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 3op1_1_B DATA FIRST_RESID 2 DATA SEQUENCE IITIPIKNQK DIGTPSDSVV VLGYFDGIHK GHQELFRVAN KAARKDLLPI DATA SEQUENCE VVXTFNESPK IALEPYHPDL FLHILNPAER ERKLKREGVE ELYLLDFSSQ DATA SEQUENCE FASLTAQEFF ATYIKAXNAK IIVAGFDYTF GSDKKTAEDL KNYFDGEVII DATA SEQUENCE VPPVEDEKGK ISSTRIRQAI LDGNVKEAGK LLGAPLPSRG XVVHGNARGR DATA SEQUENCE TIGYPTANLV LLDRTYXPAD GVYVVDVEIQ RQKYRAXASV GKNVTFDGEE DATA SEQUENCE ARFEVNIFDF NQDIYGETVX VYWLDRIRDX TKFDSVDQLV DQLKADEEVT DATA SEQUENCE RNWS 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.072 176.117 -0.075 0.000 1.063 2 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 2 I CB 0.000 37.971 38.000 -0.047 0.000 1.214 3 I N 1.571 122.087 120.570 -0.090 0.000 2.716 3 I HA 0.023 4.193 4.170 -0.000 0.000 0.259 3 I C 1.220 177.236 176.117 -0.169 0.000 1.172 3 I CA 1.420 62.645 61.300 -0.127 0.000 1.478 3 I CB -1.127 36.800 38.000 -0.122 0.000 1.104 3 I HN 0.302 nan 8.210 nan 0.000 0.439 4 T N 1.110 115.586 114.554 -0.130 0.000 2.744 4 T HA 0.573 4.923 4.350 -0.000 0.000 0.291 4 T C -0.288 174.345 174.700 -0.111 0.000 0.957 4 T CA -0.434 61.587 62.100 -0.132 0.000 1.002 4 T CB 1.578 70.399 68.868 -0.078 0.000 0.919 4 T HN -0.151 nan 8.240 nan 0.000 0.468 5 I N 5.867 126.348 120.570 -0.148 0.000 2.418 5 I HA 0.432 4.602 4.170 -0.000 0.000 0.287 5 I C -2.333 173.837 176.117 0.088 0.000 1.008 5 I CA -3.359 57.924 61.300 -0.028 0.000 1.104 5 I CB 1.812 39.808 38.000 -0.006 0.000 1.264 5 I HN 0.512 nan 8.210 nan 0.000 0.438 6 P HA 0.437 nan 4.420 nan 0.000 0.280 6 P C -0.899 176.481 177.300 0.132 0.000 1.244 6 P CA -0.234 62.928 63.100 0.103 0.000 0.784 6 P CB 1.150 32.891 31.700 0.067 0.000 0.913 7 I N -0.346 120.308 120.570 0.140 0.000 2.619 7 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 7 I C 0.921 177.110 176.117 0.120 0.000 1.100 7 I CA -1.036 60.345 61.300 0.134 0.000 1.043 7 I CB 2.327 40.420 38.000 0.154 0.000 1.239 7 I HN -0.045 nan 8.210 nan 0.000 0.420 8 K N 2.904 123.367 120.400 0.105 0.000 2.097 8 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 8 K C 0.139 176.831 176.600 0.152 0.000 1.050 8 K CA 1.079 57.430 56.287 0.105 0.000 0.938 8 K CB -0.605 31.942 32.500 0.078 0.000 0.718 8 K HN 0.926 nan 8.250 nan 0.000 0.442 9 N N -1.217 117.580 118.700 0.161 0.000 3.106 9 N HA -0.021 4.719 4.740 -0.000 0.000 0.253 9 N C 0.216 175.803 175.510 0.127 0.000 1.506 9 N CA -0.574 52.605 53.050 0.216 0.000 0.876 9 N CB 0.368 38.916 38.487 0.101 0.000 1.452 9 N HN -0.249 nan 8.380 nan 0.000 0.542 10 Q N -0.050 119.644 119.800 -0.177 0.000 2.226 10 Q HA 0.045 4.385 4.340 -0.000 0.000 0.204 10 Q C 1.086 176.951 176.000 -0.224 0.000 0.975 10 Q CA 1.580 57.135 55.803 -0.413 0.000 0.866 10 Q CB -0.283 27.824 28.738 -1.051 0.000 0.915 10 Q HN 0.649 nan 8.270 nan 0.000 0.440 11 K N 0.761 121.068 120.400 -0.156 0.000 2.147 11 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 11 K C 1.336 177.900 176.600 -0.060 0.000 1.049 11 K CA 1.388 57.617 56.287 -0.098 0.000 0.936 11 K CB -0.041 32.421 32.500 -0.063 0.000 0.722 11 K HN 0.273 nan 8.250 nan 0.000 0.446 12 D N 0.348 120.726 120.400 -0.036 0.000 2.264 12 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 12 D C 0.436 176.727 176.300 -0.014 0.000 0.966 12 D CA 0.623 54.624 54.000 0.002 0.000 0.864 12 D CB 0.031 40.859 40.800 0.047 0.000 0.933 12 D HN 0.211 nan 8.370 nan 0.000 0.499 13 I N 0.369 120.858 120.570 -0.135 0.000 2.692 13 I HA 0.075 4.245 4.170 -0.000 0.000 0.284 13 I C 1.532 177.604 176.117 -0.075 0.000 1.159 13 I CA 0.320 61.439 61.300 -0.302 0.000 1.423 13 I CB 1.247 38.920 38.000 -0.545 0.000 1.380 13 I HN -0.107 nan 8.210 nan 0.000 0.580 14 G N 3.610 112.458 108.800 0.080 0.000 3.969 14 G HA2 0.102 4.062 3.960 -0.000 0.000 0.291 14 G HA3 0.102 4.062 3.960 -0.000 0.000 0.291 14 G C 0.181 175.149 174.900 0.112 0.000 1.016 14 G CA -0.206 44.952 45.100 0.096 0.000 0.819 14 G HN 0.607 nan 8.290 nan 0.000 0.493 15 T N 1.734 116.364 114.554 0.127 0.000 2.871 15 T HA 0.154 4.504 4.350 -0.000 0.000 0.296 15 T C -1.345 173.393 174.700 0.062 0.000 0.998 15 T CA -0.514 61.654 62.100 0.114 0.000 1.162 15 T CB 1.871 70.800 68.868 0.102 0.000 0.947 15 T HN -0.044 nan 8.240 nan 0.000 0.536 16 P HA 0.023 nan 4.420 nan 0.000 0.218 16 P C 0.692 178.012 177.300 0.032 0.000 1.152 16 P CA 0.590 63.712 63.100 0.037 0.000 0.826 16 P CB 0.303 32.022 31.700 0.032 0.000 0.790 17 S N -1.865 113.857 115.700 0.037 0.000 2.806 17 S HA 0.291 4.761 4.470 -0.000 0.000 0.306 17 S C -1.008 173.618 174.600 0.043 0.000 1.167 17 S CA -0.978 57.243 58.200 0.035 0.000 0.847 17 S CB 0.668 63.886 63.200 0.030 0.000 1.216 17 S HN -0.206 nan 8.310 nan 0.000 0.532 18 D N 1.638 122.066 120.400 0.045 0.000 2.423 18 D HA 0.430 5.070 4.640 -0.000 0.000 0.238 18 D C 0.105 176.439 176.300 0.058 0.000 1.142 18 D CA 0.756 54.791 54.000 0.059 0.000 0.884 18 D CB 0.925 41.761 40.800 0.061 0.000 1.199 18 D HN 0.736 nan 8.370 nan 0.000 0.438 19 S N -1.229 114.512 115.700 0.068 0.000 2.615 19 S HA 0.488 4.958 4.470 -0.000 0.000 0.269 19 S C -0.861 173.778 174.600 0.064 0.000 1.161 19 S CA -1.048 57.188 58.200 0.060 0.000 0.817 19 S CB 1.125 64.358 63.200 0.056 0.000 1.131 19 S HN 0.219 nan 8.310 nan 0.000 0.467 20 V N 0.355 120.302 119.914 0.054 0.000 2.394 20 V HA 0.739 4.859 4.120 -0.000 0.000 0.282 20 V C -0.441 175.672 176.094 0.032 0.000 1.031 20 V CA -0.732 61.597 62.300 0.049 0.000 0.881 20 V CB 0.892 32.746 31.823 0.052 0.000 0.982 20 V HN 0.732 nan 8.190 nan 0.000 0.451 21 V N 5.338 125.252 119.914 -0.001 0.000 2.357 21 V HA 0.403 4.523 4.120 -0.000 0.000 0.284 21 V C 0.029 176.107 176.094 -0.026 0.000 1.018 21 V CA -0.471 61.819 62.300 -0.017 0.000 0.841 21 V CB 1.747 33.515 31.823 -0.092 0.000 0.991 21 V HN 0.738 nan 8.190 nan 0.000 0.437 22 V N 6.839 126.767 119.914 0.023 0.000 2.481 22 V HA 0.507 4.626 4.120 -0.000 0.000 0.286 22 V C 0.004 176.136 176.094 0.064 0.000 1.042 22 V CA -0.456 61.850 62.300 0.010 0.000 0.928 22 V CB 1.402 33.218 31.823 -0.013 0.000 0.986 22 V HN 0.638 nan 8.190 nan 0.000 0.462 23 L N 3.506 124.662 121.223 -0.111 0.000 2.332 23 L HA 1.059 5.399 4.340 -0.000 0.000 0.269 23 L C 0.569 177.108 176.870 -0.552 0.000 1.016 23 L CA -0.238 54.388 54.840 -0.355 0.000 0.809 23 L CB 1.758 43.376 42.059 -0.736 0.000 1.280 23 L HN 0.933 nan 8.230 nan 0.000 0.447 24 G N -0.309 108.017 108.800 -0.790 0.000 2.339 24 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.381 24 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.381 24 G C -2.231 172.155 174.900 -0.858 0.000 1.400 24 G CA -0.884 43.777 45.100 -0.733 0.000 1.002 24 G HN 0.530 nan 8.290 nan 0.000 0.633 25 Y N 0.269 120.234 120.300 -0.560 0.000 2.350 25 Y HA 0.628 5.178 4.550 0.000 0.000 0.340 25 Y C -0.391 175.212 175.900 -0.495 0.000 1.006 25 Y CA -1.036 56.822 58.100 -0.402 0.000 1.166 25 Y CB 0.677 39.109 38.460 -0.047 0.000 1.168 25 Y HN 0.305 nan 8.280 nan 0.000 0.502 26 F N 4.852 124.613 119.950 -0.315 0.000 2.300 26 F HA 0.208 4.735 4.527 -0.000 0.000 0.364 26 F C -0.342 175.274 175.800 -0.305 0.000 1.090 26 F CA -1.079 56.702 58.000 -0.364 0.000 1.200 26 F CB 0.282 39.148 39.000 -0.224 0.000 1.493 26 F HN 0.440 nan 8.300 nan 0.000 0.518 27 D N 1.022 121.351 120.400 -0.120 0.000 2.349 27 D HA 0.485 5.125 4.640 -0.000 0.000 0.232 27 D C 0.996 177.316 176.300 0.033 0.000 1.071 27 D CA 0.481 54.416 54.000 -0.109 0.000 0.832 27 D CB 1.502 42.165 40.800 -0.228 0.000 1.086 27 D HN 0.667 nan 8.370 nan 0.000 0.504 28 G N 4.096 112.934 108.800 0.063 0.000 2.225 28 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 28 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 28 G C 0.695 175.641 174.900 0.077 0.000 0.988 28 G CA -0.084 45.056 45.100 0.067 0.000 0.625 28 G HN 0.749 nan 8.290 nan 0.000 0.527 29 I N 1.225 121.884 120.570 0.149 0.000 6.679 29 I HA -0.165 4.005 4.170 -0.000 0.000 0.126 29 I C 0.954 177.159 176.117 0.147 0.000 1.811 29 I CA 0.982 62.414 61.300 0.220 0.000 2.117 29 I CB -3.062 34.972 38.000 0.057 0.000 3.492 29 I HN 0.991 nan 8.210 nan 0.000 0.193 30 H N 1.204 120.258 119.070 -0.027 0.000 2.639 30 H HA 0.388 4.944 4.556 -0.000 0.000 0.373 30 H C 1.218 176.521 175.328 -0.041 0.000 1.372 30 H CA -0.107 55.878 56.048 -0.105 0.000 1.448 30 H CB 0.414 30.040 29.762 -0.226 0.000 1.544 30 H HN 0.157 nan 8.280 nan 0.000 0.615 31 K N 0.356 120.876 120.400 0.201 0.000 2.063 31 K HA -0.099 4.220 4.320 -0.000 0.000 0.208 31 K C 2.312 179.013 176.600 0.169 0.000 1.048 31 K CA 1.547 57.917 56.287 0.138 0.000 0.928 31 K CB -0.549 31.965 32.500 0.024 0.000 0.713 31 K HN 0.847 nan 8.250 nan 0.000 0.442 32 G N 0.087 108.883 108.800 -0.006 0.000 2.450 32 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 32 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 32 G C 0.987 176.122 174.900 0.391 0.000 1.130 32 G CA 1.015 46.171 45.100 0.093 0.000 0.760 32 G HN 0.468 nan 8.290 nan 0.000 0.557 33 H N -0.649 118.733 119.070 0.520 0.000 2.389 33 H HA -0.009 4.547 4.556 0.000 0.000 0.299 33 H C 2.842 178.291 175.328 0.202 0.000 1.081 33 H CA 1.024 57.210 56.048 0.230 0.000 1.345 33 H CB 0.203 30.157 29.762 0.319 0.000 1.393 33 H HN 0.350 nan 8.280 nan 0.000 0.520 34 Q N 0.513 120.603 119.800 0.483 0.000 2.084 34 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 34 Q C 2.236 178.393 176.000 0.261 0.000 0.978 34 Q CA 1.140 57.200 55.803 0.428 0.000 0.844 34 Q CB 0.190 29.076 28.738 0.246 0.000 0.898 34 Q HN 0.427 nan 8.270 nan 0.000 0.426 35 E N 0.083 120.374 120.200 0.152 0.000 2.110 35 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 35 E C 1.951 178.562 176.600 0.017 0.000 0.988 35 E CA 0.804 57.254 56.400 0.083 0.000 0.804 35 E CB -0.030 29.711 29.700 0.069 0.000 0.745 35 E HN 0.373 nan 8.360 nan 0.000 0.458 36 L N -0.095 121.071 121.223 -0.095 0.000 2.046 36 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 36 L C 2.369 179.059 176.870 -0.301 0.000 1.077 36 L CA 1.181 55.871 54.840 -0.251 0.000 0.747 36 L CB -0.428 41.361 42.059 -0.448 0.000 0.896 36 L HN 0.115 nan 8.230 nan 0.000 0.432 37 F N -0.674 119.278 119.950 0.003 0.000 2.186 37 F HA -0.146 4.380 4.527 -0.001 0.000 0.299 37 F C 2.729 178.526 175.800 -0.005 0.000 1.090 37 F CA 0.995 58.974 58.000 -0.035 0.000 1.307 37 F CB -0.671 38.284 39.000 -0.075 0.000 1.019 37 F HN -0.070 nan 8.300 nan 0.000 0.489 38 R N 0.579 121.174 120.500 0.158 0.000 2.073 38 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 38 R C 2.155 178.495 176.300 0.067 0.000 1.134 38 R CA 1.511 57.673 56.100 0.103 0.000 0.952 38 R CB -0.499 29.854 30.300 0.088 0.000 0.850 38 R HN 0.182 nan 8.270 nan 0.000 0.433 39 V N 0.822 120.763 119.914 0.045 0.000 2.343 39 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 39 V C 2.437 178.554 176.094 0.038 0.000 1.051 39 V CA 1.882 64.204 62.300 0.037 0.000 1.036 39 V CB -0.644 31.194 31.823 0.026 0.000 0.654 39 V HN 0.495 nan 8.190 nan 0.000 0.451 40 A N 0.118 122.958 122.820 0.035 0.000 1.933 40 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 40 A C 2.114 179.733 177.584 0.057 0.000 1.175 40 A CA 1.863 53.926 52.037 0.044 0.000 0.628 40 A CB -0.631 18.397 19.000 0.046 0.000 0.814 40 A HN 0.591 nan 8.150 nan 0.000 0.444 41 N N -0.171 118.569 118.700 0.067 0.000 2.166 41 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 41 N C 1.530 177.066 175.510 0.044 0.000 1.019 41 N CA 1.139 54.223 53.050 0.055 0.000 0.856 41 N CB -0.197 38.325 38.487 0.058 0.000 0.993 41 N HN 0.475 nan 8.380 nan 0.000 0.426 42 K N 0.559 120.985 120.400 0.044 0.000 2.365 42 K HA 0.076 4.396 4.320 -0.000 0.000 0.199 42 K C 1.664 178.287 176.600 0.038 0.000 1.045 42 K CA 0.366 56.676 56.287 0.038 0.000 0.962 42 K CB 0.194 32.716 32.500 0.037 0.000 0.759 42 K HN 0.111 nan 8.250 nan 0.000 0.469 43 A N 0.787 123.633 122.820 0.043 0.000 1.956 43 A HA 0.124 4.444 4.320 -0.000 0.000 0.212 43 A C 2.146 179.757 177.584 0.045 0.000 1.188 43 A CA 0.955 53.020 52.037 0.045 0.000 0.675 43 A CB -0.162 18.870 19.000 0.053 0.000 0.845 43 A HN 0.221 nan 8.150 nan 0.000 0.455 44 A N -0.517 122.330 122.820 0.044 0.000 2.225 44 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 44 A C 1.954 179.558 177.584 0.034 0.000 1.164 44 A CA 0.993 53.054 52.037 0.042 0.000 0.710 44 A CB -0.354 18.670 19.000 0.040 0.000 0.780 44 A HN 0.289 nan 8.150 nan 0.000 0.473 45 R N -0.290 120.229 120.500 0.032 0.000 2.127 45 R HA 0.073 4.412 4.340 -0.000 0.000 0.217 45 R C 1.495 177.810 176.300 0.025 0.000 1.074 45 R CA 0.997 57.113 56.100 0.026 0.000 0.991 45 R CB -0.542 29.773 30.300 0.025 0.000 0.895 45 R HN 0.335 nan 8.270 nan 0.000 0.450 46 K N 0.574 120.991 120.400 0.028 0.000 2.280 46 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 46 K C 0.328 176.943 176.600 0.025 0.000 1.047 46 K CA 1.268 57.571 56.287 0.026 0.000 0.942 46 K CB 0.116 32.633 32.500 0.029 0.000 0.739 46 K HN 0.051 nan 8.250 nan 0.000 0.457 47 D N -1.677 118.740 120.400 0.028 0.000 2.525 47 D HA 0.144 4.784 4.640 -0.000 0.000 0.231 47 D C -0.616 175.699 176.300 0.025 0.000 1.216 47 D CA -0.087 53.929 54.000 0.026 0.000 0.813 47 D CB 0.689 41.507 40.800 0.031 0.000 1.108 47 D HN -0.167 nan 8.370 nan 0.000 0.524 48 L N 0.541 121.779 121.223 0.025 0.000 3.898 48 L HA -0.226 4.114 4.340 -0.000 0.000 0.407 48 L C -0.281 176.603 176.870 0.023 0.000 1.207 48 L CA 0.765 55.618 54.840 0.021 0.000 0.931 48 L CB -2.432 39.637 42.059 0.017 0.000 2.014 48 L HN 0.210 nan 8.230 nan 0.000 0.858 49 L N 0.541 121.782 121.223 0.030 0.000 2.399 49 L HA 0.438 4.778 4.340 -0.000 0.000 0.266 49 L C -1.562 175.326 176.870 0.030 0.000 1.114 49 L CA -1.694 53.166 54.840 0.033 0.000 0.804 49 L CB 0.772 42.857 42.059 0.044 0.000 1.146 49 L HN -0.073 nan 8.230 nan 0.000 0.451 50 P HA 0.225 nan 4.420 nan 0.000 0.276 50 P C -0.657 176.659 177.300 0.027 0.000 1.230 50 P CA -0.140 62.972 63.100 0.020 0.000 0.776 50 P CB 0.543 32.255 31.700 0.019 0.000 0.888 51 I N 3.209 123.790 120.570 0.018 0.000 2.416 51 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 51 I C 0.580 176.705 176.117 0.013 0.000 1.051 51 I CA -0.507 60.808 61.300 0.025 0.000 1.375 51 I CB 0.717 38.736 38.000 0.033 0.000 1.407 51 I HN 0.137 nan 8.210 nan 0.000 0.516 52 V N 4.989 124.927 119.914 0.039 0.000 2.914 52 V HA 0.828 4.948 4.120 -0.000 0.000 0.314 52 V C -0.663 175.481 176.094 0.083 0.000 1.084 52 V CA -0.476 61.857 62.300 0.056 0.000 0.963 52 V CB 2.098 34.006 31.823 0.142 0.000 1.025 52 V HN 0.510 nan 8.190 nan 0.000 0.432 56 F N 1.658 121.709 119.950 0.169 0.000 2.538 56 F HA 0.534 5.060 4.527 -0.001 0.000 0.325 56 F C 1.661 177.561 175.800 0.166 0.000 1.066 56 F CA -1.040 57.007 58.000 0.078 0.000 0.946 56 F CB 0.926 39.888 39.000 -0.064 0.000 1.199 56 F HN 0.408 nan 8.300 nan 0.000 0.473 57 N N 0.424 119.295 118.700 0.285 0.000 2.120 57 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 57 N C 0.000 175.678 175.510 0.280 0.000 1.024 57 N CA 1.262 54.435 53.050 0.205 0.000 0.852 57 N CB 0.059 38.630 38.487 0.141 0.000 1.003 57 N HN 0.586 nan 8.380 nan 0.000 0.424 58 E N -0.526 119.818 120.200 0.239 0.000 2.416 58 E HA 0.168 4.517 4.350 -0.000 0.000 0.273 58 E C -0.891 175.675 176.600 -0.056 0.000 0.935 58 E CA -0.634 55.854 56.400 0.147 0.000 0.784 58 E CB 1.599 31.230 29.700 -0.115 0.000 1.301 58 E HN -0.141 nan 8.360 nan 0.000 0.454 59 S N 1.882 117.472 115.700 -0.183 0.000 2.642 59 S HA -0.021 4.449 4.470 -0.000 0.000 0.308 59 S C -1.423 172.866 174.600 -0.518 0.000 1.255 59 S CA -0.709 57.285 58.200 -0.344 0.000 1.057 59 S CB 0.216 63.254 63.200 -0.271 0.000 0.785 59 S HN 0.216 nan 8.310 nan 0.000 0.500 60 P HA -0.079 nan 4.420 nan 0.000 0.222 60 P C 0.877 177.751 177.300 -0.710 0.000 1.147 60 P CA 1.068 63.392 63.100 -1.292 0.000 0.790 60 P CB 0.049 30.524 31.700 -2.041 0.000 0.780 61 K N -0.539 119.571 120.400 -0.482 0.000 2.286 61 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 61 K C 1.948 178.441 176.600 -0.178 0.000 1.045 61 K CA 0.907 57.028 56.287 -0.277 0.000 0.935 61 K CB -0.476 31.901 32.500 -0.205 0.000 0.737 61 K HN 0.226 nan 8.250 nan 0.000 0.460 62 I N -0.051 120.404 120.570 -0.192 0.000 2.500 62 I HA -0.159 4.011 4.170 -0.000 0.000 0.252 62 I C 2.148 178.256 176.117 -0.015 0.000 1.142 62 I CA 0.544 61.791 61.300 -0.088 0.000 1.451 62 I CB -0.035 37.863 38.000 -0.171 0.000 1.093 62 I HN 0.093 nan 8.210 nan 0.000 0.430 63 A N 0.250 123.065 122.820 -0.008 0.000 2.119 63 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 63 A C 2.113 179.729 177.584 0.054 0.000 1.152 63 A CA 0.890 52.969 52.037 0.069 0.000 0.708 63 A CB -0.236 18.878 19.000 0.191 0.000 0.805 63 A HN 0.379 nan 8.150 nan 0.000 0.460 64 L N -1.306 119.921 121.223 0.006 0.000 2.425 64 L HA 0.198 4.537 4.340 -0.000 0.000 0.215 64 L C 0.580 177.444 176.870 -0.010 0.000 1.065 64 L CA 0.223 55.061 54.840 -0.003 0.000 0.842 64 L CB 0.002 42.035 42.059 -0.045 0.000 1.033 64 L HN 0.302 nan 8.230 nan 0.000 0.474 65 E N -0.377 119.814 120.200 -0.015 0.000 2.316 65 E HA 0.374 4.724 4.350 -0.000 0.000 0.258 65 E C -2.396 174.227 176.600 0.039 0.000 0.952 65 E CA -2.220 54.179 56.400 -0.002 0.000 0.818 65 E CB 0.329 30.011 29.700 -0.030 0.000 1.260 65 E HN -0.157 nan 8.360 nan 0.000 0.416 66 P HA -0.118 nan 4.420 nan 0.000 0.262 66 P C -1.088 176.277 177.300 0.109 0.000 1.182 66 P CA 0.236 63.382 63.100 0.077 0.000 0.761 66 P CB 0.007 31.735 31.700 0.047 0.000 0.795 67 Y N 4.272 124.609 120.300 0.062 0.000 2.702 67 Y HA 0.142 4.692 4.550 -0.000 0.000 0.336 67 Y C 0.117 176.107 175.900 0.149 0.000 1.235 67 Y CA 0.718 58.876 58.100 0.096 0.000 1.492 67 Y CB 0.078 38.590 38.460 0.086 0.000 1.308 67 Y HN 0.459 nan 8.280 nan 0.000 0.589 68 H N 7.451 125.769 119.070 -1.252 0.000 3.086 68 H HA 0.204 4.760 4.556 -0.000 0.000 0.353 68 H C -2.444 172.356 175.328 -0.880 0.000 1.134 68 H CA -1.680 53.758 56.048 -1.017 0.000 1.248 68 H CB 2.685 32.218 29.762 -0.382 0.000 1.878 68 H HN 0.419 nan 8.280 nan 0.000 0.527 69 P HA -0.141 nan 4.420 nan 0.000 0.217 69 P C 0.739 178.156 177.300 0.196 0.000 1.148 69 P CA 1.114 64.173 63.100 -0.069 0.000 0.828 69 P CB 0.535 32.141 31.700 -0.156 0.000 0.783 70 D N -0.101 120.537 120.400 0.397 0.000 2.182 70 D HA -0.108 4.531 4.640 -0.000 0.000 0.201 70 D C 2.039 178.416 176.300 0.128 0.000 0.986 70 D CA 0.714 54.855 54.000 0.236 0.000 0.847 70 D CB -0.801 40.075 40.800 0.126 0.000 0.942 70 D HN 0.205 nan 8.370 nan 0.000 0.467 71 L N -0.790 120.510 121.223 0.129 0.000 2.261 71 L HA -0.148 4.192 4.340 -0.000 0.000 0.216 71 L C 1.521 178.380 176.870 -0.018 0.000 1.114 71 L CA 0.695 55.547 54.840 0.020 0.000 0.777 71 L CB -0.354 41.700 42.059 -0.008 0.000 0.910 71 L HN 0.034 nan 8.230 nan 0.000 0.440 72 F N -0.436 119.538 119.950 0.039 0.000 2.773 72 F HA 0.132 4.658 4.527 -0.000 0.000 0.304 72 F C 0.986 176.806 175.800 0.034 0.000 1.129 72 F CA -0.173 57.871 58.000 0.072 0.000 1.378 72 F CB 0.143 39.212 39.000 0.115 0.000 1.095 72 F HN -0.078 nan 8.300 nan 0.000 0.565 73 L N 1.016 122.245 121.223 0.010 0.000 2.319 73 L HA 0.221 4.560 4.340 -0.000 0.000 0.280 73 L C 0.180 176.846 176.870 -0.340 0.000 1.099 73 L CA -0.087 54.591 54.840 -0.270 0.000 0.828 73 L CB 0.436 42.085 42.059 -0.684 0.000 1.150 73 L HN 0.113 nan 8.230 nan 0.000 0.442 74 H N 3.369 122.321 119.070 -0.196 0.000 2.737 74 H HA 0.356 4.912 4.556 -0.001 0.000 0.358 74 H C 0.797 176.161 175.328 0.060 0.000 1.187 74 H CA -0.747 55.297 56.048 -0.006 0.000 1.221 74 H CB 2.631 32.409 29.762 0.028 0.000 1.799 74 H HN 0.549 nan 8.280 nan 0.000 0.568 75 I N 0.293 121.039 120.570 0.293 0.000 2.716 75 I HA 0.010 4.180 4.170 -0.000 0.000 0.259 75 I C 0.317 176.535 176.117 0.167 0.000 1.172 75 I CA 0.996 62.452 61.300 0.261 0.000 1.478 75 I CB 0.351 38.460 38.000 0.181 0.000 1.104 75 I HN 0.086 nan 8.210 nan 0.000 0.439 76 L N 0.779 122.092 121.223 0.150 0.000 2.409 76 L HA 0.308 4.648 4.340 -0.000 0.000 0.262 76 L C -0.754 176.143 176.870 0.044 0.000 0.992 76 L CA -1.014 53.878 54.840 0.087 0.000 0.817 76 L CB 1.930 44.029 42.059 0.067 0.000 1.350 76 L HN 0.125 nan 8.230 nan 0.000 0.411 77 N N 1.637 120.344 118.700 0.012 0.000 2.424 77 N HA 0.286 5.025 4.740 -0.000 0.000 0.257 77 N C -2.328 173.152 175.510 -0.050 0.000 1.250 77 N CA -1.629 51.400 53.050 -0.035 0.000 0.946 77 N CB 0.234 38.709 38.487 -0.020 0.000 1.175 77 N HN 0.178 nan 8.380 nan 0.000 0.477 78 P HA -0.078 nan 4.420 nan 0.000 0.218 78 P C 0.894 178.171 177.300 -0.039 0.000 1.148 78 P CA 2.075 65.138 63.100 -0.061 0.000 0.822 78 P CB -0.072 31.592 31.700 -0.061 0.000 0.784 79 A N -0.034 122.768 122.820 -0.031 0.000 1.930 79 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 79 A C 2.133 179.705 177.584 -0.021 0.000 1.175 79 A CA 1.368 53.390 52.037 -0.025 0.000 0.627 79 A CB -0.955 18.033 19.000 -0.020 0.000 0.815 79 A HN 0.046 nan 8.150 nan 0.000 0.443 80 E N -0.345 119.848 120.200 -0.012 0.000 2.208 80 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 80 E C 2.081 178.676 176.600 -0.009 0.000 0.988 80 E CA 0.484 56.885 56.400 0.000 0.000 0.828 80 E CB -0.320 29.390 29.700 0.018 0.000 0.763 80 E HN 0.580 nan 8.360 nan 0.000 0.478 81 R N 0.928 121.418 120.500 -0.017 0.000 2.073 81 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 81 R C 2.146 178.411 176.300 -0.059 0.000 1.120 81 R CA 1.204 57.290 56.100 -0.023 0.000 0.967 81 R CB -0.061 30.231 30.300 -0.014 0.000 0.862 81 R HN 0.171 nan 8.270 nan 0.000 0.436 82 E N 0.290 120.454 120.200 -0.060 0.000 2.097 82 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 82 E C 2.120 178.666 176.600 -0.090 0.000 1.000 82 E CA 1.470 57.822 56.400 -0.081 0.000 0.804 82 E CB 0.053 29.714 29.700 -0.065 0.000 0.740 82 E HN 0.228 nan 8.360 nan 0.000 0.454 83 R N 0.171 120.633 120.500 -0.063 0.000 2.070 83 R HA -0.123 4.216 4.340 -0.000 0.000 0.232 83 R C 2.482 178.732 176.300 -0.083 0.000 1.138 83 R CA 1.898 57.964 56.100 -0.057 0.000 0.936 83 R CB -0.046 30.240 30.300 -0.023 0.000 0.839 83 R HN 0.060 nan 8.270 nan 0.000 0.429 84 K N 0.354 120.707 120.400 -0.078 0.000 2.032 84 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 84 K C 2.161 178.625 176.600 -0.227 0.000 1.048 84 K CA 1.469 57.690 56.287 -0.111 0.000 0.927 84 K CB -0.239 32.221 32.500 -0.066 0.000 0.712 84 K HN 0.138 nan 8.250 nan 0.000 0.441 85 L N 1.289 122.351 121.223 -0.268 0.000 1.976 85 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 85 L C 2.673 179.345 176.870 -0.330 0.000 1.071 85 L CA 1.532 56.125 54.840 -0.412 0.000 0.746 85 L CB -0.599 41.261 42.059 -0.331 0.000 0.890 85 L HN 0.214 nan 8.230 nan 0.000 0.432 86 K N 0.891 121.164 120.400 -0.211 0.000 2.015 86 K HA -0.310 4.009 4.320 -0.000 0.000 0.216 86 K C 2.334 178.844 176.600 -0.151 0.000 1.052 86 K CA 2.238 58.428 56.287 -0.160 0.000 0.937 86 K CB -0.366 32.066 32.500 -0.114 0.000 0.719 86 K HN 0.126 nan 8.250 nan 0.000 0.446 87 R N 0.507 120.927 120.500 -0.134 0.000 2.154 87 R HA -0.197 4.143 4.340 -0.000 0.000 0.248 87 R C 1.290 177.507 176.300 -0.140 0.000 1.155 87 R CA 2.104 58.137 56.100 -0.112 0.000 0.979 87 R CB -0.171 30.075 30.300 -0.089 0.000 0.869 87 R HN 0.239 nan 8.270 nan 0.000 0.452 88 E N -0.497 119.561 120.200 -0.236 0.000 2.476 88 E HA 0.109 4.459 4.350 -0.000 0.000 0.191 88 E C 0.155 176.618 176.600 -0.228 0.000 1.064 88 E CA 0.706 56.929 56.400 -0.296 0.000 0.866 88 E CB 0.296 29.598 29.700 -0.664 0.000 0.952 88 E HN 0.571 nan 8.360 nan 0.000 0.492 89 G N 0.058 108.756 108.800 -0.170 0.000 2.248 89 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.263 89 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.263 89 G C -0.028 174.799 174.900 -0.122 0.000 1.082 89 G CA 0.298 45.332 45.100 -0.110 0.000 0.863 89 G HN 0.164 nan 8.290 nan 0.000 0.495 90 V N 0.103 119.911 119.914 -0.177 0.000 2.567 90 V HA 0.445 4.565 4.120 -0.000 0.000 0.289 90 V C 1.133 177.156 176.094 -0.118 0.000 1.049 90 V CA -0.276 61.933 62.300 -0.153 0.000 0.969 90 V CB 1.746 33.439 31.823 -0.217 0.000 0.995 90 V HN 0.379 nan 8.190 nan 0.000 0.471 91 E N 2.090 122.234 120.200 -0.093 0.000 2.256 91 E HA 0.177 4.527 4.350 -0.000 0.000 0.198 91 E C -0.012 176.519 176.600 -0.115 0.000 0.908 91 E CA 0.390 56.741 56.400 -0.082 0.000 0.915 91 E CB 0.778 30.450 29.700 -0.047 0.000 0.890 91 E HN 0.743 nan 8.360 nan 0.000 0.484 92 E N 1.054 121.167 120.200 -0.145 0.000 2.241 92 E HA 0.322 4.672 4.350 -0.000 0.000 0.263 92 E C -1.250 175.134 176.600 -0.360 0.000 0.882 92 E CA -0.570 55.657 56.400 -0.289 0.000 0.769 92 E CB 2.280 31.819 29.700 -0.269 0.000 1.185 92 E HN -0.125 nan 8.360 nan 0.000 0.415 93 L N 3.728 124.698 121.223 -0.422 0.000 2.313 93 L HA 0.421 4.760 4.340 -0.000 0.000 0.283 93 L C -1.718 174.889 176.870 -0.438 0.000 1.013 93 L CA -0.653 53.997 54.840 -0.316 0.000 0.816 93 L CB 0.403 42.355 42.059 -0.179 0.000 1.236 93 L HN 0.408 nan 8.230 nan 0.000 0.419 94 Y N 5.318 125.604 120.300 -0.023 0.000 2.341 94 Y HA 0.613 5.164 4.550 0.002 0.000 0.337 94 Y C -0.439 175.427 175.900 -0.057 0.000 1.014 94 Y CA -0.589 57.496 58.100 -0.025 0.000 1.111 94 Y CB 1.484 39.938 38.460 -0.010 0.000 1.194 94 Y HN 0.394 nan 8.280 nan 0.000 0.462 95 L N 5.383 126.674 121.223 0.113 0.000 2.313 95 L HA 0.643 4.983 4.340 -0.000 0.000 0.283 95 L C -0.933 175.977 176.870 0.067 0.000 1.013 95 L CA -0.706 54.165 54.840 0.052 0.000 0.816 95 L CB 1.649 43.737 42.059 0.049 0.000 1.236 95 L HN 0.532 nan 8.230 nan 0.000 0.419 96 L N 1.831 123.073 121.223 0.033 0.000 2.371 96 L HA 0.623 4.963 4.340 -0.000 0.000 0.262 96 L C -1.162 175.792 176.870 0.140 0.000 1.006 96 L CA -0.368 54.506 54.840 0.056 0.000 0.818 96 L CB 2.330 44.359 42.059 -0.049 0.000 1.354 96 L HN 0.372 nan 8.230 nan 0.000 0.415 97 D N 2.542 123.000 120.400 0.097 0.000 2.308 97 D HA 0.145 4.785 4.640 -0.000 0.000 0.251 97 D C -0.811 175.491 176.300 0.003 0.000 1.127 97 D CA 0.360 54.414 54.000 0.089 0.000 0.876 97 D CB 1.297 42.136 40.800 0.065 0.000 1.176 97 D HN 0.465 nan 8.370 nan 0.000 0.446 98 F N 3.160 122.964 119.950 -0.244 0.000 2.652 98 F HA 0.039 4.567 4.527 0.002 0.000 0.352 98 F C 0.863 176.531 175.800 -0.220 0.000 1.259 98 F CA -0.581 57.110 58.000 -0.515 0.000 1.249 98 F CB -0.206 38.226 39.000 -0.946 0.000 1.628 98 F HN 0.098 nan 8.300 nan 0.000 0.654 99 S N 1.568 117.166 115.700 -0.170 0.000 2.624 99 S HA 0.156 4.626 4.470 -0.000 0.000 0.263 99 S C 1.363 175.899 174.600 -0.108 0.000 1.287 99 S CA -0.373 57.791 58.200 -0.060 0.000 0.990 99 S CB 1.523 64.722 63.200 -0.002 0.000 0.950 99 S HN 0.495 nan 8.310 nan 0.000 0.561 100 S N 0.234 115.917 115.700 -0.029 0.000 2.382 100 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 100 S C 2.006 176.573 174.600 -0.055 0.000 1.027 100 S CA 1.585 59.769 58.200 -0.028 0.000 0.991 100 S CB -0.648 62.552 63.200 0.001 0.000 0.823 100 S HN 0.842 nan 8.310 nan 0.000 0.469 101 Q N -0.036 119.749 119.800 -0.026 0.000 2.050 101 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 101 Q C 1.894 177.878 176.000 -0.027 0.000 0.980 101 Q CA 1.647 57.444 55.803 -0.009 0.000 0.840 101 Q CB -0.354 28.404 28.738 0.034 0.000 0.898 101 Q HN 0.579 nan 8.270 nan 0.000 0.424 102 F N 0.568 120.393 119.950 -0.208 0.000 2.216 102 F HA -0.071 4.456 4.527 -0.000 0.000 0.300 102 F C 1.962 177.515 175.800 -0.412 0.000 1.085 102 F CA 1.206 59.040 58.000 -0.277 0.000 1.326 102 F CB -0.315 38.435 39.000 -0.418 0.000 1.027 102 F HN 0.206 nan 8.300 nan 0.000 0.497 103 A N -0.140 122.456 122.820 -0.373 0.000 1.933 103 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 103 A C 2.320 179.770 177.584 -0.223 0.000 1.175 103 A CA 1.945 53.789 52.037 -0.321 0.000 0.628 103 A CB -1.308 17.613 19.000 -0.132 0.000 0.814 103 A HN 0.507 nan 8.150 nan 0.000 0.444 104 S N -0.213 115.382 115.700 -0.176 0.000 2.453 104 S HA 0.134 4.604 4.470 -0.000 0.000 0.231 104 S C 0.721 175.244 174.600 -0.128 0.000 1.005 104 S CA -0.131 57.999 58.200 -0.117 0.000 0.949 104 S CB -0.810 62.347 63.200 -0.071 0.000 0.774 104 S HN 0.402 nan 8.310 nan 0.000 0.510 105 L N 3.720 124.825 121.223 -0.196 0.000 2.601 105 L HA 0.082 4.422 4.340 -0.000 0.000 0.277 105 L C 1.107 177.902 176.870 -0.125 0.000 1.219 105 L CA -0.043 54.703 54.840 -0.156 0.000 0.915 105 L CB -0.533 41.382 42.059 -0.240 0.000 1.160 105 L HN 0.374 nan 8.230 nan 0.000 0.494 106 T N -0.085 114.444 114.554 -0.042 0.000 2.828 106 T HA 0.339 4.689 4.350 -0.000 0.000 0.290 106 T C 1.268 175.986 174.700 0.030 0.000 1.019 106 T CA -0.247 61.839 62.100 -0.024 0.000 1.031 106 T CB 1.624 70.502 68.868 0.017 0.000 1.001 106 T HN 0.623 nan 8.240 nan 0.000 0.531 107 A N 0.609 123.410 122.820 -0.032 0.000 1.940 107 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 107 A C 2.388 180.015 177.584 0.071 0.000 1.176 107 A CA 2.085 54.115 52.037 -0.012 0.000 0.631 107 A CB -1.198 17.546 19.000 -0.427 0.000 0.814 107 A HN 0.911 nan 8.150 nan 0.000 0.446 108 Q N 0.296 120.170 119.800 0.122 0.000 2.020 108 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 108 Q C 1.821 177.996 176.000 0.292 0.000 0.982 108 Q CA 2.422 58.425 55.803 0.335 0.000 0.838 108 Q CB -0.572 28.370 28.738 0.340 0.000 0.899 108 Q HN 0.722 nan 8.270 nan 0.000 0.423 109 E N -0.815 119.505 120.200 0.200 0.000 2.130 109 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 109 E C 1.725 178.441 176.600 0.193 0.000 0.998 109 E CA 1.144 57.635 56.400 0.151 0.000 0.806 109 E CB -0.357 29.395 29.700 0.087 0.000 0.738 109 E HN 0.424 nan 8.360 nan 0.000 0.459 110 F N 0.519 120.521 119.950 0.087 0.000 2.102 110 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 110 F C 1.830 177.668 175.800 0.064 0.000 1.105 110 F CA 1.321 59.368 58.000 0.079 0.000 1.239 110 F CB -0.441 38.588 39.000 0.048 0.000 0.991 110 F HN -0.091 nan 8.300 nan 0.000 0.474 111 F N 0.541 120.452 119.950 -0.065 0.000 2.161 111 F HA -0.150 4.376 4.527 -0.002 0.000 0.300 111 F C 2.586 178.325 175.800 -0.101 0.000 1.089 111 F CA 1.479 59.396 58.000 -0.139 0.000 1.282 111 F CB -1.059 37.990 39.000 0.082 0.000 1.010 111 F HN 0.086 nan 8.300 nan 0.000 0.485 112 A N -0.507 122.399 122.820 0.143 0.000 1.972 112 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 112 A C 2.123 179.673 177.584 -0.057 0.000 1.169 112 A CA 2.287 54.363 52.037 0.064 0.000 0.635 112 A CB -1.098 17.949 19.000 0.079 0.000 0.810 112 A HN 0.447 nan 8.150 nan 0.000 0.446 113 T N -4.264 110.205 114.554 -0.143 0.000 3.252 113 T HA 0.106 4.456 4.350 -0.000 0.000 0.233 113 T C 1.793 176.254 174.700 -0.398 0.000 0.975 113 T CA 0.929 62.854 62.100 -0.292 0.000 1.318 113 T CB -0.599 68.041 68.868 -0.380 0.000 1.014 113 T HN 0.257 nan 8.240 nan 0.000 0.418 114 Y N 1.818 121.907 120.300 -0.352 0.000 2.184 114 Y HA 0.189 4.741 4.550 0.003 0.000 0.290 114 Y C 2.695 178.297 175.900 -0.497 0.000 1.129 114 Y CA 0.475 58.337 58.100 -0.397 0.000 1.144 114 Y CB -0.442 37.833 38.460 -0.308 0.000 0.995 114 Y HN 0.132 nan 8.280 nan 0.000 0.513 115 I N 0.742 120.937 120.570 -0.625 0.000 2.179 115 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 115 I C 2.323 178.298 176.117 -0.237 0.000 1.088 115 I CA 1.688 62.667 61.300 -0.536 0.000 1.357 115 I CB -1.224 36.289 38.000 -0.812 0.000 1.051 115 I HN 0.249 nan 8.210 nan 0.000 0.409 116 K N 1.703 122.004 120.400 -0.165 0.000 2.020 116 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 116 K C 1.372 177.922 176.600 -0.084 0.000 1.050 116 K CA 1.476 57.725 56.287 -0.064 0.000 0.929 116 K CB -0.095 32.376 32.500 -0.050 0.000 0.714 116 K HN 0.272 nan 8.250 nan 0.000 0.443 120 A N 1.389 124.255 122.820 0.076 0.000 2.484 120 A HA 0.141 4.461 4.320 -0.000 0.000 0.268 120 A C 1.402 179.235 177.584 0.415 0.000 1.114 120 A CA 0.155 52.256 52.037 0.106 0.000 0.780 120 A CB 0.341 19.252 19.000 -0.148 0.000 1.061 120 A HN 0.152 nan 8.150 nan 0.000 0.505 121 K N 1.970 122.555 120.400 0.310 0.000 2.057 121 K HA 0.004 4.323 4.320 -0.000 0.000 0.206 121 K C 0.080 176.977 176.600 0.495 0.000 1.050 121 K CA 1.275 57.749 56.287 0.313 0.000 0.935 121 K CB -0.229 32.363 32.500 0.152 0.000 0.715 121 K HN 0.736 nan 8.250 nan 0.000 0.439 122 I N 0.205 121.024 120.570 0.415 0.000 2.865 122 I HA 0.296 4.466 4.170 -0.000 0.000 0.302 122 I C -0.774 175.439 176.117 0.160 0.000 1.140 122 I CA -1.180 60.379 61.300 0.432 0.000 1.021 122 I CB 2.443 40.578 38.000 0.225 0.000 1.233 122 I HN -0.034 nan 8.210 nan 0.000 0.427 123 I N 2.996 123.620 120.570 0.090 0.000 2.465 123 I HA 0.729 4.899 4.170 -0.000 0.000 0.291 123 I C -1.314 174.802 176.117 -0.001 0.000 1.014 123 I CA -0.681 60.580 61.300 -0.066 0.000 1.093 123 I CB 1.826 39.698 38.000 -0.213 0.000 1.267 123 I HN 0.186 nan 8.210 nan 0.000 0.431 124 V N 6.154 126.050 119.914 -0.031 0.000 2.398 124 V HA 0.911 5.031 4.120 -0.000 0.000 0.286 124 V C 0.439 176.488 176.094 -0.075 0.000 1.026 124 V CA -0.141 62.142 62.300 -0.028 0.000 0.868 124 V CB 0.789 32.592 31.823 -0.033 0.000 0.982 124 V HN 1.023 nan 8.190 nan 0.000 0.443 125 A N 3.380 126.172 122.820 -0.045 0.000 2.556 125 A HA 0.907 5.226 4.320 -0.000 0.000 0.294 125 A C 0.076 177.678 177.584 0.030 0.000 1.091 125 A CA -0.196 51.800 52.037 -0.069 0.000 0.704 125 A CB 1.615 20.570 19.000 -0.074 0.000 1.300 125 A HN 1.066 nan 8.150 nan 0.000 0.406 126 G N -0.693 108.150 108.800 0.071 0.000 2.503 126 G HA2 0.400 4.360 3.960 -0.000 0.000 0.257 126 G HA3 0.400 4.360 3.960 -0.000 0.000 0.257 126 G C 0.423 175.479 174.900 0.260 0.000 1.214 126 G CA -0.110 45.100 45.100 0.182 0.000 0.839 126 G HN 0.827 nan 8.290 nan 0.000 0.559 127 F N 0.835 120.862 119.950 0.129 0.000 2.134 127 F HA -0.091 4.437 4.527 0.000 0.000 0.299 127 F C 2.095 177.981 175.800 0.144 0.000 1.097 127 F CA 2.047 60.122 58.000 0.124 0.000 1.264 127 F CB 0.021 39.075 39.000 0.091 0.000 1.001 127 F HN 0.455 nan 8.300 nan 0.000 0.479 128 D N -1.213 119.475 120.400 0.480 0.000 2.178 128 D HA -0.206 4.434 4.640 -0.000 0.000 0.201 128 D C 0.388 176.849 176.300 0.268 0.000 0.980 128 D CA 0.905 55.115 54.000 0.349 0.000 0.842 128 D CB -0.774 40.180 40.800 0.257 0.000 0.948 128 D HN 0.348 nan 8.370 nan 0.000 0.472 129 Y N 1.606 122.004 120.300 0.164 0.000 2.717 129 Y HA 0.091 4.641 4.550 -0.001 0.000 0.330 129 Y C -0.215 175.803 175.900 0.195 0.000 1.217 129 Y CA 0.083 58.274 58.100 0.151 0.000 1.506 129 Y CB 0.343 38.877 38.460 0.124 0.000 1.268 129 Y HN -0.259 nan 8.280 nan 0.000 0.561 130 T N 8.814 123.051 114.554 -0.528 0.000 2.824 130 T HA 0.555 4.905 4.350 -0.000 0.000 0.282 130 T C -1.135 173.128 174.700 -0.729 0.000 0.993 130 T CA -0.455 61.360 62.100 -0.474 0.000 0.967 130 T CB 0.544 69.257 68.868 -0.259 0.000 0.960 130 T HN 0.480 nan 8.240 nan 0.000 0.441 131 F N -0.394 119.157 119.950 -0.664 0.000 2.640 131 F HA 0.915 5.441 4.527 -0.001 0.000 0.324 131 F C 0.385 176.013 175.800 -0.286 0.000 1.077 131 F CA -1.206 56.503 58.000 -0.485 0.000 0.965 131 F CB 0.631 39.441 39.000 -0.318 0.000 1.351 131 F HN 1.019 nan 8.300 nan 0.000 0.487 132 G N 0.562 109.239 108.800 -0.206 0.000 2.733 132 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.686 132 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.686 132 G C 0.324 175.089 174.900 -0.226 0.000 1.373 132 G CA -0.175 44.783 45.100 -0.237 0.000 0.838 132 G HN 1.420 nan 8.290 nan 0.000 0.588 133 S N -0.177 115.416 115.700 -0.178 0.000 2.368 133 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 133 S C 2.095 176.615 174.600 -0.134 0.000 1.030 133 S CA 2.346 60.465 58.200 -0.135 0.000 0.999 133 S CB -0.373 62.764 63.200 -0.104 0.000 0.844 133 S HN 0.800 nan 8.310 nan 0.000 0.459 134 D N 1.458 121.769 120.400 -0.149 0.000 2.178 134 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 134 D C 1.377 177.569 176.300 -0.180 0.000 0.980 134 D CA 1.406 55.325 54.000 -0.135 0.000 0.842 134 D CB -0.452 40.285 40.800 -0.105 0.000 0.948 134 D HN 0.743 nan 8.370 nan 0.000 0.472 135 K N -1.623 118.609 120.400 -0.280 0.000 3.376 135 K HA -0.170 4.149 4.320 -0.000 0.000 0.277 135 K C -0.760 175.594 176.600 -0.411 0.000 1.371 135 K CA 0.202 56.310 56.287 -0.299 0.000 0.881 135 K CB -1.296 31.098 32.500 -0.177 0.000 1.590 135 K HN -0.075 nan 8.250 nan 0.000 0.497 136 K N 2.888 122.935 120.400 -0.588 0.000 2.489 136 K HA 0.066 4.386 4.320 -0.000 0.000 0.278 136 K C 0.747 176.890 176.600 -0.761 0.000 1.000 136 K CA 0.931 56.860 56.287 -0.597 0.000 1.012 136 K CB 0.911 33.044 32.500 -0.613 0.000 0.903 136 K HN 0.442 nan 8.250 nan 0.000 0.485 137 T N -1.119 113.304 114.554 -0.218 0.000 2.893 137 T HA 0.528 4.878 4.350 -0.000 0.000 0.279 137 T C 1.425 176.296 174.700 0.285 0.000 0.991 137 T CA -0.210 61.892 62.100 0.004 0.000 0.950 137 T CB 1.075 69.935 68.868 -0.013 0.000 1.223 137 T HN 0.323 nan 8.240 nan 0.000 0.585 138 A N 0.340 123.285 122.820 0.209 0.000 1.927 138 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 138 A C 2.129 179.797 177.584 0.141 0.000 1.185 138 A CA 2.312 54.462 52.037 0.188 0.000 0.639 138 A CB -1.306 17.679 19.000 -0.026 0.000 0.820 138 A HN 0.914 nan 8.150 nan 0.000 0.451 139 E N -0.124 120.112 120.200 0.061 0.000 2.216 139 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 139 E C 0.892 177.568 176.600 0.126 0.000 0.988 139 E CA 0.958 57.389 56.400 0.052 0.000 0.834 139 E CB -0.178 29.518 29.700 -0.006 0.000 0.772 139 E HN 0.648 nan 8.360 nan 0.000 0.479 140 D N -0.253 120.264 120.400 0.196 0.000 2.378 140 D HA -0.026 4.614 4.640 -0.000 0.000 0.227 140 D C 1.167 177.732 176.300 0.441 0.000 1.012 140 D CA 0.298 54.458 54.000 0.266 0.000 0.905 140 D CB 0.094 41.058 40.800 0.273 0.000 0.895 140 D HN 0.162 nan 8.370 nan 0.000 0.532 141 L N -0.038 121.419 121.223 0.391 0.000 2.131 141 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 141 L C 2.260 179.282 176.870 0.253 0.000 1.087 141 L CA 0.754 55.826 54.840 0.386 0.000 0.767 141 L CB -0.138 42.091 42.059 0.283 0.000 0.917 141 L HN -0.074 nan 8.230 nan 0.000 0.441 142 K N 0.689 121.193 120.400 0.174 0.000 2.074 142 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 142 K C 1.823 178.439 176.600 0.027 0.000 1.048 142 K CA 1.775 58.126 56.287 0.106 0.000 0.926 142 K CB -0.006 32.531 32.500 0.062 0.000 0.713 142 K HN 0.288 nan 8.250 nan 0.000 0.444 143 N N -0.276 118.399 118.700 -0.041 0.000 2.084 143 N HA -0.186 4.553 4.740 -0.000 0.000 0.190 143 N C 1.660 176.983 175.510 -0.311 0.000 1.030 143 N CA 1.734 54.654 53.050 -0.217 0.000 0.849 143 N CB -0.767 37.495 38.487 -0.375 0.000 1.012 143 N HN 0.321 nan 8.380 nan 0.000 0.423 144 Y N -0.578 119.618 120.300 -0.173 0.000 2.242 144 Y HA 0.041 4.590 4.550 -0.002 0.000 0.291 144 Y C 0.677 176.373 175.900 -0.340 0.000 1.137 144 Y CA 0.440 58.284 58.100 -0.427 0.000 1.181 144 Y CB -0.226 37.667 38.460 -0.946 0.000 0.989 144 Y HN -0.034 nan 8.280 nan 0.000 0.527 145 F N 2.199 122.011 119.950 -0.229 0.000 2.427 145 F HA 0.191 4.717 4.527 -0.001 0.000 0.346 145 F C 1.153 176.949 175.800 -0.007 0.000 1.120 145 F CA -2.502 55.473 58.000 -0.041 0.000 1.033 145 F CB 0.673 39.743 39.000 0.116 0.000 1.126 145 F HN 0.112 nan 8.300 nan 0.000 0.462 146 D N 2.676 122.855 120.400 -0.368 0.000 2.144 146 D HA -0.049 4.590 4.640 -0.000 0.000 0.199 146 D C 0.992 176.986 176.300 -0.510 0.000 0.984 146 D CA 0.816 54.597 54.000 -0.366 0.000 0.834 146 D CB -0.582 40.034 40.800 -0.306 0.000 0.955 146 D HN 0.584 nan 8.370 nan 0.000 0.465 147 G N 0.145 108.247 108.800 -1.163 0.000 2.651 147 G HA2 0.123 4.083 3.960 -0.000 0.000 0.260 147 G HA3 0.123 4.083 3.960 -0.000 0.000 0.260 147 G C -0.476 174.310 174.900 -0.190 0.000 1.216 147 G CA -0.521 44.095 45.100 -0.806 0.000 0.913 147 G HN 0.293 nan 8.290 nan 0.000 0.535 148 E N -1.195 119.023 120.200 0.031 0.000 2.415 148 E HA 0.225 4.575 4.350 -0.000 0.000 0.263 148 E C -0.639 176.113 176.600 0.253 0.000 0.995 148 E CA -0.219 56.255 56.400 0.124 0.000 0.915 148 E CB 0.609 30.366 29.700 0.096 0.000 0.951 148 E HN 0.051 nan 8.360 nan 0.000 0.449 149 V N 6.618 126.649 119.914 0.195 0.000 2.417 149 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 149 V C -0.094 176.071 176.094 0.118 0.000 1.024 149 V CA -0.578 61.836 62.300 0.190 0.000 0.861 149 V CB 1.406 33.342 31.823 0.187 0.000 0.985 149 V HN 0.595 nan 8.190 nan 0.000 0.436 150 I N 5.903 126.531 120.570 0.097 0.000 2.389 150 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 150 I C -0.555 175.599 176.117 0.061 0.000 0.999 150 I CA -0.134 61.209 61.300 0.072 0.000 1.129 150 I CB 1.690 39.727 38.000 0.061 0.000 1.288 150 I HN 0.456 nan 8.210 nan 0.000 0.444 151 I N 7.479 128.087 120.570 0.064 0.000 2.428 151 I HA 0.256 4.426 4.170 -0.000 0.000 0.279 151 I C -0.313 175.865 176.117 0.102 0.000 1.040 151 I CA -0.782 60.560 61.300 0.069 0.000 1.171 151 I CB 1.142 39.158 38.000 0.027 0.000 1.312 151 I HN 0.156 nan 8.210 nan 0.000 0.470 152 V N 8.435 128.408 119.914 0.100 0.000 2.585 152 V HA 0.126 4.245 4.120 -0.000 0.000 0.296 152 V C -1.727 174.471 176.094 0.174 0.000 1.035 152 V CA -1.056 61.309 62.300 0.109 0.000 1.084 152 V CB 0.213 32.078 31.823 0.070 0.000 0.953 152 V HN 0.557 nan 8.190 nan 0.000 0.483 153 P HA 0.278 nan 4.420 nan 0.000 0.278 153 P C -2.605 174.754 177.300 0.099 0.000 1.238 153 P CA -1.955 61.251 63.100 0.177 0.000 0.794 153 P CB 0.225 32.000 31.700 0.126 0.000 0.955 154 P HA -0.024 nan 4.420 nan 0.000 0.263 154 P C -0.033 177.268 177.300 0.001 0.000 1.195 154 P CA 0.272 63.385 63.100 0.022 0.000 0.762 154 P CB 0.197 31.861 31.700 -0.059 0.000 0.799 155 V N 4.780 124.698 119.914 0.007 0.000 2.229 155 V HA 0.018 4.138 4.120 -0.000 0.000 0.245 155 V C 1.193 177.260 176.094 -0.044 0.000 1.243 155 V CA 0.266 62.559 62.300 -0.011 0.000 1.176 155 V CB -1.262 30.556 31.823 -0.008 0.000 1.323 155 V HN 0.559 nan 8.190 nan 0.000 0.499 156 E N 3.021 123.198 120.200 -0.038 0.000 2.392 156 E HA 0.289 4.639 4.350 -0.000 0.000 0.256 156 E C -0.165 176.410 176.600 -0.041 0.000 1.145 156 E CA -0.067 56.305 56.400 -0.046 0.000 0.929 156 E CB 0.769 30.443 29.700 -0.043 0.000 0.998 156 E HN 0.829 nan 8.360 nan 0.000 0.442 157 D N 0.030 120.404 120.400 -0.042 0.000 2.610 157 D HA 0.069 4.708 4.640 -0.000 0.000 0.271 157 D C 0.024 176.307 176.300 -0.028 0.000 1.174 157 D CA -0.448 53.532 54.000 -0.033 0.000 0.949 157 D CB 0.551 41.327 40.800 -0.039 0.000 1.430 157 D HN 0.337 nan 8.370 nan 0.000 0.467 158 E N 0.130 120.318 120.200 -0.020 0.000 2.118 158 E HA -0.177 4.172 4.350 -0.000 0.000 0.195 158 E C 1.405 177.993 176.600 -0.020 0.000 0.992 158 E CA 1.084 57.474 56.400 -0.017 0.000 0.804 158 E CB -0.013 29.680 29.700 -0.011 0.000 0.741 158 E HN 0.224 nan 8.360 nan 0.000 0.458 159 K N 0.085 120.472 120.400 -0.022 0.000 2.097 159 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 159 K C 0.972 177.554 176.600 -0.030 0.000 1.049 159 K CA 1.375 57.647 56.287 -0.024 0.000 0.933 159 K CB -0.200 32.285 32.500 -0.025 0.000 0.717 159 K HN 0.272 nan 8.250 nan 0.000 0.442 160 G N -0.468 108.310 108.800 -0.036 0.000 2.334 160 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.249 160 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.249 160 G C -1.703 173.166 174.900 -0.051 0.000 1.327 160 G CA -0.583 44.493 45.100 -0.041 0.000 0.979 160 G HN 0.073 nan 8.290 nan 0.000 0.471 161 K N 0.341 120.710 120.400 -0.053 0.000 2.448 161 K HA 0.409 4.729 4.320 -0.000 0.000 0.278 161 K C -0.085 176.464 176.600 -0.084 0.000 1.009 161 K CA 0.066 56.316 56.287 -0.061 0.000 0.995 161 K CB 1.235 33.708 32.500 -0.045 0.000 0.917 161 K HN 0.337 nan 8.250 nan 0.000 0.481 162 I N 3.480 123.969 120.570 -0.136 0.000 2.294 162 I HA -0.034 4.136 4.170 -0.000 0.000 0.295 162 I C 0.212 176.130 176.117 -0.333 0.000 1.098 162 I CA 0.064 61.224 61.300 -0.234 0.000 1.277 162 I CB 0.173 37.992 38.000 -0.301 0.000 1.434 162 I HN 0.751 nan 8.210 nan 0.000 0.498 163 S N 2.692 118.301 115.700 -0.152 0.000 2.634 163 S HA 0.384 4.854 4.470 -0.000 0.000 0.296 163 S C 0.708 175.367 174.600 0.100 0.000 1.104 163 S CA -0.731 57.473 58.200 0.007 0.000 0.920 163 S CB 1.918 65.146 63.200 0.048 0.000 1.111 163 S HN 0.422 nan 8.310 nan 0.000 0.493 164 S N 0.973 116.784 115.700 0.186 0.000 2.419 164 S HA -0.080 4.390 4.470 -0.000 0.000 0.233 164 S C 1.855 176.469 174.600 0.024 0.000 1.016 164 S CA 1.739 60.004 58.200 0.109 0.000 0.974 164 S CB -0.835 62.419 63.200 0.090 0.000 0.786 164 S HN 0.921 nan 8.310 nan 0.000 0.492 165 T N 1.362 115.928 114.554 0.019 0.000 2.821 165 T HA 0.006 4.355 4.350 -0.000 0.000 0.267 165 T C 1.750 176.417 174.700 -0.055 0.000 1.046 165 T CA 0.693 62.776 62.100 -0.028 0.000 1.139 165 T CB -0.174 68.687 68.868 -0.012 0.000 0.871 165 T HN 0.304 nan 8.240 nan 0.000 0.454 166 R N 0.297 120.775 120.500 -0.037 0.000 2.115 166 R HA 0.187 4.527 4.340 -0.000 0.000 0.226 166 R C 2.424 178.687 176.300 -0.062 0.000 1.100 166 R CA 0.848 56.918 56.100 -0.051 0.000 0.980 166 R CB -0.389 29.883 30.300 -0.047 0.000 0.875 166 R HN 0.426 nan 8.270 nan 0.000 0.445 167 I N 0.032 120.573 120.570 -0.049 0.000 2.162 167 I HA -0.269 3.901 4.170 -0.000 0.000 0.238 167 I C 2.685 178.722 176.117 -0.133 0.000 1.076 167 I CA 1.060 62.326 61.300 -0.056 0.000 1.353 167 I CB -0.349 37.649 38.000 -0.003 0.000 1.063 167 I HN 0.134 nan 8.210 nan 0.000 0.408 168 R N 0.781 121.167 120.500 -0.190 0.000 2.133 168 R HA -0.329 4.011 4.340 -0.000 0.000 0.245 168 R C 2.390 178.478 176.300 -0.352 0.000 1.137 168 R CA 2.465 58.317 56.100 -0.413 0.000 0.947 168 R CB -0.302 29.742 30.300 -0.427 0.000 0.865 168 R HN 0.251 nan 8.270 nan 0.000 0.437 169 Q N 0.078 119.747 119.800 -0.219 0.000 2.050 169 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 169 Q C 1.900 177.815 176.000 -0.142 0.000 0.980 169 Q CA 2.359 58.062 55.803 -0.167 0.000 0.840 169 Q CB -0.497 28.174 28.738 -0.112 0.000 0.898 169 Q HN 0.454 nan 8.270 nan 0.000 0.424 170 A N 0.307 123.057 122.820 -0.116 0.000 1.883 170 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 170 A C 2.205 179.720 177.584 -0.115 0.000 1.186 170 A CA 1.773 53.756 52.037 -0.090 0.000 0.624 170 A CB -0.926 18.037 19.000 -0.062 0.000 0.822 170 A HN 0.496 nan 8.150 nan 0.000 0.444 171 I N -0.347 120.125 120.570 -0.163 0.000 2.163 171 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 171 I C 2.345 178.334 176.117 -0.213 0.000 1.085 171 I CA 1.310 62.480 61.300 -0.217 0.000 1.347 171 I CB -0.363 37.493 38.000 -0.241 0.000 1.044 171 I HN 0.289 nan 8.210 nan 0.000 0.408 172 L N 0.150 121.250 121.223 -0.206 0.000 2.191 172 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 172 L C 1.749 178.556 176.870 -0.106 0.000 1.103 172 L CA 1.022 55.768 54.840 -0.158 0.000 0.769 172 L CB -0.632 41.325 42.059 -0.169 0.000 0.908 172 L HN 0.288 nan 8.230 nan 0.000 0.438 173 D N -0.307 120.037 120.400 -0.094 0.000 2.317 173 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 173 D C 1.766 178.051 176.300 -0.025 0.000 0.966 173 D CA 1.169 55.136 54.000 -0.055 0.000 0.876 173 D CB 0.450 41.221 40.800 -0.047 0.000 0.927 173 D HN 0.409 nan 8.370 nan 0.000 0.519 174 G N 1.046 109.829 108.800 -0.029 0.000 2.213 174 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.236 174 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.236 174 G C 0.489 175.446 174.900 0.096 0.000 0.991 174 G CA -0.028 45.114 45.100 0.070 0.000 0.629 174 G HN 0.304 nan 8.290 nan 0.000 0.517 175 N N 1.439 120.154 118.700 0.025 0.000 2.895 175 N HA 0.323 5.063 4.740 -0.000 0.000 0.277 175 N C 1.837 177.363 175.510 0.026 0.000 1.185 175 N CA 0.610 53.685 53.050 0.041 0.000 1.106 175 N CB 0.617 39.117 38.487 0.021 0.000 1.422 175 N HN 0.826 nan 8.380 nan 0.000 0.521 176 V N 0.845 120.792 119.914 0.054 0.000 2.871 176 V HA 0.018 4.138 4.120 -0.000 0.000 0.256 176 V C 2.171 178.319 176.094 0.090 0.000 1.082 176 V CA 0.975 63.291 62.300 0.028 0.000 1.105 176 V CB -0.486 31.348 31.823 0.018 0.000 0.713 176 V HN 0.387 nan 8.190 nan 0.000 0.473 177 K N 0.872 121.344 120.400 0.121 0.000 2.026 177 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 177 K C 2.273 178.940 176.600 0.112 0.000 1.048 177 K CA 2.159 58.537 56.287 0.151 0.000 0.929 177 K CB -0.134 32.483 32.500 0.195 0.000 0.713 177 K HN 0.592 nan 8.250 nan 0.000 0.439 178 E N 0.322 120.569 120.200 0.078 0.000 2.153 178 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 178 E C 1.518 178.138 176.600 0.034 0.000 0.988 178 E CA 1.414 57.843 56.400 0.048 0.000 0.811 178 E CB -0.115 29.602 29.700 0.028 0.000 0.746 178 E HN 0.383 nan 8.360 nan 0.000 0.466 179 A N 0.069 122.906 122.820 0.028 0.000 1.968 179 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 179 A C 2.404 180.019 177.584 0.051 0.000 1.169 179 A CA 1.295 53.343 52.037 0.018 0.000 0.638 179 A CB -1.053 17.938 19.000 -0.015 0.000 0.812 179 A HN 0.407 nan 8.150 nan 0.000 0.446 180 G N -0.059 108.789 108.800 0.079 0.000 2.408 180 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 180 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 180 G C 1.651 176.603 174.900 0.086 0.000 1.150 180 G CA 1.035 46.197 45.100 0.103 0.000 0.776 180 G HN 0.546 nan 8.290 nan 0.000 0.542 181 K N -0.028 120.418 120.400 0.076 0.000 2.001 181 K HA -0.033 4.287 4.320 -0.000 0.000 0.214 181 K C 2.514 179.137 176.600 0.038 0.000 1.050 181 K CA 1.279 57.601 56.287 0.058 0.000 0.934 181 K CB -0.416 32.114 32.500 0.049 0.000 0.718 181 K HN 0.273 nan 8.250 nan 0.000 0.443 182 L N 0.879 122.116 121.223 0.024 0.000 2.046 182 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 182 L C 2.431 179.322 176.870 0.034 0.000 1.077 182 L CA 0.982 55.822 54.840 -0.000 0.000 0.747 182 L CB -0.517 41.529 42.059 -0.023 0.000 0.896 182 L HN 0.176 nan 8.230 nan 0.000 0.432 183 L N -0.220 121.040 121.223 0.063 0.000 2.083 183 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 183 L C 1.766 178.687 176.870 0.086 0.000 1.083 183 L CA 1.217 56.112 54.840 0.090 0.000 0.752 183 L CB -0.654 41.459 42.059 0.090 0.000 0.899 183 L HN 0.566 nan 8.230 nan 0.000 0.433 184 G N -0.999 107.844 108.800 0.072 0.000 2.175 184 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.244 184 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.244 184 G C 0.129 175.068 174.900 0.065 0.000 0.982 184 G CA 0.055 45.193 45.100 0.064 0.000 0.641 184 G HN 0.731 nan 8.290 nan 0.000 0.527 185 A N -0.484 122.384 122.820 0.080 0.000 2.612 185 A HA 0.875 5.195 4.320 -0.000 0.000 0.293 185 A C -2.980 174.678 177.584 0.124 0.000 1.075 185 A CA -0.802 51.288 52.037 0.089 0.000 0.680 185 A CB 1.740 20.789 19.000 0.082 0.000 1.279 185 A HN 0.241 nan 8.150 nan 0.000 0.411 186 P HA 0.178 nan 4.420 nan 0.000 0.271 186 P C -0.243 177.214 177.300 0.261 0.000 1.218 186 P CA -0.139 63.084 63.100 0.205 0.000 0.780 186 P CB 0.583 32.411 31.700 0.215 0.000 0.901 187 L N 4.728 126.109 121.223 0.262 0.000 2.499 187 L HA 0.118 4.458 4.340 -0.000 0.000 0.273 187 L C -1.947 175.101 176.870 0.296 0.000 1.195 187 L CA -1.188 53.811 54.840 0.265 0.000 0.882 187 L CB 0.633 42.837 42.059 0.241 0.000 1.133 187 L HN 0.232 nan 8.230 nan 0.000 0.483 188 P HA 0.255 nan 4.420 nan 0.000 0.300 188 P C -1.437 175.860 177.300 -0.005 0.000 1.326 188 P CA -0.561 62.460 63.100 -0.132 0.000 0.844 188 P CB 1.745 33.394 31.700 -0.086 0.000 0.992 189 S N 2.718 118.399 115.700 -0.031 0.000 2.519 189 S HA 0.442 4.912 4.470 -0.000 0.000 0.309 189 S C -0.233 174.374 174.600 0.011 0.000 1.100 189 S CA -0.704 57.569 58.200 0.122 0.000 1.059 189 S CB 1.472 64.916 63.200 0.407 0.000 1.008 189 S HN 0.394 nan 8.310 nan 0.000 0.478 190 R N 2.148 122.662 120.500 0.024 0.000 2.207 190 R HA 0.585 4.925 4.340 -0.000 0.000 0.334 190 R C 0.256 176.565 176.300 0.015 0.000 1.013 190 R CA -0.230 55.858 56.100 -0.021 0.000 0.858 190 R CB 0.295 30.579 30.300 -0.026 0.000 1.094 190 R HN 0.777 nan 8.270 nan 0.000 0.457 194 V N 2.191 122.109 119.914 0.007 0.000 3.130 194 V HA 0.547 4.667 4.120 -0.000 0.000 0.310 194 V C -0.746 175.386 176.094 0.064 0.000 1.158 194 V CA -0.756 61.568 62.300 0.040 0.000 1.029 194 V CB 2.793 34.639 31.823 0.039 0.000 1.057 194 V HN 0.935 nan 8.190 nan 0.000 0.436 195 H N 2.538 121.648 119.070 0.067 0.000 3.118 195 H HA 0.379 4.935 4.556 -0.000 0.000 0.266 195 H C 0.459 175.797 175.328 0.017 0.000 1.465 195 H CA 0.739 56.777 56.048 -0.017 0.000 1.460 195 H CB 0.599 30.264 29.762 -0.163 0.000 1.661 195 H HN 0.812 nan 8.280 nan 0.000 0.516 196 G N 1.745 110.634 108.800 0.148 0.000 2.945 196 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.156 196 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.156 196 G C 0.276 175.238 174.900 0.102 0.000 1.375 196 G CA -0.556 44.608 45.100 0.107 0.000 1.039 196 G HN 0.422 nan 8.290 nan 0.000 0.586 197 N N 0.884 119.637 118.700 0.088 0.000 2.420 197 N HA 0.332 5.072 4.740 -0.000 0.000 0.262 197 N C 0.394 175.960 175.510 0.093 0.000 1.144 197 N CA 0.100 53.198 53.050 0.081 0.000 0.952 197 N CB 1.365 39.896 38.487 0.073 0.000 1.081 197 N HN 0.404 nan 8.380 nan 0.000 0.480 198 A N 4.674 127.551 122.820 0.094 0.000 2.577 198 A HA 0.073 4.393 4.320 -0.000 0.000 0.280 198 A C 1.682 179.320 177.584 0.091 0.000 1.331 198 A CA -0.462 51.639 52.037 0.106 0.000 0.935 198 A CB -0.241 18.833 19.000 0.122 0.000 1.082 198 A HN 0.854 nan 8.150 nan 0.000 0.525 199 R N -0.656 119.893 120.500 0.081 0.000 2.105 199 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 199 R C 1.943 178.293 176.300 0.082 0.000 1.135 199 R CA 1.621 57.765 56.100 0.073 0.000 0.967 199 R CB -0.980 29.361 30.300 0.069 0.000 0.861 199 R HN 0.292 nan 8.270 nan 0.000 0.442 200 G N 1.882 110.739 108.800 0.096 0.000 2.514 200 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 200 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 200 G C 1.501 176.482 174.900 0.135 0.000 1.198 200 G CA 1.030 46.201 45.100 0.119 0.000 0.780 200 G HN 0.298 nan 8.290 nan 0.000 0.565 201 R N -0.237 120.334 120.500 0.117 0.000 2.117 201 R HA -0.082 4.258 4.340 -0.000 0.000 0.243 201 R C 2.781 179.143 176.300 0.103 0.000 1.143 201 R CA 1.681 57.847 56.100 0.109 0.000 0.968 201 R CB -0.872 29.494 30.300 0.109 0.000 0.863 201 R HN 0.332 nan 8.270 nan 0.000 0.444 202 T N 1.352 115.961 114.554 0.093 0.000 2.746 202 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 202 T C 1.682 176.433 174.700 0.084 0.000 1.039 202 T CA 0.925 63.071 62.100 0.076 0.000 1.142 202 T CB -0.065 68.841 68.868 0.062 0.000 0.866 202 T HN 0.025 nan 8.240 nan 0.000 0.444 203 I N 0.679 121.309 120.570 0.099 0.000 3.001 203 I HA 0.140 4.309 4.170 -0.000 0.000 0.268 203 I C 2.109 178.363 176.117 0.227 0.000 1.267 203 I CA 0.324 61.685 61.300 0.103 0.000 1.472 203 I CB -1.500 36.521 38.000 0.035 0.000 1.089 203 I HN 0.507 nan 8.210 nan 0.000 0.468 204 G N -0.080 108.863 108.800 0.238 0.000 2.141 204 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.231 204 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.231 204 G C 0.196 175.256 174.900 0.267 0.000 0.984 204 G CA -0.259 44.983 45.100 0.236 0.000 0.660 204 G HN 0.423 nan 8.290 nan 0.000 0.525 205 Y N 1.186 121.510 120.300 0.039 0.000 2.658 205 Y HA 0.363 4.913 4.550 -0.000 0.000 0.362 205 Y C -1.975 173.957 175.900 0.054 0.000 1.017 205 Y CA -2.127 56.005 58.100 0.053 0.000 1.134 205 Y CB 1.633 40.126 38.460 0.055 0.000 1.144 205 Y HN 0.083 nan 8.280 nan 0.000 0.655 206 P HA 0.027 nan 4.420 nan 0.000 0.265 206 P C -0.122 177.216 177.300 0.063 0.000 1.193 206 P CA 0.429 63.578 63.100 0.081 0.000 0.765 206 P CB 1.614 33.337 31.700 0.037 0.000 0.823 207 T N 1.459 116.043 114.554 0.051 0.000 2.916 207 T HA 0.622 4.972 4.350 -0.000 0.000 0.292 207 T C -0.718 173.965 174.700 -0.029 0.000 1.055 207 T CA -0.367 61.742 62.100 0.015 0.000 1.009 207 T CB 1.596 70.494 68.868 0.051 0.000 1.118 207 T HN 0.416 nan 8.240 nan 0.000 0.497 208 A N 2.398 125.164 122.820 -0.091 0.000 2.288 208 A HA 0.647 4.967 4.320 -0.000 0.000 0.320 208 A C -0.265 177.250 177.584 -0.114 0.000 1.217 208 A CA -0.796 51.162 52.037 -0.133 0.000 0.840 208 A CB -0.019 18.846 19.000 -0.225 0.000 1.179 208 A HN 0.884 nan 8.150 nan 0.000 0.504 209 N N 1.630 120.298 118.700 -0.053 0.000 2.430 209 N HA 0.466 5.206 4.740 -0.000 0.000 0.265 209 N C -0.979 174.474 175.510 -0.095 0.000 1.100 209 N CA 0.004 53.035 53.050 -0.032 0.000 0.961 209 N CB 0.932 39.443 38.487 0.040 0.000 1.075 209 N HN 0.571 nan 8.380 nan 0.000 0.478 210 L N 2.175 123.299 121.223 -0.165 0.000 2.307 210 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 210 L C -0.520 176.327 176.870 -0.037 0.000 1.023 210 L CA -1.187 53.503 54.840 -0.250 0.000 0.810 210 L CB 1.554 43.157 42.059 -0.759 0.000 1.231 210 L HN 0.225 nan 8.230 nan 0.000 0.423 211 V N 4.172 124.084 119.914 -0.003 0.000 2.370 211 V HA 0.190 4.310 4.120 -0.000 0.000 0.279 211 V C 0.175 176.324 176.094 0.092 0.000 1.029 211 V CA -0.654 61.690 62.300 0.074 0.000 0.870 211 V CB 1.670 33.521 31.823 0.047 0.000 0.984 211 V HN 0.449 nan 8.190 nan 0.000 0.451 212 L N 5.685 127.021 121.223 0.189 0.000 2.559 212 L HA 0.086 4.426 4.340 -0.000 0.000 0.274 212 L C 0.830 177.751 176.870 0.084 0.000 1.205 212 L CA 0.893 55.840 54.840 0.178 0.000 0.907 212 L CB 0.177 42.344 42.059 0.181 0.000 1.153 212 L HN 0.616 nan 8.230 nan 0.000 0.490 213 L N 3.635 124.893 121.223 0.058 0.000 2.592 213 L HA 0.245 4.585 4.340 -0.000 0.000 0.227 213 L C -0.073 176.810 176.870 0.021 0.000 1.127 213 L CA 0.067 54.923 54.840 0.028 0.000 0.884 213 L CB -0.226 41.840 42.059 0.011 0.000 1.065 213 L HN 0.664 nan 8.230 nan 0.000 0.457 214 D N -0.668 119.750 120.400 0.029 0.000 2.523 214 D HA 0.264 4.903 4.640 -0.000 0.000 0.236 214 D C -0.245 176.067 176.300 0.019 0.000 1.094 214 D CA -0.639 53.372 54.000 0.019 0.000 0.942 214 D CB 1.354 42.163 40.800 0.015 0.000 1.447 214 D HN -0.083 nan 8.370 nan 0.000 0.479 215 R N 0.695 121.210 120.500 0.025 0.000 3.710 215 R HA 0.248 4.588 4.340 -0.000 0.000 0.201 215 R C -0.049 176.254 176.300 0.004 0.000 1.641 215 R CA -0.079 56.038 56.100 0.030 0.000 1.390 215 R CB -0.338 30.025 30.300 0.104 0.000 1.341 215 R HN 0.342 nan 8.270 nan 0.000 0.728 216 T N -2.668 111.860 114.554 -0.043 0.000 2.907 216 T HA 0.360 4.710 4.350 -0.000 0.000 0.292 216 T C 0.039 174.661 174.700 -0.131 0.000 1.043 216 T CA -0.866 61.192 62.100 -0.069 0.000 1.003 216 T CB 1.012 69.898 68.868 0.031 0.000 1.084 216 T HN 0.122 nan 8.240 nan 0.000 0.483 220 A N 0.893 123.628 122.820 -0.142 0.000 2.609 220 A HA 0.207 4.527 4.320 -0.000 0.000 0.232 220 A C -0.021 177.595 177.584 0.052 0.000 1.041 220 A CA 0.529 52.550 52.037 -0.027 0.000 0.753 220 A CB -0.424 18.584 19.000 0.014 0.000 0.966 220 A HN 0.550 nan 8.150 nan 0.000 0.510 221 D N 0.335 120.753 120.400 0.030 0.000 2.548 221 D HA 0.413 5.053 4.640 -0.000 0.000 0.231 221 D C 0.751 177.103 176.300 0.088 0.000 1.142 221 D CA 2.258 56.296 54.000 0.064 0.000 0.866 221 D CB 0.403 41.217 40.800 0.023 0.000 1.190 221 D HN 1.061 nan 8.370 nan 0.000 0.469 222 G N -0.642 108.226 108.800 0.114 0.000 2.341 222 G HA2 0.330 4.290 3.960 -0.000 0.000 0.293 222 G HA3 0.330 4.290 3.960 -0.000 0.000 0.293 222 G C -1.724 173.145 174.900 -0.051 0.000 1.298 222 G CA -0.839 44.223 45.100 -0.064 0.000 0.868 222 G HN 0.427 nan 8.290 nan 0.000 0.540 223 V N 0.441 120.204 119.914 -0.251 0.000 2.459 223 V HA 0.754 4.874 4.120 -0.000 0.000 0.295 223 V C -0.974 174.952 176.094 -0.280 0.000 1.029 223 V CA -0.502 61.747 62.300 -0.084 0.000 0.874 223 V CB 1.125 32.955 31.823 0.012 0.000 0.985 223 V HN 0.652 nan 8.190 nan 0.000 0.438 224 Y N 2.038 122.420 120.300 0.137 0.000 2.512 224 Y HA 0.605 5.155 4.550 0.000 0.000 0.348 224 Y C 0.007 175.922 175.900 0.026 0.000 0.990 224 Y CA -0.954 57.220 58.100 0.124 0.000 1.033 224 Y CB 2.183 40.840 38.460 0.329 0.000 1.259 224 Y HN 0.483 nan 8.280 nan 0.000 0.461 225 V N 4.807 124.765 119.914 0.074 0.000 2.546 225 V HA 0.834 4.954 4.120 -0.000 0.000 0.284 225 V C -0.764 175.244 176.094 -0.142 0.000 1.050 225 V CA -0.222 62.026 62.300 -0.086 0.000 0.981 225 V CB 0.665 32.346 31.823 -0.237 0.000 0.990 225 V HN 0.715 nan 8.190 nan 0.000 0.474 226 V N 2.905 122.725 119.914 -0.157 0.000 3.181 226 V HA 0.759 4.879 4.120 -0.000 0.000 0.308 226 V C -1.215 174.794 176.094 -0.143 0.000 1.214 226 V CA -0.833 61.341 62.300 -0.209 0.000 1.053 226 V CB 2.274 33.859 31.823 -0.397 0.000 1.069 226 V HN 0.810 nan 8.190 nan 0.000 0.441 227 D N 0.669 121.022 120.400 -0.079 0.000 2.252 227 D HA 0.744 5.384 4.640 -0.000 0.000 0.245 227 D C -0.925 175.390 176.300 0.025 0.000 1.009 227 D CA -0.169 53.826 54.000 -0.009 0.000 0.870 227 D CB 2.307 43.117 40.800 0.016 0.000 1.251 227 D HN 0.566 nan 8.370 nan 0.000 0.460 228 V N 1.396 121.309 119.914 -0.001 0.000 2.555 228 V HA 0.265 4.385 4.120 -0.000 0.000 0.302 228 V C -0.082 176.049 176.094 0.061 0.000 1.038 228 V CA -0.714 61.559 62.300 -0.044 0.000 0.887 228 V CB 2.032 33.749 31.823 -0.177 0.000 0.991 228 V HN 0.435 nan 8.190 nan 0.000 0.434 229 E N 4.850 125.087 120.200 0.061 0.000 2.133 229 E HA 0.607 4.957 4.350 -0.000 0.000 0.274 229 E C -1.483 175.120 176.600 0.005 0.000 0.930 229 E CA -0.495 55.955 56.400 0.082 0.000 0.770 229 E CB 1.268 31.065 29.700 0.161 0.000 1.104 229 E HN 0.622 nan 8.360 nan 0.000 0.403 230 I N 4.217 124.812 120.570 0.043 0.000 2.447 230 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 230 I C -0.181 175.979 176.117 0.072 0.000 1.023 230 I CA -0.788 60.505 61.300 -0.012 0.000 1.083 230 I CB 1.940 39.838 38.000 -0.169 0.000 1.245 230 I HN 0.526 nan 8.210 nan 0.000 0.434 231 Q N 5.380 125.205 119.800 0.040 0.000 2.475 231 Q HA -0.232 4.108 4.340 -0.000 0.000 0.280 231 Q C 0.483 176.513 176.000 0.051 0.000 1.234 231 Q CA 0.717 56.551 55.803 0.052 0.000 0.873 231 Q CB -1.041 27.746 28.738 0.082 0.000 1.256 231 Q HN 0.866 nan 8.270 nan 0.000 0.475 232 R N -2.074 118.448 120.500 0.036 0.000 3.954 232 R HA -0.180 4.160 4.340 -0.000 0.000 0.422 232 R C -0.234 176.065 176.300 -0.002 0.000 1.091 232 R CA 1.276 57.387 56.100 0.019 0.000 1.168 232 R CB -0.628 29.678 30.300 0.011 0.000 1.752 232 R HN 0.342 nan 8.270 nan 0.000 0.547 233 Q N 0.873 120.681 119.800 0.013 0.000 2.316 233 Q HA 0.351 4.691 4.340 -0.000 0.000 0.264 233 Q C -0.632 175.255 176.000 -0.188 0.000 0.987 233 Q CA -0.451 55.291 55.803 -0.101 0.000 0.852 233 Q CB 2.074 30.773 28.738 -0.064 0.000 1.287 233 Q HN 0.039 nan 8.270 nan 0.000 0.448 234 K N 2.407 122.623 120.400 -0.306 0.000 2.172 234 K HA 0.419 4.739 4.320 -0.000 0.000 0.276 234 K C -1.113 175.217 176.600 -0.450 0.000 1.013 234 K CA -0.201 55.946 56.287 -0.233 0.000 0.913 234 K CB 0.867 33.275 32.500 -0.153 0.000 1.055 234 K HN 0.427 nan 8.250 nan 0.000 0.461 235 Y N 0.773 121.026 120.300 -0.078 0.000 2.477 235 Y HA 0.314 4.864 4.550 -0.000 0.000 0.347 235 Y C 0.062 175.920 175.900 -0.070 0.000 0.981 235 Y CA -1.300 56.760 58.100 -0.066 0.000 1.033 235 Y CB 1.451 39.833 38.460 -0.130 0.000 1.245 235 Y HN 0.422 nan 8.280 nan 0.000 0.455 236 R N 2.051 122.638 120.500 0.146 0.000 2.537 236 R HA 0.663 5.003 4.340 -0.000 0.000 0.280 236 R C -0.991 175.262 176.300 -0.079 0.000 1.058 236 R CA 0.251 56.415 56.100 0.107 0.000 1.057 236 R CB -0.037 30.416 30.300 0.255 0.000 0.973 236 R HN 0.852 nan 8.270 nan 0.000 0.438 240 S N 0.451 116.337 115.700 0.310 0.000 2.473 240 S HA 0.709 5.179 4.470 -0.000 0.000 0.307 240 S C -0.534 174.260 174.600 0.323 0.000 1.094 240 S CA -0.577 57.799 58.200 0.292 0.000 1.070 240 S CB 1.593 64.912 63.200 0.198 0.000 1.019 240 S HN 1.022 nan 8.310 nan 0.000 0.480 241 V N 2.288 122.371 119.914 0.282 0.000 2.487 241 V HA 0.861 4.980 4.120 -0.000 0.000 0.298 241 V C 0.376 176.536 176.094 0.109 0.000 1.028 241 V CA -0.460 61.940 62.300 0.167 0.000 0.860 241 V CB 1.642 33.515 31.823 0.083 0.000 0.991 241 V HN 0.983 nan 8.190 nan 0.000 0.427 242 G N 3.701 112.547 108.800 0.077 0.000 2.682 242 G HA2 0.748 4.708 3.960 -0.000 0.000 0.300 242 G HA3 0.748 4.708 3.960 -0.000 0.000 0.300 242 G C -1.185 173.735 174.900 0.034 0.000 1.391 242 G CA -0.923 44.209 45.100 0.053 0.000 0.990 242 G HN 0.781 nan 8.290 nan 0.000 0.501 243 K N 0.667 121.078 120.400 0.019 0.000 2.616 243 K HA 0.491 4.811 4.320 -0.000 0.000 0.241 243 K C -1.150 175.458 176.600 0.013 0.000 0.961 243 K CA -0.985 55.309 56.287 0.013 0.000 0.942 243 K CB 1.438 33.938 32.500 -0.001 0.000 1.153 243 K HN 0.208 nan 8.250 nan 0.000 0.452 244 N N 2.016 120.727 118.700 0.019 0.000 2.469 244 N HA 0.164 4.904 4.740 -0.000 0.000 0.253 244 N C -0.349 175.171 175.510 0.016 0.000 0.970 244 N CA -0.852 52.208 53.050 0.017 0.000 0.940 244 N CB 1.614 40.115 38.487 0.023 0.000 1.128 244 N HN 0.543 nan 8.380 nan 0.000 0.503 245 V N 0.348 120.269 119.914 0.011 0.000 2.694 245 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 245 V C 0.747 176.855 176.094 0.023 0.000 1.054 245 V CA -0.314 61.991 62.300 0.008 0.000 1.161 245 V CB -0.033 31.791 31.823 0.002 0.000 0.916 245 V HN 0.781 nan 8.190 nan 0.000 0.490 246 T N 1.032 115.600 114.554 0.025 0.000 2.804 246 T HA 0.539 4.889 4.350 -0.000 0.000 0.290 246 T C 0.265 175.009 174.700 0.074 0.000 1.099 246 T CA -0.043 62.094 62.100 0.061 0.000 1.011 246 T CB 1.412 70.319 68.868 0.065 0.000 1.291 246 T HN 0.565 nan 8.240 nan 0.000 0.523 247 F N 1.660 121.613 119.950 0.005 0.000 2.069 247 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 247 F C 1.645 177.446 175.800 0.002 0.000 1.113 247 F CA 2.225 60.227 58.000 0.003 0.000 1.214 247 F CB -0.741 38.260 39.000 0.003 0.000 0.978 247 F HN 0.722 nan 8.300 nan 0.000 0.474 248 D N 0.014 120.455 120.400 0.069 0.000 2.263 248 D HA 0.231 4.870 4.640 -0.000 0.000 0.208 248 D C 1.188 177.423 176.300 -0.109 0.000 0.971 248 D CA 1.284 55.275 54.000 -0.015 0.000 0.867 248 D CB -0.165 40.694 40.800 0.099 0.000 0.929 248 D HN 0.539 nan 8.370 nan 0.000 0.492 249 G N -0.386 108.360 108.800 -0.090 0.000 2.350 249 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.276 249 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.276 249 G C -1.663 173.215 174.900 -0.038 0.000 1.313 249 G CA -1.041 44.008 45.100 -0.084 0.000 0.903 249 G HN 0.047 nan 8.290 nan 0.000 0.490 250 E N 0.777 120.959 120.200 -0.030 0.000 2.259 250 E HA 0.434 4.784 4.350 -0.000 0.000 0.281 250 E C 0.230 176.832 176.600 0.004 0.000 1.037 250 E CA -0.222 56.171 56.400 -0.011 0.000 0.854 250 E CB 0.545 30.238 29.700 -0.010 0.000 1.051 250 E HN 0.523 nan 8.360 nan 0.000 0.409 251 E N 3.079 123.288 120.200 0.015 0.000 2.109 251 E HA 0.496 4.846 4.350 -0.000 0.000 0.278 251 E C -1.352 175.268 176.600 0.033 0.000 0.954 251 E CA -0.964 55.452 56.400 0.027 0.000 0.779 251 E CB 1.473 31.193 29.700 0.034 0.000 1.093 251 E HN 0.359 nan 8.360 nan 0.000 0.401 252 A N 5.237 128.081 122.820 0.040 0.000 2.276 252 A HA 0.465 4.785 4.320 -0.000 0.000 0.316 252 A C -0.447 177.189 177.584 0.086 0.000 1.229 252 A CA -0.972 51.094 52.037 0.049 0.000 0.851 252 A CB 0.648 19.669 19.000 0.035 0.000 1.165 252 A HN 0.612 nan 8.150 nan 0.000 0.513 253 R N 2.160 122.718 120.500 0.097 0.000 2.338 253 R HA 0.382 4.721 4.340 -0.000 0.000 0.317 253 R C -1.595 174.841 176.300 0.227 0.000 0.968 253 R CA -0.134 56.053 56.100 0.144 0.000 0.849 253 R CB 1.363 31.733 30.300 0.116 0.000 1.128 253 R HN 0.766 nan 8.270 nan 0.000 0.448 254 F N 2.097 122.089 119.950 0.069 0.000 2.496 254 F HA 0.348 4.875 4.527 -0.000 0.000 0.341 254 F C -0.442 175.393 175.800 0.058 0.000 1.134 254 F CA -0.648 57.403 58.000 0.085 0.000 0.968 254 F CB 1.718 40.763 39.000 0.076 0.000 1.205 254 F HN 0.409 nan 8.300 nan 0.000 0.436 255 E N 4.436 124.883 120.200 0.412 0.000 2.248 255 E HA 0.506 4.856 4.350 -0.000 0.000 0.267 255 E C -1.580 175.063 176.600 0.071 0.000 0.877 255 E CA -0.851 55.634 56.400 0.141 0.000 0.759 255 E CB 3.141 32.926 29.700 0.142 0.000 1.182 255 E HN 0.371 nan 8.360 nan 0.000 0.418 256 V N 4.127 123.989 119.914 -0.086 0.000 2.531 256 V HA 0.298 4.418 4.120 -0.000 0.000 0.301 256 V C -0.749 175.255 176.094 -0.150 0.000 1.034 256 V CA -0.728 61.482 62.300 -0.150 0.000 0.865 256 V CB 1.902 33.547 31.823 -0.295 0.000 0.995 256 V HN 0.617 nan 8.190 nan 0.000 0.424 257 N N 5.789 124.387 118.700 -0.171 0.000 2.444 257 N HA 0.487 5.227 4.740 -0.000 0.000 0.262 257 N C -0.989 174.264 175.510 -0.428 0.000 0.974 257 N CA -0.314 52.625 53.050 -0.186 0.000 0.933 257 N CB 1.325 39.774 38.487 -0.064 0.000 1.137 257 N HN 0.554 nan 8.380 nan 0.000 0.498 258 I N 4.512 124.895 120.570 -0.312 0.000 2.312 258 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 258 I C 0.078 176.110 176.117 -0.143 0.000 1.008 258 I CA -0.657 60.428 61.300 -0.358 0.000 1.226 258 I CB 0.560 38.336 38.000 -0.373 0.000 1.371 258 I HN 0.255 nan 8.210 nan 0.000 0.468 259 F N 4.692 124.663 119.950 0.035 0.000 2.443 259 F HA 0.101 4.628 4.527 -0.000 0.000 0.353 259 F C 0.863 176.733 175.800 0.116 0.000 1.101 259 F CA -0.373 57.666 58.000 0.065 0.000 1.226 259 F CB 0.427 39.469 39.000 0.071 0.000 1.140 259 F HN 0.586 nan 8.300 nan 0.000 0.557 260 D N 1.737 122.312 120.400 0.292 0.000 2.772 260 D HA -0.279 4.361 4.640 -0.000 0.000 0.233 260 D C -0.837 175.597 176.300 0.223 0.000 1.143 260 D CA 0.860 54.986 54.000 0.211 0.000 0.700 260 D CB -1.531 39.404 40.800 0.226 0.000 1.076 260 D HN 0.250 nan 8.370 nan 0.000 0.430 261 F N 0.896 120.817 119.950 -0.048 0.000 2.518 261 F HA 0.393 4.920 4.527 -0.000 0.000 0.323 261 F C 0.460 176.178 175.800 -0.137 0.000 1.129 261 F CA -0.839 57.054 58.000 -0.178 0.000 0.920 261 F CB 1.136 39.891 39.000 -0.408 0.000 1.160 261 F HN -0.291 nan 8.300 nan 0.000 0.440 262 N N 3.974 122.298 118.700 -0.626 0.000 2.291 262 N HA 0.075 4.815 4.740 -0.000 0.000 0.244 262 N C -0.767 174.452 175.510 -0.485 0.000 1.216 262 N CA 0.035 52.836 53.050 -0.415 0.000 0.879 262 N CB 0.595 38.942 38.487 -0.232 0.000 1.167 262 N HN 0.582 nan 8.380 nan 0.000 0.515 263 Q N 0.316 119.617 119.800 -0.832 0.000 2.248 263 Q HA 0.305 4.645 4.340 -0.000 0.000 0.263 263 Q C -0.674 175.181 176.000 -0.242 0.000 1.007 263 Q CA -0.404 55.109 55.803 -0.483 0.000 0.877 263 Q CB 1.349 29.784 28.738 -0.506 0.000 1.315 263 Q HN -0.020 nan 8.270 nan 0.000 0.454 264 D N 1.694 122.000 120.400 -0.156 0.000 2.317 264 D HA 0.228 4.867 4.640 -0.000 0.000 0.252 264 D C 0.596 176.790 176.300 -0.176 0.000 1.174 264 D CA -0.044 53.846 54.000 -0.185 0.000 0.866 264 D CB 0.563 41.349 40.800 -0.023 0.000 1.127 264 D HN 0.459 nan 8.370 nan 0.000 0.467 265 I N -0.646 119.725 120.570 -0.332 0.000 3.707 265 I HA 0.211 4.381 4.170 -0.000 0.000 0.330 265 I C -0.412 175.555 176.117 -0.251 0.000 1.572 265 I CA -0.768 60.408 61.300 -0.207 0.000 1.104 265 I CB -0.252 37.671 38.000 -0.128 0.000 1.240 265 I HN 0.008 nan 8.210 nan 0.000 0.475 266 Y N 2.590 122.827 120.300 -0.105 0.000 2.620 266 Y HA 0.434 4.984 4.550 -0.000 0.000 0.330 266 Y C 1.672 177.515 175.900 -0.094 0.000 1.186 266 Y CA 1.147 59.142 58.100 -0.174 0.000 1.467 266 Y CB 0.435 38.707 38.460 -0.312 0.000 1.262 266 Y HN 0.461 nan 8.280 nan 0.000 0.550 267 G N 1.749 110.577 108.800 0.047 0.000 2.258 267 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.233 267 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.233 267 G C 0.139 175.034 174.900 -0.008 0.000 1.006 267 G CA -0.015 45.101 45.100 0.027 0.000 0.620 267 G HN 0.554 nan 8.290 nan 0.000 0.511 268 E N 1.626 121.805 120.200 -0.035 0.000 2.373 268 E HA 0.572 4.922 4.350 -0.000 0.000 0.267 268 E C 0.493 177.051 176.600 -0.070 0.000 1.032 268 E CA 0.360 56.731 56.400 -0.049 0.000 0.889 268 E CB 0.531 30.192 29.700 -0.065 0.000 0.984 268 E HN 0.184 nan 8.360 nan 0.000 0.425 269 T N 2.735 117.253 114.554 -0.060 0.000 2.889 269 T HA 0.454 4.804 4.350 -0.000 0.000 0.291 269 T C -0.348 174.292 174.700 -0.101 0.000 0.995 269 T CA -0.414 61.642 62.100 -0.073 0.000 1.092 269 T CB 0.735 69.574 68.868 -0.049 0.000 0.954 269 T HN 0.394 nan 8.240 nan 0.000 0.506 273 Y N 2.301 122.361 120.300 -0.400 0.000 2.328 273 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 273 Y C -0.395 175.308 175.900 -0.329 0.000 0.966 273 Y CA -0.505 57.448 58.100 -0.245 0.000 1.136 273 Y CB 1.551 39.944 38.460 -0.112 0.000 1.170 273 Y HN 0.655 nan 8.280 nan 0.000 0.470 274 W N 5.159 126.478 121.300 0.031 0.000 2.335 274 W HA 0.453 5.113 4.660 -0.000 0.000 0.306 274 W C 0.225 176.706 176.519 -0.064 0.000 1.216 274 W CA -0.529 56.780 57.345 -0.059 0.000 1.237 274 W CB 0.538 29.910 29.460 -0.147 0.000 1.243 274 W HN 0.563 nan 8.180 nan 0.000 0.493 275 L N 1.118 122.334 121.223 -0.012 0.000 2.262 275 L HA 0.296 4.636 4.340 -0.000 0.000 0.197 275 L C 0.378 177.104 176.870 -0.240 0.000 1.073 275 L CA 0.642 55.329 54.840 -0.255 0.000 0.800 275 L CB -0.085 41.486 42.059 -0.813 0.000 0.987 275 L HN 0.259 nan 8.230 nan 0.000 0.470 276 D N -1.313 118.935 120.400 -0.253 0.000 2.622 276 D HA 0.253 4.893 4.640 -0.000 0.000 0.255 276 D C -1.373 174.994 176.300 0.111 0.000 1.246 276 D CA -0.604 53.363 54.000 -0.055 0.000 0.795 276 D CB 2.209 42.929 40.800 -0.134 0.000 1.369 276 D HN -0.194 nan 8.370 nan 0.000 0.425 277 R N 2.392 122.961 120.500 0.116 0.000 2.229 277 R HA 0.417 4.757 4.340 -0.000 0.000 0.332 277 R C 0.920 177.154 176.300 -0.109 0.000 0.989 277 R CA -0.339 55.711 56.100 -0.084 0.000 0.842 277 R CB 0.499 30.724 30.300 -0.126 0.000 1.119 277 R HN 0.468 nan 8.270 nan 0.000 0.456 278 I N 3.816 124.301 120.570 -0.141 0.000 2.202 278 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 278 I C 0.818 176.897 176.117 -0.063 0.000 1.091 278 I CA 1.148 62.418 61.300 -0.051 0.000 1.368 278 I CB -0.088 37.908 38.000 -0.005 0.000 1.058 278 I HN 0.625 nan 8.210 nan 0.000 0.410 279 R N -1.098 119.319 120.500 -0.138 0.000 2.780 279 R HA 0.293 4.633 4.340 -0.000 0.000 0.280 279 R C -1.647 174.577 176.300 -0.126 0.000 1.016 279 R CA -0.906 55.139 56.100 -0.091 0.000 0.854 279 R CB 0.592 30.878 30.300 -0.023 0.000 1.293 279 R HN -0.293 nan 8.270 nan 0.000 0.483 283 K N 0.946 121.078 120.400 -0.448 0.000 2.426 283 K HA 0.724 5.044 4.320 -0.000 0.000 0.254 283 K C -1.895 174.455 176.600 -0.418 0.000 0.936 283 K CA -0.525 55.553 56.287 -0.350 0.000 0.801 283 K CB 0.545 32.955 32.500 -0.150 0.000 1.139 283 K HN 0.323 nan 8.250 nan 0.000 0.424 284 F N 2.925 122.878 119.950 0.004 0.000 2.415 284 F HA 0.273 4.800 4.527 -0.000 0.000 0.348 284 F C 0.761 176.560 175.800 -0.001 0.000 1.119 284 F CA -0.702 57.297 58.000 -0.001 0.000 1.069 284 F CB 1.674 40.669 39.000 -0.007 0.000 1.124 284 F HN 0.612 nan 8.300 nan 0.000 0.472 285 D N 0.372 120.891 120.400 0.198 0.000 2.348 285 D HA 0.003 4.643 4.640 -0.000 0.000 0.211 285 D C 0.569 176.923 176.300 0.090 0.000 0.998 285 D CA 0.650 54.715 54.000 0.108 0.000 0.873 285 D CB 0.381 41.225 40.800 0.072 0.000 0.925 285 D HN 0.358 nan 8.370 nan 0.000 0.524 286 S N -1.098 114.663 115.700 0.101 0.000 2.541 286 S HA 0.276 4.746 4.470 -0.000 0.000 0.271 286 S C 0.759 175.345 174.600 -0.023 0.000 1.133 286 S CA -0.763 57.457 58.200 0.033 0.000 0.876 286 S CB 1.769 64.981 63.200 0.019 0.000 1.105 286 S HN -0.216 nan 8.310 nan 0.000 0.470 287 V N 2.232 122.121 119.914 -0.043 0.000 2.407 287 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 287 V C 2.065 178.072 176.094 -0.146 0.000 1.055 287 V CA 2.328 64.570 62.300 -0.096 0.000 1.049 287 V CB -0.895 30.888 31.823 -0.068 0.000 0.662 287 V HN 0.887 nan 8.190 nan 0.000 0.455 288 D N -0.105 120.234 120.400 -0.101 0.000 2.087 288 D HA -0.203 4.437 4.640 -0.000 0.000 0.192 288 D C 2.311 178.515 176.300 -0.160 0.000 0.993 288 D CA 1.486 55.422 54.000 -0.107 0.000 0.828 288 D CB -0.409 40.357 40.800 -0.057 0.000 0.968 288 D HN 0.517 nan 8.370 nan 0.000 0.448 289 Q N -0.176 119.540 119.800 -0.140 0.000 2.045 289 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 289 Q C 2.277 177.918 176.000 -0.597 0.000 0.991 289 Q CA 1.033 56.723 55.803 -0.188 0.000 0.851 289 Q CB -0.302 28.452 28.738 0.026 0.000 0.911 289 Q HN 0.196 nan 8.270 nan 0.000 0.418 290 L N 0.244 120.972 121.223 -0.824 0.000 2.017 290 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 290 L C 2.117 178.561 176.870 -0.710 0.000 1.073 290 L CA 1.544 55.614 54.840 -1.283 0.000 0.745 290 L CB -0.542 41.138 42.059 -0.631 0.000 0.894 290 L HN 0.012 nan 8.230 nan 0.000 0.432 291 V N -0.001 119.635 119.914 -0.464 0.000 2.358 291 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 291 V C 2.300 178.245 176.094 -0.248 0.000 1.047 291 V CA 1.847 63.919 62.300 -0.380 0.000 1.035 291 V CB -0.814 30.805 31.823 -0.339 0.000 0.658 291 V HN 0.448 nan 8.190 nan 0.000 0.452 292 D N -0.417 119.856 120.400 -0.211 0.000 2.123 292 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 292 D C 2.187 178.428 176.300 -0.098 0.000 0.992 292 D CA 1.472 55.401 54.000 -0.118 0.000 0.833 292 D CB -0.194 40.553 40.800 -0.087 0.000 0.954 292 D HN 0.420 nan 8.370 nan 0.000 0.455 293 Q N -0.089 119.610 119.800 -0.168 0.000 2.119 293 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 293 Q C 1.839 177.826 176.000 -0.022 0.000 0.972 293 Q CA 0.748 56.511 55.803 -0.068 0.000 0.847 293 Q CB -0.236 28.482 28.738 -0.034 0.000 0.903 293 Q HN 0.129 nan 8.270 nan 0.000 0.433 294 L N 0.212 121.385 121.223 -0.082 0.000 2.156 294 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 294 L C 1.903 178.818 176.870 0.076 0.000 1.095 294 L CA 1.660 56.512 54.840 0.021 0.000 0.770 294 L CB -0.500 41.544 42.059 -0.025 0.000 0.914 294 L HN 0.152 nan 8.230 nan 0.000 0.439 295 K N -0.815 119.607 120.400 0.036 0.000 2.025 295 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 295 K C 2.151 178.770 176.600 0.032 0.000 1.049 295 K CA 1.265 57.580 56.287 0.046 0.000 0.933 295 K CB -0.302 32.215 32.500 0.028 0.000 0.714 295 K HN 0.273 nan 8.250 nan 0.000 0.438 296 A N 1.868 124.706 122.820 0.031 0.000 1.933 296 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 296 A C 1.498 179.121 177.584 0.064 0.000 1.175 296 A CA 1.930 53.991 52.037 0.040 0.000 0.628 296 A CB -0.376 18.647 19.000 0.039 0.000 0.814 296 A HN 0.178 nan 8.150 nan 0.000 0.444 297 D N -0.786 119.665 120.400 0.086 0.000 2.149 297 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 297 D C 1.880 178.272 176.300 0.154 0.000 0.972 297 D CA 1.229 55.303 54.000 0.124 0.000 0.835 297 D CB -0.313 40.574 40.800 0.146 0.000 0.966 297 D HN 0.707 nan 8.370 nan 0.000 0.476 298 E N 0.756 121.027 120.200 0.117 0.000 2.106 298 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 298 E C 1.865 178.417 176.600 -0.081 0.000 0.984 298 E CA 0.720 57.115 56.400 -0.007 0.000 0.806 298 E CB 0.160 29.759 29.700 -0.169 0.000 0.750 298 E HN 0.284 nan 8.360 nan 0.000 0.458 299 E N 0.020 120.207 120.200 -0.021 0.000 2.051 299 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 299 E C 2.164 178.799 176.600 0.058 0.000 0.991 299 E CA 1.322 57.720 56.400 -0.004 0.000 0.799 299 E CB 0.112 29.816 29.700 0.006 0.000 0.748 299 E HN 0.130 nan 8.360 nan 0.000 0.449 300 V N 0.985 120.955 119.914 0.094 0.000 2.282 300 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 300 V C 2.409 178.632 176.094 0.216 0.000 1.057 300 V CA 2.351 64.740 62.300 0.148 0.000 1.032 300 V CB -0.831 31.078 31.823 0.143 0.000 0.645 300 V HN 0.411 nan 8.190 nan 0.000 0.447 301 T N -0.840 113.847 114.554 0.221 0.000 2.770 301 T HA -0.141 4.209 4.350 -0.000 0.000 0.263 301 T C 2.063 176.952 174.700 0.314 0.000 1.039 301 T CA 1.247 63.532 62.100 0.309 0.000 1.142 301 T CB -0.231 68.938 68.868 0.501 0.000 0.868 301 T HN 0.384 nan 8.240 nan 0.000 0.435 302 R N 1.160 121.767 120.500 0.178 0.000 2.120 302 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 302 R C 1.612 177.998 176.300 0.143 0.000 1.123 302 R CA 1.103 57.273 56.100 0.118 0.000 0.975 302 R CB -0.126 30.147 30.300 -0.045 0.000 0.866 302 R HN 0.267 nan 8.270 nan 0.000 0.446 303 N N -0.841 117.945 118.700 0.144 0.000 2.336 303 N HA -0.058 4.682 4.740 -0.000 0.000 0.189 303 N C -0.407 175.194 175.510 0.152 0.000 1.113 303 N CA 0.117 53.236 53.050 0.115 0.000 0.858 303 N CB 0.072 38.604 38.487 0.075 0.000 0.970 303 N HN 0.175 nan 8.380 nan 0.000 0.471 304 W N 2.461 123.799 121.300 0.063 0.000 2.216 304 W HA 0.267 4.927 4.660 -0.000 0.000 0.326 304 W C 0.494 177.046 176.519 0.055 0.000 1.319 304 W CA -0.017 57.367 57.345 0.065 0.000 1.213 304 W CB 0.557 30.070 29.460 0.088 0.000 1.171 304 W HN -0.056 nan 8.180 nan 0.000 0.557 305 S N 0.000 115.153 115.700 -0.911 0.000 2.498 305 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 305 S CA 0.000 57.514 58.200 -1.143 0.000 1.107 305 S CB 0.000 62.938 63.200 -0.437 0.000 0.593 305 S HN 0.000 nan 8.310 nan 0.000 0.517