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 1pxa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREACGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLSEK VEDWSDERFW TELKARLPSE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLD DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY EEIE 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 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.654 32.600 0.089 0.000 1.302 2 K N 1.362 121.792 120.400 0.049 0.000 2.502 2 K HA 0.809 5.130 4.320 0.000 0.000 0.257 2 K C -1.783 174.846 176.600 0.048 0.000 0.938 2 K CA -0.309 56.007 56.287 0.048 0.000 0.819 2 K CB 2.793 35.312 32.500 0.033 0.000 1.333 2 K HN 0.777 nan 8.250 nan 0.000 0.434 3 T N 0.667 115.253 114.554 0.054 0.000 2.787 3 T HA 0.214 4.565 4.350 0.000 0.000 0.297 3 T C -0.168 174.571 174.700 0.065 0.000 1.221 3 T CA -0.366 61.764 62.100 0.050 0.000 1.006 3 T CB 1.871 70.765 68.868 0.043 0.000 1.328 3 T HN 0.689 nan 8.240 nan 0.000 0.509 4 Q N -0.174 119.659 119.800 0.056 0.000 2.107 4 Q HA 0.268 4.608 4.340 0.000 0.000 0.195 4 Q C -0.020 176.092 176.000 0.186 0.000 0.964 4 Q CA 0.779 56.645 55.803 0.104 0.000 0.833 4 Q CB 0.430 29.144 28.738 -0.040 0.000 0.910 4 Q HN 0.392 nan 8.270 nan 0.000 0.465 5 V N 0.892 120.880 119.914 0.123 0.000 2.448 5 V HA 0.577 4.697 4.120 0.000 0.000 0.295 5 V C -0.732 175.419 176.094 0.094 0.000 1.025 5 V CA -0.800 61.595 62.300 0.158 0.000 0.859 5 V CB 1.383 33.282 31.823 0.127 0.000 0.988 5 V HN 0.174 nan 8.190 nan 0.000 0.431 6 A N 6.455 129.332 122.820 0.095 0.000 2.292 6 A HA 0.881 5.201 4.320 0.000 0.000 0.319 6 A C -0.572 177.027 177.584 0.025 0.000 1.206 6 A CA -0.487 51.572 52.037 0.037 0.000 0.835 6 A CB 0.465 19.485 19.000 0.034 0.000 1.164 6 A HN 0.792 nan 8.150 nan 0.000 0.505 7 I N 3.847 124.407 120.570 -0.017 0.000 2.389 7 I HA 0.303 4.473 4.170 0.000 0.000 0.288 7 I C -0.768 175.313 176.117 -0.060 0.000 0.999 7 I CA -0.636 60.653 61.300 -0.019 0.000 1.129 7 I CB 1.523 39.512 38.000 -0.019 0.000 1.288 7 I HN 0.383 nan 8.210 nan 0.000 0.444 8 I N 5.136 125.676 120.570 -0.049 0.000 2.304 8 I HA 0.533 4.703 4.170 0.000 0.000 0.291 8 I C 0.709 176.791 176.117 -0.058 0.000 1.018 8 I CA -0.140 61.118 61.300 -0.071 0.000 1.260 8 I CB 0.317 38.284 38.000 -0.055 0.000 1.390 8 I HN 0.864 nan 8.210 nan 0.000 0.475 9 G N 4.834 113.589 108.800 -0.074 0.000 3.355 9 G HA2 0.160 4.121 3.960 0.000 0.000 0.686 9 G HA3 0.160 4.121 3.960 0.000 0.000 0.686 9 G C -0.334 174.537 174.900 -0.047 0.000 1.097 9 G CA -0.378 44.692 45.100 -0.050 0.000 0.881 9 G HN 0.999 nan 8.290 nan 0.000 0.550 10 A N 1.803 124.602 122.820 -0.035 0.000 3.106 10 A HA 0.808 5.128 4.320 0.000 0.000 0.306 10 A C 1.211 178.832 177.584 0.062 0.000 1.192 10 A CA 1.014 53.048 52.037 -0.005 0.000 0.994 10 A CB -0.125 18.850 19.000 -0.040 0.000 1.107 10 A HN 2.074 nan 8.150 nan 0.000 0.585 11 G N -0.237 108.591 108.800 0.046 0.000 2.671 11 G HA2 0.506 4.466 3.960 0.000 0.000 0.275 11 G HA3 0.506 4.466 3.960 0.000 0.000 0.275 11 G C -1.402 173.525 174.900 0.046 0.000 1.368 11 G CA -1.388 43.746 45.100 0.056 0.000 1.044 11 G HN 0.087 nan 8.290 nan 0.000 0.543 12 P HA -0.176 nan 4.420 nan 0.000 0.217 12 P C 2.202 179.525 177.300 0.039 0.000 1.162 12 P CA 2.226 65.353 63.100 0.045 0.000 0.901 12 P CB 0.085 31.815 31.700 0.049 0.000 0.793 13 S N -0.850 114.872 115.700 0.037 0.000 2.356 13 S HA -0.090 4.380 4.470 0.000 0.000 0.223 13 S C 2.230 176.846 174.600 0.026 0.000 1.032 13 S CA 1.566 59.788 58.200 0.035 0.000 1.005 13 S CB -1.510 61.709 63.200 0.032 0.000 0.867 13 S HN 0.310 nan 8.310 nan 0.000 0.449 14 G N 1.479 110.288 108.800 0.015 0.000 2.418 14 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 14 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 14 G C 1.340 176.239 174.900 -0.001 0.000 1.158 14 G CA 0.589 45.689 45.100 0.001 0.000 0.771 14 G HN 0.425 nan 8.290 nan 0.000 0.545 15 L N -0.606 120.622 121.223 0.008 0.000 2.131 15 L HA 0.108 4.448 4.340 0.000 0.000 0.206 15 L C 2.613 179.486 176.870 0.004 0.000 1.087 15 L CA 0.170 55.014 54.840 0.008 0.000 0.767 15 L CB -0.339 41.736 42.059 0.026 0.000 0.917 15 L HN 0.167 nan 8.230 nan 0.000 0.441 16 L N -0.355 120.873 121.223 0.008 0.000 2.056 16 L HA -0.163 4.177 4.340 0.000 0.000 0.207 16 L C 2.291 179.144 176.870 -0.028 0.000 1.078 16 L CA 1.453 56.288 54.840 -0.009 0.000 0.749 16 L CB -0.496 41.565 42.059 0.004 0.000 0.901 16 L HN 0.097 nan 8.230 nan 0.000 0.433 17 L N -0.175 121.046 121.223 -0.003 0.000 1.990 17 L HA -0.105 4.235 4.340 0.000 0.000 0.213 17 L C 2.369 179.245 176.870 0.010 0.000 1.072 17 L CA 2.244 57.090 54.840 0.010 0.000 0.755 17 L CB -1.514 40.565 42.059 0.033 0.000 0.889 17 L HN 0.322 nan 8.230 nan 0.000 0.432 18 G N -1.592 107.212 108.800 0.007 0.000 2.491 18 G HA2 -0.400 3.560 3.960 0.000 0.000 0.218 18 G HA3 -0.400 3.560 3.960 0.000 0.000 0.218 18 G C 1.519 176.433 174.900 0.022 0.000 1.180 18 G CA 1.015 46.121 45.100 0.009 0.000 0.774 18 G HN 0.461 nan 8.290 nan 0.000 0.562 19 Q N 0.002 119.803 119.800 0.003 0.000 2.084 19 Q HA 0.079 4.419 4.340 0.000 0.000 0.202 19 Q C 2.630 178.624 176.000 -0.009 0.000 0.978 19 Q CA 1.057 56.867 55.803 0.011 0.000 0.844 19 Q CB -0.429 28.302 28.738 -0.011 0.000 0.898 19 Q HN 0.542 nan 8.270 nan 0.000 0.426 20 L N -0.620 120.540 121.223 -0.105 0.000 2.017 20 L HA -0.195 4.145 4.340 0.000 0.000 0.208 20 L C 2.250 179.091 176.870 -0.049 0.000 1.073 20 L CA 1.030 55.706 54.840 -0.275 0.000 0.745 20 L CB -0.469 41.213 42.059 -0.629 0.000 0.894 20 L HN 0.273 nan 8.230 nan 0.000 0.432 21 L N -1.206 120.058 121.223 0.069 0.000 2.046 21 L HA -0.271 4.069 4.340 0.000 0.000 0.208 21 L C 2.673 179.589 176.870 0.076 0.000 1.077 21 L CA 1.330 56.251 54.840 0.134 0.000 0.747 21 L CB -0.801 41.315 42.059 0.094 0.000 0.896 21 L HN 0.325 nan 8.230 nan 0.000 0.432 22 H N 0.807 119.876 119.070 -0.002 0.000 2.319 22 H HA -0.162 4.394 4.556 0.000 0.000 0.299 22 H C 2.175 177.504 175.328 0.002 0.000 1.092 22 H CA 1.700 57.742 56.048 -0.009 0.000 1.302 22 H CB 0.083 29.837 29.762 -0.013 0.000 1.373 22 H HN 0.078 nan 8.280 nan 0.000 0.497 23 K N -0.430 119.956 120.400 -0.023 0.000 2.281 23 K HA -0.072 4.248 4.320 0.000 0.000 0.203 23 K C 1.731 178.300 176.600 -0.052 0.000 1.046 23 K CA 0.873 57.123 56.287 -0.061 0.000 0.938 23 K CB 0.021 32.522 32.500 0.002 0.000 0.737 23 K HN 0.394 nan 8.250 nan 0.000 0.458 24 A N -0.064 122.754 122.820 -0.002 0.000 2.308 24 A HA 0.268 4.588 4.320 0.000 0.000 0.217 24 A C 1.242 178.799 177.584 -0.045 0.000 1.216 24 A CA 0.636 52.685 52.037 0.020 0.000 0.864 24 A CB 0.067 19.141 19.000 0.124 0.000 0.902 24 A HN 0.363 nan 8.150 nan 0.000 0.499 25 G N -0.725 108.009 108.800 -0.110 0.000 2.157 25 G HA2 -0.209 3.751 3.960 0.000 0.000 0.248 25 G HA3 -0.209 3.751 3.960 0.000 0.000 0.248 25 G C 0.039 174.862 174.900 -0.129 0.000 0.979 25 G CA 0.224 45.246 45.100 -0.128 0.000 0.650 25 G HN 0.469 nan 8.290 nan 0.000 0.529 26 I N 2.388 122.875 120.570 -0.140 0.000 2.297 26 I HA 0.262 4.432 4.170 0.000 0.000 0.291 26 I C -0.269 175.774 176.117 -0.123 0.000 1.033 26 I CA -0.908 60.259 61.300 -0.221 0.000 1.253 26 I CB 0.759 38.582 38.000 -0.294 0.000 1.396 26 I HN -0.025 nan 8.210 nan 0.000 0.476 27 D N 6.119 126.454 120.400 -0.109 0.000 2.399 27 D HA 0.194 4.834 4.640 0.000 0.000 0.241 27 D C -0.418 175.873 176.300 -0.015 0.000 1.133 27 D CA 0.242 54.232 54.000 -0.016 0.000 0.890 27 D CB 0.842 41.640 40.800 -0.003 0.000 1.201 27 D HN 0.660 nan 8.370 nan 0.000 0.432 28 N N -1.717 116.996 118.700 0.021 0.000 2.504 28 N HA 0.474 5.215 4.740 0.000 0.000 0.268 28 N C -1.817 173.690 175.510 -0.004 0.000 1.184 28 N CA -0.926 52.133 53.050 0.015 0.000 0.875 28 N CB 1.355 39.853 38.487 0.018 0.000 1.630 28 N HN 0.058 nan 8.380 nan 0.000 0.486 29 V N 1.594 121.498 119.914 -0.017 0.000 2.448 29 V HA 0.468 4.589 4.120 0.000 0.000 0.295 29 V C -0.191 175.845 176.094 -0.096 0.000 1.025 29 V CA -0.674 61.593 62.300 -0.055 0.000 0.859 29 V CB 1.185 32.978 31.823 -0.049 0.000 0.988 29 V HN 0.667 nan 8.190 nan 0.000 0.431 30 I N 5.599 126.087 120.570 -0.138 0.000 2.385 30 I HA 0.406 4.576 4.170 0.000 0.000 0.294 30 I C -0.538 175.419 176.117 -0.266 0.000 0.988 30 I CA -0.391 60.801 61.300 -0.180 0.000 1.265 30 I CB 1.375 39.263 38.000 -0.186 0.000 1.388 30 I HN 0.329 nan 8.210 nan 0.000 0.480 31 L N 5.947 127.011 121.223 -0.264 0.000 2.298 31 L HA 0.452 4.792 4.340 0.000 0.000 0.284 31 L C -0.565 176.163 176.870 -0.236 0.000 1.013 31 L CA -0.452 54.199 54.840 -0.316 0.000 0.824 31 L CB 1.550 43.390 42.059 -0.365 0.000 1.221 31 L HN 0.514 nan 8.230 nan 0.000 0.418 32 E N 2.854 122.915 120.200 -0.232 0.000 2.216 32 E HA 0.248 4.598 4.350 0.000 0.000 0.260 32 E C 0.546 177.130 176.600 -0.026 0.000 0.880 32 E CA -0.529 55.799 56.400 -0.119 0.000 0.765 32 E CB 1.499 31.124 29.700 -0.125 0.000 1.174 32 E HN 0.414 nan 8.360 nan 0.000 0.417 33 R N 2.701 123.185 120.500 -0.026 0.000 2.103 33 R HA -0.123 4.217 4.340 0.000 0.000 0.242 33 R C 0.317 176.610 176.300 -0.010 0.000 1.142 33 R CA 1.423 57.512 56.100 -0.018 0.000 0.960 33 R CB 0.191 30.462 30.300 -0.049 0.000 0.858 33 R HN 0.566 nan 8.270 nan 0.000 0.439 34 Q N 0.027 119.815 119.800 -0.020 0.000 2.189 34 Q HA 0.123 4.463 4.340 0.000 0.000 0.193 34 Q C 0.117 176.187 176.000 0.117 0.000 1.034 34 Q CA 0.087 55.873 55.803 -0.028 0.000 1.062 34 Q CB 0.640 29.276 28.738 -0.170 0.000 1.118 34 Q HN 0.257 nan 8.270 nan 0.000 0.569 35 T N -2.847 111.756 114.554 0.082 0.000 2.899 35 T HA 0.243 4.594 4.350 0.000 0.000 0.284 35 T C -1.891 172.734 174.700 -0.125 0.000 1.004 35 T CA -1.652 60.454 62.100 0.011 0.000 1.043 35 T CB 0.700 69.583 68.868 0.025 0.000 1.013 35 T HN 0.161 nan 8.240 nan 0.000 0.518 36 P HA -0.137 nan 4.420 nan 0.000 0.216 36 P C 1.143 178.352 177.300 -0.152 0.000 1.153 36 P CA 1.232 64.045 63.100 -0.478 0.000 0.858 36 P CB 0.006 31.357 31.700 -0.582 0.000 0.789 37 D N -1.679 118.663 120.400 -0.096 0.000 2.097 37 D HA -0.206 4.434 4.640 0.000 0.000 0.195 37 D C 2.001 178.314 176.300 0.022 0.000 0.989 37 D CA 1.247 55.226 54.000 -0.035 0.000 0.827 37 D CB -0.878 39.904 40.800 -0.028 0.000 0.966 37 D HN 0.194 nan 8.370 nan 0.000 0.456 38 Y N 2.328 122.603 120.300 -0.042 0.000 2.163 38 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 38 Y C 2.412 178.310 175.900 -0.004 0.000 1.136 38 Y CA 0.622 58.713 58.100 -0.015 0.000 1.147 38 Y CB -0.477 37.983 38.460 -0.001 0.000 0.987 38 Y HN -0.253 nan 8.280 nan 0.000 0.509 39 V N -0.280 119.792 119.914 0.263 0.000 2.392 39 V HA -0.299 3.821 4.120 0.000 0.000 0.249 39 V C 2.234 178.389 176.094 0.102 0.000 1.059 39 V CA 1.533 63.945 62.300 0.187 0.000 1.051 39 V CB -0.799 31.115 31.823 0.151 0.000 0.658 39 V HN 0.301 nan 8.190 nan 0.000 0.455 40 L N 0.998 122.249 121.223 0.047 0.000 2.395 40 L HA 0.114 4.454 4.340 0.000 0.000 0.218 40 L C 2.406 179.265 176.870 -0.018 0.000 1.130 40 L CA 1.717 56.561 54.840 0.007 0.000 0.826 40 L CB -1.575 40.474 42.059 -0.017 0.000 0.941 40 L HN 0.354 nan 8.230 nan 0.000 0.451 41 G N -0.707 108.068 108.800 -0.042 0.000 2.509 41 G HA2 -0.176 3.785 3.960 0.000 0.000 0.218 41 G HA3 -0.176 3.785 3.960 0.000 0.000 0.218 41 G C 0.974 175.836 174.900 -0.064 0.000 1.124 41 G CA -0.176 44.869 45.100 -0.092 0.000 0.776 41 G HN 0.276 nan 8.290 nan 0.000 0.547 42 R N 0.879 121.372 120.500 -0.011 0.000 2.309 42 R HA 0.188 4.528 4.340 0.000 0.000 0.331 42 R C 0.786 177.093 176.300 0.012 0.000 1.116 42 R CA -0.565 55.547 56.100 0.019 0.000 0.970 42 R CB 0.716 31.058 30.300 0.070 0.000 1.024 42 R HN 0.083 nan 8.270 nan 0.000 0.472 43 I N 2.195 122.768 120.570 0.005 0.000 2.353 43 I HA -0.189 3.982 4.170 0.000 0.000 0.248 43 I C 1.694 177.828 176.117 0.028 0.000 1.119 43 I CA 0.967 62.267 61.300 -0.000 0.000 1.417 43 I CB -0.625 37.364 38.000 -0.018 0.000 1.078 43 I HN 0.632 nan 8.210 nan 0.000 0.421 44 R N 0.676 121.213 120.500 0.062 0.000 3.391 44 R HA -0.268 4.073 4.340 0.000 0.000 0.621 44 R C 0.902 177.267 176.300 0.108 0.000 0.241 44 R CA 1.573 57.726 56.100 0.088 0.000 1.909 44 R CB -2.094 28.242 30.300 0.061 0.000 0.804 44 R HN 0.373 nan 8.270 nan 0.000 0.642 45 A N 0.705 123.575 122.820 0.083 0.000 2.567 45 A HA 0.308 4.628 4.320 0.000 0.000 0.240 45 A C 1.444 179.073 177.584 0.076 0.000 1.053 45 A CA 0.978 53.066 52.037 0.087 0.000 0.755 45 A CB 0.071 19.110 19.000 0.065 0.000 0.978 45 A HN 0.681 nan 8.150 nan 0.000 0.507 46 G N 1.169 110.029 108.800 0.099 0.000 2.748 46 G HA2 0.370 4.331 3.960 0.000 0.000 0.204 46 G HA3 0.370 4.331 3.960 0.000 0.000 0.204 46 G C 0.087 175.031 174.900 0.072 0.000 1.095 46 G CA 0.353 45.494 45.100 0.068 0.000 0.775 46 G HN 0.661 nan 8.290 nan 0.000 0.531 47 V N 2.298 122.269 119.914 0.096 0.000 2.370 47 V HA 0.491 4.611 4.120 0.000 0.000 0.283 47 V C -0.413 175.725 176.094 0.073 0.000 1.023 47 V CA -0.545 61.811 62.300 0.093 0.000 0.857 47 V CB 1.459 33.370 31.823 0.147 0.000 0.985 47 V HN 0.111 nan 8.190 nan 0.000 0.443 48 L N 4.910 126.175 121.223 0.070 0.000 2.334 48 L HA 0.666 5.006 4.340 0.000 0.000 0.276 48 L C 0.047 176.947 176.870 0.049 0.000 1.014 48 L CA -0.735 54.143 54.840 0.064 0.000 0.815 48 L CB 2.019 44.126 42.059 0.080 0.000 1.268 48 L HN 0.725 nan 8.230 nan 0.000 0.428 49 E N 0.828 121.052 120.200 0.040 0.000 2.446 49 E HA 0.218 4.568 4.350 0.000 0.000 0.251 49 E C 0.260 176.878 176.600 0.030 0.000 1.087 49 E CA -0.673 55.748 56.400 0.037 0.000 0.937 49 E CB 0.509 30.223 29.700 0.024 0.000 1.254 49 E HN 0.363 nan 8.360 nan 0.000 0.479 50 Q N 0.004 119.815 119.800 0.018 0.000 2.124 50 Q HA -0.001 4.339 4.340 0.000 0.000 0.202 50 Q C 1.817 177.796 176.000 -0.036 0.000 0.977 50 Q CA 2.392 58.190 55.803 -0.010 0.000 0.850 50 Q CB -0.868 27.857 28.738 -0.022 0.000 0.901 50 Q HN 0.793 nan 8.270 nan 0.000 0.429 51 G N 0.143 108.927 108.800 -0.027 0.000 2.446 51 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 51 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 51 G C 1.374 176.283 174.900 0.015 0.000 1.168 51 G CA 1.142 46.208 45.100 -0.057 0.000 0.771 51 G HN 0.415 nan 8.290 nan 0.000 0.551 52 M N 0.411 120.045 119.600 0.058 0.000 2.175 52 M HA 0.094 4.574 4.480 0.000 0.000 0.264 52 M C 2.423 178.736 176.300 0.022 0.000 1.063 52 M CA 0.972 56.304 55.300 0.053 0.000 1.119 52 M CB -0.223 32.417 32.600 0.067 0.000 1.377 52 M HN 0.014 nan 8.290 nan 0.000 0.415 53 V N 0.667 120.585 119.914 0.007 0.000 2.343 53 V HA -0.286 3.834 4.120 0.000 0.000 0.247 53 V C 1.820 177.897 176.094 -0.029 0.000 1.051 53 V CA 2.169 64.460 62.300 -0.015 0.000 1.036 53 V CB -0.967 30.844 31.823 -0.020 0.000 0.654 53 V HN 0.424 nan 8.190 nan 0.000 0.451 54 D N -0.482 119.895 120.400 -0.038 0.000 2.149 54 D HA -0.091 4.549 4.640 0.000 0.000 0.201 54 D C 1.909 178.183 176.300 -0.043 0.000 0.972 54 D CA 0.723 54.693 54.000 -0.050 0.000 0.835 54 D CB -0.240 40.513 40.800 -0.079 0.000 0.966 54 D HN 0.233 nan 8.370 nan 0.000 0.476 55 L N 0.374 121.578 121.223 -0.033 0.000 2.046 55 L HA -0.109 4.231 4.340 0.000 0.000 0.208 55 L C 1.976 178.824 176.870 -0.037 0.000 1.077 55 L CA 1.087 55.909 54.840 -0.030 0.000 0.747 55 L CB -0.524 41.535 42.059 0.000 0.000 0.896 55 L HN 0.044 nan 8.230 nan 0.000 0.432 56 L N -0.879 120.332 121.223 -0.021 0.000 2.093 56 L HA -0.139 4.201 4.340 0.000 0.000 0.208 56 L C 2.666 179.518 176.870 -0.030 0.000 1.085 56 L CA 1.410 56.239 54.840 -0.018 0.000 0.755 56 L CB -1.087 40.969 42.059 -0.005 0.000 0.904 56 L HN 0.298 nan 8.230 nan 0.000 0.435 57 R N -0.245 120.234 120.500 -0.035 0.000 2.066 57 R HA -0.186 4.154 4.340 0.000 0.000 0.232 57 R C 2.204 178.484 176.300 -0.034 0.000 1.131 57 R CA 1.484 57.564 56.100 -0.034 0.000 0.955 57 R CB -0.099 30.180 30.300 -0.035 0.000 0.851 57 R HN 0.378 nan 8.270 nan 0.000 0.432 58 E N -0.307 119.868 120.200 -0.042 0.000 2.118 58 E HA -0.181 4.169 4.350 0.000 0.000 0.195 58 E C 1.066 177.627 176.600 -0.065 0.000 0.992 58 E CA 1.240 57.611 56.400 -0.048 0.000 0.804 58 E CB -0.041 29.623 29.700 -0.060 0.000 0.741 58 E HN 0.474 nan 8.360 nan 0.000 0.458 59 A N -0.085 122.690 122.820 -0.076 0.000 2.276 59 A HA 0.250 4.570 4.320 0.000 0.000 0.212 59 A C 1.455 179.022 177.584 -0.029 0.000 1.230 59 A CA 0.719 52.715 52.037 -0.069 0.000 0.844 59 A CB -0.533 18.421 19.000 -0.077 0.000 0.860 59 A HN 0.380 nan 8.150 nan 0.000 0.486 60 G N -1.219 107.567 108.800 -0.023 0.000 2.258 60 G HA2 -0.235 3.725 3.960 0.000 0.000 0.274 60 G HA3 -0.235 3.725 3.960 0.000 0.000 0.274 60 G C 0.338 175.234 174.900 -0.007 0.000 1.021 60 G CA 0.548 45.641 45.100 -0.011 0.000 0.798 60 G HN 0.977 nan 8.290 nan 0.000 0.507 61 V N 0.775 120.683 119.914 -0.009 0.000 2.852 61 V HA 0.227 4.347 4.120 0.000 0.000 0.359 61 V C 1.135 177.224 176.094 -0.009 0.000 1.244 61 V CA 0.355 62.655 62.300 0.001 0.000 1.371 61 V CB 0.501 32.331 31.823 0.012 0.000 1.491 61 V HN 0.569 nan 8.190 nan 0.000 0.603 62 D N -0.642 119.743 120.400 -0.026 0.000 2.379 62 D HA -0.022 4.618 4.640 0.000 0.000 0.208 62 D C 1.771 178.022 176.300 -0.081 0.000 1.065 62 D CA -0.347 53.619 54.000 -0.057 0.000 0.848 62 D CB 0.374 41.140 40.800 -0.056 0.000 0.949 62 D HN 0.215 nan 8.370 nan 0.000 0.509 63 R N 1.389 121.860 120.500 -0.049 0.000 2.132 63 R HA -0.131 4.209 4.340 0.000 0.000 0.233 63 R C 2.165 178.432 176.300 -0.055 0.000 1.125 63 R CA 1.651 57.726 56.100 -0.041 0.000 0.914 63 R CB -0.245 30.047 30.300 -0.014 0.000 0.845 63 R HN 0.115 nan 8.270 nan 0.000 0.431 64 R N -0.073 120.407 120.500 -0.034 0.000 2.120 64 R HA -0.085 4.256 4.340 0.000 0.000 0.234 64 R C 2.315 178.510 176.300 -0.175 0.000 1.123 64 R CA 1.694 57.787 56.100 -0.011 0.000 0.975 64 R CB -0.233 30.126 30.300 0.098 0.000 0.866 64 R HN 0.335 nan 8.270 nan 0.000 0.446 65 M N -0.449 118.909 119.600 -0.402 0.000 2.156 65 M HA -0.062 4.418 4.480 0.000 0.000 0.264 65 M C 2.062 178.120 176.300 -0.403 0.000 1.067 65 M CA 1.865 56.660 55.300 -0.842 0.000 1.131 65 M CB -0.030 32.100 32.600 -0.782 0.000 1.368 65 M HN 0.202 nan 8.290 nan 0.000 0.416 66 A N 1.185 123.870 122.820 -0.224 0.000 1.978 66 A HA -0.197 4.123 4.320 0.000 0.000 0.220 66 A C 2.055 179.582 177.584 -0.094 0.000 1.170 66 A CA 1.882 53.841 52.037 -0.130 0.000 0.636 66 A CB -0.621 18.328 19.000 -0.085 0.000 0.810 66 A HN 0.684 nan 8.150 nan 0.000 0.448 67 R N -0.721 119.732 120.500 -0.078 0.000 2.066 67 R HA 0.011 4.351 4.340 0.000 0.000 0.224 67 R C 1.128 177.419 176.300 -0.015 0.000 1.122 67 R CA 1.310 57.390 56.100 -0.034 0.000 0.974 67 R CB -0.427 29.868 30.300 -0.008 0.000 0.871 67 R HN 0.333 nan 8.270 nan 0.000 0.435 68 D N 0.351 120.743 120.400 -0.012 0.000 2.301 68 D HA 0.049 4.689 4.640 0.000 0.000 0.206 68 D C 0.933 177.292 176.300 0.099 0.000 0.979 68 D CA 0.659 54.701 54.000 0.071 0.000 0.874 68 D CB -0.332 40.582 40.800 0.191 0.000 0.968 68 D HN 0.225 nan 8.370 nan 0.000 0.510 69 G N 0.747 109.516 108.800 -0.051 0.000 2.554 69 G HA2 0.295 4.255 3.960 0.000 0.000 0.238 69 G HA3 0.295 4.255 3.960 0.000 0.000 0.238 69 G C -0.379 174.541 174.900 0.034 0.000 1.259 69 G CA -0.279 44.831 45.100 0.017 0.000 0.843 69 G HN -0.007 nan 8.290 nan 0.000 0.582 70 L N 1.967 123.223 121.223 0.055 0.000 2.265 70 L HA 0.283 4.623 4.340 0.000 0.000 0.289 70 L C 0.359 177.261 176.870 0.054 0.000 1.033 70 L CA -0.909 53.968 54.840 0.061 0.000 0.814 70 L CB 1.255 43.371 42.059 0.095 0.000 1.203 70 L HN 0.187 nan 8.230 nan 0.000 0.423 71 V N 4.806 124.776 119.914 0.095 0.000 2.470 71 V HA 0.171 4.291 4.120 0.000 0.000 0.276 71 V C 0.340 176.584 176.094 0.251 0.000 1.040 71 V CA -0.323 62.043 62.300 0.110 0.000 1.008 71 V CB 0.120 31.981 31.823 0.063 0.000 0.990 71 V HN 0.602 nan 8.190 nan 0.000 0.477 72 H N 3.901 123.009 119.070 0.063 0.000 2.457 72 H HA 0.355 4.911 4.556 0.000 0.000 0.335 72 H C 0.211 175.579 175.328 0.068 0.000 1.115 72 H CA -0.661 55.428 56.048 0.068 0.000 1.219 72 H CB 2.181 32.004 29.762 0.103 0.000 1.471 72 H HN 0.671 nan 8.280 nan 0.000 0.491 73 E N 1.978 122.246 120.200 0.113 0.000 2.473 73 E HA 0.165 4.515 4.350 0.000 0.000 0.204 73 E C 0.630 177.261 176.600 0.052 0.000 0.994 73 E CA -0.233 56.210 56.400 0.072 0.000 0.945 73 E CB 1.318 31.039 29.700 0.034 0.000 0.990 73 E HN 0.689 nan 8.360 nan 0.000 0.493 74 G N 0.769 109.593 108.800 0.041 0.000 2.708 74 G HA2 0.544 4.504 3.960 0.000 0.000 0.289 74 G HA3 0.544 4.504 3.960 0.000 0.000 0.289 74 G C -1.143 173.770 174.900 0.021 0.000 1.416 74 G CA -0.475 44.636 45.100 0.018 0.000 0.829 74 G HN 0.047 nan 8.290 nan 0.000 0.480 75 V N -2.614 117.295 119.914 -0.008 0.000 3.147 75 V HA 0.874 4.994 4.120 0.000 0.000 0.306 75 V C -0.944 175.183 176.094 0.054 0.000 1.209 75 V CA -1.061 61.261 62.300 0.037 0.000 1.023 75 V CB 1.770 33.603 31.823 0.018 0.000 1.059 75 V HN 0.980 nan 8.190 nan 0.000 0.435 76 E N 2.075 122.344 120.200 0.115 0.000 2.195 76 E HA 0.641 4.991 4.350 0.000 0.000 0.271 76 E C -1.374 175.324 176.600 0.162 0.000 0.923 76 E CA -0.929 55.536 56.400 0.109 0.000 0.790 76 E CB 1.810 31.562 29.700 0.086 0.000 1.155 76 E HN 0.732 nan 8.360 nan 0.000 0.402 77 I N 2.975 123.634 120.570 0.149 0.000 2.354 77 I HA 0.400 4.570 4.170 0.000 0.000 0.292 77 I C -0.199 176.052 176.117 0.222 0.000 0.989 77 I CA -0.648 60.763 61.300 0.184 0.000 1.188 77 I CB 0.967 39.043 38.000 0.127 0.000 1.342 77 I HN 0.551 nan 8.210 nan 0.000 0.457 78 A N 7.878 130.816 122.820 0.197 0.000 2.276 78 A HA 0.815 5.135 4.320 0.000 0.000 0.316 78 A C -0.866 176.861 177.584 0.239 0.000 1.229 78 A CA -0.312 51.824 52.037 0.166 0.000 0.851 78 A CB 0.432 19.477 19.000 0.076 0.000 1.165 78 A HN 0.576 nan 8.150 nan 0.000 0.513 79 F N -0.095 119.858 119.950 0.005 0.000 2.608 79 F HA 0.657 5.184 4.527 0.000 0.000 0.309 79 F C 0.314 176.099 175.800 -0.024 0.000 1.103 79 F CA -0.838 57.154 58.000 -0.013 0.000 0.954 79 F CB 1.179 40.175 39.000 -0.007 0.000 1.267 79 F HN 1.564 nan 8.300 nan 0.000 0.444 80 A N 2.134 124.871 122.820 -0.138 0.000 2.511 80 A HA 0.239 4.559 4.320 0.000 0.000 0.297 80 A C 1.916 179.345 177.584 -0.258 0.000 1.476 80 A CA 1.791 53.703 52.037 -0.208 0.000 0.757 80 A CB -2.114 16.778 19.000 -0.180 0.000 1.072 80 A HN 3.070 nan 8.150 nan 0.000 0.413 81 G N -2.041 106.644 108.800 -0.191 0.000 2.458 81 G HA2 -0.346 3.614 3.960 0.000 0.000 0.237 81 G HA3 -0.346 3.614 3.960 0.000 0.000 0.237 81 G C 0.344 175.132 174.900 -0.186 0.000 1.113 81 G CA 1.040 46.047 45.100 -0.155 0.000 0.655 81 G HN 1.400 nan 8.290 nan 0.000 0.513 82 Q N -0.076 119.530 119.800 -0.324 0.000 2.471 82 Q HA 0.620 4.961 4.340 0.000 0.000 0.223 82 Q C 0.480 176.359 176.000 -0.200 0.000 1.045 82 Q CA 0.036 55.646 55.803 -0.321 0.000 0.956 82 Q CB 0.670 29.049 28.738 -0.598 0.000 1.249 82 Q HN 0.404 nan 8.270 nan 0.000 0.549 83 R N 0.638 121.085 120.500 -0.088 0.000 2.810 83 R HA 0.206 4.546 4.340 0.000 0.000 0.280 83 R C -1.361 174.968 176.300 0.049 0.000 1.517 83 R CA -0.284 55.819 56.100 0.005 0.000 1.063 83 R CB 0.734 31.029 30.300 -0.008 0.000 1.275 83 R HN 0.494 nan 8.270 nan 0.000 0.464 84 R N 2.909 123.479 120.500 0.116 0.000 2.338 84 R HA 0.318 4.658 4.340 0.000 0.000 0.317 84 R C -0.402 175.952 176.300 0.090 0.000 0.968 84 R CA -0.807 55.363 56.100 0.116 0.000 0.849 84 R CB 2.131 32.550 30.300 0.198 0.000 1.128 84 R HN 0.386 nan 8.270 nan 0.000 0.448 85 R N 3.678 124.214 120.500 0.059 0.000 2.254 85 R HA 0.285 4.625 4.340 0.000 0.000 0.318 85 R C -0.309 176.009 176.300 0.030 0.000 1.031 85 R CA -0.454 55.670 56.100 0.041 0.000 0.905 85 R CB 0.581 30.898 30.300 0.029 0.000 1.050 85 R HN 0.531 nan 8.270 nan 0.000 0.456 86 I N 4.237 124.816 120.570 0.015 0.000 2.294 86 I HA 0.013 4.183 4.170 0.000 0.000 0.295 86 I C 0.125 176.239 176.117 -0.005 0.000 1.098 86 I CA -0.105 61.195 61.300 -0.000 0.000 1.277 86 I CB 0.776 38.759 38.000 -0.029 0.000 1.434 86 I HN 0.430 nan 8.210 nan 0.000 0.498 87 D N 7.111 127.514 120.400 0.005 0.000 2.348 87 D HA 0.082 4.722 4.640 0.000 0.000 0.259 87 D C 1.049 177.356 176.300 0.012 0.000 1.296 87 D CA 0.171 54.177 54.000 0.009 0.000 0.931 87 D CB 0.930 41.736 40.800 0.010 0.000 1.067 87 D HN 0.459 nan 8.370 nan 0.000 0.503 88 L N 3.466 124.701 121.223 0.019 0.000 2.141 88 L HA -0.107 4.233 4.340 0.000 0.000 0.209 88 L C 2.538 179.433 176.870 0.042 0.000 1.094 88 L CA 0.601 55.465 54.840 0.039 0.000 0.763 88 L CB -0.245 41.858 42.059 0.074 0.000 0.908 88 L HN 0.286 nan 8.230 nan 0.000 0.437 89 K N 1.117 121.540 120.400 0.038 0.000 2.002 89 K HA -0.194 4.126 4.320 0.000 0.000 0.209 89 K C 2.322 178.934 176.600 0.021 0.000 1.048 89 K CA 2.093 58.398 56.287 0.031 0.000 0.930 89 K CB -0.018 32.498 32.500 0.026 0.000 0.714 89 K HN 0.405 nan 8.250 nan 0.000 0.438 90 R N -0.133 120.376 120.500 0.016 0.000 2.173 90 R HA 0.069 4.409 4.340 0.000 0.000 0.208 90 R C 1.847 178.151 176.300 0.008 0.000 1.035 90 R CA 0.395 56.501 56.100 0.010 0.000 1.004 90 R CB -0.334 29.970 30.300 0.007 0.000 0.917 90 R HN -0.029 nan 8.270 nan 0.000 0.462 91 L N 1.981 123.209 121.223 0.008 0.000 2.551 91 L HA 0.069 4.409 4.340 0.000 0.000 0.228 91 L C 1.288 178.161 176.870 0.005 0.000 1.153 91 L CA 1.538 56.380 54.840 0.004 0.000 0.851 91 L CB -0.326 41.735 42.059 0.003 0.000 0.959 91 L HN 0.550 nan 8.230 nan 0.000 0.451 92 S N -2.750 112.956 115.700 0.010 0.000 2.733 92 S HA 0.343 4.813 4.470 0.000 0.000 0.247 92 S C 1.091 175.696 174.600 0.008 0.000 1.043 92 S CA 0.235 58.440 58.200 0.008 0.000 1.066 92 S CB 0.728 63.939 63.200 0.017 0.000 1.045 92 S HN 0.377 nan 8.310 nan 0.000 0.586 93 G N 0.513 109.318 108.800 0.008 0.000 2.341 93 G HA2 0.291 4.251 3.960 0.000 0.000 0.278 93 G HA3 0.291 4.251 3.960 0.000 0.000 0.278 93 G C 1.042 175.947 174.900 0.008 0.000 1.111 93 G CA 0.259 45.362 45.100 0.006 0.000 0.982 93 G HN 1.851 nan 8.290 nan 0.000 0.502 94 G N -1.280 107.527 108.800 0.012 0.000 2.194 94 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 94 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 94 G C 0.537 175.449 174.900 0.020 0.000 0.987 94 G CA 0.790 45.898 45.100 0.013 0.000 0.635 94 G HN 0.961 nan 8.290 nan 0.000 0.520 95 K N 1.533 121.948 120.400 0.024 0.000 2.237 95 K HA 0.542 4.862 4.320 0.000 0.000 0.270 95 K C 0.568 177.202 176.600 0.057 0.000 1.015 95 K CA 0.712 57.020 56.287 0.035 0.000 0.949 95 K CB 1.274 33.792 32.500 0.031 0.000 0.976 95 K HN 0.555 nan 8.250 nan 0.000 0.472 96 T N -2.656 111.938 114.554 0.067 0.000 2.887 96 T HA 0.585 4.935 4.350 0.000 0.000 0.292 96 T C -0.176 174.595 174.700 0.118 0.000 1.087 96 T CA -0.956 61.201 62.100 0.095 0.000 1.009 96 T CB 1.373 70.287 68.868 0.077 0.000 1.203 96 T HN 0.333 nan 8.240 nan 0.000 0.518 97 V N -1.258 118.755 119.914 0.165 0.000 2.769 97 V HA 0.842 4.962 4.120 0.000 0.000 0.312 97 V C -0.338 175.814 176.094 0.097 0.000 1.058 97 V CA -0.809 61.581 62.300 0.151 0.000 0.952 97 V CB 1.537 33.503 31.823 0.238 0.000 1.019 97 V HN 1.064 nan 8.190 nan 0.000 0.445 98 T N 2.942 117.528 114.554 0.054 0.000 2.753 98 T HA 0.456 4.806 4.350 0.000 0.000 0.297 98 T C -0.112 174.585 174.700 -0.005 0.000 0.981 98 T CA -0.256 61.854 62.100 0.016 0.000 0.956 98 T CB 0.960 69.840 68.868 0.019 0.000 0.936 98 T HN 0.664 nan 8.240 nan 0.000 0.463 99 V N 5.412 125.259 119.914 -0.112 0.000 2.397 99 V HA 0.247 4.367 4.120 0.000 0.000 0.262 99 V C -0.716 175.436 176.094 0.097 0.000 1.047 99 V CA -0.203 62.048 62.300 -0.083 0.000 1.003 99 V CB -0.840 30.800 31.823 -0.305 0.000 1.037 99 V HN 0.786 nan 8.190 nan 0.000 0.480 100 Y N 3.764 124.045 120.300 -0.032 0.000 2.362 100 Y HA 0.614 5.164 4.550 0.000 0.000 0.326 100 Y C 0.497 176.399 175.900 0.004 0.000 1.083 100 Y CA -0.872 57.222 58.100 -0.011 0.000 1.073 100 Y CB 1.547 40.004 38.460 -0.005 0.000 1.211 100 Y HN 0.662 nan 8.280 nan 0.000 0.433 101 G N 3.840 112.447 108.800 -0.322 0.000 2.491 101 G HA2 0.040 4.000 3.960 0.000 0.000 0.238 101 G HA3 0.040 4.000 3.960 0.000 0.000 0.238 101 G C 0.535 175.306 174.900 -0.215 0.000 1.277 101 G CA -0.136 44.833 45.100 -0.217 0.000 0.851 101 G HN 0.895 nan 8.290 nan 0.000 0.573 102 Q N 0.603 120.354 119.800 -0.081 0.000 2.170 102 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 102 Q C 2.399 178.367 176.000 -0.054 0.000 0.976 102 Q CA 1.833 57.614 55.803 -0.037 0.000 0.858 102 Q CB -0.125 28.619 28.738 0.009 0.000 0.907 102 Q HN 0.673 nan 8.270 nan 0.000 0.433 103 T N 1.002 115.508 114.554 -0.079 0.000 2.833 103 T HA -0.132 4.218 4.350 0.000 0.000 0.269 103 T C 1.302 175.951 174.700 -0.086 0.000 1.054 103 T CA 1.316 63.376 62.100 -0.067 0.000 1.135 103 T CB -0.056 68.767 68.868 -0.074 0.000 0.869 103 T HN 0.332 nan 8.240 nan 0.000 0.466 104 E N 0.762 120.853 120.200 -0.182 0.000 2.051 104 E HA 0.016 4.366 4.350 0.000 0.000 0.189 104 E C 2.625 179.173 176.600 -0.086 0.000 0.979 104 E CA 0.489 56.749 56.400 -0.233 0.000 0.803 104 E CB -0.829 28.486 29.700 -0.642 0.000 0.761 104 E HN 0.301 nan 8.360 nan 0.000 0.451 105 V N 1.843 121.718 119.914 -0.065 0.000 2.278 105 V HA -0.287 3.833 4.120 0.000 0.000 0.251 105 V C 2.357 178.494 176.094 0.072 0.000 1.062 105 V CA 2.398 64.762 62.300 0.107 0.000 1.038 105 V CB -1.034 30.849 31.823 0.100 0.000 0.646 105 V HN 0.295 nan 8.190 nan 0.000 0.447 106 T N -0.677 113.897 114.554 0.034 0.000 2.867 106 T HA -0.181 4.169 4.350 0.000 0.000 0.268 106 T C 2.019 176.744 174.700 0.042 0.000 1.057 106 T CA 1.481 63.606 62.100 0.042 0.000 1.136 106 T CB -0.241 68.648 68.868 0.036 0.000 0.874 106 T HN 0.427 nan 8.240 nan 0.000 0.466 107 R N 1.086 121.602 120.500 0.027 0.000 2.075 107 R HA -0.126 4.214 4.340 0.000 0.000 0.232 107 R C 1.647 177.973 176.300 0.043 0.000 1.126 107 R CA 1.701 57.816 56.100 0.025 0.000 0.963 107 R CB -0.271 30.032 30.300 0.006 0.000 0.858 107 R HN 0.253 nan 8.270 nan 0.000 0.435 108 D N 0.814 121.254 120.400 0.066 0.000 2.117 108 D HA -0.161 4.480 4.640 0.000 0.000 0.197 108 D C 2.040 178.372 176.300 0.053 0.000 0.987 108 D CA 1.190 55.234 54.000 0.073 0.000 0.829 108 D CB -0.206 40.663 40.800 0.114 0.000 0.961 108 D HN 0.275 nan 8.370 nan 0.000 0.460 109 L N -0.197 121.058 121.223 0.053 0.000 2.072 109 L HA -0.060 4.281 4.340 0.000 0.000 0.205 109 L C 2.606 179.502 176.870 0.044 0.000 1.079 109 L CA 0.720 55.586 54.840 0.042 0.000 0.752 109 L CB -0.340 41.745 42.059 0.042 0.000 0.906 109 L HN -0.028 nan 8.230 nan 0.000 0.436 110 M N -0.560 119.075 119.600 0.057 0.000 2.108 110 M HA -0.245 4.235 4.480 0.000 0.000 0.261 110 M C 2.205 178.534 176.300 0.049 0.000 1.066 110 M CA 1.796 57.139 55.300 0.071 0.000 1.107 110 M CB -0.425 32.218 32.600 0.071 0.000 1.356 110 M HN 0.231 nan 8.290 nan 0.000 0.406 111 E N 0.238 120.459 120.200 0.036 0.000 2.031 111 E HA -0.171 4.179 4.350 0.000 0.000 0.193 111 E C 2.139 178.752 176.600 0.021 0.000 0.994 111 E CA 1.243 57.658 56.400 0.026 0.000 0.800 111 E CB -0.188 29.527 29.700 0.025 0.000 0.752 111 E HN 0.513 nan 8.360 nan 0.000 0.447 112 A N 1.643 124.476 122.820 0.021 0.000 1.903 112 A HA -0.287 4.033 4.320 0.000 0.000 0.219 112 A C 2.115 179.697 177.584 -0.003 0.000 1.191 112 A CA 1.987 54.032 52.037 0.014 0.000 0.638 112 A CB -0.593 18.417 19.000 0.017 0.000 0.823 112 A HN 0.118 nan 8.150 nan 0.000 0.451 113 R N -0.803 119.693 120.500 -0.007 0.000 2.075 113 R HA -0.122 4.218 4.340 0.000 0.000 0.232 113 R C 2.257 178.529 176.300 -0.047 0.000 1.126 113 R CA 1.384 57.459 56.100 -0.042 0.000 0.963 113 R CB -0.297 29.989 30.300 -0.023 0.000 0.858 113 R HN 0.621 nan 8.270 nan 0.000 0.435 114 E N 0.236 120.433 120.200 -0.005 0.000 2.070 114 E HA -0.231 4.119 4.350 0.000 0.000 0.197 114 E C 1.752 178.345 176.600 -0.012 0.000 1.004 114 E CA 1.583 57.984 56.400 0.003 0.000 0.805 114 E CB -0.126 29.588 29.700 0.023 0.000 0.744 114 E HN 0.475 nan 8.360 nan 0.000 0.451 115 A N 0.761 123.576 122.820 -0.008 0.000 1.933 115 A HA -0.211 4.109 4.320 0.000 0.000 0.218 115 A C 2.582 180.158 177.584 -0.014 0.000 1.175 115 A CA 1.724 53.759 52.037 -0.004 0.000 0.628 115 A CB -1.004 18.000 19.000 0.007 0.000 0.814 115 A HN 0.618 nan 8.150 nan 0.000 0.444 116 C N -2.396 116.877 119.300 -0.045 0.000 2.481 116 C HA 0.467 4.928 4.460 0.000 0.000 0.275 116 C C 1.967 176.884 174.990 -0.123 0.000 1.419 116 C CA 0.265 59.243 59.018 -0.067 0.000 1.773 116 C CB -1.030 26.627 27.740 -0.137 0.000 1.862 116 C HN 1.767 nan 8.230 nan 0.000 0.530 117 G N 0.529 109.261 108.800 -0.115 0.000 2.136 117 G HA2 0.106 4.066 3.960 0.000 0.000 0.242 117 G HA3 0.106 4.066 3.960 0.000 0.000 0.242 117 G C 0.229 175.053 174.900 -0.127 0.000 0.989 117 G CA 0.366 45.415 45.100 -0.085 0.000 0.682 117 G HN 1.560 nan 8.290 nan 0.000 0.522 118 A N 0.242 122.914 122.820 -0.245 0.000 2.445 118 A HA 0.635 4.955 4.320 0.000 0.000 0.242 118 A C 0.995 178.516 177.584 -0.104 0.000 1.075 118 A CA 0.983 52.890 52.037 -0.215 0.000 0.777 118 A CB 0.238 19.047 19.000 -0.318 0.000 1.013 118 A HN 0.982 nan 8.150 nan 0.000 0.493 119 T N 2.707 117.221 114.554 -0.066 0.000 2.867 119 T HA 0.364 4.714 4.350 0.000 0.000 0.297 119 T C 0.148 174.796 174.700 -0.086 0.000 0.989 119 T CA 0.648 62.716 62.100 -0.053 0.000 1.159 119 T CB -0.102 68.745 68.868 -0.035 0.000 0.928 119 T HN 0.622 nan 8.240 nan 0.000 0.538 120 T N 3.006 117.506 114.554 -0.089 0.000 2.840 120 T HA 0.406 4.756 4.350 0.000 0.000 0.287 120 T C -0.179 174.407 174.700 -0.191 0.000 0.991 120 T CA -0.661 61.325 62.100 -0.191 0.000 0.964 120 T CB 1.248 69.975 68.868 -0.234 0.000 0.954 120 T HN 0.350 nan 8.240 nan 0.000 0.438 121 V N 4.710 124.477 119.914 -0.246 0.000 2.288 121 V HA 0.315 4.436 4.120 0.000 0.000 0.266 121 V C -0.454 175.514 176.094 -0.209 0.000 1.048 121 V CA -0.906 61.306 62.300 -0.148 0.000 0.842 121 V CB -0.904 30.854 31.823 -0.108 0.000 1.064 121 V HN 0.767 nan 8.190 nan 0.000 0.472 122 Y N 2.030 122.324 120.300 -0.011 0.000 2.296 122 Y HA 0.154 4.704 4.550 0.000 0.000 0.343 122 Y C 1.465 177.373 175.900 0.013 0.000 1.292 122 Y CA -0.038 58.058 58.100 -0.006 0.000 1.490 122 Y CB 0.213 38.676 38.460 0.005 0.000 1.359 122 Y HN 0.594 nan 8.280 nan 0.000 0.599 123 Q N -0.953 118.957 119.800 0.183 0.000 2.435 123 Q HA -0.243 4.098 4.340 0.000 0.000 0.286 123 Q C -0.708 175.354 176.000 0.104 0.000 1.229 123 Q CA 0.307 56.177 55.803 0.111 0.000 0.884 123 Q CB -1.276 27.525 28.738 0.105 0.000 1.245 123 Q HN 0.606 nan 8.270 nan 0.000 0.488 124 A N 0.237 123.107 122.820 0.083 0.000 2.343 124 A HA 0.646 4.966 4.320 0.000 0.000 0.305 124 A C 0.442 178.100 177.584 0.123 0.000 1.308 124 A CA 0.396 52.515 52.037 0.138 0.000 0.949 124 A CB 0.457 19.450 19.000 -0.013 0.000 1.148 124 A HN 0.472 nan 8.150 nan 0.000 0.545 125 A N 2.587 125.495 122.820 0.146 0.000 2.302 125 A HA 0.589 4.910 4.320 0.000 0.000 0.285 125 A C 0.496 178.142 177.584 0.102 0.000 1.105 125 A CA -0.390 51.701 52.037 0.091 0.000 0.816 125 A CB -0.192 18.846 19.000 0.063 0.000 1.067 125 A HN 1.015 nan 8.150 nan 0.000 0.489 126 E N -0.257 119.978 120.200 0.057 0.000 2.160 126 E HA -0.139 4.211 4.350 0.000 0.000 0.180 126 E C -0.343 176.304 176.600 0.078 0.000 1.452 126 E CA 0.657 57.085 56.400 0.047 0.000 0.683 126 E CB -1.460 28.263 29.700 0.038 0.000 1.072 126 E HN 0.450 nan 8.360 nan 0.000 0.332 127 V N 2.048 122.005 119.914 0.071 0.000 2.493 127 V HA -0.039 4.081 4.120 0.000 0.000 0.292 127 V C 0.816 176.923 176.094 0.022 0.000 1.016 127 V CA 0.614 62.962 62.300 0.080 0.000 1.097 127 V CB 0.402 32.236 31.823 0.019 0.000 0.947 127 V HN 0.263 nan 8.190 nan 0.000 0.479 128 R N 4.588 125.107 120.500 0.032 0.000 2.637 128 R HA 0.598 4.938 4.340 0.000 0.000 0.291 128 R C -1.180 174.988 176.300 -0.220 0.000 0.963 128 R CA -1.037 54.991 56.100 -0.121 0.000 0.901 128 R CB 1.765 31.964 30.300 -0.167 0.000 1.160 128 R HN 0.415 nan 8.270 nan 0.000 0.457 129 L N 3.793 124.802 121.223 -0.356 0.000 2.282 129 L HA 0.395 4.735 4.340 0.000 0.000 0.288 129 L C 0.006 176.537 176.870 -0.565 0.000 1.033 129 L CA -0.009 54.636 54.840 -0.324 0.000 0.807 129 L CB 0.764 42.717 42.059 -0.177 0.000 1.209 129 L HN 0.394 nan 8.230 nan 0.000 0.423 130 H N 2.934 121.783 119.070 -0.367 0.000 2.747 130 H HA 0.289 4.846 4.556 0.000 0.000 0.371 130 H C -0.551 174.525 175.328 -0.420 0.000 1.161 130 H CA -0.624 55.115 56.048 -0.515 0.000 1.167 130 H CB 2.220 31.336 29.762 -1.078 0.000 1.732 130 H HN 0.596 nan 8.280 nan 0.000 0.544 131 D N 1.492 121.832 120.400 -0.099 0.000 2.870 131 D HA -0.172 4.468 4.640 0.000 0.000 0.228 131 D C 1.391 177.672 176.300 -0.032 0.000 1.147 131 D CA 0.325 54.312 54.000 -0.021 0.000 0.757 131 D CB -0.604 40.245 40.800 0.080 0.000 1.091 131 D HN 0.516 nan 8.370 nan 0.000 0.429 132 L N -0.226 120.962 121.223 -0.059 0.000 2.079 132 L HA -0.210 4.130 4.340 0.000 0.000 0.210 132 L C 2.444 179.211 176.870 -0.172 0.000 1.081 132 L CA 1.503 56.284 54.840 -0.098 0.000 0.752 132 L CB -0.308 41.712 42.059 -0.064 0.000 0.896 132 L HN 0.161 nan 8.230 nan 0.000 0.433 133 Q N -0.517 119.186 119.800 -0.161 0.000 2.360 133 Q HA 0.108 4.448 4.340 0.000 0.000 0.202 133 Q C 1.079 177.028 176.000 -0.086 0.000 0.915 133 Q CA -0.040 55.663 55.803 -0.168 0.000 0.943 133 Q CB 0.403 29.052 28.738 -0.149 0.000 1.064 133 Q HN 0.474 nan 8.270 nan 0.000 0.511 134 G N 0.229 108.997 108.800 -0.052 0.000 2.621 134 G HA2 -0.015 3.945 3.960 0.000 0.000 0.271 134 G HA3 -0.015 3.945 3.960 0.000 0.000 0.271 134 G C 0.059 174.934 174.900 -0.042 0.000 1.236 134 G CA -0.398 44.686 45.100 -0.028 0.000 0.958 134 G HN 0.157 nan 8.290 nan 0.000 0.512 135 E N -0.955 119.224 120.200 -0.035 0.000 2.481 135 E HA 0.028 4.378 4.350 0.000 0.000 0.195 135 E C 0.771 177.336 176.600 -0.058 0.000 1.047 135 E CA 0.301 56.667 56.400 -0.057 0.000 0.867 135 E CB 0.251 29.924 29.700 -0.046 0.000 0.858 135 E HN 0.226 nan 8.360 nan 0.000 0.513 136 R N 1.312 121.804 120.500 -0.014 0.000 2.734 136 R HA 0.176 4.516 4.340 0.000 0.000 0.268 136 R C -2.676 173.688 176.300 0.108 0.000 1.785 136 R CA -1.561 54.549 56.100 0.018 0.000 1.461 136 R CB 1.244 31.554 30.300 0.017 0.000 1.308 136 R HN -0.016 nan 8.270 nan 0.000 0.586 137 P HA 0.104 nan 4.420 nan 0.000 0.274 137 P C -1.446 176.011 177.300 0.262 0.000 1.246 137 P CA 0.029 63.207 63.100 0.131 0.000 0.795 137 P CB 0.706 32.423 31.700 0.028 0.000 1.006 138 Y N -2.148 118.195 120.300 0.070 0.000 2.558 138 Y HA 0.556 5.106 4.550 0.000 0.000 0.333 138 Y C -1.662 174.341 175.900 0.171 0.000 1.125 138 Y CA -1.436 56.724 58.100 0.101 0.000 1.039 138 Y CB 0.567 39.071 38.460 0.074 0.000 1.331 138 Y HN 0.072 nan 8.280 nan 0.000 0.456 139 V N 2.903 123.008 119.914 0.319 0.000 2.370 139 V HA 0.573 4.693 4.120 0.000 0.000 0.279 139 V C 0.081 176.447 176.094 0.453 0.000 1.029 139 V CA -0.219 62.250 62.300 0.281 0.000 0.870 139 V CB 1.132 33.053 31.823 0.163 0.000 0.984 139 V HN 0.965 nan 8.190 nan 0.000 0.451 140 T N 2.393 117.218 114.554 0.452 0.000 2.928 140 T HA 0.890 5.240 4.350 0.000 0.000 0.284 140 T C -0.669 174.277 174.700 0.410 0.000 1.008 140 T CA -0.484 61.844 62.100 0.379 0.000 1.057 140 T CB 1.670 70.732 68.868 0.323 0.000 1.018 140 T HN 0.786 nan 8.240 nan 0.000 0.493 141 F N -1.836 118.165 119.950 0.085 0.000 2.773 141 F HA 0.729 5.256 4.527 0.000 0.000 0.314 141 F C -1.535 174.288 175.800 0.038 0.000 1.160 141 F CA -1.413 56.616 58.000 0.049 0.000 0.920 141 F CB 1.043 40.061 39.000 0.031 0.000 1.323 141 F HN 0.587 nan 8.300 nan 0.000 0.457 142 E N 1.200 121.437 120.200 0.060 0.000 2.165 142 E HA 0.458 4.808 4.350 0.000 0.000 0.266 142 E C -1.264 175.374 176.600 0.063 0.000 0.889 142 E CA -0.972 55.403 56.400 -0.042 0.000 0.756 142 E CB 2.485 32.188 29.700 0.005 0.000 1.131 142 E HN 0.578 nan 8.360 nan 0.000 0.411 143 R N 2.899 123.391 120.500 -0.013 0.000 2.387 143 R HA 0.091 4.431 4.340 0.000 0.000 0.314 143 R C -0.940 175.375 176.300 0.025 0.000 0.958 143 R CA -0.523 55.624 56.100 0.077 0.000 0.846 143 R CB 0.534 30.904 30.300 0.116 0.000 1.147 143 R HN 0.607 nan 8.270 nan 0.000 0.447 144 D N 3.304 123.728 120.400 0.041 0.000 2.829 144 D HA -0.220 4.420 4.640 0.000 0.000 0.219 144 D C 0.752 177.056 176.300 0.007 0.000 1.239 144 D CA 1.466 55.481 54.000 0.025 0.000 0.685 144 D CB -1.378 39.438 40.800 0.028 0.000 0.950 144 D HN 0.950 nan 8.370 nan 0.000 0.398 145 G N 0.094 108.896 108.800 0.003 0.000 2.347 145 G HA2 -0.369 3.591 3.960 0.000 0.000 0.247 145 G HA3 -0.369 3.591 3.960 0.000 0.000 0.247 145 G C 0.054 174.938 174.900 -0.026 0.000 1.037 145 G CA 0.460 45.556 45.100 -0.007 0.000 0.622 145 G HN 1.051 nan 8.290 nan 0.000 0.521 146 E N 0.626 120.801 120.200 -0.042 0.000 2.167 146 E HA 0.633 4.983 4.350 0.000 0.000 0.284 146 E C 0.065 176.583 176.600 -0.136 0.000 1.016 146 E CA -1.068 55.288 56.400 -0.073 0.000 0.817 146 E CB 1.197 30.855 29.700 -0.070 0.000 1.080 146 E HN 0.200 nan 8.360 nan 0.000 0.397 147 R N 4.373 124.799 120.500 -0.123 0.000 2.345 147 R HA 0.194 4.534 4.340 0.000 0.000 0.331 147 R C -1.050 175.112 176.300 -0.229 0.000 1.067 147 R CA 0.054 56.058 56.100 -0.159 0.000 0.962 147 R CB -0.319 29.933 30.300 -0.080 0.000 0.987 147 R HN 0.621 nan 8.270 nan 0.000 0.451 148 L N 3.983 124.943 121.223 -0.437 0.000 2.334 148 L HA 0.595 4.935 4.340 0.000 0.000 0.273 148 L C 0.344 177.032 176.870 -0.304 0.000 1.013 148 L CA -1.103 53.476 54.840 -0.436 0.000 0.816 148 L CB 1.923 43.620 42.059 -0.603 0.000 1.278 148 L HN 0.452 nan 8.230 nan 0.000 0.431 149 R N 2.135 122.574 120.500 -0.102 0.000 2.294 149 R HA 0.548 4.888 4.340 0.000 0.000 0.319 149 R C -1.433 174.946 176.300 0.131 0.000 0.984 149 R CA -0.746 55.379 56.100 0.041 0.000 0.861 149 R CB 1.324 31.598 30.300 -0.045 0.000 1.104 149 R HN 0.446 nan 8.270 nan 0.000 0.451 150 L N 4.882 126.265 121.223 0.268 0.000 2.316 150 L HA 0.390 4.730 4.340 0.000 0.000 0.280 150 L C -1.143 175.846 176.870 0.198 0.000 1.006 150 L CA -0.216 54.767 54.840 0.240 0.000 0.836 150 L CB 1.532 43.770 42.059 0.298 0.000 1.221 150 L HN 0.619 nan 8.230 nan 0.000 0.418 151 D N 4.665 125.137 120.400 0.121 0.000 2.210 151 D HA 0.505 5.145 4.640 0.000 0.000 0.249 151 D C -0.381 175.978 176.300 0.099 0.000 1.078 151 D CA 0.004 54.069 54.000 0.108 0.000 0.875 151 D CB 1.619 42.440 40.800 0.035 0.000 1.175 151 D HN 0.760 nan 8.370 nan 0.000 0.440 152 C N -0.208 119.154 119.300 0.104 0.000 3.308 152 C HA 0.466 4.927 4.460 0.000 0.000 0.360 152 C C 0.894 175.913 174.990 0.048 0.000 1.695 152 C CA -0.652 58.418 59.018 0.088 0.000 1.366 152 C CB 1.415 29.219 27.740 0.107 0.000 2.121 152 C HN 0.509 nan 8.230 nan 0.000 0.442 153 D N -0.953 119.471 120.400 0.041 0.000 2.323 153 D HA 0.206 4.846 4.640 0.000 0.000 0.218 153 D C -0.576 175.522 176.300 -0.337 0.000 0.973 153 D CA 1.596 55.503 54.000 -0.154 0.000 0.890 153 D CB 0.162 40.898 40.800 -0.107 0.000 1.011 153 D HN 0.660 nan 8.370 nan 0.000 0.499 154 Y N -0.557 119.831 120.300 0.147 0.000 2.544 154 Y HA 0.456 5.006 4.550 0.000 0.000 0.342 154 Y C -0.453 175.529 175.900 0.137 0.000 1.062 154 Y CA -0.873 57.326 58.100 0.165 0.000 1.023 154 Y CB 1.892 40.503 38.460 0.252 0.000 1.308 154 Y HN -0.329 nan 8.280 nan 0.000 0.457 155 I N 2.355 123.091 120.570 0.276 0.000 2.433 155 I HA 0.729 4.900 4.170 0.000 0.000 0.292 155 I C -0.512 175.707 176.117 0.169 0.000 1.001 155 I CA -1.032 60.364 61.300 0.160 0.000 1.119 155 I CB 1.821 39.862 38.000 0.068 0.000 1.289 155 I HN 0.723 nan 8.210 nan 0.000 0.438 156 A N 4.430 127.326 122.820 0.126 0.000 2.258 156 A HA 0.688 5.008 4.320 0.000 0.000 0.316 156 A C 0.284 177.901 177.584 0.055 0.000 1.279 156 A CA -0.538 51.564 52.037 0.108 0.000 0.876 156 A CB 0.726 19.777 19.000 0.084 0.000 1.170 156 A HN 0.879 nan 8.150 nan 0.000 0.520 157 G N 0.938 109.770 108.800 0.052 0.000 2.530 157 G HA2 0.414 4.374 3.960 0.000 0.000 0.313 157 G HA3 0.414 4.374 3.960 0.000 0.000 0.313 157 G C 0.036 174.946 174.900 0.018 0.000 0.971 157 G CA -0.165 44.946 45.100 0.019 0.000 1.237 157 G HN 0.762 nan 8.290 nan 0.000 0.446 158 C N 2.890 122.192 119.300 0.004 0.000 2.513 158 C HA 0.224 4.684 4.460 0.000 0.000 0.281 158 C C 0.745 175.728 174.990 -0.011 0.000 1.501 158 C CA -1.034 57.984 59.018 0.001 0.000 1.749 158 C CB -0.670 27.075 27.740 0.009 0.000 2.955 158 C HN 0.800 nan 8.230 nan 0.000 0.532 159 D N -0.162 120.225 120.400 -0.022 0.000 2.463 159 D HA 0.353 4.993 4.640 0.000 0.000 0.224 159 D C 1.026 177.312 176.300 -0.024 0.000 1.174 159 D CA 0.390 54.375 54.000 -0.026 0.000 0.829 159 D CB -0.071 40.707 40.800 -0.038 0.000 0.993 159 D HN 0.502 nan 8.370 nan 0.000 0.497 160 G N 0.569 109.355 108.800 -0.023 0.000 2.796 160 G HA2 -0.352 3.609 3.960 0.000 0.000 0.226 160 G HA3 -0.352 3.609 3.960 0.000 0.000 0.226 160 G C 0.269 175.137 174.900 -0.053 0.000 1.381 160 G CA -0.223 44.869 45.100 -0.013 0.000 0.867 160 G HN 0.139 nan 8.290 nan 0.000 0.552 161 F N 0.326 120.135 119.950 -0.235 0.000 2.126 161 F HA -0.054 4.473 4.527 0.000 0.000 0.299 161 F C 2.514 178.020 175.800 -0.490 0.000 1.096 161 F CA 2.705 60.447 58.000 -0.429 0.000 1.255 161 F CB -0.051 38.614 39.000 -0.557 0.000 0.997 161 F HN 0.507 nan 8.300 nan 0.000 0.479 162 H N -0.462 118.486 119.070 -0.203 0.000 2.539 162 H HA 0.251 4.807 4.556 0.000 0.000 0.267 162 H C 1.282 176.497 175.328 -0.188 0.000 0.982 162 H CA 0.449 56.352 56.048 -0.240 0.000 1.146 162 H CB -0.886 28.816 29.762 -0.100 0.000 1.382 162 H HN 0.186 nan 8.280 nan 0.000 0.577 163 G N 0.744 109.484 108.800 -0.099 0.000 2.554 163 G HA2 0.066 4.026 3.960 0.000 0.000 0.238 163 G HA3 0.066 4.026 3.960 0.000 0.000 0.238 163 G C 1.117 175.961 174.900 -0.093 0.000 1.259 163 G CA -0.405 44.650 45.100 -0.076 0.000 0.843 163 G HN 0.243 nan 8.290 nan 0.000 0.582 164 I N 1.514 122.041 120.570 -0.071 0.000 2.676 164 I HA -0.123 4.047 4.170 0.000 0.000 0.259 164 I C 2.728 178.796 176.117 -0.081 0.000 1.194 164 I CA 1.851 63.105 61.300 -0.076 0.000 1.473 164 I CB -0.145 37.816 38.000 -0.065 0.000 1.096 164 I HN 0.534 nan 8.210 nan 0.000 0.443 165 S N 0.296 115.954 115.700 -0.071 0.000 2.371 165 S HA -0.216 4.254 4.470 0.000 0.000 0.224 165 S C 2.328 176.893 174.600 -0.057 0.000 1.029 165 S CA 0.939 59.103 58.200 -0.060 0.000 0.978 165 S CB -0.743 62.433 63.200 -0.039 0.000 0.833 165 S HN 0.543 nan 8.310 nan 0.000 0.466 166 R N 1.467 121.930 120.500 -0.061 0.000 2.159 166 R HA -0.109 4.231 4.340 0.000 0.000 0.237 166 R C 2.125 178.386 176.300 -0.066 0.000 1.131 166 R CA 1.750 57.822 56.100 -0.047 0.000 0.982 166 R CB -0.313 29.962 30.300 -0.041 0.000 0.868 166 R HN 0.668 nan 8.270 nan 0.000 0.453 167 Q N -0.910 118.837 119.800 -0.089 0.000 2.482 167 Q HA 0.067 4.407 4.340 0.000 0.000 0.209 167 Q C 1.219 177.167 176.000 -0.086 0.000 0.961 167 Q CA 0.745 56.496 55.803 -0.087 0.000 0.945 167 Q CB 0.610 29.293 28.738 -0.092 0.000 1.012 167 Q HN 0.147 nan 8.270 nan 0.000 0.515 168 S N 0.312 115.960 115.700 -0.086 0.000 2.548 168 S HA 0.169 4.639 4.470 0.000 0.000 0.215 168 S C 0.572 175.114 174.600 -0.097 0.000 0.976 168 S CA -0.043 58.102 58.200 -0.091 0.000 0.908 168 S CB 0.241 63.386 63.200 -0.091 0.000 0.781 168 S HN 0.260 nan 8.310 nan 0.000 0.519 169 I N 3.023 123.516 120.570 -0.128 0.000 2.365 169 I HA 0.233 4.404 4.170 0.000 0.000 0.291 169 I C -2.426 173.547 176.117 -0.241 0.000 1.004 169 I CA -2.612 58.533 61.300 -0.258 0.000 1.311 169 I CB 0.724 38.592 38.000 -0.221 0.000 1.401 169 I HN -0.146 nan 8.210 nan 0.000 0.491 170 P HA -0.115 nan 4.420 nan 0.000 0.253 170 P C 0.523 177.742 177.300 -0.135 0.000 1.159 170 P CA 0.236 63.234 63.100 -0.170 0.000 0.779 170 P CB 0.577 32.185 31.700 -0.153 0.000 0.745 171 A N 4.453 127.219 122.820 -0.090 0.000 1.997 171 A HA -0.270 4.050 4.320 0.000 0.000 0.221 171 A C 1.900 179.447 177.584 -0.062 0.000 1.172 171 A CA 1.779 53.776 52.037 -0.067 0.000 0.645 171 A CB -0.808 18.162 19.000 -0.050 0.000 0.813 171 A HN 0.544 nan 8.150 nan 0.000 0.454 172 E N -0.707 119.458 120.200 -0.057 0.000 2.265 172 E HA -0.128 4.222 4.350 0.000 0.000 0.196 172 E C 1.748 178.322 176.600 -0.043 0.000 0.996 172 E CA 0.752 57.125 56.400 -0.045 0.000 0.832 172 E CB 0.001 29.680 29.700 -0.034 0.000 0.756 172 E HN 0.347 nan 8.360 nan 0.000 0.491 173 R N -0.063 120.399 120.500 -0.062 0.000 2.313 173 R HA 0.172 4.512 4.340 0.000 0.000 0.199 173 R C 0.127 176.412 176.300 -0.025 0.000 0.958 173 R CA 0.250 56.325 56.100 -0.043 0.000 1.047 173 R CB -0.197 30.059 30.300 -0.072 0.000 0.955 173 R HN 0.178 nan 8.270 nan 0.000 0.481 174 L N 1.040 122.241 121.223 -0.036 0.000 2.329 174 L HA 0.401 4.741 4.340 0.000 0.000 0.279 174 L C -0.381 176.466 176.870 -0.038 0.000 1.014 174 L CA -0.777 54.052 54.840 -0.017 0.000 0.814 174 L CB 1.805 43.852 42.059 -0.020 0.000 1.257 174 L HN -0.271 nan 8.230 nan 0.000 0.424 175 K N 2.563 122.949 120.400 -0.024 0.000 2.389 175 K HA 0.452 4.772 4.320 0.000 0.000 0.261 175 K C -0.996 175.478 176.600 -0.211 0.000 1.014 175 K CA -0.393 55.815 56.287 -0.131 0.000 0.920 175 K CB 1.952 34.424 32.500 -0.047 0.000 1.149 175 K HN 0.201 nan 8.250 nan 0.000 0.444 176 V N 4.307 124.020 119.914 -0.335 0.000 2.465 176 V HA 0.376 4.496 4.120 0.000 0.000 0.279 176 V C -0.614 175.133 176.094 -0.578 0.000 1.045 176 V CA -0.508 61.559 62.300 -0.389 0.000 0.938 176 V CB 0.221 31.893 31.823 -0.252 0.000 0.986 176 V HN 0.499 nan 8.190 nan 0.000 0.467 177 F N 3.244 123.021 119.950 -0.289 0.000 2.427 177 F HA 0.618 5.145 4.527 0.000 0.000 0.348 177 F C 0.208 175.889 175.800 -0.199 0.000 1.125 177 F CA -0.447 57.480 58.000 -0.121 0.000 0.989 177 F CB 1.447 40.527 39.000 0.134 0.000 1.165 177 F HN 0.505 nan 8.300 nan 0.000 0.442 178 E N 2.503 122.709 120.200 0.010 0.000 2.340 178 E HA 0.673 5.023 4.350 0.000 0.000 0.273 178 E C -1.493 175.113 176.600 0.009 0.000 0.891 178 E CA -1.140 55.290 56.400 0.049 0.000 0.757 178 E CB 2.078 31.857 29.700 0.133 0.000 1.231 178 E HN 0.523 nan 8.360 nan 0.000 0.439 179 R N 2.999 123.478 120.500 -0.034 0.000 2.502 179 R HA 0.364 4.704 4.340 0.000 0.000 0.300 179 R C -2.061 174.072 176.300 -0.279 0.000 0.984 179 R CA -0.518 55.470 56.100 -0.186 0.000 0.882 179 R CB 1.551 31.677 30.300 -0.290 0.000 1.180 179 R HN 0.260 nan 8.270 nan 0.000 0.444 180 V N 6.080 125.848 119.914 -0.244 0.000 2.498 180 V HA 0.337 4.458 4.120 0.000 0.000 0.279 180 V C -0.455 175.410 176.094 -0.381 0.000 1.048 180 V CA -0.307 61.852 62.300 -0.236 0.000 0.967 180 V CB 0.691 32.444 31.823 -0.117 0.000 0.988 180 V HN 0.622 nan 8.190 nan 0.000 0.473 181 Y N 6.092 126.224 120.300 -0.280 0.000 2.310 181 Y HA 0.351 4.901 4.550 0.000 0.000 0.326 181 Y C -1.292 174.218 175.900 -0.650 0.000 1.151 181 Y CA -2.352 55.423 58.100 -0.542 0.000 1.195 181 Y CB 1.011 38.925 38.460 -0.910 0.000 1.210 181 Y HN 0.459 nan 8.280 nan 0.000 0.483 182 P HA 0.013 nan 4.420 nan 0.000 0.269 182 P C -1.210 175.996 177.300 -0.157 0.000 1.601 182 P CA 0.622 63.584 63.100 -0.230 0.000 0.831 182 P CB -0.745 30.925 31.700 -0.050 0.000 1.688 183 F N -3.320 116.636 119.950 0.010 0.000 2.773 183 F HA 0.773 5.300 4.527 0.000 0.000 0.314 183 F C -0.670 175.146 175.800 0.027 0.000 1.160 183 F CA -1.628 56.383 58.000 0.017 0.000 0.920 183 F CB 0.371 39.367 39.000 -0.007 0.000 1.323 183 F HN -0.068 nan 8.300 nan 0.000 0.457 184 G N -0.807 108.224 108.800 0.385 0.000 2.658 184 G HA2 0.521 4.481 3.960 0.000 0.000 0.292 184 G HA3 0.521 4.481 3.960 0.000 0.000 0.292 184 G C -2.583 172.606 174.900 0.481 0.000 1.320 184 G CA -0.822 44.463 45.100 0.309 0.000 0.933 184 G HN 0.577 nan 8.290 nan 0.000 0.476 185 W N 0.891 122.264 121.300 0.121 0.000 2.291 185 W HA 0.453 5.113 4.660 0.000 0.000 0.312 185 W C -0.216 176.392 176.519 0.148 0.000 1.061 185 W CA -1.350 56.082 57.345 0.145 0.000 1.296 185 W CB 1.206 30.709 29.460 0.072 0.000 1.223 185 W HN 0.273 nan 8.180 nan 0.000 0.421 186 L N 4.839 126.201 121.223 0.233 0.000 2.433 186 L HA 0.586 4.926 4.340 0.000 0.000 0.275 186 L C 0.449 177.421 176.870 0.169 0.000 1.128 186 L CA 0.210 55.088 54.840 0.064 0.000 0.875 186 L CB -0.207 41.702 42.059 -0.250 0.000 1.171 186 L HN 0.408 nan 8.230 nan 0.000 0.463 187 G N 5.269 114.116 108.800 0.077 0.000 2.434 187 G HA2 0.608 4.568 3.960 0.000 0.000 0.330 187 G HA3 0.608 4.568 3.960 0.000 0.000 0.330 187 G C -1.659 172.940 174.900 -0.502 0.000 1.155 187 G CA -0.658 44.294 45.100 -0.247 0.000 0.917 187 G HN 0.802 nan 8.290 nan 0.000 0.493 188 L N 1.468 122.295 121.223 -0.661 0.000 2.596 188 L HA 0.502 4.842 4.340 0.000 0.000 0.265 188 L C -1.458 175.176 176.870 -0.393 0.000 0.962 188 L CA -0.883 53.547 54.840 -0.685 0.000 0.891 188 L CB 1.768 42.968 42.059 -1.432 0.000 1.248 188 L HN 0.498 nan 8.230 nan 0.000 0.410 189 L N 5.313 126.381 121.223 -0.259 0.000 2.276 189 L HA 0.875 5.215 4.340 0.000 0.000 0.286 189 L C -0.302 176.544 176.870 -0.039 0.000 1.061 189 L CA 0.369 55.124 54.840 -0.143 0.000 0.807 189 L CB 1.236 43.221 42.059 -0.123 0.000 1.177 189 L HN 0.694 nan 8.230 nan 0.000 0.429 190 A N 3.382 126.235 122.820 0.055 0.000 2.435 190 A HA 0.486 4.807 4.320 0.000 0.000 0.304 190 A C -0.694 176.945 177.584 0.092 0.000 1.064 190 A CA -0.619 51.504 52.037 0.142 0.000 0.727 190 A CB 1.091 20.305 19.000 0.357 0.000 1.284 190 A HN 0.622 nan 8.150 nan 0.000 0.415 191 D N 1.992 122.436 120.400 0.073 0.000 2.994 191 D HA 0.300 4.940 4.640 0.000 0.000 0.240 191 D C 0.051 176.378 176.300 0.046 0.000 1.195 191 D CA 0.555 54.580 54.000 0.042 0.000 0.957 191 D CB -0.173 40.643 40.800 0.027 0.000 1.105 191 D HN 0.598 nan 8.370 nan 0.000 0.477 192 T N -1.410 113.184 114.554 0.066 0.000 2.893 192 T HA 0.579 4.929 4.350 0.000 0.000 0.291 192 T C -2.841 171.893 174.700 0.057 0.000 1.028 192 T CA -2.140 59.993 62.100 0.055 0.000 0.995 192 T CB 2.433 71.345 68.868 0.074 0.000 1.051 192 T HN -0.097 nan 8.240 nan 0.000 0.470 193 P HA 0.202 nan 4.420 nan 0.000 0.267 193 P C -2.367 174.973 177.300 0.067 0.000 1.205 193 P CA -1.023 62.103 63.100 0.043 0.000 0.765 193 P CB -0.305 31.410 31.700 0.026 0.000 0.828 194 P HA -0.070 nan 4.420 nan 0.000 0.270 194 P C 1.048 178.407 177.300 0.098 0.000 1.227 194 P CA -0.071 63.079 63.100 0.082 0.000 0.788 194 P CB 0.784 32.511 31.700 0.044 0.000 0.926 195 V N 0.128 120.135 119.914 0.155 0.000 2.871 195 V HA -0.030 4.090 4.120 0.000 0.000 0.256 195 V C 1.016 177.128 176.094 0.030 0.000 1.082 195 V CA 1.844 64.203 62.300 0.098 0.000 1.105 195 V CB -0.192 31.726 31.823 0.158 0.000 0.713 195 V HN 0.763 nan 8.190 nan 0.000 0.473 196 S N -2.654 113.066 115.700 0.033 0.000 2.556 196 S HA 0.385 4.855 4.470 0.000 0.000 0.271 196 S C 0.480 175.107 174.600 0.044 0.000 1.135 196 S CA -0.620 57.580 58.200 -0.001 0.000 0.858 196 S CB 1.235 64.445 63.200 0.017 0.000 1.114 196 S HN 0.383 nan 8.310 nan 0.000 0.468 197 H N 1.590 120.648 119.070 -0.019 0.000 2.460 197 H HA 0.131 4.688 4.556 0.000 0.000 0.297 197 H C 0.477 175.705 175.328 -0.167 0.000 1.103 197 H CA 1.433 57.445 56.048 -0.059 0.000 1.292 197 H CB 0.222 29.944 29.762 -0.066 0.000 1.376 197 H HN 0.584 nan 8.280 nan 0.000 0.531 198 E N -0.582 119.616 120.200 -0.003 0.000 2.320 198 E HA 0.308 4.658 4.350 0.000 0.000 0.264 198 E C -0.778 175.857 176.600 0.059 0.000 0.923 198 E CA -1.064 55.287 56.400 -0.082 0.000 0.796 198 E CB 2.007 31.665 29.700 -0.070 0.000 1.262 198 E HN -0.122 nan 8.360 nan 0.000 0.428 199 L N 1.841 123.147 121.223 0.138 0.000 2.380 199 L HA 0.264 4.604 4.340 0.000 0.000 0.273 199 L C -0.353 176.571 176.870 0.090 0.000 1.138 199 L CA 0.593 55.500 54.840 0.112 0.000 0.832 199 L CB 0.222 42.367 42.059 0.143 0.000 1.124 199 L HN 0.384 nan 8.230 nan 0.000 0.454 200 I N 3.858 124.436 120.570 0.014 0.000 2.355 200 I HA 0.254 4.424 4.170 0.000 0.000 0.288 200 I C -0.909 175.197 176.117 -0.019 0.000 0.999 200 I CA -0.637 60.693 61.300 0.049 0.000 1.163 200 I CB 0.841 38.858 38.000 0.028 0.000 1.316 200 I HN 0.367 nan 8.210 nan 0.000 0.454 201 Y N 4.855 125.173 120.300 0.030 0.000 2.320 201 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 201 Y C 0.393 176.283 175.900 -0.018 0.000 1.055 201 Y CA -0.673 57.441 58.100 0.023 0.000 1.143 201 Y CB 1.726 40.276 38.460 0.150 0.000 1.193 201 Y HN 0.558 nan 8.280 nan 0.000 0.477 202 A N 3.490 126.299 122.820 -0.018 0.000 2.359 202 A HA 0.408 4.728 4.320 0.000 0.000 0.303 202 A C -1.039 176.555 177.584 0.017 0.000 1.066 202 A CA -0.892 51.138 52.037 -0.012 0.000 0.730 202 A CB 0.776 19.720 19.000 -0.092 0.000 1.211 202 A HN 0.682 nan 8.150 nan 0.000 0.439 203 N N 2.497 121.260 118.700 0.104 0.000 2.420 203 N HA 0.186 4.926 4.740 0.000 0.000 0.249 203 N C -1.037 174.521 175.510 0.081 0.000 1.033 203 N CA 0.102 53.208 53.050 0.094 0.000 0.944 203 N CB 0.389 38.924 38.487 0.081 0.000 1.113 203 N HN 0.804 nan 8.380 nan 0.000 0.502 204 H N 3.825 122.887 119.070 -0.014 0.000 2.747 204 H HA 0.370 4.926 4.556 0.000 0.000 0.371 204 H C -1.952 173.370 175.328 -0.009 0.000 1.161 204 H CA -1.561 54.473 56.048 -0.023 0.000 1.167 204 H CB 2.309 32.031 29.762 -0.067 0.000 1.732 204 H HN 0.272 nan 8.280 nan 0.000 0.544 205 P HA -0.170 nan 4.420 nan 0.000 0.219 205 P C 0.890 178.277 177.300 0.146 0.000 1.151 205 P CA 1.723 64.781 63.100 -0.069 0.000 0.850 205 P CB 0.191 31.791 31.700 -0.166 0.000 0.784 206 R N -1.983 118.749 120.500 0.387 0.000 2.297 206 R HA 0.344 4.684 4.340 0.000 0.000 0.197 206 R C 0.911 177.269 176.300 0.097 0.000 0.943 206 R CA 0.558 56.773 56.100 0.191 0.000 1.038 206 R CB 0.057 30.420 30.300 0.105 0.000 0.957 206 R HN 0.215 nan 8.270 nan 0.000 0.484 207 G N 0.795 109.649 108.800 0.090 0.000 2.392 207 G HA2 -0.180 3.780 3.960 0.000 0.000 0.677 207 G HA3 -0.180 3.780 3.960 0.000 0.000 0.677 207 G C -0.953 173.938 174.900 -0.014 0.000 1.334 207 G CA -0.990 44.121 45.100 0.018 0.000 0.961 207 G HN 0.106 nan 8.290 nan 0.000 0.616 208 F N 1.166 120.947 119.950 -0.282 0.000 2.602 208 F HA 0.498 5.026 4.527 0.000 0.000 0.367 208 F C 0.669 176.261 175.800 -0.345 0.000 1.126 208 F CA 1.292 59.057 58.000 -0.391 0.000 1.321 208 F CB 0.645 39.184 39.000 -0.769 0.000 1.094 208 F HN 1.426 nan 8.300 nan 0.000 0.594 209 A N 6.782 128.863 122.820 -1.232 0.000 2.539 209 A HA 0.746 5.066 4.320 0.000 0.000 0.296 209 A C -1.983 174.784 177.584 -1.361 0.000 1.073 209 A CA -0.789 50.549 52.037 -1.165 0.000 0.700 209 A CB 1.549 20.200 19.000 -0.581 0.000 1.296 209 A HN 0.902 nan 8.150 nan 0.000 0.405 210 L N 0.885 121.565 121.223 -0.906 0.000 2.464 210 L HA 0.490 4.830 4.340 0.000 0.000 0.266 210 L C -1.472 175.280 176.870 -0.197 0.000 0.965 210 L CA -0.554 53.931 54.840 -0.591 0.000 0.833 210 L CB 1.828 43.554 42.059 -0.555 0.000 1.296 210 L HN 0.796 nan 8.230 nan 0.000 0.405 211 C N 3.066 122.286 119.300 -0.135 0.000 2.176 211 C HA 0.541 5.001 4.460 0.000 0.000 0.329 211 C C 0.775 175.697 174.990 -0.113 0.000 1.113 211 C CA -0.236 58.795 59.018 0.021 0.000 1.562 211 C CB 0.057 27.871 27.740 0.123 0.000 2.040 211 C HN 0.787 nan 8.230 nan 0.000 0.460 212 S N 1.814 117.386 115.700 -0.212 0.000 2.776 212 S HA 0.771 5.241 4.470 0.000 0.000 0.306 212 S C -0.917 173.571 174.600 -0.185 0.000 1.114 212 S CA -0.418 57.703 58.200 -0.131 0.000 0.973 212 S CB 1.277 64.460 63.200 -0.028 0.000 1.250 212 S HN 0.866 nan 8.310 nan 0.000 0.549 213 Q N 0.049 119.804 119.800 -0.074 0.000 2.462 213 Q HA 0.578 4.918 4.340 0.000 0.000 0.285 213 Q C -0.797 175.184 176.000 -0.032 0.000 1.035 213 Q CA -1.057 54.710 55.803 -0.060 0.000 0.799 213 Q CB 1.125 29.882 28.738 0.032 0.000 1.452 213 Q HN 0.412 nan 8.270 nan 0.000 0.404 214 R N 0.053 120.534 120.500 -0.032 0.000 2.344 214 R HA 0.316 4.657 4.340 0.000 0.000 0.209 214 R C 0.024 176.327 176.300 0.005 0.000 0.886 214 R CA 1.086 57.171 56.100 -0.026 0.000 1.040 214 R CB 1.008 31.277 30.300 -0.051 0.000 1.114 214 R HN 0.930 nan 8.270 nan 0.000 0.547 215 S N -2.992 112.724 115.700 0.026 0.000 2.660 215 S HA 0.342 4.812 4.470 0.000 0.000 0.264 215 S C 0.474 175.110 174.600 0.059 0.000 1.131 215 S CA -0.191 58.041 58.200 0.053 0.000 0.846 215 S CB 0.413 63.639 63.200 0.044 0.000 1.151 215 S HN -0.060 nan 8.310 nan 0.000 0.486 216 A N 0.814 123.674 122.820 0.067 0.000 2.019 216 A HA 0.133 4.453 4.320 0.000 0.000 0.219 216 A C 1.765 179.379 177.584 0.050 0.000 1.164 216 A CA 2.191 54.270 52.037 0.069 0.000 0.644 216 A CB -1.311 17.729 19.000 0.066 0.000 0.805 216 A HN 1.693 nan 8.150 nan 0.000 0.449 217 T N -4.048 110.529 114.554 0.038 0.000 3.132 217 T HA 0.465 4.815 4.350 0.000 0.000 0.274 217 T C 0.279 174.994 174.700 0.024 0.000 1.011 217 T CA -0.366 61.752 62.100 0.029 0.000 0.899 217 T CB -0.008 68.874 68.868 0.023 0.000 1.089 217 T HN 0.329 nan 8.240 nan 0.000 0.543 218 R N 0.441 120.951 120.500 0.017 0.000 2.621 218 R HA 0.667 5.007 4.340 0.000 0.000 0.284 218 R C -1.448 174.835 176.300 -0.028 0.000 0.998 218 R CA -0.309 55.792 56.100 0.001 0.000 0.895 218 R CB 1.944 32.237 30.300 -0.011 0.000 1.195 218 R HN 0.120 nan 8.270 nan 0.000 0.450 219 S N 1.764 117.435 115.700 -0.050 0.000 2.536 219 S HA 0.573 5.043 4.470 0.000 0.000 0.298 219 S C -1.349 173.077 174.600 -0.290 0.000 1.083 219 S CA -0.715 57.372 58.200 -0.188 0.000 0.995 219 S CB 1.788 64.900 63.200 -0.146 0.000 1.058 219 S HN 0.485 nan 8.310 nan 0.000 0.488 220 R N 1.773 121.990 120.500 -0.471 0.000 2.451 220 R HA 0.534 4.874 4.340 0.000 0.000 0.307 220 R C -2.305 173.615 176.300 -0.633 0.000 0.965 220 R CA -0.438 55.399 56.100 -0.439 0.000 0.865 220 R CB 0.195 30.341 30.300 -0.257 0.000 1.174 220 R HN 0.614 nan 8.270 nan 0.000 0.455 221 Y N 3.966 124.064 120.300 -0.336 0.000 2.446 221 Y HA 0.515 5.065 4.550 0.000 0.000 0.345 221 Y C -0.791 174.853 175.900 -0.428 0.000 0.984 221 Y CA -0.600 57.350 58.100 -0.249 0.000 1.058 221 Y CB 1.751 40.228 38.460 0.029 0.000 1.220 221 Y HN 0.452 nan 8.280 nan 0.000 0.455 222 Y N 0.894 121.203 120.300 0.015 0.000 2.545 222 Y HA 0.721 5.271 4.550 0.000 0.000 0.348 222 Y C -0.535 175.166 175.900 -0.332 0.000 1.002 222 Y CA -1.582 56.444 58.100 -0.124 0.000 1.039 222 Y CB 1.839 40.079 38.460 -0.367 0.000 1.271 222 Y HN 0.368 nan 8.280 nan 0.000 0.467 223 V N -0.753 119.108 119.914 -0.088 0.000 2.789 223 V HA 0.520 4.640 4.120 0.000 0.000 0.311 223 V C -0.728 175.287 176.094 -0.132 0.000 1.073 223 V CA -1.195 60.944 62.300 -0.269 0.000 0.921 223 V CB 1.727 33.325 31.823 -0.375 0.000 1.009 223 V HN 0.873 nan 8.190 nan 0.000 0.426 224 Q N 1.929 121.680 119.800 -0.082 0.000 2.313 224 Q HA 0.583 4.923 4.340 0.000 0.000 0.266 224 Q C -1.413 174.601 176.000 0.024 0.000 0.989 224 Q CA -0.087 55.760 55.803 0.074 0.000 0.890 224 Q CB 1.615 30.379 28.738 0.043 0.000 1.200 224 Q HN 0.784 nan 8.270 nan 0.000 0.396 225 V N 6.131 126.104 119.914 0.098 0.000 2.876 225 V HA 0.437 4.557 4.120 0.000 0.000 0.312 225 V C -2.338 173.868 176.094 0.187 0.000 1.085 225 V CA -2.184 60.163 62.300 0.078 0.000 0.945 225 V CB 2.363 34.129 31.823 -0.094 0.000 1.017 225 V HN 0.855 nan 8.190 nan 0.000 0.428 226 P HA 0.085 nan 4.420 nan 0.000 0.267 226 P C 0.594 177.989 177.300 0.158 0.000 1.200 226 P CA -0.200 63.012 63.100 0.187 0.000 0.772 226 P CB 0.512 32.313 31.700 0.169 0.000 0.855 227 L N 2.661 123.959 121.223 0.124 0.000 2.263 227 L HA -0.205 4.135 4.340 0.000 0.000 0.216 227 L C 2.151 179.076 176.870 0.092 0.000 1.111 227 L CA 2.064 56.958 54.840 0.090 0.000 0.773 227 L CB -1.703 40.388 42.059 0.052 0.000 0.906 227 L HN 0.420 nan 8.230 nan 0.000 0.439 228 S N -2.026 113.735 115.700 0.102 0.000 2.442 228 S HA -0.070 4.400 4.470 0.000 0.000 0.236 228 S C 0.846 175.521 174.600 0.125 0.000 1.007 228 S CA 0.289 58.550 58.200 0.102 0.000 0.965 228 S CB -0.445 62.815 63.200 0.099 0.000 0.773 228 S HN 0.402 nan 8.310 nan 0.000 0.504 229 E N 2.383 122.681 120.200 0.163 0.000 2.349 229 E HA 0.368 4.719 4.350 0.000 0.000 0.262 229 E C -0.083 176.629 176.600 0.187 0.000 1.088 229 E CA -0.225 56.309 56.400 0.223 0.000 0.899 229 E CB 0.737 30.644 29.700 0.344 0.000 1.044 229 E HN 0.636 nan 8.360 nan 0.000 0.420 230 K N -0.570 119.966 120.400 0.228 0.000 2.468 230 K HA 0.313 4.633 4.320 0.000 0.000 0.252 230 K C 0.413 177.154 176.600 0.234 0.000 0.932 230 K CA -0.712 55.679 56.287 0.173 0.000 0.794 230 K CB 1.947 34.520 32.500 0.121 0.000 1.241 230 K HN 0.195 nan 8.250 nan 0.000 0.428 231 V N 2.046 122.058 119.914 0.163 0.000 2.392 231 V HA -0.259 3.861 4.120 0.000 0.000 0.249 231 V C 1.963 178.163 176.094 0.176 0.000 1.059 231 V CA 2.363 64.764 62.300 0.167 0.000 1.051 231 V CB -0.517 31.349 31.823 0.072 0.000 0.658 231 V HN 0.944 nan 8.190 nan 0.000 0.455 232 E N -0.525 119.745 120.200 0.118 0.000 2.331 232 E HA -0.248 4.102 4.350 0.000 0.000 0.199 232 E C 1.412 178.061 176.600 0.082 0.000 1.008 232 E CA 1.482 57.932 56.400 0.084 0.000 0.843 232 E CB -0.574 29.158 29.700 0.054 0.000 0.761 232 E HN 0.645 nan 8.360 nan 0.000 0.507 233 D N -0.359 120.107 120.400 0.110 0.000 2.348 233 D HA -0.014 4.626 4.640 0.000 0.000 0.211 233 D C -0.341 175.881 176.300 -0.130 0.000 0.998 233 D CA 0.322 54.318 54.000 -0.007 0.000 0.873 233 D CB -0.199 40.581 40.800 -0.034 0.000 0.925 233 D HN 0.238 nan 8.370 nan 0.000 0.524 234 W N 2.526 123.840 121.300 0.023 0.000 2.175 234 W HA 0.261 4.921 4.660 0.000 0.000 0.350 234 W C 0.451 176.979 176.519 0.015 0.000 0.877 234 W CA -0.667 56.697 57.345 0.032 0.000 1.544 234 W CB 0.154 29.646 29.460 0.053 0.000 1.585 234 W HN -0.244 nan 8.180 nan 0.000 0.347 235 S N 0.041 115.813 115.700 0.119 0.000 2.579 235 S HA -0.010 4.460 4.470 0.000 0.000 0.275 235 S C 1.080 175.759 174.600 0.132 0.000 1.345 235 S CA -0.315 57.943 58.200 0.097 0.000 1.031 235 S CB 1.299 64.533 63.200 0.057 0.000 0.892 235 S HN 0.431 nan 8.310 nan 0.000 0.529 236 D N 1.167 121.620 120.400 0.089 0.000 2.157 236 D HA -0.214 4.426 4.640 0.000 0.000 0.191 236 D C 1.698 178.127 176.300 0.214 0.000 1.004 236 D CA 2.012 56.060 54.000 0.080 0.000 0.854 236 D CB -0.512 40.387 40.800 0.165 0.000 0.936 236 D HN 0.906 nan 8.370 nan 0.000 0.446 237 E N 0.561 120.908 120.200 0.244 0.000 2.049 237 E HA -0.278 4.072 4.350 0.000 0.000 0.198 237 E C 2.217 178.937 176.600 0.199 0.000 1.007 237 E CA 1.258 57.807 56.400 0.247 0.000 0.809 237 E CB 0.018 29.799 29.700 0.135 0.000 0.749 237 E HN 0.112 nan 8.360 nan 0.000 0.450 238 R N -0.572 120.009 120.500 0.135 0.000 2.094 238 R HA -0.217 4.123 4.340 0.000 0.000 0.239 238 R C 2.346 178.770 176.300 0.206 0.000 1.137 238 R CA 1.958 58.109 56.100 0.085 0.000 0.943 238 R CB -0.573 29.706 30.300 -0.035 0.000 0.850 238 R HN 0.293 nan 8.270 nan 0.000 0.433 239 F N -0.157 119.895 119.950 0.171 0.000 2.046 239 F HA -0.249 4.278 4.527 0.000 0.000 0.297 239 F C 1.719 177.464 175.800 -0.091 0.000 1.123 239 F CA 2.043 60.077 58.000 0.057 0.000 1.199 239 F CB -0.615 38.255 39.000 -0.218 0.000 0.972 239 F HN 0.110 nan 8.300 nan 0.000 0.474 240 W N 0.358 121.710 121.300 0.087 0.000 2.338 240 W HA -0.216 4.444 4.660 0.000 0.000 0.304 240 W C 2.612 179.026 176.519 -0.175 0.000 1.212 240 W CA 1.559 58.857 57.345 -0.078 0.000 1.264 240 W CB -1.048 28.422 29.460 0.015 0.000 1.142 240 W HN -0.087 nan 8.180 nan 0.000 0.512 241 T N -0.099 114.524 114.554 0.116 0.000 2.684 241 T HA -0.269 4.081 4.350 0.000 0.000 0.267 241 T C 1.436 176.095 174.700 -0.070 0.000 1.036 241 T CA 1.868 63.978 62.100 0.016 0.000 1.148 241 T CB -0.325 68.557 68.868 0.023 0.000 0.863 241 T HN 0.048 nan 8.240 nan 0.000 0.436 242 E N 0.798 120.940 120.200 -0.097 0.000 2.107 242 E HA 0.003 4.353 4.350 0.000 0.000 0.191 242 E C 2.038 178.463 176.600 -0.292 0.000 0.982 242 E CA 0.524 56.841 56.400 -0.139 0.000 0.809 242 E CB -0.542 29.168 29.700 0.018 0.000 0.756 242 E HN 0.295 nan 8.360 nan 0.000 0.459 243 L N 0.619 121.567 121.223 -0.459 0.000 1.994 243 L HA -0.203 4.137 4.340 0.000 0.000 0.208 243 L C 1.915 178.602 176.870 -0.306 0.000 1.071 243 L CA 1.906 56.448 54.840 -0.497 0.000 0.745 243 L CB -0.428 41.219 42.059 -0.687 0.000 0.892 243 L HN 0.161 nan 8.230 nan 0.000 0.431 244 K N -0.141 120.137 120.400 -0.204 0.000 2.103 244 K HA -0.161 4.159 4.320 0.000 0.000 0.207 244 K C 2.001 178.497 176.600 -0.174 0.000 1.048 244 K CA 1.419 57.615 56.287 -0.152 0.000 0.930 244 K CB -0.246 32.198 32.500 -0.094 0.000 0.716 244 K HN 0.447 nan 8.250 nan 0.000 0.444 245 A N 1.157 123.858 122.820 -0.198 0.000 2.070 245 A HA -0.133 4.187 4.320 0.000 0.000 0.220 245 A C 1.741 179.048 177.584 -0.461 0.000 1.159 245 A CA 1.170 53.064 52.037 -0.238 0.000 0.656 245 A CB -0.195 18.689 19.000 -0.194 0.000 0.800 245 A HN 0.217 nan 8.150 nan 0.000 0.453 246 R N -1.269 118.941 120.500 -0.483 0.000 2.362 246 R HA 0.362 4.702 4.340 0.000 0.000 0.227 246 R C -0.316 175.827 176.300 -0.261 0.000 0.905 246 R CA -0.164 55.563 56.100 -0.621 0.000 1.067 246 R CB 0.127 30.173 30.300 -0.425 0.000 1.078 246 R HN 0.377 nan 8.270 nan 0.000 0.516 247 L N 1.198 122.311 121.223 -0.183 0.000 2.352 247 L HA 0.445 4.785 4.340 0.000 0.000 0.269 247 L C -2.142 174.711 176.870 -0.028 0.000 1.034 247 L CA -2.468 52.321 54.840 -0.084 0.000 0.806 247 L CB 0.763 42.761 42.059 -0.101 0.000 1.244 247 L HN -0.277 nan 8.230 nan 0.000 0.447 248 P HA -0.008 nan 4.420 nan 0.000 0.265 248 P C 0.502 177.786 177.300 -0.026 0.000 1.193 248 P CA -0.019 63.074 63.100 -0.012 0.000 0.765 248 P CB 0.725 32.414 31.700 -0.017 0.000 0.823 249 S N 2.632 118.317 115.700 -0.024 0.000 2.374 249 S HA -0.238 4.232 4.470 0.000 0.000 0.227 249 S C 1.399 175.977 174.600 -0.036 0.000 1.037 249 S CA 1.369 59.550 58.200 -0.032 0.000 1.024 249 S CB -0.801 62.383 63.200 -0.027 0.000 0.861 249 S HN 0.648 nan 8.310 nan 0.000 0.456 250 E N 1.655 121.836 120.200 -0.032 0.000 2.526 250 E HA 0.050 4.400 4.350 0.000 0.000 0.198 250 E C 1.352 177.931 176.600 -0.034 0.000 1.091 250 E CA 0.279 56.659 56.400 -0.033 0.000 0.880 250 E CB -0.359 29.323 29.700 -0.029 0.000 0.873 250 E HN 0.541 nan 8.360 nan 0.000 0.527 251 V N 0.718 120.611 119.914 -0.035 0.000 2.743 251 V HA 0.112 4.233 4.120 0.000 0.000 0.237 251 V C 2.445 178.511 176.094 -0.047 0.000 1.113 251 V CA 1.039 63.318 62.300 -0.034 0.000 1.141 251 V CB -0.407 31.400 31.823 -0.027 0.000 0.873 251 V HN 0.365 nan 8.190 nan 0.000 0.486 252 A N 0.038 122.824 122.820 -0.057 0.000 2.024 252 A HA -0.244 4.076 4.320 0.000 0.000 0.220 252 A C 2.012 179.552 177.584 -0.073 0.000 1.164 252 A CA 2.006 53.999 52.037 -0.073 0.000 0.643 252 A CB -0.416 18.538 19.000 -0.077 0.000 0.806 252 A HN 0.654 nan 8.150 nan 0.000 0.451 253 E N -0.923 119.240 120.200 -0.061 0.000 2.285 253 E HA -0.069 4.281 4.350 0.000 0.000 0.194 253 E C 1.847 178.409 176.600 -0.064 0.000 0.997 253 E CA 0.607 56.971 56.400 -0.060 0.000 0.845 253 E CB 0.042 29.713 29.700 -0.049 0.000 0.782 253 E HN 0.396 nan 8.360 nan 0.000 0.491 254 K N 0.986 121.350 120.400 -0.060 0.000 2.400 254 K HA 0.068 4.388 4.320 0.000 0.000 0.194 254 K C 0.330 176.892 176.600 -0.064 0.000 1.033 254 K CA -0.073 56.180 56.287 -0.057 0.000 1.021 254 K CB 0.141 32.613 32.500 -0.048 0.000 0.808 254 K HN 0.155 nan 8.250 nan 0.000 0.505 255 L N 2.720 123.895 121.223 -0.080 0.000 2.477 255 L HA 0.060 4.400 4.340 0.000 0.000 0.272 255 L C -0.641 176.130 176.870 -0.165 0.000 1.157 255 L CA -0.179 54.596 54.840 -0.108 0.000 0.889 255 L CB 0.999 42.973 42.059 -0.142 0.000 1.158 255 L HN -0.214 nan 8.230 nan 0.000 0.473 256 V N 4.103 123.923 119.914 -0.156 0.000 2.348 256 V HA 0.214 4.334 4.120 0.000 0.000 0.270 256 V C 0.647 176.517 176.094 -0.372 0.000 1.037 256 V CA -0.562 61.618 62.300 -0.200 0.000 0.872 256 V CB 1.099 32.859 31.823 -0.106 0.000 1.002 256 V HN 0.871 nan 8.190 nan 0.000 0.464 257 T N 2.091 116.286 114.554 -0.598 0.000 2.912 257 T HA 0.921 5.271 4.350 0.000 0.000 0.280 257 T C 0.192 174.470 174.700 -0.703 0.000 0.989 257 T CA -0.164 61.210 62.100 -1.210 0.000 0.995 257 T CB 2.136 70.065 68.868 -1.564 0.000 1.077 257 T HN 1.035 nan 8.240 nan 0.000 0.531 258 G N 0.142 108.603 108.800 -0.565 0.000 2.495 258 G HA2 0.604 4.564 3.960 0.000 0.000 0.294 258 G HA3 0.604 4.564 3.960 0.000 0.000 0.294 258 G C -3.298 171.755 174.900 0.255 0.000 1.397 258 G CA -1.187 43.871 45.100 -0.070 0.000 0.790 258 G HN 0.716 nan 8.290 nan 0.000 0.486 259 P HA 0.256 nan 4.420 nan 0.000 0.271 259 P C 0.496 177.894 177.300 0.164 0.000 1.216 259 P CA 0.053 63.263 63.100 0.184 0.000 0.776 259 P CB 1.136 32.892 31.700 0.093 0.000 0.881 260 S N 2.586 118.345 115.700 0.099 0.000 2.549 260 S HA 0.096 4.566 4.470 0.000 0.000 0.286 260 S C 1.364 175.956 174.600 -0.012 0.000 1.314 260 S CA -0.490 57.707 58.200 -0.005 0.000 1.062 260 S CB 0.143 63.269 63.200 -0.123 0.000 0.865 260 S HN 0.373 nan 8.310 nan 0.000 0.498 261 L N 0.474 121.681 121.223 -0.028 0.000 2.202 261 L HA 0.343 4.683 4.340 0.000 0.000 0.205 261 L C 1.337 178.170 176.870 -0.062 0.000 1.083 261 L CA 0.749 55.568 54.840 -0.036 0.000 0.790 261 L CB -0.111 41.929 42.059 -0.030 0.000 0.942 261 L HN 0.723 nan 8.230 nan 0.000 0.452 262 E N 0.353 120.497 120.200 -0.094 0.000 2.352 262 E HA 0.355 4.705 4.350 0.000 0.000 0.280 262 E C -1.533 174.968 176.600 -0.165 0.000 0.930 262 E CA -0.438 55.897 56.400 -0.108 0.000 0.765 262 E CB 2.522 32.164 29.700 -0.095 0.000 1.219 262 E HN -0.074 nan 8.360 nan 0.000 0.434 263 K N 1.533 121.844 120.400 -0.149 0.000 2.541 263 K HA 0.473 4.793 4.320 0.000 0.000 0.250 263 K C -1.461 175.074 176.600 -0.108 0.000 0.950 263 K CA -0.516 55.659 56.287 -0.187 0.000 0.805 263 K CB 1.793 34.184 32.500 -0.181 0.000 1.166 263 K HN 0.613 nan 8.250 nan 0.000 0.430 264 S N 1.907 117.554 115.700 -0.088 0.000 2.552 264 S HA 0.525 4.995 4.470 0.000 0.000 0.272 264 S C -0.973 173.644 174.600 0.029 0.000 1.150 264 S CA -0.954 57.236 58.200 -0.017 0.000 0.849 264 S CB 0.832 64.036 63.200 0.008 0.000 1.113 264 S HN 0.433 nan 8.310 nan 0.000 0.458 265 I N 1.892 122.490 120.570 0.047 0.000 2.330 265 I HA 0.604 4.774 4.170 0.000 0.000 0.289 265 I C 0.314 176.486 176.117 0.092 0.000 1.001 265 I CA -0.667 60.680 61.300 0.079 0.000 1.193 265 I CB 1.414 39.447 38.000 0.055 0.000 1.345 265 I HN 0.901 nan 8.210 nan 0.000 0.461 266 A N 9.440 132.335 122.820 0.124 0.000 2.260 266 A HA 0.640 4.960 4.320 0.000 0.000 0.308 266 A C -2.343 175.257 177.584 0.027 0.000 1.254 266 A CA -1.532 50.543 52.037 0.063 0.000 0.874 266 A CB 0.041 19.064 19.000 0.039 0.000 1.153 266 A HN 0.434 nan 8.150 nan 0.000 0.527 267 P HA 0.208 nan 4.420 nan 0.000 0.269 267 P C -0.863 176.374 177.300 -0.105 0.000 1.209 267 P CA -0.119 62.967 63.100 -0.024 0.000 0.776 267 P CB 0.818 32.506 31.700 -0.019 0.000 0.876 268 L N 3.485 124.638 121.223 -0.116 0.000 2.307 268 L HA 0.539 4.879 4.340 0.000 0.000 0.282 268 L C 0.915 177.793 176.870 0.013 0.000 1.051 268 L CA 0.026 54.773 54.840 -0.154 0.000 0.804 268 L CB 0.698 42.607 42.059 -0.250 0.000 1.197 268 L HN 0.488 nan 8.230 nan 0.000 0.431 269 R N 1.202 121.711 120.500 0.015 0.000 2.566 269 R HA 0.623 4.963 4.340 0.000 0.000 0.271 269 R C -1.549 174.804 176.300 0.089 0.000 1.071 269 R CA -0.337 55.774 56.100 0.018 0.000 0.915 269 R CB 1.729 31.902 30.300 -0.211 0.000 1.228 269 R HN 0.625 nan 8.270 nan 0.000 0.449 270 S N 3.717 119.497 115.700 0.133 0.000 2.456 270 S HA 0.567 5.037 4.470 0.000 0.000 0.316 270 S C -1.589 173.098 174.600 0.144 0.000 1.089 270 S CA -0.413 57.870 58.200 0.137 0.000 1.101 270 S CB 0.839 64.144 63.200 0.174 0.000 0.995 270 S HN 0.432 nan 8.310 nan 0.000 0.468 271 F N 3.568 123.493 119.950 -0.042 0.000 2.573 271 F HA 0.646 5.173 4.527 0.000 0.000 0.316 271 F C -1.262 174.540 175.800 0.004 0.000 1.148 271 F CA -0.493 57.510 58.000 0.005 0.000 0.940 271 F CB 1.091 40.093 39.000 0.003 0.000 1.214 271 F HN 0.322 nan 8.300 nan 0.000 0.448 272 V N 6.317 126.053 119.914 -0.298 0.000 2.789 272 V HA 0.605 4.725 4.120 0.000 0.000 0.311 272 V C -1.164 174.802 176.094 -0.213 0.000 1.073 272 V CA -0.991 61.166 62.300 -0.238 0.000 0.921 272 V CB 1.919 33.422 31.823 -0.533 0.000 1.009 272 V HN 0.589 nan 8.190 nan 0.000 0.426 273 V N 3.798 123.697 119.914 -0.025 0.000 2.555 273 V HA 0.649 4.769 4.120 0.000 0.000 0.302 273 V C -0.645 175.547 176.094 0.162 0.000 1.038 273 V CA -0.144 62.195 62.300 0.065 0.000 0.887 273 V CB 1.967 33.864 31.823 0.123 0.000 0.991 273 V HN 1.043 nan 8.190 nan 0.000 0.434 274 E N 7.795 128.131 120.200 0.227 0.000 2.272 274 E HA 0.465 4.816 4.350 0.000 0.000 0.269 274 E C -2.712 173.982 176.600 0.155 0.000 0.877 274 E CA -1.884 54.641 56.400 0.209 0.000 0.755 274 E CB 2.391 32.256 29.700 0.274 0.000 1.192 274 E HN 0.491 nan 8.360 nan 0.000 0.422 275 P HA -0.012 nan 4.420 nan 0.000 0.272 275 P C -0.111 177.272 177.300 0.139 0.000 1.248 275 P CA 0.070 63.247 63.100 0.128 0.000 0.799 275 P CB 0.753 32.527 31.700 0.123 0.000 0.997 276 M N -0.809 118.891 119.600 0.168 0.000 2.655 276 M HA 0.117 4.598 4.480 0.000 0.000 0.311 276 M C 0.495 176.964 176.300 0.281 0.000 1.229 276 M CA 0.258 55.687 55.300 0.216 0.000 0.972 276 M CB -0.088 32.646 32.600 0.224 0.000 1.366 276 M HN 0.357 nan 8.290 nan 0.000 0.500 277 Q N -1.064 118.854 119.800 0.197 0.000 2.522 277 Q HA 0.414 4.754 4.340 0.000 0.000 0.285 277 Q C -1.520 174.531 176.000 0.085 0.000 0.982 277 Q CA -1.011 54.849 55.803 0.096 0.000 0.805 277 Q CB 1.879 30.705 28.738 0.146 0.000 1.457 277 Q HN 0.229 nan 8.270 nan 0.000 0.394 278 H N -0.166 118.812 119.070 -0.154 0.000 3.181 278 H HA 0.482 5.038 4.556 0.000 0.000 0.331 278 H C 0.368 175.592 175.328 -0.173 0.000 0.988 278 H CA 1.095 57.075 56.048 -0.114 0.000 1.449 278 H CB 1.172 30.884 29.762 -0.083 0.000 1.749 278 H HN 1.093 nan 8.280 nan 0.000 0.501 279 G N 4.485 113.040 108.800 -0.409 0.000 2.602 279 G HA2 -0.372 3.588 3.960 0.000 0.000 0.310 279 G HA3 -0.372 3.588 3.960 0.000 0.000 0.310 279 G C 0.942 175.669 174.900 -0.288 0.000 1.183 279 G CA 0.464 45.352 45.100 -0.353 0.000 0.979 279 G HN 0.640 nan 8.290 nan 0.000 0.545 280 R N -0.077 120.281 120.500 -0.236 0.000 2.317 280 R HA 0.272 4.612 4.340 0.000 0.000 0.208 280 R C 0.636 176.778 176.300 -0.264 0.000 0.914 280 R CA 0.046 56.073 56.100 -0.121 0.000 1.060 280 R CB 0.063 30.339 30.300 -0.039 0.000 1.015 280 R HN 0.359 nan 8.270 nan 0.000 0.498 281 L N 0.886 121.853 121.223 -0.427 0.000 2.264 281 L HA 0.386 4.726 4.340 0.000 0.000 0.289 281 L C -1.179 175.333 176.870 -0.596 0.000 1.044 281 L CA -0.231 54.406 54.840 -0.338 0.000 0.807 281 L CB 0.552 42.536 42.059 -0.125 0.000 1.192 281 L HN -0.180 nan 8.230 nan 0.000 0.425 282 F N 5.796 125.741 119.950 -0.007 0.000 2.460 282 F HA 0.476 5.003 4.527 0.000 0.000 0.341 282 F C -0.297 175.506 175.800 0.007 0.000 1.130 282 F CA -0.676 57.286 58.000 -0.065 0.000 0.962 282 F CB 1.147 39.930 39.000 -0.363 0.000 1.171 282 F HN 0.235 nan 8.300 nan 0.000 0.436 283 L N 3.785 125.146 121.223 0.229 0.000 2.349 283 L HA 0.750 5.090 4.340 0.000 0.000 0.275 283 L C 0.236 177.250 176.870 0.240 0.000 1.115 283 L CA -0.489 54.456 54.840 0.175 0.000 0.820 283 L CB 0.936 43.071 42.059 0.127 0.000 1.135 283 L HN 0.761 nan 8.230 nan 0.000 0.445 284 A N 1.862 124.760 122.820 0.130 0.000 2.515 284 A HA 0.848 5.168 4.320 0.000 0.000 0.296 284 A C 0.234 177.800 177.584 -0.031 0.000 1.094 284 A CA 0.076 52.184 52.037 0.119 0.000 0.718 284 A CB 1.351 20.434 19.000 0.139 0.000 1.307 284 A HN 0.948 nan 8.150 nan 0.000 0.408 285 G N 0.953 109.709 108.800 -0.072 0.000 2.582 285 G HA2 -0.297 3.663 3.960 0.000 0.000 0.288 285 G HA3 -0.297 3.663 3.960 0.000 0.000 0.288 285 G C 0.408 175.054 174.900 -0.423 0.000 1.247 285 G CA 1.014 46.021 45.100 -0.154 0.000 0.972 285 G HN 0.848 nan 8.290 nan 0.000 0.557 286 D N 0.845 121.137 120.400 -0.179 0.000 2.309 286 D HA 0.198 4.838 4.640 0.000 0.000 0.212 286 D C 2.650 178.898 176.300 -0.086 0.000 0.968 286 D CA 1.882 55.812 54.000 -0.117 0.000 0.882 286 D CB -0.606 40.178 40.800 -0.028 0.000 0.918 286 D HN 0.830 nan 8.370 nan 0.000 0.503 287 A N 0.504 123.265 122.820 -0.099 0.000 1.948 287 A HA -0.107 4.213 4.320 0.000 0.000 0.220 287 A C 2.190 179.759 177.584 -0.024 0.000 1.177 287 A CA 2.146 54.143 52.037 -0.066 0.000 0.636 287 A CB -0.444 18.530 19.000 -0.043 0.000 0.815 287 A HN 0.265 nan 8.150 nan 0.000 0.449 288 A N -1.475 121.280 122.820 -0.109 0.000 2.115 288 A HA 0.426 4.746 4.320 0.000 0.000 0.211 288 A C 0.548 178.230 177.584 0.164 0.000 1.169 288 A CA 0.928 52.967 52.037 0.004 0.000 0.787 288 A CB -0.091 18.897 19.000 -0.021 0.000 0.858 288 A HN 0.916 nan 8.150 nan 0.000 0.474 289 H N -2.591 116.588 119.070 0.182 0.000 3.129 289 H HA 0.628 5.184 4.556 0.000 0.000 0.342 289 H C -1.496 173.892 175.328 0.101 0.000 1.092 289 H CA -1.096 55.046 56.048 0.157 0.000 1.310 289 H CB 0.191 29.942 29.762 -0.018 0.000 1.932 289 H HN -0.075 nan 8.280 nan 0.000 0.507 290 I N 3.415 124.126 120.570 0.236 0.000 2.404 290 I HA 0.435 4.605 4.170 0.000 0.000 0.293 290 I C 0.183 176.321 176.117 0.035 0.000 0.992 290 I CA -1.016 60.314 61.300 0.050 0.000 1.149 290 I CB 1.671 39.571 38.000 -0.167 0.000 1.315 290 I HN 0.698 nan 8.210 nan 0.000 0.446 291 V N 4.959 124.872 119.914 -0.002 0.000 2.715 291 V HA 0.715 4.835 4.120 0.000 0.000 0.310 291 V C -2.560 173.482 176.094 -0.085 0.000 1.054 291 V CA -2.204 60.087 62.300 -0.015 0.000 0.928 291 V CB 1.547 33.364 31.823 -0.010 0.000 1.007 291 V HN 0.562 nan 8.190 nan 0.000 0.437 292 P HA 0.266 nan 4.420 nan 0.000 0.271 292 P C -2.201 174.897 177.300 -0.336 0.000 1.216 292 P CA -1.443 61.482 63.100 -0.292 0.000 0.776 292 P CB 0.577 32.043 31.700 -0.389 0.000 0.881 293 P HA -0.094 nan 4.420 nan 0.000 0.239 293 P C 1.050 178.259 177.300 -0.150 0.000 1.184 293 P CA 0.871 63.727 63.100 -0.408 0.000 0.760 293 P CB -0.456 30.874 31.700 -0.618 0.000 0.884 294 T N -0.136 114.354 114.554 -0.106 0.000 2.721 294 T HA -0.143 4.207 4.350 0.000 0.000 0.268 294 T C 1.952 176.753 174.700 0.168 0.000 1.038 294 T CA 1.967 64.200 62.100 0.222 0.000 1.145 294 T CB -0.911 67.960 68.868 0.007 0.000 0.858 294 T HN 0.278 nan 8.240 nan 0.000 0.459 295 G N -0.214 108.595 108.800 0.014 0.000 3.189 295 G HA2 0.425 4.385 3.960 0.000 0.000 0.225 295 G HA3 0.425 4.385 3.960 0.000 0.000 0.225 295 G C 0.817 175.774 174.900 0.094 0.000 1.159 295 G CA 0.261 45.392 45.100 0.051 0.000 0.763 295 G HN 0.759 nan 8.290 nan 0.000 0.549 296 A N 0.052 122.934 122.820 0.103 0.000 2.832 296 A HA -0.173 4.147 4.320 0.000 0.000 0.280 296 A C 1.714 179.299 177.584 0.001 0.000 1.464 296 A CA 1.525 53.592 52.037 0.050 0.000 0.804 296 A CB -1.519 17.481 19.000 -0.001 0.000 1.020 296 A HN 0.329 nan 8.150 nan 0.000 0.563 297 K N -1.069 119.347 120.400 0.025 0.000 2.361 297 K HA 0.120 4.440 4.320 0.000 0.000 0.194 297 K C 2.115 178.731 176.600 0.026 0.000 1.032 297 K CA 0.898 57.202 56.287 0.029 0.000 1.048 297 K CB -0.292 32.246 32.500 0.064 0.000 0.842 297 K HN 0.646 nan 8.250 nan 0.000 0.526 298 G N 1.869 110.684 108.800 0.025 0.000 2.459 298 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 298 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 298 G C 1.337 176.277 174.900 0.066 0.000 1.183 298 G CA 0.513 45.640 45.100 0.045 0.000 0.776 298 G HN 0.125 nan 8.290 nan 0.000 0.552 299 L N 0.961 122.217 121.223 0.056 0.000 2.291 299 L HA 0.059 4.400 4.340 0.000 0.000 0.214 299 L C 2.201 179.111 176.870 0.068 0.000 1.120 299 L CA 1.142 56.021 54.840 0.065 0.000 0.799 299 L CB -0.525 41.570 42.059 0.061 0.000 0.925 299 L HN 0.180 nan 8.230 nan 0.000 0.446 300 D N -0.546 119.886 120.400 0.053 0.000 2.117 300 D HA -0.174 4.466 4.640 0.000 0.000 0.197 300 D C 2.234 178.557 176.300 0.039 0.000 0.987 300 D CA 1.251 55.282 54.000 0.052 0.000 0.829 300 D CB 0.145 40.960 40.800 0.025 0.000 0.961 300 D HN 0.280 nan 8.370 nan 0.000 0.460 301 L N 0.005 121.245 121.223 0.027 0.000 2.109 301 L HA 0.003 4.343 4.340 0.000 0.000 0.207 301 L C 2.670 179.622 176.870 0.137 0.000 1.086 301 L CA 0.830 55.679 54.840 0.014 0.000 0.760 301 L CB -0.508 41.498 42.059 -0.087 0.000 0.910 301 L HN -0.013 nan 8.230 nan 0.000 0.437 302 A N 0.626 123.545 122.820 0.165 0.000 1.892 302 A HA -0.258 4.062 4.320 0.000 0.000 0.218 302 A C 2.560 180.210 177.584 0.110 0.000 1.188 302 A CA 2.097 54.214 52.037 0.133 0.000 0.631 302 A CB -0.796 18.261 19.000 0.094 0.000 0.822 302 A HN 0.401 nan 8.150 nan 0.000 0.447 303 A N 0.102 122.986 122.820 0.105 0.000 1.908 303 A HA -0.113 4.207 4.320 0.000 0.000 0.218 303 A C 2.517 180.190 177.584 0.149 0.000 1.181 303 A CA 2.561 54.675 52.037 0.128 0.000 0.627 303 A CB -0.965 18.127 19.000 0.154 0.000 0.818 303 A HN 0.977 nan 8.150 nan 0.000 0.445 304 S N 0.214 115.949 115.700 0.059 0.000 2.387 304 S HA -0.142 4.329 4.470 0.000 0.000 0.226 304 S C 1.424 175.998 174.600 -0.042 0.000 1.026 304 S CA 1.142 59.261 58.200 -0.135 0.000 0.972 304 S CB -0.537 62.338 63.200 -0.541 0.000 0.814 304 S HN 0.503 nan 8.310 nan 0.000 0.477 305 D N 1.949 122.364 120.400 0.026 0.000 2.106 305 D HA -0.083 4.557 4.640 0.000 0.000 0.191 305 D C 2.111 178.538 176.300 0.212 0.000 0.997 305 D CA 1.180 55.258 54.000 0.130 0.000 0.834 305 D CB -0.777 40.149 40.800 0.209 0.000 0.956 305 D HN 0.316 nan 8.370 nan 0.000 0.448 306 V N 0.464 120.476 119.914 0.163 0.000 2.358 306 V HA -0.196 3.925 4.120 0.000 0.000 0.246 306 V C 2.589 178.790 176.094 0.178 0.000 1.047 306 V CA 1.752 64.142 62.300 0.149 0.000 1.035 306 V CB -0.395 31.488 31.823 0.101 0.000 0.658 306 V HN 0.205 nan 8.190 nan 0.000 0.452 307 S N -0.574 115.240 115.700 0.190 0.000 2.368 307 S HA -0.223 4.247 4.470 0.000 0.000 0.225 307 S C 2.070 176.820 174.600 0.250 0.000 1.030 307 S CA 2.433 60.786 58.200 0.255 0.000 0.999 307 S CB -0.316 63.078 63.200 0.323 0.000 0.844 307 S HN 0.692 nan 8.310 nan 0.000 0.459 308 T N 2.293 116.960 114.554 0.188 0.000 2.812 308 T HA 0.028 4.378 4.350 0.000 0.000 0.264 308 T C 1.659 176.459 174.700 0.167 0.000 1.042 308 T CA 1.152 63.349 62.100 0.161 0.000 1.140 308 T CB -0.383 68.555 68.868 0.117 0.000 0.870 308 T HN 0.251 nan 8.240 nan 0.000 0.445 309 L N 0.632 121.974 121.223 0.199 0.000 2.027 309 L HA 0.008 4.348 4.340 0.000 0.000 0.206 309 L C 2.104 178.938 176.870 -0.061 0.000 1.074 309 L CA 1.660 56.472 54.840 -0.046 0.000 0.745 309 L CB -1.088 40.917 42.059 -0.090 0.000 0.898 309 L HN 0.325 nan 8.230 nan 0.000 0.433 310 Y N 0.585 120.856 120.300 -0.050 0.000 2.014 310 Y HA -0.360 4.190 4.550 0.000 0.000 0.270 310 Y C 2.784 178.666 175.900 -0.029 0.000 1.145 310 Y CA 2.265 60.345 58.100 -0.034 0.000 1.106 310 Y CB -0.615 37.847 38.460 0.004 0.000 0.968 310 Y HN 0.097 nan 8.280 nan 0.000 0.484 311 R N 0.235 120.596 120.500 -0.231 0.000 2.153 311 R HA -0.211 4.130 4.340 0.000 0.000 0.252 311 R C 2.266 178.441 176.300 -0.208 0.000 1.158 311 R CA 2.253 58.190 56.100 -0.272 0.000 0.975 311 R CB -0.784 29.491 30.300 -0.041 0.000 0.871 311 R HN 0.556 nan 8.270 nan 0.000 0.450 312 L N -0.738 120.391 121.223 -0.157 0.000 2.270 312 L HA -0.028 4.312 4.340 0.000 0.000 0.210 312 L C 1.920 178.650 176.870 -0.233 0.000 1.104 312 L CA 0.558 55.292 54.840 -0.176 0.000 0.804 312 L CB -0.214 41.736 42.059 -0.181 0.000 0.937 312 L HN 0.141 nan 8.230 nan 0.000 0.450 313 L N -0.748 120.323 121.223 -0.253 0.000 2.240 313 L HA -0.145 4.195 4.340 0.000 0.000 0.211 313 L C 2.407 179.262 176.870 -0.025 0.000 1.106 313 L CA 0.743 55.480 54.840 -0.172 0.000 0.793 313 L CB -0.219 41.779 42.059 -0.102 0.000 0.927 313 L HN 0.254 nan 8.230 nan 0.000 0.446 314 L N -0.235 120.890 121.223 -0.164 0.000 1.976 314 L HA -0.254 4.086 4.340 0.000 0.000 0.209 314 L C 2.671 179.502 176.870 -0.065 0.000 1.071 314 L CA 1.408 56.165 54.840 -0.139 0.000 0.746 314 L CB -0.183 41.678 42.059 -0.329 0.000 0.890 314 L HN 0.158 nan 8.230 nan 0.000 0.432 315 K N -0.039 120.294 120.400 -0.111 0.000 2.144 315 K HA -0.234 4.086 4.320 0.000 0.000 0.209 315 K C 1.897 178.457 176.600 -0.067 0.000 1.047 315 K CA 1.820 58.059 56.287 -0.079 0.000 0.927 315 K CB -0.520 31.927 32.500 -0.089 0.000 0.716 315 K HN 0.459 nan 8.250 nan 0.000 0.454 316 A N -1.162 121.597 122.820 -0.101 0.000 1.929 316 A HA -0.110 4.210 4.320 0.000 0.000 0.216 316 A C 1.916 179.403 177.584 -0.163 0.000 1.176 316 A CA 1.342 53.285 52.037 -0.155 0.000 0.628 316 A CB -0.532 18.294 19.000 -0.289 0.000 0.816 316 A HN 0.340 nan 8.150 nan 0.000 0.444 317 Y N -1.260 119.026 120.300 -0.024 0.000 2.205 317 Y HA 0.105 4.655 4.550 0.000 0.000 0.292 317 Y C 2.630 178.523 175.900 -0.012 0.000 1.119 317 Y CA 1.052 59.154 58.100 0.004 0.000 1.117 317 Y CB -0.279 38.186 38.460 0.009 0.000 1.037 317 Y HN 0.066 nan 8.280 nan 0.000 0.510 318 R N 0.467 121.042 120.500 0.126 0.000 2.096 318 R HA -0.156 4.184 4.340 0.000 0.000 0.235 318 R C 1.191 177.508 176.300 0.027 0.000 1.127 318 R CA 1.778 57.910 56.100 0.054 0.000 0.968 318 R CB -0.103 30.207 30.300 0.016 0.000 0.861 318 R HN 0.486 nan 8.270 nan 0.000 0.440 319 E N -1.871 118.335 120.200 0.010 0.000 2.498 319 E HA 0.110 4.460 4.350 0.000 0.000 0.203 319 E C 0.807 177.402 176.600 -0.009 0.000 1.013 319 E CA 0.340 56.738 56.400 -0.004 0.000 0.927 319 E CB 1.032 30.722 29.700 -0.017 0.000 1.012 319 E HN 0.490 nan 8.360 nan 0.000 0.482 320 G N 2.469 111.261 108.800 -0.013 0.000 2.270 320 G HA2 -0.389 3.571 3.960 0.000 0.000 0.268 320 G HA3 -0.389 3.571 3.960 0.000 0.000 0.268 320 G C 0.670 175.553 174.900 -0.029 0.000 0.982 320 G CA 0.374 45.461 45.100 -0.022 0.000 0.628 320 G HN 0.217 nan 8.290 nan 0.000 0.544 321 R N 1.196 121.678 120.500 -0.030 0.000 4.113 321 R HA 0.299 4.639 4.340 0.000 0.000 0.179 321 R C 1.868 178.141 176.300 -0.044 0.000 1.781 321 R CA 0.395 56.477 56.100 -0.030 0.000 1.402 321 R CB -0.363 29.921 30.300 -0.027 0.000 1.375 321 R HN 0.309 nan 8.270 nan 0.000 0.786 322 G N 1.274 110.049 108.800 -0.041 0.000 2.813 322 G HA2 -0.179 3.781 3.960 0.000 0.000 0.209 322 G HA3 -0.179 3.781 3.960 0.000 0.000 0.209 322 G C 1.335 176.231 174.900 -0.007 0.000 1.150 322 G CA -0.163 44.911 45.100 -0.042 0.000 0.785 322 G HN 0.483 nan 8.290 nan 0.000 0.535 323 E N 1.271 121.471 120.200 0.000 0.000 2.153 323 E HA -0.126 4.224 4.350 0.000 0.000 0.194 323 E C 2.197 178.808 176.600 0.018 0.000 0.988 323 E CA 0.522 56.932 56.400 0.017 0.000 0.811 323 E CB -0.643 29.064 29.700 0.012 0.000 0.746 323 E HN 0.471 nan 8.360 nan 0.000 0.466 324 L N 0.454 121.674 121.223 -0.005 0.000 2.191 324 L HA -0.076 4.264 4.340 0.000 0.000 0.212 324 L C 2.636 179.506 176.870 -0.000 0.000 1.103 324 L CA 0.585 55.422 54.840 -0.004 0.000 0.769 324 L CB -0.558 41.486 42.059 -0.024 0.000 0.908 324 L HN 0.061 nan 8.230 nan 0.000 0.438 325 L N -0.189 121.014 121.223 -0.033 0.000 2.549 325 L HA -0.146 4.195 4.340 0.000 0.000 0.230 325 L C 2.462 179.421 176.870 0.148 0.000 1.162 325 L CA 0.516 55.326 54.840 -0.050 0.000 0.834 325 L CB -0.338 41.608 42.059 -0.188 0.000 0.947 325 L HN 0.240 nan 8.230 nan 0.000 0.452 326 E N 0.048 120.334 120.200 0.144 0.000 2.371 326 E HA -0.061 4.289 4.350 0.000 0.000 0.194 326 E C 1.930 178.619 176.600 0.148 0.000 1.012 326 E CA 0.318 56.819 56.400 0.168 0.000 0.860 326 E CB 0.193 29.961 29.700 0.113 0.000 0.811 326 E HN 0.340 nan 8.360 nan 0.000 0.502 327 R N -0.235 120.333 120.500 0.113 0.000 2.316 327 R HA -0.098 4.242 4.340 0.000 0.000 0.202 327 R C 1.731 178.101 176.300 0.116 0.000 1.029 327 R CA 0.103 56.255 56.100 0.087 0.000 1.018 327 R CB -0.358 29.972 30.300 0.050 0.000 0.888 327 R HN 0.246 nan 8.270 nan 0.000 0.471 328 Y N 1.553 121.877 120.300 0.041 0.000 2.040 328 Y HA -0.339 4.212 4.550 0.000 0.000 0.275 328 Y C 2.357 178.297 175.900 0.068 0.000 1.171 328 Y CA 2.041 60.166 58.100 0.043 0.000 1.123 328 Y CB -0.465 38.046 38.460 0.085 0.000 0.963 328 Y HN -0.056 nan 8.280 nan 0.000 0.493 329 S N 0.209 115.918 115.700 0.015 0.000 2.359 329 S HA -0.239 4.231 4.470 0.000 0.000 0.224 329 S C 2.265 176.816 174.600 -0.081 0.000 1.035 329 S CA 1.260 59.412 58.200 -0.081 0.000 1.018 329 S CB -0.995 62.256 63.200 0.085 0.000 0.876 329 S HN 0.650 nan 8.310 nan 0.000 0.448 330 A N 1.100 123.911 122.820 -0.016 0.000 1.933 330 A HA -0.055 4.265 4.320 0.000 0.000 0.218 330 A C 2.077 179.631 177.584 -0.049 0.000 1.175 330 A CA 1.187 53.216 52.037 -0.013 0.000 0.628 330 A CB -0.665 18.341 19.000 0.010 0.000 0.814 330 A HN 0.491 nan 8.150 nan 0.000 0.444 331 I N -0.954 119.568 120.570 -0.079 0.000 2.202 331 I HA -0.289 3.881 4.170 0.000 0.000 0.242 331 I C 2.515 178.536 176.117 -0.160 0.000 1.091 331 I CA 1.098 62.339 61.300 -0.098 0.000 1.368 331 I CB -0.381 37.573 38.000 -0.077 0.000 1.058 331 I HN 0.383 nan 8.210 nan 0.000 0.410 332 C N 0.603 119.745 119.300 -0.265 0.000 2.432 332 C HA -0.134 4.326 4.460 0.000 0.000 0.277 332 C C 2.705 177.575 174.990 -0.200 0.000 1.249 332 C CA 0.581 59.427 59.018 -0.286 0.000 1.725 332 C CB -0.975 26.488 27.740 -0.463 0.000 2.028 332 C HN 0.439 nan 8.230 nan 0.000 0.477 333 L N 0.180 121.321 121.223 -0.137 0.000 2.131 333 L HA -0.148 4.192 4.340 0.000 0.000 0.210 333 L C 2.822 179.698 176.870 0.009 0.000 1.092 333 L CA 1.284 56.082 54.840 -0.070 0.000 0.759 333 L CB -0.605 41.475 42.059 0.034 0.000 0.903 333 L HN 0.366 nan 8.230 nan 0.000 0.435 334 R N -0.435 120.061 120.500 -0.006 0.000 2.091 334 R HA -0.167 4.173 4.340 0.000 0.000 0.238 334 R C 2.463 178.750 176.300 -0.021 0.000 1.136 334 R CA 1.405 57.510 56.100 0.009 0.000 0.959 334 R CB -0.238 30.050 30.300 -0.020 0.000 0.856 334 R HN 0.291 nan 8.270 nan 0.000 0.437 335 R N 0.284 120.727 120.500 -0.095 0.000 2.090 335 R HA 0.003 4.343 4.340 0.000 0.000 0.228 335 R C 2.284 178.486 176.300 -0.163 0.000 1.110 335 R CA 0.961 56.984 56.100 -0.128 0.000 0.973 335 R CB -0.140 30.040 30.300 -0.200 0.000 0.869 335 R HN 0.239 nan 8.270 nan 0.000 0.440 336 I N -0.869 119.551 120.570 -0.250 0.000 2.142 336 I HA -0.298 3.872 4.170 0.000 0.000 0.240 336 I C 1.922 177.836 176.117 -0.338 0.000 1.078 336 I CA 1.586 62.645 61.300 -0.401 0.000 1.343 336 I CB -0.353 37.309 38.000 -0.563 0.000 1.046 336 I HN 0.255 nan 8.210 nan 0.000 0.405 337 W N 1.488 122.705 121.300 -0.138 0.000 2.363 337 W HA -0.153 4.507 4.660 0.000 0.000 0.296 337 W C 2.596 179.086 176.519 -0.048 0.000 1.212 337 W CA 0.788 58.067 57.345 -0.110 0.000 1.260 337 W CB -0.156 29.215 29.460 -0.148 0.000 1.131 337 W HN -0.023 nan 8.180 nan 0.000 0.530 338 K N -0.079 120.405 120.400 0.139 0.000 2.097 338 K HA -0.108 4.212 4.320 0.000 0.000 0.206 338 K C 2.213 178.896 176.600 0.138 0.000 1.049 338 K CA 1.422 57.781 56.287 0.120 0.000 0.933 338 K CB -0.544 31.989 32.500 0.056 0.000 0.717 338 K HN 0.110 nan 8.250 nan 0.000 0.442 339 A N 1.538 124.402 122.820 0.073 0.000 1.968 339 A HA -0.125 4.195 4.320 0.000 0.000 0.217 339 A C 1.872 179.536 177.584 0.133 0.000 1.169 339 A CA 1.050 53.152 52.037 0.109 0.000 0.638 339 A CB -0.136 18.869 19.000 0.008 0.000 0.812 339 A HN 0.165 nan 8.150 nan 0.000 0.446 340 E N -0.321 119.914 120.200 0.058 0.000 2.106 340 E HA -0.179 4.172 4.350 0.000 0.000 0.192 340 E C 2.197 178.965 176.600 0.280 0.000 0.984 340 E CA 0.833 57.289 56.400 0.094 0.000 0.806 340 E CB -0.228 29.427 29.700 -0.074 0.000 0.750 340 E HN 0.626 nan 8.360 nan 0.000 0.458 341 R N 0.080 120.785 120.500 0.341 0.000 2.073 341 R HA -0.120 4.220 4.340 0.000 0.000 0.229 341 R C 2.282 178.904 176.300 0.537 0.000 1.120 341 R CA 0.781 57.169 56.100 0.481 0.000 0.967 341 R CB -0.350 30.171 30.300 0.368 0.000 0.862 341 R HN 0.083 nan 8.270 nan 0.000 0.436 342 F N 1.561 121.662 119.950 0.252 0.000 2.095 342 F HA -0.195 4.332 4.527 0.000 0.000 0.298 342 F C 2.269 178.193 175.800 0.206 0.000 1.104 342 F CA 1.929 60.052 58.000 0.205 0.000 1.232 342 F CB -0.512 38.553 39.000 0.109 0.000 0.987 342 F HN -0.029 nan 8.300 nan 0.000 0.475 343 S N -0.525 115.193 115.700 0.031 0.000 2.382 343 S HA -0.256 4.214 4.470 0.000 0.000 0.228 343 S C 1.609 176.183 174.600 -0.045 0.000 1.027 343 S CA 1.340 59.492 58.200 -0.080 0.000 0.991 343 S CB -1.002 62.217 63.200 0.032 0.000 0.823 343 S HN 0.740 nan 8.310 nan 0.000 0.469 344 W N 1.106 122.420 121.300 0.024 0.000 2.379 344 W HA -0.124 4.536 4.660 0.000 0.000 0.307 344 W C 1.972 178.509 176.519 0.031 0.000 1.200 344 W CA 1.026 58.427 57.345 0.093 0.000 1.297 344 W CB -0.801 28.772 29.460 0.189 0.000 1.140 344 W HN 0.373 nan 8.180 nan 0.000 0.507 345 W N 1.277 122.061 121.300 -0.859 0.000 2.333 345 W HA -0.302 4.358 4.660 0.000 0.000 0.316 345 W C 2.367 178.482 176.519 -0.673 0.000 1.215 345 W CA 3.095 59.843 57.345 -0.994 0.000 1.278 345 W CB -0.847 28.299 29.460 -0.523 0.000 1.154 345 W HN -0.175 nan 8.180 nan 0.000 0.486 346 M N 0.157 119.351 119.600 -0.677 0.000 2.088 346 M HA -0.256 4.224 4.480 0.000 0.000 0.256 346 M C 1.903 177.881 176.300 -0.537 0.000 1.071 346 M CA 2.597 57.487 55.300 -0.683 0.000 1.097 346 M CB -1.968 30.273 32.600 -0.598 0.000 1.315 346 M HN 0.012 nan 8.290 nan 0.000 0.406 347 T N 0.737 115.035 114.554 -0.428 0.000 2.684 347 T HA -0.118 4.233 4.350 0.000 0.000 0.267 347 T C 1.889 176.500 174.700 -0.148 0.000 1.036 347 T CA 2.255 64.181 62.100 -0.290 0.000 1.148 347 T CB -0.381 68.216 68.868 -0.451 0.000 0.863 347 T HN 0.629 nan 8.240 nan 0.000 0.436 348 S N 1.470 116.970 115.700 -0.333 0.000 2.461 348 S HA -0.034 4.436 4.470 0.000 0.000 0.228 348 S C 2.208 176.651 174.600 -0.260 0.000 1.005 348 S CA 0.835 58.950 58.200 -0.141 0.000 0.942 348 S CB -0.584 62.355 63.200 -0.434 0.000 0.776 348 S HN 0.478 nan 8.310 nan 0.000 0.514 349 V N -0.904 118.667 119.914 -0.571 0.000 2.788 349 V HA 0.310 4.430 4.120 0.000 0.000 0.251 349 V C 1.993 177.908 176.094 -0.299 0.000 1.068 349 V CA 0.787 62.767 62.300 -0.534 0.000 1.090 349 V CB -0.842 30.416 31.823 -0.942 0.000 0.710 349 V HN 0.479 nan 8.190 nan 0.000 0.467 350 L N -0.828 120.237 121.223 -0.263 0.000 2.513 350 L HA 0.363 4.703 4.340 0.000 0.000 0.222 350 L C 0.843 177.588 176.870 -0.209 0.000 1.096 350 L CA 0.100 54.829 54.840 -0.185 0.000 0.857 350 L CB -0.238 41.694 42.059 -0.212 0.000 1.026 350 L HN 0.381 nan 8.230 nan 0.000 0.469 351 H N -0.475 118.455 119.070 -0.234 0.000 2.496 351 H HA 0.418 4.974 4.556 0.000 0.000 0.342 351 H C -0.074 175.154 175.328 -0.168 0.000 1.170 351 H CA -0.733 55.085 56.048 -0.383 0.000 1.274 351 H CB 0.866 30.051 29.762 -0.963 0.000 1.538 351 H HN -0.169 nan 8.280 nan 0.000 0.542 352 R N 1.636 122.079 120.500 -0.094 0.000 2.265 352 R HA 0.296 4.636 4.340 0.000 0.000 0.319 352 R C -1.873 174.442 176.300 0.024 0.000 1.006 352 R CA -0.363 55.766 56.100 0.049 0.000 0.880 352 R CB -0.273 30.055 30.300 0.046 0.000 1.077 352 R HN 0.407 nan 8.270 nan 0.000 0.454 353 F N 5.547 125.590 119.950 0.155 0.000 2.421 353 F HA 0.462 4.990 4.527 0.000 0.000 0.337 353 F C -1.590 174.306 175.800 0.160 0.000 1.105 353 F CA -2.354 55.772 58.000 0.211 0.000 1.049 353 F CB 1.767 40.882 39.000 0.191 0.000 1.139 353 F HN 0.538 nan 8.300 nan 0.000 0.479 354 P HA 0.041 nan 4.420 nan 0.000 0.264 354 P C -0.786 176.634 177.300 0.201 0.000 1.193 354 P CA 0.303 63.533 63.100 0.217 0.000 0.763 354 P CB 0.287 32.098 31.700 0.184 0.000 0.810 355 D N 0.401 120.891 120.400 0.151 0.000 2.697 355 D HA -0.141 4.500 4.640 0.000 0.000 0.235 355 D C -0.539 175.837 176.300 0.126 0.000 1.167 355 D CA 1.055 55.128 54.000 0.122 0.000 0.656 355 D CB -2.099 38.762 40.800 0.101 0.000 1.025 355 D HN 0.280 nan 8.370 nan 0.000 0.419 356 T N 1.365 116.005 114.554 0.144 0.000 2.851 356 T HA 0.301 4.651 4.350 0.000 0.000 0.298 356 T C 0.609 175.372 174.700 0.104 0.000 0.977 356 T CA -0.597 61.579 62.100 0.128 0.000 1.126 356 T CB 1.185 70.139 68.868 0.144 0.000 0.916 356 T HN 0.243 nan 8.240 nan 0.000 0.529 357 D N 1.822 122.283 120.400 0.102 0.000 2.388 357 D HA 0.473 5.114 4.640 0.000 0.000 0.254 357 D C 1.369 177.735 176.300 0.111 0.000 1.111 357 D CA -0.773 53.289 54.000 0.104 0.000 0.993 357 D CB 0.529 41.394 40.800 0.108 0.000 1.118 357 D HN 0.380 nan 8.370 nan 0.000 0.502 358 A N 0.574 123.458 122.820 0.107 0.000 1.915 358 A HA -0.265 4.055 4.320 0.000 0.000 0.220 358 A C 1.926 179.578 177.584 0.113 0.000 1.198 358 A CA 1.904 54.002 52.037 0.100 0.000 0.647 358 A CB -1.281 17.779 19.000 0.101 0.000 0.825 358 A HN 0.612 nan 8.150 nan 0.000 0.456 359 F N 1.300 121.268 119.950 0.030 0.000 2.095 359 F HA -0.176 4.351 4.527 0.000 0.000 0.298 359 F C 2.615 178.432 175.800 0.029 0.000 1.104 359 F CA 2.028 60.045 58.000 0.028 0.000 1.232 359 F CB -0.363 38.651 39.000 0.025 0.000 0.987 359 F HN 0.213 nan 8.300 nan 0.000 0.475 360 S N -0.304 115.405 115.700 0.015 0.000 2.387 360 S HA -0.183 4.287 4.470 0.000 0.000 0.226 360 S C 1.775 176.314 174.600 -0.100 0.000 1.026 360 S CA 1.050 59.204 58.200 -0.077 0.000 0.972 360 S CB -0.347 62.873 63.200 0.034 0.000 0.814 360 S HN 0.474 nan 8.310 nan 0.000 0.477 361 Q N 0.889 120.666 119.800 -0.039 0.000 2.077 361 Q HA -0.076 4.264 4.340 0.000 0.000 0.206 361 Q C 2.431 178.391 176.000 -0.067 0.000 0.989 361 Q CA 1.193 56.981 55.803 -0.025 0.000 0.853 361 Q CB -0.107 28.638 28.738 0.012 0.000 0.907 361 Q HN 0.213 nan 8.270 nan 0.000 0.418 362 R N 0.193 120.625 120.500 -0.114 0.000 2.081 362 R HA -0.097 4.243 4.340 0.000 0.000 0.235 362 R C 2.155 178.343 176.300 -0.187 0.000 1.131 362 R CA 0.997 57.017 56.100 -0.134 0.000 0.960 362 R CB -0.465 29.744 30.300 -0.152 0.000 0.856 362 R HN 0.317 nan 8.270 nan 0.000 0.436 363 I N 1.237 121.604 120.570 -0.337 0.000 2.179 363 I HA -0.288 3.882 4.170 0.000 0.000 0.242 363 I C 2.590 178.633 176.117 -0.123 0.000 1.088 363 I CA 1.264 62.403 61.300 -0.270 0.000 1.357 363 I CB -1.163 36.630 38.000 -0.345 0.000 1.051 363 I HN 0.307 nan 8.210 nan 0.000 0.409 364 Q N 0.670 120.400 119.800 -0.118 0.000 2.096 364 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 364 Q C 2.279 178.229 176.000 -0.083 0.000 0.982 364 Q CA 2.042 57.785 55.803 -0.101 0.000 0.850 364 Q CB -0.140 28.547 28.738 -0.086 0.000 0.901 364 Q HN 0.548 nan 8.270 nan 0.000 0.422 365 Q N -0.698 119.076 119.800 -0.043 0.000 2.119 365 Q HA -0.131 4.209 4.340 0.000 0.000 0.201 365 Q C 1.753 177.760 176.000 0.012 0.000 0.972 365 Q CA 1.831 57.635 55.803 0.002 0.000 0.847 365 Q CB 0.076 28.854 28.738 0.067 0.000 0.903 365 Q HN 0.413 nan 8.270 nan 0.000 0.433 366 T N 1.301 115.867 114.554 0.019 0.000 2.821 366 T HA -0.122 4.229 4.350 0.000 0.000 0.267 366 T C 1.430 176.201 174.700 0.119 0.000 1.046 366 T CA 1.086 63.222 62.100 0.060 0.000 1.139 366 T CB -0.118 68.760 68.868 0.017 0.000 0.871 366 T HN 0.327 nan 8.240 nan 0.000 0.454 367 E N 1.116 121.392 120.200 0.127 0.000 2.065 367 E HA -0.127 4.223 4.350 0.000 0.000 0.201 367 E C 2.274 179.080 176.600 0.343 0.000 1.016 367 E CA 1.098 57.687 56.400 0.315 0.000 0.818 367 E CB -0.470 29.345 29.700 0.192 0.000 0.749 367 E HN 0.459 nan 8.360 nan 0.000 0.453 368 L N 0.792 122.006 121.223 -0.016 0.000 2.056 368 L HA -0.187 4.153 4.340 0.000 0.000 0.207 368 L C 2.370 179.062 176.870 -0.298 0.000 1.078 368 L CA 1.218 55.864 54.840 -0.322 0.000 0.749 368 L CB -0.311 41.230 42.059 -0.864 0.000 0.901 368 L HN 0.119 nan 8.230 nan 0.000 0.433 369 E N -1.037 119.110 120.200 -0.088 0.000 2.106 369 E HA -0.252 4.098 4.350 0.000 0.000 0.192 369 E C 1.922 178.602 176.600 0.133 0.000 0.984 369 E CA 1.240 57.726 56.400 0.144 0.000 0.806 369 E CB -0.239 29.596 29.700 0.224 0.000 0.750 369 E HN 0.426 nan 8.360 nan 0.000 0.458 370 Y N 0.744 121.063 120.300 0.032 0.000 2.092 370 Y HA -0.289 4.262 4.550 0.000 0.000 0.282 370 Y C 1.919 177.766 175.900 -0.088 0.000 1.126 370 Y CA 1.567 59.636 58.100 -0.051 0.000 1.111 370 Y CB -0.703 37.677 38.460 -0.134 0.000 0.987 370 Y HN -0.034 nan 8.280 nan 0.000 0.489 371 Y N -0.687 119.450 120.300 -0.272 0.000 2.256 371 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 371 Y C 2.188 177.955 175.900 -0.222 0.000 1.155 371 Y CA 1.159 59.064 58.100 -0.324 0.000 1.203 371 Y CB -0.392 38.083 38.460 0.025 0.000 0.980 371 Y HN 0.189 nan 8.280 nan 0.000 0.530 372 L N -1.549 119.680 121.223 0.011 0.000 2.492 372 L HA 0.107 4.447 4.340 0.000 0.000 0.223 372 L C 2.107 178.977 176.870 -0.000 0.000 1.132 372 L CA 1.314 56.169 54.840 0.026 0.000 0.850 372 L CB -0.942 41.167 42.059 0.084 0.000 0.966 372 L HN 0.193 nan 8.230 nan 0.000 0.454 373 G N -2.316 106.449 108.800 -0.059 0.000 3.192 373 G HA2 0.094 4.054 3.960 0.000 0.000 0.239 373 G HA3 0.094 4.054 3.960 0.000 0.000 0.239 373 G C 0.325 175.170 174.900 -0.092 0.000 1.084 373 G CA 0.372 45.451 45.100 -0.034 0.000 0.784 373 G HN 0.263 nan 8.290 nan 0.000 0.540 374 S N -0.041 115.533 115.700 -0.210 0.000 2.478 374 S HA 0.353 4.823 4.470 0.000 0.000 0.312 374 S C 0.970 175.470 174.600 -0.168 0.000 1.094 374 S CA -0.435 57.630 58.200 -0.224 0.000 1.081 374 S CB 1.594 64.506 63.200 -0.479 0.000 1.007 374 S HN 0.067 nan 8.310 nan 0.000 0.475 375 E N 3.555 123.702 120.200 -0.089 0.000 2.114 375 E HA -0.199 4.151 4.350 0.000 0.000 0.199 375 E C 2.083 178.646 176.600 -0.062 0.000 1.008 375 E CA 1.819 58.184 56.400 -0.059 0.000 0.810 375 E CB -0.478 29.203 29.700 -0.033 0.000 0.739 375 E HN 0.808 nan 8.360 nan 0.000 0.456 376 A N 0.726 123.504 122.820 -0.070 0.000 1.872 376 A HA -0.009 4.311 4.320 0.000 0.000 0.214 376 A C 2.499 180.034 177.584 -0.082 0.000 1.187 376 A CA 1.772 53.778 52.037 -0.052 0.000 0.614 376 A CB -1.040 17.947 19.000 -0.023 0.000 0.826 376 A HN 0.338 nan 8.150 nan 0.000 0.442 377 G N 0.267 108.934 108.800 -0.222 0.000 2.514 377 G HA2 -0.261 3.700 3.960 0.000 0.000 0.217 377 G HA3 -0.261 3.700 3.960 0.000 0.000 0.217 377 G C 1.566 176.440 174.900 -0.044 0.000 1.198 377 G CA 1.224 46.128 45.100 -0.327 0.000 0.780 377 G HN 0.423 nan 8.290 nan 0.000 0.565 378 L N 0.803 121.981 121.223 -0.075 0.000 2.013 378 L HA -0.180 4.160 4.340 0.000 0.000 0.212 378 L C 3.421 180.294 176.870 0.005 0.000 1.073 378 L CA 1.303 56.140 54.840 -0.004 0.000 0.753 378 L CB -0.486 41.562 42.059 -0.019 0.000 0.890 378 L HN 0.327 nan 8.230 nan 0.000 0.432 379 A N -0.131 122.682 122.820 -0.013 0.000 2.019 379 A HA -0.207 4.113 4.320 0.000 0.000 0.219 379 A C 2.425 179.998 177.584 -0.019 0.000 1.164 379 A CA 2.070 54.100 52.037 -0.012 0.000 0.644 379 A CB -0.878 18.113 19.000 -0.015 0.000 0.805 379 A HN 0.581 nan 8.150 nan 0.000 0.449 380 T N -1.651 112.898 114.554 -0.008 0.000 2.821 380 T HA -0.069 4.281 4.350 0.000 0.000 0.267 380 T C 1.755 176.405 174.700 -0.083 0.000 1.046 380 T CA 1.437 63.515 62.100 -0.037 0.000 1.139 380 T CB -0.530 68.336 68.868 -0.003 0.000 0.871 380 T HN 0.290 nan 8.240 nan 0.000 0.454 381 I N 2.254 122.812 120.570 -0.022 0.000 2.163 381 I HA 0.012 4.183 4.170 0.000 0.000 0.240 381 I C 3.203 179.331 176.117 0.018 0.000 1.081 381 I CA 1.231 62.579 61.300 0.079 0.000 1.353 381 I CB -0.719 37.389 38.000 0.181 0.000 1.054 381 I HN 0.337 nan 8.210 nan 0.000 0.407 382 A N 1.285 124.117 122.820 0.019 0.000 1.851 382 A HA -0.278 4.042 4.320 0.000 0.000 0.216 382 A C 2.271 179.854 177.584 -0.002 0.000 1.195 382 A CA 2.155 54.211 52.037 0.032 0.000 0.622 382 A CB -1.070 17.942 19.000 0.019 0.000 0.831 382 A HN 0.628 nan 8.150 nan 0.000 0.444 383 E N -0.510 119.662 120.200 -0.047 0.000 2.209 383 E HA -0.223 4.127 4.350 0.000 0.000 0.196 383 E C 1.527 178.031 176.600 -0.159 0.000 0.993 383 E CA 1.374 57.732 56.400 -0.070 0.000 0.819 383 E CB -0.440 29.223 29.700 -0.062 0.000 0.745 383 E HN 0.619 nan 8.360 nan 0.000 0.477 384 N N -0.362 118.141 118.700 -0.329 0.000 2.333 384 N HA -0.096 4.644 4.740 0.000 0.000 0.178 384 N C 1.441 176.551 175.510 -0.667 0.000 1.018 384 N CA 0.778 53.423 53.050 -0.675 0.000 0.882 384 N CB -0.135 37.503 38.487 -1.414 0.000 0.984 384 N HN 0.248 nan 8.380 nan 0.000 0.434 385 Y N 1.935 121.940 120.300 -0.491 0.000 2.242 385 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 385 Y C 2.190 178.073 175.900 -0.028 0.000 1.137 385 Y CA 1.030 59.062 58.100 -0.112 0.000 1.181 385 Y CB 0.038 38.532 38.460 0.057 0.000 0.989 385 Y HN -0.120 nan 8.280 nan 0.000 0.527 386 V N -1.973 117.986 119.914 0.074 0.000 3.623 386 V HA 0.434 4.554 4.120 0.000 0.000 0.271 386 V C 0.763 176.860 176.094 0.005 0.000 1.248 386 V CA 0.369 62.709 62.300 0.067 0.000 1.156 386 V CB -0.988 30.887 31.823 0.087 0.000 0.870 386 V HN 0.526 nan 8.190 nan 0.000 0.453 387 G N 0.923 109.696 108.800 -0.045 0.000 3.172 387 G HA2 -0.048 3.912 3.960 0.000 0.000 0.686 387 G HA3 -0.048 3.912 3.960 0.000 0.000 0.686 387 G C -0.844 174.052 174.900 -0.006 0.000 1.009 387 G CA -0.465 44.621 45.100 -0.022 0.000 0.787 387 G HN 0.299 nan 8.290 nan 0.000 0.559 388 L N 3.215 124.429 121.223 -0.015 0.000 2.474 388 L HA 0.414 4.754 4.340 0.000 0.000 0.259 388 L C -0.889 176.025 176.870 0.072 0.000 1.232 388 L CA -1.464 53.379 54.840 0.004 0.000 0.821 388 L CB -0.666 41.384 42.059 -0.014 0.000 1.108 388 L HN 0.488 nan 8.230 nan 0.000 0.495 389 P HA -0.010 nan 4.420 nan 0.000 0.269 389 P C -0.865 176.573 177.300 0.230 0.000 1.211 389 P CA 0.169 63.342 63.100 0.122 0.000 0.781 389 P CB 0.211 31.952 31.700 0.069 0.000 0.877 390 Y N 0.216 120.512 120.300 -0.008 0.000 2.316 390 Y HA 0.255 4.805 4.550 0.000 0.000 0.324 390 Y C 1.174 177.072 175.900 -0.004 0.000 1.267 390 Y CA -0.384 57.714 58.100 -0.004 0.000 1.311 390 Y CB 0.349 38.811 38.460 0.004 0.000 1.267 390 Y HN 0.356 nan 8.280 nan 0.000 0.516 391 E N 1.070 121.330 120.200 0.100 0.000 2.313 391 E HA 0.120 4.471 4.350 0.000 0.000 0.272 391 E C -0.622 176.015 176.600 0.061 0.000 1.038 391 E CA -0.520 55.907 56.400 0.045 0.000 0.863 391 E CB 0.572 30.260 29.700 -0.020 0.000 1.060 391 E HN 0.370 nan 8.360 nan 0.000 0.402 392 E N 1.992 122.217 120.200 0.041 0.000 2.442 392 E HA -0.056 4.294 4.350 0.000 0.000 0.262 392 E C 0.478 177.093 176.600 0.025 0.000 1.004 392 E CA 0.458 56.878 56.400 0.034 0.000 0.928 392 E CB 0.593 30.306 29.700 0.022 0.000 0.937 392 E HN 0.399 nan 8.360 nan 0.000 0.446 393 I N 1.218 121.803 120.570 0.026 0.000 3.194 393 I HA 0.070 4.240 4.170 0.000 0.000 0.271 393 I C 0.845 176.969 176.117 0.011 0.000 1.150 393 I CA 0.506 61.817 61.300 0.019 0.000 1.440 393 I CB -0.103 37.911 38.000 0.023 0.000 1.276 393 I HN 0.514 nan 8.210 nan 0.000 0.457 394 E N 0.000 120.206 120.200 0.010 0.000 2.725 394 E HA 0.000 4.350 4.350 0.000 0.000 0.291 394 E CA 0.000 56.404 56.400 0.006 0.000 0.976 394 E CB 0.000 29.700 29.700 0.001 0.000 0.812 394 E HN 0.000 nan 8.360 nan 0.000 0.440