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 1pbf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREASGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YAVQVPLTEK VEDWSDERFW TELKARLPAE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 K N 0.894 121.326 120.400 0.053 0.000 2.340 2 K HA 0.902 5.222 4.320 0.000 0.000 0.244 2 K C -1.526 175.101 176.600 0.044 0.000 0.973 2 K CA -0.144 56.173 56.287 0.049 0.000 0.828 2 K CB 2.815 35.334 32.500 0.031 0.000 1.226 2 K HN 0.919 nan 8.250 nan 0.000 0.437 3 T N 0.125 114.706 114.554 0.045 0.000 2.693 3 T HA 0.169 4.520 4.350 0.000 0.000 0.304 3 T C -0.260 174.464 174.700 0.041 0.000 1.471 3 T CA -0.372 61.748 62.100 0.034 0.000 0.993 3 T CB 1.582 70.471 68.868 0.035 0.000 1.554 3 T HN 0.688 nan 8.240 nan 0.000 0.496 4 Q N -0.241 119.575 119.800 0.026 0.000 2.178 4 Q HA 0.331 4.671 4.340 0.000 0.000 0.195 4 Q C -0.087 176.008 176.000 0.159 0.000 0.960 4 Q CA 0.676 56.516 55.803 0.061 0.000 0.843 4 Q CB 0.533 29.193 28.738 -0.129 0.000 0.927 4 Q HN 0.362 nan 8.270 nan 0.000 0.487 5 V N 1.242 121.226 119.914 0.117 0.000 2.409 5 V HA 0.508 4.629 4.120 0.000 0.000 0.290 5 V C -0.814 175.335 176.094 0.092 0.000 1.017 5 V CA -0.805 61.594 62.300 0.166 0.000 0.841 5 V CB 1.267 33.188 31.823 0.163 0.000 1.003 5 V HN 0.208 nan 8.190 nan 0.000 0.426 6 A N 6.667 129.543 122.820 0.094 0.000 2.320 6 A HA 0.803 5.123 4.320 0.000 0.000 0.287 6 A C -0.377 177.223 177.584 0.026 0.000 1.181 6 A CA -0.258 51.803 52.037 0.040 0.000 0.831 6 A CB 0.177 19.204 19.000 0.045 0.000 1.102 6 A HN 0.791 nan 8.150 nan 0.000 0.513 7 I N 4.173 124.732 120.570 -0.019 0.000 2.355 7 I HA 0.238 4.408 4.170 0.000 0.000 0.288 7 I C -0.702 175.377 176.117 -0.063 0.000 0.999 7 I CA -0.615 60.669 61.300 -0.026 0.000 1.163 7 I CB 1.386 39.367 38.000 -0.031 0.000 1.316 7 I HN 0.408 nan 8.210 nan 0.000 0.454 8 I N 5.404 125.947 120.570 -0.046 0.000 2.325 8 I HA 0.551 4.722 4.170 0.000 0.000 0.291 8 I C 0.720 176.804 176.117 -0.055 0.000 1.019 8 I CA -0.238 61.022 61.300 -0.065 0.000 1.302 8 I CB 0.166 38.137 38.000 -0.049 0.000 1.401 8 I HN 0.816 nan 8.210 nan 0.000 0.485 9 G N 4.676 113.431 108.800 -0.075 0.000 2.911 9 G HA2 0.179 4.140 3.960 0.000 0.000 0.686 9 G HA3 0.179 4.140 3.960 0.000 0.000 0.686 9 G C -0.273 174.593 174.900 -0.056 0.000 1.136 9 G CA -0.353 44.717 45.100 -0.051 0.000 0.764 9 G HN 0.997 nan 8.290 nan 0.000 0.626 10 A N 1.459 124.255 122.820 -0.039 0.000 2.713 10 A HA 0.774 5.095 4.320 0.000 0.000 0.296 10 A C 1.408 179.016 177.584 0.040 0.000 1.255 10 A CA 1.170 53.192 52.037 -0.025 0.000 0.955 10 A CB -0.185 18.778 19.000 -0.062 0.000 1.149 10 A HN 2.191 nan 8.150 nan 0.000 0.538 11 G N 0.277 109.098 108.800 0.036 0.000 2.588 11 G HA2 0.396 4.356 3.960 0.000 0.000 0.278 11 G HA3 0.396 4.356 3.960 0.000 0.000 0.278 11 G C -0.766 174.158 174.900 0.040 0.000 1.307 11 G CA -0.705 44.424 45.100 0.049 0.000 1.016 11 G HN 0.112 nan 8.290 nan 0.000 0.503 12 P HA -0.099 nan 4.420 nan 0.000 0.219 12 P C 1.854 179.176 177.300 0.037 0.000 1.146 12 P CA 1.348 64.471 63.100 0.039 0.000 0.808 12 P CB 0.156 31.882 31.700 0.043 0.000 0.779 13 S N 0.305 116.027 115.700 0.038 0.000 2.344 13 S HA -0.083 4.387 4.470 0.000 0.000 0.217 13 S C 2.353 176.968 174.600 0.025 0.000 1.033 13 S CA 1.732 59.956 58.200 0.039 0.000 1.017 13 S CB -1.442 61.782 63.200 0.040 0.000 0.941 13 S HN 0.298 nan 8.310 nan 0.000 0.430 14 G N 1.678 110.486 108.800 0.014 0.000 2.446 14 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 14 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 14 G C 1.368 176.261 174.900 -0.012 0.000 1.168 14 G CA 0.855 45.953 45.100 -0.004 0.000 0.771 14 G HN 0.425 nan 8.290 nan 0.000 0.551 15 L N -0.462 120.758 121.223 -0.005 0.000 2.046 15 L HA -0.035 4.305 4.340 0.000 0.000 0.208 15 L C 2.702 179.565 176.870 -0.013 0.000 1.077 15 L CA 0.470 55.305 54.840 -0.008 0.000 0.747 15 L CB -0.477 41.590 42.059 0.013 0.000 0.896 15 L HN 0.200 nan 8.230 nan 0.000 0.432 16 L N -0.306 120.915 121.223 -0.003 0.000 2.056 16 L HA -0.185 4.155 4.340 0.000 0.000 0.207 16 L C 2.297 179.141 176.870 -0.044 0.000 1.078 16 L CA 1.565 56.395 54.840 -0.016 0.000 0.749 16 L CB -0.528 41.536 42.059 0.007 0.000 0.901 16 L HN 0.118 nan 8.230 nan 0.000 0.433 17 L N -0.335 120.876 121.223 -0.019 0.000 2.017 17 L HA 0.001 4.341 4.340 0.000 0.000 0.208 17 L C 2.339 179.195 176.870 -0.024 0.000 1.073 17 L CA 2.116 56.947 54.840 -0.016 0.000 0.745 17 L CB -1.432 40.636 42.059 0.016 0.000 0.894 17 L HN 0.292 nan 8.230 nan 0.000 0.432 18 G N -1.541 107.248 108.800 -0.018 0.000 2.422 18 G HA2 -0.334 3.626 3.960 0.000 0.000 0.218 18 G HA3 -0.334 3.626 3.960 0.000 0.000 0.218 18 G C 1.524 176.419 174.900 -0.009 0.000 1.146 18 G CA 0.877 45.970 45.100 -0.012 0.000 0.769 18 G HN 0.452 nan 8.290 nan 0.000 0.547 19 Q N -0.065 119.713 119.800 -0.037 0.000 2.083 19 Q HA 0.154 4.495 4.340 0.000 0.000 0.198 19 Q C 2.546 178.513 176.000 -0.055 0.000 0.969 19 Q CA 0.870 56.653 55.803 -0.034 0.000 0.838 19 Q CB -0.375 28.336 28.738 -0.045 0.000 0.900 19 Q HN 0.491 nan 8.270 nan 0.000 0.436 20 L N -0.500 120.619 121.223 -0.173 0.000 2.046 20 L HA -0.174 4.166 4.340 0.000 0.000 0.208 20 L C 2.243 178.974 176.870 -0.233 0.000 1.077 20 L CA 0.950 55.547 54.840 -0.405 0.000 0.747 20 L CB -0.405 41.121 42.059 -0.889 0.000 0.896 20 L HN 0.267 nan 8.230 nan 0.000 0.432 21 L N -1.219 119.976 121.223 -0.047 0.000 2.046 21 L HA -0.265 4.075 4.340 0.000 0.000 0.208 21 L C 2.655 179.572 176.870 0.078 0.000 1.077 21 L CA 1.281 56.188 54.840 0.112 0.000 0.747 21 L CB -0.644 41.474 42.059 0.099 0.000 0.896 21 L HN 0.323 nan 8.230 nan 0.000 0.432 22 H N 0.566 119.622 119.070 -0.023 0.000 2.319 22 H HA -0.190 4.366 4.556 0.000 0.000 0.299 22 H C 2.204 177.524 175.328 -0.012 0.000 1.092 22 H CA 1.757 57.791 56.048 -0.024 0.000 1.302 22 H CB 0.148 29.892 29.762 -0.029 0.000 1.373 22 H HN 0.043 nan 8.280 nan 0.000 0.497 23 K N -0.482 119.953 120.400 0.058 0.000 2.360 23 K HA -0.029 4.292 4.320 0.000 0.000 0.201 23 K C 1.663 178.265 176.600 0.003 0.000 1.046 23 K CA 0.763 57.058 56.287 0.013 0.000 0.945 23 K CB 0.082 32.596 32.500 0.023 0.000 0.750 23 K HN 0.397 nan 8.250 nan 0.000 0.464 24 A N -0.322 122.521 122.820 0.038 0.000 2.308 24 A HA 0.261 4.581 4.320 0.000 0.000 0.217 24 A C 1.316 178.895 177.584 -0.009 0.000 1.216 24 A CA 0.790 52.869 52.037 0.070 0.000 0.864 24 A CB 0.132 19.258 19.000 0.210 0.000 0.902 24 A HN 0.373 nan 8.150 nan 0.000 0.499 25 G N -0.845 107.903 108.800 -0.087 0.000 2.234 25 G HA2 -0.206 3.754 3.960 0.000 0.000 0.235 25 G HA3 -0.206 3.754 3.960 0.000 0.000 0.235 25 G C 0.031 174.839 174.900 -0.153 0.000 0.997 25 G CA 0.095 45.117 45.100 -0.130 0.000 0.623 25 G HN 0.382 nan 8.290 nan 0.000 0.514 26 I N 3.226 123.715 120.570 -0.136 0.000 2.505 26 I HA 0.259 4.430 4.170 0.000 0.000 0.287 26 I C 0.035 176.068 176.117 -0.140 0.000 1.104 26 I CA -0.649 60.518 61.300 -0.221 0.000 1.387 26 I CB 0.645 38.502 38.000 -0.237 0.000 1.404 26 I HN 0.042 nan 8.210 nan 0.000 0.528 27 D N 6.241 126.555 120.400 -0.144 0.000 2.350 27 D HA 0.214 4.854 4.640 0.000 0.000 0.249 27 D C -0.169 176.120 176.300 -0.019 0.000 1.119 27 D CA 0.020 53.996 54.000 -0.040 0.000 0.886 27 D CB 0.829 41.609 40.800 -0.033 0.000 1.195 27 D HN 0.631 nan 8.370 nan 0.000 0.437 28 N N -0.907 117.815 118.700 0.037 0.000 2.321 28 N HA 0.616 5.356 4.740 0.000 0.000 0.290 28 N C -1.529 173.986 175.510 0.009 0.000 1.212 28 N CA -0.925 52.139 53.050 0.024 0.000 0.767 28 N CB 1.661 40.165 38.487 0.029 0.000 1.494 28 N HN 0.032 nan 8.380 nan 0.000 0.479 29 V N 0.997 120.902 119.914 -0.015 0.000 2.588 29 V HA 0.470 4.590 4.120 0.000 0.000 0.304 29 V C -0.503 175.533 176.094 -0.096 0.000 1.042 29 V CA -0.678 61.589 62.300 -0.054 0.000 0.877 29 V CB 1.433 33.225 31.823 -0.051 0.000 0.996 29 V HN 0.672 nan 8.190 nan 0.000 0.425 30 I N 5.069 125.552 120.570 -0.144 0.000 2.412 30 I HA 0.438 4.608 4.170 0.000 0.000 0.296 30 I C -1.144 174.809 176.117 -0.273 0.000 0.987 30 I CA -0.741 60.447 61.300 -0.186 0.000 1.180 30 I CB 1.841 39.724 38.000 -0.195 0.000 1.340 30 I HN 0.309 nan 8.210 nan 0.000 0.455 31 L N 5.880 126.942 121.223 -0.269 0.000 2.319 31 L HA 0.402 4.742 4.340 0.000 0.000 0.281 31 L C -0.337 176.383 176.870 -0.249 0.000 1.005 31 L CA -0.327 54.318 54.840 -0.325 0.000 0.828 31 L CB 1.268 43.106 42.059 -0.368 0.000 1.227 31 L HN 0.463 nan 8.230 nan 0.000 0.415 32 E N 2.462 122.503 120.200 -0.265 0.000 2.199 32 E HA 0.358 4.708 4.350 0.000 0.000 0.265 32 E C 0.696 177.258 176.600 -0.064 0.000 0.882 32 E CA -0.486 55.819 56.400 -0.159 0.000 0.759 32 E CB 1.383 30.965 29.700 -0.197 0.000 1.148 32 E HN 0.415 nan 8.360 nan 0.000 0.412 33 R N 3.064 123.538 120.500 -0.043 0.000 2.092 33 R HA -0.039 4.301 4.340 0.000 0.000 0.231 33 R C 0.239 176.523 176.300 -0.027 0.000 1.119 33 R CA 1.035 57.115 56.100 -0.033 0.000 0.970 33 R CB 0.220 30.486 30.300 -0.056 0.000 0.864 33 R HN 0.571 nan 8.270 nan 0.000 0.440 34 Q N 0.344 120.129 119.800 -0.026 0.000 2.173 34 Q HA 0.165 4.505 4.340 0.000 0.000 0.186 34 Q C -0.033 176.034 176.000 0.112 0.000 1.018 34 Q CA 0.013 55.786 55.803 -0.051 0.000 1.064 34 Q CB 0.970 29.594 28.738 -0.190 0.000 1.130 34 Q HN 0.229 nan 8.270 nan 0.000 0.553 35 T N -3.053 111.543 114.554 0.071 0.000 2.943 35 T HA 0.331 4.681 4.350 0.000 0.000 0.284 35 T C -2.080 172.575 174.700 -0.075 0.000 1.015 35 T CA -1.943 60.159 62.100 0.004 0.000 1.042 35 T CB 1.233 70.100 68.868 -0.001 0.000 1.055 35 T HN 0.120 nan 8.240 nan 0.000 0.500 36 P HA -0.123 nan 4.420 nan 0.000 0.217 36 P C 1.027 178.259 177.300 -0.112 0.000 1.148 36 P CA 1.086 63.960 63.100 -0.376 0.000 0.828 36 P CB 0.053 31.415 31.700 -0.562 0.000 0.783 37 D N -1.783 118.574 120.400 -0.072 0.000 2.097 37 D HA -0.192 4.448 4.640 0.000 0.000 0.197 37 D C 1.953 178.265 176.300 0.020 0.000 0.984 37 D CA 1.164 55.148 54.000 -0.027 0.000 0.826 37 D CB -0.981 39.807 40.800 -0.020 0.000 0.973 37 D HN 0.212 nan 8.370 nan 0.000 0.460 38 Y N 2.285 122.560 120.300 -0.041 0.000 2.165 38 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 38 Y C 2.377 178.274 175.900 -0.006 0.000 1.155 38 Y CA 1.000 59.090 58.100 -0.016 0.000 1.164 38 Y CB -0.352 38.106 38.460 -0.003 0.000 0.978 38 Y HN -0.238 nan 8.280 nan 0.000 0.513 39 V N -0.470 119.592 119.914 0.247 0.000 2.343 39 V HA -0.276 3.844 4.120 0.000 0.000 0.247 39 V C 2.107 178.239 176.094 0.064 0.000 1.051 39 V CA 1.403 63.807 62.300 0.174 0.000 1.036 39 V CB -0.731 31.189 31.823 0.161 0.000 0.654 39 V HN 0.295 nan 8.190 nan 0.000 0.451 40 L N 1.080 122.315 121.223 0.020 0.000 2.552 40 L HA 0.127 4.467 4.340 0.000 0.000 0.227 40 L C 2.255 179.094 176.870 -0.052 0.000 1.146 40 L CA 1.578 56.407 54.840 -0.019 0.000 0.858 40 L CB -1.448 40.593 42.059 -0.030 0.000 0.969 40 L HN 0.355 nan 8.230 nan 0.000 0.451 41 G N -0.876 107.873 108.800 -0.085 0.000 2.712 41 G HA2 -0.090 3.870 3.960 0.000 0.000 0.212 41 G HA3 -0.090 3.870 3.960 0.000 0.000 0.212 41 G C 0.878 175.704 174.900 -0.123 0.000 1.142 41 G CA -0.317 44.700 45.100 -0.139 0.000 0.789 41 G HN 0.267 nan 8.290 nan 0.000 0.535 42 R N 0.668 121.120 120.500 -0.080 0.000 2.267 42 R HA 0.268 4.609 4.340 0.000 0.000 0.319 42 R C 0.706 176.982 176.300 -0.042 0.000 1.067 42 R CA -0.664 55.405 56.100 -0.051 0.000 0.936 42 R CB 1.168 31.465 30.300 -0.004 0.000 1.006 42 R HN 0.011 nan 8.270 nan 0.000 0.452 43 I N 2.261 122.805 120.570 -0.043 0.000 2.235 43 I HA -0.131 4.040 4.170 0.000 0.000 0.241 43 I C 1.501 177.605 176.117 -0.023 0.000 1.085 43 I CA 0.982 62.259 61.300 -0.039 0.000 1.378 43 I CB -0.706 37.269 38.000 -0.041 0.000 1.076 43 I HN 0.653 nan 8.210 nan 0.000 0.415 44 R N 0.578 121.074 120.500 -0.007 0.000 3.559 44 R HA -0.258 4.082 4.340 0.000 0.000 0.569 44 R C 0.813 177.125 176.300 0.020 0.000 0.241 44 R CA 1.385 57.489 56.100 0.007 0.000 1.762 44 R CB -2.296 28.007 30.300 0.004 0.000 0.881 44 R HN 0.358 nan 8.270 nan 0.000 0.615 45 A N 0.016 122.849 122.820 0.021 0.000 2.455 45 A HA 0.442 4.762 4.320 0.000 0.000 0.244 45 A C 1.392 178.989 177.584 0.022 0.000 1.099 45 A CA 0.920 52.978 52.037 0.035 0.000 0.786 45 A CB -0.023 18.998 19.000 0.035 0.000 1.051 45 A HN 0.885 nan 8.150 nan 0.000 0.508 46 G N -1.544 107.281 108.800 0.041 0.000 3.193 46 G HA2 0.398 4.358 3.960 0.000 0.000 0.183 46 G HA3 0.398 4.358 3.960 0.000 0.000 0.183 46 G C -0.363 174.565 174.900 0.047 0.000 1.254 46 G CA 0.473 45.589 45.100 0.026 0.000 0.898 46 G HN 0.756 nan 8.290 nan 0.000 0.816 47 V N 2.608 122.562 119.914 0.067 0.000 2.427 47 V HA 0.635 4.755 4.120 0.000 0.000 0.286 47 V C -0.369 175.755 176.094 0.050 0.000 1.034 47 V CA -0.514 61.825 62.300 0.065 0.000 0.893 47 V CB 1.391 33.275 31.823 0.101 0.000 0.982 47 V HN 0.202 nan 8.190 nan 0.000 0.452 48 L N 3.917 125.169 121.223 0.048 0.000 2.362 48 L HA 0.620 4.960 4.340 0.000 0.000 0.275 48 L C 0.080 176.970 176.870 0.032 0.000 0.998 48 L CA -0.718 54.151 54.840 0.049 0.000 0.820 48 L CB 1.903 44.005 42.059 0.071 0.000 1.270 48 L HN 0.556 nan 8.230 nan 0.000 0.415 49 E N 1.225 121.444 120.200 0.031 0.000 2.392 49 E HA 0.021 4.371 4.350 0.000 0.000 0.259 49 E C 0.221 176.832 176.600 0.018 0.000 1.108 49 E CA -0.574 55.841 56.400 0.025 0.000 0.916 49 E CB 0.932 30.662 29.700 0.050 0.000 0.989 49 E HN 0.477 nan 8.360 nan 0.000 0.432 50 Q N 1.293 121.093 119.800 0.001 0.000 2.181 50 Q HA -0.120 4.220 4.340 0.000 0.000 0.205 50 Q C 1.970 177.922 176.000 -0.081 0.000 0.980 50 Q CA 1.739 57.525 55.803 -0.029 0.000 0.862 50 Q CB -0.605 28.115 28.738 -0.031 0.000 0.905 50 Q HN 0.830 nan 8.270 nan 0.000 0.429 51 G N 0.379 109.108 108.800 -0.119 0.000 2.422 51 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 51 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 51 G C 1.490 176.289 174.900 -0.168 0.000 1.146 51 G CA 0.874 45.773 45.100 -0.336 0.000 0.769 51 G HN 0.387 nan 8.290 nan 0.000 0.547 52 M N 0.137 119.744 119.600 0.013 0.000 2.288 52 M HA 0.073 4.553 4.480 0.000 0.000 0.266 52 M C 2.420 178.729 176.300 0.016 0.000 1.072 52 M CA 0.751 56.089 55.300 0.063 0.000 1.132 52 M CB 0.076 32.734 32.600 0.098 0.000 1.386 52 M HN 0.060 nan 8.290 nan 0.000 0.432 53 V N 0.979 120.890 119.914 -0.006 0.000 2.469 53 V HA -0.287 3.834 4.120 0.000 0.000 0.251 53 V C 1.591 177.662 176.094 -0.039 0.000 1.064 53 V CA 1.949 64.236 62.300 -0.022 0.000 1.066 53 V CB -0.790 31.016 31.823 -0.029 0.000 0.667 53 V HN 0.487 nan 8.190 nan 0.000 0.461 54 D N -0.638 119.727 120.400 -0.059 0.000 2.162 54 D HA -0.061 4.580 4.640 0.000 0.000 0.203 54 D C 1.905 178.179 176.300 -0.044 0.000 0.967 54 D CA 0.636 54.598 54.000 -0.064 0.000 0.840 54 D CB -0.111 40.630 40.800 -0.099 0.000 0.972 54 D HN 0.320 nan 8.370 nan 0.000 0.482 55 L N 0.667 121.870 121.223 -0.032 0.000 2.131 55 L HA -0.077 4.264 4.340 0.000 0.000 0.210 55 L C 2.113 178.977 176.870 -0.011 0.000 1.092 55 L CA 1.172 56.013 54.840 0.001 0.000 0.759 55 L CB -0.337 41.755 42.059 0.055 0.000 0.903 55 L HN -0.008 nan 8.230 nan 0.000 0.435 56 L N -1.100 120.120 121.223 -0.006 0.000 2.056 56 L HA -0.172 4.169 4.340 0.000 0.000 0.207 56 L C 2.714 179.573 176.870 -0.019 0.000 1.078 56 L CA 1.272 56.108 54.840 -0.007 0.000 0.749 56 L CB -0.477 41.585 42.059 0.006 0.000 0.901 56 L HN 0.245 nan 8.230 nan 0.000 0.433 57 R N 0.252 120.738 120.500 -0.025 0.000 2.148 57 R HA -0.201 4.140 4.340 0.000 0.000 0.227 57 R C 2.142 178.430 176.300 -0.020 0.000 1.103 57 R CA 1.443 57.527 56.100 -0.026 0.000 0.983 57 R CB -0.004 30.277 30.300 -0.030 0.000 0.874 57 R HN 0.381 nan 8.270 nan 0.000 0.451 58 E N -0.330 119.858 120.200 -0.021 0.000 2.112 58 E HA -0.087 4.263 4.350 0.000 0.000 0.190 58 E C 1.333 177.909 176.600 -0.040 0.000 0.979 58 E CA 0.845 57.235 56.400 -0.017 0.000 0.814 58 E CB 0.014 29.711 29.700 -0.005 0.000 0.762 58 E HN 0.442 nan 8.360 nan 0.000 0.460 59 A N 0.083 122.869 122.820 -0.056 0.000 2.235 59 A HA 0.163 4.483 4.320 0.000 0.000 0.208 59 A C 1.706 179.270 177.584 -0.033 0.000 1.172 59 A CA 0.975 52.970 52.037 -0.071 0.000 0.786 59 A CB -0.643 18.314 19.000 -0.071 0.000 0.804 59 A HN 0.464 nan 8.150 nan 0.000 0.479 60 G N -1.824 106.963 108.800 -0.021 0.000 2.168 60 G HA2 -0.206 3.754 3.960 0.000 0.000 0.263 60 G HA3 -0.206 3.754 3.960 0.000 0.000 0.263 60 G C 0.493 175.390 174.900 -0.005 0.000 0.977 60 G CA 0.481 45.576 45.100 -0.009 0.000 0.659 60 G HN 1.348 nan 8.290 nan 0.000 0.533 61 V N 1.615 121.526 119.914 -0.006 0.000 2.205 61 V HA 0.556 4.676 4.120 0.000 0.000 0.263 61 V C 0.621 176.716 176.094 0.001 0.000 1.138 61 V CA 0.388 62.690 62.300 0.005 0.000 1.059 61 V CB 0.554 32.386 31.823 0.014 0.000 1.232 61 V HN 0.433 nan 8.190 nan 0.000 0.469 62 D N 2.199 122.590 120.400 -0.016 0.000 2.525 62 D HA 0.017 4.658 4.640 0.000 0.000 0.231 62 D C 1.514 177.777 176.300 -0.062 0.000 1.216 62 D CA -0.384 53.587 54.000 -0.047 0.000 0.813 62 D CB 0.039 40.807 40.800 -0.053 0.000 1.108 62 D HN 0.399 nan 8.370 nan 0.000 0.524 63 R N 1.245 121.725 120.500 -0.033 0.000 2.122 63 R HA -0.119 4.221 4.340 0.000 0.000 0.236 63 R C 2.226 178.500 176.300 -0.044 0.000 1.129 63 R CA 1.546 57.628 56.100 -0.030 0.000 0.925 63 R CB -0.066 30.229 30.300 -0.009 0.000 0.850 63 R HN 0.046 nan 8.270 nan 0.000 0.431 64 R N 0.213 120.701 120.500 -0.020 0.000 2.096 64 R HA -0.196 4.144 4.340 0.000 0.000 0.240 64 R C 2.378 178.596 176.300 -0.137 0.000 1.139 64 R CA 1.982 58.080 56.100 -0.003 0.000 0.952 64 R CB -0.456 29.903 30.300 0.099 0.000 0.854 64 R HN 0.414 nan 8.270 nan 0.000 0.436 65 M N 0.055 119.470 119.600 -0.308 0.000 2.080 65 M HA -0.184 4.296 4.480 0.000 0.000 0.260 65 M C 2.157 178.199 176.300 -0.429 0.000 1.068 65 M CA 2.180 57.026 55.300 -0.758 0.000 1.109 65 M CB -0.206 32.010 32.600 -0.639 0.000 1.342 65 M HN 0.170 nan 8.290 nan 0.000 0.405 66 A N 0.424 123.108 122.820 -0.227 0.000 1.978 66 A HA -0.234 4.086 4.320 0.000 0.000 0.220 66 A C 2.218 179.738 177.584 -0.106 0.000 1.170 66 A CA 2.046 54.000 52.037 -0.139 0.000 0.636 66 A CB -0.799 18.149 19.000 -0.086 0.000 0.810 66 A HN 0.691 nan 8.150 nan 0.000 0.448 67 R N -0.922 119.520 120.500 -0.098 0.000 2.057 67 R HA -0.071 4.269 4.340 0.000 0.000 0.224 67 R C 0.873 177.156 176.300 -0.027 0.000 1.136 67 R CA 1.533 57.605 56.100 -0.046 0.000 0.968 67 R CB -0.071 30.216 30.300 -0.021 0.000 0.863 67 R HN 0.403 nan 8.270 nan 0.000 0.433 68 D N -0.426 119.957 120.400 -0.029 0.000 2.355 68 D HA 0.081 4.722 4.640 0.000 0.000 0.206 68 D C 0.520 176.873 176.300 0.089 0.000 1.010 68 D CA 0.496 54.539 54.000 0.072 0.000 0.875 68 D CB -0.002 40.934 40.800 0.227 0.000 0.966 68 D HN 0.293 nan 8.370 nan 0.000 0.512 69 G N 0.688 109.421 108.800 -0.113 0.000 2.491 69 G HA2 0.403 4.363 3.960 0.000 0.000 0.242 69 G HA3 0.403 4.363 3.960 0.000 0.000 0.242 69 G C -0.286 174.616 174.900 0.005 0.000 1.266 69 G CA -0.316 44.757 45.100 -0.045 0.000 0.844 69 G HN 0.078 nan 8.290 nan 0.000 0.571 70 L N 1.754 122.998 121.223 0.035 0.000 2.296 70 L HA 0.319 4.660 4.340 0.000 0.000 0.286 70 L C 0.016 176.910 176.870 0.040 0.000 1.023 70 L CA -0.959 53.917 54.840 0.060 0.000 0.812 70 L CB 1.956 44.088 42.059 0.122 0.000 1.223 70 L HN 0.156 nan 8.230 nan 0.000 0.421 71 V N 3.011 122.996 119.914 0.118 0.000 2.461 71 V HA 0.214 4.334 4.120 0.000 0.000 0.275 71 V C -0.011 176.277 176.094 0.324 0.000 1.047 71 V CA -0.232 62.150 62.300 0.136 0.000 0.955 71 V CB 0.532 32.406 31.823 0.086 0.000 0.988 71 V HN 0.627 nan 8.190 nan 0.000 0.471 72 H N 3.408 122.529 119.070 0.084 0.000 2.524 72 H HA 0.406 4.963 4.556 0.000 0.000 0.353 72 H C -0.197 175.187 175.328 0.094 0.000 1.136 72 H CA -0.680 55.426 56.048 0.097 0.000 1.193 72 H CB 2.300 32.142 29.762 0.133 0.000 1.558 72 H HN 0.681 nan 8.280 nan 0.000 0.515 73 E N 1.614 121.907 120.200 0.154 0.000 2.603 73 E HA 0.248 4.598 4.350 0.000 0.000 0.211 73 E C 0.194 176.843 176.600 0.083 0.000 0.995 73 E CA -0.432 56.032 56.400 0.106 0.000 0.990 73 E CB 1.593 31.331 29.700 0.063 0.000 1.036 73 E HN 0.691 nan 8.360 nan 0.000 0.475 74 G N 0.434 109.287 108.800 0.089 0.000 2.632 74 G HA2 0.463 4.423 3.960 0.000 0.000 0.292 74 G HA3 0.463 4.423 3.960 0.000 0.000 0.292 74 G C -1.057 173.879 174.900 0.060 0.000 1.465 74 G CA -0.608 44.523 45.100 0.052 0.000 0.824 74 G HN -0.002 nan 8.290 nan 0.000 0.509 75 V N -1.155 118.770 119.914 0.019 0.000 3.155 75 V HA 0.804 4.925 4.120 0.000 0.000 0.313 75 V C -0.509 175.621 176.094 0.061 0.000 1.162 75 V CA -1.159 61.174 62.300 0.056 0.000 1.048 75 V CB 2.166 33.961 31.823 -0.046 0.000 1.092 75 V HN 0.757 nan 8.190 nan 0.000 0.447 76 E N 1.170 121.442 120.200 0.121 0.000 2.256 76 E HA 0.548 4.898 4.350 0.000 0.000 0.268 76 E C -1.711 174.986 176.600 0.161 0.000 0.877 76 E CA -0.653 55.811 56.400 0.107 0.000 0.757 76 E CB 2.491 32.237 29.700 0.076 0.000 1.183 76 E HN 0.465 nan 8.360 nan 0.000 0.418 77 I N 1.930 122.587 120.570 0.146 0.000 2.378 77 I HA 0.465 4.635 4.170 0.000 0.000 0.291 77 I C -0.104 176.141 176.117 0.214 0.000 0.992 77 I CA -0.673 60.732 61.300 0.175 0.000 1.154 77 I CB 1.266 39.337 38.000 0.119 0.000 1.315 77 I HN 0.441 nan 8.210 nan 0.000 0.448 78 A N 7.723 130.658 122.820 0.193 0.000 2.304 78 A HA 0.845 5.165 4.320 0.000 0.000 0.314 78 A C -0.945 176.792 177.584 0.255 0.000 1.187 78 A CA -0.368 51.771 52.037 0.170 0.000 0.810 78 A CB 0.742 19.775 19.000 0.055 0.000 1.183 78 A HN 0.593 nan 8.150 nan 0.000 0.487 79 F N 0.040 119.992 119.950 0.004 0.000 2.619 79 F HA 0.695 5.222 4.527 0.000 0.000 0.308 79 F C 0.366 176.163 175.800 -0.005 0.000 1.097 79 F CA -0.814 57.184 58.000 -0.003 0.000 0.953 79 F CB 1.299 40.295 39.000 -0.005 0.000 1.287 79 F HN 1.548 nan 8.300 nan 0.000 0.446 80 A N 2.127 124.908 122.820 -0.064 0.000 2.364 80 A HA 0.243 4.564 4.320 0.000 0.000 0.288 80 A C 1.798 179.237 177.584 -0.241 0.000 1.433 80 A CA 1.870 53.814 52.037 -0.155 0.000 0.757 80 A CB -2.084 16.848 19.000 -0.114 0.000 1.098 80 A HN 3.056 nan 8.150 nan 0.000 0.380 81 G N -1.242 107.461 108.800 -0.161 0.000 2.900 81 G HA2 -0.300 3.660 3.960 0.000 0.000 0.223 81 G HA3 -0.300 3.660 3.960 0.000 0.000 0.223 81 G C 0.383 175.178 174.900 -0.175 0.000 1.293 81 G CA 1.093 46.108 45.100 -0.142 0.000 0.792 81 G HN 2.178 nan 8.290 nan 0.000 0.527 82 Q N 1.174 120.788 119.800 -0.311 0.000 2.368 82 Q HA 0.637 4.977 4.340 0.000 0.000 0.237 82 Q C -0.311 175.588 176.000 -0.170 0.000 0.987 82 Q CA -0.076 55.562 55.803 -0.275 0.000 0.896 82 Q CB 0.998 29.504 28.738 -0.387 0.000 1.241 82 Q HN 0.589 nan 8.270 nan 0.000 0.485 83 R N 1.116 121.576 120.500 -0.067 0.000 2.473 83 R HA 0.417 4.757 4.340 0.000 0.000 0.303 83 R C -1.010 175.319 176.300 0.048 0.000 1.002 83 R CA -0.631 55.478 56.100 0.014 0.000 0.884 83 R CB 1.813 32.114 30.300 0.002 0.000 1.173 83 R HN 0.501 nan 8.270 nan 0.000 0.464 84 R N 1.701 122.271 120.500 0.117 0.000 2.387 84 R HA 0.303 4.644 4.340 0.000 0.000 0.314 84 R C -0.675 175.681 176.300 0.093 0.000 0.958 84 R CA -0.692 55.479 56.100 0.119 0.000 0.846 84 R CB 1.162 31.582 30.300 0.201 0.000 1.147 84 R HN 0.415 nan 8.270 nan 0.000 0.447 85 R N 4.119 124.656 120.500 0.062 0.000 2.404 85 R HA 0.404 4.744 4.340 0.000 0.000 0.291 85 R C -0.811 175.511 176.300 0.037 0.000 1.025 85 R CA -0.367 55.761 56.100 0.046 0.000 0.991 85 R CB 0.760 31.080 30.300 0.033 0.000 1.053 85 R HN 0.577 nan 8.270 nan 0.000 0.479 86 I N 3.568 124.151 120.570 0.022 0.000 2.354 86 I HA 0.112 4.282 4.170 0.000 0.000 0.286 86 I C -0.304 175.818 176.117 0.008 0.000 1.007 86 I CA -0.499 60.806 61.300 0.009 0.000 1.167 86 I CB 1.625 39.614 38.000 -0.019 0.000 1.320 86 I HN 0.577 nan 8.210 nan 0.000 0.458 87 D N 7.448 127.858 120.400 0.017 0.000 2.383 87 D HA 0.119 4.759 4.640 0.000 0.000 0.245 87 D C 1.044 177.361 176.300 0.028 0.000 1.263 87 D CA 0.015 54.029 54.000 0.022 0.000 0.936 87 D CB 0.922 41.734 40.800 0.019 0.000 1.053 87 D HN 0.518 nan 8.370 nan 0.000 0.507 88 L N 3.634 124.882 121.223 0.041 0.000 2.017 88 L HA -0.162 4.179 4.340 0.000 0.000 0.208 88 L C 2.600 179.504 176.870 0.057 0.000 1.073 88 L CA 1.032 55.910 54.840 0.062 0.000 0.745 88 L CB -0.328 41.798 42.059 0.112 0.000 0.894 88 L HN 0.328 nan 8.230 nan 0.000 0.432 89 K N 0.730 121.163 120.400 0.055 0.000 2.113 89 K HA -0.234 4.087 4.320 0.000 0.000 0.208 89 K C 2.267 178.885 176.600 0.030 0.000 1.047 89 K CA 1.862 58.175 56.287 0.044 0.000 0.928 89 K CB 0.043 32.567 32.500 0.041 0.000 0.716 89 K HN 0.370 nan 8.250 nan 0.000 0.446 90 R N -0.447 120.068 120.500 0.025 0.000 2.156 90 R HA 0.076 4.416 4.340 0.000 0.000 0.207 90 R C 1.954 178.264 176.300 0.015 0.000 1.040 90 R CA 0.488 56.599 56.100 0.018 0.000 1.013 90 R CB -0.314 29.994 30.300 0.014 0.000 0.931 90 R HN 0.095 nan 8.270 nan 0.000 0.465 91 L N 1.866 123.100 121.223 0.018 0.000 2.395 91 L HA 0.059 4.399 4.340 0.000 0.000 0.218 91 L C 1.712 178.590 176.870 0.014 0.000 1.130 91 L CA 1.104 55.952 54.840 0.014 0.000 0.826 91 L CB 0.075 42.143 42.059 0.015 0.000 0.941 91 L HN 0.418 nan 8.230 nan 0.000 0.451 92 S N -1.567 114.145 115.700 0.020 0.000 2.524 92 S HA 0.256 4.726 4.470 0.000 0.000 0.215 92 S C 1.211 175.819 174.600 0.013 0.000 0.986 92 S CA 0.251 58.462 58.200 0.017 0.000 0.911 92 S CB 0.766 63.984 63.200 0.030 0.000 0.805 92 S HN 0.383 nan 8.310 nan 0.000 0.501 93 G N 0.606 109.414 108.800 0.013 0.000 2.414 93 G HA2 0.291 4.252 3.960 0.000 0.000 0.256 93 G HA3 0.291 4.252 3.960 0.000 0.000 0.256 93 G C 0.892 175.799 174.900 0.012 0.000 1.128 93 G CA 0.051 45.157 45.100 0.010 0.000 0.944 93 G HN 1.731 nan 8.290 nan 0.000 0.500 94 G N -1.273 107.537 108.800 0.016 0.000 2.159 94 G HA2 -0.255 3.705 3.960 0.000 0.000 0.256 94 G HA3 -0.255 3.705 3.960 0.000 0.000 0.256 94 G C 0.455 175.369 174.900 0.023 0.000 0.977 94 G CA 1.180 46.290 45.100 0.018 0.000 0.652 94 G HN 1.054 nan 8.290 nan 0.000 0.531 95 K N 0.632 121.049 120.400 0.029 0.000 2.087 95 K HA 0.668 4.988 4.320 0.000 0.000 0.255 95 K C 0.565 177.201 176.600 0.060 0.000 0.988 95 K CA 0.236 56.544 56.287 0.035 0.000 0.915 95 K CB 1.284 33.803 32.500 0.031 0.000 1.043 95 K HN 0.388 nan 8.250 nan 0.000 0.457 96 T N -2.868 111.727 114.554 0.067 0.000 2.778 96 T HA 0.607 4.957 4.350 0.000 0.000 0.293 96 T C -0.488 174.276 174.700 0.106 0.000 1.144 96 T CA -0.960 61.201 62.100 0.102 0.000 1.010 96 T CB 1.166 70.090 68.868 0.093 0.000 1.325 96 T HN 0.402 nan 8.240 nan 0.000 0.515 97 V N -1.940 118.059 119.914 0.143 0.000 3.001 97 V HA 0.897 5.017 4.120 0.000 0.000 0.314 97 V C -0.618 175.519 176.094 0.071 0.000 1.099 97 V CA -0.711 61.656 62.300 0.111 0.000 0.989 97 V CB 1.678 33.594 31.823 0.155 0.000 1.040 97 V HN 1.097 nan 8.190 nan 0.000 0.434 98 T N 2.538 117.109 114.554 0.029 0.000 2.797 98 T HA 0.619 4.969 4.350 0.000 0.000 0.279 98 T C -0.428 174.259 174.700 -0.022 0.000 0.991 98 T CA -0.316 61.779 62.100 -0.009 0.000 0.979 98 T CB 1.499 70.365 68.868 -0.004 0.000 0.943 98 T HN 0.719 nan 8.240 nan 0.000 0.444 99 V N 4.646 124.498 119.914 -0.103 0.000 2.383 99 V HA 0.510 4.630 4.120 0.000 0.000 0.275 99 V C -1.084 175.077 176.094 0.112 0.000 1.036 99 V CA -0.481 61.777 62.300 -0.070 0.000 0.889 99 V CB 0.492 32.161 31.823 -0.257 0.000 0.985 99 V HN 0.830 nan 8.190 nan 0.000 0.459 100 Y N 3.418 123.692 120.300 -0.043 0.000 2.299 100 Y HA 0.542 5.092 4.550 0.000 0.000 0.318 100 Y C 0.419 176.314 175.900 -0.008 0.000 1.205 100 Y CA -0.752 57.335 58.100 -0.020 0.000 1.106 100 Y CB 1.255 39.707 38.460 -0.014 0.000 1.246 100 Y HN 0.758 nan 8.280 nan 0.000 0.415 101 G N 3.939 112.552 108.800 -0.311 0.000 2.464 101 G HA2 -0.003 3.958 3.960 0.000 0.000 0.231 101 G HA3 -0.003 3.958 3.960 0.000 0.000 0.231 101 G C 0.627 175.384 174.900 -0.238 0.000 1.267 101 G CA 0.299 45.252 45.100 -0.244 0.000 0.863 101 G HN 0.911 nan 8.290 nan 0.000 0.559 102 Q N 0.681 120.415 119.800 -0.111 0.000 2.079 102 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 102 Q C 2.466 178.416 176.000 -0.084 0.000 0.974 102 Q CA 1.932 57.697 55.803 -0.064 0.000 0.840 102 Q CB -0.215 28.511 28.738 -0.021 0.000 0.898 102 Q HN 0.645 nan 8.270 nan 0.000 0.430 103 T N 0.748 115.242 114.554 -0.099 0.000 2.803 103 T HA -0.155 4.195 4.350 0.000 0.000 0.269 103 T C 1.285 175.914 174.700 -0.120 0.000 1.052 103 T CA 1.532 63.579 62.100 -0.089 0.000 1.136 103 T CB -0.132 68.683 68.868 -0.088 0.000 0.864 103 T HN 0.327 nan 8.240 nan 0.000 0.467 104 E N 0.630 120.691 120.200 -0.231 0.000 2.028 104 E HA -0.018 4.332 4.350 0.000 0.000 0.190 104 E C 2.431 178.945 176.600 -0.143 0.000 0.984 104 E CA 0.476 56.697 56.400 -0.297 0.000 0.800 104 E CB -0.783 28.426 29.700 -0.818 0.000 0.758 104 E HN 0.221 nan 8.360 nan 0.000 0.448 105 V N 0.928 120.768 119.914 -0.123 0.000 2.282 105 V HA -0.334 3.786 4.120 0.000 0.000 0.249 105 V C 2.178 178.294 176.094 0.036 0.000 1.057 105 V CA 2.339 64.670 62.300 0.052 0.000 1.032 105 V CB -0.976 30.888 31.823 0.067 0.000 0.645 105 V HN 0.347 nan 8.190 nan 0.000 0.447 106 T N -0.419 114.139 114.554 0.007 0.000 2.652 106 T HA -0.275 4.075 4.350 0.000 0.000 0.267 106 T C 2.031 176.744 174.700 0.023 0.000 1.039 106 T CA 1.983 64.096 62.100 0.021 0.000 1.153 106 T CB -0.347 68.532 68.868 0.018 0.000 0.863 106 T HN 0.401 nan 8.240 nan 0.000 0.428 107 R N 0.849 121.351 120.500 0.003 0.000 2.113 107 R HA -0.184 4.156 4.340 0.000 0.000 0.244 107 R C 1.950 178.265 176.300 0.025 0.000 1.142 107 R CA 2.149 58.252 56.100 0.006 0.000 0.953 107 R CB -0.377 29.915 30.300 -0.013 0.000 0.860 107 R HN 0.362 nan 8.270 nan 0.000 0.438 108 D N 0.552 120.979 120.400 0.044 0.000 2.077 108 D HA -0.182 4.458 4.640 0.000 0.000 0.193 108 D C 2.082 178.407 176.300 0.043 0.000 0.989 108 D CA 1.301 55.338 54.000 0.061 0.000 0.831 108 D CB -0.481 40.383 40.800 0.106 0.000 0.979 108 D HN 0.245 nan 8.370 nan 0.000 0.449 109 L N 0.167 121.415 121.223 0.043 0.000 2.051 109 L HA -0.215 4.125 4.340 0.000 0.000 0.214 109 L C 2.682 179.566 176.870 0.024 0.000 1.076 109 L CA 1.061 55.917 54.840 0.028 0.000 0.758 109 L CB -0.315 41.761 42.059 0.028 0.000 0.890 109 L HN 0.065 nan 8.230 nan 0.000 0.433 110 M N -1.154 118.469 119.600 0.037 0.000 2.213 110 M HA -0.195 4.285 4.480 0.000 0.000 0.263 110 M C 2.177 178.497 176.300 0.033 0.000 1.062 110 M CA 1.559 56.889 55.300 0.051 0.000 1.105 110 M CB -0.213 32.423 32.600 0.059 0.000 1.385 110 M HN 0.239 nan 8.290 nan 0.000 0.417 111 E N 0.161 120.375 120.200 0.023 0.000 2.046 111 E HA -0.123 4.227 4.350 0.000 0.000 0.190 111 E C 2.157 178.762 176.600 0.008 0.000 0.982 111 E CA 1.234 57.644 56.400 0.015 0.000 0.800 111 E CB -0.213 29.497 29.700 0.017 0.000 0.756 111 E HN 0.495 nan 8.360 nan 0.000 0.449 112 A N 2.069 124.893 122.820 0.007 0.000 1.892 112 A HA -0.264 4.056 4.320 0.000 0.000 0.218 112 A C 2.190 179.756 177.584 -0.029 0.000 1.188 112 A CA 1.900 53.934 52.037 -0.005 0.000 0.631 112 A CB -0.603 18.396 19.000 -0.002 0.000 0.822 112 A HN 0.094 nan 8.150 nan 0.000 0.447 113 R N -0.839 119.639 120.500 -0.036 0.000 2.070 113 R HA -0.148 4.192 4.340 0.000 0.000 0.233 113 R C 2.301 178.559 176.300 -0.069 0.000 1.137 113 R CA 1.532 57.584 56.100 -0.080 0.000 0.945 113 R CB -0.297 29.968 30.300 -0.058 0.000 0.845 113 R HN 0.583 nan 8.270 nan 0.000 0.430 114 E N 0.128 120.318 120.200 -0.017 0.000 2.085 114 E HA -0.207 4.143 4.350 0.000 0.000 0.194 114 E C 1.681 178.273 176.600 -0.012 0.000 0.994 114 E CA 1.520 57.919 56.400 -0.001 0.000 0.801 114 E CB -0.073 29.639 29.700 0.020 0.000 0.743 114 E HN 0.471 nan 8.360 nan 0.000 0.453 115 A N 0.800 123.612 122.820 -0.013 0.000 1.969 115 A HA -0.142 4.179 4.320 0.000 0.000 0.218 115 A C 2.311 179.887 177.584 -0.012 0.000 1.169 115 A CA 1.867 53.901 52.037 -0.006 0.000 0.635 115 A CB -0.570 18.431 19.000 0.001 0.000 0.810 115 A HN 0.375 nan 8.150 nan 0.000 0.445 116 S N -1.242 114.430 115.700 -0.045 0.000 2.442 116 S HA 0.220 4.691 4.470 0.000 0.000 0.236 116 S C 1.649 176.220 174.600 -0.048 0.000 1.007 116 S CA 1.474 59.639 58.200 -0.057 0.000 0.965 116 S CB -0.659 62.402 63.200 -0.231 0.000 0.773 116 S HN 1.988 nan 8.310 nan 0.000 0.504 117 G N 0.687 109.451 108.800 -0.060 0.000 2.179 117 G HA2 -0.139 3.821 3.960 0.000 0.000 0.260 117 G HA3 -0.139 3.821 3.960 0.000 0.000 0.260 117 G C 0.288 175.158 174.900 -0.050 0.000 0.977 117 G CA 0.190 45.275 45.100 -0.025 0.000 0.641 117 G HN 1.408 nan 8.290 nan 0.000 0.533 118 A N 0.341 123.054 122.820 -0.178 0.000 2.445 118 A HA 0.603 4.923 4.320 0.000 0.000 0.242 118 A C 0.966 178.495 177.584 -0.092 0.000 1.075 118 A CA 1.116 53.046 52.037 -0.178 0.000 0.777 118 A CB 0.194 18.913 19.000 -0.467 0.000 1.013 118 A HN 0.927 nan 8.150 nan 0.000 0.493 119 T N 2.425 116.951 114.554 -0.047 0.000 2.888 119 T HA 0.412 4.762 4.350 0.000 0.000 0.301 119 T C 0.065 174.713 174.700 -0.086 0.000 1.001 119 T CA 0.659 62.733 62.100 -0.043 0.000 1.147 119 T CB 0.088 68.942 68.868 -0.023 0.000 0.931 119 T HN 0.637 nan 8.240 nan 0.000 0.541 120 T N 2.725 117.223 114.554 -0.094 0.000 3.031 120 T HA 0.349 4.699 4.350 0.000 0.000 0.305 120 T C -0.448 174.135 174.700 -0.194 0.000 0.985 120 T CA -0.601 61.381 62.100 -0.198 0.000 1.008 120 T CB 1.166 69.910 68.868 -0.207 0.000 1.005 120 T HN 0.342 nan 8.240 nan 0.000 0.444 121 V N 4.690 124.444 119.914 -0.267 0.000 2.259 121 V HA 0.339 4.459 4.120 0.000 0.000 0.267 121 V C -0.540 175.428 176.094 -0.210 0.000 1.051 121 V CA -0.813 61.386 62.300 -0.168 0.000 0.830 121 V CB -0.768 30.947 31.823 -0.179 0.000 1.080 121 V HN 0.771 nan 8.190 nan 0.000 0.467 122 Y N 2.091 122.376 120.300 -0.024 0.000 2.299 122 Y HA 0.212 4.762 4.550 0.000 0.000 0.335 122 Y C 1.393 177.292 175.900 -0.003 0.000 1.287 122 Y CA -0.011 58.077 58.100 -0.019 0.000 1.424 122 Y CB 0.364 38.820 38.460 -0.007 0.000 1.326 122 Y HN 0.603 nan 8.280 nan 0.000 0.567 123 Q N -0.960 118.941 119.800 0.169 0.000 2.475 123 Q HA -0.221 4.119 4.340 0.000 0.000 0.280 123 Q C -0.769 175.285 176.000 0.090 0.000 1.234 123 Q CA 0.366 56.228 55.803 0.100 0.000 0.873 123 Q CB -1.474 27.323 28.738 0.099 0.000 1.256 123 Q HN 0.617 nan 8.270 nan 0.000 0.475 124 A N 0.284 123.139 122.820 0.057 0.000 2.316 124 A HA 0.683 5.003 4.320 0.000 0.000 0.311 124 A C 0.438 178.082 177.584 0.100 0.000 1.339 124 A CA 0.383 52.481 52.037 0.101 0.000 0.960 124 A CB 0.481 19.432 19.000 -0.083 0.000 1.152 124 A HN 0.482 nan 8.150 nan 0.000 0.547 125 A N 2.660 125.561 122.820 0.136 0.000 2.286 125 A HA 0.594 4.914 4.320 0.000 0.000 0.286 125 A C 0.566 178.213 177.584 0.105 0.000 1.097 125 A CA -0.427 51.662 52.037 0.086 0.000 0.821 125 A CB -0.085 18.951 19.000 0.059 0.000 1.076 125 A HN 0.999 nan 8.150 nan 0.000 0.490 126 E N -0.369 119.867 120.200 0.059 0.000 2.183 126 E HA -0.152 4.198 4.350 0.000 0.000 0.196 126 E C -0.545 176.105 176.600 0.083 0.000 1.364 126 E CA 0.422 56.853 56.400 0.052 0.000 0.700 126 E CB -1.759 27.966 29.700 0.041 0.000 1.106 126 E HN 0.384 nan 8.360 nan 0.000 0.347 127 V N 1.459 121.420 119.914 0.078 0.000 2.585 127 V HA 0.055 4.176 4.120 0.000 0.000 0.296 127 V C 0.869 176.973 176.094 0.016 0.000 1.035 127 V CA 0.617 62.969 62.300 0.087 0.000 1.084 127 V CB 0.818 32.656 31.823 0.025 0.000 0.953 127 V HN 0.248 nan 8.190 nan 0.000 0.483 128 R N 4.844 125.345 120.500 0.001 0.000 2.621 128 R HA 0.586 4.926 4.340 0.000 0.000 0.284 128 R C -1.244 174.821 176.300 -0.391 0.000 0.998 128 R CA -0.722 55.269 56.100 -0.182 0.000 0.895 128 R CB 2.035 32.248 30.300 -0.144 0.000 1.195 128 R HN 0.556 nan 8.270 nan 0.000 0.450 129 L N 3.715 124.643 121.223 -0.492 0.000 2.309 129 L HA 0.563 4.903 4.340 0.000 0.000 0.282 129 L C 0.173 176.592 176.870 -0.752 0.000 1.036 129 L CA -0.690 53.878 54.840 -0.453 0.000 0.806 129 L CB 1.130 43.061 42.059 -0.214 0.000 1.220 129 L HN 0.416 nan 8.230 nan 0.000 0.429 130 H N 1.176 120.025 119.070 -0.369 0.000 2.928 130 H HA 0.193 4.750 4.556 0.000 0.000 0.371 130 H C -0.874 174.258 175.328 -0.327 0.000 1.186 130 H CA -0.827 54.930 56.048 -0.485 0.000 1.134 130 H CB 1.977 31.082 29.762 -1.094 0.000 1.824 130 H HN 0.570 nan 8.280 nan 0.000 0.554 131 D N 1.029 121.419 120.400 -0.018 0.000 2.701 131 D HA -0.165 4.475 4.640 0.000 0.000 0.235 131 D C 1.258 177.567 176.300 0.014 0.000 1.155 131 D CA 0.433 54.464 54.000 0.052 0.000 0.649 131 D CB -1.178 39.727 40.800 0.176 0.000 1.050 131 D HN 0.476 nan 8.370 nan 0.000 0.425 132 L N -0.461 120.751 121.223 -0.017 0.000 2.187 132 L HA -0.208 4.132 4.340 0.000 0.000 0.213 132 L C 2.208 179.006 176.870 -0.121 0.000 1.100 132 L CA 1.260 56.070 54.840 -0.050 0.000 0.765 132 L CB -0.265 41.789 42.059 -0.009 0.000 0.904 132 L HN 0.294 nan 8.230 nan 0.000 0.437 133 Q N -0.502 119.232 119.800 -0.110 0.000 2.282 133 Q HA 0.158 4.498 4.340 0.000 0.000 0.206 133 Q C 1.121 177.086 176.000 -0.058 0.000 0.878 133 Q CA 0.143 55.868 55.803 -0.131 0.000 0.944 133 Q CB 0.716 29.368 28.738 -0.143 0.000 1.100 133 Q HN 0.462 nan 8.270 nan 0.000 0.509 134 G N 0.903 109.691 108.800 -0.021 0.000 2.508 134 G HA2 0.061 4.021 3.960 0.000 0.000 0.278 134 G HA3 0.061 4.021 3.960 0.000 0.000 0.278 134 G C 0.166 175.058 174.900 -0.014 0.000 1.389 134 G CA -0.238 44.861 45.100 -0.001 0.000 1.050 134 G HN 0.021 nan 8.290 nan 0.000 0.522 135 E N -0.962 119.231 120.200 -0.012 0.000 2.340 135 E HA 0.134 4.484 4.350 0.000 0.000 0.194 135 E C 0.508 177.083 176.600 -0.041 0.000 0.996 135 E CA 0.392 56.770 56.400 -0.036 0.000 0.869 135 E CB 0.381 30.063 29.700 -0.030 0.000 0.835 135 E HN 0.228 nan 8.360 nan 0.000 0.493 136 R N 1.124 121.626 120.500 0.003 0.000 2.443 136 R HA 0.276 4.616 4.340 0.000 0.000 0.287 136 R C -2.510 173.862 176.300 0.121 0.000 1.425 136 R CA -1.598 54.522 56.100 0.032 0.000 1.300 136 R CB 0.814 31.127 30.300 0.023 0.000 1.129 136 R HN 0.046 nan 8.270 nan 0.000 0.577 137 P HA 0.213 nan 4.420 nan 0.000 0.278 137 P C -1.194 176.279 177.300 0.288 0.000 1.258 137 P CA -0.384 62.815 63.100 0.164 0.000 0.811 137 P CB 0.866 32.604 31.700 0.063 0.000 1.063 138 Y N -2.410 117.955 120.300 0.109 0.000 2.625 138 Y HA 0.688 5.238 4.550 0.000 0.000 0.338 138 Y C -1.618 174.420 175.900 0.229 0.000 1.123 138 Y CA -1.541 56.641 58.100 0.137 0.000 1.046 138 Y CB 0.539 39.060 38.460 0.101 0.000 1.299 138 Y HN 0.073 nan 8.280 nan 0.000 0.464 139 V N 1.946 122.057 119.914 0.328 0.000 2.540 139 V HA 0.698 4.818 4.120 0.000 0.000 0.302 139 V C -0.418 175.935 176.094 0.432 0.000 1.035 139 V CA -0.330 62.130 62.300 0.267 0.000 0.873 139 V CB 1.779 33.708 31.823 0.176 0.000 0.992 139 V HN 1.022 nan 8.190 nan 0.000 0.428 140 T N 1.903 116.710 114.554 0.421 0.000 2.885 140 T HA 0.914 5.264 4.350 0.000 0.000 0.285 140 T C -0.796 174.137 174.700 0.390 0.000 1.019 140 T CA -0.541 61.782 62.100 0.373 0.000 1.010 140 T CB 1.830 70.886 68.868 0.313 0.000 1.022 140 T HN 0.734 nan 8.240 nan 0.000 0.466 141 F N -1.423 118.574 119.950 0.079 0.000 2.711 141 F HA 0.809 5.336 4.527 0.000 0.000 0.313 141 F C -1.188 174.633 175.800 0.036 0.000 1.141 141 F CA -1.409 56.617 58.000 0.043 0.000 0.941 141 F CB 1.210 40.225 39.000 0.026 0.000 1.349 141 F HN 0.586 nan 8.300 nan 0.000 0.464 142 E N 0.848 121.103 120.200 0.092 0.000 2.187 142 E HA 0.451 4.801 4.350 0.000 0.000 0.268 142 E C -1.349 175.306 176.600 0.092 0.000 0.896 142 E CA -1.036 55.353 56.400 -0.018 0.000 0.766 142 E CB 2.502 32.210 29.700 0.013 0.000 1.142 142 E HN 0.600 nan 8.360 nan 0.000 0.408 143 R N 3.370 123.887 120.500 0.028 0.000 2.358 143 R HA 0.156 4.496 4.340 0.000 0.000 0.309 143 R C -0.489 175.836 176.300 0.041 0.000 1.026 143 R CA 0.263 56.423 56.100 0.100 0.000 0.909 143 R CB 0.237 30.627 30.300 0.150 0.000 1.153 143 R HN 0.831 nan 8.270 nan 0.000 0.515 144 D N 2.178 122.605 120.400 0.044 0.000 4.619 144 D HA -0.213 4.427 4.640 0.000 0.000 0.158 144 D C 0.438 176.745 176.300 0.011 0.000 0.750 144 D CA 2.025 56.040 54.000 0.025 0.000 1.648 144 D CB -1.503 39.309 40.800 0.020 0.000 0.997 144 D HN 0.628 nan 8.370 nan 0.000 0.496 145 G N 0.205 109.004 108.800 -0.002 0.000 3.581 145 G HA2 0.281 4.241 3.960 0.000 0.000 0.248 145 G HA3 0.281 4.241 3.960 0.000 0.000 0.248 145 G C -0.611 174.272 174.900 -0.028 0.000 1.037 145 G CA 0.390 45.484 45.100 -0.011 0.000 0.902 145 G HN 0.643 nan 8.290 nan 0.000 0.512 146 E N 0.803 120.977 120.200 -0.044 0.000 2.156 146 E HA 0.545 4.895 4.350 0.000 0.000 0.279 146 E C -0.761 175.758 176.600 -0.134 0.000 0.965 146 E CA -1.017 55.338 56.400 -0.075 0.000 0.789 146 E CB 1.902 31.559 29.700 -0.072 0.000 1.098 146 E HN -0.070 nan 8.360 nan 0.000 0.397 147 R N 3.930 124.351 120.500 -0.132 0.000 2.248 147 R HA 0.295 4.635 4.340 0.000 0.000 0.328 147 R C -0.729 175.410 176.300 -0.269 0.000 1.067 147 R CA -0.119 55.870 56.100 -0.186 0.000 0.924 147 R CB 0.119 30.361 30.300 -0.097 0.000 1.013 147 R HN 0.610 nan 8.270 nan 0.000 0.454 148 L N 3.394 124.295 121.223 -0.537 0.000 2.365 148 L HA 0.637 4.977 4.340 0.000 0.000 0.267 148 L C 0.303 176.944 176.870 -0.383 0.000 1.033 148 L CA -1.114 53.403 54.840 -0.539 0.000 0.802 148 L CB 1.469 43.028 42.059 -0.833 0.000 1.267 148 L HN 0.505 nan 8.230 nan 0.000 0.457 149 R N 1.297 121.729 120.500 -0.113 0.000 2.621 149 R HA 0.642 4.982 4.340 0.000 0.000 0.292 149 R C -1.920 174.502 176.300 0.204 0.000 0.969 149 R CA -0.716 55.439 56.100 0.092 0.000 0.887 149 R CB 1.917 32.235 30.300 0.031 0.000 1.180 149 R HN 0.462 nan 8.270 nan 0.000 0.450 150 L N 3.694 125.111 121.223 0.323 0.000 2.349 150 L HA 0.484 4.824 4.340 0.000 0.000 0.278 150 L C -1.432 175.575 176.870 0.228 0.000 0.996 150 L CA -0.286 54.715 54.840 0.268 0.000 0.825 150 L CB 1.850 44.081 42.059 0.285 0.000 1.243 150 L HN 0.642 nan 8.230 nan 0.000 0.412 151 D N 4.377 124.865 120.400 0.147 0.000 2.163 151 D HA 0.656 5.296 4.640 0.000 0.000 0.248 151 D C -0.621 175.740 176.300 0.101 0.000 1.035 151 D CA 0.104 54.180 54.000 0.126 0.000 0.872 151 D CB 1.738 42.570 40.800 0.053 0.000 1.183 151 D HN 0.810 nan 8.370 nan 0.000 0.445 152 C N -0.155 119.204 119.300 0.098 0.000 3.320 152 C HA 0.439 4.899 4.460 0.000 0.000 0.335 152 C C 0.598 175.602 174.990 0.024 0.000 1.430 152 C CA -0.683 58.379 59.018 0.074 0.000 1.271 152 C CB 1.425 29.223 27.740 0.096 0.000 1.609 152 C HN 0.474 nan 8.230 nan 0.000 0.457 153 D N -0.415 119.974 120.400 -0.019 0.000 2.269 153 D HA 0.183 4.824 4.640 0.000 0.000 0.220 153 D C -0.273 175.768 176.300 -0.431 0.000 0.962 153 D CA 1.730 55.566 54.000 -0.275 0.000 0.884 153 D CB 0.012 40.596 40.800 -0.360 0.000 1.023 153 D HN 0.688 nan 8.370 nan 0.000 0.484 154 Y N -0.561 119.835 120.300 0.159 0.000 2.545 154 Y HA 0.529 5.080 4.550 0.000 0.000 0.348 154 Y C -0.183 175.805 175.900 0.146 0.000 1.002 154 Y CA -0.975 57.231 58.100 0.176 0.000 1.039 154 Y CB 1.998 40.573 38.460 0.191 0.000 1.271 154 Y HN -0.327 nan 8.280 nan 0.000 0.467 155 I N 2.007 122.775 120.570 0.329 0.000 2.465 155 I HA 0.700 4.871 4.170 0.000 0.000 0.291 155 I C -0.641 175.601 176.117 0.209 0.000 1.014 155 I CA -1.065 60.353 61.300 0.196 0.000 1.093 155 I CB 1.888 39.956 38.000 0.114 0.000 1.267 155 I HN 0.724 nan 8.210 nan 0.000 0.431 156 A N 4.341 127.238 122.820 0.130 0.000 2.258 156 A HA 0.668 4.988 4.320 0.000 0.000 0.316 156 A C 0.320 177.942 177.584 0.063 0.000 1.279 156 A CA -0.546 51.552 52.037 0.102 0.000 0.876 156 A CB 0.656 19.685 19.000 0.048 0.000 1.170 156 A HN 0.885 nan 8.150 nan 0.000 0.520 157 G N 1.018 109.859 108.800 0.068 0.000 2.621 157 G HA2 0.383 4.343 3.960 0.000 0.000 0.306 157 G HA3 0.383 4.343 3.960 0.000 0.000 0.306 157 G C 0.157 175.072 174.900 0.026 0.000 0.893 157 G CA -0.118 45.001 45.100 0.033 0.000 1.486 157 G HN 0.755 nan 8.290 nan 0.000 0.477 158 C N 2.378 121.685 119.300 0.012 0.000 2.548 158 C HA 0.169 4.629 4.460 0.000 0.000 0.297 158 C C 1.116 176.105 174.990 -0.000 0.000 1.422 158 C CA -0.897 58.127 59.018 0.010 0.000 1.785 158 C CB -0.557 27.191 27.740 0.012 0.000 2.593 158 C HN 0.807 nan 8.230 nan 0.000 0.545 159 D N 0.283 120.677 120.400 -0.010 0.000 2.325 159 D HA 0.315 4.955 4.640 0.000 0.000 0.234 159 D C 1.104 177.405 176.300 0.002 0.000 1.122 159 D CA 0.660 54.653 54.000 -0.011 0.000 0.850 159 D CB -0.241 40.543 40.800 -0.026 0.000 0.921 159 D HN 0.498 nan 8.370 nan 0.000 0.513 160 G N 0.243 109.047 108.800 0.007 0.000 2.855 160 G HA2 -0.344 3.617 3.960 0.000 0.000 0.352 160 G HA3 -0.344 3.617 3.960 0.000 0.000 0.352 160 G C 0.277 175.181 174.900 0.006 0.000 1.415 160 G CA -0.277 44.842 45.100 0.032 0.000 0.871 160 G HN 0.105 nan 8.290 nan 0.000 0.543 161 F N 0.721 120.581 119.950 -0.151 0.000 2.087 161 F HA -0.150 4.377 4.527 0.000 0.000 0.299 161 F C 2.395 177.966 175.800 -0.383 0.000 1.100 161 F CA 2.942 60.740 58.000 -0.337 0.000 1.226 161 F CB -0.310 38.409 39.000 -0.470 0.000 0.983 161 F HN 0.522 nan 8.300 nan 0.000 0.479 162 H N -0.770 118.199 119.070 -0.168 0.000 2.537 162 H HA 0.330 4.886 4.556 0.000 0.000 0.295 162 H C 1.106 176.339 175.328 -0.159 0.000 1.054 162 H CA 0.073 55.989 56.048 -0.220 0.000 1.156 162 H CB -0.706 29.002 29.762 -0.090 0.000 1.468 162 H HN 0.220 nan 8.280 nan 0.000 0.551 163 G N 0.092 108.850 108.800 -0.070 0.000 2.651 163 G HA2 0.086 4.046 3.960 0.000 0.000 0.260 163 G HA3 0.086 4.046 3.960 0.000 0.000 0.260 163 G C 0.863 175.716 174.900 -0.079 0.000 1.216 163 G CA -0.374 44.693 45.100 -0.055 0.000 0.913 163 G HN 0.368 nan 8.290 nan 0.000 0.535 164 I N -0.350 120.182 120.570 -0.063 0.000 2.876 164 I HA -0.005 4.165 4.170 0.000 0.000 0.264 164 I C 2.617 178.689 176.117 -0.075 0.000 1.204 164 I CA 1.018 62.276 61.300 -0.069 0.000 1.485 164 I CB -0.037 37.926 38.000 -0.061 0.000 1.103 164 I HN 0.383 nan 8.210 nan 0.000 0.446 165 S N 0.804 116.466 115.700 -0.064 0.000 2.351 165 S HA -0.268 4.203 4.470 0.000 0.000 0.220 165 S C 2.150 176.717 174.600 -0.054 0.000 1.035 165 S CA 1.749 59.919 58.200 -0.050 0.000 1.031 165 S CB -0.512 62.671 63.200 -0.027 0.000 0.928 165 S HN 0.479 nan 8.310 nan 0.000 0.433 166 R N 1.077 121.537 120.500 -0.066 0.000 2.127 166 R HA -0.100 4.240 4.340 0.000 0.000 0.238 166 R C 2.101 178.355 176.300 -0.077 0.000 1.134 166 R CA 1.347 57.410 56.100 -0.061 0.000 0.975 166 R CB -0.161 30.094 30.300 -0.074 0.000 0.865 166 R HN 0.519 nan 8.270 nan 0.000 0.447 167 Q N -0.947 118.798 119.800 -0.093 0.000 2.472 167 Q HA 0.033 4.373 4.340 0.000 0.000 0.208 167 Q C 1.519 177.467 176.000 -0.086 0.000 0.958 167 Q CA 0.913 56.662 55.803 -0.089 0.000 0.932 167 Q CB 0.570 29.254 28.738 -0.090 0.000 1.007 167 Q HN 0.217 nan 8.270 nan 0.000 0.508 168 S N 0.380 116.029 115.700 -0.086 0.000 2.478 168 S HA 0.113 4.583 4.470 0.000 0.000 0.222 168 S C 0.797 175.337 174.600 -0.100 0.000 1.008 168 S CA 0.111 58.259 58.200 -0.087 0.000 0.928 168 S CB 0.242 63.391 63.200 -0.086 0.000 0.781 168 S HN 0.253 nan 8.310 nan 0.000 0.518 169 I N 4.190 124.682 120.570 -0.130 0.000 2.496 169 I HA 0.161 4.331 4.170 0.000 0.000 0.285 169 I C -2.227 173.729 176.117 -0.268 0.000 1.080 169 I CA -2.328 58.806 61.300 -0.278 0.000 1.404 169 I CB 0.599 38.463 38.000 -0.227 0.000 1.403 169 I HN -0.052 nan 8.210 nan 0.000 0.539 170 P HA -0.023 nan 4.420 nan 0.000 0.262 170 P C 0.523 177.730 177.300 -0.156 0.000 1.199 170 P CA 0.042 63.023 63.100 -0.199 0.000 0.763 170 P CB 0.930 32.526 31.700 -0.174 0.000 0.790 171 A N 4.929 127.687 122.820 -0.104 0.000 1.929 171 A HA -0.275 4.045 4.320 0.000 0.000 0.221 171 A C 1.851 179.392 177.584 -0.072 0.000 1.211 171 A CA 1.892 53.883 52.037 -0.077 0.000 0.657 171 A CB -1.215 17.750 19.000 -0.058 0.000 0.827 171 A HN 0.628 nan 8.150 nan 0.000 0.462 172 E N -1.476 118.683 120.200 -0.067 0.000 2.510 172 E HA -0.109 4.241 4.350 0.000 0.000 0.202 172 E C 1.931 178.500 176.600 -0.051 0.000 1.072 172 E CA 0.533 56.901 56.400 -0.053 0.000 0.883 172 E CB -0.061 29.614 29.700 -0.041 0.000 0.818 172 E HN 0.585 nan 8.360 nan 0.000 0.548 173 R N -0.249 120.208 120.500 -0.071 0.000 2.254 173 R HA 0.194 4.534 4.340 0.000 0.000 0.193 173 R C 0.202 176.480 176.300 -0.036 0.000 0.929 173 R CA 0.037 56.103 56.100 -0.056 0.000 1.038 173 R CB 0.577 30.814 30.300 -0.105 0.000 1.009 173 R HN 0.001 nan 8.270 nan 0.000 0.512 174 L N 2.386 123.580 121.223 -0.048 0.000 2.309 174 L HA 0.357 4.697 4.340 0.000 0.000 0.282 174 L C -0.586 176.257 176.870 -0.045 0.000 1.036 174 L CA -0.721 54.105 54.840 -0.024 0.000 0.806 174 L CB 1.689 43.734 42.059 -0.024 0.000 1.220 174 L HN 0.010 nan 8.230 nan 0.000 0.429 175 K N 2.306 122.687 120.400 -0.031 0.000 2.274 175 K HA 0.647 4.967 4.320 0.000 0.000 0.262 175 K C -1.192 175.250 176.600 -0.263 0.000 0.961 175 K CA -0.756 55.436 56.287 -0.157 0.000 0.833 175 K CB 2.051 34.472 32.500 -0.131 0.000 1.102 175 K HN 0.226 nan 8.250 nan 0.000 0.436 176 V N 3.884 123.550 119.914 -0.413 0.000 2.472 176 V HA 0.430 4.550 4.120 0.000 0.000 0.290 176 V C -0.944 174.751 176.094 -0.665 0.000 1.037 176 V CA -0.690 61.354 62.300 -0.428 0.000 0.908 176 V CB 0.321 32.000 31.823 -0.239 0.000 0.985 176 V HN 0.600 nan 8.190 nan 0.000 0.454 177 F N 2.733 122.561 119.950 -0.204 0.000 2.493 177 F HA 0.711 5.238 4.527 0.000 0.000 0.329 177 F C 0.093 175.821 175.800 -0.120 0.000 1.126 177 F CA -0.619 57.343 58.000 -0.065 0.000 0.937 177 F CB 1.621 40.705 39.000 0.140 0.000 1.146 177 F HN 0.526 nan 8.300 nan 0.000 0.442 178 E N 2.877 123.132 120.200 0.093 0.000 2.343 178 E HA 0.499 4.849 4.350 0.000 0.000 0.278 178 E C -1.584 175.058 176.600 0.070 0.000 0.910 178 E CA -0.914 55.559 56.400 0.121 0.000 0.757 178 E CB 2.039 31.858 29.700 0.198 0.000 1.218 178 E HN 0.557 nan 8.360 nan 0.000 0.435 179 R N 3.196 123.720 120.500 0.040 0.000 2.538 179 R HA 0.425 4.765 4.340 0.000 0.000 0.292 179 R C -1.778 174.404 176.300 -0.196 0.000 1.008 179 R CA -0.620 55.415 56.100 -0.109 0.000 0.896 179 R CB 1.959 32.166 30.300 -0.154 0.000 1.187 179 R HN 0.368 nan 8.270 nan 0.000 0.440 180 V N 5.553 125.323 119.914 -0.241 0.000 2.417 180 V HA 0.389 4.509 4.120 0.000 0.000 0.291 180 V C -0.607 175.261 176.094 -0.376 0.000 1.024 180 V CA -0.787 61.387 62.300 -0.210 0.000 0.861 180 V CB 1.300 33.064 31.823 -0.098 0.000 0.985 180 V HN 0.559 nan 8.190 nan 0.000 0.436 181 Y N 6.072 126.229 120.300 -0.238 0.000 2.299 181 Y HA 0.317 4.867 4.550 0.000 0.000 0.326 181 Y C -1.155 174.394 175.900 -0.585 0.000 1.164 181 Y CA -2.034 55.757 58.100 -0.514 0.000 1.234 181 Y CB 0.876 38.857 38.460 -0.798 0.000 1.219 181 Y HN 0.452 nan 8.280 nan 0.000 0.497 182 P HA -0.011 nan 4.420 nan 0.000 0.263 182 P C -1.100 176.112 177.300 -0.147 0.000 1.386 182 P CA 0.703 63.648 63.100 -0.259 0.000 0.797 182 P CB -0.510 31.147 31.700 -0.072 0.000 1.381 183 F N -2.877 117.095 119.950 0.037 0.000 2.711 183 F HA 0.822 5.349 4.527 0.000 0.000 0.313 183 F C -0.134 175.677 175.800 0.019 0.000 1.141 183 F CA -1.538 56.474 58.000 0.021 0.000 0.941 183 F CB 0.430 39.425 39.000 -0.009 0.000 1.349 183 F HN -0.129 nan 8.300 nan 0.000 0.464 184 G N -1.142 107.871 108.800 0.355 0.000 2.949 184 G HA2 0.564 4.525 3.960 0.000 0.000 0.285 184 G HA3 0.564 4.525 3.960 0.000 0.000 0.285 184 G C -2.651 172.494 174.900 0.409 0.000 1.395 184 G CA -0.820 44.426 45.100 0.245 0.000 0.901 184 G HN 0.557 nan 8.290 nan 0.000 0.519 185 W N -0.207 121.117 121.300 0.040 0.000 2.587 185 W HA 0.581 5.241 4.660 0.000 0.000 0.324 185 W C -0.732 175.766 176.519 -0.035 0.000 1.040 185 W CA -1.189 56.174 57.345 0.031 0.000 1.222 185 W CB 1.744 31.245 29.460 0.069 0.000 1.381 185 W HN 0.332 nan 8.180 nan 0.000 0.483 186 L N 4.191 125.478 121.223 0.107 0.000 2.270 186 L HA 0.751 5.091 4.340 0.000 0.000 0.286 186 L C 0.316 177.195 176.870 0.014 0.000 1.059 186 L CA -0.064 54.748 54.840 -0.047 0.000 0.839 186 L CB 0.039 41.916 42.059 -0.305 0.000 1.221 186 L HN 0.403 nan 8.230 nan 0.000 0.431 187 G N 4.611 113.422 108.800 0.017 0.000 2.504 187 G HA2 0.571 4.531 3.960 0.000 0.000 0.288 187 G HA3 0.571 4.531 3.960 0.000 0.000 0.288 187 G C -1.528 173.240 174.900 -0.221 0.000 1.182 187 G CA -0.582 44.510 45.100 -0.014 0.000 0.894 187 G HN 0.750 nan 8.290 nan 0.000 0.521 188 L N 0.286 121.348 121.223 -0.268 0.000 2.513 188 L HA 0.629 4.969 4.340 0.000 0.000 0.261 188 L C -1.717 175.035 176.870 -0.197 0.000 0.945 188 L CA -0.914 53.673 54.840 -0.420 0.000 0.848 188 L CB 2.159 43.566 42.059 -1.086 0.000 1.334 188 L HN 0.513 nan 8.230 nan 0.000 0.407 189 L N 4.679 125.820 121.223 -0.137 0.000 2.346 189 L HA 0.988 5.328 4.340 0.000 0.000 0.276 189 L C -0.864 176.012 176.870 0.010 0.000 1.006 189 L CA 0.019 54.830 54.840 -0.049 0.000 0.817 189 L CB 1.718 43.746 42.059 -0.052 0.000 1.272 189 L HN 0.715 nan 8.230 nan 0.000 0.421 190 A N 2.845 125.721 122.820 0.093 0.000 2.520 190 A HA 0.474 4.794 4.320 0.000 0.000 0.298 190 A C -1.115 176.547 177.584 0.129 0.000 1.051 190 A CA -0.592 51.544 52.037 0.164 0.000 0.690 190 A CB 1.068 20.294 19.000 0.377 0.000 1.281 190 A HN 0.589 nan 8.150 nan 0.000 0.402 191 D N 2.477 122.934 120.400 0.095 0.000 2.801 191 D HA 0.316 4.956 4.640 0.000 0.000 0.232 191 D C 0.263 176.602 176.300 0.065 0.000 1.128 191 D CA 0.870 54.908 54.000 0.063 0.000 1.003 191 D CB -0.122 40.702 40.800 0.041 0.000 1.110 191 D HN 0.668 nan 8.370 nan 0.000 0.477 192 T N -2.044 112.562 114.554 0.086 0.000 2.906 192 T HA 0.644 4.994 4.350 0.000 0.000 0.295 192 T C -2.960 171.778 174.700 0.063 0.000 1.075 192 T CA -2.427 59.711 62.100 0.063 0.000 1.005 192 T CB 2.307 71.212 68.868 0.061 0.000 1.136 192 T HN -0.227 nan 8.240 nan 0.000 0.498 193 P HA 0.302 nan 4.420 nan 0.000 0.275 193 P C -2.340 174.989 177.300 0.049 0.000 1.227 193 P CA -1.190 61.931 63.100 0.034 0.000 0.781 193 P CB -0.139 31.569 31.700 0.015 0.000 0.906 194 P HA -0.027 nan 4.420 nan 0.000 0.272 194 P C 0.589 177.892 177.300 0.004 0.000 1.230 194 P CA 0.006 63.122 63.100 0.026 0.000 0.788 194 P CB 0.968 32.652 31.700 -0.025 0.000 0.949 195 V N 0.301 120.251 119.914 0.061 0.000 3.306 195 V HA 0.020 4.140 4.120 0.000 0.000 0.264 195 V C 0.828 176.866 176.094 -0.094 0.000 1.149 195 V CA 1.436 63.738 62.300 0.004 0.000 1.143 195 V CB -0.296 31.573 31.823 0.076 0.000 0.767 195 V HN 0.731 nan 8.190 nan 0.000 0.476 196 S N -2.210 113.412 115.700 -0.129 0.000 2.556 196 S HA 0.427 4.897 4.470 0.000 0.000 0.271 196 S C 0.313 174.777 174.600 -0.226 0.000 1.135 196 S CA -0.632 57.453 58.200 -0.192 0.000 0.858 196 S CB 1.267 64.423 63.200 -0.074 0.000 1.114 196 S HN 0.416 nan 8.310 nan 0.000 0.468 197 H N 1.524 120.573 119.070 -0.034 0.000 2.529 197 H HA 0.325 4.882 4.556 0.000 0.000 0.277 197 H C 0.202 175.400 175.328 -0.216 0.000 0.999 197 H CA 0.765 56.766 56.048 -0.079 0.000 1.256 197 H CB 0.393 30.106 29.762 -0.081 0.000 1.402 197 H HN 0.569 nan 8.280 nan 0.000 0.566 198 E N 0.180 120.336 120.200 -0.075 0.000 2.320 198 E HA 0.304 4.654 4.350 0.000 0.000 0.264 198 E C -0.704 175.923 176.600 0.046 0.000 0.923 198 E CA -1.034 55.299 56.400 -0.111 0.000 0.796 198 E CB 2.344 31.998 29.700 -0.077 0.000 1.262 198 E HN -0.116 nan 8.360 nan 0.000 0.428 199 L N 1.470 122.783 121.223 0.150 0.000 2.464 199 L HA 0.258 4.598 4.340 0.000 0.000 0.264 199 L C -0.188 176.711 176.870 0.048 0.000 1.199 199 L CA 0.676 55.566 54.840 0.084 0.000 0.818 199 L CB 0.169 42.301 42.059 0.120 0.000 1.102 199 L HN 0.388 nan 8.230 nan 0.000 0.473 200 I N 1.729 122.261 120.570 -0.062 0.000 2.478 200 I HA 0.240 4.410 4.170 0.000 0.000 0.287 200 I C -1.309 174.714 176.117 -0.158 0.000 1.042 200 I CA -0.648 60.635 61.300 -0.028 0.000 1.067 200 I CB 1.333 39.307 38.000 -0.043 0.000 1.233 200 I HN 0.338 nan 8.210 nan 0.000 0.431 201 Y N 4.713 125.003 120.300 -0.017 0.000 2.353 201 Y HA 0.652 5.203 4.550 0.000 0.000 0.340 201 Y C 0.414 176.260 175.900 -0.090 0.000 0.972 201 Y CA -0.562 57.532 58.100 -0.011 0.000 1.157 201 Y CB 1.803 40.373 38.460 0.182 0.000 1.157 201 Y HN 0.600 nan 8.280 nan 0.000 0.495 202 A N 3.780 126.463 122.820 -0.229 0.000 2.331 202 A HA 0.469 4.789 4.320 0.000 0.000 0.320 202 A C -0.849 176.675 177.584 -0.101 0.000 1.138 202 A CA -0.847 51.105 52.037 -0.143 0.000 0.790 202 A CB 0.765 19.639 19.000 -0.209 0.000 1.206 202 A HN 0.668 nan 8.150 nan 0.000 0.470 203 N N 1.557 120.285 118.700 0.048 0.000 2.426 203 N HA 0.427 5.167 4.740 0.000 0.000 0.275 203 N C -1.152 174.409 175.510 0.085 0.000 1.019 203 N CA 0.053 53.138 53.050 0.058 0.000 0.941 203 N CB 0.821 39.345 38.487 0.062 0.000 1.123 203 N HN 0.844 nan 8.380 nan 0.000 0.486 204 H N 2.318 121.352 119.070 -0.059 0.000 2.961 204 H HA 0.434 4.990 4.556 0.000 0.000 0.371 204 H C -2.031 173.271 175.328 -0.043 0.000 1.190 204 H CA -1.384 54.631 56.048 -0.056 0.000 1.138 204 H CB 2.177 31.880 29.762 -0.098 0.000 1.816 204 H HN 0.328 nan 8.280 nan 0.000 0.551 205 P HA -0.075 nan 4.420 nan 0.000 0.221 205 P C 0.642 177.922 177.300 -0.033 0.000 1.145 205 P CA 1.246 64.205 63.100 -0.235 0.000 0.795 205 P CB 0.250 31.762 31.700 -0.314 0.000 0.775 206 R N -1.498 119.111 120.500 0.182 0.000 2.275 206 R HA 0.342 4.682 4.340 0.000 0.000 0.199 206 R C 1.033 177.378 176.300 0.075 0.000 0.989 206 R CA 0.579 56.783 56.100 0.173 0.000 1.016 206 R CB -0.102 30.335 30.300 0.227 0.000 0.918 206 R HN 0.193 nan 8.270 nan 0.000 0.473 207 G N 0.551 109.379 108.800 0.047 0.000 2.353 207 G HA2 -0.124 3.836 3.960 0.000 0.000 0.424 207 G HA3 -0.124 3.836 3.960 0.000 0.000 0.424 207 G C -1.374 173.478 174.900 -0.081 0.000 1.320 207 G CA -0.986 44.084 45.100 -0.051 0.000 0.995 207 G HN 0.083 nan 8.290 nan 0.000 0.580 208 F N 1.278 121.007 119.950 -0.368 0.000 2.459 208 F HA 0.674 5.201 4.527 0.000 0.000 0.346 208 F C 0.534 176.075 175.800 -0.433 0.000 1.128 208 F CA 0.721 58.433 58.000 -0.479 0.000 1.268 208 F CB 1.093 39.560 39.000 -0.888 0.000 1.161 208 F HN 1.277 nan 8.300 nan 0.000 0.583 209 A N 6.023 128.060 122.820 -1.305 0.000 2.486 209 A HA 0.702 5.022 4.320 0.000 0.000 0.300 209 A C -2.236 174.472 177.584 -1.461 0.000 1.048 209 A CA -0.683 50.700 52.037 -1.090 0.000 0.696 209 A CB 1.500 20.132 19.000 -0.614 0.000 1.278 209 A HN 0.910 nan 8.150 nan 0.000 0.405 210 L N 1.463 122.099 121.223 -0.979 0.000 2.410 210 L HA 0.766 5.106 4.340 0.000 0.000 0.270 210 L C -1.278 175.422 176.870 -0.283 0.000 0.983 210 L CA -0.194 54.215 54.840 -0.719 0.000 0.822 210 L CB 1.749 43.432 42.059 -0.626 0.000 1.285 210 L HN 0.654 nan 8.230 nan 0.000 0.409 211 C N 3.379 122.546 119.300 -0.222 0.000 2.291 211 C HA 0.801 5.262 4.460 0.000 0.000 0.322 211 C C 0.475 175.347 174.990 -0.197 0.000 1.205 211 C CA -0.385 58.599 59.018 -0.057 0.000 1.495 211 C CB -0.030 27.750 27.740 0.066 0.000 2.127 211 C HN 0.889 nan 8.230 nan 0.000 0.452 212 S N 1.834 117.345 115.700 -0.316 0.000 2.751 212 S HA 0.814 5.285 4.470 0.000 0.000 0.310 212 S C -1.258 173.190 174.600 -0.254 0.000 1.128 212 S CA -0.434 57.640 58.200 -0.209 0.000 0.931 212 S CB 1.560 64.680 63.200 -0.134 0.000 1.177 212 S HN 0.864 nan 8.310 nan 0.000 0.530 213 Q N 0.406 120.142 119.800 -0.106 0.000 2.456 213 Q HA 0.613 4.953 4.340 0.000 0.000 0.284 213 Q C -0.615 175.367 176.000 -0.030 0.000 1.061 213 Q CA -1.057 54.703 55.803 -0.072 0.000 0.799 213 Q CB 1.295 30.041 28.738 0.014 0.000 1.445 213 Q HN 0.414 nan 8.270 nan 0.000 0.411 214 R N 0.025 120.512 120.500 -0.022 0.000 2.369 214 R HA 0.311 4.651 4.340 0.000 0.000 0.210 214 R C 0.005 176.321 176.300 0.027 0.000 0.881 214 R CA 1.102 57.195 56.100 -0.012 0.000 1.031 214 R CB 1.180 31.458 30.300 -0.036 0.000 1.184 214 R HN 0.926 nan 8.270 nan 0.000 0.581 215 S N -2.615 113.108 115.700 0.039 0.000 2.683 215 S HA 0.423 4.893 4.470 0.000 0.000 0.269 215 S C 0.296 174.936 174.600 0.067 0.000 1.165 215 S CA -0.206 58.032 58.200 0.063 0.000 0.840 215 S CB 0.887 64.119 63.200 0.052 0.000 1.169 215 S HN -0.044 nan 8.310 nan 0.000 0.490 216 A N 0.559 123.423 122.820 0.075 0.000 2.168 216 A HA 0.257 4.577 4.320 0.000 0.000 0.215 216 A C 1.530 179.149 177.584 0.057 0.000 1.152 216 A CA 1.580 53.665 52.037 0.079 0.000 0.716 216 A CB -1.042 18.008 19.000 0.082 0.000 0.794 216 A HN 1.525 nan 8.150 nan 0.000 0.465 217 T N -3.534 111.047 114.554 0.045 0.000 3.252 217 T HA 0.483 4.834 4.350 0.000 0.000 0.286 217 T C 0.039 174.760 174.700 0.035 0.000 1.013 217 T CA -0.422 61.700 62.100 0.037 0.000 0.914 217 T CB -0.170 68.717 68.868 0.031 0.000 1.131 217 T HN 0.344 nan 8.240 nan 0.000 0.529 218 R N 0.657 121.176 120.500 0.031 0.000 2.515 218 R HA 0.588 4.928 4.340 0.000 0.000 0.278 218 R C -1.612 174.686 176.300 -0.005 0.000 1.107 218 R CA -0.198 55.915 56.100 0.023 0.000 0.945 218 R CB 1.653 31.960 30.300 0.012 0.000 1.219 218 R HN 0.182 nan 8.270 nan 0.000 0.434 219 S N 2.858 118.553 115.700 -0.008 0.000 2.607 219 S HA 0.619 5.089 4.470 0.000 0.000 0.303 219 S C -1.085 173.392 174.600 -0.206 0.000 1.086 219 S CA -0.915 57.195 58.200 -0.151 0.000 0.995 219 S CB 1.803 64.915 63.200 -0.146 0.000 1.084 219 S HN 0.449 nan 8.310 nan 0.000 0.507 220 R N 1.289 121.545 120.500 -0.407 0.000 2.532 220 R HA 0.499 4.839 4.340 0.000 0.000 0.297 220 R C -2.101 173.934 176.300 -0.442 0.000 0.984 220 R CA -0.360 55.578 56.100 -0.270 0.000 0.884 220 R CB 1.158 31.370 30.300 -0.146 0.000 1.182 220 R HN 0.723 nan 8.270 nan 0.000 0.442 221 Y N 0.254 120.550 120.300 -0.006 0.000 2.605 221 Y HA 0.769 5.319 4.550 0.000 0.000 0.343 221 Y C -0.082 175.828 175.900 0.017 0.000 1.036 221 Y CA -0.716 57.397 58.100 0.022 0.000 1.065 221 Y CB 2.526 41.092 38.460 0.177 0.000 1.288 221 Y HN 0.685 nan 8.280 nan 0.000 0.481 222 A N 0.782 123.680 122.820 0.129 0.000 2.604 222 A HA 0.821 5.141 4.320 0.000 0.000 0.295 222 A C -1.772 175.672 177.584 -0.234 0.000 1.067 222 A CA -0.572 51.460 52.037 -0.009 0.000 0.683 222 A CB 1.283 20.204 19.000 -0.131 0.000 1.281 222 A HN 1.145 nan 8.150 nan 0.000 0.407 223 V N -0.667 119.121 119.914 -0.210 0.000 2.841 223 V HA 0.718 4.838 4.120 0.000 0.000 0.310 223 V C -0.347 175.611 176.094 -0.226 0.000 1.090 223 V CA -0.669 61.430 62.300 -0.335 0.000 0.930 223 V CB 1.522 33.094 31.823 -0.418 0.000 1.014 223 V HN 1.203 nan 8.190 nan 0.000 0.425 224 Q N 2.659 122.362 119.800 -0.163 0.000 2.337 224 Q HA 0.572 4.913 4.340 0.000 0.000 0.270 224 Q C -0.552 175.422 176.000 -0.043 0.000 1.002 224 Q CA 0.010 55.811 55.803 -0.003 0.000 0.888 224 Q CB 1.520 30.240 28.738 -0.030 0.000 1.222 224 Q HN 1.544 nan 8.270 nan 0.000 0.400 225 V N 0.886 120.821 119.914 0.035 0.000 3.114 225 V HA 0.687 4.807 4.120 0.000 0.000 0.308 225 V C -2.817 173.364 176.094 0.144 0.000 1.168 225 V CA -2.580 59.734 62.300 0.024 0.000 1.015 225 V CB 1.545 33.274 31.823 -0.156 0.000 1.050 225 V HN 0.741 nan 8.190 nan 0.000 0.433 226 P HA 0.349 nan 4.420 nan 0.000 0.271 226 P C 0.796 178.188 177.300 0.154 0.000 1.233 226 P CA -0.187 63.023 63.100 0.183 0.000 0.789 226 P CB 0.504 32.306 31.700 0.169 0.000 0.951 227 L N 0.305 121.607 121.223 0.132 0.000 2.465 227 L HA -0.070 4.271 4.340 0.000 0.000 0.224 227 L C 1.774 178.699 176.870 0.092 0.000 1.145 227 L CA 1.281 56.179 54.840 0.096 0.000 0.834 227 L CB -1.024 41.073 42.059 0.065 0.000 0.944 227 L HN 0.484 nan 8.230 nan 0.000 0.451 228 T N -4.248 110.370 114.554 0.106 0.000 3.100 228 T HA 0.059 4.409 4.350 0.000 0.000 0.253 228 T C 0.735 175.511 174.700 0.127 0.000 1.118 228 T CA -0.080 62.082 62.100 0.102 0.000 1.058 228 T CB -0.085 68.841 68.868 0.097 0.000 0.953 228 T HN 0.078 nan 8.240 nan 0.000 0.515 229 E N 2.933 123.229 120.200 0.161 0.000 2.289 229 E HA 0.241 4.591 4.350 0.000 0.000 0.278 229 E C -0.206 176.504 176.600 0.184 0.000 1.032 229 E CA -0.211 56.328 56.400 0.231 0.000 0.854 229 E CB 1.074 30.975 29.700 0.336 0.000 1.046 229 E HN 0.677 nan 8.360 nan 0.000 0.409 230 K N 0.613 121.133 120.400 0.201 0.000 2.185 230 K HA 0.275 4.595 4.320 0.000 0.000 0.269 230 K C 0.791 177.520 176.600 0.214 0.000 0.987 230 K CA -0.669 55.710 56.287 0.153 0.000 0.865 230 K CB 1.839 34.406 32.500 0.111 0.000 1.090 230 K HN 0.154 nan 8.250 nan 0.000 0.450 231 V N 2.479 122.479 119.914 0.143 0.000 2.453 231 V HA -0.254 3.866 4.120 0.000 0.000 0.252 231 V C 1.865 178.066 176.094 0.178 0.000 1.068 231 V CA 2.253 64.640 62.300 0.144 0.000 1.070 231 V CB -0.613 31.240 31.823 0.050 0.000 0.664 231 V HN 1.009 nan 8.190 nan 0.000 0.461 232 E N -1.049 119.227 120.200 0.127 0.000 2.515 232 E HA -0.186 4.164 4.350 0.000 0.000 0.201 232 E C 1.040 177.700 176.600 0.100 0.000 1.071 232 E CA 1.075 57.533 56.400 0.096 0.000 0.880 232 E CB -0.345 29.391 29.700 0.059 0.000 0.828 232 E HN 0.611 nan 8.360 nan 0.000 0.540 233 D N -0.285 120.208 120.400 0.155 0.000 2.354 233 D HA 0.032 4.672 4.640 0.000 0.000 0.209 233 D C -0.610 175.654 176.300 -0.061 0.000 1.015 233 D CA 0.275 54.302 54.000 0.044 0.000 0.867 233 D CB -0.003 40.817 40.800 0.033 0.000 0.933 233 D HN 0.204 nan 8.370 nan 0.000 0.520 234 W N 2.328 123.638 121.300 0.016 0.000 2.298 234 W HA 0.308 4.969 4.660 0.000 0.000 0.327 234 W C 0.476 177.000 176.519 0.009 0.000 0.988 234 W CA -0.756 56.602 57.345 0.023 0.000 1.448 234 W CB 0.372 29.858 29.460 0.043 0.000 1.243 234 W HN -0.255 nan 8.180 nan 0.000 0.388 235 S N 0.389 116.166 115.700 0.128 0.000 2.600 235 S HA 0.070 4.540 4.470 0.000 0.000 0.265 235 S C 0.987 175.666 174.600 0.132 0.000 1.325 235 S CA -0.337 57.921 58.200 0.097 0.000 1.002 235 S CB 1.358 64.589 63.200 0.051 0.000 0.921 235 S HN 0.442 nan 8.310 nan 0.000 0.554 236 D N 1.051 121.511 120.400 0.100 0.000 2.104 236 D HA -0.116 4.524 4.640 0.000 0.000 0.194 236 D C 1.911 178.336 176.300 0.209 0.000 0.994 236 D CA 1.716 55.773 54.000 0.095 0.000 0.830 236 D CB -0.429 40.473 40.800 0.171 0.000 0.959 236 D HN 0.781 nan 8.370 nan 0.000 0.452 237 E N 0.384 120.721 120.200 0.228 0.000 2.070 237 E HA -0.233 4.117 4.350 0.000 0.000 0.197 237 E C 2.213 178.926 176.600 0.189 0.000 1.004 237 E CA 0.846 57.386 56.400 0.233 0.000 0.805 237 E CB -0.108 29.666 29.700 0.123 0.000 0.744 237 E HN 0.179 nan 8.360 nan 0.000 0.451 238 R N 0.104 120.680 120.500 0.126 0.000 2.096 238 R HA -0.170 4.170 4.340 0.000 0.000 0.235 238 R C 2.230 178.651 176.300 0.202 0.000 1.127 238 R CA 1.211 57.357 56.100 0.077 0.000 0.968 238 R CB -0.266 30.002 30.300 -0.053 0.000 0.861 238 R HN 0.159 nan 8.270 nan 0.000 0.440 239 F N -0.140 119.866 119.950 0.094 0.000 2.051 239 F HA -0.198 4.329 4.527 0.000 0.000 0.296 239 F C 1.532 177.253 175.800 -0.132 0.000 1.122 239 F CA 1.822 59.798 58.000 -0.040 0.000 1.201 239 F CB -0.531 38.252 39.000 -0.363 0.000 0.978 239 F HN 0.050 nan 8.300 nan 0.000 0.472 240 W N 0.264 121.623 121.300 0.099 0.000 2.342 240 W HA -0.189 4.471 4.660 0.000 0.000 0.297 240 W C 2.543 178.959 176.519 -0.171 0.000 1.213 240 W CA 1.387 58.679 57.345 -0.087 0.000 1.251 240 W CB -1.151 28.308 29.460 -0.002 0.000 1.136 240 W HN -0.101 nan 8.180 nan 0.000 0.526 241 T N -0.025 114.600 114.554 0.119 0.000 2.708 241 T HA -0.240 4.110 4.350 0.000 0.000 0.266 241 T C 1.473 176.133 174.700 -0.067 0.000 1.037 241 T CA 1.793 63.904 62.100 0.019 0.000 1.146 241 T CB -0.302 68.577 68.868 0.019 0.000 0.865 241 T HN 0.024 nan 8.240 nan 0.000 0.435 242 E N 1.008 121.155 120.200 -0.089 0.000 2.077 242 E HA -0.025 4.326 4.350 0.000 0.000 0.193 242 E C 2.033 178.456 176.600 -0.296 0.000 0.989 242 E CA 0.714 57.037 56.400 -0.128 0.000 0.800 242 E CB -0.597 29.126 29.700 0.039 0.000 0.746 242 E HN 0.325 nan 8.360 nan 0.000 0.452 243 L N 0.417 121.364 121.223 -0.460 0.000 1.994 243 L HA -0.213 4.127 4.340 0.000 0.000 0.208 243 L C 2.063 178.742 176.870 -0.318 0.000 1.071 243 L CA 1.832 56.367 54.840 -0.509 0.000 0.745 243 L CB -0.339 41.336 42.059 -0.639 0.000 0.892 243 L HN 0.180 nan 8.230 nan 0.000 0.431 244 K N -0.301 119.973 120.400 -0.210 0.000 2.103 244 K HA -0.158 4.163 4.320 0.000 0.000 0.207 244 K C 2.004 178.483 176.600 -0.202 0.000 1.048 244 K CA 1.355 57.541 56.287 -0.168 0.000 0.930 244 K CB -0.207 32.231 32.500 -0.103 0.000 0.716 244 K HN 0.404 nan 8.250 nan 0.000 0.444 245 A N 1.330 124.019 122.820 -0.219 0.000 2.015 245 A HA -0.130 4.190 4.320 0.000 0.000 0.219 245 A C 1.797 179.071 177.584 -0.517 0.000 1.163 245 A CA 1.146 53.030 52.037 -0.255 0.000 0.646 245 A CB -0.199 18.694 19.000 -0.178 0.000 0.806 245 A HN 0.217 nan 8.150 nan 0.000 0.448 246 R N -1.335 118.830 120.500 -0.559 0.000 2.312 246 R HA 0.372 4.713 4.340 0.000 0.000 0.205 246 R C -0.225 175.779 176.300 -0.494 0.000 0.904 246 R CA -0.157 55.455 56.100 -0.813 0.000 1.052 246 R CB 0.057 30.053 30.300 -0.508 0.000 1.014 246 R HN 0.373 nan 8.270 nan 0.000 0.503 247 L N 0.870 121.894 121.223 -0.331 0.000 2.365 247 L HA 0.437 4.778 4.340 0.000 0.000 0.267 247 L C -2.180 174.614 176.870 -0.127 0.000 1.033 247 L CA -2.488 52.233 54.840 -0.197 0.000 0.802 247 L CB 0.955 42.910 42.059 -0.174 0.000 1.267 247 L HN -0.268 nan 8.230 nan 0.000 0.457 248 P HA 0.052 nan 4.420 nan 0.000 0.268 248 P C 0.002 177.264 177.300 -0.063 0.000 1.204 248 P CA -0.050 63.017 63.100 -0.056 0.000 0.768 248 P CB 0.989 32.660 31.700 -0.048 0.000 0.842 249 A N 4.326 127.114 122.820 -0.053 0.000 1.958 249 A HA -0.251 4.069 4.320 0.000 0.000 0.221 249 A C 1.851 179.404 177.584 -0.052 0.000 1.178 249 A CA 1.806 53.811 52.037 -0.053 0.000 0.642 249 A CB -0.924 18.051 19.000 -0.042 0.000 0.816 249 A HN 0.692 nan 8.150 nan 0.000 0.453 250 E N 0.023 120.195 120.200 -0.046 0.000 2.204 250 E HA -0.106 4.244 4.350 0.000 0.000 0.194 250 E C 1.811 178.383 176.600 -0.047 0.000 0.989 250 E CA 1.564 57.939 56.400 -0.042 0.000 0.824 250 E CB -0.708 28.970 29.700 -0.036 0.000 0.756 250 E HN 0.416 nan 8.360 nan 0.000 0.477 251 V N 1.752 121.635 119.914 -0.052 0.000 2.426 251 V HA -0.003 4.117 4.120 0.000 0.000 0.242 251 V C 2.649 178.703 176.094 -0.066 0.000 1.036 251 V CA 1.304 63.572 62.300 -0.054 0.000 1.044 251 V CB -0.625 31.166 31.823 -0.054 0.000 0.688 251 V HN 0.367 nan 8.190 nan 0.000 0.462 252 A N 1.437 124.210 122.820 -0.079 0.000 2.024 252 A HA -0.241 4.079 4.320 0.000 0.000 0.220 252 A C 1.962 179.494 177.584 -0.087 0.000 1.164 252 A CA 2.100 54.082 52.037 -0.092 0.000 0.643 252 A CB -0.401 18.540 19.000 -0.099 0.000 0.806 252 A HN 0.791 nan 8.150 nan 0.000 0.451 253 E N -0.452 119.704 120.200 -0.073 0.000 2.479 253 E HA 0.089 4.440 4.350 0.000 0.000 0.193 253 E C 1.244 177.803 176.600 -0.069 0.000 1.049 253 E CA 0.692 57.050 56.400 -0.069 0.000 0.870 253 E CB 0.028 29.694 29.700 -0.057 0.000 0.944 253 E HN 0.567 nan 8.360 nan 0.000 0.492 254 K N 0.044 120.403 120.400 -0.069 0.000 2.354 254 K HA 0.197 4.517 4.320 0.000 0.000 0.194 254 K C -0.097 176.457 176.600 -0.077 0.000 1.038 254 K CA -0.445 55.803 56.287 -0.065 0.000 1.052 254 K CB 0.366 32.833 32.500 -0.056 0.000 0.861 254 K HN 0.068 nan 8.250 nan 0.000 0.535 255 L N 2.446 123.613 121.223 -0.094 0.000 2.562 255 L HA -0.016 4.325 4.340 0.000 0.000 0.271 255 L C -0.562 176.195 176.870 -0.187 0.000 1.167 255 L CA 0.473 55.237 54.840 -0.127 0.000 0.917 255 L CB 0.505 42.468 42.059 -0.160 0.000 1.187 255 L HN -0.186 nan 8.230 nan 0.000 0.482 256 V N 5.332 125.141 119.914 -0.175 0.000 2.348 256 V HA 0.328 4.448 4.120 0.000 0.000 0.270 256 V C 0.678 176.532 176.094 -0.400 0.000 1.037 256 V CA -0.274 61.896 62.300 -0.216 0.000 0.872 256 V CB 0.822 32.573 31.823 -0.119 0.000 1.002 256 V HN 0.942 nan 8.190 nan 0.000 0.464 257 T N 2.290 116.474 114.554 -0.616 0.000 2.862 257 T HA 0.891 5.241 4.350 0.000 0.000 0.276 257 T C 0.223 174.518 174.700 -0.675 0.000 0.974 257 T CA -0.034 61.347 62.100 -1.198 0.000 0.966 257 T CB 1.981 69.911 68.868 -1.564 0.000 1.072 257 T HN 1.107 nan 8.240 nan 0.000 0.538 258 G N -0.141 108.324 108.800 -0.558 0.000 2.356 258 G HA2 0.530 4.490 3.960 0.000 0.000 0.294 258 G HA3 0.530 4.490 3.960 0.000 0.000 0.294 258 G C -3.445 171.631 174.900 0.293 0.000 1.423 258 G CA -1.177 43.896 45.100 -0.045 0.000 0.806 258 G HN 0.679 nan 8.290 nan 0.000 0.527 259 P HA 0.285 nan 4.420 nan 0.000 0.268 259 P C 0.280 177.692 177.300 0.187 0.000 1.205 259 P CA -0.061 63.156 63.100 0.194 0.000 0.771 259 P CB 0.951 32.712 31.700 0.102 0.000 0.858 260 S N 2.223 117.997 115.700 0.124 0.000 2.584 260 S HA 0.268 4.738 4.470 0.000 0.000 0.273 260 S C 0.916 175.522 174.600 0.010 0.000 1.311 260 S CA -0.548 57.672 58.200 0.034 0.000 1.034 260 S CB 0.382 63.521 63.200 -0.102 0.000 0.939 260 S HN 0.296 nan 8.310 nan 0.000 0.513 261 L N 0.275 121.496 121.223 -0.005 0.000 2.253 261 L HA 0.400 4.740 4.340 0.000 0.000 0.205 261 L C 1.257 178.101 176.870 -0.043 0.000 1.078 261 L CA 0.616 55.447 54.840 -0.015 0.000 0.805 261 L CB -0.033 42.020 42.059 -0.010 0.000 0.963 261 L HN 0.739 nan 8.230 nan 0.000 0.459 262 E N 0.352 120.512 120.200 -0.068 0.000 2.390 262 E HA 0.401 4.751 4.350 0.000 0.000 0.277 262 E C -1.598 174.924 176.600 -0.130 0.000 0.939 262 E CA -0.487 55.862 56.400 -0.085 0.000 0.769 262 E CB 2.988 32.642 29.700 -0.076 0.000 1.251 262 E HN -0.131 nan 8.360 nan 0.000 0.450 263 K N 0.996 121.322 120.400 -0.123 0.000 2.542 263 K HA 0.469 4.789 4.320 0.000 0.000 0.259 263 K C -1.881 174.659 176.600 -0.099 0.000 0.932 263 K CA -0.441 55.751 56.287 -0.159 0.000 0.820 263 K CB 1.644 34.044 32.500 -0.166 0.000 1.345 263 K HN 0.656 nan 8.250 nan 0.000 0.432 264 S N 2.031 117.676 115.700 -0.090 0.000 2.586 264 S HA 0.456 4.926 4.470 0.000 0.000 0.277 264 S C -1.174 173.409 174.600 -0.028 0.000 1.131 264 S CA -0.968 57.204 58.200 -0.047 0.000 0.848 264 S CB 0.567 63.746 63.200 -0.035 0.000 1.091 264 S HN 0.448 nan 8.310 nan 0.000 0.453 265 I N 1.950 122.513 120.570 -0.011 0.000 2.330 265 I HA 0.621 4.791 4.170 0.000 0.000 0.289 265 I C 0.318 176.449 176.117 0.024 0.000 1.001 265 I CA -0.659 60.646 61.300 0.009 0.000 1.193 265 I CB 1.418 39.418 38.000 0.000 0.000 1.345 265 I HN 0.917 nan 8.210 nan 0.000 0.461 266 A N 8.611 131.453 122.820 0.038 0.000 2.260 266 A HA 0.747 5.068 4.320 0.000 0.000 0.314 266 A C -2.602 174.967 177.584 -0.026 0.000 1.257 266 A CA -1.565 50.468 52.037 -0.006 0.000 0.871 266 A CB 0.343 19.321 19.000 -0.037 0.000 1.166 266 A HN 0.356 nan 8.150 nan 0.000 0.522 267 P HA 0.395 nan 4.420 nan 0.000 0.278 267 P C -0.793 176.439 177.300 -0.115 0.000 1.238 267 P CA -0.326 62.749 63.100 -0.041 0.000 0.794 267 P CB 0.660 32.344 31.700 -0.027 0.000 0.955 268 L N 3.326 124.488 121.223 -0.102 0.000 2.334 268 L HA 0.607 4.947 4.340 0.000 0.000 0.277 268 L C 0.607 177.496 176.870 0.032 0.000 1.075 268 L CA 0.271 55.029 54.840 -0.138 0.000 0.804 268 L CB 0.435 42.355 42.059 -0.231 0.000 1.174 268 L HN 0.381 nan 8.230 nan 0.000 0.438 269 R N 1.108 121.636 120.500 0.047 0.000 2.690 269 R HA 0.635 4.975 4.340 0.000 0.000 0.269 269 R C -1.682 174.702 176.300 0.140 0.000 1.037 269 R CA -0.478 55.679 56.100 0.095 0.000 0.877 269 R CB 1.751 31.988 30.300 -0.106 0.000 1.255 269 R HN 0.590 nan 8.270 nan 0.000 0.467 270 S N 2.141 117.953 115.700 0.187 0.000 2.500 270 S HA 0.717 5.188 4.470 0.000 0.000 0.301 270 S C -1.725 173.006 174.600 0.218 0.000 1.092 270 S CA -0.462 57.853 58.200 0.192 0.000 1.030 270 S CB 1.188 64.535 63.200 0.245 0.000 1.031 270 S HN 0.425 nan 8.310 nan 0.000 0.483 271 F N 2.964 122.920 119.950 0.011 0.000 2.623 271 F HA 0.616 5.144 4.527 0.000 0.000 0.323 271 F C -1.839 173.997 175.800 0.061 0.000 1.158 271 F CA -0.437 57.605 58.000 0.070 0.000 1.030 271 F CB 0.962 40.011 39.000 0.083 0.000 1.280 271 F HN 0.354 nan 8.300 nan 0.000 0.474 272 V N 6.494 126.165 119.914 -0.405 0.000 2.686 272 V HA 0.620 4.740 4.120 0.000 0.000 0.306 272 V C -1.274 174.681 176.094 -0.231 0.000 1.065 272 V CA -0.967 61.163 62.300 -0.283 0.000 0.894 272 V CB 1.745 33.270 31.823 -0.497 0.000 1.004 272 V HN 0.670 nan 8.190 nan 0.000 0.424 273 V N 4.006 123.863 119.914 -0.095 0.000 2.555 273 V HA 0.643 4.763 4.120 0.000 0.000 0.302 273 V C -0.571 175.608 176.094 0.141 0.000 1.038 273 V CA -0.077 62.231 62.300 0.014 0.000 0.887 273 V CB 1.961 33.818 31.823 0.056 0.000 0.991 273 V HN 1.027 nan 8.190 nan 0.000 0.434 274 E N 8.164 128.500 120.200 0.227 0.000 2.246 274 E HA 0.475 4.825 4.350 0.000 0.000 0.266 274 E C -2.664 174.021 176.600 0.141 0.000 0.880 274 E CA -1.673 54.853 56.400 0.210 0.000 0.762 274 E CB 2.820 32.712 29.700 0.320 0.000 1.180 274 E HN 0.549 nan 8.360 nan 0.000 0.416 275 P HA 0.223 nan 4.420 nan 0.000 0.297 275 P C -0.151 177.210 177.300 0.102 0.000 1.307 275 P CA -0.488 62.672 63.100 0.100 0.000 0.773 275 P CB 1.018 32.773 31.700 0.090 0.000 1.265 276 M N -0.784 118.889 119.600 0.121 0.000 2.738 276 M HA 0.152 4.632 4.480 0.000 0.000 0.295 276 M C 0.357 176.792 176.300 0.225 0.000 1.266 276 M CA 0.300 55.703 55.300 0.170 0.000 0.985 276 M CB -0.254 32.456 32.600 0.183 0.000 1.365 276 M HN 0.316 nan 8.290 nan 0.000 0.492 277 Q N -1.335 118.539 119.800 0.123 0.000 2.578 277 Q HA 0.467 4.807 4.340 0.000 0.000 0.284 277 Q C -1.405 174.593 176.000 -0.002 0.000 0.960 277 Q CA -1.089 54.702 55.803 -0.020 0.000 0.809 277 Q CB 1.776 30.438 28.738 -0.127 0.000 1.462 277 Q HN 0.241 nan 8.270 nan 0.000 0.392 278 H N -0.437 118.491 119.070 -0.237 0.000 3.224 278 H HA 0.471 5.027 4.556 0.000 0.000 0.331 278 H C 0.394 175.607 175.328 -0.192 0.000 1.002 278 H CA 1.060 57.013 56.048 -0.159 0.000 1.473 278 H CB 1.195 30.897 29.762 -0.099 0.000 1.830 278 H HN 1.083 nan 8.280 nan 0.000 0.485 279 G N 4.232 112.735 108.800 -0.496 0.000 2.646 279 G HA2 -0.393 3.567 3.960 0.000 0.000 0.324 279 G HA3 -0.393 3.567 3.960 0.000 0.000 0.324 279 G C 0.868 175.601 174.900 -0.278 0.000 1.195 279 G CA 0.628 45.498 45.100 -0.383 0.000 0.976 279 G HN 0.646 nan 8.290 nan 0.000 0.546 280 R N -0.254 120.147 120.500 -0.164 0.000 2.427 280 R HA 0.445 4.786 4.340 0.000 0.000 0.262 280 R C 0.233 176.549 176.300 0.026 0.000 0.943 280 R CA -0.249 55.877 56.100 0.043 0.000 1.081 280 R CB 0.161 30.533 30.300 0.120 0.000 1.166 280 R HN 0.349 nan 8.270 nan 0.000 0.534 281 L N 0.505 121.593 121.223 -0.225 0.000 2.307 281 L HA 0.500 4.840 4.340 0.000 0.000 0.284 281 L C -1.300 175.332 176.870 -0.397 0.000 1.023 281 L CA -0.371 54.398 54.840 -0.118 0.000 0.810 281 L CB 0.788 42.826 42.059 -0.035 0.000 1.231 281 L HN -0.151 nan 8.230 nan 0.000 0.423 282 F N 5.186 125.122 119.950 -0.024 0.000 2.518 282 F HA 0.538 5.065 4.527 0.000 0.000 0.323 282 F C -0.455 175.338 175.800 -0.012 0.000 1.129 282 F CA -0.640 57.307 58.000 -0.088 0.000 0.920 282 F CB 1.518 40.271 39.000 -0.412 0.000 1.160 282 F HN 0.230 nan 8.300 nan 0.000 0.440 283 L N 3.361 124.732 121.223 0.247 0.000 2.334 283 L HA 0.872 5.212 4.340 0.000 0.000 0.277 283 L C -0.011 176.993 176.870 0.224 0.000 1.075 283 L CA -0.714 54.232 54.840 0.176 0.000 0.804 283 L CB 1.364 43.497 42.059 0.123 0.000 1.174 283 L HN 0.782 nan 8.230 nan 0.000 0.438 284 A N 1.511 124.399 122.820 0.114 0.000 2.572 284 A HA 0.821 5.142 4.320 0.000 0.000 0.295 284 A C 0.079 177.658 177.584 -0.009 0.000 1.072 284 A CA 0.106 52.208 52.037 0.108 0.000 0.691 284 A CB 1.433 20.517 19.000 0.140 0.000 1.291 284 A HN 0.987 nan 8.150 nan 0.000 0.404 285 G N 1.155 109.937 108.800 -0.031 0.000 2.547 285 G HA2 -0.257 3.703 3.960 0.000 0.000 0.271 285 G HA3 -0.257 3.703 3.960 0.000 0.000 0.271 285 G C 0.307 175.052 174.900 -0.258 0.000 1.209 285 G CA 0.877 45.945 45.100 -0.054 0.000 0.959 285 G HN 0.867 nan 8.290 nan 0.000 0.563 286 D N 1.145 121.496 120.400 -0.082 0.000 2.378 286 D HA 0.261 4.901 4.640 0.000 0.000 0.222 286 D C 2.495 178.781 176.300 -0.024 0.000 0.980 286 D CA 1.608 55.585 54.000 -0.038 0.000 0.907 286 D CB -0.505 40.318 40.800 0.038 0.000 0.899 286 D HN 0.821 nan 8.370 nan 0.000 0.527 287 A N 0.142 122.919 122.820 -0.070 0.000 2.066 287 A HA 0.155 4.475 4.320 0.000 0.000 0.218 287 A C 2.098 179.667 177.584 -0.024 0.000 1.157 287 A CA 1.610 53.615 52.037 -0.053 0.000 0.670 287 A CB -0.017 18.962 19.000 -0.035 0.000 0.804 287 A HN 0.237 nan 8.150 nan 0.000 0.453 288 A N -1.186 121.573 122.820 -0.102 0.000 2.070 288 A HA 0.471 4.791 4.320 0.000 0.000 0.202 288 A C 0.617 178.294 177.584 0.155 0.000 1.277 288 A CA 0.896 52.928 52.037 -0.008 0.000 0.872 288 A CB 0.062 19.014 19.000 -0.081 0.000 0.933 288 A HN 0.781 nan 8.150 nan 0.000 0.475 289 H N -2.298 116.927 119.070 0.258 0.000 3.046 289 H HA 0.743 5.299 4.556 0.000 0.000 0.361 289 H C -1.422 174.006 175.328 0.166 0.000 1.235 289 H CA -1.409 54.793 56.048 0.256 0.000 1.146 289 H CB 0.595 30.358 29.762 0.002 0.000 1.859 289 H HN -0.048 nan 8.280 nan 0.000 0.548 290 I N 2.514 123.280 120.570 0.327 0.000 2.545 290 I HA 0.463 4.633 4.170 0.000 0.000 0.292 290 I C -0.245 175.906 176.117 0.056 0.000 1.040 290 I CA -0.989 60.361 61.300 0.084 0.000 1.068 290 I CB 1.876 39.772 38.000 -0.175 0.000 1.251 290 I HN 0.731 nan 8.210 nan 0.000 0.424 291 V N 4.412 124.325 119.914 -0.001 0.000 2.823 291 V HA 0.733 4.853 4.120 0.000 0.000 0.312 291 V C -2.644 173.396 176.094 -0.089 0.000 1.072 291 V CA -2.121 60.168 62.300 -0.019 0.000 0.937 291 V CB 1.864 33.672 31.823 -0.024 0.000 1.013 291 V HN 0.556 nan 8.190 nan 0.000 0.430 292 P HA 0.259 nan 4.420 nan 0.000 0.269 292 P C -2.165 174.944 177.300 -0.319 0.000 1.209 292 P CA -1.291 61.637 63.100 -0.285 0.000 0.776 292 P CB 0.467 31.916 31.700 -0.417 0.000 0.876 293 P HA -0.128 nan 4.420 nan 0.000 0.228 293 P C 1.165 178.325 177.300 -0.233 0.000 1.151 293 P CA 1.197 64.001 63.100 -0.494 0.000 0.770 293 P CB -0.540 30.634 31.700 -0.876 0.000 0.786 294 T N -0.196 114.255 114.554 -0.172 0.000 2.721 294 T HA -0.141 4.209 4.350 0.000 0.000 0.268 294 T C 2.011 176.827 174.700 0.193 0.000 1.038 294 T CA 1.975 64.195 62.100 0.200 0.000 1.145 294 T CB -0.979 67.898 68.868 0.015 0.000 0.858 294 T HN 0.276 nan 8.240 nan 0.000 0.459 295 G N -0.250 108.573 108.800 0.039 0.000 3.042 295 G HA2 0.404 4.364 3.960 0.000 0.000 0.212 295 G HA3 0.404 4.364 3.960 0.000 0.000 0.212 295 G C 0.919 175.912 174.900 0.155 0.000 1.166 295 G CA 0.351 45.498 45.100 0.077 0.000 0.767 295 G HN 0.775 nan 8.290 nan 0.000 0.546 296 A N -0.154 122.749 122.820 0.139 0.000 2.847 296 A HA -0.179 4.141 4.320 0.000 0.000 0.263 296 A C 1.758 179.369 177.584 0.045 0.000 1.391 296 A CA 1.658 53.756 52.037 0.102 0.000 0.866 296 A CB -1.591 17.480 19.000 0.119 0.000 1.057 296 A HN 0.285 nan 8.150 nan 0.000 0.673 297 K N -0.659 119.767 120.400 0.044 0.000 2.365 297 K HA 0.084 4.404 4.320 0.000 0.000 0.197 297 K C 2.159 178.768 176.600 0.015 0.000 1.042 297 K CA 1.132 57.438 56.287 0.032 0.000 0.987 297 K CB -0.792 31.740 32.500 0.053 0.000 0.779 297 K HN 0.703 nan 8.250 nan 0.000 0.484 298 G N 2.215 111.023 108.800 0.013 0.000 2.628 298 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 298 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 298 G C 1.481 176.415 174.900 0.057 0.000 1.240 298 G CA 1.034 46.153 45.100 0.031 0.000 0.792 298 G HN 0.295 nan 8.290 nan 0.000 0.593 299 L N 1.186 122.437 121.223 0.047 0.000 2.079 299 L HA -0.048 4.292 4.340 0.000 0.000 0.210 299 L C 2.331 179.240 176.870 0.066 0.000 1.081 299 L CA 2.038 56.912 54.840 0.056 0.000 0.752 299 L CB -0.649 41.440 42.059 0.049 0.000 0.896 299 L HN 0.182 nan 8.230 nan 0.000 0.433 300 N N -0.451 118.282 118.700 0.055 0.000 2.223 300 N HA -0.150 4.591 4.740 0.000 0.000 0.185 300 N C 1.888 177.424 175.510 0.044 0.000 1.016 300 N CA 1.635 54.722 53.050 0.061 0.000 0.863 300 N CB -0.204 38.312 38.487 0.049 0.000 0.983 300 N HN 0.422 nan 8.380 nan 0.000 0.429 301 L N 0.689 121.925 121.223 0.021 0.000 2.156 301 L HA -0.013 4.327 4.340 0.000 0.000 0.208 301 L C 2.477 179.399 176.870 0.085 0.000 1.095 301 L CA 0.517 55.346 54.840 -0.018 0.000 0.770 301 L CB -0.362 41.621 42.059 -0.128 0.000 0.914 301 L HN 0.080 nan 8.230 nan 0.000 0.439 302 A N 0.285 123.186 122.820 0.136 0.000 1.877 302 A HA -0.187 4.134 4.320 0.000 0.000 0.216 302 A C 2.545 180.189 177.584 0.100 0.000 1.186 302 A CA 1.763 53.880 52.037 0.132 0.000 0.620 302 A CB -0.675 18.385 19.000 0.101 0.000 0.822 302 A HN 0.383 nan 8.150 nan 0.000 0.443 303 A N 0.388 123.263 122.820 0.092 0.000 1.877 303 A HA -0.124 4.196 4.320 0.000 0.000 0.216 303 A C 2.545 180.191 177.584 0.104 0.000 1.186 303 A CA 2.576 54.680 52.037 0.112 0.000 0.620 303 A CB -1.083 18.003 19.000 0.142 0.000 0.822 303 A HN 1.010 nan 8.150 nan 0.000 0.443 304 S N 0.163 115.860 115.700 -0.004 0.000 2.382 304 S HA -0.189 4.281 4.470 0.000 0.000 0.228 304 S C 1.468 176.002 174.600 -0.110 0.000 1.027 304 S CA 1.478 59.517 58.200 -0.269 0.000 0.991 304 S CB -0.583 62.239 63.200 -0.629 0.000 0.823 304 S HN 0.486 nan 8.310 nan 0.000 0.469 305 D N 1.764 122.165 120.400 0.002 0.000 2.092 305 D HA -0.054 4.586 4.640 0.000 0.000 0.193 305 D C 2.125 178.533 176.300 0.180 0.000 0.994 305 D CA 1.249 55.313 54.000 0.106 0.000 0.828 305 D CB -0.765 40.147 40.800 0.187 0.000 0.963 305 D HN 0.302 nan 8.370 nan 0.000 0.450 306 V N 0.431 120.432 119.914 0.144 0.000 2.392 306 V HA -0.231 3.889 4.120 0.000 0.000 0.249 306 V C 2.531 178.729 176.094 0.174 0.000 1.059 306 V CA 1.868 64.251 62.300 0.139 0.000 1.051 306 V CB -0.538 31.344 31.823 0.099 0.000 0.658 306 V HN 0.197 nan 8.190 nan 0.000 0.455 307 S N -0.707 115.101 115.700 0.181 0.000 2.368 307 S HA -0.210 4.260 4.470 0.000 0.000 0.225 307 S C 2.084 176.824 174.600 0.232 0.000 1.030 307 S CA 2.295 60.650 58.200 0.257 0.000 0.999 307 S CB -0.303 63.094 63.200 0.328 0.000 0.844 307 S HN 0.705 nan 8.310 nan 0.000 0.459 308 T N 2.571 117.221 114.554 0.160 0.000 2.737 308 T HA -0.004 4.346 4.350 0.000 0.000 0.265 308 T C 1.683 176.480 174.700 0.161 0.000 1.038 308 T CA 1.251 63.436 62.100 0.142 0.000 1.144 308 T CB -0.483 68.445 68.868 0.100 0.000 0.866 308 T HN 0.267 nan 8.240 nan 0.000 0.434 309 L N 0.863 122.208 121.223 0.203 0.000 2.012 309 L HA -0.072 4.269 4.340 0.000 0.000 0.210 309 L C 2.156 178.990 176.870 -0.061 0.000 1.073 309 L CA 1.759 56.569 54.840 -0.051 0.000 0.748 309 L CB -1.145 40.830 42.059 -0.141 0.000 0.891 309 L HN 0.368 nan 8.230 nan 0.000 0.431 310 Y N 0.514 120.785 120.300 -0.048 0.000 2.128 310 Y HA -0.257 4.294 4.550 0.000 0.000 0.284 310 Y C 2.689 178.573 175.900 -0.026 0.000 1.154 310 Y CA 2.067 60.147 58.100 -0.033 0.000 1.149 310 Y CB -0.449 38.017 38.460 0.010 0.000 0.976 310 Y HN 0.139 nan 8.280 nan 0.000 0.505 311 R N -0.116 120.213 120.500 -0.284 0.000 2.148 311 R HA -0.053 4.287 4.340 0.000 0.000 0.227 311 R C 2.222 178.380 176.300 -0.236 0.000 1.103 311 R CA 1.394 57.270 56.100 -0.374 0.000 0.983 311 R CB -0.261 29.937 30.300 -0.169 0.000 0.874 311 R HN 0.413 nan 8.270 nan 0.000 0.451 312 L N -0.123 120.997 121.223 -0.172 0.000 2.270 312 L HA -0.052 4.288 4.340 0.000 0.000 0.210 312 L C 1.847 178.573 176.870 -0.240 0.000 1.104 312 L CA 0.674 55.411 54.840 -0.171 0.000 0.804 312 L CB -0.043 41.929 42.059 -0.144 0.000 0.937 312 L HN 0.191 nan 8.230 nan 0.000 0.450 313 L N -0.986 120.082 121.223 -0.258 0.000 2.270 313 L HA -0.120 4.220 4.340 0.000 0.000 0.210 313 L C 2.364 179.214 176.870 -0.034 0.000 1.104 313 L CA 0.525 55.248 54.840 -0.194 0.000 0.804 313 L CB -0.136 41.856 42.059 -0.111 0.000 0.937 313 L HN 0.256 nan 8.230 nan 0.000 0.450 314 L N -0.033 121.109 121.223 -0.135 0.000 2.017 314 L HA -0.245 4.095 4.340 0.000 0.000 0.208 314 L C 2.610 179.448 176.870 -0.054 0.000 1.073 314 L CA 1.623 56.401 54.840 -0.103 0.000 0.745 314 L CB -0.193 41.695 42.059 -0.284 0.000 0.894 314 L HN 0.249 nan 8.230 nan 0.000 0.432 315 K N -0.600 119.739 120.400 -0.101 0.000 2.103 315 K HA -0.183 4.137 4.320 0.000 0.000 0.207 315 K C 2.062 178.623 176.600 -0.064 0.000 1.048 315 K CA 1.402 57.645 56.287 -0.073 0.000 0.930 315 K CB -0.140 32.311 32.500 -0.081 0.000 0.716 315 K HN 0.354 nan 8.250 nan 0.000 0.444 316 A N 0.311 123.064 122.820 -0.111 0.000 1.855 316 A HA -0.160 4.160 4.320 0.000 0.000 0.215 316 A C 1.895 179.390 177.584 -0.149 0.000 1.191 316 A CA 1.290 53.230 52.037 -0.161 0.000 0.613 316 A CB -0.679 18.146 19.000 -0.292 0.000 0.829 316 A HN 0.231 nan 8.150 nan 0.000 0.442 317 Y N -0.734 119.567 120.300 0.001 0.000 2.130 317 Y HA -0.058 4.492 4.550 0.000 0.000 0.287 317 Y C 2.667 178.570 175.900 0.005 0.000 1.124 317 Y CA 1.802 59.917 58.100 0.025 0.000 1.118 317 Y CB -0.452 38.025 38.460 0.027 0.000 0.994 317 Y HN 0.257 nan 8.280 nan 0.000 0.497 318 R N 0.431 121.022 120.500 0.151 0.000 2.075 318 R HA -0.124 4.216 4.340 0.000 0.000 0.232 318 R C 1.204 177.527 176.300 0.038 0.000 1.126 318 R CA 1.910 58.055 56.100 0.075 0.000 0.963 318 R CB -0.078 30.246 30.300 0.039 0.000 0.858 318 R HN 0.386 nan 8.270 nan 0.000 0.435 319 E N -1.564 118.645 120.200 0.015 0.000 2.498 319 E HA 0.150 4.500 4.350 0.000 0.000 0.203 319 E C 0.322 176.920 176.600 -0.003 0.000 1.013 319 E CA 0.322 56.723 56.400 0.002 0.000 0.927 319 E CB 1.240 30.934 29.700 -0.011 0.000 1.012 319 E HN 0.583 nan 8.360 nan 0.000 0.482 320 G N 2.652 111.449 108.800 -0.004 0.000 2.168 320 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 320 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 320 G C 0.368 175.253 174.900 -0.025 0.000 0.997 320 G CA 0.053 45.144 45.100 -0.014 0.000 0.708 320 G HN 0.180 nan 8.290 nan 0.000 0.520 321 R N 0.485 120.964 120.500 -0.036 0.000 4.231 321 R HA 0.329 4.669 4.340 0.000 0.000 0.250 321 R C 1.816 178.088 176.300 -0.048 0.000 1.600 321 R CA 0.279 56.359 56.100 -0.033 0.000 1.523 321 R CB 0.230 30.513 30.300 -0.030 0.000 1.422 321 R HN 0.268 nan 8.270 nan 0.000 0.759 322 G N 0.935 109.711 108.800 -0.041 0.000 2.625 322 G HA2 -0.223 3.738 3.960 0.000 0.000 0.214 322 G HA3 -0.223 3.738 3.960 0.000 0.000 0.214 322 G C 0.927 175.828 174.900 0.001 0.000 1.132 322 G CA 0.250 45.331 45.100 -0.032 0.000 0.782 322 G HN 0.401 nan 8.290 nan 0.000 0.538 323 E N 0.386 120.588 120.200 0.003 0.000 2.152 323 E HA 0.008 4.358 4.350 0.000 0.000 0.192 323 E C 2.322 178.934 176.600 0.021 0.000 0.983 323 E CA 0.288 56.699 56.400 0.018 0.000 0.818 323 E CB -0.241 29.466 29.700 0.012 0.000 0.758 323 E HN 0.397 nan 8.360 nan 0.000 0.467 324 L N 0.484 121.707 121.223 -0.001 0.000 2.127 324 L HA -0.161 4.179 4.340 0.000 0.000 0.211 324 L C 2.082 178.965 176.870 0.021 0.000 1.089 324 L CA 0.791 55.632 54.840 0.001 0.000 0.757 324 L CB -0.430 41.614 42.059 -0.026 0.000 0.899 324 L HN 0.190 nan 8.230 nan 0.000 0.434 325 L N -0.379 120.845 121.223 0.001 0.000 2.549 325 L HA -0.154 4.186 4.340 0.000 0.000 0.230 325 L C 2.507 179.516 176.870 0.231 0.000 1.162 325 L CA 0.505 55.370 54.840 0.042 0.000 0.834 325 L CB -0.351 41.664 42.059 -0.074 0.000 0.947 325 L HN 0.278 nan 8.230 nan 0.000 0.452 326 E N 0.338 120.632 120.200 0.156 0.000 2.230 326 E HA -0.085 4.265 4.350 0.000 0.000 0.192 326 E C 2.035 178.728 176.600 0.154 0.000 0.987 326 E CA 0.499 56.992 56.400 0.154 0.000 0.841 326 E CB 0.223 29.977 29.700 0.091 0.000 0.783 326 E HN 0.439 nan 8.360 nan 0.000 0.481 327 R N -0.455 120.122 120.500 0.129 0.000 2.280 327 R HA -0.104 4.236 4.340 0.000 0.000 0.207 327 R C 1.922 178.293 176.300 0.119 0.000 1.043 327 R CA 0.285 56.443 56.100 0.097 0.000 1.006 327 R CB -0.231 30.104 30.300 0.060 0.000 0.885 327 R HN 0.169 nan 8.270 nan 0.000 0.467 328 Y N 1.485 121.832 120.300 0.078 0.000 2.002 328 Y HA -0.393 4.157 4.550 0.000 0.000 0.268 328 Y C 2.314 178.267 175.900 0.088 0.000 1.177 328 Y CA 2.098 60.253 58.100 0.091 0.000 1.111 328 Y CB -0.629 37.950 38.460 0.197 0.000 0.952 328 Y HN -0.073 nan 8.280 nan 0.000 0.491 329 S N 0.363 116.021 115.700 -0.070 0.000 2.359 329 S HA -0.303 4.167 4.470 0.000 0.000 0.223 329 S C 2.274 176.803 174.600 -0.119 0.000 1.039 329 S CA 1.539 59.654 58.200 -0.142 0.000 1.042 329 S CB -1.160 62.062 63.200 0.037 0.000 0.915 329 S HN 0.695 nan 8.310 nan 0.000 0.439 330 A N 1.238 124.034 122.820 -0.040 0.000 1.917 330 A HA -0.126 4.194 4.320 0.000 0.000 0.219 330 A C 2.109 179.660 177.584 -0.055 0.000 1.182 330 A CA 1.549 53.570 52.037 -0.026 0.000 0.633 330 A CB -0.808 18.192 19.000 0.001 0.000 0.819 330 A HN 0.505 nan 8.150 nan 0.000 0.448 331 I N -0.847 119.674 120.570 -0.081 0.000 2.179 331 I HA -0.317 3.853 4.170 0.000 0.000 0.242 331 I C 2.529 178.564 176.117 -0.137 0.000 1.088 331 I CA 1.271 62.518 61.300 -0.088 0.000 1.357 331 I CB -0.448 37.511 38.000 -0.069 0.000 1.051 331 I HN 0.391 nan 8.210 nan 0.000 0.409 332 C N 0.522 119.682 119.300 -0.233 0.000 2.446 332 C HA -0.094 4.366 4.460 0.000 0.000 0.277 332 C C 2.692 177.575 174.990 -0.178 0.000 1.275 332 C CA 0.462 59.331 59.018 -0.247 0.000 1.727 332 C CB -0.927 26.578 27.740 -0.391 0.000 2.010 332 C HN 0.448 nan 8.230 nan 0.000 0.486 333 L N 0.129 121.275 121.223 -0.128 0.000 2.201 333 L HA -0.121 4.219 4.340 0.000 0.000 0.212 333 L C 2.799 179.680 176.870 0.019 0.000 1.105 333 L CA 1.203 56.005 54.840 -0.064 0.000 0.775 333 L CB -0.537 41.544 42.059 0.038 0.000 0.913 333 L HN 0.348 nan 8.230 nan 0.000 0.440 334 R N -0.330 120.170 120.500 -0.000 0.000 2.066 334 R HA -0.164 4.176 4.340 0.000 0.000 0.232 334 R C 2.437 178.737 176.300 -0.001 0.000 1.131 334 R CA 1.446 57.561 56.100 0.026 0.000 0.955 334 R CB -0.182 30.115 30.300 -0.005 0.000 0.851 334 R HN 0.217 nan 8.270 nan 0.000 0.432 335 R N 0.822 121.279 120.500 -0.071 0.000 2.062 335 R HA -0.078 4.262 4.340 0.000 0.000 0.231 335 R C 2.200 178.419 176.300 -0.135 0.000 1.136 335 R CA 1.462 57.501 56.100 -0.102 0.000 0.948 335 R CB -0.319 29.882 30.300 -0.164 0.000 0.845 335 R HN 0.123 nan 8.270 nan 0.000 0.430 336 I N -0.582 119.848 120.570 -0.233 0.000 2.145 336 I HA -0.359 3.812 4.170 0.000 0.000 0.244 336 I C 1.945 177.820 176.117 -0.404 0.000 1.075 336 I CA 1.815 62.869 61.300 -0.410 0.000 1.332 336 I CB -0.375 37.303 38.000 -0.537 0.000 1.033 336 I HN 0.380 nan 8.210 nan 0.000 0.410 337 W N 0.843 122.057 121.300 -0.142 0.000 2.388 337 W HA -0.170 4.490 4.660 0.000 0.000 0.294 337 W C 2.636 179.115 176.519 -0.068 0.000 1.212 337 W CA 0.557 57.826 57.345 -0.127 0.000 1.271 337 W CB -0.095 29.270 29.460 -0.157 0.000 1.126 337 W HN -0.092 nan 8.180 nan 0.000 0.535 338 K N 0.320 120.810 120.400 0.150 0.000 2.057 338 K HA -0.096 4.224 4.320 0.000 0.000 0.207 338 K C 2.126 178.807 176.600 0.134 0.000 1.049 338 K CA 1.700 58.059 56.287 0.119 0.000 0.931 338 K CB -0.835 31.698 32.500 0.055 0.000 0.714 338 K HN 0.050 nan 8.250 nan 0.000 0.440 339 A N 0.787 123.644 122.820 0.062 0.000 1.969 339 A HA -0.124 4.196 4.320 0.000 0.000 0.218 339 A C 1.871 179.532 177.584 0.129 0.000 1.169 339 A CA 1.324 53.418 52.037 0.094 0.000 0.635 339 A CB -0.292 18.697 19.000 -0.018 0.000 0.810 339 A HN 0.221 nan 8.150 nan 0.000 0.445 340 E N -0.449 119.775 120.200 0.041 0.000 2.150 340 E HA -0.167 4.183 4.350 0.000 0.000 0.193 340 E C 2.209 178.964 176.600 0.258 0.000 0.985 340 E CA 0.755 57.194 56.400 0.065 0.000 0.814 340 E CB -0.234 29.382 29.700 -0.141 0.000 0.752 340 E HN 0.617 nan 8.360 nan 0.000 0.466 341 R N 0.103 120.785 120.500 0.304 0.000 2.073 341 R HA -0.117 4.223 4.340 0.000 0.000 0.229 341 R C 2.253 178.890 176.300 0.562 0.000 1.120 341 R CA 0.857 57.197 56.100 0.400 0.000 0.967 341 R CB -0.319 30.151 30.300 0.283 0.000 0.862 341 R HN 0.112 nan 8.270 nan 0.000 0.436 342 F N 1.366 121.483 119.950 0.278 0.000 2.146 342 F HA -0.069 4.458 4.527 0.000 0.000 0.298 342 F C 2.152 178.127 175.800 0.292 0.000 1.096 342 F CA 1.617 59.772 58.000 0.258 0.000 1.275 342 F CB -0.327 38.758 39.000 0.142 0.000 1.008 342 F HN -0.055 nan 8.300 nan 0.000 0.480 343 S N -0.208 115.570 115.700 0.131 0.000 2.382 343 S HA -0.234 4.236 4.470 0.000 0.000 0.228 343 S C 1.595 176.213 174.600 0.030 0.000 1.027 343 S CA 1.282 59.466 58.200 -0.028 0.000 0.991 343 S CB -0.980 62.249 63.200 0.048 0.000 0.823 343 S HN 0.755 nan 8.310 nan 0.000 0.469 344 W N 1.159 122.483 121.300 0.040 0.000 2.379 344 W HA -0.120 4.540 4.660 0.000 0.000 0.307 344 W C 1.969 178.547 176.519 0.099 0.000 1.200 344 W CA 1.038 58.452 57.345 0.115 0.000 1.297 344 W CB -0.730 28.855 29.460 0.208 0.000 1.140 344 W HN 0.357 nan 8.180 nan 0.000 0.507 345 W N 1.378 122.488 121.300 -0.316 0.000 2.332 345 W HA -0.303 4.357 4.660 0.000 0.000 0.321 345 W C 2.407 178.604 176.519 -0.536 0.000 1.219 345 W CA 3.151 60.084 57.345 -0.686 0.000 1.277 345 W CB -0.884 28.384 29.460 -0.320 0.000 1.161 345 W HN -0.182 nan 8.180 nan 0.000 0.476 346 M N 0.199 119.541 119.600 -0.430 0.000 2.089 346 M HA -0.254 4.226 4.480 0.000 0.000 0.257 346 M C 1.814 177.825 176.300 -0.482 0.000 1.071 346 M CA 2.526 57.468 55.300 -0.597 0.000 1.096 346 M CB -2.003 30.283 32.600 -0.524 0.000 1.330 346 M HN 0.054 nan 8.290 nan 0.000 0.403 347 T N 0.777 115.126 114.554 -0.341 0.000 2.746 347 T HA -0.103 4.247 4.350 0.000 0.000 0.267 347 T C 1.920 176.598 174.700 -0.038 0.000 1.039 347 T CA 2.065 64.061 62.100 -0.174 0.000 1.142 347 T CB -0.355 68.293 68.868 -0.368 0.000 0.866 347 T HN 0.633 nan 8.240 nan 0.000 0.444 348 S N 1.575 117.129 115.700 -0.243 0.000 2.453 348 S HA -0.050 4.420 4.470 0.000 0.000 0.231 348 S C 2.136 176.606 174.600 -0.217 0.000 1.005 348 S CA 0.945 59.076 58.200 -0.116 0.000 0.949 348 S CB -0.612 62.272 63.200 -0.526 0.000 0.774 348 S HN 0.491 nan 8.310 nan 0.000 0.510 349 V N -1.713 117.876 119.914 -0.541 0.000 3.590 349 V HA 0.419 4.539 4.120 0.000 0.000 0.265 349 V C 1.710 177.603 176.094 -0.335 0.000 1.239 349 V CA 0.383 62.367 62.300 -0.527 0.000 1.117 349 V CB -0.658 30.614 31.823 -0.918 0.000 0.818 349 V HN 0.462 nan 8.190 nan 0.000 0.451 350 L N -0.784 120.271 121.223 -0.279 0.000 2.609 350 L HA 0.428 4.768 4.340 0.000 0.000 0.230 350 L C 0.682 177.400 176.870 -0.253 0.000 1.087 350 L CA 0.060 54.782 54.840 -0.196 0.000 0.874 350 L CB -0.060 41.886 42.059 -0.189 0.000 1.114 350 L HN 0.361 nan 8.230 nan 0.000 0.488 351 H N -0.178 118.772 119.070 -0.201 0.000 2.483 351 H HA 0.396 4.952 4.556 0.000 0.000 0.338 351 H C -0.109 175.063 175.328 -0.259 0.000 1.152 351 H CA -0.664 55.150 56.048 -0.390 0.000 1.264 351 H CB 1.091 30.336 29.762 -0.862 0.000 1.510 351 H HN -0.131 nan 8.280 nan 0.000 0.530 352 R N 2.399 122.765 120.500 -0.222 0.000 2.207 352 R HA 0.278 4.618 4.340 0.000 0.000 0.334 352 R C -1.759 174.509 176.300 -0.053 0.000 1.013 352 R CA -0.245 55.830 56.100 -0.042 0.000 0.858 352 R CB -0.183 30.095 30.300 -0.037 0.000 1.094 352 R HN 0.319 nan 8.270 nan 0.000 0.457 353 F N 5.613 125.662 119.950 0.165 0.000 2.399 353 F HA 0.478 5.006 4.527 0.000 0.000 0.334 353 F C -1.448 174.468 175.800 0.193 0.000 1.097 353 F CA -2.251 55.920 58.000 0.285 0.000 1.076 353 F CB 1.259 40.417 39.000 0.262 0.000 1.162 353 F HN 0.546 nan 8.300 nan 0.000 0.495 354 P HA 0.136 nan 4.420 nan 0.000 0.278 354 P C -0.856 176.569 177.300 0.209 0.000 1.238 354 P CA -0.140 63.100 63.100 0.234 0.000 0.794 354 P CB 0.939 32.759 31.700 0.200 0.000 0.955 355 D N -1.234 119.257 120.400 0.151 0.000 2.746 355 D HA -0.102 4.538 4.640 0.000 0.000 0.236 355 D C -0.513 175.859 176.300 0.121 0.000 1.129 355 D CA 1.137 55.210 54.000 0.121 0.000 0.691 355 D CB -2.261 38.603 40.800 0.106 0.000 1.077 355 D HN 0.327 nan 8.370 nan 0.000 0.432 356 T N 0.947 115.580 114.554 0.132 0.000 2.767 356 T HA 0.393 4.743 4.350 0.000 0.000 0.284 356 T C 0.359 175.117 174.700 0.096 0.000 0.973 356 T CA -0.816 61.354 62.100 0.116 0.000 0.996 356 T CB 1.434 70.384 68.868 0.137 0.000 0.927 356 T HN 0.170 nan 8.240 nan 0.000 0.456 357 D N 2.064 122.521 120.400 0.094 0.000 2.398 357 D HA 0.432 5.072 4.640 0.000 0.000 0.247 357 D C 1.472 177.834 176.300 0.103 0.000 1.227 357 D CA -0.540 53.518 54.000 0.097 0.000 0.980 357 D CB 0.398 41.261 40.800 0.105 0.000 1.106 357 D HN 0.388 nan 8.370 nan 0.000 0.493 358 A N -0.084 122.800 122.820 0.106 0.000 1.908 358 A HA -0.176 4.145 4.320 0.000 0.000 0.218 358 A C 1.922 179.580 177.584 0.124 0.000 1.181 358 A CA 1.427 53.525 52.037 0.102 0.000 0.627 358 A CB -1.207 17.852 19.000 0.099 0.000 0.818 358 A HN 0.606 nan 8.150 nan 0.000 0.445 359 F N 2.113 122.080 119.950 0.028 0.000 2.095 359 F HA -0.221 4.306 4.527 0.000 0.000 0.298 359 F C 2.693 178.510 175.800 0.028 0.000 1.104 359 F CA 2.074 60.090 58.000 0.027 0.000 1.232 359 F CB -0.408 38.606 39.000 0.024 0.000 0.987 359 F HN 0.290 nan 8.300 nan 0.000 0.475 360 S N 0.062 115.776 115.700 0.023 0.000 2.399 360 S HA -0.209 4.261 4.470 0.000 0.000 0.231 360 S C 1.834 176.381 174.600 -0.089 0.000 1.022 360 S CA 1.033 59.192 58.200 -0.069 0.000 0.983 360 S CB -0.632 62.582 63.200 0.023 0.000 0.803 360 S HN 0.521 nan 8.310 nan 0.000 0.480 361 Q N 1.120 120.899 119.800 -0.035 0.000 2.020 361 Q HA -0.008 4.333 4.340 0.000 0.000 0.202 361 Q C 2.356 178.320 176.000 -0.060 0.000 0.982 361 Q CA 0.930 56.721 55.803 -0.019 0.000 0.838 361 Q CB -0.345 28.401 28.738 0.013 0.000 0.899 361 Q HN 0.416 nan 8.270 nan 0.000 0.423 362 R N 0.539 120.981 120.500 -0.096 0.000 2.105 362 R HA -0.067 4.273 4.340 0.000 0.000 0.239 362 R C 2.223 178.421 176.300 -0.170 0.000 1.135 362 R CA 0.824 56.855 56.100 -0.115 0.000 0.967 362 R CB -0.476 29.749 30.300 -0.124 0.000 0.861 362 R HN 0.306 nan 8.270 nan 0.000 0.442 363 I N 0.850 121.244 120.570 -0.293 0.000 2.353 363 I HA -0.223 3.947 4.170 0.000 0.000 0.248 363 I C 2.549 178.594 176.117 -0.119 0.000 1.119 363 I CA 1.040 62.188 61.300 -0.254 0.000 1.417 363 I CB -1.046 36.745 38.000 -0.347 0.000 1.078 363 I HN 0.272 nan 8.210 nan 0.000 0.421 364 Q N 0.884 120.617 119.800 -0.112 0.000 2.084 364 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 364 Q C 2.282 178.230 176.000 -0.088 0.000 0.978 364 Q CA 1.799 57.542 55.803 -0.100 0.000 0.844 364 Q CB -0.054 28.639 28.738 -0.075 0.000 0.898 364 Q HN 0.506 nan 8.270 nan 0.000 0.426 365 Q N -0.685 119.086 119.800 -0.049 0.000 2.050 365 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 365 Q C 1.789 177.793 176.000 0.006 0.000 0.980 365 Q CA 2.001 57.803 55.803 -0.000 0.000 0.840 365 Q CB 0.083 28.851 28.738 0.050 0.000 0.898 365 Q HN 0.426 nan 8.270 nan 0.000 0.424 366 T N 0.987 115.549 114.554 0.014 0.000 2.867 366 T HA -0.093 4.257 4.350 0.000 0.000 0.268 366 T C 1.438 176.211 174.700 0.121 0.000 1.057 366 T CA 0.845 62.981 62.100 0.060 0.000 1.136 366 T CB -0.067 68.817 68.868 0.027 0.000 0.874 366 T HN 0.284 nan 8.240 nan 0.000 0.466 367 E N 1.127 121.395 120.200 0.113 0.000 2.058 367 E HA -0.073 4.277 4.350 0.000 0.000 0.194 367 E C 2.293 179.075 176.600 0.303 0.000 0.997 367 E CA 0.905 57.481 56.400 0.294 0.000 0.801 367 E CB -0.354 29.449 29.700 0.173 0.000 0.746 367 E HN 0.456 nan 8.360 nan 0.000 0.450 368 L N 0.668 121.873 121.223 -0.031 0.000 1.994 368 L HA -0.208 4.132 4.340 0.000 0.000 0.208 368 L C 2.510 179.250 176.870 -0.216 0.000 1.071 368 L CA 1.352 56.014 54.840 -0.297 0.000 0.745 368 L CB -0.454 41.076 42.059 -0.882 0.000 0.892 368 L HN 0.137 nan 8.230 nan 0.000 0.431 369 E N -0.873 119.270 120.200 -0.095 0.000 2.097 369 E HA -0.299 4.051 4.350 0.000 0.000 0.196 369 E C 1.995 178.675 176.600 0.133 0.000 1.000 369 E CA 1.885 58.364 56.400 0.131 0.000 0.804 369 E CB -0.199 29.624 29.700 0.206 0.000 0.740 369 E HN 0.420 nan 8.360 nan 0.000 0.454 370 Y N -0.143 120.189 120.300 0.053 0.000 2.133 370 Y HA -0.252 4.298 4.550 0.000 0.000 0.287 370 Y C 1.826 177.691 175.900 -0.059 0.000 1.134 370 Y CA 1.565 59.652 58.100 -0.021 0.000 1.133 370 Y CB -0.528 37.880 38.460 -0.087 0.000 0.987 370 Y HN 0.044 nan 8.280 nan 0.000 0.502 371 Y N 0.094 120.340 120.300 -0.091 0.000 2.224 371 Y HA -0.204 4.346 4.550 0.000 0.000 0.289 371 Y C 2.197 178.016 175.900 -0.135 0.000 1.146 371 Y CA 1.726 59.736 58.100 -0.150 0.000 1.182 371 Y CB -0.400 38.158 38.460 0.164 0.000 0.983 371 Y HN 0.122 nan 8.280 nan 0.000 0.524 372 L N -1.467 119.796 121.223 0.066 0.000 2.554 372 L HA 0.062 4.402 4.340 0.000 0.000 0.226 372 L C 2.239 179.119 176.870 0.015 0.000 1.137 372 L CA 0.758 55.633 54.840 0.059 0.000 0.863 372 L CB -0.357 41.764 42.059 0.103 0.000 0.985 372 L HN 0.244 nan 8.230 nan 0.000 0.451 373 G N -1.509 107.254 108.800 -0.063 0.000 2.673 373 G HA2 -0.058 3.902 3.960 0.000 0.000 0.208 373 G HA3 -0.058 3.902 3.960 0.000 0.000 0.208 373 G C 0.690 175.502 174.900 -0.147 0.000 1.128 373 G CA 0.069 45.131 45.100 -0.064 0.000 0.805 373 G HN 0.198 nan 8.290 nan 0.000 0.526 374 S N -0.018 115.478 115.700 -0.340 0.000 2.584 374 S HA 0.255 4.726 4.470 0.000 0.000 0.273 374 S C 1.143 175.620 174.600 -0.204 0.000 1.311 374 S CA -0.367 57.624 58.200 -0.347 0.000 1.034 374 S CB 1.290 64.039 63.200 -0.751 0.000 0.939 374 S HN 0.188 nan 8.310 nan 0.000 0.513 375 E N 2.730 122.859 120.200 -0.118 0.000 2.158 375 E HA -0.022 4.328 4.350 0.000 0.000 0.191 375 E C 2.046 178.607 176.600 -0.065 0.000 0.982 375 E CA 1.080 57.440 56.400 -0.068 0.000 0.823 375 E CB -0.303 29.375 29.700 -0.036 0.000 0.766 375 E HN 0.745 nan 8.360 nan 0.000 0.468 376 A N 0.801 123.573 122.820 -0.080 0.000 1.929 376 A HA 0.007 4.327 4.320 0.000 0.000 0.216 376 A C 2.409 179.954 177.584 -0.064 0.000 1.176 376 A CA 1.541 53.548 52.037 -0.049 0.000 0.628 376 A CB -0.826 18.162 19.000 -0.020 0.000 0.816 376 A HN 0.308 nan 8.150 nan 0.000 0.444 377 G N 0.139 108.824 108.800 -0.191 0.000 2.421 377 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 377 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 377 G C 1.540 176.476 174.900 0.060 0.000 1.171 377 G CA 1.080 46.080 45.100 -0.167 0.000 0.775 377 G HN 0.416 nan 8.290 nan 0.000 0.543 378 L N 0.776 121.994 121.223 -0.009 0.000 2.079 378 L HA -0.102 4.238 4.340 0.000 0.000 0.210 378 L C 3.386 180.275 176.870 0.032 0.000 1.081 378 L CA 0.999 55.859 54.840 0.033 0.000 0.752 378 L CB -0.346 41.716 42.059 0.005 0.000 0.896 378 L HN 0.319 nan 8.230 nan 0.000 0.433 379 A N 0.051 122.878 122.820 0.011 0.000 1.930 379 A HA -0.213 4.107 4.320 0.000 0.000 0.217 379 A C 2.467 180.050 177.584 -0.001 0.000 1.175 379 A CA 2.119 54.160 52.037 0.005 0.000 0.627 379 A CB -0.926 18.073 19.000 -0.002 0.000 0.815 379 A HN 0.526 nan 8.150 nan 0.000 0.443 380 T N -1.592 112.970 114.554 0.012 0.000 2.867 380 T HA -0.059 4.291 4.350 0.000 0.000 0.268 380 T C 1.797 176.455 174.700 -0.071 0.000 1.057 380 T CA 1.472 63.557 62.100 -0.024 0.000 1.136 380 T CB -0.546 68.329 68.868 0.011 0.000 0.874 380 T HN 0.352 nan 8.240 nan 0.000 0.466 381 I N 1.680 122.253 120.570 0.005 0.000 2.233 381 I HA 0.012 4.182 4.170 0.000 0.000 0.243 381 I C 3.231 179.375 176.117 0.044 0.000 1.093 381 I CA 1.025 62.388 61.300 0.105 0.000 1.380 381 I CB -0.614 37.502 38.000 0.194 0.000 1.067 381 I HN 0.342 nan 8.210 nan 0.000 0.413 382 A N 1.485 124.324 122.820 0.031 0.000 1.858 382 A HA -0.254 4.066 4.320 0.000 0.000 0.216 382 A C 2.261 179.853 177.584 0.013 0.000 1.190 382 A CA 2.039 54.102 52.037 0.044 0.000 0.617 382 A CB -0.852 18.167 19.000 0.033 0.000 0.827 382 A HN 0.623 nan 8.150 nan 0.000 0.443 383 E N -0.549 119.626 120.200 -0.042 0.000 2.110 383 E HA -0.206 4.144 4.350 0.000 0.000 0.193 383 E C 1.666 178.179 176.600 -0.146 0.000 0.988 383 E CA 1.291 57.653 56.400 -0.064 0.000 0.804 383 E CB -0.430 29.237 29.700 -0.056 0.000 0.745 383 E HN 0.579 nan 8.360 nan 0.000 0.458 384 N N -0.125 118.389 118.700 -0.311 0.000 2.171 384 N HA -0.136 4.604 4.740 0.000 0.000 0.184 384 N C 1.695 176.827 175.510 -0.630 0.000 1.021 384 N CA 1.102 53.777 53.050 -0.626 0.000 0.854 384 N CB -0.296 37.415 38.487 -1.293 0.000 0.994 384 N HN 0.231 nan 8.380 nan 0.000 0.426 385 Y N 2.323 122.283 120.300 -0.566 0.000 2.097 385 Y HA -0.203 4.347 4.550 0.000 0.000 0.282 385 Y C 2.391 178.279 175.900 -0.021 0.000 1.152 385 Y CA 1.563 59.580 58.100 -0.139 0.000 1.136 385 Y CB -0.376 38.118 38.460 0.057 0.000 0.975 385 Y HN -0.088 nan 8.280 nan 0.000 0.498 386 V N -1.547 118.423 119.914 0.095 0.000 3.141 386 V HA 0.272 4.392 4.120 0.000 0.000 0.265 386 V C 0.856 176.941 176.094 -0.014 0.000 1.126 386 V CA 0.640 62.977 62.300 0.061 0.000 1.141 386 V CB -1.330 30.545 31.823 0.086 0.000 0.743 386 V HN 0.724 nan 8.190 nan 0.000 0.492 387 G N 0.199 108.961 108.800 -0.065 0.000 3.209 387 G HA2 -0.019 3.942 3.960 0.000 0.000 0.686 387 G HA3 -0.019 3.942 3.960 0.000 0.000 0.686 387 G C -0.988 173.904 174.900 -0.012 0.000 1.065 387 G CA -0.405 44.669 45.100 -0.042 0.000 0.812 387 G HN 0.386 nan 8.290 nan 0.000 0.573 388 L N 4.187 125.397 121.223 -0.022 0.000 2.467 388 L HA 0.441 4.781 4.340 0.000 0.000 0.270 388 L C -0.612 176.305 176.870 0.077 0.000 1.205 388 L CA -1.353 53.489 54.840 0.002 0.000 0.828 388 L CB -0.169 41.879 42.059 -0.018 0.000 1.101 388 L HN 0.603 nan 8.230 nan 0.000 0.479 389 P HA -0.034 nan 4.420 nan 0.000 0.268 389 P C -1.119 176.320 177.300 0.231 0.000 1.208 389 P CA -0.118 63.059 63.100 0.127 0.000 0.777 389 P CB 0.225 31.965 31.700 0.066 0.000 0.875 390 Y N 0.594 120.891 120.300 -0.004 0.000 2.319 390 Y HA 0.122 4.673 4.550 0.000 0.000 0.328 390 Y C 1.544 177.445 175.900 0.001 0.000 1.133 390 Y CA -0.588 57.513 58.100 0.001 0.000 1.265 390 Y CB 0.297 38.764 38.460 0.012 0.000 1.218 390 Y HN 0.480 nan 8.280 nan 0.000 0.508 391 E N 0.000 120.262 120.200 0.104 0.000 2.725 391 E HA 0.000 4.350 4.350 0.000 0.000 0.291 391 E CA 0.000 56.436 56.400 0.061 0.000 0.976 391 E CB 0.000 29.711 29.700 0.018 0.000 0.812 391 E HN 0.000 nan 8.360 nan 0.000 0.440