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 1cj4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERTTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREASGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLTEK VEDWSDERFW TELKARLPAE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY EE 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 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.655 32.600 0.091 0.000 1.302 2 K N 0.535 120.969 120.400 0.057 0.000 2.477 2 K HA 0.927 5.247 4.320 0.000 0.000 0.255 2 K C -1.586 175.046 176.600 0.055 0.000 0.952 2 K CA -0.016 56.305 56.287 0.056 0.000 0.826 2 K CB 2.897 35.420 32.500 0.037 0.000 1.331 2 K HN 0.940 nan 8.250 nan 0.000 0.437 3 T N 0.484 115.073 114.554 0.058 0.000 2.711 3 T HA 0.269 4.619 4.350 0.000 0.000 0.302 3 T C -0.340 174.394 174.700 0.057 0.000 1.373 3 T CA -0.315 61.814 62.100 0.049 0.000 1.000 3 T CB 1.322 70.220 68.868 0.050 0.000 1.483 3 T HN 0.601 nan 8.240 nan 0.000 0.499 4 Q N -0.185 119.639 119.800 0.040 0.000 2.107 4 Q HA 0.300 4.640 4.340 0.000 0.000 0.195 4 Q C -0.023 176.083 176.000 0.176 0.000 0.964 4 Q CA 0.758 56.607 55.803 0.077 0.000 0.833 4 Q CB 0.393 29.051 28.738 -0.132 0.000 0.910 4 Q HN 0.363 nan 8.270 nan 0.000 0.465 5 V N 1.225 121.217 119.914 0.130 0.000 2.378 5 V HA 0.519 4.639 4.120 0.000 0.000 0.288 5 V C -0.746 175.413 176.094 0.108 0.000 1.016 5 V CA -0.769 61.639 62.300 0.181 0.000 0.840 5 V CB 1.237 33.166 31.823 0.176 0.000 0.994 5 V HN 0.216 nan 8.190 nan 0.000 0.431 6 A N 6.675 129.561 122.820 0.110 0.000 2.301 6 A HA 0.841 5.161 4.320 0.000 0.000 0.298 6 A C -0.492 177.117 177.584 0.042 0.000 1.185 6 A CA -0.317 51.754 52.037 0.056 0.000 0.830 6 A CB 0.256 19.291 19.000 0.059 0.000 1.112 6 A HN 0.791 nan 8.150 nan 0.000 0.508 7 I N 3.815 124.383 120.570 -0.005 0.000 2.389 7 I HA 0.276 4.446 4.170 0.000 0.000 0.288 7 I C -0.757 175.325 176.117 -0.059 0.000 0.999 7 I CA -0.596 60.695 61.300 -0.016 0.000 1.129 7 I CB 1.639 39.627 38.000 -0.020 0.000 1.288 7 I HN 0.406 nan 8.210 nan 0.000 0.444 8 I N 5.287 125.829 120.570 -0.046 0.000 2.304 8 I HA 0.560 4.730 4.170 0.000 0.000 0.291 8 I C 0.649 176.730 176.117 -0.061 0.000 1.018 8 I CA -0.395 60.862 61.300 -0.071 0.000 1.260 8 I CB 0.180 38.147 38.000 -0.054 0.000 1.390 8 I HN 0.817 nan 8.210 nan 0.000 0.475 9 G N 4.711 113.461 108.800 -0.084 0.000 3.355 9 G HA2 0.162 4.123 3.960 0.000 0.000 0.686 9 G HA3 0.162 4.123 3.960 0.000 0.000 0.686 9 G C -0.248 174.617 174.900 -0.059 0.000 1.097 9 G CA -0.389 44.676 45.100 -0.059 0.000 0.881 9 G HN 1.009 nan 8.290 nan 0.000 0.550 10 A N 1.822 124.609 122.820 -0.055 0.000 3.181 10 A HA 0.775 5.095 4.320 0.000 0.000 0.293 10 A C 1.333 178.941 177.584 0.040 0.000 1.346 10 A CA 1.081 53.098 52.037 -0.033 0.000 1.018 10 A CB -0.234 18.710 19.000 -0.094 0.000 1.093 10 A HN 2.069 nan 8.150 nan 0.000 0.629 11 G N 0.047 108.867 108.800 0.034 0.000 2.531 11 G HA2 0.479 4.439 3.960 0.000 0.000 0.281 11 G HA3 0.479 4.439 3.960 0.000 0.000 0.281 11 G C -0.907 174.017 174.900 0.040 0.000 1.382 11 G CA -0.923 44.207 45.100 0.050 0.000 1.045 11 G HN 0.117 nan 8.290 nan 0.000 0.533 12 P HA -0.109 nan 4.420 nan 0.000 0.216 12 P C 1.941 179.262 177.300 0.035 0.000 1.150 12 P CA 1.531 64.654 63.100 0.039 0.000 0.837 12 P CB 0.095 31.821 31.700 0.043 0.000 0.786 13 S N 0.261 115.983 115.700 0.036 0.000 2.351 13 S HA -0.119 4.351 4.470 0.000 0.000 0.220 13 S C 2.354 176.969 174.600 0.025 0.000 1.035 13 S CA 1.884 60.106 58.200 0.036 0.000 1.031 13 S CB -1.469 61.753 63.200 0.037 0.000 0.928 13 S HN 0.333 nan 8.310 nan 0.000 0.433 14 G N 1.165 109.974 108.800 0.014 0.000 2.418 14 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 14 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 14 G C 1.378 176.273 174.900 -0.008 0.000 1.158 14 G CA 0.627 45.726 45.100 -0.001 0.000 0.771 14 G HN 0.418 nan 8.290 nan 0.000 0.545 15 L N -0.423 120.799 121.223 -0.002 0.000 2.056 15 L HA 0.005 4.345 4.340 0.000 0.000 0.207 15 L C 2.656 179.521 176.870 -0.008 0.000 1.078 15 L CA 0.453 55.291 54.840 -0.005 0.000 0.749 15 L CB -0.378 41.689 42.059 0.014 0.000 0.901 15 L HN 0.226 nan 8.230 nan 0.000 0.433 16 L N -0.280 120.943 121.223 -0.000 0.000 2.056 16 L HA -0.180 4.160 4.340 0.000 0.000 0.207 16 L C 2.268 179.114 176.870 -0.041 0.000 1.078 16 L CA 1.575 56.407 54.840 -0.013 0.000 0.749 16 L CB -0.535 41.529 42.059 0.009 0.000 0.901 16 L HN 0.129 nan 8.230 nan 0.000 0.433 17 L N -0.169 121.044 121.223 -0.017 0.000 2.046 17 L HA 0.016 4.356 4.340 0.000 0.000 0.208 17 L C 2.302 179.160 176.870 -0.020 0.000 1.077 17 L CA 2.104 56.936 54.840 -0.014 0.000 0.747 17 L CB -1.407 40.665 42.059 0.022 0.000 0.896 17 L HN 0.292 nan 8.230 nan 0.000 0.432 18 G N -1.581 107.212 108.800 -0.012 0.000 2.422 18 G HA2 -0.295 3.666 3.960 0.000 0.000 0.218 18 G HA3 -0.295 3.666 3.960 0.000 0.000 0.218 18 G C 1.502 176.402 174.900 -0.000 0.000 1.140 18 G CA 0.784 45.882 45.100 -0.004 0.000 0.775 18 G HN 0.448 nan 8.290 nan 0.000 0.545 19 Q N 0.088 119.870 119.800 -0.029 0.000 2.049 19 Q HA 0.136 4.476 4.340 0.000 0.000 0.198 19 Q C 2.565 178.536 176.000 -0.048 0.000 0.971 19 Q CA 0.887 56.675 55.803 -0.025 0.000 0.833 19 Q CB -0.437 28.278 28.738 -0.038 0.000 0.896 19 Q HN 0.473 nan 8.270 nan 0.000 0.434 20 L N -0.324 120.796 121.223 -0.172 0.000 1.989 20 L HA -0.228 4.112 4.340 0.000 0.000 0.211 20 L C 2.353 179.093 176.870 -0.217 0.000 1.071 20 L CA 1.223 55.817 54.840 -0.409 0.000 0.749 20 L CB -0.592 40.931 42.059 -0.894 0.000 0.890 20 L HN 0.279 nan 8.230 nan 0.000 0.431 21 L N -1.185 120.010 121.223 -0.046 0.000 2.012 21 L HA -0.286 4.054 4.340 0.000 0.000 0.210 21 L C 2.675 179.593 176.870 0.080 0.000 1.073 21 L CA 1.465 56.375 54.840 0.116 0.000 0.748 21 L CB -0.719 41.401 42.059 0.102 0.000 0.891 21 L HN 0.328 nan 8.230 nan 0.000 0.431 22 H N 0.336 119.396 119.070 -0.016 0.000 2.319 22 H HA -0.157 4.399 4.556 0.000 0.000 0.299 22 H C 2.264 177.589 175.328 -0.006 0.000 1.092 22 H CA 1.602 57.640 56.048 -0.016 0.000 1.302 22 H CB 0.202 29.951 29.762 -0.021 0.000 1.373 22 H HN -0.027 nan 8.280 nan 0.000 0.497 23 K N 0.078 120.522 120.400 0.074 0.000 2.113 23 K HA -0.067 4.253 4.320 0.000 0.000 0.208 23 K C 1.971 178.574 176.600 0.004 0.000 1.047 23 K CA 1.084 57.386 56.287 0.025 0.000 0.928 23 K CB -0.399 32.115 32.500 0.023 0.000 0.716 23 K HN 0.429 nan 8.250 nan 0.000 0.446 24 A N -0.181 122.669 122.820 0.050 0.000 2.238 24 A HA 0.250 4.571 4.320 0.000 0.000 0.208 24 A C 1.240 178.820 177.584 -0.007 0.000 1.177 24 A CA 0.984 53.067 52.037 0.076 0.000 0.804 24 A CB -0.157 18.973 19.000 0.216 0.000 0.823 24 A HN 0.389 nan 8.150 nan 0.000 0.482 25 G N -0.939 107.806 108.800 -0.091 0.000 2.141 25 G HA2 -0.206 3.755 3.960 0.000 0.000 0.242 25 G HA3 -0.206 3.755 3.960 0.000 0.000 0.242 25 G C 0.014 174.824 174.900 -0.150 0.000 0.982 25 G CA 0.213 45.230 45.100 -0.139 0.000 0.662 25 G HN 0.481 nan 8.290 nan 0.000 0.527 26 I N 2.105 122.592 120.570 -0.138 0.000 2.307 26 I HA 0.254 4.424 4.170 0.000 0.000 0.289 26 I C -0.342 175.698 176.117 -0.129 0.000 1.021 26 I CA -0.893 60.281 61.300 -0.210 0.000 1.224 26 I CB 0.897 38.758 38.000 -0.233 0.000 1.376 26 I HN -0.023 nan 8.210 nan 0.000 0.470 27 D N 6.336 126.660 120.400 -0.126 0.000 2.424 27 D HA 0.141 4.781 4.640 0.000 0.000 0.244 27 D C -0.410 175.889 176.300 -0.002 0.000 1.134 27 D CA 0.361 54.349 54.000 -0.021 0.000 0.881 27 D CB 0.932 41.723 40.800 -0.015 0.000 1.191 27 D HN 0.637 nan 8.370 nan 0.000 0.445 28 N N -1.059 117.671 118.700 0.049 0.000 2.329 28 N HA 0.555 5.295 4.740 0.000 0.000 0.282 28 N C -1.654 173.867 175.510 0.019 0.000 1.198 28 N CA -0.935 52.137 53.050 0.036 0.000 0.790 28 N CB 1.563 40.074 38.487 0.040 0.000 1.579 28 N HN 0.048 nan 8.380 nan 0.000 0.475 29 V N 1.251 121.165 119.914 -0.001 0.000 2.604 29 V HA 0.488 4.608 4.120 0.000 0.000 0.305 29 V C -0.441 175.605 176.094 -0.080 0.000 1.043 29 V CA -0.684 61.593 62.300 -0.039 0.000 0.888 29 V CB 1.441 33.245 31.823 -0.032 0.000 0.995 29 V HN 0.679 nan 8.190 nan 0.000 0.429 30 I N 5.256 125.749 120.570 -0.128 0.000 2.354 30 I HA 0.392 4.562 4.170 0.000 0.000 0.292 30 I C -1.125 174.833 176.117 -0.265 0.000 0.989 30 I CA -0.700 60.497 61.300 -0.172 0.000 1.188 30 I CB 1.730 39.624 38.000 -0.175 0.000 1.342 30 I HN 0.282 nan 8.210 nan 0.000 0.457 31 L N 6.258 127.317 121.223 -0.274 0.000 2.305 31 L HA 0.433 4.773 4.340 0.000 0.000 0.284 31 L C -0.247 176.454 176.870 -0.282 0.000 1.013 31 L CA -0.411 54.217 54.840 -0.352 0.000 0.819 31 L CB 1.208 43.026 42.059 -0.400 0.000 1.227 31 L HN 0.483 nan 8.230 nan 0.000 0.417 32 E N 2.577 122.593 120.200 -0.306 0.000 2.210 32 E HA 0.362 4.712 4.350 0.000 0.000 0.266 32 E C 0.674 177.216 176.600 -0.097 0.000 0.883 32 E CA -0.479 55.798 56.400 -0.204 0.000 0.761 32 E CB 1.423 30.948 29.700 -0.292 0.000 1.156 32 E HN 0.422 nan 8.360 nan 0.000 0.412 33 R N 2.417 122.879 120.500 -0.062 0.000 2.081 33 R HA -0.059 4.281 4.340 0.000 0.000 0.235 33 R C 0.676 176.955 176.300 -0.036 0.000 1.131 33 R CA 2.020 58.091 56.100 -0.048 0.000 0.960 33 R CB -0.255 30.006 30.300 -0.066 0.000 0.856 33 R HN 0.739 nan 8.270 nan 0.000 0.436 34 T N -2.237 112.299 114.554 -0.030 0.000 2.906 34 T HA 0.288 4.638 4.350 0.000 0.000 0.283 34 T C 0.420 175.196 174.700 0.127 0.000 1.098 34 T CA -0.305 61.766 62.100 -0.048 0.000 0.960 34 T CB 1.055 69.756 68.868 -0.279 0.000 1.776 34 T HN 0.259 nan 8.240 nan 0.000 0.594 35 T N -1.856 112.748 114.554 0.083 0.000 2.945 35 T HA 0.496 4.846 4.350 0.000 0.000 0.286 35 T C -2.179 172.466 174.700 -0.090 0.000 1.025 35 T CA -1.948 60.153 62.100 0.001 0.000 1.039 35 T CB 1.079 69.941 68.868 -0.010 0.000 1.068 35 T HN 0.223 nan 8.240 nan 0.000 0.497 36 P HA -0.105 nan 4.420 nan 0.000 0.216 36 P C 1.066 178.304 177.300 -0.103 0.000 1.150 36 P CA 1.052 63.921 63.100 -0.385 0.000 0.843 36 P CB 0.041 31.423 31.700 -0.530 0.000 0.787 37 D N -1.681 118.676 120.400 -0.071 0.000 2.097 37 D HA -0.204 4.436 4.640 0.000 0.000 0.195 37 D C 1.953 178.274 176.300 0.035 0.000 0.989 37 D CA 1.253 55.242 54.000 -0.017 0.000 0.827 37 D CB -0.902 39.891 40.800 -0.012 0.000 0.966 37 D HN 0.217 nan 8.370 nan 0.000 0.456 38 Y N 2.145 122.426 120.300 -0.032 0.000 2.181 38 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 38 Y C 2.403 178.307 175.900 0.005 0.000 1.146 38 Y CA 0.978 59.074 58.100 -0.007 0.000 1.164 38 Y CB -0.313 38.152 38.460 0.008 0.000 0.982 38 Y HN -0.239 nan 8.280 nan 0.000 0.515 39 V N -0.431 119.629 119.914 0.242 0.000 2.343 39 V HA -0.291 3.829 4.120 0.000 0.000 0.247 39 V C 2.116 178.249 176.094 0.065 0.000 1.051 39 V CA 1.474 63.877 62.300 0.171 0.000 1.036 39 V CB -0.773 31.152 31.823 0.170 0.000 0.654 39 V HN 0.294 nan 8.190 nan 0.000 0.451 40 L N 1.087 122.325 121.223 0.026 0.000 2.551 40 L HA 0.076 4.416 4.340 0.000 0.000 0.228 40 L C 2.212 179.054 176.870 -0.046 0.000 1.153 40 L CA 1.672 56.504 54.840 -0.013 0.000 0.851 40 L CB -1.428 40.618 42.059 -0.022 0.000 0.959 40 L HN 0.356 nan 8.230 nan 0.000 0.451 41 G N -1.103 107.651 108.800 -0.078 0.000 2.683 41 G HA2 -0.067 3.893 3.960 0.000 0.000 0.213 41 G HA3 -0.067 3.893 3.960 0.000 0.000 0.213 41 G C 0.850 175.684 174.900 -0.110 0.000 1.142 41 G CA -0.381 44.645 45.100 -0.123 0.000 0.793 41 G HN 0.272 nan 8.290 nan 0.000 0.534 42 R N 0.830 121.284 120.500 -0.077 0.000 2.316 42 R HA 0.221 4.561 4.340 0.000 0.000 0.314 42 R C 0.779 177.061 176.300 -0.030 0.000 1.069 42 R CA -0.600 55.474 56.100 -0.043 0.000 0.959 42 R CB 1.021 31.322 30.300 0.002 0.000 0.987 42 R HN 0.027 nan 8.270 nan 0.000 0.446 43 I N 2.476 123.030 120.570 -0.027 0.000 2.188 43 I HA -0.131 4.039 4.170 0.000 0.000 0.237 43 I C 1.636 177.758 176.117 0.009 0.000 1.073 43 I CA 1.026 62.313 61.300 -0.022 0.000 1.359 43 I CB -0.830 37.152 38.000 -0.030 0.000 1.083 43 I HN 0.726 nan 8.210 nan 0.000 0.412 44 R N -0.068 120.459 120.500 0.045 0.000 3.772 44 R HA -0.258 4.083 4.340 0.000 0.000 0.480 44 R C 0.769 177.124 176.300 0.092 0.000 0.241 44 R CA 1.248 57.392 56.100 0.072 0.000 1.508 44 R CB -1.994 28.331 30.300 0.042 0.000 0.956 44 R HN 0.448 nan 8.270 nan 0.000 0.583 45 A N 0.301 123.158 122.820 0.062 0.000 2.507 45 A HA 0.375 4.695 4.320 0.000 0.000 0.235 45 A C 1.224 178.840 177.584 0.053 0.000 1.070 45 A CA 0.826 52.902 52.037 0.065 0.000 0.768 45 A CB 0.231 19.258 19.000 0.046 0.000 1.011 45 A HN 0.753 nan 8.150 nan 0.000 0.502 46 G N -0.145 108.698 108.800 0.071 0.000 2.626 46 G HA2 0.398 4.358 3.960 0.000 0.000 0.193 46 G HA3 0.398 4.358 3.960 0.000 0.000 0.193 46 G C -0.228 174.700 174.900 0.047 0.000 1.195 46 G CA 0.417 45.546 45.100 0.047 0.000 0.864 46 G HN 0.738 nan 8.290 nan 0.000 0.790 47 V N 2.614 122.567 119.914 0.066 0.000 2.370 47 V HA 0.569 4.689 4.120 0.000 0.000 0.283 47 V C -0.435 175.687 176.094 0.046 0.000 1.023 47 V CA -0.527 61.806 62.300 0.056 0.000 0.857 47 V CB 1.399 33.278 31.823 0.094 0.000 0.985 47 V HN 0.145 nan 8.190 nan 0.000 0.443 48 L N 4.186 125.440 121.223 0.051 0.000 2.346 48 L HA 0.616 4.956 4.340 0.000 0.000 0.276 48 L C 0.189 177.084 176.870 0.042 0.000 1.006 48 L CA -0.666 54.207 54.840 0.056 0.000 0.817 48 L CB 2.120 44.230 42.059 0.086 0.000 1.272 48 L HN 0.572 nan 8.230 nan 0.000 0.421 49 E N 0.649 120.872 120.200 0.039 0.000 2.345 49 E HA 0.030 4.380 4.350 0.000 0.000 0.259 49 E C 0.131 176.751 176.600 0.033 0.000 1.117 49 E CA -0.435 55.986 56.400 0.034 0.000 0.913 49 E CB 1.105 30.834 29.700 0.049 0.000 1.057 49 E HN 0.422 nan 8.360 nan 0.000 0.432 50 Q N 1.165 120.975 119.800 0.015 0.000 2.170 50 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 50 Q C 1.781 177.748 176.000 -0.055 0.000 0.976 50 Q CA 2.125 57.920 55.803 -0.013 0.000 0.858 50 Q CB -0.546 28.180 28.738 -0.020 0.000 0.907 50 Q HN 0.767 nan 8.270 nan 0.000 0.433 51 G N -0.009 108.743 108.800 -0.080 0.000 2.408 51 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 51 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 51 G C 1.411 176.281 174.900 -0.051 0.000 1.150 51 G CA 0.825 45.777 45.100 -0.246 0.000 0.776 51 G HN 0.301 nan 8.290 nan 0.000 0.542 52 M N 0.464 120.113 119.600 0.081 0.000 2.132 52 M HA -0.027 4.453 4.480 0.000 0.000 0.263 52 M C 2.733 179.063 176.300 0.050 0.000 1.065 52 M CA 0.956 56.319 55.300 0.105 0.000 1.122 52 M CB -0.460 32.201 32.600 0.103 0.000 1.365 52 M HN 0.142 nan 8.290 nan 0.000 0.411 53 V N 0.904 120.832 119.914 0.023 0.000 2.332 53 V HA -0.295 3.825 4.120 0.000 0.000 0.248 53 V C 1.823 177.907 176.094 -0.017 0.000 1.055 53 V CA 2.010 64.311 62.300 0.001 0.000 1.038 53 V CB -0.896 30.923 31.823 -0.007 0.000 0.651 53 V HN 0.383 nan 8.190 nan 0.000 0.450 54 D N -0.402 119.975 120.400 -0.038 0.000 2.183 54 D HA -0.099 4.541 4.640 0.000 0.000 0.203 54 D C 1.921 178.204 176.300 -0.028 0.000 0.969 54 D CA 0.773 54.745 54.000 -0.047 0.000 0.842 54 D CB -0.185 40.564 40.800 -0.085 0.000 0.957 54 D HN 0.323 nan 8.370 nan 0.000 0.484 55 L N 0.526 121.742 121.223 -0.012 0.000 2.093 55 L HA -0.042 4.298 4.340 0.000 0.000 0.208 55 L C 2.117 178.988 176.870 0.001 0.000 1.085 55 L CA 1.127 55.977 54.840 0.017 0.000 0.755 55 L CB -0.313 41.793 42.059 0.078 0.000 0.904 55 L HN -0.004 nan 8.230 nan 0.000 0.435 56 L N -1.145 120.083 121.223 0.008 0.000 2.156 56 L HA -0.159 4.181 4.340 0.000 0.000 0.208 56 L C 2.692 179.557 176.870 -0.009 0.000 1.095 56 L CA 1.023 55.866 54.840 0.005 0.000 0.770 56 L CB -0.418 41.653 42.059 0.020 0.000 0.914 56 L HN 0.275 nan 8.230 nan 0.000 0.439 57 R N 0.339 120.830 120.500 -0.014 0.000 2.075 57 R HA -0.187 4.154 4.340 0.000 0.000 0.232 57 R C 2.206 178.499 176.300 -0.013 0.000 1.126 57 R CA 1.405 57.495 56.100 -0.017 0.000 0.963 57 R CB -0.046 30.242 30.300 -0.020 0.000 0.858 57 R HN 0.304 nan 8.270 nan 0.000 0.435 58 E N -0.247 119.945 120.200 -0.013 0.000 2.110 58 E HA -0.156 4.194 4.350 0.000 0.000 0.193 58 E C 1.373 177.955 176.600 -0.029 0.000 0.988 58 E CA 1.106 57.500 56.400 -0.009 0.000 0.804 58 E CB -0.021 29.680 29.700 0.002 0.000 0.745 58 E HN 0.479 nan 8.360 nan 0.000 0.458 59 A N -0.009 122.783 122.820 -0.047 0.000 2.235 59 A HA 0.159 4.479 4.320 0.000 0.000 0.208 59 A C 1.580 179.149 177.584 -0.024 0.000 1.172 59 A CA 0.959 52.961 52.037 -0.060 0.000 0.786 59 A CB -0.444 18.515 19.000 -0.067 0.000 0.804 59 A HN 0.416 nan 8.150 nan 0.000 0.479 60 G N -1.081 107.711 108.800 -0.013 0.000 2.176 60 G HA2 -0.159 3.802 3.960 0.000 0.000 0.252 60 G HA3 -0.159 3.802 3.960 0.000 0.000 0.252 60 G C 0.369 175.269 174.900 0.000 0.000 1.024 60 G CA 0.618 45.716 45.100 -0.003 0.000 0.755 60 G HN 1.717 nan 8.290 nan 0.000 0.507 61 V N -2.202 117.712 119.914 -0.000 0.000 2.572 61 V HA 0.606 4.726 4.120 0.000 0.000 0.274 61 V C 0.496 176.593 176.094 0.005 0.000 1.075 61 V CA 0.205 62.511 62.300 0.010 0.000 1.237 61 V CB 0.740 32.576 31.823 0.021 0.000 1.517 61 V HN 0.335 nan 8.190 nan 0.000 0.616 62 D N 0.107 120.498 120.400 -0.015 0.000 2.500 62 D HA 0.030 4.670 4.640 0.000 0.000 0.217 62 D C 1.519 177.779 176.300 -0.066 0.000 1.159 62 D CA -0.330 53.642 54.000 -0.047 0.000 0.828 62 D CB 0.446 41.218 40.800 -0.046 0.000 1.039 62 D HN 0.418 nan 8.370 nan 0.000 0.512 63 R N 1.488 121.967 120.500 -0.036 0.000 2.113 63 R HA -0.116 4.224 4.340 0.000 0.000 0.231 63 R C 2.330 178.598 176.300 -0.052 0.000 1.129 63 R CA 1.585 57.665 56.100 -0.033 0.000 0.915 63 R CB -0.083 30.212 30.300 -0.009 0.000 0.837 63 R HN 0.014 nan 8.270 nan 0.000 0.430 64 R N -0.007 120.474 120.500 -0.032 0.000 2.127 64 R HA -0.139 4.201 4.340 0.000 0.000 0.238 64 R C 2.433 178.624 176.300 -0.182 0.000 1.134 64 R CA 1.859 57.946 56.100 -0.023 0.000 0.975 64 R CB -0.185 30.163 30.300 0.080 0.000 0.865 64 R HN 0.380 nan 8.270 nan 0.000 0.447 65 M N -0.513 118.871 119.600 -0.359 0.000 2.132 65 M HA -0.094 4.386 4.480 0.000 0.000 0.263 65 M C 2.021 178.052 176.300 -0.449 0.000 1.065 65 M CA 1.902 56.706 55.300 -0.827 0.000 1.122 65 M CB -0.052 32.147 32.600 -0.668 0.000 1.365 65 M HN 0.241 nan 8.290 nan 0.000 0.411 66 A N 0.348 123.028 122.820 -0.233 0.000 2.019 66 A HA -0.190 4.131 4.320 0.000 0.000 0.219 66 A C 2.178 179.703 177.584 -0.098 0.000 1.164 66 A CA 1.710 53.667 52.037 -0.133 0.000 0.644 66 A CB -0.667 18.284 19.000 -0.082 0.000 0.805 66 A HN 0.643 nan 8.150 nan 0.000 0.449 67 R N -0.747 119.694 120.500 -0.098 0.000 2.064 67 R HA -0.054 4.286 4.340 0.000 0.000 0.221 67 R C 0.808 177.091 176.300 -0.028 0.000 1.136 67 R CA 1.396 57.468 56.100 -0.046 0.000 0.980 67 R CB -0.059 30.227 30.300 -0.024 0.000 0.876 67 R HN 0.356 nan 8.270 nan 0.000 0.437 68 D N -0.121 120.255 120.400 -0.041 0.000 2.346 68 D HA 0.069 4.709 4.640 0.000 0.000 0.206 68 D C 0.515 176.855 176.300 0.068 0.000 1.001 68 D CA 0.482 54.511 54.000 0.049 0.000 0.871 68 D CB 0.103 41.007 40.800 0.173 0.000 0.943 68 D HN 0.307 nan 8.370 nan 0.000 0.518 69 G N 0.643 109.392 108.800 -0.086 0.000 2.491 69 G HA2 0.399 4.360 3.960 0.000 0.000 0.242 69 G HA3 0.399 4.360 3.960 0.000 0.000 0.242 69 G C -0.232 174.703 174.900 0.057 0.000 1.266 69 G CA -0.349 44.742 45.100 -0.014 0.000 0.844 69 G HN 0.090 nan 8.290 nan 0.000 0.571 70 L N 1.728 123.020 121.223 0.116 0.000 2.287 70 L HA 0.314 4.654 4.340 0.000 0.000 0.287 70 L C -0.171 176.832 176.870 0.222 0.000 1.022 70 L CA -0.983 53.965 54.840 0.180 0.000 0.814 70 L CB 1.897 44.117 42.059 0.269 0.000 1.217 70 L HN 0.136 nan 8.230 nan 0.000 0.420 71 V N 3.034 123.070 119.914 0.204 0.000 2.432 71 V HA 0.200 4.320 4.120 0.000 0.000 0.271 71 V C 0.117 176.396 176.094 0.308 0.000 1.046 71 V CA -0.292 62.125 62.300 0.196 0.000 0.945 71 V CB 0.447 32.336 31.823 0.109 0.000 0.992 71 V HN 0.611 nan 8.190 nan 0.000 0.471 72 H N 3.831 122.946 119.070 0.074 0.000 2.467 72 H HA 0.351 4.907 4.556 0.000 0.000 0.326 72 H C 0.136 175.507 175.328 0.072 0.000 1.094 72 H CA -0.547 55.542 56.048 0.068 0.000 1.253 72 H CB 2.167 31.975 29.762 0.077 0.000 1.439 72 H HN 0.690 nan 8.280 nan 0.000 0.479 73 E N 2.050 122.320 120.200 0.117 0.000 2.498 73 E HA 0.189 4.539 4.350 0.000 0.000 0.203 73 E C 0.570 177.212 176.600 0.070 0.000 1.013 73 E CA -0.305 56.150 56.400 0.090 0.000 0.927 73 E CB 1.317 31.056 29.700 0.065 0.000 1.012 73 E HN 0.710 nan 8.360 nan 0.000 0.482 74 G N 0.641 109.473 108.800 0.052 0.000 2.623 74 G HA2 0.497 4.457 3.960 0.000 0.000 0.290 74 G HA3 0.497 4.457 3.960 0.000 0.000 0.290 74 G C -1.119 173.788 174.900 0.013 0.000 1.437 74 G CA -0.504 44.610 45.100 0.023 0.000 0.798 74 G HN 0.032 nan 8.290 nan 0.000 0.488 75 V N -2.575 117.332 119.914 -0.012 0.000 3.181 75 V HA 0.910 5.030 4.120 0.000 0.000 0.308 75 V C -0.804 175.305 176.094 0.025 0.000 1.214 75 V CA -1.073 61.233 62.300 0.009 0.000 1.053 75 V CB 1.898 33.681 31.823 -0.066 0.000 1.069 75 V HN 0.992 nan 8.190 nan 0.000 0.441 76 E N 0.949 121.198 120.200 0.081 0.000 2.293 76 E HA 0.656 5.006 4.350 0.000 0.000 0.270 76 E C -1.898 174.792 176.600 0.150 0.000 0.879 76 E CA -0.877 55.576 56.400 0.089 0.000 0.756 76 E CB 2.203 31.940 29.700 0.062 0.000 1.208 76 E HN 0.701 nan 8.360 nan 0.000 0.428 77 I N 2.486 123.141 120.570 0.142 0.000 2.436 77 I HA 0.487 4.657 4.170 0.000 0.000 0.289 77 I C -0.426 175.814 176.117 0.204 0.000 1.010 77 I CA -0.697 60.710 61.300 0.179 0.000 1.098 77 I CB 1.115 39.204 38.000 0.149 0.000 1.266 77 I HN 0.550 nan 8.210 nan 0.000 0.434 78 A N 7.466 130.395 122.820 0.182 0.000 2.318 78 A HA 0.907 5.228 4.320 0.000 0.000 0.317 78 A C -0.989 176.732 177.584 0.229 0.000 1.159 78 A CA -0.351 51.772 52.037 0.143 0.000 0.799 78 A CB 1.001 20.032 19.000 0.052 0.000 1.194 78 A HN 0.627 nan 8.150 nan 0.000 0.479 79 F N -0.444 119.512 119.950 0.011 0.000 2.693 79 F HA 0.641 5.168 4.527 0.000 0.000 0.309 79 F C 0.365 176.162 175.800 -0.005 0.000 1.129 79 F CA -0.528 57.471 58.000 -0.000 0.000 0.948 79 F CB 1.201 40.201 39.000 -0.001 0.000 1.315 79 F HN 1.677 nan 8.300 nan 0.000 0.447 80 A N 1.609 124.346 122.820 -0.138 0.000 2.550 80 A HA 0.231 4.551 4.320 0.000 0.000 0.298 80 A C 1.893 179.302 177.584 -0.292 0.000 1.485 80 A CA 1.869 53.776 52.037 -0.216 0.000 0.780 80 A CB -2.231 16.680 19.000 -0.149 0.000 1.045 80 A HN 3.046 nan 8.150 nan 0.000 0.423 81 G N -2.550 106.124 108.800 -0.210 0.000 2.205 81 G HA2 -0.268 3.692 3.960 0.000 0.000 0.261 81 G HA3 -0.268 3.692 3.960 0.000 0.000 0.261 81 G C 0.038 174.818 174.900 -0.201 0.000 0.980 81 G CA 1.158 46.159 45.100 -0.164 0.000 0.632 81 G HN 1.398 nan 8.290 nan 0.000 0.533 82 Q N -0.714 118.879 119.800 -0.345 0.000 2.248 82 Q HA 0.811 5.151 4.340 0.000 0.000 0.263 82 Q C 0.069 175.957 176.000 -0.186 0.000 1.007 82 Q CA -0.724 54.900 55.803 -0.298 0.000 0.877 82 Q CB 1.415 29.881 28.738 -0.453 0.000 1.315 82 Q HN 0.345 nan 8.270 nan 0.000 0.454 83 R N 1.121 121.575 120.500 -0.076 0.000 2.473 83 R HA 0.435 4.775 4.340 0.000 0.000 0.303 83 R C -1.009 175.316 176.300 0.041 0.000 1.002 83 R CA -0.820 55.283 56.100 0.005 0.000 0.884 83 R CB 1.268 31.571 30.300 0.005 0.000 1.173 83 R HN 0.280 nan 8.270 nan 0.000 0.464 84 R N 2.473 123.033 120.500 0.100 0.000 2.393 84 R HA 0.359 4.699 4.340 0.000 0.000 0.310 84 R C -0.208 176.145 176.300 0.088 0.000 0.968 84 R CA -0.824 55.340 56.100 0.107 0.000 0.867 84 R CB 1.916 32.320 30.300 0.174 0.000 1.124 84 R HN 0.482 nan 8.270 nan 0.000 0.450 85 R N 3.076 123.614 120.500 0.064 0.000 2.368 85 R HA 0.436 4.776 4.340 0.000 0.000 0.302 85 R C -0.521 175.803 176.300 0.041 0.000 1.002 85 R CA -0.490 55.639 56.100 0.048 0.000 0.929 85 R CB 0.761 31.086 30.300 0.042 0.000 1.073 85 R HN 0.560 nan 8.270 nan 0.000 0.464 86 I N 3.505 124.090 120.570 0.025 0.000 2.330 86 I HA 0.102 4.272 4.170 0.000 0.000 0.289 86 I C -0.241 175.884 176.117 0.014 0.000 1.001 86 I CA -0.504 60.807 61.300 0.017 0.000 1.193 86 I CB 1.587 39.585 38.000 -0.003 0.000 1.345 86 I HN 0.509 nan 8.210 nan 0.000 0.461 87 D N 7.406 127.819 120.400 0.023 0.000 2.435 87 D HA 0.152 4.792 4.640 0.000 0.000 0.230 87 D C 1.014 177.333 176.300 0.033 0.000 1.215 87 D CA 0.029 54.047 54.000 0.029 0.000 0.947 87 D CB 0.826 41.643 40.800 0.028 0.000 1.048 87 D HN 0.471 nan 8.370 nan 0.000 0.512 88 L N 3.233 124.482 121.223 0.043 0.000 2.017 88 L HA -0.192 4.148 4.340 0.000 0.000 0.208 88 L C 2.424 179.328 176.870 0.057 0.000 1.073 88 L CA 1.070 55.947 54.840 0.062 0.000 0.745 88 L CB -0.395 41.728 42.059 0.106 0.000 0.894 88 L HN 0.283 nan 8.230 nan 0.000 0.432 89 K N 0.671 121.105 120.400 0.056 0.000 2.009 89 K HA -0.245 4.075 4.320 0.000 0.000 0.210 89 K C 2.334 178.954 176.600 0.033 0.000 1.049 89 K CA 1.700 58.014 56.287 0.046 0.000 0.929 89 K CB -0.203 32.325 32.500 0.046 0.000 0.714 89 K HN 0.059 nan 8.250 nan 0.000 0.440 90 R N 0.021 120.539 120.500 0.030 0.000 2.062 90 R HA -0.025 4.315 4.340 0.000 0.000 0.229 90 R C 2.217 178.528 176.300 0.018 0.000 1.128 90 R CA 1.539 57.652 56.100 0.022 0.000 0.960 90 R CB -0.220 30.092 30.300 0.020 0.000 0.855 90 R HN 0.261 nan 8.270 nan 0.000 0.432 91 L N 0.578 121.813 121.223 0.020 0.000 2.313 91 L HA -0.022 4.318 4.340 0.000 0.000 0.214 91 L C 2.133 179.010 176.870 0.012 0.000 1.119 91 L CA 1.093 55.941 54.840 0.014 0.000 0.809 91 L CB 0.003 42.071 42.059 0.015 0.000 0.933 91 L HN 0.295 nan 8.230 nan 0.000 0.449 92 S N -1.059 114.652 115.700 0.018 0.000 2.556 92 S HA 0.245 4.715 4.470 0.000 0.000 0.216 92 S C 1.253 175.860 174.600 0.010 0.000 0.970 92 S CA 0.256 58.464 58.200 0.013 0.000 0.912 92 S CB 0.582 63.796 63.200 0.024 0.000 0.790 92 S HN 0.427 nan 8.310 nan 0.000 0.504 93 G N 0.275 109.083 108.800 0.012 0.000 2.325 93 G HA2 0.264 4.224 3.960 0.000 0.000 0.248 93 G HA3 0.264 4.224 3.960 0.000 0.000 0.248 93 G C 0.958 175.865 174.900 0.012 0.000 1.108 93 G CA 0.148 45.254 45.100 0.010 0.000 0.881 93 G HN 1.763 nan 8.290 nan 0.000 0.494 94 G N -1.417 107.394 108.800 0.018 0.000 2.176 94 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 94 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 94 G C 0.485 175.400 174.900 0.025 0.000 0.979 94 G CA 1.096 46.208 45.100 0.020 0.000 0.641 94 G HN 1.062 nan 8.290 nan 0.000 0.530 95 K N 1.211 121.628 120.400 0.027 0.000 2.154 95 K HA 0.610 4.930 4.320 0.000 0.000 0.264 95 K C 0.836 177.470 176.600 0.057 0.000 1.008 95 K CA 0.544 56.850 56.287 0.033 0.000 0.937 95 K CB 0.989 33.504 32.500 0.025 0.000 1.002 95 K HN 0.424 nan 8.250 nan 0.000 0.469 96 T N -2.510 112.083 114.554 0.065 0.000 2.804 96 T HA 0.684 5.034 4.350 0.000 0.000 0.290 96 T C -0.531 174.234 174.700 0.109 0.000 1.099 96 T CA -0.966 61.193 62.100 0.099 0.000 1.011 96 T CB 1.030 69.954 68.868 0.093 0.000 1.291 96 T HN 0.337 nan 8.240 nan 0.000 0.523 97 V N -2.092 117.909 119.914 0.146 0.000 3.001 97 V HA 0.905 5.025 4.120 0.000 0.000 0.314 97 V C -0.669 175.484 176.094 0.097 0.000 1.099 97 V CA -0.764 61.610 62.300 0.123 0.000 0.989 97 V CB 1.650 33.576 31.823 0.171 0.000 1.040 97 V HN 1.102 nan 8.190 nan 0.000 0.434 98 T N 2.084 116.673 114.554 0.057 0.000 2.792 98 T HA 0.576 4.927 4.350 0.000 0.000 0.280 98 T C -0.497 174.211 174.700 0.014 0.000 0.990 98 T CA -0.324 61.800 62.100 0.040 0.000 0.960 98 T CB 1.500 70.393 68.868 0.043 0.000 0.939 98 T HN 0.705 nan 8.240 nan 0.000 0.439 99 V N 5.018 124.901 119.914 -0.052 0.000 2.368 99 V HA 0.439 4.560 4.120 0.000 0.000 0.266 99 V C -1.023 175.154 176.094 0.139 0.000 1.045 99 V CA -0.394 61.875 62.300 -0.051 0.000 0.899 99 V CB -0.044 31.629 31.823 -0.250 0.000 1.006 99 V HN 0.815 nan 8.190 nan 0.000 0.470 100 Y N 3.727 124.015 120.300 -0.020 0.000 2.348 100 Y HA 0.583 5.133 4.550 0.000 0.000 0.321 100 Y C 0.423 176.327 175.900 0.007 0.000 1.163 100 Y CA -0.841 57.260 58.100 0.001 0.000 1.070 100 Y CB 1.409 39.874 38.460 0.008 0.000 1.250 100 Y HN 0.703 nan 8.280 nan 0.000 0.425 101 G N 3.727 112.345 108.800 -0.303 0.000 2.484 101 G HA2 0.052 4.012 3.960 0.000 0.000 0.235 101 G HA3 0.052 4.012 3.960 0.000 0.000 0.235 101 G C 0.564 175.313 174.900 -0.253 0.000 1.282 101 G CA 0.040 45.001 45.100 -0.232 0.000 0.857 101 G HN 0.888 nan 8.290 nan 0.000 0.571 102 Q N 0.473 120.207 119.800 -0.111 0.000 2.224 102 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 102 Q C 2.303 178.252 176.000 -0.085 0.000 0.970 102 Q CA 1.802 57.565 55.803 -0.066 0.000 0.865 102 Q CB -0.146 28.585 28.738 -0.012 0.000 0.922 102 Q HN 0.648 nan 8.270 nan 0.000 0.445 103 T N 0.618 115.108 114.554 -0.107 0.000 2.746 103 T HA -0.144 4.206 4.350 0.000 0.000 0.267 103 T C 1.307 175.933 174.700 -0.123 0.000 1.039 103 T CA 1.531 63.576 62.100 -0.092 0.000 1.142 103 T CB -0.124 68.690 68.868 -0.091 0.000 0.866 103 T HN 0.327 nan 8.240 nan 0.000 0.444 104 E N 0.656 120.707 120.200 -0.249 0.000 2.047 104 E HA -0.038 4.313 4.350 0.000 0.000 0.191 104 E C 2.385 178.903 176.600 -0.135 0.000 0.987 104 E CA 0.522 56.738 56.400 -0.306 0.000 0.799 104 E CB -0.697 28.490 29.700 -0.854 0.000 0.752 104 E HN 0.220 nan 8.360 nan 0.000 0.449 105 V N 0.753 120.591 119.914 -0.128 0.000 2.332 105 V HA -0.300 3.820 4.120 0.000 0.000 0.248 105 V C 2.134 178.258 176.094 0.050 0.000 1.055 105 V CA 2.265 64.610 62.300 0.075 0.000 1.038 105 V CB -0.862 31.009 31.823 0.080 0.000 0.651 105 V HN 0.348 nan 8.190 nan 0.000 0.450 106 T N -0.558 114.004 114.554 0.013 0.000 2.708 106 T HA -0.209 4.141 4.350 0.000 0.000 0.266 106 T C 2.076 176.795 174.700 0.031 0.000 1.037 106 T CA 1.512 63.628 62.100 0.027 0.000 1.146 106 T CB -0.278 68.603 68.868 0.022 0.000 0.865 106 T HN 0.329 nan 8.240 nan 0.000 0.435 107 R N 0.921 121.430 120.500 0.014 0.000 2.081 107 R HA -0.143 4.197 4.340 0.000 0.000 0.235 107 R C 1.775 178.097 176.300 0.037 0.000 1.131 107 R CA 1.773 57.883 56.100 0.018 0.000 0.960 107 R CB -0.366 29.934 30.300 0.001 0.000 0.856 107 R HN 0.333 nan 8.270 nan 0.000 0.436 108 D N 0.577 121.012 120.400 0.058 0.000 2.117 108 D HA -0.144 4.496 4.640 0.000 0.000 0.197 108 D C 2.021 178.352 176.300 0.051 0.000 0.987 108 D CA 0.939 54.981 54.000 0.071 0.000 0.829 108 D CB -0.199 40.671 40.800 0.117 0.000 0.961 108 D HN 0.251 nan 8.370 nan 0.000 0.460 109 L N -0.138 121.114 121.223 0.049 0.000 2.093 109 L HA -0.082 4.258 4.340 0.000 0.000 0.208 109 L C 2.531 179.419 176.870 0.030 0.000 1.085 109 L CA 0.730 55.591 54.840 0.034 0.000 0.755 109 L CB -0.224 41.855 42.059 0.034 0.000 0.904 109 L HN 0.002 nan 8.230 nan 0.000 0.435 110 M N -0.845 118.780 119.600 0.042 0.000 2.159 110 M HA -0.214 4.266 4.480 0.000 0.000 0.263 110 M C 2.107 178.429 176.300 0.036 0.000 1.063 110 M CA 1.720 57.052 55.300 0.054 0.000 1.110 110 M CB -0.256 32.383 32.600 0.065 0.000 1.374 110 M HN 0.191 nan 8.290 nan 0.000 0.411 111 E N 0.112 120.328 120.200 0.027 0.000 2.106 111 E HA -0.124 4.226 4.350 0.000 0.000 0.192 111 E C 2.088 178.695 176.600 0.011 0.000 0.984 111 E CA 1.120 57.532 56.400 0.019 0.000 0.806 111 E CB -0.121 29.592 29.700 0.021 0.000 0.750 111 E HN 0.504 nan 8.360 nan 0.000 0.458 112 A N 1.445 124.271 122.820 0.010 0.000 1.930 112 A HA -0.184 4.136 4.320 0.000 0.000 0.217 112 A C 2.084 179.653 177.584 -0.025 0.000 1.175 112 A CA 1.363 53.400 52.037 -0.000 0.000 0.627 112 A CB -0.351 18.652 19.000 0.004 0.000 0.815 112 A HN 0.054 nan 8.150 nan 0.000 0.443 113 R N -0.260 120.223 120.500 -0.029 0.000 2.073 113 R HA -0.159 4.182 4.340 0.000 0.000 0.229 113 R C 2.179 178.443 176.300 -0.060 0.000 1.120 113 R CA 1.682 57.740 56.100 -0.070 0.000 0.967 113 R CB -0.240 30.030 30.300 -0.050 0.000 0.862 113 R HN 0.562 nan 8.270 nan 0.000 0.436 114 E N 0.654 120.845 120.200 -0.014 0.000 2.070 114 E HA -0.214 4.136 4.350 0.000 0.000 0.197 114 E C 1.639 178.232 176.600 -0.012 0.000 1.004 114 E CA 2.138 58.537 56.400 -0.000 0.000 0.805 114 E CB -0.348 29.361 29.700 0.016 0.000 0.744 114 E HN 0.412 nan 8.360 nan 0.000 0.451 115 A N 0.353 123.166 122.820 -0.012 0.000 1.930 115 A HA -0.145 4.175 4.320 0.000 0.000 0.217 115 A C 2.421 179.997 177.584 -0.013 0.000 1.175 115 A CA 2.085 54.118 52.037 -0.006 0.000 0.627 115 A CB -0.992 18.009 19.000 0.002 0.000 0.815 115 A HN 0.471 nan 8.150 nan 0.000 0.443 116 S N -1.515 114.158 115.700 -0.046 0.000 2.447 116 S HA 0.256 4.726 4.470 0.000 0.000 0.233 116 S C 1.586 176.146 174.600 -0.066 0.000 1.006 116 S CA 1.352 59.514 58.200 -0.062 0.000 0.957 116 S CB -0.609 62.474 63.200 -0.195 0.000 0.773 116 S HN 1.994 nan 8.310 nan 0.000 0.507 117 G N 0.704 109.458 108.800 -0.076 0.000 2.143 117 G HA2 -0.078 3.882 3.960 0.000 0.000 0.249 117 G HA3 -0.078 3.882 3.960 0.000 0.000 0.249 117 G C 0.202 175.058 174.900 -0.072 0.000 0.981 117 G CA 0.057 45.133 45.100 -0.040 0.000 0.665 117 G HN 1.327 nan 8.290 nan 0.000 0.528 118 A N 0.329 123.025 122.820 -0.208 0.000 2.425 118 A HA 0.663 4.983 4.320 0.000 0.000 0.249 118 A C 0.933 178.460 177.584 -0.094 0.000 1.084 118 A CA 0.919 52.831 52.037 -0.209 0.000 0.781 118 A CB 0.279 19.006 19.000 -0.455 0.000 1.019 118 A HN 0.900 nan 8.150 nan 0.000 0.490 119 T N 2.596 117.123 114.554 -0.046 0.000 2.902 119 T HA 0.391 4.741 4.350 0.000 0.000 0.301 119 T C 0.061 174.719 174.700 -0.070 0.000 1.012 119 T CA 0.726 62.805 62.100 -0.034 0.000 1.151 119 T CB -0.042 68.819 68.868 -0.011 0.000 0.946 119 T HN 0.638 nan 8.240 nan 0.000 0.542 120 T N 2.834 117.345 114.554 -0.072 0.000 3.031 120 T HA 0.378 4.728 4.350 0.000 0.000 0.305 120 T C -0.499 174.106 174.700 -0.158 0.000 0.985 120 T CA -0.626 61.378 62.100 -0.161 0.000 1.008 120 T CB 1.165 69.945 68.868 -0.147 0.000 1.005 120 T HN 0.344 nan 8.240 nan 0.000 0.444 121 V N 4.521 124.287 119.914 -0.248 0.000 2.294 121 V HA 0.393 4.513 4.120 0.000 0.000 0.272 121 V C -0.663 175.280 176.094 -0.253 0.000 1.027 121 V CA -0.841 61.359 62.300 -0.166 0.000 0.823 121 V CB -0.283 31.439 31.823 -0.169 0.000 1.030 121 V HN 0.775 nan 8.190 nan 0.000 0.457 122 Y N 2.143 122.426 120.300 -0.029 0.000 2.295 122 Y HA 0.265 4.816 4.550 0.000 0.000 0.331 122 Y C 1.351 177.244 175.900 -0.011 0.000 1.311 122 Y CA -0.188 57.897 58.100 -0.025 0.000 1.430 122 Y CB 0.452 38.906 38.460 -0.009 0.000 1.339 122 Y HN 0.619 nan 8.280 nan 0.000 0.552 123 Q N -0.680 119.217 119.800 0.163 0.000 2.457 123 Q HA -0.238 4.103 4.340 0.000 0.000 0.283 123 Q C -0.671 175.374 176.000 0.075 0.000 1.234 123 Q CA 0.343 56.200 55.803 0.089 0.000 0.877 123 Q CB -1.294 27.498 28.738 0.090 0.000 1.250 123 Q HN 0.603 nan 8.270 nan 0.000 0.481 124 A N 0.239 123.078 122.820 0.032 0.000 2.437 124 A HA 0.633 4.953 4.320 0.000 0.000 0.303 124 A C 0.493 178.117 177.584 0.067 0.000 1.324 124 A CA 0.449 52.517 52.037 0.052 0.000 0.983 124 A CB 0.301 19.192 19.000 -0.182 0.000 1.142 124 A HN 0.484 nan 8.150 nan 0.000 0.541 125 A N 2.476 125.369 122.820 0.122 0.000 2.286 125 A HA 0.602 4.922 4.320 0.000 0.000 0.286 125 A C 0.595 178.242 177.584 0.106 0.000 1.097 125 A CA -0.351 51.735 52.037 0.081 0.000 0.821 125 A CB -0.109 18.928 19.000 0.062 0.000 1.076 125 A HN 0.978 nan 8.150 nan 0.000 0.490 126 E N -0.625 119.611 120.200 0.061 0.000 2.199 126 E HA -0.149 4.201 4.350 0.000 0.000 0.208 126 E C -0.544 176.110 176.600 0.090 0.000 1.310 126 E CA 0.354 56.790 56.400 0.059 0.000 0.709 126 E CB -1.488 28.244 29.700 0.053 0.000 1.127 126 E HN 0.418 nan 8.360 nan 0.000 0.354 127 V N 1.349 121.309 119.914 0.077 0.000 2.585 127 V HA 0.039 4.159 4.120 0.000 0.000 0.296 127 V C 0.781 176.888 176.094 0.021 0.000 1.035 127 V CA 0.654 63.003 62.300 0.081 0.000 1.084 127 V CB 0.732 32.561 31.823 0.010 0.000 0.953 127 V HN 0.217 nan 8.190 nan 0.000 0.483 128 R N 4.920 125.431 120.500 0.018 0.000 2.628 128 R HA 0.584 4.924 4.340 0.000 0.000 0.288 128 R C -1.125 174.975 176.300 -0.334 0.000 0.980 128 R CA -0.721 55.288 56.100 -0.152 0.000 0.891 128 R CB 2.010 32.235 30.300 -0.124 0.000 1.188 128 R HN 0.564 nan 8.270 nan 0.000 0.450 129 L N 3.575 124.533 121.223 -0.442 0.000 2.325 129 L HA 0.550 4.890 4.340 0.000 0.000 0.279 129 L C 0.194 176.611 176.870 -0.755 0.000 1.054 129 L CA -0.649 53.935 54.840 -0.426 0.000 0.804 129 L CB 0.999 42.930 42.059 -0.213 0.000 1.200 129 L HN 0.390 nan 8.230 nan 0.000 0.436 130 H N 0.919 119.755 119.070 -0.390 0.000 2.895 130 H HA 0.169 4.725 4.556 0.000 0.000 0.373 130 H C -0.874 174.221 175.328 -0.389 0.000 1.174 130 H CA -0.800 54.933 56.048 -0.525 0.000 1.144 130 H CB 1.976 31.012 29.762 -1.210 0.000 1.793 130 H HN 0.606 nan 8.280 nan 0.000 0.551 131 D N 1.080 121.435 120.400 -0.075 0.000 2.708 131 D HA -0.172 4.468 4.640 0.000 0.000 0.236 131 D C 1.263 177.540 176.300 -0.038 0.000 1.146 131 D CA 0.406 54.403 54.000 -0.006 0.000 0.662 131 D CB -1.096 39.761 40.800 0.095 0.000 1.059 131 D HN 0.469 nan 8.370 nan 0.000 0.428 132 L N -0.379 120.805 121.223 -0.065 0.000 2.127 132 L HA -0.231 4.109 4.340 0.000 0.000 0.211 132 L C 2.225 178.991 176.870 -0.173 0.000 1.089 132 L CA 1.409 56.186 54.840 -0.104 0.000 0.757 132 L CB -0.313 41.708 42.059 -0.063 0.000 0.899 132 L HN 0.337 nan 8.230 nan 0.000 0.434 133 Q N -0.345 119.361 119.800 -0.157 0.000 2.360 133 Q HA 0.133 4.474 4.340 0.000 0.000 0.202 133 Q C 1.095 177.043 176.000 -0.087 0.000 0.915 133 Q CA 0.089 55.789 55.803 -0.170 0.000 0.943 133 Q CB 0.450 29.093 28.738 -0.160 0.000 1.064 133 Q HN 0.478 nan 8.270 nan 0.000 0.511 134 G N 1.517 110.285 108.800 -0.054 0.000 2.535 134 G HA2 0.031 3.991 3.960 0.000 0.000 0.282 134 G HA3 0.031 3.991 3.960 0.000 0.000 0.282 134 G C 0.715 175.591 174.900 -0.039 0.000 1.350 134 G CA -0.265 44.820 45.100 -0.025 0.000 1.039 134 G HN 0.168 nan 8.290 nan 0.000 0.509 135 E N -1.106 119.076 120.200 -0.028 0.000 2.431 135 E HA 0.050 4.400 4.350 0.000 0.000 0.200 135 E C 0.701 177.269 176.600 -0.053 0.000 0.995 135 E CA 0.165 56.535 56.400 -0.049 0.000 0.915 135 E CB 0.566 30.245 29.700 -0.036 0.000 0.930 135 E HN 0.385 nan 8.360 nan 0.000 0.496 136 R N 2.071 122.566 120.500 -0.008 0.000 2.585 136 R HA 0.322 4.662 4.340 0.000 0.000 0.278 136 R C -2.487 173.876 176.300 0.106 0.000 1.663 136 R CA -1.515 54.601 56.100 0.026 0.000 1.592 136 R CB 1.464 31.782 30.300 0.031 0.000 1.200 136 R HN 0.120 nan 8.270 nan 0.000 0.611 137 P HA 0.103 nan 4.420 nan 0.000 0.276 137 P C -1.278 176.158 177.300 0.228 0.000 1.244 137 P CA -0.124 63.037 63.100 0.102 0.000 0.801 137 P CB 0.731 32.435 31.700 0.007 0.000 1.006 138 Y N -1.936 118.420 120.300 0.094 0.000 2.597 138 Y HA 0.676 5.226 4.550 0.000 0.000 0.340 138 Y C -1.531 174.497 175.900 0.214 0.000 1.097 138 Y CA -1.538 56.636 58.100 0.123 0.000 1.037 138 Y CB 0.659 39.170 38.460 0.085 0.000 1.305 138 Y HN 0.066 nan 8.280 nan 0.000 0.463 139 V N 2.083 122.196 119.914 0.331 0.000 2.495 139 V HA 0.680 4.800 4.120 0.000 0.000 0.298 139 V C -0.327 176.041 176.094 0.458 0.000 1.031 139 V CA -0.346 62.126 62.300 0.288 0.000 0.871 139 V CB 1.695 33.633 31.823 0.191 0.000 0.988 139 V HN 1.011 nan 8.190 nan 0.000 0.432 140 T N 1.975 116.798 114.554 0.449 0.000 2.855 140 T HA 0.912 5.262 4.350 0.000 0.000 0.281 140 T C -0.799 174.139 174.700 0.397 0.000 1.007 140 T CA -0.541 61.781 62.100 0.369 0.000 1.009 140 T CB 1.762 70.825 68.868 0.324 0.000 0.983 140 T HN 0.760 nan 8.240 nan 0.000 0.455 141 F N -1.471 118.530 119.950 0.084 0.000 2.741 141 F HA 0.770 5.297 4.527 0.000 0.000 0.313 141 F C -1.236 174.587 175.800 0.037 0.000 1.153 141 F CA -1.349 56.680 58.000 0.048 0.000 0.931 141 F CB 1.200 40.217 39.000 0.030 0.000 1.335 141 F HN 0.574 nan 8.300 nan 0.000 0.460 142 E N 1.331 121.634 120.200 0.172 0.000 2.158 142 E HA 0.479 4.830 4.350 0.000 0.000 0.271 142 E C -1.255 175.434 176.600 0.148 0.000 0.911 142 E CA -1.015 55.418 56.400 0.054 0.000 0.767 142 E CB 2.411 32.140 29.700 0.049 0.000 1.120 142 E HN 0.588 nan 8.360 nan 0.000 0.405 143 R N 2.817 123.363 120.500 0.076 0.000 2.513 143 R HA 0.110 4.450 4.340 0.000 0.000 0.301 143 R C -1.199 175.131 176.300 0.051 0.000 0.968 143 R CA -0.499 55.674 56.100 0.122 0.000 0.872 143 R CB 0.628 31.036 30.300 0.180 0.000 1.177 143 R HN 0.637 nan 8.270 nan 0.000 0.444 144 D N 3.019 123.450 120.400 0.053 0.000 2.720 144 D HA -0.219 4.422 4.640 0.000 0.000 0.229 144 D C 0.799 177.108 176.300 0.014 0.000 1.198 144 D CA 1.392 55.411 54.000 0.031 0.000 0.639 144 D CB -1.317 39.501 40.800 0.031 0.000 1.003 144 D HN 1.006 nan 8.370 nan 0.000 0.411 145 G N -0.461 108.346 108.800 0.012 0.000 2.347 145 G HA2 -0.372 3.588 3.960 0.000 0.000 0.247 145 G HA3 -0.372 3.588 3.960 0.000 0.000 0.247 145 G C 0.080 174.970 174.900 -0.016 0.000 1.037 145 G CA 0.421 45.521 45.100 0.001 0.000 0.622 145 G HN 1.028 nan 8.290 nan 0.000 0.521 146 E N 0.531 120.714 120.200 -0.028 0.000 2.227 146 E HA 0.614 4.964 4.350 0.000 0.000 0.282 146 E C 0.096 176.631 176.600 -0.108 0.000 1.015 146 E CA -0.971 55.394 56.400 -0.058 0.000 0.823 146 E CB 1.377 31.042 29.700 -0.058 0.000 1.081 146 E HN 0.395 nan 8.360 nan 0.000 0.396 147 R N 4.483 124.912 120.500 -0.119 0.000 2.216 147 R HA 0.257 4.597 4.340 0.000 0.000 0.332 147 R C -0.620 175.518 176.300 -0.271 0.000 1.056 147 R CA -0.342 55.650 56.100 -0.179 0.000 0.901 147 R CB 0.335 30.578 30.300 -0.096 0.000 1.039 147 R HN 0.609 nan 8.270 nan 0.000 0.456 148 L N 3.557 124.455 121.223 -0.542 0.000 2.358 148 L HA 0.605 4.945 4.340 0.000 0.000 0.268 148 L C 0.185 176.775 176.870 -0.466 0.000 1.032 148 L CA -1.092 53.407 54.840 -0.569 0.000 0.805 148 L CB 1.409 42.983 42.059 -0.809 0.000 1.253 148 L HN 0.554 nan 8.230 nan 0.000 0.452 149 R N 1.511 121.897 120.500 -0.190 0.000 2.599 149 R HA 0.653 4.993 4.340 0.000 0.000 0.295 149 R C -1.800 174.581 176.300 0.134 0.000 0.963 149 R CA -0.716 55.398 56.100 0.023 0.000 0.883 149 R CB 1.847 32.126 30.300 -0.035 0.000 1.171 149 R HN 0.507 nan 8.270 nan 0.000 0.450 150 L N 3.881 125.279 121.223 0.292 0.000 2.349 150 L HA 0.482 4.822 4.340 0.000 0.000 0.278 150 L C -1.373 175.633 176.870 0.228 0.000 0.996 150 L CA -0.289 54.712 54.840 0.268 0.000 0.825 150 L CB 1.769 44.031 42.059 0.338 0.000 1.243 150 L HN 0.656 nan 8.230 nan 0.000 0.412 151 D N 4.364 124.853 120.400 0.149 0.000 2.225 151 D HA 0.652 5.292 4.640 0.000 0.000 0.249 151 D C -0.471 175.896 176.300 0.112 0.000 1.052 151 D CA 0.133 54.213 54.000 0.133 0.000 0.909 151 D CB 1.745 42.581 40.800 0.059 0.000 1.186 151 D HN 0.854 nan 8.370 nan 0.000 0.431 152 C N -0.547 118.815 119.300 0.104 0.000 3.295 152 C HA 0.406 4.866 4.460 0.000 0.000 0.341 152 C C 0.404 175.408 174.990 0.024 0.000 1.418 152 C CA -0.674 58.391 59.018 0.079 0.000 1.240 152 C CB 1.322 29.123 27.740 0.101 0.000 1.562 152 C HN 0.502 nan 8.230 nan 0.000 0.457 153 D N -0.546 119.847 120.400 -0.012 0.000 2.338 153 D HA 0.202 4.843 4.640 0.000 0.000 0.224 153 D C -0.301 175.709 176.300 -0.483 0.000 0.967 153 D CA 1.636 55.476 54.000 -0.266 0.000 0.896 153 D CB 0.094 40.720 40.800 -0.289 0.000 1.028 153 D HN 0.670 nan 8.370 nan 0.000 0.493 154 Y N -0.494 119.908 120.300 0.169 0.000 2.576 154 Y HA 0.544 5.094 4.550 0.000 0.000 0.346 154 Y C -0.233 175.757 175.900 0.150 0.000 1.018 154 Y CA -0.983 57.230 58.100 0.188 0.000 1.050 154 Y CB 2.066 40.681 38.460 0.259 0.000 1.280 154 Y HN -0.333 nan 8.280 nan 0.000 0.474 155 I N 1.851 122.611 120.570 0.317 0.000 2.466 155 I HA 0.665 4.835 4.170 0.000 0.000 0.289 155 I C -0.791 175.448 176.117 0.204 0.000 1.026 155 I CA -1.041 60.368 61.300 0.182 0.000 1.078 155 I CB 1.930 39.979 38.000 0.082 0.000 1.249 155 I HN 0.710 nan 8.210 nan 0.000 0.429 156 A N 4.508 127.415 122.820 0.144 0.000 2.256 156 A HA 0.690 5.010 4.320 0.000 0.000 0.317 156 A C 0.304 177.927 177.584 0.064 0.000 1.318 156 A CA -0.530 51.578 52.037 0.118 0.000 0.894 156 A CB 0.586 19.631 19.000 0.075 0.000 1.165 156 A HN 0.869 nan 8.150 nan 0.000 0.525 157 G N 0.962 109.798 108.800 0.060 0.000 2.519 157 G HA2 0.405 4.365 3.960 0.000 0.000 0.306 157 G HA3 0.405 4.365 3.960 0.000 0.000 0.306 157 G C 0.071 174.985 174.900 0.023 0.000 0.965 157 G CA -0.150 44.965 45.100 0.025 0.000 1.291 157 G HN 0.758 nan 8.290 nan 0.000 0.450 158 C N 2.885 122.190 119.300 0.009 0.000 2.513 158 C HA 0.204 4.664 4.460 0.000 0.000 0.281 158 C C 0.876 175.864 174.990 -0.004 0.000 1.501 158 C CA -1.023 58.000 59.018 0.008 0.000 1.749 158 C CB -0.621 27.127 27.740 0.012 0.000 2.955 158 C HN 0.808 nan 8.230 nan 0.000 0.532 159 D N 0.005 120.397 120.400 -0.013 0.000 2.358 159 D HA 0.346 4.986 4.640 0.000 0.000 0.224 159 D C 1.091 177.388 176.300 -0.005 0.000 1.123 159 D CA 0.554 54.544 54.000 -0.015 0.000 0.833 159 D CB -0.106 40.677 40.800 -0.030 0.000 0.946 159 D HN 0.530 nan 8.370 nan 0.000 0.505 160 G N 0.400 109.199 108.800 -0.002 0.000 2.796 160 G HA2 -0.338 3.623 3.960 0.000 0.000 0.226 160 G HA3 -0.338 3.623 3.960 0.000 0.000 0.226 160 G C 0.226 175.117 174.900 -0.015 0.000 1.381 160 G CA -0.261 44.849 45.100 0.017 0.000 0.867 160 G HN 0.121 nan 8.290 nan 0.000 0.552 161 F N 0.512 120.342 119.950 -0.200 0.000 2.161 161 F HA -0.022 4.505 4.527 0.000 0.000 0.300 161 F C 2.314 177.829 175.800 -0.476 0.000 1.089 161 F CA 2.661 60.417 58.000 -0.406 0.000 1.282 161 F CB -0.150 38.526 39.000 -0.539 0.000 1.010 161 F HN 0.500 nan 8.300 nan 0.000 0.485 162 H N -0.785 118.195 119.070 -0.150 0.000 2.507 162 H HA 0.323 4.879 4.556 0.000 0.000 0.294 162 H C 1.078 176.317 175.328 -0.149 0.000 1.064 162 H CA 0.005 55.931 56.048 -0.203 0.000 1.138 162 H CB -0.484 29.229 29.762 -0.081 0.000 1.515 162 H HN 0.197 nan 8.280 nan 0.000 0.547 163 G N 0.034 108.788 108.800 -0.077 0.000 2.599 163 G HA2 0.106 4.066 3.960 0.000 0.000 0.264 163 G HA3 0.106 4.066 3.960 0.000 0.000 0.264 163 G C 0.843 175.696 174.900 -0.078 0.000 1.200 163 G CA -0.394 44.672 45.100 -0.057 0.000 0.896 163 G HN 0.338 nan 8.290 nan 0.000 0.536 164 I N -0.157 120.375 120.570 -0.063 0.000 2.716 164 I HA -0.026 4.144 4.170 0.000 0.000 0.259 164 I C 2.640 178.712 176.117 -0.075 0.000 1.172 164 I CA 1.110 62.368 61.300 -0.069 0.000 1.478 164 I CB -0.101 37.862 38.000 -0.062 0.000 1.104 164 I HN 0.386 nan 8.210 nan 0.000 0.439 165 S N 0.784 116.444 115.700 -0.065 0.000 2.359 165 S HA -0.283 4.187 4.470 0.000 0.000 0.222 165 S C 2.167 176.734 174.600 -0.055 0.000 1.038 165 S CA 1.866 60.034 58.200 -0.054 0.000 1.051 165 S CB -0.499 62.682 63.200 -0.032 0.000 0.944 165 S HN 0.486 nan 8.310 nan 0.000 0.433 166 R N 0.958 121.421 120.500 -0.062 0.000 2.120 166 R HA -0.074 4.266 4.340 0.000 0.000 0.234 166 R C 2.311 178.568 176.300 -0.073 0.000 1.123 166 R CA 1.289 57.357 56.100 -0.054 0.000 0.975 166 R CB -0.163 30.103 30.300 -0.057 0.000 0.866 166 R HN 0.504 nan 8.270 nan 0.000 0.446 167 Q N -0.806 118.940 119.800 -0.090 0.000 2.297 167 Q HA -0.027 4.313 4.340 0.000 0.000 0.204 167 Q C 1.567 177.515 176.000 -0.086 0.000 0.962 167 Q CA 1.314 57.064 55.803 -0.089 0.000 0.879 167 Q CB 0.377 29.061 28.738 -0.089 0.000 0.947 167 Q HN 0.249 nan 8.270 nan 0.000 0.462 168 S N 0.269 115.917 115.700 -0.086 0.000 2.562 168 S HA 0.108 4.579 4.470 0.000 0.000 0.221 168 S C 0.704 175.247 174.600 -0.094 0.000 0.975 168 S CA 0.199 58.345 58.200 -0.090 0.000 0.918 168 S CB 0.184 63.327 63.200 -0.095 0.000 0.772 168 S HN 0.225 nan 8.310 nan 0.000 0.531 169 I N 2.702 123.198 120.570 -0.124 0.000 2.396 169 I HA 0.250 4.420 4.170 0.000 0.000 0.292 169 I C -2.527 173.444 176.117 -0.243 0.000 0.999 169 I CA -2.671 58.478 61.300 -0.252 0.000 1.310 169 I CB 0.852 38.713 38.000 -0.231 0.000 1.404 169 I HN -0.175 nan 8.210 nan 0.000 0.496 170 P HA -0.020 nan 4.420 nan 0.000 0.262 170 P C 0.418 177.626 177.300 -0.153 0.000 1.199 170 P CA 0.124 63.112 63.100 -0.186 0.000 0.763 170 P CB 0.857 32.450 31.700 -0.178 0.000 0.790 171 A N 4.479 127.238 122.820 -0.102 0.000 1.958 171 A HA -0.269 4.051 4.320 0.000 0.000 0.221 171 A C 1.766 179.305 177.584 -0.074 0.000 1.178 171 A CA 1.686 53.676 52.037 -0.079 0.000 0.642 171 A CB -0.913 18.052 19.000 -0.059 0.000 0.816 171 A HN 0.615 nan 8.150 nan 0.000 0.453 172 E N -1.370 118.788 120.200 -0.070 0.000 2.472 172 E HA -0.096 4.254 4.350 0.000 0.000 0.200 172 E C 1.932 178.497 176.600 -0.058 0.000 1.046 172 E CA 0.465 56.831 56.400 -0.057 0.000 0.871 172 E CB -0.044 29.629 29.700 -0.045 0.000 0.806 172 E HN 0.557 nan 8.360 nan 0.000 0.533 173 R N 0.003 120.454 120.500 -0.081 0.000 2.300 173 R HA 0.174 4.514 4.340 0.000 0.000 0.199 173 R C 0.046 176.317 176.300 -0.048 0.000 0.920 173 R CA 0.050 56.109 56.100 -0.070 0.000 1.046 173 R CB 0.450 30.674 30.300 -0.125 0.000 0.984 173 R HN -0.003 nan 8.270 nan 0.000 0.493 174 L N 1.751 122.940 121.223 -0.056 0.000 2.334 174 L HA 0.391 4.731 4.340 0.000 0.000 0.276 174 L C -0.685 176.152 176.870 -0.055 0.000 1.014 174 L CA -0.897 53.922 54.840 -0.034 0.000 0.815 174 L CB 1.925 43.964 42.059 -0.034 0.000 1.268 174 L HN -0.018 nan 8.230 nan 0.000 0.428 175 K N 2.172 122.544 120.400 -0.047 0.000 2.425 175 K HA 0.589 4.909 4.320 0.000 0.000 0.259 175 K C -1.225 175.202 176.600 -0.287 0.000 0.978 175 K CA -0.687 55.494 56.287 -0.176 0.000 0.883 175 K CB 1.838 34.242 32.500 -0.160 0.000 1.110 175 K HN 0.241 nan 8.250 nan 0.000 0.436 176 V N 4.135 123.815 119.914 -0.390 0.000 2.546 176 V HA 0.373 4.493 4.120 0.000 0.000 0.284 176 V C -0.768 174.939 176.094 -0.646 0.000 1.050 176 V CA -0.414 61.637 62.300 -0.416 0.000 0.981 176 V CB 0.041 31.724 31.823 -0.233 0.000 0.990 176 V HN 0.592 nan 8.190 nan 0.000 0.474 177 F N 2.946 122.761 119.950 -0.226 0.000 2.507 177 F HA 0.660 5.188 4.527 0.000 0.000 0.328 177 F C 0.071 175.797 175.800 -0.123 0.000 1.136 177 F CA -0.532 57.428 58.000 -0.067 0.000 0.930 177 F CB 1.627 40.720 39.000 0.154 0.000 1.166 177 F HN 0.517 nan 8.300 nan 0.000 0.436 178 E N 2.705 122.963 120.200 0.097 0.000 2.383 178 E HA 0.612 4.962 4.350 0.000 0.000 0.275 178 E C -1.546 175.090 176.600 0.061 0.000 0.918 178 E CA -0.984 55.492 56.400 0.128 0.000 0.764 178 E CB 2.088 31.921 29.700 0.221 0.000 1.252 178 E HN 0.475 nan 8.360 nan 0.000 0.449 179 R N 2.869 123.373 120.500 0.007 0.000 2.522 179 R HA 0.392 4.732 4.340 0.000 0.000 0.283 179 R C -2.053 174.081 176.300 -0.277 0.000 1.074 179 R CA -0.572 55.434 56.100 -0.158 0.000 0.925 179 R CB 1.752 31.927 30.300 -0.208 0.000 1.205 179 R HN 0.370 nan 8.270 nan 0.000 0.436 180 V N 5.748 125.485 119.914 -0.295 0.000 2.417 180 V HA 0.436 4.556 4.120 0.000 0.000 0.291 180 V C -0.547 175.289 176.094 -0.430 0.000 1.024 180 V CA -0.773 61.366 62.300 -0.269 0.000 0.861 180 V CB 1.364 33.112 31.823 -0.125 0.000 0.985 180 V HN 0.543 nan 8.190 nan 0.000 0.436 181 Y N 5.868 126.009 120.300 -0.266 0.000 2.301 181 Y HA 0.333 4.883 4.550 0.000 0.000 0.325 181 Y C -1.185 174.362 175.900 -0.589 0.000 1.203 181 Y CA -2.076 55.706 58.100 -0.531 0.000 1.255 181 Y CB 0.861 38.817 38.460 -0.840 0.000 1.232 181 Y HN 0.450 nan 8.280 nan 0.000 0.501 182 P HA 0.010 nan 4.420 nan 0.000 0.258 182 P C -1.168 176.030 177.300 -0.170 0.000 1.403 182 P CA 0.619 63.559 63.100 -0.267 0.000 0.826 182 P CB -0.541 31.106 31.700 -0.089 0.000 1.414 183 F N -2.952 117.006 119.950 0.014 0.000 2.686 183 F HA 0.797 5.324 4.527 0.000 0.000 0.311 183 F C -0.188 175.620 175.800 0.013 0.000 1.128 183 F CA -1.629 56.377 58.000 0.010 0.000 0.946 183 F CB 0.491 39.482 39.000 -0.014 0.000 1.336 183 F HN -0.134 nan 8.300 nan 0.000 0.457 184 G N -0.861 108.144 108.800 0.342 0.000 2.816 184 G HA2 0.550 4.510 3.960 0.000 0.000 0.288 184 G HA3 0.550 4.510 3.960 0.000 0.000 0.288 184 G C -2.571 172.586 174.900 0.429 0.000 1.334 184 G CA -0.828 44.422 45.100 0.250 0.000 0.978 184 G HN 0.570 nan 8.290 nan 0.000 0.493 185 W N 0.180 121.526 121.300 0.077 0.000 2.417 185 W HA 0.534 5.194 4.660 0.000 0.000 0.315 185 W C -0.651 175.931 176.519 0.105 0.000 1.045 185 W CA -1.164 56.246 57.345 0.109 0.000 1.221 185 W CB 1.576 31.086 29.460 0.083 0.000 1.309 185 W HN 0.293 nan 8.180 nan 0.000 0.453 186 L N 4.667 126.025 121.223 0.226 0.000 2.261 186 L HA 0.758 5.098 4.340 0.000 0.000 0.289 186 L C 0.298 177.243 176.870 0.125 0.000 1.059 186 L CA -0.057 54.809 54.840 0.043 0.000 0.816 186 L CB 0.175 42.079 42.059 -0.258 0.000 1.191 186 L HN 0.407 nan 8.230 nan 0.000 0.431 187 G N 5.237 114.072 108.800 0.059 0.000 2.389 187 G HA2 0.575 4.535 3.960 0.000 0.000 0.328 187 G HA3 0.575 4.535 3.960 0.000 0.000 0.328 187 G C -1.662 172.934 174.900 -0.506 0.000 1.133 187 G CA -0.614 44.334 45.100 -0.252 0.000 0.891 187 G HN 0.742 nan 8.290 nan 0.000 0.485 188 L N 2.105 122.892 121.223 -0.727 0.000 2.439 188 L HA 0.615 4.955 4.340 0.000 0.000 0.270 188 L C -1.376 175.220 176.870 -0.457 0.000 0.972 188 L CA -1.014 53.372 54.840 -0.758 0.000 0.836 188 L CB 1.876 43.033 42.059 -1.503 0.000 1.255 188 L HN 0.458 nan 8.230 nan 0.000 0.404 189 L N 5.468 126.511 121.223 -0.299 0.000 2.275 189 L HA 0.884 5.224 4.340 0.000 0.000 0.288 189 L C -0.463 176.367 176.870 -0.066 0.000 1.046 189 L CA 0.174 54.912 54.840 -0.170 0.000 0.805 189 L CB 1.305 43.280 42.059 -0.141 0.000 1.193 189 L HN 0.701 nan 8.230 nan 0.000 0.426 190 A N 3.249 126.091 122.820 0.037 0.000 2.454 190 A HA 0.510 4.831 4.320 0.000 0.000 0.302 190 A C -0.636 177.008 177.584 0.100 0.000 1.079 190 A CA -0.602 51.517 52.037 0.137 0.000 0.731 190 A CB 1.056 20.282 19.000 0.377 0.000 1.299 190 A HN 0.613 nan 8.150 nan 0.000 0.413 191 D N 1.954 122.404 120.400 0.083 0.000 3.085 191 D HA 0.278 4.918 4.640 0.000 0.000 0.243 191 D C 0.158 176.494 176.300 0.060 0.000 1.232 191 D CA 0.591 54.623 54.000 0.053 0.000 0.913 191 D CB -0.168 40.652 40.800 0.035 0.000 1.108 191 D HN 0.627 nan 8.370 nan 0.000 0.468 192 T N -2.132 112.475 114.554 0.088 0.000 2.916 192 T HA 0.606 4.956 4.350 0.000 0.000 0.292 192 T C -2.884 171.863 174.700 0.078 0.000 1.055 192 T CA -2.185 59.959 62.100 0.073 0.000 1.009 192 T CB 2.465 71.378 68.868 0.075 0.000 1.118 192 T HN -0.144 nan 8.240 nan 0.000 0.497 193 P HA 0.255 nan 4.420 nan 0.000 0.271 193 P C -2.476 174.881 177.300 0.094 0.000 1.220 193 P CA -1.323 61.813 63.100 0.059 0.000 0.768 193 P CB -0.330 31.392 31.700 0.036 0.000 0.848 194 P HA -0.067 nan 4.420 nan 0.000 0.268 194 P C 1.053 178.436 177.300 0.139 0.000 1.208 194 P CA 0.003 63.174 63.100 0.119 0.000 0.777 194 P CB 0.881 32.614 31.700 0.054 0.000 0.875 195 V N 0.917 120.952 119.914 0.201 0.000 2.970 195 V HA -0.044 4.076 4.120 0.000 0.000 0.260 195 V C 0.962 177.119 176.094 0.105 0.000 1.100 195 V CA 1.832 64.216 62.300 0.141 0.000 1.122 195 V CB -0.275 31.643 31.823 0.158 0.000 0.721 195 V HN 0.754 nan 8.190 nan 0.000 0.483 196 S N -1.842 113.923 115.700 0.108 0.000 2.579 196 S HA 0.339 4.809 4.470 0.000 0.000 0.272 196 S C 0.558 175.227 174.600 0.115 0.000 1.141 196 S CA -0.215 58.054 58.200 0.115 0.000 0.843 196 S CB 1.230 64.476 63.200 0.077 0.000 1.122 196 S HN 0.604 nan 8.310 nan 0.000 0.468 197 H N 1.509 120.570 119.070 -0.014 0.000 2.555 197 H HA 0.406 4.962 4.556 0.000 0.000 0.269 197 H C -0.001 175.228 175.328 -0.165 0.000 0.988 197 H CA 0.300 56.310 56.048 -0.064 0.000 1.178 197 H CB 0.180 29.895 29.762 -0.079 0.000 1.373 197 H HN 0.565 nan 8.280 nan 0.000 0.588 198 E N 0.173 120.096 120.200 -0.463 0.000 2.392 198 E HA 0.391 4.741 4.350 0.000 0.000 0.269 198 E C -1.004 175.576 176.600 -0.033 0.000 0.924 198 E CA -1.319 54.879 56.400 -0.335 0.000 0.784 198 E CB 2.223 31.632 29.700 -0.485 0.000 1.292 198 E HN -0.052 nan 8.360 nan 0.000 0.447 199 L N 1.463 122.738 121.223 0.088 0.000 2.417 199 L HA 0.295 4.635 4.340 0.000 0.000 0.268 199 L C -0.306 176.571 176.870 0.013 0.000 1.158 199 L CA 0.577 55.439 54.840 0.037 0.000 0.819 199 L CB 0.264 42.358 42.059 0.059 0.000 1.112 199 L HN 0.381 nan 8.230 nan 0.000 0.458 200 I N 2.846 123.379 120.570 -0.062 0.000 2.439 200 I HA 0.231 4.401 4.170 0.000 0.000 0.283 200 I C -1.158 174.886 176.117 -0.122 0.000 1.023 200 I CA -0.590 60.696 61.300 -0.023 0.000 1.100 200 I CB 0.950 38.938 38.000 -0.019 0.000 1.238 200 I HN 0.367 nan 8.210 nan 0.000 0.445 201 Y N 4.873 125.151 120.300 -0.037 0.000 2.341 201 Y HA 0.626 5.176 4.550 0.000 0.000 0.340 201 Y C 0.498 176.331 175.900 -0.111 0.000 0.997 201 Y CA -0.459 57.602 58.100 -0.064 0.000 1.149 201 Y CB 1.641 40.165 38.460 0.106 0.000 1.171 201 Y HN 0.585 nan 8.280 nan 0.000 0.494 202 A N 3.825 126.526 122.820 -0.198 0.000 2.330 202 A HA 0.457 4.777 4.320 0.000 0.000 0.313 202 A C -0.951 176.588 177.584 -0.075 0.000 1.124 202 A CA -0.856 51.112 52.037 -0.115 0.000 0.774 202 A CB 0.762 19.664 19.000 -0.164 0.000 1.198 202 A HN 0.666 nan 8.150 nan 0.000 0.465 203 N N 1.658 120.401 118.700 0.071 0.000 2.425 203 N HA 0.414 5.154 4.740 0.000 0.000 0.268 203 N C -1.122 174.448 175.510 0.100 0.000 0.991 203 N CA 0.032 53.132 53.050 0.083 0.000 0.931 203 N CB 0.711 39.250 38.487 0.086 0.000 1.130 203 N HN 0.840 nan 8.380 nan 0.000 0.493 204 H N 2.515 121.567 119.070 -0.029 0.000 2.895 204 H HA 0.462 5.018 4.556 0.000 0.000 0.373 204 H C -1.957 173.359 175.328 -0.020 0.000 1.174 204 H CA -1.509 54.520 56.048 -0.032 0.000 1.144 204 H CB 2.180 31.896 29.762 -0.075 0.000 1.793 204 H HN 0.321 nan 8.280 nan 0.000 0.551 205 P HA -0.084 nan 4.420 nan 0.000 0.218 205 P C 0.713 178.037 177.300 0.040 0.000 1.148 205 P CA 1.307 64.318 63.100 -0.148 0.000 0.822 205 P CB 0.247 31.809 31.700 -0.231 0.000 0.784 206 R N -1.379 119.271 120.500 0.251 0.000 2.276 206 R HA 0.299 4.640 4.340 0.000 0.000 0.203 206 R C 1.007 177.364 176.300 0.095 0.000 1.017 206 R CA 0.612 56.825 56.100 0.188 0.000 1.010 206 R CB -0.243 30.177 30.300 0.201 0.000 0.900 206 R HN 0.210 nan 8.270 nan 0.000 0.469 207 G N 0.386 109.234 108.800 0.079 0.000 2.355 207 G HA2 -0.142 3.818 3.960 0.000 0.000 0.619 207 G HA3 -0.142 3.818 3.960 0.000 0.000 0.619 207 G C -1.226 173.657 174.900 -0.029 0.000 1.337 207 G CA -0.973 44.122 45.100 -0.009 0.000 0.993 207 G HN 0.096 nan 8.290 nan 0.000 0.599 208 F N 1.231 120.994 119.950 -0.312 0.000 2.506 208 F HA 0.630 5.157 4.527 0.000 0.000 0.351 208 F C 0.573 176.151 175.800 -0.370 0.000 1.136 208 F CA 0.959 58.708 58.000 -0.417 0.000 1.298 208 F CB 0.942 39.455 39.000 -0.813 0.000 1.145 208 F HN 1.328 nan 8.300 nan 0.000 0.593 209 A N 5.722 127.802 122.820 -1.233 0.000 2.515 209 A HA 0.738 5.058 4.320 0.000 0.000 0.298 209 A C -2.277 174.506 177.584 -1.335 0.000 1.059 209 A CA -0.694 50.741 52.037 -1.003 0.000 0.698 209 A CB 1.591 20.263 19.000 -0.547 0.000 1.289 209 A HN 0.943 nan 8.150 nan 0.000 0.404 210 L N 1.075 121.800 121.223 -0.830 0.000 2.464 210 L HA 0.705 5.045 4.340 0.000 0.000 0.266 210 L C -1.401 175.353 176.870 -0.194 0.000 0.965 210 L CA -0.292 54.187 54.840 -0.603 0.000 0.833 210 L CB 1.543 43.243 42.059 -0.599 0.000 1.296 210 L HN 0.671 nan 8.230 nan 0.000 0.405 211 C N 3.321 122.530 119.300 -0.152 0.000 2.239 211 C HA 0.815 5.275 4.460 0.000 0.000 0.323 211 C C 0.701 175.588 174.990 -0.171 0.000 1.205 211 C CA -0.290 58.715 59.018 -0.022 0.000 1.584 211 C CB -0.175 27.644 27.740 0.132 0.000 2.201 211 C HN 0.894 nan 8.230 nan 0.000 0.475 212 S N 1.878 117.401 115.700 -0.295 0.000 2.823 212 S HA 0.829 5.299 4.470 0.000 0.000 0.316 212 S C -1.098 173.347 174.600 -0.258 0.000 1.116 212 S CA -0.406 57.681 58.200 -0.187 0.000 0.911 212 S CB 1.522 64.688 63.200 -0.056 0.000 1.276 212 S HN 0.885 nan 8.310 nan 0.000 0.565 213 Q N -0.282 119.444 119.800 -0.124 0.000 2.685 213 Q HA 0.593 4.934 4.340 0.000 0.000 0.301 213 Q C -0.803 175.171 176.000 -0.044 0.000 0.924 213 Q CA -1.019 54.729 55.803 -0.092 0.000 0.755 213 Q CB 0.930 29.665 28.738 -0.006 0.000 1.470 213 Q HN 0.440 nan 8.270 nan 0.000 0.434 214 R N -0.383 120.102 120.500 -0.024 0.000 2.492 214 R HA 0.334 4.674 4.340 0.000 0.000 0.219 214 R C 0.202 176.523 176.300 0.035 0.000 0.886 214 R CA 1.247 57.342 56.100 -0.009 0.000 1.003 214 R CB 1.341 31.619 30.300 -0.037 0.000 1.345 214 R HN 0.902 nan 8.270 nan 0.000 0.631 215 S N -2.112 113.614 115.700 0.043 0.000 2.694 215 S HA 0.459 4.929 4.470 0.000 0.000 0.273 215 S C 0.383 175.021 174.600 0.063 0.000 1.180 215 S CA -0.122 58.118 58.200 0.067 0.000 0.864 215 S CB 0.799 64.033 63.200 0.058 0.000 1.198 215 S HN -0.021 nan 8.310 nan 0.000 0.499 216 A N 0.604 123.462 122.820 0.064 0.000 2.121 216 A HA 0.232 4.552 4.320 0.000 0.000 0.218 216 A C 1.558 179.169 177.584 0.046 0.000 1.154 216 A CA 1.732 53.803 52.037 0.057 0.000 0.679 216 A CB -1.106 17.925 19.000 0.052 0.000 0.795 216 A HN 1.591 nan 8.150 nan 0.000 0.458 217 T N -3.864 110.714 114.554 0.040 0.000 3.288 217 T HA 0.484 4.834 4.350 0.000 0.000 0.293 217 T C 0.008 174.728 174.700 0.033 0.000 1.008 217 T CA -0.422 61.699 62.100 0.035 0.000 0.929 217 T CB -0.142 68.742 68.868 0.028 0.000 1.152 217 T HN 0.319 nan 8.240 nan 0.000 0.517 218 R N 0.814 121.332 120.500 0.029 0.000 2.510 218 R HA 0.589 4.929 4.340 0.000 0.000 0.287 218 R C -1.480 174.812 176.300 -0.013 0.000 1.084 218 R CA -0.168 55.942 56.100 0.015 0.000 0.934 218 R CB 1.612 31.913 30.300 0.002 0.000 1.201 218 R HN 0.206 nan 8.270 nan 0.000 0.431 219 S N 2.251 117.938 115.700 -0.022 0.000 2.621 219 S HA 0.626 5.096 4.470 0.000 0.000 0.302 219 S C -1.074 173.365 174.600 -0.268 0.000 1.093 219 S CA -0.825 57.275 58.200 -0.166 0.000 1.017 219 S CB 1.814 64.944 63.200 -0.116 0.000 1.077 219 S HN 0.558 nan 8.310 nan 0.000 0.517 220 R N 1.084 121.282 120.500 -0.504 0.000 2.502 220 R HA 0.511 4.852 4.340 0.000 0.000 0.298 220 R C -2.354 173.523 176.300 -0.705 0.000 1.018 220 R CA -0.346 55.464 56.100 -0.484 0.000 0.899 220 R CB 0.161 30.276 30.300 -0.308 0.000 1.181 220 R HN 0.653 nan 8.270 nan 0.000 0.444 221 Y N 3.480 123.564 120.300 -0.360 0.000 2.468 221 Y HA 0.572 5.123 4.550 0.000 0.000 0.342 221 Y C -0.759 174.923 175.900 -0.363 0.000 1.021 221 Y CA -0.546 57.428 58.100 -0.209 0.000 1.079 221 Y CB 1.905 40.417 38.460 0.088 0.000 1.226 221 Y HN 0.455 nan 8.280 nan 0.000 0.460 222 Y N 0.319 120.660 120.300 0.068 0.000 2.524 222 Y HA 0.671 5.221 4.550 0.000 0.000 0.347 222 Y C -0.752 174.993 175.900 -0.259 0.000 1.005 222 Y CA -1.426 56.621 58.100 -0.088 0.000 1.025 222 Y CB 2.153 40.384 38.460 -0.382 0.000 1.275 222 Y HN 0.386 nan 8.280 nan 0.000 0.460 223 V N -0.466 119.423 119.914 -0.041 0.000 2.841 223 V HA 0.508 4.628 4.120 0.000 0.000 0.310 223 V C -0.888 175.131 176.094 -0.124 0.000 1.090 223 V CA -1.119 61.047 62.300 -0.223 0.000 0.930 223 V CB 1.760 33.368 31.823 -0.358 0.000 1.014 223 V HN 0.868 nan 8.190 nan 0.000 0.425 224 Q N 2.448 122.205 119.800 -0.072 0.000 2.311 224 Q HA 0.566 4.906 4.340 0.000 0.000 0.272 224 Q C -0.559 175.446 176.000 0.008 0.000 1.012 224 Q CA -0.084 55.747 55.803 0.047 0.000 0.891 224 Q CB 1.487 30.215 28.738 -0.017 0.000 1.201 224 Q HN 1.396 nan 8.270 nan 0.000 0.391 225 V N 1.292 121.255 119.914 0.083 0.000 3.007 225 V HA 0.688 4.808 4.120 0.000 0.000 0.311 225 V C -2.800 173.400 176.094 0.176 0.000 1.120 225 V CA -2.648 59.696 62.300 0.073 0.000 0.980 225 V CB 1.582 33.365 31.823 -0.067 0.000 1.033 225 V HN 0.725 nan 8.190 nan 0.000 0.429 226 P HA 0.359 nan 4.420 nan 0.000 0.272 226 P C 0.883 178.278 177.300 0.158 0.000 1.230 226 P CA -0.230 62.984 63.100 0.190 0.000 0.788 226 P CB 0.563 32.364 31.700 0.168 0.000 0.949 227 L N 0.582 121.882 121.223 0.129 0.000 2.456 227 L HA -0.099 4.241 4.340 0.000 0.000 0.224 227 L C 1.814 178.741 176.870 0.094 0.000 1.148 227 L CA 1.436 56.333 54.840 0.096 0.000 0.825 227 L CB -1.099 40.997 42.059 0.061 0.000 0.937 227 L HN 0.501 nan 8.230 nan 0.000 0.450 228 T N -4.470 110.148 114.554 0.107 0.000 3.113 228 T HA 0.056 4.406 4.350 0.000 0.000 0.256 228 T C 0.782 175.560 174.700 0.130 0.000 1.131 228 T CA -0.133 62.029 62.100 0.104 0.000 1.074 228 T CB -0.073 68.854 68.868 0.098 0.000 0.944 228 T HN 0.063 nan 8.240 nan 0.000 0.516 229 E N 1.928 122.226 120.200 0.164 0.000 2.373 229 E HA 0.413 4.764 4.350 0.000 0.000 0.263 229 E C -0.417 176.297 176.600 0.189 0.000 1.073 229 E CA -0.050 56.489 56.400 0.232 0.000 0.894 229 E CB 0.982 30.867 29.700 0.309 0.000 1.008 229 E HN 0.502 nan 8.360 nan 0.000 0.420 230 K N 0.798 121.337 120.400 0.232 0.000 2.270 230 K HA 0.233 4.553 4.320 0.000 0.000 0.255 230 K C 0.795 177.543 176.600 0.248 0.000 0.936 230 K CA -0.555 55.838 56.287 0.176 0.000 0.809 230 K CB 2.394 34.974 32.500 0.132 0.000 1.131 230 K HN 0.150 nan 8.250 nan 0.000 0.427 231 V N 2.955 122.965 119.914 0.160 0.000 2.469 231 V HA -0.237 3.884 4.120 0.000 0.000 0.251 231 V C 1.819 178.028 176.094 0.191 0.000 1.064 231 V CA 2.111 64.502 62.300 0.152 0.000 1.066 231 V CB -0.314 31.543 31.823 0.057 0.000 0.667 231 V HN 0.863 nan 8.190 nan 0.000 0.461 232 E N -0.735 119.547 120.200 0.138 0.000 2.338 232 E HA -0.218 4.132 4.350 0.000 0.000 0.197 232 E C 1.233 177.896 176.600 0.105 0.000 1.007 232 E CA 1.314 57.775 56.400 0.102 0.000 0.849 232 E CB -0.529 29.210 29.700 0.064 0.000 0.774 232 E HN 0.618 nan 8.360 nan 0.000 0.506 233 D N -0.307 120.186 120.400 0.153 0.000 2.349 233 D HA 0.019 4.659 4.640 0.000 0.000 0.224 233 D C -0.710 175.528 176.300 -0.104 0.000 1.029 233 D CA 0.329 54.349 54.000 0.033 0.000 0.879 233 D CB -0.153 40.666 40.800 0.031 0.000 0.906 233 D HN 0.213 nan 8.370 nan 0.000 0.528 234 W N 1.663 122.975 121.300 0.021 0.000 2.338 234 W HA 0.312 4.972 4.660 0.000 0.000 0.315 234 W C 0.239 176.763 176.519 0.009 0.000 1.005 234 W CA -0.849 56.512 57.345 0.027 0.000 1.380 234 W CB 0.584 30.073 29.460 0.048 0.000 1.235 234 W HN -0.273 nan 8.180 nan 0.000 0.409 235 S N 0.327 116.105 115.700 0.131 0.000 2.624 235 S HA 0.127 4.597 4.470 0.000 0.000 0.263 235 S C 0.907 175.584 174.600 0.128 0.000 1.287 235 S CA -0.334 57.924 58.200 0.097 0.000 0.990 235 S CB 1.433 64.663 63.200 0.051 0.000 0.950 235 S HN 0.436 nan 8.310 nan 0.000 0.561 236 D N 0.791 121.246 120.400 0.091 0.000 2.123 236 D HA -0.137 4.503 4.640 0.000 0.000 0.196 236 D C 1.787 178.210 176.300 0.205 0.000 0.992 236 D CA 1.749 55.790 54.000 0.068 0.000 0.833 236 D CB -0.478 40.424 40.800 0.170 0.000 0.954 236 D HN 0.893 nan 8.370 nan 0.000 0.455 237 E N 0.744 121.084 120.200 0.233 0.000 2.070 237 E HA -0.242 4.108 4.350 0.000 0.000 0.197 237 E C 2.180 178.892 176.600 0.188 0.000 1.004 237 E CA 1.100 57.642 56.400 0.236 0.000 0.805 237 E CB 0.060 29.836 29.700 0.126 0.000 0.744 237 E HN 0.086 nan 8.360 nan 0.000 0.451 238 R N -0.728 119.846 120.500 0.123 0.000 2.092 238 R HA -0.148 4.192 4.340 0.000 0.000 0.231 238 R C 2.292 178.712 176.300 0.200 0.000 1.119 238 R CA 1.396 57.535 56.100 0.064 0.000 0.970 238 R CB -0.392 29.849 30.300 -0.098 0.000 0.864 238 R HN 0.295 nan 8.270 nan 0.000 0.440 239 F N -0.084 119.945 119.950 0.133 0.000 2.075 239 F HA -0.194 4.333 4.527 0.000 0.000 0.297 239 F C 1.539 177.294 175.800 -0.075 0.000 1.113 239 F CA 1.768 59.788 58.000 0.034 0.000 1.218 239 F CB -0.469 38.361 39.000 -0.283 0.000 0.984 239 F HN 0.055 nan 8.300 nan 0.000 0.472 240 W N 0.360 121.736 121.300 0.126 0.000 2.338 240 W HA -0.213 4.447 4.660 0.000 0.000 0.304 240 W C 2.555 178.983 176.519 -0.152 0.000 1.212 240 W CA 1.436 58.750 57.345 -0.051 0.000 1.264 240 W CB -1.053 28.417 29.460 0.016 0.000 1.142 240 W HN -0.111 nan 8.180 nan 0.000 0.512 241 T N -0.117 114.520 114.554 0.138 0.000 2.708 241 T HA -0.248 4.102 4.350 0.000 0.000 0.266 241 T C 1.440 176.107 174.700 -0.054 0.000 1.037 241 T CA 1.779 63.897 62.100 0.029 0.000 1.146 241 T CB -0.341 68.542 68.868 0.026 0.000 0.865 241 T HN 0.024 nan 8.240 nan 0.000 0.435 242 E N 1.107 121.262 120.200 -0.075 0.000 2.047 242 E HA -0.026 4.324 4.350 0.000 0.000 0.191 242 E C 2.049 178.490 176.600 -0.265 0.000 0.987 242 E CA 0.755 57.087 56.400 -0.114 0.000 0.799 242 E CB -0.658 29.064 29.700 0.037 0.000 0.752 242 E HN 0.340 nan 8.360 nan 0.000 0.449 243 L N 0.455 121.422 121.223 -0.427 0.000 1.989 243 L HA -0.253 4.087 4.340 0.000 0.000 0.211 243 L C 2.200 178.895 176.870 -0.290 0.000 1.071 243 L CA 1.942 56.503 54.840 -0.464 0.000 0.749 243 L CB -0.365 41.352 42.059 -0.571 0.000 0.890 243 L HN 0.181 nan 8.230 nan 0.000 0.431 244 K N -0.380 119.906 120.400 -0.190 0.000 2.074 244 K HA -0.213 4.107 4.320 0.000 0.000 0.209 244 K C 1.981 178.471 176.600 -0.183 0.000 1.048 244 K CA 1.618 57.816 56.287 -0.149 0.000 0.926 244 K CB -0.250 32.195 32.500 -0.091 0.000 0.713 244 K HN 0.468 nan 8.250 nan 0.000 0.444 245 A N 1.080 123.778 122.820 -0.203 0.000 2.067 245 A HA -0.130 4.190 4.320 0.000 0.000 0.219 245 A C 1.737 179.021 177.584 -0.500 0.000 1.158 245 A CA 1.132 53.024 52.037 -0.242 0.000 0.661 245 A CB -0.202 18.694 19.000 -0.173 0.000 0.801 245 A HN 0.229 nan 8.150 nan 0.000 0.452 246 R N -1.188 118.986 120.500 -0.543 0.000 2.300 246 R HA 0.343 4.683 4.340 0.000 0.000 0.199 246 R C -0.287 175.741 176.300 -0.454 0.000 0.920 246 R CA -0.097 55.518 56.100 -0.808 0.000 1.046 246 R CB 0.004 30.005 30.300 -0.498 0.000 0.984 246 R HN 0.380 nan 8.270 nan 0.000 0.493 247 L N 0.940 121.990 121.223 -0.288 0.000 2.332 247 L HA 0.447 4.788 4.340 0.000 0.000 0.269 247 L C -2.213 174.607 176.870 -0.084 0.000 1.016 247 L CA -2.509 52.240 54.840 -0.150 0.000 0.809 247 L CB 0.914 42.893 42.059 -0.134 0.000 1.280 247 L HN -0.303 nan 8.230 nan 0.000 0.447 248 P HA 0.051 nan 4.420 nan 0.000 0.268 248 P C 0.049 177.327 177.300 -0.038 0.000 1.205 248 P CA -0.008 63.075 63.100 -0.028 0.000 0.771 248 P CB 1.020 32.706 31.700 -0.024 0.000 0.858 249 A N 4.231 127.032 122.820 -0.032 0.000 1.903 249 A HA -0.255 4.065 4.320 0.000 0.000 0.219 249 A C 1.904 179.467 177.584 -0.035 0.000 1.191 249 A CA 1.932 53.948 52.037 -0.036 0.000 0.638 249 A CB -1.044 17.939 19.000 -0.028 0.000 0.823 249 A HN 0.704 nan 8.150 nan 0.000 0.451 250 E N 0.140 120.323 120.200 -0.029 0.000 2.153 250 E HA -0.134 4.216 4.350 0.000 0.000 0.194 250 E C 1.873 178.459 176.600 -0.024 0.000 0.988 250 E CA 1.735 58.121 56.400 -0.024 0.000 0.811 250 E CB -0.768 28.921 29.700 -0.019 0.000 0.746 250 E HN 0.392 nan 8.360 nan 0.000 0.466 251 V N 1.894 121.793 119.914 -0.025 0.000 2.346 251 V HA -0.076 4.044 4.120 0.000 0.000 0.244 251 V C 2.727 178.797 176.094 -0.039 0.000 1.037 251 V CA 1.536 63.824 62.300 -0.021 0.000 1.029 251 V CB -0.746 31.067 31.823 -0.017 0.000 0.663 251 V HN 0.411 nan 8.190 nan 0.000 0.454 252 A N 1.089 123.876 122.820 -0.056 0.000 1.978 252 A HA -0.250 4.070 4.320 0.000 0.000 0.220 252 A C 2.150 179.688 177.584 -0.076 0.000 1.170 252 A CA 1.924 53.916 52.037 -0.076 0.000 0.636 252 A CB -0.466 18.484 19.000 -0.083 0.000 0.810 252 A HN 0.803 nan 8.150 nan 0.000 0.448 253 E N -0.325 119.839 120.200 -0.060 0.000 2.371 253 E HA -0.060 4.290 4.350 0.000 0.000 0.194 253 E C 1.341 177.905 176.600 -0.061 0.000 1.012 253 E CA 0.921 57.285 56.400 -0.060 0.000 0.860 253 E CB -0.156 29.515 29.700 -0.047 0.000 0.811 253 E HN 0.560 nan 8.360 nan 0.000 0.502 254 K N 0.477 120.846 120.400 -0.052 0.000 2.404 254 K HA 0.148 4.468 4.320 0.000 0.000 0.194 254 K C 0.072 176.638 176.600 -0.056 0.000 1.023 254 K CA -0.357 55.904 56.287 -0.044 0.000 1.094 254 K CB 0.311 32.798 32.500 -0.021 0.000 0.841 254 K HN 0.046 nan 8.250 nan 0.000 0.523 255 L N 1.924 123.095 121.223 -0.086 0.000 2.418 255 L HA 0.044 4.384 4.340 0.000 0.000 0.274 255 L C -0.605 176.146 176.870 -0.198 0.000 1.135 255 L CA 0.209 54.970 54.840 -0.132 0.000 0.870 255 L CB 0.775 42.726 42.059 -0.180 0.000 1.154 255 L HN -0.215 nan 8.230 nan 0.000 0.462 256 V N 5.294 125.097 119.914 -0.185 0.000 2.350 256 V HA 0.406 4.526 4.120 0.000 0.000 0.276 256 V C 0.595 176.437 176.094 -0.419 0.000 1.028 256 V CA -0.241 61.924 62.300 -0.225 0.000 0.860 256 V CB 0.984 32.740 31.823 -0.113 0.000 0.990 256 V HN 0.968 nan 8.190 nan 0.000 0.453 257 T N 2.068 116.227 114.554 -0.659 0.000 2.884 257 T HA 0.938 5.288 4.350 0.000 0.000 0.277 257 T C 0.181 174.499 174.700 -0.637 0.000 0.976 257 T CA -0.170 61.158 62.100 -1.287 0.000 0.956 257 T CB 2.029 69.887 68.868 -1.683 0.000 1.113 257 T HN 1.200 nan 8.240 nan 0.000 0.554 258 G N 0.001 108.547 108.800 -0.424 0.000 2.338 258 G HA2 0.516 4.476 3.960 0.000 0.000 0.295 258 G HA3 0.516 4.476 3.960 0.000 0.000 0.295 258 G C -3.355 171.721 174.900 0.294 0.000 1.461 258 G CA -1.064 44.032 45.100 -0.007 0.000 0.817 258 G HN 0.723 nan 8.290 nan 0.000 0.556 259 P HA 0.288 nan 4.420 nan 0.000 0.269 259 P C 0.334 177.730 177.300 0.161 0.000 1.215 259 P CA 0.113 63.323 63.100 0.182 0.000 0.780 259 P CB 1.087 32.844 31.700 0.094 0.000 0.898 260 S N 1.569 117.321 115.700 0.087 0.000 2.562 260 S HA 0.276 4.746 4.470 0.000 0.000 0.275 260 S C 1.224 175.812 174.600 -0.020 0.000 1.281 260 S CA -0.786 57.412 58.200 -0.003 0.000 1.045 260 S CB 0.652 63.775 63.200 -0.127 0.000 0.962 260 S HN 0.359 nan 8.310 nan 0.000 0.503 261 L N 0.399 121.602 121.223 -0.034 0.000 2.249 261 L HA 0.384 4.724 4.340 0.000 0.000 0.207 261 L C 1.227 178.058 176.870 -0.066 0.000 1.090 261 L CA 0.654 55.471 54.840 -0.038 0.000 0.802 261 L CB -0.071 41.968 42.059 -0.033 0.000 0.947 261 L HN 0.726 nan 8.230 nan 0.000 0.453 262 E N 0.351 120.491 120.200 -0.100 0.000 2.372 262 E HA 0.363 4.714 4.350 0.000 0.000 0.279 262 E C -1.587 174.908 176.600 -0.175 0.000 0.946 262 E CA -0.449 55.882 56.400 -0.117 0.000 0.769 262 E CB 2.757 32.393 29.700 -0.106 0.000 1.230 262 E HN -0.114 nan 8.360 nan 0.000 0.442 263 K N 1.405 121.711 120.400 -0.157 0.000 2.535 263 K HA 0.475 4.795 4.320 0.000 0.000 0.251 263 K C -1.565 174.965 176.600 -0.117 0.000 0.942 263 K CA -0.439 55.730 56.287 -0.197 0.000 0.798 263 K CB 1.708 34.098 32.500 -0.183 0.000 1.267 263 K HN 0.649 nan 8.250 nan 0.000 0.434 264 S N 2.299 117.938 115.700 -0.101 0.000 2.587 264 S HA 0.557 5.027 4.470 0.000 0.000 0.269 264 S C -1.091 173.512 174.600 0.005 0.000 1.154 264 S CA -0.969 57.210 58.200 -0.034 0.000 0.824 264 S CB 0.927 64.118 63.200 -0.015 0.000 1.118 264 S HN 0.435 nan 8.310 nan 0.000 0.462 265 I N 1.479 122.066 120.570 0.028 0.000 2.362 265 I HA 0.633 4.803 4.170 0.000 0.000 0.289 265 I C 0.021 176.183 176.117 0.075 0.000 0.994 265 I CA -0.858 60.479 61.300 0.060 0.000 1.158 265 I CB 1.594 39.615 38.000 0.035 0.000 1.315 265 I HN 0.911 nan 8.210 nan 0.000 0.451 266 A N 9.281 132.167 122.820 0.110 0.000 2.258 266 A HA 0.720 5.040 4.320 0.000 0.000 0.316 266 A C -2.504 175.081 177.584 0.002 0.000 1.279 266 A CA -1.544 50.520 52.037 0.044 0.000 0.876 266 A CB 0.376 19.393 19.000 0.029 0.000 1.170 266 A HN 0.396 nan 8.150 nan 0.000 0.520 267 P HA 0.365 nan 4.420 nan 0.000 0.277 267 P C -0.931 176.293 177.300 -0.127 0.000 1.240 267 P CA -0.289 62.788 63.100 -0.038 0.000 0.798 267 P CB 1.045 32.731 31.700 -0.023 0.000 0.979 268 L N 2.999 124.145 121.223 -0.129 0.000 2.309 268 L HA 0.585 4.925 4.340 0.000 0.000 0.282 268 L C 0.948 177.833 176.870 0.025 0.000 1.036 268 L CA 0.044 54.782 54.840 -0.170 0.000 0.806 268 L CB 0.858 42.733 42.059 -0.306 0.000 1.220 268 L HN 0.566 nan 8.230 nan 0.000 0.429 269 R N 0.899 121.412 120.500 0.021 0.000 2.692 269 R HA 0.755 5.095 4.340 0.000 0.000 0.269 269 R C -1.635 174.722 176.300 0.095 0.000 1.030 269 R CA -0.627 55.509 56.100 0.060 0.000 0.882 269 R CB 1.534 31.762 30.300 -0.120 0.000 1.250 269 R HN 0.450 nan 8.270 nan 0.000 0.465 270 S N 1.690 117.470 115.700 0.133 0.000 2.473 270 S HA 0.731 5.201 4.470 0.000 0.000 0.307 270 S C -1.718 172.995 174.600 0.188 0.000 1.094 270 S CA -0.529 57.763 58.200 0.152 0.000 1.070 270 S CB 1.012 64.332 63.200 0.201 0.000 1.019 270 S HN 0.457 nan 8.310 nan 0.000 0.480 271 F N 3.022 122.961 119.950 -0.018 0.000 2.623 271 F HA 0.627 5.154 4.527 0.000 0.000 0.323 271 F C -1.818 174.005 175.800 0.038 0.000 1.158 271 F CA -0.449 57.577 58.000 0.044 0.000 1.030 271 F CB 0.926 39.956 39.000 0.050 0.000 1.280 271 F HN 0.360 nan 8.300 nan 0.000 0.474 272 V N 6.295 125.940 119.914 -0.447 0.000 2.841 272 V HA 0.687 4.808 4.120 0.000 0.000 0.310 272 V C -1.324 174.594 176.094 -0.293 0.000 1.090 272 V CA -0.972 61.135 62.300 -0.322 0.000 0.930 272 V CB 1.801 33.301 31.823 -0.539 0.000 1.014 272 V HN 0.701 nan 8.190 nan 0.000 0.425 273 V N 3.439 123.285 119.914 -0.115 0.000 2.680 273 V HA 0.680 4.800 4.120 0.000 0.000 0.309 273 V C -0.789 175.384 176.094 0.133 0.000 1.052 273 V CA -0.109 62.186 62.300 -0.009 0.000 0.908 273 V CB 2.089 33.927 31.823 0.025 0.000 1.001 273 V HN 1.033 nan 8.190 nan 0.000 0.431 274 E N 7.801 128.124 120.200 0.204 0.000 2.246 274 E HA 0.466 4.816 4.350 0.000 0.000 0.266 274 E C -2.688 173.994 176.600 0.137 0.000 0.880 274 E CA -1.675 54.847 56.400 0.203 0.000 0.762 274 E CB 2.763 32.654 29.700 0.319 0.000 1.180 274 E HN 0.553 nan 8.360 nan 0.000 0.416 275 P HA 0.206 nan 4.420 nan 0.000 0.302 275 P C -0.107 177.267 177.300 0.124 0.000 1.307 275 P CA -0.384 62.786 63.100 0.117 0.000 0.754 275 P CB 1.010 32.778 31.700 0.114 0.000 1.298 276 M N -1.155 118.540 119.600 0.158 0.000 2.576 276 M HA 0.147 4.627 4.480 0.000 0.000 0.322 276 M C 0.379 176.848 176.300 0.282 0.000 1.184 276 M CA 0.200 55.625 55.300 0.209 0.000 0.967 276 M CB 0.039 32.771 32.600 0.220 0.000 1.372 276 M HN 0.329 nan 8.290 nan 0.000 0.509 277 Q N -1.155 118.760 119.800 0.191 0.000 2.534 277 Q HA 0.489 4.829 4.340 0.000 0.000 0.290 277 Q C -1.354 174.673 176.000 0.045 0.000 0.991 277 Q CA -1.054 54.786 55.803 0.062 0.000 0.783 277 Q CB 1.953 30.743 28.738 0.086 0.000 1.470 277 Q HN 0.219 nan 8.270 nan 0.000 0.406 278 H N -0.515 118.425 119.070 -0.216 0.000 3.287 278 H HA 0.459 5.015 4.556 0.000 0.000 0.330 278 H C 0.278 175.482 175.328 -0.208 0.000 1.064 278 H CA 1.027 56.983 56.048 -0.154 0.000 1.544 278 H CB 1.059 30.759 29.762 -0.103 0.000 1.918 278 H HN 1.099 nan 8.280 nan 0.000 0.477 279 G N 4.282 112.794 108.800 -0.480 0.000 2.596 279 G HA2 -0.361 3.599 3.960 0.000 0.000 0.304 279 G HA3 -0.361 3.599 3.960 0.000 0.000 0.304 279 G C 0.773 175.473 174.900 -0.332 0.000 1.189 279 G CA 0.402 45.262 45.100 -0.401 0.000 0.986 279 G HN 0.576 nan 8.290 nan 0.000 0.548 280 R N 0.071 120.420 120.500 -0.251 0.000 2.334 280 R HA 0.304 4.644 4.340 0.000 0.000 0.220 280 R C 0.665 176.828 176.300 -0.228 0.000 0.917 280 R CA 0.052 56.087 56.100 -0.108 0.000 1.073 280 R CB -0.537 29.749 30.300 -0.023 0.000 1.056 280 R HN 0.436 nan 8.270 nan 0.000 0.506 281 L N 0.549 121.515 121.223 -0.428 0.000 2.295 281 L HA 0.487 4.827 4.340 0.000 0.000 0.285 281 L C -1.168 175.329 176.870 -0.623 0.000 1.035 281 L CA -0.454 54.196 54.840 -0.316 0.000 0.806 281 L CB 0.734 42.720 42.059 -0.122 0.000 1.214 281 L HN -0.163 nan 8.230 nan 0.000 0.426 282 F N 5.321 125.254 119.950 -0.028 0.000 2.518 282 F HA 0.522 5.049 4.527 0.000 0.000 0.323 282 F C -0.432 175.352 175.800 -0.026 0.000 1.129 282 F CA -0.676 57.261 58.000 -0.105 0.000 0.920 282 F CB 1.438 40.172 39.000 -0.443 0.000 1.160 282 F HN 0.232 nan 8.300 nan 0.000 0.440 283 L N 3.380 124.746 121.223 0.239 0.000 2.375 283 L HA 0.858 5.198 4.340 0.000 0.000 0.271 283 L C 0.011 177.026 176.870 0.242 0.000 1.107 283 L CA -0.726 54.221 54.840 0.180 0.000 0.806 283 L CB 1.331 43.469 42.059 0.132 0.000 1.146 283 L HN 0.783 nan 8.230 nan 0.000 0.447 284 A N 1.502 124.396 122.820 0.124 0.000 2.549 284 A HA 0.796 5.116 4.320 0.000 0.000 0.297 284 A C 0.025 177.603 177.584 -0.010 0.000 1.061 284 A CA 0.128 52.236 52.037 0.119 0.000 0.690 284 A CB 1.468 20.560 19.000 0.154 0.000 1.287 284 A HN 1.010 nan 8.150 nan 0.000 0.402 285 G N 1.376 110.142 108.800 -0.056 0.000 2.539 285 G HA2 -0.225 3.735 3.960 0.000 0.000 0.256 285 G HA3 -0.225 3.735 3.960 0.000 0.000 0.256 285 G C 0.331 175.055 174.900 -0.293 0.000 1.233 285 G CA 0.811 45.859 45.100 -0.087 0.000 0.936 285 G HN 0.875 nan 8.290 nan 0.000 0.571 286 D N 0.824 121.162 120.400 -0.104 0.000 2.311 286 D HA 0.154 4.794 4.640 0.000 0.000 0.212 286 D C 2.586 178.862 176.300 -0.040 0.000 0.972 286 D CA 1.895 55.861 54.000 -0.058 0.000 0.887 286 D CB -0.556 40.249 40.800 0.010 0.000 0.915 286 D HN 0.874 nan 8.370 nan 0.000 0.497 287 A N 0.175 122.951 122.820 -0.074 0.000 2.015 287 A HA 0.109 4.429 4.320 0.000 0.000 0.219 287 A C 2.142 179.716 177.584 -0.017 0.000 1.163 287 A CA 1.707 53.714 52.037 -0.051 0.000 0.646 287 A CB -0.117 18.862 19.000 -0.035 0.000 0.806 287 A HN 0.242 nan 8.150 nan 0.000 0.448 288 A N -1.249 121.501 122.820 -0.117 0.000 2.085 288 A HA 0.470 4.790 4.320 0.000 0.000 0.208 288 A C 0.607 178.249 177.584 0.097 0.000 1.191 288 A CA 0.964 52.975 52.037 -0.043 0.000 0.799 288 A CB 0.027 18.965 19.000 -0.103 0.000 0.877 288 A HN 0.825 nan 8.150 nan 0.000 0.473 289 H N -2.697 116.521 119.070 0.246 0.000 3.068 289 H HA 0.704 5.260 4.556 0.000 0.000 0.342 289 H C -1.469 173.948 175.328 0.149 0.000 1.284 289 H CA -1.319 54.879 56.048 0.251 0.000 1.181 289 H CB 0.411 30.170 29.762 -0.006 0.000 1.898 289 H HN -0.057 nan 8.280 nan 0.000 0.540 290 I N 2.274 123.023 120.570 0.299 0.000 2.545 290 I HA 0.490 4.660 4.170 0.000 0.000 0.292 290 I C -0.257 175.880 176.117 0.034 0.000 1.040 290 I CA -0.995 60.339 61.300 0.057 0.000 1.068 290 I CB 1.899 39.774 38.000 -0.208 0.000 1.251 290 I HN 0.708 nan 8.210 nan 0.000 0.424 291 V N 3.560 123.462 119.914 -0.019 0.000 2.769 291 V HA 0.680 4.800 4.120 0.000 0.000 0.312 291 V C -2.724 173.304 176.094 -0.110 0.000 1.061 291 V CA -2.492 59.786 62.300 -0.035 0.000 0.931 291 V CB 1.665 33.466 31.823 -0.038 0.000 1.010 291 V HN 0.480 nan 8.190 nan 0.000 0.433 292 P HA 0.239 nan 4.420 nan 0.000 0.269 292 P C -2.056 175.018 177.300 -0.377 0.000 1.209 292 P CA -1.182 61.724 63.100 -0.323 0.000 0.776 292 P CB 0.138 31.590 31.700 -0.414 0.000 0.876 293 P HA -0.132 nan 4.420 nan 0.000 0.228 293 P C 0.859 177.999 177.300 -0.266 0.000 1.151 293 P CA 1.237 64.023 63.100 -0.523 0.000 0.770 293 P CB -0.489 30.719 31.700 -0.821 0.000 0.786 294 T N -0.478 113.928 114.554 -0.246 0.000 2.737 294 T HA -0.135 4.215 4.350 0.000 0.000 0.269 294 T C 2.027 176.817 174.700 0.149 0.000 1.040 294 T CA 1.905 64.100 62.100 0.159 0.000 1.142 294 T CB -1.012 67.844 68.868 -0.020 0.000 0.861 294 T HN 0.259 nan 8.240 nan 0.000 0.456 295 G N 0.004 108.796 108.800 -0.014 0.000 3.042 295 G HA2 0.415 4.375 3.960 0.000 0.000 0.212 295 G HA3 0.415 4.375 3.960 0.000 0.000 0.212 295 G C 0.759 175.721 174.900 0.103 0.000 1.166 295 G CA 0.209 45.323 45.100 0.023 0.000 0.767 295 G HN 0.819 nan 8.290 nan 0.000 0.546 296 A N 0.004 122.879 122.820 0.091 0.000 2.739 296 A HA -0.151 4.170 4.320 0.000 0.000 0.296 296 A C 1.593 179.177 177.584 -0.001 0.000 1.488 296 A CA 1.443 53.511 52.037 0.051 0.000 0.746 296 A CB -1.474 17.562 19.000 0.060 0.000 1.047 296 A HN 0.311 nan 8.150 nan 0.000 0.477 297 K N -1.194 119.211 120.400 0.009 0.000 2.367 297 K HA 0.145 4.465 4.320 0.000 0.000 0.195 297 K C 2.146 178.747 176.600 0.000 0.000 1.060 297 K CA 0.918 57.209 56.287 0.006 0.000 1.022 297 K CB -0.372 32.145 32.500 0.030 0.000 0.894 297 K HN 0.652 nan 8.250 nan 0.000 0.540 298 G N 2.498 111.298 108.800 0.000 0.000 2.586 298 G HA2 -0.285 3.676 3.960 0.000 0.000 0.218 298 G HA3 -0.285 3.676 3.960 0.000 0.000 0.218 298 G C 1.466 176.396 174.900 0.051 0.000 1.216 298 G CA 1.032 46.147 45.100 0.024 0.000 0.786 298 G HN 0.246 nan 8.290 nan 0.000 0.583 299 L N 1.169 122.416 121.223 0.040 0.000 2.083 299 L HA 0.002 4.343 4.340 0.000 0.000 0.209 299 L C 2.302 179.206 176.870 0.057 0.000 1.083 299 L CA 1.908 56.779 54.840 0.051 0.000 0.752 299 L CB -0.665 41.422 42.059 0.046 0.000 0.899 299 L HN 0.153 nan 8.230 nan 0.000 0.433 300 N N -0.436 118.291 118.700 0.045 0.000 2.244 300 N HA -0.146 4.594 4.740 0.000 0.000 0.183 300 N C 1.897 177.420 175.510 0.022 0.000 1.016 300 N CA 1.508 54.587 53.050 0.048 0.000 0.866 300 N CB -0.198 38.310 38.487 0.035 0.000 0.980 300 N HN 0.415 nan 8.380 nan 0.000 0.430 301 L N 0.646 121.871 121.223 0.004 0.000 2.179 301 L HA 0.009 4.349 4.340 0.000 0.000 0.208 301 L C 2.409 179.313 176.870 0.056 0.000 1.096 301 L CA 0.417 55.233 54.840 -0.039 0.000 0.779 301 L CB -0.336 41.647 42.059 -0.128 0.000 0.922 301 L HN 0.081 nan 8.230 nan 0.000 0.443 302 A N 0.258 123.145 122.820 0.111 0.000 1.902 302 A HA -0.200 4.121 4.320 0.000 0.000 0.217 302 A C 2.527 180.157 177.584 0.077 0.000 1.181 302 A CA 1.759 53.864 52.037 0.112 0.000 0.623 302 A CB -0.603 18.449 19.000 0.086 0.000 0.818 302 A HN 0.399 nan 8.150 nan 0.000 0.443 303 A N 0.382 123.241 122.820 0.065 0.000 1.877 303 A HA -0.112 4.208 4.320 0.000 0.000 0.216 303 A C 2.510 180.115 177.584 0.036 0.000 1.186 303 A CA 2.460 54.548 52.037 0.085 0.000 0.620 303 A CB -1.050 18.033 19.000 0.138 0.000 0.822 303 A HN 0.943 nan 8.150 nan 0.000 0.443 304 S N 0.147 115.759 115.700 -0.147 0.000 2.402 304 S HA -0.160 4.310 4.470 0.000 0.000 0.229 304 S C 1.390 175.874 174.600 -0.193 0.000 1.021 304 S CA 1.319 59.230 58.200 -0.481 0.000 0.974 304 S CB -0.478 62.209 63.200 -0.856 0.000 0.800 304 S HN 0.512 nan 8.310 nan 0.000 0.484 305 D N 1.732 122.103 120.400 -0.048 0.000 2.097 305 D HA -0.022 4.618 4.640 0.000 0.000 0.195 305 D C 2.144 178.550 176.300 0.177 0.000 0.989 305 D CA 0.959 55.006 54.000 0.078 0.000 0.827 305 D CB -0.635 40.267 40.800 0.169 0.000 0.966 305 D HN 0.290 nan 8.370 nan 0.000 0.456 306 V N 0.571 120.564 119.914 0.131 0.000 2.343 306 V HA -0.217 3.903 4.120 0.000 0.000 0.247 306 V C 2.575 178.773 176.094 0.174 0.000 1.051 306 V CA 1.874 64.254 62.300 0.134 0.000 1.036 306 V CB -0.478 31.400 31.823 0.092 0.000 0.654 306 V HN 0.197 nan 8.190 nan 0.000 0.451 307 S N -0.637 115.167 115.700 0.174 0.000 2.368 307 S HA -0.211 4.259 4.470 0.000 0.000 0.225 307 S C 2.065 176.801 174.600 0.226 0.000 1.030 307 S CA 2.324 60.682 58.200 0.262 0.000 0.999 307 S CB -0.335 63.067 63.200 0.336 0.000 0.844 307 S HN 0.716 nan 8.310 nan 0.000 0.459 308 T N 2.595 117.237 114.554 0.146 0.000 2.737 308 T HA -0.019 4.331 4.350 0.000 0.000 0.265 308 T C 1.702 176.490 174.700 0.146 0.000 1.038 308 T CA 1.316 63.492 62.100 0.126 0.000 1.144 308 T CB -0.540 68.376 68.868 0.080 0.000 0.866 308 T HN 0.289 nan 8.240 nan 0.000 0.434 309 L N 0.736 122.079 121.223 0.200 0.000 2.012 309 L HA -0.065 4.275 4.340 0.000 0.000 0.210 309 L C 2.201 179.026 176.870 -0.074 0.000 1.073 309 L CA 1.717 56.523 54.840 -0.056 0.000 0.748 309 L CB -1.060 40.903 42.059 -0.160 0.000 0.891 309 L HN 0.351 nan 8.230 nan 0.000 0.431 310 Y N 0.612 120.879 120.300 -0.056 0.000 2.097 310 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 310 Y C 2.671 178.552 175.900 -0.031 0.000 1.152 310 Y CA 2.129 60.207 58.100 -0.036 0.000 1.136 310 Y CB -0.498 37.967 38.460 0.008 0.000 0.975 310 Y HN 0.145 nan 8.280 nan 0.000 0.498 311 R N -0.036 120.261 120.500 -0.338 0.000 2.120 311 R HA -0.113 4.227 4.340 0.000 0.000 0.234 311 R C 2.319 178.465 176.300 -0.257 0.000 1.123 311 R CA 1.654 57.514 56.100 -0.399 0.000 0.975 311 R CB -0.372 29.826 30.300 -0.169 0.000 0.866 311 R HN 0.417 nan 8.270 nan 0.000 0.446 312 L N 0.067 121.175 121.223 -0.191 0.000 2.179 312 L HA -0.085 4.255 4.340 0.000 0.000 0.208 312 L C 2.095 178.813 176.870 -0.254 0.000 1.096 312 L CA 0.766 55.489 54.840 -0.194 0.000 0.779 312 L CB -0.180 41.766 42.059 -0.188 0.000 0.922 312 L HN 0.190 nan 8.230 nan 0.000 0.443 313 L N -0.680 120.379 121.223 -0.272 0.000 2.156 313 L HA -0.190 4.150 4.340 0.000 0.000 0.208 313 L C 2.442 179.286 176.870 -0.044 0.000 1.095 313 L CA 0.844 55.561 54.840 -0.205 0.000 0.770 313 L CB -0.226 41.766 42.059 -0.113 0.000 0.914 313 L HN 0.275 nan 8.230 nan 0.000 0.439 314 L N -0.237 120.902 121.223 -0.140 0.000 2.017 314 L HA -0.228 4.112 4.340 0.000 0.000 0.208 314 L C 2.665 179.499 176.870 -0.062 0.000 1.073 314 L CA 1.475 56.250 54.840 -0.108 0.000 0.745 314 L CB -0.234 41.649 42.059 -0.293 0.000 0.894 314 L HN 0.240 nan 8.230 nan 0.000 0.432 315 K N -0.435 119.900 120.400 -0.108 0.000 2.097 315 K HA -0.163 4.157 4.320 0.000 0.000 0.206 315 K C 2.061 178.617 176.600 -0.074 0.000 1.049 315 K CA 1.304 57.543 56.287 -0.080 0.000 0.933 315 K CB -0.182 32.265 32.500 -0.088 0.000 0.717 315 K HN 0.327 nan 8.250 nan 0.000 0.442 316 A N 0.681 123.428 122.820 -0.121 0.000 1.873 316 A HA -0.149 4.171 4.320 0.000 0.000 0.215 316 A C 1.900 179.377 177.584 -0.178 0.000 1.186 316 A CA 1.232 53.161 52.037 -0.180 0.000 0.616 316 A CB -0.617 18.192 19.000 -0.318 0.000 0.823 316 A HN 0.220 nan 8.150 nan 0.000 0.442 317 Y N -0.913 119.384 120.300 -0.004 0.000 2.206 317 Y HA 0.007 4.557 4.550 0.000 0.000 0.292 317 Y C 2.636 178.539 175.900 0.005 0.000 1.123 317 Y CA 1.674 59.788 58.100 0.023 0.000 1.142 317 Y CB -0.282 38.195 38.460 0.028 0.000 1.006 317 Y HN 0.240 nan 8.280 nan 0.000 0.518 318 R N 0.405 120.991 120.500 0.143 0.000 2.073 318 R HA -0.071 4.269 4.340 0.000 0.000 0.229 318 R C 1.039 177.360 176.300 0.035 0.000 1.120 318 R CA 1.625 57.768 56.100 0.072 0.000 0.967 318 R CB 0.031 30.354 30.300 0.037 0.000 0.862 318 R HN 0.360 nan 8.270 nan 0.000 0.436 319 E N -1.402 118.805 120.200 0.012 0.000 2.538 319 E HA 0.156 4.506 4.350 0.000 0.000 0.207 319 E C 0.230 176.826 176.600 -0.008 0.000 1.002 319 E CA 0.316 56.715 56.400 -0.002 0.000 0.952 319 E CB 1.334 31.026 29.700 -0.014 0.000 1.031 319 E HN 0.525 nan 8.360 nan 0.000 0.476 320 G N 2.858 111.652 108.800 -0.011 0.000 2.258 320 G HA2 -0.350 3.610 3.960 0.000 0.000 0.274 320 G HA3 -0.350 3.610 3.960 0.000 0.000 0.274 320 G C 0.321 175.203 174.900 -0.029 0.000 1.021 320 G CA 0.164 45.252 45.100 -0.021 0.000 0.798 320 G HN 0.211 nan 8.290 nan 0.000 0.507 321 R N 0.229 120.704 120.500 -0.041 0.000 4.048 321 R HA 0.345 4.685 4.340 0.000 0.000 0.290 321 R C 1.921 178.190 176.300 -0.052 0.000 1.519 321 R CA 0.181 56.258 56.100 -0.038 0.000 1.446 321 R CB 0.297 30.575 30.300 -0.036 0.000 1.455 321 R HN 0.256 nan 8.270 nan 0.000 0.706 322 G N 1.744 110.517 108.800 -0.045 0.000 2.498 322 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 322 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 322 G C 1.415 176.314 174.900 -0.002 0.000 1.119 322 G CA 0.283 45.364 45.100 -0.033 0.000 0.766 322 G HN 0.471 nan 8.290 nan 0.000 0.552 323 E N 0.980 121.182 120.200 0.003 0.000 2.204 323 E HA -0.106 4.244 4.350 0.000 0.000 0.195 323 E C 2.281 178.891 176.600 0.017 0.000 0.990 323 E CA 0.494 56.905 56.400 0.018 0.000 0.821 323 E CB -0.609 29.098 29.700 0.013 0.000 0.750 323 E HN 0.472 nan 8.360 nan 0.000 0.477 324 L N 0.567 121.785 121.223 -0.008 0.000 2.191 324 L HA -0.113 4.228 4.340 0.000 0.000 0.212 324 L C 2.671 179.540 176.870 -0.001 0.000 1.103 324 L CA 0.644 55.478 54.840 -0.011 0.000 0.769 324 L CB -0.454 41.583 42.059 -0.038 0.000 0.908 324 L HN 0.078 nan 8.230 nan 0.000 0.438 325 L N -0.441 120.771 121.223 -0.019 0.000 2.265 325 L HA -0.203 4.137 4.340 0.000 0.000 0.215 325 L C 2.332 179.309 176.870 0.177 0.000 1.117 325 L CA 1.010 55.846 54.840 -0.008 0.000 0.782 325 L CB -0.424 41.597 42.059 -0.063 0.000 0.914 325 L HN 0.310 nan 8.230 nan 0.000 0.441 326 E N -0.163 120.123 120.200 0.145 0.000 2.265 326 E HA -0.167 4.183 4.350 0.000 0.000 0.196 326 E C 1.912 178.601 176.600 0.150 0.000 0.996 326 E CA 0.537 57.030 56.400 0.155 0.000 0.832 326 E CB 0.075 29.833 29.700 0.097 0.000 0.756 326 E HN 0.448 nan 8.360 nan 0.000 0.491 327 R N -0.314 120.260 120.500 0.122 0.000 2.297 327 R HA -0.037 4.304 4.340 0.000 0.000 0.197 327 R C 1.648 178.018 176.300 0.117 0.000 0.943 327 R CA 0.115 56.271 56.100 0.093 0.000 1.038 327 R CB -0.129 30.201 30.300 0.051 0.000 0.957 327 R HN 0.260 nan 8.270 nan 0.000 0.484 328 Y N 2.135 122.468 120.300 0.054 0.000 2.040 328 Y HA -0.349 4.201 4.550 0.000 0.000 0.275 328 Y C 2.291 178.235 175.900 0.073 0.000 1.171 328 Y CA 2.039 60.171 58.100 0.054 0.000 1.123 328 Y CB -0.401 38.128 38.460 0.115 0.000 0.963 328 Y HN -0.080 nan 8.280 nan 0.000 0.493 329 S N 0.322 116.035 115.700 0.020 0.000 2.368 329 S HA -0.220 4.251 4.470 0.000 0.000 0.225 329 S C 2.270 176.823 174.600 -0.079 0.000 1.030 329 S CA 1.135 59.290 58.200 -0.075 0.000 0.999 329 S CB -0.954 62.298 63.200 0.086 0.000 0.844 329 S HN 0.660 nan 8.310 nan 0.000 0.459 330 A N 1.513 124.322 122.820 -0.019 0.000 1.877 330 A HA -0.052 4.268 4.320 0.000 0.000 0.216 330 A C 2.093 179.649 177.584 -0.047 0.000 1.186 330 A CA 1.253 53.282 52.037 -0.014 0.000 0.620 330 A CB -0.740 18.265 19.000 0.008 0.000 0.822 330 A HN 0.474 nan 8.150 nan 0.000 0.443 331 I N -0.589 119.938 120.570 -0.072 0.000 2.142 331 I HA -0.339 3.831 4.170 0.000 0.000 0.240 331 I C 2.564 178.598 176.117 -0.138 0.000 1.078 331 I CA 1.371 62.619 61.300 -0.086 0.000 1.343 331 I CB -0.529 37.428 38.000 -0.072 0.000 1.046 331 I HN 0.389 nan 8.210 nan 0.000 0.405 332 C N 0.602 119.758 119.300 -0.240 0.000 2.453 332 C HA -0.109 4.351 4.460 0.000 0.000 0.277 332 C C 2.721 177.598 174.990 -0.187 0.000 1.262 332 C CA 0.405 59.265 59.018 -0.264 0.000 1.718 332 C CB -0.993 26.490 27.740 -0.427 0.000 2.031 332 C HN 0.452 nan 8.230 nan 0.000 0.480 333 L N 0.312 121.454 121.223 -0.135 0.000 2.187 333 L HA -0.183 4.157 4.340 0.000 0.000 0.213 333 L C 2.866 179.743 176.870 0.012 0.000 1.100 333 L CA 1.353 56.153 54.840 -0.066 0.000 0.765 333 L CB -0.602 41.484 42.059 0.046 0.000 0.904 333 L HN 0.394 nan 8.230 nan 0.000 0.437 334 R N -0.367 120.129 120.500 -0.007 0.000 2.073 334 R HA -0.171 4.169 4.340 0.000 0.000 0.234 334 R C 2.439 178.734 176.300 -0.008 0.000 1.134 334 R CA 1.440 57.550 56.100 0.017 0.000 0.952 334 R CB -0.234 30.060 30.300 -0.010 0.000 0.850 334 R HN 0.267 nan 8.270 nan 0.000 0.433 335 R N 0.689 121.144 120.500 -0.075 0.000 2.090 335 R HA -0.029 4.311 4.340 0.000 0.000 0.228 335 R C 2.189 178.403 176.300 -0.144 0.000 1.110 335 R CA 0.982 57.021 56.100 -0.102 0.000 0.973 335 R CB -0.107 30.102 30.300 -0.152 0.000 0.869 335 R HN 0.141 nan 8.270 nan 0.000 0.440 336 I N -0.663 119.766 120.570 -0.236 0.000 2.127 336 I HA -0.309 3.861 4.170 0.000 0.000 0.241 336 I C 1.812 177.706 176.117 -0.372 0.000 1.075 336 I CA 1.592 62.645 61.300 -0.412 0.000 1.334 336 I CB -0.330 37.320 38.000 -0.584 0.000 1.040 336 I HN 0.311 nan 8.210 nan 0.000 0.405 337 W N 1.279 122.487 121.300 -0.154 0.000 2.342 337 W HA -0.191 4.469 4.660 0.000 0.000 0.297 337 W C 2.648 179.121 176.519 -0.077 0.000 1.213 337 W CA 0.988 58.250 57.345 -0.138 0.000 1.251 337 W CB -0.135 29.223 29.460 -0.170 0.000 1.136 337 W HN -0.032 nan 8.180 nan 0.000 0.526 338 K N -0.350 120.137 120.400 0.145 0.000 2.097 338 K HA -0.097 4.223 4.320 0.000 0.000 0.205 338 K C 2.194 178.867 176.600 0.122 0.000 1.050 338 K CA 1.315 57.669 56.287 0.113 0.000 0.938 338 K CB -0.441 32.090 32.500 0.052 0.000 0.718 338 K HN 0.093 nan 8.250 nan 0.000 0.442 339 A N 1.309 124.159 122.820 0.051 0.000 2.014 339 A HA -0.127 4.193 4.320 0.000 0.000 0.218 339 A C 1.830 179.489 177.584 0.126 0.000 1.163 339 A CA 1.142 53.230 52.037 0.085 0.000 0.652 339 A CB -0.134 18.852 19.000 -0.023 0.000 0.808 339 A HN 0.156 nan 8.150 nan 0.000 0.449 340 E N -0.250 119.979 120.200 0.048 0.000 2.072 340 E HA -0.166 4.184 4.350 0.000 0.000 0.191 340 E C 2.208 178.971 176.600 0.271 0.000 0.985 340 E CA 0.792 57.237 56.400 0.075 0.000 0.801 340 E CB -0.314 29.332 29.700 -0.090 0.000 0.750 340 E HN 0.622 nan 8.360 nan 0.000 0.452 341 R N 0.135 120.823 120.500 0.314 0.000 2.081 341 R HA -0.153 4.187 4.340 0.000 0.000 0.235 341 R C 2.294 178.960 176.300 0.609 0.000 1.131 341 R CA 1.119 57.477 56.100 0.430 0.000 0.960 341 R CB -0.364 30.112 30.300 0.295 0.000 0.856 341 R HN 0.124 nan 8.270 nan 0.000 0.436 342 F N 1.217 121.342 119.950 0.291 0.000 2.146 342 F HA -0.080 4.447 4.527 0.000 0.000 0.298 342 F C 2.188 178.156 175.800 0.279 0.000 1.096 342 F CA 1.673 59.830 58.000 0.263 0.000 1.275 342 F CB -0.365 38.717 39.000 0.136 0.000 1.008 342 F HN -0.057 nan 8.300 nan 0.000 0.480 343 S N -0.247 115.511 115.700 0.097 0.000 2.382 343 S HA -0.230 4.240 4.470 0.000 0.000 0.228 343 S C 1.590 176.177 174.600 -0.022 0.000 1.027 343 S CA 1.257 59.411 58.200 -0.077 0.000 0.991 343 S CB -0.975 62.233 63.200 0.012 0.000 0.823 343 S HN 0.756 nan 8.310 nan 0.000 0.469 344 W N 1.072 122.382 121.300 0.017 0.000 2.381 344 W HA -0.096 4.564 4.660 0.000 0.000 0.301 344 W C 1.950 178.502 176.519 0.056 0.000 1.205 344 W CA 0.891 58.288 57.345 0.088 0.000 1.285 344 W CB -0.693 28.877 29.460 0.184 0.000 1.133 344 W HN 0.361 nan 8.180 nan 0.000 0.521 345 W N 1.194 122.239 121.300 -0.425 0.000 2.354 345 W HA -0.250 4.411 4.660 0.000 0.000 0.315 345 W C 2.372 178.556 176.519 -0.559 0.000 1.206 345 W CA 2.860 59.760 57.345 -0.743 0.000 1.290 345 W CB -0.735 28.535 29.460 -0.316 0.000 1.152 345 W HN -0.193 nan 8.180 nan 0.000 0.489 346 M N 0.097 119.390 119.600 -0.511 0.000 2.080 346 M HA -0.210 4.270 4.480 0.000 0.000 0.260 346 M C 1.860 177.852 176.300 -0.513 0.000 1.068 346 M CA 2.337 57.252 55.300 -0.641 0.000 1.109 346 M CB -1.844 30.414 32.600 -0.571 0.000 1.342 346 M HN -0.006 nan 8.290 nan 0.000 0.405 347 T N 0.812 115.128 114.554 -0.397 0.000 2.746 347 T HA -0.101 4.249 4.350 0.000 0.000 0.267 347 T C 1.927 176.565 174.700 -0.103 0.000 1.039 347 T CA 1.971 63.911 62.100 -0.267 0.000 1.142 347 T CB -0.321 68.249 68.868 -0.498 0.000 0.866 347 T HN 0.608 nan 8.240 nan 0.000 0.444 348 S N 1.568 117.076 115.700 -0.321 0.000 2.428 348 S HA -0.048 4.422 4.470 0.000 0.000 0.230 348 S C 2.225 176.678 174.600 -0.245 0.000 1.014 348 S CA 0.931 59.009 58.200 -0.204 0.000 0.957 348 S CB -0.663 62.173 63.200 -0.606 0.000 0.784 348 S HN 0.499 nan 8.310 nan 0.000 0.499 349 V N -1.209 118.376 119.914 -0.549 0.000 3.354 349 V HA 0.372 4.492 4.120 0.000 0.000 0.258 349 V C 1.827 177.745 176.094 -0.293 0.000 1.159 349 V CA 0.555 62.550 62.300 -0.508 0.000 1.125 349 V CB -0.770 30.532 31.823 -0.868 0.000 0.774 349 V HN 0.465 nan 8.190 nan 0.000 0.464 350 L N -0.672 120.414 121.223 -0.230 0.000 2.513 350 L HA 0.395 4.735 4.340 0.000 0.000 0.222 350 L C 0.742 177.508 176.870 -0.173 0.000 1.096 350 L CA 0.119 54.880 54.840 -0.132 0.000 0.857 350 L CB -0.187 41.814 42.059 -0.098 0.000 1.026 350 L HN 0.387 nan 8.230 nan 0.000 0.469 351 H N -0.572 118.396 119.070 -0.170 0.000 2.525 351 H HA 0.387 4.943 4.556 0.000 0.000 0.340 351 H C -0.210 174.989 175.328 -0.215 0.000 1.168 351 H CA -0.706 55.124 56.048 -0.364 0.000 1.247 351 H CB 1.141 30.361 29.762 -0.904 0.000 1.568 351 H HN -0.144 nan 8.280 nan 0.000 0.536 352 R N 2.511 122.894 120.500 -0.195 0.000 2.207 352 R HA 0.225 4.565 4.340 0.000 0.000 0.334 352 R C -1.348 174.919 176.300 -0.055 0.000 1.013 352 R CA -0.411 55.674 56.100 -0.025 0.000 0.858 352 R CB 0.040 30.326 30.300 -0.022 0.000 1.094 352 R HN 0.366 nan 8.270 nan 0.000 0.457 353 F N 5.770 125.820 119.950 0.168 0.000 2.399 353 F HA 0.401 4.928 4.527 0.000 0.000 0.334 353 F C -1.361 174.557 175.800 0.196 0.000 1.097 353 F CA -2.254 55.915 58.000 0.282 0.000 1.076 353 F CB 1.181 40.326 39.000 0.242 0.000 1.162 353 F HN 0.461 nan 8.300 nan 0.000 0.495 354 P HA 0.056 nan 4.420 nan 0.000 0.275 354 P C -0.869 176.558 177.300 0.211 0.000 1.228 354 P CA -0.080 63.158 63.100 0.230 0.000 0.786 354 P CB 0.701 32.517 31.700 0.194 0.000 0.927 355 D N -0.612 119.881 120.400 0.155 0.000 2.828 355 D HA -0.099 4.541 4.640 0.000 0.000 0.241 355 D C -0.632 175.746 176.300 0.131 0.000 1.142 355 D CA 1.083 55.158 54.000 0.125 0.000 0.755 355 D CB -2.013 38.851 40.800 0.108 0.000 1.014 355 D HN 0.333 nan 8.370 nan 0.000 0.420 356 T N 1.294 115.928 114.554 0.133 0.000 2.770 356 T HA 0.356 4.706 4.350 0.000 0.000 0.283 356 T C 0.341 175.100 174.700 0.099 0.000 0.988 356 T CA -0.952 61.220 62.100 0.121 0.000 0.957 356 T CB 1.799 70.754 68.868 0.144 0.000 0.930 356 T HN 0.200 nan 8.240 nan 0.000 0.443 357 D N 2.223 122.682 120.400 0.098 0.000 2.398 357 D HA 0.351 4.991 4.640 0.000 0.000 0.247 357 D C 1.452 177.817 176.300 0.107 0.000 1.227 357 D CA -0.656 53.404 54.000 0.101 0.000 0.980 357 D CB 0.476 41.342 40.800 0.109 0.000 1.106 357 D HN 0.404 nan 8.370 nan 0.000 0.493 358 A N 0.284 123.169 122.820 0.109 0.000 1.908 358 A HA -0.179 4.141 4.320 0.000 0.000 0.218 358 A C 1.989 179.648 177.584 0.125 0.000 1.181 358 A CA 1.464 53.562 52.037 0.102 0.000 0.627 358 A CB -1.159 17.900 19.000 0.098 0.000 0.818 358 A HN 0.591 nan 8.150 nan 0.000 0.445 359 F N 1.447 121.413 119.950 0.026 0.000 2.095 359 F HA -0.181 4.346 4.527 0.000 0.000 0.298 359 F C 2.624 178.437 175.800 0.023 0.000 1.104 359 F CA 1.979 59.993 58.000 0.024 0.000 1.232 359 F CB -0.419 38.593 39.000 0.021 0.000 0.987 359 F HN 0.211 nan 8.300 nan 0.000 0.475 360 S N -0.128 115.616 115.700 0.073 0.000 2.382 360 S HA -0.256 4.215 4.470 0.000 0.000 0.228 360 S C 1.867 176.419 174.600 -0.079 0.000 1.027 360 S CA 1.465 59.649 58.200 -0.027 0.000 0.991 360 S CB -0.467 62.764 63.200 0.051 0.000 0.823 360 S HN 0.518 nan 8.310 nan 0.000 0.469 361 Q N 0.434 120.217 119.800 -0.027 0.000 2.050 361 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 361 Q C 2.464 178.427 176.000 -0.062 0.000 0.980 361 Q CA 0.947 56.738 55.803 -0.019 0.000 0.840 361 Q CB -0.066 28.682 28.738 0.016 0.000 0.898 361 Q HN 0.227 nan 8.270 nan 0.000 0.424 362 R N 0.282 120.719 120.500 -0.104 0.000 2.096 362 R HA -0.086 4.254 4.340 0.000 0.000 0.235 362 R C 2.099 178.286 176.300 -0.187 0.000 1.127 362 R CA 0.923 56.945 56.100 -0.129 0.000 0.968 362 R CB -0.385 29.827 30.300 -0.147 0.000 0.861 362 R HN 0.318 nan 8.270 nan 0.000 0.440 363 I N 1.019 121.404 120.570 -0.309 0.000 2.315 363 I HA -0.235 3.935 4.170 0.000 0.000 0.248 363 I C 2.528 178.566 176.117 -0.132 0.000 1.117 363 I CA 1.096 62.235 61.300 -0.269 0.000 1.404 363 I CB -0.985 36.801 38.000 -0.356 0.000 1.071 363 I HN 0.283 nan 8.210 nan 0.000 0.419 364 Q N 0.745 120.471 119.800 -0.123 0.000 2.084 364 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 364 Q C 2.266 178.199 176.000 -0.111 0.000 0.978 364 Q CA 1.804 57.538 55.803 -0.114 0.000 0.844 364 Q CB -0.058 28.626 28.738 -0.089 0.000 0.898 364 Q HN 0.530 nan 8.270 nan 0.000 0.426 365 Q N -0.596 119.160 119.800 -0.072 0.000 2.084 365 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 365 Q C 1.731 177.702 176.000 -0.047 0.000 0.978 365 Q CA 1.914 57.691 55.803 -0.043 0.000 0.844 365 Q CB 0.061 28.826 28.738 0.044 0.000 0.898 365 Q HN 0.401 nan 8.270 nan 0.000 0.426 366 T N 1.222 115.765 114.554 -0.019 0.000 2.833 366 T HA -0.114 4.237 4.350 0.000 0.000 0.269 366 T C 1.453 176.208 174.700 0.092 0.000 1.054 366 T CA 1.081 63.198 62.100 0.029 0.000 1.135 366 T CB -0.100 68.767 68.868 -0.002 0.000 0.869 366 T HN 0.316 nan 8.240 nan 0.000 0.466 367 E N 1.061 121.318 120.200 0.095 0.000 2.058 367 E HA -0.062 4.288 4.350 0.000 0.000 0.194 367 E C 2.313 179.090 176.600 0.296 0.000 0.997 367 E CA 0.878 57.456 56.400 0.297 0.000 0.801 367 E CB -0.362 29.452 29.700 0.191 0.000 0.746 367 E HN 0.466 nan 8.360 nan 0.000 0.450 368 L N 0.710 121.891 121.223 -0.070 0.000 1.994 368 L HA -0.203 4.137 4.340 0.000 0.000 0.208 368 L C 2.481 179.213 176.870 -0.231 0.000 1.071 368 L CA 1.324 55.960 54.840 -0.340 0.000 0.745 368 L CB -0.423 40.998 42.059 -1.064 0.000 0.892 368 L HN 0.111 nan 8.230 nan 0.000 0.431 369 E N -0.856 119.259 120.200 -0.141 0.000 2.058 369 E HA -0.292 4.058 4.350 0.000 0.000 0.194 369 E C 1.988 178.658 176.600 0.117 0.000 0.997 369 E CA 1.840 58.313 56.400 0.120 0.000 0.801 369 E CB -0.227 29.587 29.700 0.189 0.000 0.746 369 E HN 0.415 nan 8.360 nan 0.000 0.450 370 Y N 0.076 120.395 120.300 0.031 0.000 2.109 370 Y HA -0.270 4.280 4.550 0.000 0.000 0.285 370 Y C 1.869 177.732 175.900 -0.062 0.000 1.131 370 Y CA 1.605 59.678 58.100 -0.045 0.000 1.121 370 Y CB -0.627 37.753 38.460 -0.134 0.000 0.987 370 Y HN 0.038 nan 8.280 nan 0.000 0.495 371 Y N 0.117 120.315 120.300 -0.170 0.000 2.274 371 Y HA -0.190 4.360 4.550 0.000 0.000 0.290 371 Y C 2.172 177.978 175.900 -0.158 0.000 1.145 371 Y CA 1.611 59.582 58.100 -0.216 0.000 1.203 371 Y CB -0.383 38.144 38.460 0.113 0.000 0.984 371 Y HN 0.148 nan 8.280 nan 0.000 0.533 372 L N -1.622 119.638 121.223 0.061 0.000 2.591 372 L HA 0.123 4.463 4.340 0.000 0.000 0.228 372 L C 2.041 178.925 176.870 0.024 0.000 1.133 372 L CA 0.712 55.593 54.840 0.069 0.000 0.880 372 L CB -0.162 41.979 42.059 0.137 0.000 1.033 372 L HN 0.221 nan 8.230 nan 0.000 0.450 373 G N -1.585 107.182 108.800 -0.055 0.000 3.079 373 G HA2 0.004 3.965 3.960 0.000 0.000 0.233 373 G HA3 0.004 3.965 3.960 0.000 0.000 0.233 373 G C 0.371 175.201 174.900 -0.118 0.000 1.062 373 G CA 0.074 45.146 45.100 -0.047 0.000 0.809 373 G HN 0.157 nan 8.290 nan 0.000 0.535 374 S N 0.023 115.564 115.700 -0.265 0.000 2.489 374 S HA 0.348 4.818 4.470 0.000 0.000 0.291 374 S C 0.995 175.490 174.600 -0.175 0.000 1.151 374 S CA -0.435 57.600 58.200 -0.275 0.000 1.082 374 S CB 1.569 64.409 63.200 -0.601 0.000 1.019 374 S HN 0.092 nan 8.310 nan 0.000 0.492 375 E N 3.320 123.464 120.200 -0.093 0.000 2.153 375 E HA -0.116 4.234 4.350 0.000 0.000 0.194 375 E C 2.026 178.594 176.600 -0.053 0.000 0.988 375 E CA 1.403 57.772 56.400 -0.053 0.000 0.811 375 E CB -0.323 29.361 29.700 -0.027 0.000 0.746 375 E HN 0.779 nan 8.360 nan 0.000 0.466 376 A N 0.562 123.342 122.820 -0.066 0.000 1.929 376 A HA 0.015 4.335 4.320 0.000 0.000 0.216 376 A C 2.413 179.965 177.584 -0.052 0.000 1.176 376 A CA 1.522 53.536 52.037 -0.039 0.000 0.628 376 A CB -0.695 18.299 19.000 -0.010 0.000 0.816 376 A HN 0.319 nan 8.150 nan 0.000 0.444 377 G N 0.003 108.696 108.800 -0.178 0.000 2.404 377 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 377 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 377 G C 1.545 176.477 174.900 0.053 0.000 1.174 377 G CA 0.966 45.980 45.100 -0.143 0.000 0.780 377 G HN 0.402 nan 8.290 nan 0.000 0.537 378 L N 0.769 121.982 121.223 -0.016 0.000 2.042 378 L HA -0.122 4.218 4.340 0.000 0.000 0.210 378 L C 3.404 180.287 176.870 0.022 0.000 1.076 378 L CA 1.098 55.951 54.840 0.023 0.000 0.749 378 L CB -0.354 41.706 42.059 0.002 0.000 0.893 378 L HN 0.319 nan 8.230 nan 0.000 0.432 379 A N -0.018 122.805 122.820 0.005 0.000 1.933 379 A HA -0.216 4.104 4.320 0.000 0.000 0.218 379 A C 2.435 180.011 177.584 -0.013 0.000 1.175 379 A CA 2.142 54.178 52.037 -0.001 0.000 0.628 379 A CB -0.919 18.078 19.000 -0.004 0.000 0.814 379 A HN 0.547 nan 8.150 nan 0.000 0.444 380 T N -1.530 113.022 114.554 -0.004 0.000 2.821 380 T HA -0.062 4.288 4.350 0.000 0.000 0.267 380 T C 1.804 176.441 174.700 -0.106 0.000 1.046 380 T CA 1.457 63.529 62.100 -0.047 0.000 1.139 380 T CB -0.548 68.311 68.868 -0.014 0.000 0.871 380 T HN 0.360 nan 8.240 nan 0.000 0.454 381 I N 1.804 122.350 120.570 -0.039 0.000 2.233 381 I HA 0.004 4.174 4.170 0.000 0.000 0.243 381 I C 3.251 179.376 176.117 0.013 0.000 1.093 381 I CA 1.019 62.349 61.300 0.050 0.000 1.380 381 I CB -0.669 37.423 38.000 0.154 0.000 1.067 381 I HN 0.326 nan 8.210 nan 0.000 0.413 382 A N 1.546 124.376 122.820 0.017 0.000 1.865 382 A HA -0.271 4.049 4.320 0.000 0.000 0.217 382 A C 2.267 179.850 177.584 -0.002 0.000 1.191 382 A CA 2.180 54.237 52.037 0.034 0.000 0.623 382 A CB -0.904 18.112 19.000 0.027 0.000 0.826 382 A HN 0.641 nan 8.150 nan 0.000 0.444 383 E N -0.699 119.468 120.200 -0.055 0.000 2.153 383 E HA -0.204 4.146 4.350 0.000 0.000 0.194 383 E C 1.613 178.114 176.600 -0.164 0.000 0.988 383 E CA 1.286 57.640 56.400 -0.077 0.000 0.811 383 E CB -0.415 29.244 29.700 -0.068 0.000 0.746 383 E HN 0.578 nan 8.360 nan 0.000 0.466 384 N N -0.318 118.184 118.700 -0.330 0.000 2.250 384 N HA -0.112 4.629 4.740 0.000 0.000 0.181 384 N C 1.527 176.621 175.510 -0.693 0.000 1.017 384 N CA 0.893 53.547 53.050 -0.661 0.000 0.866 384 N CB -0.172 37.558 38.487 -1.261 0.000 0.985 384 N HN 0.254 nan 8.380 nan 0.000 0.429 385 Y N 2.080 122.061 120.300 -0.531 0.000 2.184 385 Y HA -0.166 4.384 4.550 0.000 0.000 0.290 385 Y C 2.417 178.301 175.900 -0.027 0.000 1.129 385 Y CA 1.209 59.228 58.100 -0.136 0.000 1.144 385 Y CB -0.256 38.248 38.460 0.074 0.000 0.995 385 Y HN -0.111 nan 8.280 nan 0.000 0.513 386 V N -1.927 118.035 119.914 0.080 0.000 2.626 386 V HA 0.224 4.345 4.120 0.000 0.000 0.252 386 V C 0.939 177.022 176.094 -0.019 0.000 1.067 386 V CA 0.926 63.258 62.300 0.054 0.000 1.081 386 V CB -1.343 30.520 31.823 0.067 0.000 0.686 386 V HN 0.644 nan 8.190 nan 0.000 0.468 387 G N 0.051 108.813 108.800 -0.064 0.000 3.187 387 G HA2 0.091 4.051 3.960 0.000 0.000 0.682 387 G HA3 0.091 4.051 3.960 0.000 0.000 0.682 387 G C -1.144 173.746 174.900 -0.018 0.000 1.266 387 G CA -0.471 44.604 45.100 -0.042 0.000 0.902 387 G HN 0.359 nan 8.290 nan 0.000 0.589 388 L N 3.429 124.636 121.223 -0.026 0.000 2.439 388 L HA 0.465 4.805 4.340 0.000 0.000 0.269 388 L C -1.325 175.587 176.870 0.069 0.000 1.179 388 L CA -1.318 53.520 54.840 -0.005 0.000 0.828 388 L CB 0.092 42.135 42.059 -0.026 0.000 1.106 388 L HN 0.452 nan 8.230 nan 0.000 0.467 389 P HA -0.031 nan 4.420 nan 0.000 0.265 389 P C -1.151 176.275 177.300 0.211 0.000 1.187 389 P CA 0.075 63.241 63.100 0.110 0.000 0.766 389 P CB 0.108 31.840 31.700 0.052 0.000 0.820 390 Y N 0.941 121.235 120.300 -0.009 0.000 2.411 390 Y HA 0.118 4.669 4.550 0.000 0.000 0.333 390 Y C 1.394 177.291 175.900 -0.006 0.000 1.186 390 Y CA -0.402 57.694 58.100 -0.006 0.000 1.381 390 Y CB -0.004 38.460 38.460 0.007 0.000 1.273 390 Y HN 0.418 nan 8.280 nan 0.000 0.546 391 E N 2.013 122.286 120.200 0.122 0.000 2.349 391 E HA 0.134 4.485 4.350 0.000 0.000 0.265 391 E C -0.535 176.109 176.600 0.074 0.000 1.064 391 E CA -0.405 56.033 56.400 0.064 0.000 0.886 391 E CB 0.778 30.486 29.700 0.014 0.000 1.036 391 E HN 0.681 nan 8.360 nan 0.000 0.413 392 E N 0.000 120.230 120.200 0.050 0.000 2.725 392 E HA 0.000 4.350 4.350 0.000 0.000 0.291 392 E CA 0.000 56.426 56.400 0.043 0.000 0.976 392 E CB 0.000 29.719 29.700 0.032 0.000 0.812 392 E HN 0.000 nan 8.360 nan 0.000 0.440