Y HN 0.086 nan 8.280 nan 0.000 0.524 196 M N -0.525 118.972 119.600 -0.172 0.000 2.394 196 M HA -0.137 4.344 4.480 0.001 0.000 0.264 196 M C 2.021 178.156 176.300 -0.276 0.000 1.073 196 M CA 1.120 56.273 55.300 -0.244 0.000 1.111 196 M CB -0.167 32.347 32.600 -0.143 0.000 1.401 196 M HN 0.161 nan 8.290 nan 0.000 0.448 197 R N 0.957 121.260 120.500 -0.329 0.000 2.113 197 R HA -0.205 4.136 4.340 0.001 0.000 0.244 197 R C 2.150 178.264 176.300 -0.310 0.000 1.142 197 R CA 1.979 57.899 56.100 -0.301 0.000 0.953 197 R CB -0.731 29.408 30.300 -0.269 0.000 0.860 197 R HN 0.531 nan 8.270 nan 0.000 0.438 198 R N -0.397 119.808 120.500 -0.491 0.000 2.285 198 R HA -0.107 4.234 4.340 0.001 0.000 0.213 198 R C 0.658 176.596 176.300 -0.602 0.000 1.068 198 R CA 1.334 57.081 56.100 -0.588 0.000 1.004 198 R CB -0.093 29.730 30.300 -0.795 0.000 0.873 198 R HN 0.298 nan 8.270 nan 0.000 0.467 199 Y N 0.264 120.439 120.300 -0.209 0.000 2.444 199 Y HA 0.305 4.856 4.550 0.001 0.000 0.249 199 Y C 0.183 176.060 175.900 -0.039 0.000 1.134 199 Y CA -1.203 56.812 58.100 -0.141 0.000 1.261 199 Y CB 0.011 38.339 38.460 -0.220 0.000 1.143 199 Y HN -0.018 nan 8.280 nan 0.000 0.523 200 N N 1.065 119.803 118.700 0.064 0.000 2.415 200 N HA 0.262 5.003 4.740 0.001 0.000 0.248 200 N C -0.171 175.397 175.510 0.097 0.000 1.271 200 N CA 0.202 53.311 53.050 0.099 0.000 0.913 200 N CB 1.304 39.819 38.487 0.047 0.000 1.129 200 N HN 0.024 nan 8.380 nan 0.000 0.444 201 V N -1.331 118.647 119.914 0.107 0.000 2.960 201 V HA 0.525 4.646 4.120 0.001 0.000 0.315 201 V C -2.119 173.996 176.094 0.035 0.000 1.087 201 V CA -1.782 60.541 62.300 0.039 0.000 0.982 201 V CB 2.132 33.897 31.823 -0.097 0.000 1.039 201 V HN 0.373 nan 8.190 nan 0.000 0.437 202 P HA 0.253 nan 4.420 nan 0.000 0.221 202 P C 0.230 177.532 177.300 0.003 0.000 1.150 202 P CA 1.691 64.791 63.100 -0.000 0.000 0.800 202 P CB 0.250 31.935 31.700 -0.024 0.000 0.787 203 A N -2.719 120.090 122.820 -0.019 0.000 2.612 203 A HA 0.460 4.780 4.320 0.001 0.000 0.293 203 A C 1.069 178.656 177.584 0.004 0.000 1.075 203 A CA -0.245 51.786 52.037 -0.009 0.000 0.680 203 A CB -0.001 18.954 19.000 -0.075 0.000 1.279 203 A HN -0.177 nan 8.150 nan 0.000 0.411 204 T N 1.675 116.277 114.554 0.081 0.000 2.665 204 T HA -0.081 4.270 4.350 0.001 0.000 0.268 204 T C -0.864 173.824 174.700 -0.020 0.000 1.035 204 T CA 2.596 64.802 62.100 0.177 0.000 1.151 204 T CB -1.055 67.922 68.868 0.182 0.000 0.862 204 T HN 0.539 nan 8.240 nan 0.000 0.438 205 P HA -0.053 nan 4.420 nan 0.000 0.218 205 P C 1.068 178.206 177.300 -0.271 0.000 1.148 205 P CA 1.031 64.034 63.100 -0.160 0.000 0.822 205 P CB -0.109 31.490 31.700 -0.167 0.000 0.784 206 D N -0.746 119.440 120.400 -0.356 0.000 2.117 206 D HA -0.090 4.550 4.640 0.001 0.000 0.198 206 D C 2.265 178.021 176.300 -0.907 0.000 0.982 206 D CA 1.684 55.301 54.000 -0.639 0.000 0.828 206 D CB -1.028 39.407 40.800 -0.608 0.000 0.967 206 D HN 0.181 nan 8.370 nan 0.000 0.464 207 G N 0.931 109.190 108.800 -0.901 0.000 2.408 207 G HA2 -0.167 3.794 3.960 0.001 0.000 0.217 207 G HA3 -0.167 3.794 3.960 0.001 0.000 0.217 207 G C 1.902 176.204 174.900 -0.997 0.000 1.150 207 G CA 0.519 44.736 45.100 -1.471 0.000 0.776 207 G HN 0.208 nan 8.290 nan 0.000 0.542 208 V N 0.581 120.144 119.914 -0.585 0.000 2.295 208 V HA -0.241 3.880 4.120 0.001 0.000 0.246 208 V C 2.757 178.778 176.094 -0.122 0.000 1.049 208 V CA 2.279 64.478 62.300 -0.169 0.000 1.024 208 V CB -0.497 31.323 31.823 -0.003 0.000 0.648 208 V HN 0.521 nan 8.190 nan 0.000 0.447 209 Q N -0.998 118.702 119.800 -0.167 0.000 2.084 209 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 209 Q C 2.269 178.313 176.000 0.074 0.000 0.978 209 Q CA 1.920 57.690 55.803 -0.055 0.000 0.844 209 Q CB -0.167 28.520 28.738 -0.086 0.000 0.898 209 Q HN 0.668 nan 8.270 nan 0.000 0.426 210 Y N 0.151 120.369 120.300 -0.135 0.000 2.333 210 Y HA -0.178 4.373 4.550 0.001 0.000 0.290 210 Y C 2.063 177.915 175.900 -0.081 0.000 1.144 210 Y CA 0.545 58.579 58.100 -0.110 0.000 1.228 210 Y CB -0.372 38.003 38.460 -0.141 0.000 0.985 210 Y HN 0.269 nan 8.280 nan 0.000 0.542 211 L N 0.137 121.406 121.223 0.076 0.000 2.221 211 L HA -0.044 4.297 4.340 0.001 0.000 0.202 211 L C 2.122 179.029 176.870 0.063 0.000 1.074 211 L CA 1.567 56.447 54.840 0.067 0.000 0.795 211 L CB -0.545 41.563 42.059 0.082 0.000 0.960 211 L HN 0.126 nan 8.230 nan 0.000 0.458 212 K N 0.105 120.538 120.400 0.054 0.000 2.076 212 K HA -0.066 4.254 4.320 0.001 0.000 0.204 212 K C 0.384 177.012 176.600 0.046 0.000 1.051 212 K CA 0.444 56.762 56.287 0.051 0.000 0.949 212 K CB 0.243 32.770 32.500 0.044 0.000 0.726 212 K HN 0.295 nan 8.250 nan 0.000 0.443 213 N N 1.423 120.153 118.700 0.050 0.000 2.476 213 N HA 0.101 4.842 4.740 0.001 0.000 0.275 213 N C -1.014 174.521 175.510 0.041 0.000 1.190 213 N CA -0.227 52.850 53.050 0.046 0.000 0.977 213 N CB 0.906 39.424 38.487 0.051 0.000 1.200 213 N HN 0.067 nan 8.380 nan 0.000 0.515 214 D N 0.800 121.218 120.400 0.031 0.000 2.175 214 D HA 0.308 4.949 4.640 0.001 0.000 0.248 214 D C -1.806 174.504 176.300 0.017 0.000 1.047 214 D CA -0.800 53.212 54.000 0.020 0.000 0.883 214 D CB 0.952 41.763 40.800 0.018 0.000 1.180 214 D HN 0.333 nan 8.370 nan 0.000 0.438 215 P HA 0.123 nan 4.420 nan 0.000 0.276 215 P C -0.307 176.983 177.300 -0.018 0.000 1.235 215 P CA -0.253 62.841 63.100 -0.010 0.000 0.772 215 P CB 1.105 32.789 31.700 -0.026 0.000 0.871 216 E N 2.126 122.320 120.200 -0.010 0.000 2.299 216 E HA -0.001 4.350 4.350 0.001 0.000 0.272 216 E C 0.308 176.877 176.600 -0.051 0.000 1.043 216 E CA -0.073 56.322 56.400 -0.008 0.000 0.895 216 E CB 0.471 30.177 29.700 0.010 0.000 1.011 216 E HN 0.304 nan 8.360 nan 0.000 0.432 217 K N 3.503 123.851 120.400 -0.087 0.000 2.367 217 K HA 0.261 4.581 4.320 0.001 0.000 0.195 217 K C -0.094 176.430 176.600 -0.126 0.000 1.060 217 K CA 0.097 56.272 56.287 -0.186 0.000 1.022 217 K CB 0.602 32.793 32.500 -0.516 0.000 0.894 217 K HN 0.439 nan 8.250 nan 0.000 0.540 218 L N 0.546 121.741 121.223 -0.047 0.000 2.388 218 L HA 0.272 4.612 4.340 0.001 0.000 0.264 218 L C -0.004 176.845 176.870 -0.035 0.000 0.998 218 L CA -0.639 54.164 54.840 -0.061 0.000 0.817 218 L CB 2.205 44.283 42.059 0.031 0.000 1.338 218 L HN -0.048 nan 8.230 nan 0.000 0.414 219 D N 1.218 121.564 120.400 -0.089 0.000 2.301 219 D HA 0.212 4.852 4.640 0.001 0.000 0.206 219 D C 0.267 176.599 176.300 0.053 0.000 0.979 219 D CA 0.608 54.609 54.000 0.002 0.000 0.874 219 D CB 1.209 42.024 40.800 0.025 0.000 0.968 219 D HN 0.516 nan 8.370 nan 0.000 0.510 220 A N 0.246 123.082 122.820 0.025 0.000 2.594 220 A HA 0.541 4.862 4.320 0.001 0.000 0.295 220 A C -2.016 175.722 177.584 0.257 0.000 1.071 220 A CA -0.612 51.503 52.037 0.130 0.000 0.685 220 A CB 1.781 20.833 19.000 0.086 0.000 1.285 220 A HN -0.011 nan 8.150 nan 0.000 0.405 221 F N 1.767 121.773 119.950 0.094 0.000 2.562 221 F HA 0.704 5.232 4.527 0.001 0.000 0.319 221 F C -1.321 174.559 175.800 0.134 0.000 1.154 221 F CA -1.322 56.746 58.000 0.114 0.000 0.931 221 F CB 1.134 40.188 39.000 0.089 0.000 1.198 221 F HN 0.464 nan 8.300 nan 0.000 0.444 222 I N 7.793 128.266 120.570 -0.162 0.000 2.336 222 I HA 0.513 4.683 4.170 0.001 0.000 0.292 222 I C -0.435 175.391 176.117 -0.485 0.000 0.991 222 I CA -0.417 60.781 61.300 -0.171 0.000 1.227 222 I CB 1.556 39.634 38.000 0.131 0.000 1.366 222 I HN 0.698 nan 8.210 nan 0.000 0.466 223 M N 4.905 124.252 119.600 -0.422 0.000 3.012 223 M HA 0.330 4.810 4.480 0.001 0.000 0.272 223 M C -1.890 174.272 176.300 -0.230 0.000 1.187 223 M CA -0.653 54.422 55.300 -0.376 0.000 0.813 223 M CB 1.378 33.612 32.600 -0.609 0.000 1.626 223 M HN 0.279 nan 8.290 nan 0.000 0.507 224 D N 2.162 122.467 120.400 -0.157 0.000 2.583 224 D HA 0.017 4.658 4.640 0.001 0.000 0.232 224 D C 0.597 176.856 176.300 -0.068 0.000 1.128 224 D CA 0.459 54.389 54.000 -0.118 0.000 0.859 224 D CB 0.617 41.414 40.800 -0.005 0.000 1.169 224 D HN 0.547 nan 8.370 nan 0.000 0.481 225 K N 2.093 122.433 120.400 -0.101 0.000 2.147 225 K HA -0.157 4.163 4.320 0.001 0.000 0.205 225 K C 1.748 178.403 176.600 0.092 0.000 1.049 225 K CA 1.048 57.319 56.287 -0.027 0.000 0.936 225 K CB 0.051 32.508 32.500 -0.071 0.000 0.722 225 K HN 0.452 nan 8.250 nan 0.000 0.446 226 A N 0.975 123.877 122.820 0.136 0.000 1.972 226 A HA -0.122 4.199 4.320 0.001 0.000 0.219 226 A C 1.971 179.804 177.584 0.415 0.000 1.169 226 A CA 1.186 53.415 52.037 0.320 0.000 0.635 226 A CB -0.410 18.827 19.000 0.395 0.000 0.810 226 A HN 0.279 nan 8.150 nan 0.000 0.446 227 L N -1.007 120.393 121.223 0.295 0.000 2.095 227 L HA -0.040 4.300 4.340 0.001 0.000 0.204 227 L C 2.423 179.456 176.870 0.272 0.000 1.080 227 L CA 0.613 55.623 54.840 0.283 0.000 0.759 227 L CB -0.485 41.686 42.059 0.187 0.000 0.914 227 L HN 0.333 nan 8.230 nan 0.000 0.439 228 L N -0.412 120.928 121.223 0.195 0.000 2.093 228 L HA -0.173 4.168 4.340 0.001 0.000 0.208 228 L C 2.096 179.086 176.870 0.200 0.000 1.085 228 L CA 0.872 55.819 54.840 0.178 0.000 0.755 228 L CB -0.572 41.549 42.059 0.103 0.000 0.904 228 L HN 0.250 nan 8.230 nan 0.000 0.435 229 D N -0.739 119.800 120.400 0.232 0.000 2.178 229 D HA -0.217 4.424 4.640 0.001 0.000 0.202 229 D C 1.883 178.370 176.300 0.312 0.000 0.974 229 D CA 1.084 55.231 54.000 0.245 0.000 0.841 229 D CB -0.103 40.847 40.800 0.250 0.000 0.953 229 D HN 0.289 nan 8.370 nan 0.000 0.478 230 Y N 2.022 122.492 120.300 0.283 0.000 2.145 230 Y HA -0.173 4.378 4.550 0.001 0.000 0.286 230 Y C 2.042 178.019 175.900 0.128 0.000 1.145 230 Y CA 1.452 59.665 58.100 0.188 0.000 1.148 230 Y CB 0.056 38.519 38.460 0.005 0.000 0.981 230 Y HN -0.153 nan 8.280 nan 0.000 0.507 231 E N -0.321 119.939 120.200 0.100 0.000 2.110 231 E HA -0.164 4.186 4.350 0.001 0.000 0.193 231 E C 2.442 179.037 176.600 -0.009 0.000 0.988 231 E CA 1.439 57.844 56.400 0.009 0.000 0.804 231 E CB -0.576 29.197 29.700 0.123 0.000 0.745 231 E HN 0.423 nan 8.360 nan 0.000 0.458 232 V N 1.940 121.885 119.914 0.051 0.000 2.407 232 V HA -0.250 3.871 4.120 0.001 0.000 0.248 232 V C 2.621 178.723 176.094 0.013 0.000 1.055 232 V CA 2.015 64.343 62.300 0.048 0.000 1.049 232 V CB -0.729 31.142 31.823 0.080 0.000 0.662 232 V HN 0.336 nan 8.190 nan 0.000 0.455 233 S N 0.986 116.683 115.700 -0.005 0.000 2.447 233 S HA -0.074 4.397 4.470 0.001 0.000 0.233 233 S C 1.692 176.244 174.600 -0.080 0.000 1.006 233 S CA 1.438 59.630 58.200 -0.014 0.000 0.957 233 S CB -0.608 62.616 63.200 0.039 0.000 0.773 233 S HN 0.786 nan 8.310 nan 0.000 0.507 234 I N -0.945 119.525 120.570 -0.167 0.000 3.928 234 I HA 0.374 4.545 4.170 0.001 0.000 0.335 234 I C -0.107 175.974 176.117 -0.059 0.000 1.325 234 I CA -0.514 60.701 61.300 -0.142 0.000 1.107 234 I CB -0.210 37.643 38.000 -0.246 0.000 1.014 234 I HN -0.060 nan 8.210 nan 0.000 0.400 235 D N 2.471 122.852 120.400 -0.032 0.000 2.358 235 D HA 0.277 4.918 4.640 0.001 0.000 0.258 235 D C 1.150 177.454 176.300 0.005 0.000 1.223 235 D CA 0.221 54.221 54.000 -0.000 0.000 0.886 235 D CB 1.897 42.707 40.800 0.016 0.000 1.120 235 D HN 0.325 nan 8.370 nan 0.000 0.482 236 A N 3.860 126.685 122.820 0.010 0.000 2.169 236 A HA 0.012 4.333 4.320 0.001 0.000 0.212 236 A C 0.851 178.444 177.584 0.016 0.000 1.153 236 A CA 0.411 52.456 52.037 0.012 0.000 0.756 236 A CB 0.260 19.268 19.000 0.013 0.000 0.813 236 A HN 0.560 nan 8.150 nan 0.000 0.471 237 D N -1.721 118.690 120.400 0.019 0.000 2.571 237 D HA 0.174 4.815 4.640 0.001 0.000 0.239 237 D C -0.121 176.194 176.300 0.024 0.000 1.267 237 D CA -0.116 53.897 54.000 0.021 0.000 0.823 237 D CB -0.290 40.523 40.800 0.022 0.000 1.056 237 D HN 0.183 nan 8.370 nan 0.000 0.494 238 C N 1.484 120.798 119.300 0.025 0.000 3.744 238 C HA -0.187 4.274 4.460 0.001 0.000 0.290 238 C C 1.675 176.684 174.990 0.032 0.000 1.385 238 C CA 0.696 59.731 59.018 0.028 0.000 2.099 238 C CB -1.598 26.158 27.740 0.026 0.000 1.359 238 C HN 0.386 nan 8.230 nan 0.000 0.629 239 K N -0.730 119.691 120.400 0.035 0.000 2.370 239 K HA 0.325 4.645 4.320 0.001 0.000 0.194 239 K C 0.491 177.119 176.600 0.048 0.000 1.070 239 K CA 0.568 56.878 56.287 0.039 0.000 0.998 239 K CB 0.346 32.869 32.500 0.038 0.000 0.911 239 K HN 0.508 nan 8.250 nan 0.000 0.533 240 L N 1.666 122.920 121.223 0.052 0.000 2.354 240 L HA 0.510 4.851 4.340 0.001 0.000 0.264 240 L C -1.235 175.673 176.870 0.065 0.000 1.008 240 L CA -1.376 53.502 54.840 0.065 0.000 0.819 240 L CB 1.807 43.909 42.059 0.072 0.000 1.339 240 L HN -0.130 nan 8.230 nan 0.000 0.420 241 L N -0.783 120.484 121.223 0.074 0.000 2.568 241 L HA 0.793 5.133 4.340 0.001 0.000 0.257 241 L C -0.435 176.484 176.870 0.081 0.000 1.024 241 L CA -0.593 54.290 54.840 0.071 0.000 0.854 241 L CB 1.437 43.532 42.059 0.059 0.000 1.460 241 L HN 0.554 nan 8.230 nan 0.000 0.409 242 T N -0.264 114.336 114.554 0.077 0.000 2.867 242 T HA 0.868 5.219 4.350 0.001 0.000 0.282 242 T C 0.015 174.757 174.700 0.070 0.000 1.000 242 T CA -0.188 61.959 62.100 0.078 0.000 1.042 242 T CB 1.520 70.433 68.868 0.074 0.000 0.973 242 T HN 1.548 nan 8.240 nan 0.000 0.465 243 V N -1.526 118.434 119.914 0.076 0.000 3.102 243 V HA 1.018 5.138 4.120 0.001 0.000 0.312 243 V C 0.382 176.525 176.094 0.081 0.000 1.135 243 V CA -0.190 62.150 62.300 0.067 0.000 1.022 243 V CB 0.841 32.699 31.823 0.058 0.000 1.056 243 V HN 1.882 nan 8.190 nan 0.000 0.436 244 G N 1.247 110.086 108.800 0.066 0.000 2.756 244 G HA2 -0.053 3.908 3.960 0.001 0.000 0.678 244 G HA3 -0.053 3.908 3.960 0.001 0.000 0.678 244 G C -0.631 174.329 174.900 0.100 0.000 1.349 244 G CA -0.396 44.749 45.100 0.075 0.000 0.847 244 G HN 1.008 nan 8.290 nan 0.000 0.548 245 K N 0.666 121.130 120.400 0.107 0.000 2.168 245 K HA 0.403 4.724 4.320 0.001 0.000 0.258 245 K C -2.001 174.723 176.600 0.207 0.000 1.010 245 K CA -1.119 55.240 56.287 0.121 0.000 0.929 245 K CB 0.487 33.053 32.500 0.111 0.000 0.998 245 K HN 0.345 nan 8.250 nan 0.000 0.479 246 P HA 0.151 nan 4.420 nan 0.000 0.272 246 P C -0.778 176.676 177.300 0.256 0.000 1.223 246 P CA -0.004 63.165 63.100 0.115 0.000 0.784 246 P CB 0.223 31.931 31.700 0.013 0.000 0.923 247 F N -2.643 117.261 119.950 -0.076 0.000 2.693 247 F HA 0.681 5.209 4.527 0.001 0.000 0.309 247 F C -0.405 175.239 175.800 -0.259 0.000 1.129 247 F CA -1.438 56.495 58.000 -0.112 0.000 0.948 247 F CB 0.797 39.761 39.000 -0.060 0.000 1.315 247 F HN 0.507 nan 8.300 nan 0.000 0.447 248 A N 1.936 124.607 122.820 -0.249 0.000 2.610 248 A HA -0.209 4.111 4.320 0.001 0.000 0.299 248 A C -0.338 177.018 177.584 -0.379 0.000 1.487 248 A CA 0.692 52.447 52.037 -0.471 0.000 0.743 248 A CB -2.594 15.768 19.000 -1.063 0.000 1.070 248 A HN 0.764 nan 8.150 nan 0.000 0.439 249 I N 0.116 120.531 120.570 -0.257 0.000 2.556 249 I HA 0.275 4.445 4.170 0.001 0.000 0.284 249 I C 0.823 176.800 176.117 -0.233 0.000 1.114 249 I CA 0.771 61.923 61.300 -0.247 0.000 1.418 249 I CB 0.593 38.481 38.000 -0.187 0.000 1.394 249 I HN 0.547 nan 8.210 nan 0.000 0.552 250 E N 3.501 123.538 120.200 -0.272 0.000 2.383 250 E HA 0.490 4.840 4.350 0.001 0.000 0.275 250 E C -0.402 175.998 176.600 -0.333 0.000 0.918 250 E CA -0.876 55.360 56.400 -0.275 0.000 0.764 250 E CB 2.067 31.611 29.700 -0.260 0.000 1.252 250 E HN 0.683 nan 8.360 nan 0.000 0.449 251 G N 0.715 109.322 108.800 -0.321 0.000 2.476 251 G HA2 0.316 4.276 3.960 0.001 0.000 0.286 251 G HA3 0.316 4.276 3.960 0.001 0.000 0.286 251 G C -1.111 173.587 174.900 -0.337 0.000 1.177 251 G CA -0.154 44.736 45.100 -0.351 0.000 0.870 251 G HN 0.222 nan 8.290 nan 0.000 0.528 252 Y N -0.207 119.805 120.300 -0.480 0.000 2.323 252 Y HA 0.636 5.186 4.550 0.001 0.000 0.331 252 Y C 0.842 176.334 175.900 -0.681 0.000 1.092 252 Y CA -1.123 56.591 58.100 -0.644 0.000 1.150 252 Y CB 1.798 39.666 38.460 -0.986 0.000 1.200 252 Y HN 0.707 nan 8.280 nan 0.000 0.472 253 G N 2.277 111.028 108.800 -0.082 0.000 2.694 253 G HA2 0.626 4.586 3.960 0.001 0.000 0.290 253 G HA3 0.626 4.586 3.960 0.001 0.000 0.290 253 G C -1.414 173.817 174.900 0.551 0.000 1.386 253 G CA -0.961 44.288 45.100 0.248 0.000 0.872 253 G HN 0.508 nan 8.290 nan 0.000 0.475 254 I N 0.851 121.736 120.570 0.524 0.000 2.474 254 I HA 0.398 4.569 4.170 0.001 0.000 0.287 254 I C 1.066 177.357 176.117 0.290 0.000 1.048 254 I CA -0.256 61.282 61.300 0.397 0.000 1.383 254 I CB 1.440 39.596 38.000 0.259 0.000 1.412 254 I HN 0.486 nan 8.210 nan 0.000 0.531 255 G N 6.772 115.725 108.800 0.255 0.000 2.348 255 G HA2 0.696 4.657 3.960 0.001 0.000 0.312 255 G HA3 0.696 4.657 3.960 0.001 0.000 0.312 255 G C -0.902 173.960 174.900 -0.063 0.000 1.126 255 G CA -0.345 44.736 45.100 -0.032 0.000 0.865 255 G HN 0.431 nan 8.290 nan 0.000 0.474 256 L N 2.263 123.380 121.223 -0.177 0.000 2.341 256 L HA 0.533 4.873 4.340 0.001 0.000 0.254 256 L C -2.166 174.616 176.870 -0.148 0.000 1.040 256 L CA -2.239 52.528 54.840 -0.122 0.000 0.837 256 L CB 3.240 45.242 42.059 -0.094 0.000 1.425 256 L HN 0.321 nan 8.230 nan 0.000 0.414 257 P HA 0.113 nan 4.420 nan 0.000 0.270 257 P C -2.708 174.532 177.300 -0.101 0.000 1.223 257 P CA -1.256 61.787 63.100 -0.094 0.000 0.785 257 P CB -0.552 31.114 31.700 -0.057 0.000 0.923 258 P HA -0.025 nan 4.420 nan 0.000 0.268 258 P C -0.256 177.010 177.300 -0.056 0.000 1.205 258 P CA 0.427 63.477 63.100 -0.084 0.000 0.771 258 P CB -0.348 31.309 31.700 -0.071 0.000 0.858 259 N N -1.517 117.155 118.700 -0.047 0.000 2.741 259 N HA -0.181 4.559 4.740 0.001 0.000 0.250 259 N C -0.098 175.394 175.510 -0.030 0.000 1.115 259 N CA 0.616 53.647 53.050 -0.032 0.000 0.724 259 N CB -1.852 36.620 38.487 -0.024 0.000 1.090 259 N HN 0.464 nan 8.380 nan 0.000 0.558 260 S N 0.647 116.323 115.700 -0.040 0.000 2.533 260 S HA 0.186 4.657 4.470 0.001 0.000 0.282 260 S C -0.815 173.769 174.600 -0.026 0.000 1.304 260 S CA -1.290 56.887 58.200 -0.037 0.000 1.063 260 S CB 0.829 63.999 63.200 -0.050 0.000 0.881 260 S HN 0.078 nan 8.310 nan 0.000 0.493 261 P HA -0.014 nan 4.420 nan 0.000 0.230 261 P C 1.042 178.335 177.300 -0.012 0.000 1.158 261 P CA 0.789 63.882 63.100 -0.013 0.000 0.769 261 P CB 0.003 31.698 31.700 -0.009 0.000 0.807 262 L N -1.208 120.000 121.223 -0.024 0.000 2.313 262 L HA -0.033 4.307 4.340 0.001 0.000 0.214 262 L C 2.294 179.159 176.870 -0.009 0.000 1.119 262 L CA 1.043 55.870 54.840 -0.023 0.000 0.809 262 L CB -1.411 40.611 42.059 -0.061 0.000 0.933 262 L HN -0.029 nan 8.230 nan 0.000 0.449 263 T N -0.334 114.214 114.554 -0.010 0.000 2.684 263 T HA -0.205 4.145 4.350 0.001 0.000 0.267 263 T C 2.151 176.862 174.700 0.018 0.000 1.036 263 T CA 1.909 64.011 62.100 0.005 0.000 1.148 263 T CB -0.257 68.610 68.868 -0.002 0.000 0.863 263 T HN 0.556 nan 8.240 nan 0.000 0.436 264 S N 1.902 117.609 115.700 0.011 0.000 2.406 264 S HA -0.099 4.372 4.470 0.001 0.000 0.228 264 S C 1.808 176.416 174.600 0.013 0.000 1.020 264 S CA 1.231 59.439 58.200 0.013 0.000 0.965 264 S CB -0.665 62.540 63.200 0.009 0.000 0.798 264 S HN 0.564 nan 8.310 nan 0.000 0.488 265 N N 1.924 120.633 118.700 0.014 0.000 2.058 265 N HA 0.088 4.829 4.740 0.001 0.000 0.191 265 N C 1.731 177.249 175.510 0.014 0.000 1.037 265 N CA 1.743 54.803 53.050 0.016 0.000 0.848 265 N CB -0.454 38.051 38.487 0.030 0.000 1.021 265 N HN 0.370 nan 8.380 nan 0.000 0.422 266 I N 0.371 120.961 120.570 0.032 0.000 2.226 266 I HA -0.238 3.933 4.170 0.001 0.000 0.245 266 I C 1.948 178.079 176.117 0.024 0.000 1.100 266 I CA 0.881 62.208 61.300 0.044 0.000 1.374 266 I CB -0.265 37.779 38.000 0.073 0.000 1.057 266 I HN 0.123 nan 8.210 nan 0.000 0.413 267 S N 0.346 116.068 115.700 0.035 0.000 2.382 267 S HA -0.203 4.268 4.470 0.001 0.000 0.228 267 S C 1.856 176.457 174.600 0.002 0.000 1.027 267 S CA 1.347 59.571 58.200 0.041 0.000 0.991 267 S CB -0.268 62.959 63.200 0.045 0.000 0.823 267 S HN 0.473 nan 8.310 nan 0.000 0.469 268 E N 0.783 120.972 120.200 -0.018 0.000 2.110 268 E HA -0.086 4.265 4.350 0.001 0.000 0.193 268 E C 1.988 178.521 176.600 -0.113 0.000 0.988 268 E CA 0.882 57.259 56.400 -0.039 0.000 0.804 268 E CB -0.221 29.464 29.700 -0.025 0.000 0.745 268 E HN 0.413 nan 8.360 nan 0.000 0.458 269 L N 0.510 121.617 121.223 -0.194 0.000 2.072 269 L HA -0.142 4.198 4.340 0.001 0.000 0.205 269 L C 2.398 178.832 176.870 -0.727 0.000 1.079 269 L CA 0.754 55.292 54.840 -0.503 0.000 0.752 269 L CB -0.245 41.516 42.059 -0.496 0.000 0.906 269 L HN 0.157 nan 8.230 nan 0.000 0.436 270 I N -0.865 119.516 120.570 -0.315 0.000 2.163 270 I HA -0.355 3.816 4.170 0.001 0.000 0.243 270 I C 2.859 179.005 176.117 0.049 0.000 1.085 270 I CA 1.532 62.808 61.300 -0.039 0.000 1.347 270 I CB -0.307 37.789 38.000 0.159 0.000 1.044 270 I HN 0.258 nan 8.210 nan 0.000 0.408 271 S N 0.177 115.890 115.700 0.020 0.000 2.359 271 S HA -0.323 4.148 4.470 0.001 0.000 0.224 271 S C 2.090 176.752 174.600 0.104 0.000 1.035 271 S CA 2.063 60.303 58.200 0.067 0.000 1.018 271 S CB -0.340 62.885 63.200 0.041 0.000 0.876 271 S HN 0.484 nan 8.310 nan 0.000 0.448 272 Q N -1.017 118.809 119.800 0.043 0.000 2.045 272 Q HA -0.191 4.150 4.340 0.001 0.000 0.206 272 Q C 1.943 178.161 176.000 0.364 0.000 0.991 272 Q CA 2.112 58.005 55.803 0.151 0.000 0.851 272 Q CB -0.394 28.321 28.738 -0.039 0.000 0.911 272 Q HN 0.707 nan 8.270 nan 0.000 0.418 273 Y N 0.917 121.348 120.300 0.218 0.000 2.165 273 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 273 Y C 2.226 178.314 175.900 0.315 0.000 1.155 273 Y CA 1.185 59.461 58.100 0.293 0.000 1.164 273 Y CB -0.516 38.175 38.460 0.385 0.000 0.978 273 Y HN 0.160 nan 8.280 nan 0.000 0.513 274 K N -0.349 120.296 120.400 0.409 0.000 2.002 274 K HA -0.105 4.216 4.320 0.001 0.000 0.209 274 K C 2.050 178.773 176.600 0.204 0.000 1.048 274 K CA 1.687 58.140 56.287 0.277 0.000 0.930 274 K CB -0.353 32.270 32.500 0.205 0.000 0.714 274 K HN 0.086 nan 8.250 nan 0.000 0.438 275 S N 0.306 116.117 115.700 0.185 0.000 2.555 275 S HA -0.046 4.424 4.470 0.001 0.000 0.230 275 S C 0.532 175.038 174.600 -0.157 0.000 0.978 275 S CA 0.755 58.970 58.200 0.025 0.000 0.934 275 S CB -0.123 63.072 63.200 -0.009 0.000 0.766 275 S HN 0.343 nan 8.310 nan 0.000 0.533 276 H N -0.618 118.539 119.070 0.145 0.000 2.674 276 H HA 0.394 4.951 4.556 0.001 0.000 0.274 276 H C 1.410 176.828 175.328 0.151 0.000 1.121 276 H CA 0.131 56.258 56.048 0.133 0.000 1.132 276 H CB 0.431 30.272 29.762 0.131 0.000 1.606 276 H HN 0.309 nan 8.280 nan 0.000 0.558 277 G N 0.423 109.358 108.800 0.225 0.000 2.176 277 G HA2 -0.394 3.567 3.960 0.001 0.000 0.253 277 G HA3 -0.394 3.567 3.960 0.001 0.000 0.253 277 G C 0.983 176.025 174.900 0.236 0.000 0.979 277 G CA 0.469 45.680 45.100 0.185 0.000 0.641 277 G HN 0.418 nan 8.290 nan 0.000 0.530 278 F N 1.233 121.257 119.950 0.124 0.000 2.186 278 F HA 0.132 4.660 4.527 0.003 0.000 0.299 278 F C 2.541 178.387 175.800 0.077 0.000 1.090 278 F CA 2.155 60.186 58.000 0.052 0.000 1.307 278 F CB -0.098 38.874 39.000 -0.047 0.000 1.019 278 F HN 0.182 nan 8.300 nan 0.000 0.489 279 M N -0.195 119.480 119.600 0.124 0.000 2.296 279 M HA -0.138 4.342 4.480 0.001 0.000 0.265 279 M C 1.562 177.934 176.300 0.120 0.000 1.064 279 M CA 1.114 56.468 55.300 0.090 0.000 1.109 279 M CB -1.338 31.444 32.600 0.302 0.000 1.396 279 M HN 0.063 nan 8.290 nan 0.000 0.430 280 D N 0.352 120.816 120.400 0.107 0.000 2.144 280 D HA -0.069 4.571 4.640 0.001 0.000 0.200 280 D C 2.319 178.676 176.300 0.095 0.000 0.978 280 D CA 0.892 54.956 54.000 0.106 0.000 0.833 280 D CB -0.166 40.675 40.800 0.069 0.000 0.961 280 D HN 0.119 nan 8.370 nan 0.000 0.470 281 V N 1.051 120.976 119.914 0.019 0.000 2.295 281 V HA -0.217 3.904 4.120 0.001 0.000 0.246 281 V C 2.580 178.620 176.094 -0.089 0.000 1.049 281 V CA 1.202 63.486 62.300 -0.027 0.000 1.024 281 V CB -0.446 31.367 31.823 -0.017 0.000 0.648 281 V HN 0.224 nan 8.190 nan 0.000 0.447 282 L N -0.878 120.200 121.223 -0.242 0.000 2.093 282 L HA -0.179 4.161 4.340 0.001 0.000 0.208 282 L C 2.633 179.618 176.870 0.192 0.000 1.085 282 L CA 1.737 56.433 54.840 -0.240 0.000 0.755 282 L CB -0.921 40.617 42.059 -0.869 0.000 0.904 282 L HN 0.460 nan 8.230 nan 0.000 0.435 283 H N 0.678 119.920 119.070 0.288 0.000 2.353 283 H HA -0.179 4.378 4.556 0.001 0.000 0.300 283 H C 1.656 177.194 175.328 0.349 0.000 1.090 283 H CA 1.913 58.267 56.048 0.509 0.000 1.327 283 H CB 0.187 30.179 29.762 0.383 0.000 1.383 283 H HN 0.321 nan 8.280 nan 0.000 0.508 284 D N 0.547 121.141 120.400 0.324 0.000 2.117 284 D HA -0.139 4.501 4.640 0.001 0.000 0.197 284 D C 2.274 178.605 176.300 0.052 0.000 0.987 284 D CA 0.919 55.034 54.000 0.191 0.000 0.829 284 D CB -0.148 40.716 40.800 0.107 0.000 0.961 284 D HN 0.391 nan 8.370 nan 0.000 0.460 285 K N -0.644 119.711 120.400 -0.075 0.000 2.057 285 K HA -0.135 4.185 4.320 0.001 0.000 0.206 285 K C 1.711 178.019 176.600 -0.486 0.000 1.050 285 K CA 1.096 57.150 56.287 -0.388 0.000 0.935 285 K CB -0.050 32.073 32.500 -0.628 0.000 0.715 285 K HN 0.187 nan 8.250 nan 0.000 0.439 286 W N -1.040 120.295 121.300 0.057 0.000 2.907 286 W HA 0.200 4.860 4.660 0.000 0.000 0.271 286 W C 0.226 176.683 176.519 -0.103 0.000 1.253 286 W CA -0.792 56.541 57.345 -0.019 0.000 1.501 286 W CB 0.281 29.716 29.460 -0.041 0.000 1.047 286 W HN -0.088 nan 8.180 nan 0.000 0.610 287 Y N 0.000 120.379 120.300 0.132 0.000 2.660 287 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 287 Y CA 0.000 58.173 58.100 0.122 0.000 1.940 287 Y CB 0.000 38.357 38.460 -0.172 0.000 1.050 287 Y HN 0.000 nan 8.280 nan 0.000 0.758