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 1r0s_1_B DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYAL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.132 176.117 0.025 0.000 1.063 1 I CA 0.000 61.311 61.300 0.019 0.000 1.566 1 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 2 V N 2.462 122.389 119.914 0.022 0.000 2.432 2 V HA 0.380 4.500 4.120 0.000 0.000 0.271 2 V C -2.101 174.024 176.094 0.051 0.000 1.046 2 V CA -1.239 61.082 62.300 0.035 0.000 0.945 2 V CB 0.550 32.391 31.823 0.030 0.000 0.992 2 V HN 0.585 nan 8.190 nan 0.000 0.471 3 P HA 0.213 nan 4.420 nan 0.000 0.275 3 P C 0.033 177.413 177.300 0.134 0.000 1.228 3 P CA -0.232 62.943 63.100 0.126 0.000 0.786 3 P CB 0.291 32.094 31.700 0.171 0.000 0.927 4 T N 3.118 117.773 114.554 0.169 0.000 2.916 4 T HA 0.105 4.455 4.350 0.000 0.000 0.303 4 T C 0.644 175.437 174.700 0.154 0.000 1.025 4 T CA -0.072 62.117 62.100 0.147 0.000 1.142 4 T CB -0.011 68.959 68.868 0.169 0.000 0.947 4 T HN 0.239 nan 8.240 nan 0.000 0.544 5 R N 2.123 122.688 120.500 0.109 0.000 2.539 5 R HA 0.126 4.466 4.340 0.000 0.000 0.275 5 R C 0.534 176.891 176.300 0.095 0.000 1.077 5 R CA -0.274 55.887 56.100 0.102 0.000 1.097 5 R CB 0.236 30.576 30.300 0.066 0.000 1.018 5 R HN 0.750 nan 8.270 nan 0.000 0.483 6 E N 1.202 121.462 120.200 0.099 0.000 2.269 6 E HA -0.253 4.097 4.350 0.000 0.000 0.223 6 E C 0.715 177.332 176.600 0.029 0.000 1.244 6 E CA 0.002 56.435 56.400 0.055 0.000 0.713 6 E CB -0.678 29.033 29.700 0.018 0.000 1.178 6 E HN 0.452 nan 8.360 nan 0.000 0.370 7 L N 0.838 122.115 121.223 0.091 0.000 2.010 7 L HA -0.279 4.061 4.340 0.000 0.000 0.219 7 L C 2.291 179.109 176.870 -0.086 0.000 1.077 7 L CA 2.820 57.708 54.840 0.079 0.000 0.773 7 L CB -0.295 41.878 42.059 0.190 0.000 0.892 7 L HN 0.415 nan 8.230 nan 0.000 0.436 8 E N -1.100 118.871 120.200 -0.382 0.000 2.077 8 E HA -0.245 4.105 4.350 0.000 0.000 0.193 8 E C 1.925 178.251 176.600 -0.456 0.000 0.989 8 E CA 1.289 57.119 56.400 -0.950 0.000 0.800 8 E CB -0.057 28.832 29.700 -1.352 0.000 0.746 8 E HN 0.586 nan 8.360 nan 0.000 0.452 9 N N 0.257 118.804 118.700 -0.255 0.000 2.069 9 N HA -0.154 4.586 4.740 0.000 0.000 0.191 9 N C 1.954 177.428 175.510 -0.059 0.000 1.031 9 N CA 1.336 54.304 53.050 -0.137 0.000 0.852 9 N CB -0.444 37.993 38.487 -0.083 0.000 1.018 9 N HN 0.074 nan 8.380 nan 0.000 0.423 10 V N 1.209 121.107 119.914 -0.027 0.000 2.261 10 V HA -0.213 3.907 4.120 0.000 0.000 0.246 10 V C 2.051 178.165 176.094 0.034 0.000 1.047 10 V CA 1.412 63.717 62.300 0.008 0.000 1.015 10 V CB -0.761 31.073 31.823 0.019 0.000 0.642 10 V HN 0.139 nan 8.190 nan 0.000 0.446 11 F N 0.501 120.375 119.950 -0.128 0.000 2.043 11 F HA -0.230 4.296 4.527 -0.002 0.000 0.297 11 F C 2.117 177.874 175.800 -0.072 0.000 1.121 11 F CA 1.905 59.832 58.000 -0.121 0.000 1.199 11 F CB -0.373 38.557 39.000 -0.117 0.000 0.968 11 F HN -0.000 nan 8.300 nan 0.000 0.478 12 L N -0.309 121.053 121.223 0.232 0.000 2.093 12 L HA -0.127 4.213 4.340 0.000 0.000 0.208 12 L C 2.770 179.667 176.870 0.044 0.000 1.085 12 L CA 1.267 56.187 54.840 0.133 0.000 0.755 12 L CB -1.514 40.545 42.059 -0.000 0.000 0.904 12 L HN 0.380 nan 8.230 nan 0.000 0.435 13 G N -0.449 108.366 108.800 0.025 0.000 2.418 13 G HA2 -0.231 3.730 3.960 0.000 0.000 0.217 13 G HA3 -0.231 3.730 3.960 0.000 0.000 0.217 13 G C 1.775 176.717 174.900 0.070 0.000 1.158 13 G CA 0.363 45.483 45.100 0.032 0.000 0.771 13 G HN 0.246 nan 8.290 nan 0.000 0.545 14 R N -0.860 119.685 120.500 0.074 0.000 2.090 14 R HA -0.009 4.331 4.340 0.000 0.000 0.228 14 R C 2.611 179.030 176.300 0.199 0.000 1.110 14 R CA 1.023 57.241 56.100 0.196 0.000 0.973 14 R CB -0.700 29.680 30.300 0.132 0.000 0.869 14 R HN 0.422 nan 8.270 nan 0.000 0.440 15 c N 1.016 119.628 118.600 0.020 0.000 2.432 15 c HA -0.109 4.461 4.570 0.000 0.000 0.277 15 c C 2.569 176.699 174.090 0.065 0.000 1.249 15 c CA 1.081 57.391 56.329 -0.031 0.000 1.725 15 c CB -0.481 41.961 42.510 -0.114 0.000 2.028 15 c HN 0.298 nan 8.230 nan 0.000 0.477 16 K N 1.142 121.582 120.400 0.067 0.000 2.057 16 K HA -0.122 4.198 4.320 0.000 0.000 0.206 16 K C 1.760 178.404 176.600 0.073 0.000 1.050 16 K CA 2.352 58.678 56.287 0.065 0.000 0.935 16 K CB -0.826 31.701 32.500 0.046 0.000 0.715 16 K HN 0.573 nan 8.250 nan 0.000 0.439 17 D N -0.913 119.542 120.400 0.091 0.000 2.117 17 D HA -0.206 4.434 4.640 0.000 0.000 0.197 17 D C 1.836 178.157 176.300 0.035 0.000 0.987 17 D CA 1.116 55.160 54.000 0.073 0.000 0.829 17 D CB -0.288 40.588 40.800 0.128 0.000 0.961 17 D HN 0.304 nan 8.370 nan 0.000 0.460 18 Y N 1.493 121.748 120.300 -0.075 0.000 2.133 18 Y HA -0.101 4.448 4.550 -0.002 0.000 0.287 18 Y C 2.312 178.155 175.900 -0.095 0.000 1.134 18 Y CA 2.262 60.244 58.100 -0.196 0.000 1.133 18 Y CB -0.591 37.704 38.460 -0.275 0.000 0.987 18 Y HN 0.024 nan 8.280 nan 0.000 0.502 19 E N -0.167 120.175 120.200 0.237 0.000 2.065 19 E HA -0.249 4.101 4.350 0.000 0.000 0.201 19 E C 1.915 178.551 176.600 0.059 0.000 1.016 19 E CA 2.198 58.689 56.400 0.152 0.000 0.818 19 E CB -0.234 29.522 29.700 0.094 0.000 0.749 19 E HN 0.484 nan 8.360 nan 0.000 0.453 20 I N 0.047 120.632 120.570 0.024 0.000 2.703 20 I HA -0.089 4.081 4.170 0.000 0.000 0.259 20 I C 2.385 178.476 176.117 -0.044 0.000 1.151 20 I CA 1.594 62.891 61.300 -0.006 0.000 1.470 20 I CB -0.748 37.252 38.000 0.001 0.000 1.112 20 I HN 0.282 nan 8.210 nan 0.000 0.437 21 T N -2.164 112.340 114.554 -0.083 0.000 3.058 21 T HA 0.262 4.612 4.350 0.000 0.000 0.278 21 T C 0.693 175.263 174.700 -0.217 0.000 0.974 21 T CA -0.401 61.627 62.100 -0.121 0.000 0.893 21 T CB 0.567 69.379 68.868 -0.094 0.000 1.138 21 T HN -0.071 nan 8.240 nan 0.000 0.529 22 R N 0.864 121.161 120.500 -0.339 0.000 2.514 22 R HA 0.432 4.772 4.340 0.000 0.000 0.301 22 R C -0.500 175.503 176.300 -0.495 0.000 0.962 22 R CA -0.887 54.873 56.100 -0.566 0.000 0.882 22 R CB 0.254 30.043 30.300 -0.853 0.000 1.143 22 R HN 0.363 nan 8.270 nan 0.000 0.452 23 Y N 0.058 120.129 120.300 -0.382 0.000 3.978 23 Y HA -0.303 4.247 4.550 -0.000 0.000 0.219 23 Y C 1.433 177.226 175.900 -0.178 0.000 1.153 23 Y CA 0.307 58.252 58.100 -0.259 0.000 1.718 23 Y CB -2.133 36.157 38.460 -0.283 0.000 1.541 23 Y HN 0.553 nan 8.280 nan 0.000 0.640 24 L N -0.228 120.947 121.223 -0.080 0.000 2.129 24 L HA -0.243 4.097 4.340 0.000 0.000 0.212 24 L C 1.651 178.514 176.870 -0.012 0.000 1.087 24 L CA 1.818 56.634 54.840 -0.041 0.000 0.757 24 L CB -0.249 41.774 42.059 -0.060 0.000 0.896 24 L HN 0.282 nan 8.230 nan 0.000 0.434 25 D N -0.924 119.467 120.400 -0.016 0.000 2.340 25 D HA 0.160 4.800 4.640 0.000 0.000 0.217 25 D C 1.649 177.958 176.300 0.014 0.000 1.081 25 D CA 0.545 54.541 54.000 -0.007 0.000 0.842 25 D CB 0.672 41.459 40.800 -0.022 0.000 0.934 25 D HN 0.427 nan 8.370 nan 0.000 0.511 26 I N -1.225 119.374 120.570 0.047 0.000 4.228 26 I HA 0.126 4.296 4.170 0.000 0.000 0.298 26 I C 0.470 176.623 176.117 0.060 0.000 1.206 26 I CA 0.141 61.480 61.300 0.064 0.000 1.322 26 I CB 0.706 38.779 38.000 0.123 0.000 1.411 26 I HN -0.227 nan 8.210 nan 0.000 0.454 27 L N 2.866 124.138 121.223 0.081 0.000 2.354 27 L HA 0.530 4.870 4.340 0.000 0.000 0.269 27 L C -2.500 174.417 176.870 0.078 0.000 1.005 27 L CA -1.749 53.133 54.840 0.071 0.000 0.819 27 L CB 2.054 44.160 42.059 0.077 0.000 1.311 27 L HN -0.158 nan 8.230 nan 0.000 0.423 28 P HA 0.263 nan 4.420 nan 0.000 0.276 28 P C -1.173 176.175 177.300 0.079 0.000 1.252 28 P CA -0.704 62.430 63.100 0.056 0.000 0.802 28 P CB 0.848 32.569 31.700 0.036 0.000 1.035 29 R N 0.259 120.799 120.500 0.067 0.000 2.560 29 R HA 0.446 4.786 4.340 0.000 0.000 0.270 29 R C 0.061 176.387 176.300 0.042 0.000 1.074 29 R CA -0.923 55.221 56.100 0.074 0.000 1.140 29 R CB 0.014 30.349 30.300 0.059 0.000 1.073 29 R HN 0.287 nan 8.270 nan 0.000 0.527 30 V N 2.213 122.142 119.914 0.026 0.000 2.837 30 V HA 0.213 4.333 4.120 0.000 0.000 0.310 30 V C 1.791 177.892 176.094 0.012 0.000 1.059 30 V CA -0.369 61.932 62.300 0.002 0.000 1.004 30 V CB 1.638 33.439 31.823 -0.037 0.000 1.045 30 V HN 0.679 nan 8.190 nan 0.000 0.465 31 R N 0.821 121.327 120.500 0.010 0.000 2.090 31 R HA 0.035 4.375 4.340 0.000 0.000 0.228 31 R C 0.777 177.091 176.300 0.023 0.000 1.110 31 R CA 0.538 56.648 56.100 0.017 0.000 0.973 31 R CB -0.090 30.220 30.300 0.016 0.000 0.869 31 R HN 0.619 nan 8.270 nan 0.000 0.440 32 S N 1.558 117.271 115.700 0.022 0.000 2.564 32 S HA 0.003 4.473 4.470 0.000 0.000 0.278 32 S C -0.202 174.430 174.600 0.054 0.000 1.333 32 S CA -0.602 57.621 58.200 0.040 0.000 1.048 32 S CB 0.850 64.076 63.200 0.043 0.000 0.900 32 S HN 0.221 nan 8.310 nan 0.000 0.505 33 D N 0.472 120.913 120.400 0.068 0.000 2.411 33 D HA 0.150 4.790 4.640 0.000 0.000 0.251 33 D C 1.053 177.423 176.300 0.118 0.000 1.201 33 D CA -0.729 53.317 54.000 0.077 0.000 0.996 33 D CB -0.047 40.793 40.800 0.068 0.000 1.101 33 D HN 0.369 nan 8.370 nan 0.000 0.504 34 c N -0.283 118.391 118.600 0.123 0.000 2.413 34 c HA -0.148 4.422 4.570 0.000 0.000 0.276 34 c C 2.827 177.085 174.090 0.280 0.000 1.248 34 c CA 1.575 58.021 56.329 0.195 0.000 1.742 34 c CB -1.468 41.129 42.510 0.145 0.000 2.017 34 c HN 0.822 nan 8.230 nan 0.000 0.481 35 S N 1.589 117.403 115.700 0.191 0.000 2.402 35 S HA -0.037 4.433 4.470 0.000 0.000 0.229 35 S C 1.932 176.676 174.600 0.240 0.000 1.021 35 S CA 1.274 59.598 58.200 0.205 0.000 0.974 35 S CB -0.477 62.792 63.200 0.115 0.000 0.800 35 S HN 0.621 nan 8.310 nan 0.000 0.484 36 A N 2.207 125.141 122.820 0.189 0.000 1.898 36 A HA 0.173 4.493 4.320 0.000 0.000 0.216 36 A C 2.305 180.020 177.584 0.218 0.000 1.181 36 A CA 1.311 53.446 52.037 0.164 0.000 0.620 36 A CB -0.874 18.196 19.000 0.117 0.000 0.819 36 A HN 0.524 nan 8.150 nan 0.000 0.442 37 L N -1.451 119.948 121.223 0.294 0.000 2.042 37 L HA -0.223 4.117 4.340 0.000 0.000 0.210 37 L C 2.644 179.821 176.870 0.512 0.000 1.076 37 L CA 1.623 56.733 54.840 0.450 0.000 0.749 37 L CB -0.553 41.806 42.059 0.499 0.000 0.893 37 L HN 0.813 nan 8.230 nan 0.000 0.432 38 W N 1.891 123.315 121.300 0.207 0.000 2.335 38 W HA -0.282 4.380 4.660 0.003 0.000 0.311 38 W C 2.441 178.910 176.519 -0.085 0.000 1.213 38 W CA 1.920 59.096 57.345 -0.281 0.000 1.274 38 W CB -0.120 29.140 29.460 -0.332 0.000 1.148 38 W HN 0.149 nan 8.180 nan 0.000 0.498 39 K N 0.405 120.771 120.400 -0.056 0.000 2.063 39 K HA -0.222 4.098 4.320 0.000 0.000 0.208 39 K C 1.623 178.143 176.600 -0.132 0.000 1.048 39 K CA 2.195 58.413 56.287 -0.115 0.000 0.928 39 K CB -0.394 32.140 32.500 0.056 0.000 0.713 39 K HN -0.058 nan 8.250 nan 0.000 0.442 40 D N -0.236 120.174 120.400 0.016 0.000 2.149 40 D HA -0.140 4.500 4.640 0.000 0.000 0.201 40 D C 1.615 177.926 176.300 0.018 0.000 0.972 40 D CA 0.737 54.785 54.000 0.079 0.000 0.835 40 D CB -0.167 40.783 40.800 0.250 0.000 0.966 40 D HN 0.187 nan 8.370 nan 0.000 0.476 41 F N 0.895 120.693 119.950 -0.252 0.000 2.075 41 F HA -0.188 4.339 4.527 0.001 0.000 0.297 41 F C 2.089 177.592 175.800 -0.495 0.000 1.113 41 F CA 1.007 58.657 58.000 -0.584 0.000 1.218 41 F CB -0.591 37.750 39.000 -1.098 0.000 0.984 41 F HN -0.152 nan 8.300 nan 0.000 0.472 42 F N 2.208 121.487 119.950 -1.118 0.000 2.126 42 F HA -0.188 4.340 4.527 0.001 0.000 0.299 42 F C 2.528 177.609 175.800 -1.198 0.000 1.096 42 F CA 2.237 59.367 58.000 -1.451 0.000 1.255 42 F CB -0.768 37.390 39.000 -1.403 0.000 0.997 42 F HN 0.160 nan 8.300 nan 0.000 0.479 43 K N 0.040 120.007 120.400 -0.721 0.000 2.365 43 K HA 0.061 4.381 4.320 0.000 0.000 0.199 43 K C 1.983 178.234 176.600 -0.581 0.000 1.045 43 K CA 1.035 56.968 56.287 -0.591 0.000 0.962 43 K CB -0.559 31.768 32.500 -0.289 0.000 0.759 43 K HN 0.183 nan 8.250 nan 0.000 0.469 44 A N 1.480 123.923 122.820 -0.628 0.000 1.933 44 A HA -0.067 4.253 4.320 0.000 0.000 0.218 44 A C 1.717 178.974 177.584 -0.545 0.000 1.175 44 A CA 1.249 52.914 52.037 -0.619 0.000 0.628 44 A CB -0.610 17.739 19.000 -1.086 0.000 0.814 44 A HN 0.655 nan 8.150 nan 0.000 0.444 45 F N -0.834 118.733 119.950 -0.637 0.000 2.728 45 F HA 0.340 4.866 4.527 -0.000 0.000 0.314 45 F C 0.795 176.372 175.800 -0.371 0.000 1.094 45 F CA -0.323 57.437 58.000 -0.401 0.000 1.217 45 F CB -0.679 38.200 39.000 -0.202 0.000 1.056 45 F HN 0.062 nan 8.300 nan 0.000 0.577 46 S N 0.154 115.181 115.700 -1.122 0.000 2.585 46 S HA 0.299 4.769 4.470 0.000 0.000 0.273 46 S C 0.040 174.455 174.600 -0.309 0.000 1.339 46 S CA -0.299 57.329 58.200 -0.953 0.000 1.028 46 S CB -0.121 62.102 63.200 -1.628 0.000 0.906 46 S HN 0.345 nan 8.310 nan 0.000 0.528 47 F N -0.932 118.868 119.950 -0.250 0.000 3.090 47 F HA -0.176 4.352 4.527 0.001 0.000 0.282 47 F C 0.468 176.209 175.800 -0.099 0.000 0.923 47 F CA 1.077 58.999 58.000 -0.128 0.000 0.977 47 F CB -1.818 37.101 39.000 -0.135 0.000 0.954 47 F HN 0.638 nan 8.300 nan 0.000 0.695 48 K N -0.692 119.711 120.400 0.005 0.000 2.512 48 K HA 0.420 4.740 4.320 0.000 0.000 0.263 48 K C -0.268 176.339 176.600 0.011 0.000 0.966 48 K CA -1.318 54.975 56.287 0.010 0.000 0.851 48 K CB 1.647 34.141 32.500 -0.011 0.000 1.395 48 K HN -0.049 nan 8.250 nan 0.000 0.440 49 N N 2.643 121.346 118.700 0.005 0.000 2.441 49 N HA -0.029 4.711 4.740 0.000 0.000 0.251 49 N C -1.597 173.912 175.510 -0.001 0.000 1.242 49 N CA -0.848 52.201 53.050 -0.003 0.000 0.898 49 N CB 0.466 38.943 38.487 -0.017 0.000 1.100 49 N HN 0.334 nan 8.380 nan 0.000 0.443 50 P HA -0.120 nan 4.420 nan 0.000 0.223 50 P C -0.000 177.230 177.300 -0.117 0.000 1.144 50 P CA 1.156 64.256 63.100 -0.000 0.000 0.783 50 P CB 0.124 31.830 31.700 0.011 0.000 0.771 51 c N -0.915 117.595 118.600 -0.150 0.000 2.906 51 c HA 0.192 4.762 4.570 0.000 0.000 0.274 51 c C 1.175 175.214 174.090 -0.086 0.000 1.257 51 c CA -0.185 56.021 56.329 -0.205 0.000 1.695 51 c CB -1.559 40.828 42.510 -0.205 0.000 1.958 51 c HN 0.175 nan 8.230 nan 0.000 0.619 52 D N 1.831 122.208 120.400 -0.038 0.000 2.713 52 D HA 0.369 5.009 4.640 0.000 0.000 0.229 52 D C -0.207 176.100 176.300 0.011 0.000 1.136 52 D CA 0.550 54.542 54.000 -0.012 0.000 1.010 52 D CB -0.480 40.313 40.800 -0.011 0.000 1.084 52 D HN 0.387 nan 8.370 nan 0.000 0.495 53 L N 1.235 122.478 121.223 0.033 0.000 2.409 53 L HA 0.570 4.910 4.340 0.000 0.000 0.255 53 L C -0.663 176.258 176.870 0.084 0.000 1.027 53 L CA -1.065 53.819 54.840 0.074 0.000 0.834 53 L CB 2.247 44.401 42.059 0.159 0.000 1.426 53 L HN 0.108 nan 8.230 nan 0.000 0.411 54 D N -0.439 120.024 120.400 0.104 0.000 2.759 54 D HA 0.202 4.842 4.640 0.000 0.000 0.321 54 D C 0.124 176.504 176.300 0.135 0.000 1.267 54 D CA -0.792 53.273 54.000 0.108 0.000 0.933 54 D CB 0.810 41.654 40.800 0.073 0.000 1.431 54 D HN 0.252 nan 8.370 nan 0.000 0.504 55 L N 0.431 121.727 121.223 0.121 0.000 2.261 55 L HA 0.174 4.514 4.340 0.000 0.000 0.216 55 L C 1.902 178.840 176.870 0.114 0.000 1.114 55 L CA 2.526 57.430 54.840 0.106 0.000 0.777 55 L CB -0.932 41.191 42.059 0.107 0.000 0.910 55 L HN 0.732 nan 8.230 nan 0.000 0.440 56 G N -2.485 106.375 108.800 0.100 0.000 2.712 56 G HA2 -0.095 3.865 3.960 0.000 0.000 0.212 56 G HA3 -0.095 3.865 3.960 0.000 0.000 0.212 56 G C 1.465 176.424 174.900 0.098 0.000 1.142 56 G CA 0.606 45.760 45.100 0.090 0.000 0.789 56 G HN 0.470 nan 8.290 nan 0.000 0.535 57 S N 0.308 116.068 115.700 0.099 0.000 2.359 57 S HA -0.124 4.346 4.470 0.000 0.000 0.224 57 S C 1.482 176.060 174.600 -0.038 0.000 1.035 57 S CA 0.857 59.054 58.200 -0.005 0.000 1.018 57 S CB -0.397 62.759 63.200 -0.073 0.000 0.876 57 S HN 0.504 nan 8.310 nan 0.000 0.448 58 Y N 1.625 122.074 120.300 0.248 0.000 2.537 58 Y HA 0.287 4.837 4.550 -0.000 0.000 0.303 58 Y C 1.873 178.010 175.900 0.395 0.000 1.176 58 Y CA -0.446 57.870 58.100 0.361 0.000 1.273 58 Y CB -0.034 38.796 38.460 0.616 0.000 1.110 58 Y HN 0.055 nan 8.280 nan 0.000 0.518 59 K N 0.825 121.427 120.400 0.336 0.000 2.044 59 K HA -0.219 4.101 4.320 0.000 0.000 0.210 59 K C 0.842 177.576 176.600 0.222 0.000 1.049 59 K CA 1.999 58.440 56.287 0.257 0.000 0.927 59 K CB -0.087 32.497 32.500 0.139 0.000 0.713 59 K HN 0.386 nan 8.250 nan 0.000 0.443 60 D N -0.122 120.381 120.400 0.173 0.000 2.117 60 D HA -0.150 4.490 4.640 0.000 0.000 0.198 60 D C 1.722 178.116 176.300 0.157 0.000 0.982 60 D CA 0.733 54.812 54.000 0.130 0.000 0.828 60 D CB -0.411 40.442 40.800 0.088 0.000 0.967 60 D HN 0.181 nan 8.370 nan 0.000 0.464 61 F N 0.969 120.964 119.950 0.075 0.000 2.069 61 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 61 F C 2.030 177.781 175.800 -0.081 0.000 1.113 61 F CA 1.294 59.298 58.000 0.007 0.000 1.214 61 F CB -0.642 38.379 39.000 0.036 0.000 0.978 61 F HN -0.176 nan 8.300 nan 0.000 0.474 62 F N 0.635 120.568 119.950 -0.029 0.000 2.216 62 F HA -0.169 4.358 4.527 0.000 0.000 0.300 62 F C 2.562 178.262 175.800 -0.166 0.000 1.085 62 F CA 1.815 59.689 58.000 -0.210 0.000 1.326 62 F CB -1.430 37.544 39.000 -0.043 0.000 1.027 62 F HN -0.061 nan 8.300 nan 0.000 0.497 63 T N -1.078 113.517 114.554 0.069 0.000 2.708 63 T HA -0.176 4.174 4.350 0.000 0.000 0.266 63 T C 2.267 176.947 174.700 -0.034 0.000 1.037 63 T CA 1.825 63.943 62.100 0.031 0.000 1.146 63 T CB -0.440 68.456 68.868 0.045 0.000 0.865 63 T HN 0.178 nan 8.240 nan 0.000 0.435 64 S N 1.272 116.924 115.700 -0.080 0.000 2.383 64 S HA 0.065 4.535 4.470 0.000 0.000 0.227 64 S C 2.360 176.860 174.600 -0.167 0.000 1.026 64 S CA 0.846 58.990 58.200 -0.092 0.000 0.981 64 S CB -0.328 62.839 63.200 -0.056 0.000 0.818 64 S HN 0.567 nan 8.310 nan 0.000 0.472 65 A N 0.510 123.117 122.820 -0.355 0.000 2.208 65 A HA 0.167 4.487 4.320 0.000 0.000 0.209 65 A C 1.057 178.524 177.584 -0.195 0.000 1.161 65 A CA 0.152 51.959 52.037 -0.382 0.000 0.782 65 A CB -0.190 18.322 19.000 -0.813 0.000 0.816 65 A HN 0.345 nan 8.150 nan 0.000 0.477 66 Q N 1.252 120.993 119.800 -0.098 0.000 2.311 66 Q HA 0.277 4.618 4.340 0.000 0.000 0.272 66 Q C -0.412 175.588 176.000 0.000 0.000 1.012 66 Q CA 0.844 56.646 55.803 -0.002 0.000 0.891 66 Q CB 0.192 28.959 28.738 0.049 0.000 1.201 66 Q HN 0.635 nan 8.270 nan 0.000 0.391 67 Q N 2.057 121.868 119.800 0.020 0.000 2.297 67 Q HA 0.357 4.697 4.340 0.000 0.000 0.268 67 Q C -0.977 175.039 176.000 0.027 0.000 1.045 67 Q CA -0.865 54.949 55.803 0.019 0.000 0.861 67 Q CB 1.764 30.515 28.738 0.022 0.000 1.344 67 Q HN 0.590 nan 8.270 nan 0.000 0.452 68 Q N 1.423 121.234 119.800 0.019 0.000 2.332 68 Q HA 0.264 4.604 4.340 0.000 0.000 0.263 68 Q C -1.184 174.816 176.000 -0.000 0.000 0.979 68 Q CA -0.033 55.774 55.803 0.007 0.000 0.885 68 Q CB 0.556 29.299 28.738 0.008 0.000 1.218 68 Q HN 0.463 nan 8.270 nan 0.000 0.405 69 L N 5.728 126.936 121.223 -0.026 0.000 2.334 69 L HA 0.535 4.875 4.340 0.000 0.000 0.275 69 L C -1.935 174.913 176.870 -0.036 0.000 1.036 69 L CA -2.345 52.471 54.840 -0.040 0.000 0.807 69 L CB 1.117 43.108 42.059 -0.114 0.000 1.231 69 L HN 0.599 nan 8.230 nan 0.000 0.438 70 P HA 0.013 nan 4.420 nan 0.000 0.267 70 P C -0.829 176.454 177.300 -0.028 0.000 1.209 70 P CA -0.224 62.865 63.100 -0.018 0.000 0.763 70 P CB 0.780 32.477 31.700 -0.007 0.000 0.816 71 K N 3.761 124.145 120.400 -0.027 0.000 2.448 71 K HA -0.023 4.297 4.320 0.000 0.000 0.278 71 K C 0.628 177.216 176.600 -0.020 0.000 1.009 71 K CA -0.058 56.212 56.287 -0.028 0.000 0.995 71 K CB -0.116 32.369 32.500 -0.025 0.000 0.917 71 K HN 0.393 nan 8.250 nan 0.000 0.481 72 N N 2.539 121.232 118.700 -0.012 0.000 2.828 72 N HA -0.183 4.557 4.740 0.000 0.000 0.248 72 N C -0.553 174.989 175.510 0.053 0.000 1.044 72 N CA 1.207 54.265 53.050 0.014 0.000 0.851 72 N CB -0.645 37.843 38.487 0.001 0.000 1.136 72 N HN 0.688 nan 8.380 nan 0.000 0.572 73 K N -0.195 120.237 120.400 0.053 0.000 2.438 73 K HA 0.217 4.537 4.320 0.000 0.000 0.206 73 K C 0.149 176.864 176.600 0.193 0.000 1.081 73 K CA -0.052 56.307 56.287 0.121 0.000 1.053 73 K CB 1.436 33.944 32.500 0.014 0.000 0.908 73 K HN -0.076 nan 8.250 nan 0.000 0.556 74 V N 3.200 123.161 119.914 0.079 0.000 2.572 74 V HA 0.151 4.271 4.120 0.000 0.000 0.291 74 V C 0.076 176.209 176.094 0.064 0.000 1.039 74 V CA 0.156 62.458 62.300 0.004 0.000 1.055 74 V CB 0.856 32.557 31.823 -0.203 0.000 0.969 74 V HN 0.247 nan 8.190 nan 0.000 0.482 75 M N 5.786 125.425 119.600 0.064 0.000 2.464 75 M HA 0.646 5.126 4.480 0.000 0.000 0.308 75 M C -1.984 174.375 176.300 0.098 0.000 1.127 75 M CA -0.356 54.967 55.300 0.037 0.000 0.913 75 M CB 2.029 34.546 32.600 -0.138 0.000 1.689 75 M HN 0.457 nan 8.290 nan 0.000 0.445 76 F N 3.454 123.502 119.950 0.163 0.000 2.556 76 F HA 0.787 5.315 4.527 0.001 0.000 0.327 76 F C -0.805 175.121 175.800 0.210 0.000 1.059 76 F CA -0.104 57.999 58.000 0.173 0.000 0.953 76 F CB 1.672 40.726 39.000 0.089 0.000 1.227 76 F HN 0.642 nan 8.300 nan 0.000 0.478 77 W N 0.143 121.619 121.300 0.293 0.000 3.107 77 W HA 0.756 5.417 4.660 0.001 0.000 0.331 77 W C -2.065 174.552 176.519 0.163 0.000 1.204 77 W CA -1.246 56.158 57.345 0.099 0.000 1.184 77 W CB 1.306 30.730 29.460 -0.061 0.000 1.421 77 W HN 0.342 nan 8.180 nan 0.000 0.544 78 S N 0.810 116.659 115.700 0.248 0.000 2.672 78 S HA 0.535 5.005 4.470 0.000 0.000 0.291 78 S C 0.518 175.286 174.600 0.279 0.000 1.145 78 S CA 0.095 58.414 58.200 0.197 0.000 1.013 78 S CB 1.253 64.533 63.200 0.133 0.000 1.017 78 S HN 1.489 nan 8.310 nan 0.000 0.487 79 G N 1.514 110.549 108.800 0.392 0.000 2.175 79 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 79 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 79 G C 0.356 175.398 174.900 0.236 0.000 0.979 79 G CA 0.535 45.806 45.100 0.285 0.000 0.663 79 G HN 1.681 nan 8.290 nan 0.000 0.533 80 V N -3.583 116.501 119.914 0.283 0.000 2.647 80 V HA 0.597 4.717 4.120 0.000 0.000 0.305 80 V C 1.197 177.201 176.094 -0.150 0.000 1.162 80 V CA -0.187 62.154 62.300 0.068 0.000 1.248 80 V CB -0.394 31.444 31.823 0.026 0.000 1.508 80 V HN 0.313 nan 8.190 nan 0.000 0.647 81 Y N 2.099 122.165 120.300 -0.390 0.000 1.993 81 Y HA -0.267 4.283 4.550 0.001 0.000 0.267 81 Y C 2.137 177.853 175.900 -0.307 0.000 1.155 81 Y CA 2.847 60.514 58.100 -0.722 0.000 1.105 81 Y CB -0.013 38.088 38.460 -0.600 0.000 0.960 81 Y HN 0.473 nan 8.280 nan 0.000 0.486 82 D N -0.252 120.199 120.400 0.086 0.000 2.123 82 D HA -0.163 4.477 4.640 0.000 0.000 0.196 82 D C 2.021 178.317 176.300 -0.006 0.000 0.992 82 D CA 1.828 55.874 54.000 0.077 0.000 0.833 82 D CB -0.338 40.503 40.800 0.069 0.000 0.954 82 D HN 0.505 nan 8.370 nan 0.000 0.455 83 E N 0.824 121.000 120.200 -0.040 0.000 2.051 83 E HA -0.069 4.281 4.350 0.000 0.000 0.192 83 E C 2.095 178.665 176.600 -0.049 0.000 0.991 83 E CA 1.255 57.631 56.400 -0.039 0.000 0.799 83 E CB -0.267 29.400 29.700 -0.055 0.000 0.748 83 E HN 0.234 nan 8.360 nan 0.000 0.449 84 A N 0.450 123.177 122.820 -0.156 0.000 1.902 84 A HA -0.204 4.116 4.320 0.000 0.000 0.217 84 A C 1.691 179.098 177.584 -0.295 0.000 1.181 84 A CA 1.799 53.707 52.037 -0.215 0.000 0.623 84 A CB -0.757 18.020 19.000 -0.371 0.000 0.818 84 A HN 0.281 nan 8.150 nan 0.000 0.443 85 H N -0.315 118.552 119.070 -0.340 0.000 2.395 85 H HA -0.028 4.529 4.556 0.002 0.000 0.299 85 H C 1.568 176.867 175.328 -0.048 0.000 1.070 85 H CA 1.361 57.269 56.048 -0.232 0.000 1.356 85 H CB -0.075 29.463 29.762 -0.373 0.000 1.401 85 H HN 0.395 nan 8.280 nan 0.000 0.524 86 D N -0.372 120.079 120.400 0.085 0.000 2.117 86 D HA -0.180 4.461 4.640 0.000 0.000 0.197 86 D C 1.824 178.222 176.300 0.163 0.000 0.987 86 D CA 0.937 55.001 54.000 0.107 0.000 0.829 86 D CB -0.355 40.497 40.800 0.087 0.000 0.961 86 D HN 0.343 nan 8.370 nan 0.000 0.460 87 Y N 1.361 121.666 120.300 0.009 0.000 2.220 87 Y HA -0.004 4.546 4.550 -0.001 0.000 0.291 87 Y C 2.163 178.129 175.900 0.111 0.000 1.129 87 Y CA 1.105 59.235 58.100 0.050 0.000 1.161 87 Y CB -0.612 37.867 38.460 0.032 0.000 0.997 87 Y HN -0.062 nan 8.280 nan 0.000 0.522 88 A N 0.197 123.046 122.820 0.049 0.000 1.972 88 A HA -0.197 4.123 4.320 0.000 0.000 0.219 88 A C 1.193 178.778 177.584 0.003 0.000 1.169 88 A CA 1.243 53.302 52.037 0.037 0.000 0.635 88 A CB -0.675 18.339 19.000 0.024 0.000 0.810 88 A HN 0.633 nan 8.150 nan 0.000 0.446 89 N N -0.507 118.216 118.700 0.039 0.000 2.681 89 N HA -0.154 4.586 4.740 0.000 0.000 0.259 89 N C -0.335 175.212 175.510 0.061 0.000 1.066 89 N CA 1.242 54.319 53.050 0.046 0.000 0.717 89 N CB -1.658 36.837 38.487 0.013 0.000 0.885 89 N HN 0.557 nan 8.380 nan 0.000 0.547 90 T N -0.613 114.011 114.554 0.118 0.000 3.720 90 T HA -0.138 4.212 4.350 0.000 0.000 0.381 90 T C 1.242 176.079 174.700 0.230 0.000 0.763 90 T CA 2.009 64.219 62.100 0.183 0.000 1.957 90 T CB -1.861 67.047 68.868 0.067 0.000 1.767 90 T HN 1.375 nan 8.240 nan 0.000 0.743 91 G N 0.944 109.873 108.800 0.214 0.000 2.189 91 G HA2 -0.430 3.530 3.960 0.000 0.000 0.267 91 G HA3 -0.430 3.530 3.960 0.000 0.000 0.267 91 G C 0.911 175.855 174.900 0.072 0.000 0.975 91 G CA 1.225 46.439 45.100 0.189 0.000 0.644 91 G HN 0.974 nan 8.290 nan 0.000 0.537 92 R N 0.128 120.638 120.500 0.015 0.000 2.093 92 R HA 0.251 4.591 4.340 0.000 0.000 0.224 92 R C 2.163 178.390 176.300 -0.122 0.000 1.101 92 R CA 1.382 57.456 56.100 -0.043 0.000 0.979 92 R CB -0.246 30.027 30.300 -0.044 0.000 0.877 92 R HN 0.356 nan 8.270 nan 0.000 0.441 93 K N -0.935 119.356 120.400 -0.183 0.000 2.190 93 K HA 0.136 4.456 4.320 0.000 0.000 0.202 93 K C -0.497 175.730 176.600 -0.621 0.000 1.045 93 K CA 0.480 56.512 56.287 -0.425 0.000 0.976 93 K CB 0.423 32.623 32.500 -0.500 0.000 0.849 93 K HN 0.045 nan 8.250 nan 0.000 0.468 94 Y N -0.359 119.861 120.300 -0.134 0.000 2.615 94 Y HA 0.375 4.925 4.550 -0.001 0.000 0.341 94 Y C -0.505 175.376 175.900 -0.033 0.000 1.089 94 Y CA -1.383 56.663 58.100 -0.089 0.000 1.049 94 Y CB 1.260 39.651 38.460 -0.115 0.000 1.296 94 Y HN -0.199 nan 8.280 nan 0.000 0.470 95 I N 1.683 122.362 120.570 0.182 0.000 2.392 95 I HA 0.395 4.565 4.170 0.000 0.000 0.295 95 I C 0.269 176.474 176.117 0.146 0.000 0.985 95 I CA -0.545 60.834 61.300 0.132 0.000 1.221 95 I CB 1.325 39.390 38.000 0.109 0.000 1.366 95 I HN 0.764 nan 8.210 nan 0.000 0.467 96 T N 2.615 117.233 114.554 0.106 0.000 2.940 96 T HA 0.387 4.737 4.350 0.000 0.000 0.288 96 T C 0.890 175.600 174.700 0.018 0.000 1.045 96 T CA -0.710 61.431 62.100 0.068 0.000 1.018 96 T CB 1.549 70.386 68.868 -0.052 0.000 1.151 96 T HN 0.324 nan 8.240 nan 0.000 0.529 97 L N 0.588 121.676 121.223 -0.225 0.000 2.127 97 L HA 0.034 4.374 4.340 0.000 0.000 0.211 97 L C 2.075 178.957 176.870 0.020 0.000 1.089 97 L CA 1.919 56.469 54.840 -0.483 0.000 0.757 97 L CB -1.166 40.563 42.059 -0.549 0.000 0.899 97 L HN 0.756 nan 8.230 nan 0.000 0.434 98 E N -0.400 119.926 120.200 0.211 0.000 2.418 98 E HA -0.111 4.239 4.350 0.000 0.000 0.197 98 E C 1.486 178.279 176.600 0.321 0.000 1.026 98 E CA 0.806 57.396 56.400 0.315 0.000 0.862 98 E CB -0.232 29.681 29.700 0.356 0.000 0.799 98 E HN 0.556 nan 8.360 nan 0.000 0.518 99 D N -0.083 120.436 120.400 0.198 0.000 2.354 99 D HA -0.019 4.621 4.640 0.000 0.000 0.209 99 D C 0.627 176.831 176.300 -0.159 0.000 1.015 99 D CA 0.506 54.502 54.000 -0.005 0.000 0.867 99 D CB 0.185 40.915 40.800 -0.118 0.000 0.933 99 D HN 0.234 nan 8.370 nan 0.000 0.520 100 T N -1.064 113.502 114.554 0.021 0.000 2.849 100 T HA 0.135 4.485 4.350 0.000 0.000 0.284 100 T C 1.438 176.086 174.700 -0.088 0.000 1.004 100 T CA -0.746 61.357 62.100 0.005 0.000 1.021 100 T CB 1.791 70.706 68.868 0.078 0.000 1.013 100 T HN -0.187 nan 8.240 nan 0.000 0.527 101 L N 2.330 123.335 121.223 -0.363 0.000 1.971 101 L HA 0.039 4.379 4.340 0.000 0.000 0.215 101 L C -0.566 176.133 176.870 -0.286 0.000 1.072 101 L CA 2.176 56.583 54.840 -0.722 0.000 0.758 101 L CB -1.477 40.212 42.059 -0.617 0.000 0.889 101 L HN 0.635 nan 8.230 nan 0.000 0.433 102 P HA -0.107 nan 4.420 nan 0.000 0.217 102 P C 1.628 179.054 177.300 0.209 0.000 1.150 102 P CA 2.049 65.188 63.100 0.064 0.000 0.832 102 P CB -0.386 31.341 31.700 0.044 0.000 0.787 103 G N -0.931 108.024 108.800 0.258 0.000 2.404 103 G HA2 -0.286 3.674 3.960 0.000 0.000 0.215 103 G HA3 -0.286 3.674 3.960 0.000 0.000 0.215 103 G C 1.661 176.804 174.900 0.405 0.000 1.174 103 G CA 0.505 45.882 45.100 0.463 0.000 0.780 103 G HN 0.195 nan 8.290 nan 0.000 0.537 104 Y N 1.086 121.488 120.300 0.170 0.000 2.128 104 Y HA -0.174 4.376 4.550 0.001 0.000 0.284 104 Y C 2.918 178.881 175.900 0.105 0.000 1.154 104 Y CA 2.093 60.309 58.100 0.193 0.000 1.149 104 Y CB -0.115 38.527 38.460 0.303 0.000 0.976 104 Y HN 0.142 nan 8.280 nan 0.000 0.505 105 M N -1.059 118.631 119.600 0.149 0.000 2.086 105 M HA -0.202 4.278 4.480 0.000 0.000 0.261 105 M C 1.372 177.603 176.300 -0.115 0.000 1.067 105 M CA 1.258 56.498 55.300 -0.100 0.000 1.116 105 M CB -0.236 32.097 32.600 -0.445 0.000 1.348 105 M HN 0.230 nan 8.290 nan 0.000 0.407 106 L N -0.439 120.785 121.223 0.002 0.000 2.585 106 L HA 0.145 4.485 4.340 0.000 0.000 0.226 106 L C 0.531 177.633 176.870 0.386 0.000 1.113 106 L CA 0.204 55.076 54.840 0.052 0.000 0.876 106 L CB -1.692 40.253 42.059 -0.190 0.000 1.072 106 L HN 0.236 nan 8.230 nan 0.000 0.468 107 N N 0.654 119.594 118.700 0.401 0.000 2.357 107 N HA -0.113 4.627 4.740 0.000 0.000 0.257 107 N C 1.018 176.631 175.510 0.172 0.000 1.250 107 N CA 0.991 54.249 53.050 0.346 0.000 0.862 107 N CB 0.500 39.104 38.487 0.196 0.000 1.066 107 N HN 0.129 nan 8.380 nan 0.000 0.468 108 S N -0.379 115.399 115.700 0.130 0.000 2.981 108 S HA -0.218 4.252 4.470 0.000 0.000 0.274 108 S C 0.243 174.906 174.600 0.105 0.000 1.297 108 S CA 0.696 58.920 58.200 0.040 0.000 1.266 108 S CB -1.693 61.486 63.200 -0.036 0.000 1.542 108 S HN 0.541 nan 8.310 nan 0.000 0.674 109 L N 1.214 122.569 121.223 0.221 0.000 2.421 109 L HA 0.611 4.951 4.340 0.000 0.000 0.263 109 L C 0.335 177.386 176.870 0.302 0.000 1.122 109 L CA -0.552 54.444 54.840 0.261 0.000 0.804 109 L CB 0.885 43.110 42.059 0.276 0.000 1.150 109 L HN 0.025 nan 8.230 nan 0.000 0.457 110 V N 0.968 121.037 119.914 0.259 0.000 2.588 110 V HA 0.549 4.669 4.120 0.000 0.000 0.304 110 V C -1.045 175.196 176.094 0.245 0.000 1.042 110 V CA -0.423 61.929 62.300 0.086 0.000 0.877 110 V CB 1.710 33.529 31.823 -0.007 0.000 0.996 110 V HN 0.900 nan 8.190 nan 0.000 0.425 111 W N 4.465 125.708 121.300 -0.096 0.000 3.059 111 W HA 0.779 5.437 4.660 -0.002 0.000 0.329 111 W C -1.296 175.129 176.519 -0.155 0.000 1.246 111 W CA -1.104 56.191 57.345 -0.083 0.000 1.190 111 W CB 0.893 30.270 29.460 -0.139 0.000 1.423 111 W HN 0.892 nan 8.180 nan 0.000 0.571 112 c N 0.843 119.495 118.600 0.088 0.000 3.284 112 c HA 0.936 5.506 4.570 0.000 0.000 0.338 112 c C 0.443 174.740 174.090 0.345 0.000 1.237 112 c CA -0.155 56.228 56.329 0.089 0.000 1.276 112 c CB 1.241 43.840 42.510 0.148 0.000 1.601 112 c HN 1.496 nan 8.230 nan 0.000 0.494 113 G N 0.763 109.782 108.800 0.365 0.000 2.547 113 G HA2 0.684 4.644 3.960 0.000 0.000 0.291 113 G HA3 0.684 4.644 3.960 0.000 0.000 0.291 113 G C -0.979 174.000 174.900 0.131 0.000 1.211 113 G CA -0.211 45.081 45.100 0.320 0.000 0.950 113 G HN 1.317 nan 8.290 nan 0.000 0.504 114 Q N -1.453 118.363 119.800 0.027 0.000 2.426 114 Q HA 0.386 4.726 4.340 0.000 0.000 0.278 114 Q C 0.209 176.171 176.000 -0.063 0.000 1.007 114 Q CA -1.005 54.790 55.803 -0.013 0.000 0.850 114 Q CB 1.858 30.585 28.738 -0.020 0.000 1.427 114 Q HN 0.443 nan 8.270 nan 0.000 0.391 115 R N 0.640 121.137 120.500 -0.004 0.000 2.075 115 R HA 0.087 4.427 4.340 0.000 0.000 0.232 115 R C 0.695 177.059 176.300 0.106 0.000 1.126 115 R CA 1.335 57.471 56.100 0.061 0.000 0.963 115 R CB -0.195 30.142 30.300 0.062 0.000 0.858 115 R HN 0.673 nan 8.270 nan 0.000 0.435 116 A N 1.927 124.775 122.820 0.046 0.000 2.445 116 A HA 0.057 4.377 4.320 0.000 0.000 0.242 116 A C 0.008 177.603 177.584 0.017 0.000 1.075 116 A CA -0.415 51.663 52.037 0.067 0.000 0.777 116 A CB 0.109 19.128 19.000 0.031 0.000 1.013 116 A HN 0.285 nan 8.150 nan 0.000 0.493 117 N N 1.488 120.268 118.700 0.133 0.000 2.345 117 N HA 0.029 4.769 4.740 0.000 0.000 0.243 117 N C -1.608 173.888 175.510 -0.024 0.000 1.246 117 N CA -0.333 52.794 53.050 0.129 0.000 0.863 117 N CB 0.635 39.249 38.487 0.211 0.000 1.096 117 N HN 0.460 nan 8.380 nan 0.000 0.446 118 P HA 0.112 nan 4.420 nan 0.000 0.255 118 P C 0.534 177.737 177.300 -0.161 0.000 1.357 118 P CA 0.356 63.482 63.100 0.044 0.000 0.839 118 P CB 0.156 31.913 31.700 0.095 0.000 1.356 119 G N 0.148 108.595 108.800 -0.588 0.000 2.217 119 G HA2 -0.247 3.713 3.960 0.000 0.000 0.246 119 G HA3 -0.247 3.713 3.960 0.000 0.000 0.246 119 G C -0.138 174.607 174.900 -0.258 0.000 0.990 119 G CA 0.149 44.582 45.100 -1.111 0.000 0.627 119 G HN 0.500 nan 8.290 nan 0.000 0.522 120 F N -0.401 119.489 119.950 -0.100 0.000 2.603 120 F HA 0.797 5.322 4.527 -0.003 0.000 0.317 120 F C -0.764 175.109 175.800 0.123 0.000 1.066 120 F CA -2.659 55.434 58.000 0.155 0.000 0.941 120 F CB 1.140 40.429 39.000 0.481 0.000 1.291 120 F HN -0.055 nan 8.300 nan 0.000 0.472 121 N N 1.749 120.557 118.700 0.180 0.000 2.439 121 N HA 0.169 4.909 4.740 0.000 0.000 0.249 121 N C -0.234 175.304 175.510 0.047 0.000 1.003 121 N CA -0.038 53.025 53.050 0.021 0.000 0.942 121 N CB 1.065 39.597 38.487 0.076 0.000 1.115 121 N HN 0.891 nan 8.380 nan 0.000 0.505 122 E N 2.105 122.245 120.200 -0.100 0.000 2.479 122 E HA 0.038 4.388 4.350 0.000 0.000 0.193 122 E C 0.423 177.040 176.600 0.028 0.000 1.049 122 E CA 0.391 56.790 56.400 -0.003 0.000 0.870 122 E CB 0.708 30.350 29.700 -0.098 0.000 0.944 122 E HN 0.502 nan 8.360 nan 0.000 0.492 123 K N -0.060 120.349 120.400 0.016 0.000 2.344 123 K HA 0.174 4.494 4.320 0.000 0.000 0.200 123 K C 0.017 176.639 176.600 0.037 0.000 1.132 123 K CA 0.158 56.458 56.287 0.022 0.000 0.935 123 K CB 1.632 34.134 32.500 0.003 0.000 1.089 123 K HN -0.110 nan 8.250 nan 0.000 0.496 124 V N 0.421 120.362 119.914 0.044 0.000 2.969 124 V HA 0.388 4.509 4.120 0.000 0.000 0.304 124 V C -1.821 174.315 176.094 0.070 0.000 1.192 124 V CA -0.864 61.466 62.300 0.050 0.000 0.962 124 V CB 1.666 33.512 31.823 0.037 0.000 1.045 124 V HN 0.190 nan 8.190 nan 0.000 0.428 125 c N 6.238 124.884 118.600 0.078 0.000 2.493 125 c HA 0.679 5.249 4.570 0.000 0.000 0.326 125 c C -2.416 171.767 174.090 0.154 0.000 1.200 125 c CA -1.092 55.307 56.329 0.118 0.000 1.739 125 c CB 1.786 44.337 42.510 0.069 0.000 2.300 125 c HN 0.830 nan 8.230 nan 0.000 0.500 126 P HA 0.030 nan 4.420 nan 0.000 0.267 126 P C 0.069 177.541 177.300 0.288 0.000 1.201 126 P CA 0.469 63.689 63.100 0.199 0.000 0.775 126 P CB 0.503 32.227 31.700 0.040 0.000 0.854 127 D N 1.341 121.840 120.400 0.165 0.000 2.371 127 D HA -0.028 4.612 4.640 0.000 0.000 0.234 127 D C 0.790 177.232 176.300 0.236 0.000 1.049 127 D CA 0.289 54.378 54.000 0.149 0.000 0.907 127 D CB -0.456 40.393 40.800 0.083 0.000 0.891 127 D HN 0.297 nan 8.370 nan 0.000 0.531 128 F N 0.648 120.597 119.950 -0.002 0.000 2.917 128 F HA -0.397 4.131 4.527 0.002 0.000 0.395 128 F C 1.785 177.596 175.800 0.018 0.000 0.620 128 F CA 1.695 59.699 58.000 0.006 0.000 0.810 128 F CB -1.147 37.856 39.000 0.005 0.000 1.487 128 F HN 0.209 nan 8.300 nan 0.000 0.284 129 K N -0.270 120.226 120.400 0.159 0.000 2.574 129 K HA -0.056 4.264 4.320 0.000 0.000 0.193 129 K C 1.661 178.284 176.600 0.038 0.000 1.035 129 K CA 1.574 57.916 56.287 0.092 0.000 0.982 129 K CB -0.442 32.102 32.500 0.074 0.000 0.795 129 K HN 0.558 nan 8.250 nan 0.000 0.491 130 T N -1.511 113.047 114.554 0.007 0.000 3.023 130 T HA 0.115 4.465 4.350 0.000 0.000 0.249 130 T C 0.786 175.425 174.700 -0.101 0.000 1.050 130 T CA -0.320 61.755 62.100 -0.041 0.000 1.088 130 T CB -0.164 68.679 68.868 -0.042 0.000 0.946 130 T HN 0.276 nan 8.240 nan 0.000 0.480 131 c N 4.286 122.771 118.600 -0.192 0.000 2.534 131 c HA 0.559 5.129 4.570 0.000 0.000 0.385 131 c C -1.622 172.405 174.090 -0.106 0.000 1.264 131 c CA -1.557 54.626 56.329 -0.244 0.000 2.342 131 c CB 1.064 43.250 42.510 -0.540 0.000 2.564 131 c HN 0.495 nan 8.230 nan 0.000 0.603 132 P HA 0.005 nan 4.420 nan 0.000 0.274 132 P C 0.888 178.198 177.300 0.017 0.000 1.264 132 P CA 0.099 63.187 63.100 -0.019 0.000 0.795 132 P CB 0.415 32.108 31.700 -0.012 0.000 1.064 133 V N 0.480 120.414 119.914 0.034 0.000 2.358 133 V HA -0.221 3.899 4.120 0.000 0.000 0.246 133 V C 2.490 178.646 176.094 0.103 0.000 1.047 133 V CA 2.318 64.656 62.300 0.063 0.000 1.035 133 V CB -1.311 30.531 31.823 0.032 0.000 0.658 133 V HN 0.617 nan 8.190 nan 0.000 0.452 134 Q N 0.244 120.098 119.800 0.091 0.000 2.439 134 Q HA -0.076 4.264 4.340 0.000 0.000 0.211 134 Q C 1.815 177.902 176.000 0.145 0.000 0.978 134 Q CA 1.958 57.837 55.803 0.127 0.000 0.897 134 Q CB -0.407 28.391 28.738 0.099 0.000 0.956 134 Q HN 0.665 nan 8.270 nan 0.000 0.483 135 A N 1.309 124.202 122.820 0.122 0.000 1.942 135 A HA 0.091 4.411 4.320 0.000 0.000 0.209 135 A C 2.200 179.951 177.584 0.279 0.000 1.214 135 A CA 0.358 52.478 52.037 0.139 0.000 0.686 135 A CB -0.137 18.863 19.000 0.001 0.000 0.871 135 A HN 0.256 nan 8.150 nan 0.000 0.460 136 R N 0.299 120.968 120.500 0.282 0.000 2.105 136 R HA -0.126 4.214 4.340 0.000 0.000 0.239 136 R C 0.882 177.449 176.300 0.445 0.000 1.135 136 R CA 1.662 58.086 56.100 0.540 0.000 0.967 136 R CB -0.148 30.392 30.300 0.399 0.000 0.861 136 R HN 0.637 nan 8.270 nan 0.000 0.442 137 E N -0.467 119.938 120.200 0.342 0.000 2.465 137 E HA 0.040 4.390 4.350 0.000 0.000 0.195 137 E C 1.135 177.887 176.600 0.254 0.000 1.028 137 E CA -0.148 56.471 56.400 0.364 0.000 0.899 137 E CB 0.701 30.561 29.700 0.267 0.000 1.032 137 E HN 0.089 nan 8.360 nan 0.000 0.468 138 S N 0.625 116.495 115.700 0.284 0.000 2.359 138 S HA -0.203 4.267 4.470 0.000 0.000 0.224 138 S C 1.581 176.339 174.600 0.263 0.000 1.035 138 S CA 1.185 59.556 58.200 0.285 0.000 1.018 138 S CB -0.110 63.343 63.200 0.422 0.000 0.876 138 S HN 0.414 nan 8.310 nan 0.000 0.448 139 F N 0.342 120.332 119.950 0.066 0.000 2.037 139 F HA 0.104 4.632 4.527 0.002 0.000 0.291 139 F C 1.769 177.416 175.800 -0.254 0.000 1.137 139 F CA 1.540 59.370 58.000 -0.284 0.000 1.178 139 F CB -0.827 37.853 39.000 -0.534 0.000 0.995 139 F HN 0.280 nan 8.300 nan 0.000 0.472 140 W N 0.502 121.826 121.300 0.039 0.000 2.465 140 W HA 0.049 4.707 4.660 -0.002 0.000 0.268 140 W C 2.504 178.870 176.519 -0.255 0.000 1.242 140 W CA 0.911 58.119 57.345 -0.230 0.000 1.248 140 W CB -0.969 28.287 29.460 -0.341 0.000 1.118 140 W HN 0.199 nan 8.180 nan 0.000 0.587 141 G N -0.055 108.780 108.800 0.058 0.000 2.394 141 G HA2 -0.251 3.709 3.960 0.000 0.000 0.214 141 G HA3 -0.251 3.709 3.960 0.000 0.000 0.214 141 G C 1.384 175.895 174.900 -0.648 0.000 1.176 141 G CA 1.099 45.882 45.100 -0.528 0.000 0.786 141 G HN 0.109 nan 8.290 nan 0.000 0.533 142 M N 1.579 120.854 119.600 -0.542 0.000 2.254 142 M HA 0.309 4.789 4.480 0.000 0.000 0.265 142 M C 2.577 178.280 176.300 -0.995 0.000 1.066 142 M CA 1.227 56.189 55.300 -0.564 0.000 1.123 142 M CB -0.409 31.995 32.600 -0.325 0.000 1.388 142 M HN 0.215 nan 8.290 nan 0.000 0.425 143 A N -1.133 120.840 122.820 -1.412 0.000 1.877 143 A HA -0.143 4.178 4.320 0.000 0.000 0.216 143 A C 2.283 179.641 177.584 -0.376 0.000 1.186 143 A CA 2.261 53.535 52.037 -1.271 0.000 0.620 143 A CB -1.177 17.367 19.000 -0.760 0.000 0.822 143 A HN 0.544 nan 8.150 nan 0.000 0.443 144 S N 0.204 115.812 115.700 -0.153 0.000 2.368 144 S HA -0.114 4.356 4.470 0.000 0.000 0.225 144 S C 2.281 177.028 174.600 0.245 0.000 1.030 144 S CA 1.526 59.830 58.200 0.173 0.000 0.999 144 S CB -0.294 63.114 63.200 0.347 0.000 0.844 144 S HN 0.668 nan 8.310 nan 0.000 0.459 145 S N 0.970 116.719 115.700 0.082 0.000 2.383 145 S HA -0.051 4.419 4.470 0.000 0.000 0.227 145 S C 2.073 176.746 174.600 0.123 0.000 1.026 145 S CA 1.043 59.318 58.200 0.125 0.000 0.981 145 S CB -0.370 62.868 63.200 0.063 0.000 0.818 145 S HN 0.514 nan 8.310 nan 0.000 0.472 146 S N 0.211 115.923 115.700 0.020 0.000 2.371 146 S HA -0.075 4.395 4.470 0.000 0.000 0.224 146 S C 1.716 176.438 174.600 0.203 0.000 1.029 146 S CA 0.669 58.921 58.200 0.087 0.000 0.978 146 S CB -0.462 62.745 63.200 0.012 0.000 0.833 146 S HN 0.595 nan 8.310 nan 0.000 0.466 147 Y N 2.112 122.441 120.300 0.048 0.000 2.181 147 Y HA 0.002 4.553 4.550 0.001 0.000 0.288 147 Y C 2.370 178.353 175.900 0.138 0.000 1.146 147 Y CA 1.362 59.494 58.100 0.054 0.000 1.164 147 Y CB -0.885 37.567 38.460 -0.014 0.000 0.982 147 Y HN 0.303 nan 8.280 nan 0.000 0.515 148 A N -0.809 122.233 122.820 0.371 0.000 1.930 148 A HA -0.242 4.078 4.320 0.000 0.000 0.217 148 A C 2.029 179.709 177.584 0.160 0.000 1.175 148 A CA 1.844 54.102 52.037 0.369 0.000 0.627 148 A CB -1.322 17.914 19.000 0.394 0.000 0.815 148 A HN 0.724 nan 8.150 nan 0.000 0.443 149 H N 0.261 119.389 119.070 0.097 0.000 2.387 149 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 149 H C 1.884 177.229 175.328 0.027 0.000 1.099 149 H CA 2.017 58.100 56.048 0.060 0.000 1.315 149 H CB -0.020 29.777 29.762 0.057 0.000 1.380 149 H HN 0.405 nan 8.280 nan 0.000 0.513 150 S N -0.040 115.657 115.700 -0.005 0.000 2.558 150 S HA 0.299 4.769 4.470 0.000 0.000 0.217 150 S C 0.771 175.290 174.600 -0.135 0.000 0.975 150 S CA 0.170 58.330 58.200 -0.068 0.000 0.912 150 S CB 0.001 63.199 63.200 -0.003 0.000 0.776 150 S HN 0.627 nan 8.310 nan 0.000 0.526 151 A N 1.880 124.603 122.820 -0.161 0.000 2.445 151 A HA 0.383 4.703 4.320 0.000 0.000 0.242 151 A C 0.239 177.747 177.584 -0.125 0.000 1.075 151 A CA 0.109 52.043 52.037 -0.172 0.000 0.777 151 A CB 0.285 19.217 19.000 -0.113 0.000 1.013 151 A HN 0.402 nan 8.150 nan 0.000 0.493 152 E N 0.240 120.376 120.200 -0.107 0.000 2.314 152 E HA 0.528 4.878 4.350 0.000 0.000 0.272 152 E C 0.541 177.099 176.600 -0.071 0.000 0.884 152 E CA -0.160 56.189 56.400 -0.084 0.000 0.753 152 E CB 1.922 31.584 29.700 -0.065 0.000 1.213 152 E HN 1.451 nan 8.360 nan 0.000 0.432 153 G N 2.475 111.234 108.800 -0.069 0.000 2.550 153 G HA2 -0.326 3.634 3.960 0.000 0.000 0.277 153 G HA3 -0.326 3.634 3.960 0.000 0.000 0.277 153 G C -0.490 174.369 174.900 -0.068 0.000 1.190 153 G CA -0.095 44.973 45.100 -0.054 0.000 0.971 153 G HN 0.606 nan 8.290 nan 0.000 0.559 154 E N 0.665 120.845 120.200 -0.033 0.000 2.257 154 E HA 0.415 4.765 4.350 0.000 0.000 0.278 154 E C 0.538 177.139 176.600 0.002 0.000 1.049 154 E CA 0.011 56.398 56.400 -0.022 0.000 0.876 154 E CB 1.594 31.301 29.700 0.012 0.000 1.035 154 E HN 0.981 nan 8.360 nan 0.000 0.419 155 V N 0.673 120.581 119.914 -0.009 0.000 2.630 155 V HA 0.563 4.683 4.120 0.000 0.000 0.305 155 V C -0.068 176.064 176.094 0.062 0.000 1.046 155 V CA -0.621 61.718 62.300 0.065 0.000 0.934 155 V CB 1.893 33.793 31.823 0.129 0.000 1.003 155 V HN 0.505 nan 8.190 nan 0.000 0.451 156 T N 4.543 119.142 114.554 0.075 0.000 2.823 156 T HA 0.558 4.909 4.350 0.000 0.000 0.279 156 T C -1.417 173.334 174.700 0.085 0.000 0.998 156 T CA -0.041 62.051 62.100 -0.013 0.000 0.994 156 T CB 1.160 69.884 68.868 -0.239 0.000 0.960 156 T HN 0.803 nan 8.240 nan 0.000 0.448 157 Y N 3.421 123.625 120.300 -0.161 0.000 2.327 157 Y HA 0.580 5.130 4.550 -0.000 0.000 0.325 157 Y C -0.813 174.997 175.900 -0.150 0.000 0.999 157 Y CA -1.664 56.307 58.100 -0.214 0.000 1.195 157 Y CB 1.187 39.366 38.460 -0.468 0.000 1.132 157 Y HN 0.614 nan 8.280 nan 0.000 0.455 158 M N 8.161 127.636 119.600 -0.208 0.000 2.180 158 M HA 0.669 5.149 4.480 0.000 0.000 0.350 158 M C -1.328 174.740 176.300 -0.385 0.000 1.125 158 M CA -0.769 54.384 55.300 -0.245 0.000 1.031 158 M CB 0.585 33.131 32.600 -0.090 0.000 1.623 158 M HN 0.526 nan 8.290 nan 0.000 0.451 159 V N 1.053 120.738 119.914 -0.381 0.000 3.102 159 V HA 0.608 4.728 4.120 0.000 0.000 0.312 159 V C -1.013 174.995 176.094 -0.144 0.000 1.135 159 V CA -0.984 61.125 62.300 -0.319 0.000 1.022 159 V CB 1.942 33.521 31.823 -0.408 0.000 1.056 159 V HN 0.768 nan 8.190 nan 0.000 0.436 160 D N 1.810 122.175 120.400 -0.059 0.000 2.316 160 D HA 0.448 5.088 4.640 0.000 0.000 0.245 160 D C 0.850 177.151 176.300 0.002 0.000 1.171 160 D CA 0.515 54.508 54.000 -0.012 0.000 0.856 160 D CB 1.480 42.301 40.800 0.034 0.000 1.090 160 D HN 0.984 nan 8.370 nan 0.000 0.476 161 G N 2.074 110.880 108.800 0.010 0.000 3.371 161 G HA2 0.056 4.016 3.960 0.000 0.000 0.248 161 G HA3 0.056 4.016 3.960 0.000 0.000 0.248 161 G C 0.519 175.526 174.900 0.178 0.000 1.161 161 G CA -0.325 44.828 45.100 0.088 0.000 0.796 161 G HN 0.379 nan 8.290 nan 0.000 0.539 162 S N 0.150 115.919 115.700 0.115 0.000 2.855 162 S HA 0.194 4.664 4.470 0.000 0.000 0.249 162 S C -0.038 174.594 174.600 0.052 0.000 1.033 162 S CA -0.581 57.671 58.200 0.087 0.000 1.038 162 S CB 0.283 63.531 63.200 0.080 0.000 0.960 162 S HN 0.269 nan 8.310 nan 0.000 0.548 163 N N 3.275 122.005 118.700 0.051 0.000 2.558 163 N HA 0.278 5.018 4.740 0.000 0.000 0.242 163 N C -2.020 173.511 175.510 0.036 0.000 0.979 163 N CA -1.953 51.121 53.050 0.041 0.000 0.931 163 N CB 1.676 40.190 38.487 0.045 0.000 1.122 163 N HN 0.010 nan 8.380 nan 0.000 0.508 164 P HA -0.052 nan 4.420 nan 0.000 0.231 164 P C 0.248 177.561 177.300 0.022 0.000 1.158 164 P CA 0.990 64.103 63.100 0.022 0.000 0.763 164 P CB 0.544 32.254 31.700 0.016 0.000 0.805 165 K N -0.837 119.578 120.400 0.024 0.000 2.380 165 K HA 0.219 4.539 4.320 0.000 0.000 0.198 165 K C -0.019 176.595 176.600 0.023 0.000 1.070 165 K CA 0.202 56.502 56.287 0.022 0.000 1.040 165 K CB 1.264 33.777 32.500 0.021 0.000 0.903 165 K HN -0.024 nan 8.250 nan 0.000 0.549 166 V N 3.379 123.310 119.914 0.029 0.000 2.419 166 V HA 0.232 4.352 4.120 0.000 0.000 0.287 166 V C -2.610 173.504 176.094 0.034 0.000 1.017 166 V CA -2.134 60.184 62.300 0.029 0.000 0.844 166 V CB 1.329 33.175 31.823 0.039 0.000 1.011 166 V HN -0.015 nan 8.190 nan 0.000 0.429 167 P HA 0.079 nan 4.420 nan 0.000 0.267 167 P C 0.944 178.281 177.300 0.061 0.000 1.201 167 P CA 0.365 63.493 63.100 0.046 0.000 0.775 167 P CB 0.840 32.560 31.700 0.035 0.000 0.854 168 A N 2.366 125.239 122.820 0.088 0.000 1.883 168 A HA -0.177 4.143 4.320 0.000 0.000 0.217 168 A C 0.709 178.397 177.584 0.174 0.000 1.186 168 A CA 1.618 53.709 52.037 0.089 0.000 0.624 168 A CB -1.138 17.914 19.000 0.087 0.000 0.822 168 A HN 0.633 nan 8.150 nan 0.000 0.444 169 Y N 0.029 120.404 120.300 0.125 0.000 2.364 169 Y HA 0.637 5.187 4.550 0.000 0.000 0.340 169 Y C -0.172 175.807 175.900 0.131 0.000 0.975 169 Y CA -1.299 56.918 58.100 0.194 0.000 1.089 169 Y CB 0.998 39.595 38.460 0.227 0.000 1.192 169 Y HN 0.191 nan 8.280 nan 0.000 0.454 170 R N 6.366 126.344 120.500 -0.869 0.000 2.686 170 R HA 0.315 4.655 4.340 0.000 0.000 0.283 170 R C -2.382 173.373 176.300 -0.908 0.000 0.978 170 R CA -1.947 53.753 56.100 -0.666 0.000 0.897 170 R CB 2.027 32.161 30.300 -0.277 0.000 1.192 170 R HN 0.421 nan 8.270 nan 0.000 0.457 171 P HA -0.124 nan 4.420 nan 0.000 0.221 171 P C 0.207 177.364 177.300 -0.239 0.000 1.150 171 P CA 1.070 64.004 63.100 -0.277 0.000 0.800 171 P CB 0.258 31.890 31.700 -0.112 0.000 0.787 172 D N -1.553 118.705 120.400 -0.237 0.000 2.363 172 D HA 0.012 4.652 4.640 0.000 0.000 0.214 172 D C 0.361 176.520 176.300 -0.234 0.000 1.093 172 D CA 0.014 53.877 54.000 -0.228 0.000 0.837 172 D CB -0.573 40.125 40.800 -0.170 0.000 0.948 172 D HN 0.108 nan 8.370 nan 0.000 0.507 173 S N -0.838 114.746 115.700 -0.193 0.000 2.634 173 S HA 0.221 4.691 4.470 0.000 0.000 0.261 173 S C 1.039 175.599 174.600 -0.068 0.000 1.271 173 S CA -0.667 57.486 58.200 -0.079 0.000 0.985 173 S CB 0.305 63.532 63.200 0.044 0.000 0.968 173 S HN -0.015 nan 8.310 nan 0.000 0.568 174 F N -0.252 119.762 119.950 0.108 0.000 2.134 174 F HA 0.003 4.531 4.527 0.001 0.000 0.299 174 F C 1.978 177.886 175.800 0.180 0.000 1.097 174 F CA 1.619 59.745 58.000 0.210 0.000 1.264 174 F CB -0.454 38.670 39.000 0.207 0.000 1.001 174 F HN 0.691 nan 8.300 nan 0.000 0.479 175 F N 0.612 120.665 119.950 0.171 0.000 2.186 175 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 175 F C 2.319 178.083 175.800 -0.061 0.000 1.090 175 F CA 1.449 59.413 58.000 -0.059 0.000 1.307 175 F CB -0.968 37.851 39.000 -0.301 0.000 1.019 175 F HN -0.087 nan 8.300 nan 0.000 0.489 176 G N -0.183 108.633 108.800 0.026 0.000 2.404 176 G HA2 -0.261 3.699 3.960 0.000 0.000 0.215 176 G HA3 -0.261 3.699 3.960 0.000 0.000 0.215 176 G C 1.771 176.543 174.900 -0.213 0.000 1.174 176 G CA 0.816 45.891 45.100 -0.041 0.000 0.780 176 G HN 0.323 nan 8.290 nan 0.000 0.537 177 K N -1.143 119.055 120.400 -0.338 0.000 2.044 177 K HA 0.059 4.380 4.320 0.000 0.000 0.204 177 K C 1.749 177.992 176.600 -0.596 0.000 1.049 177 K CA 0.959 56.893 56.287 -0.587 0.000 0.945 177 K CB -0.001 31.912 32.500 -0.979 0.000 0.724 177 K HN 0.473 nan 8.250 nan 0.000 0.440 178 Y N -1.817 118.450 120.300 -0.055 0.000 2.426 178 Y HA 0.369 4.919 4.550 0.000 0.000 0.249 178 Y C 1.263 177.132 175.900 -0.050 0.000 1.103 178 Y CA -0.117 57.977 58.100 -0.011 0.000 1.256 178 Y CB 0.367 38.887 38.460 0.100 0.000 1.208 178 Y HN 0.021 nan 8.280 nan 0.000 0.519 179 A N 0.312 123.064 122.820 -0.114 0.000 1.972 179 A HA 0.064 4.385 4.320 0.000 0.000 0.219 179 A C 1.891 179.072 177.584 -0.671 0.000 1.467 179 A CA 0.734 52.542 52.037 -0.382 0.000 0.631 179 A CB -1.108 17.480 19.000 -0.688 0.000 1.143 179 A HN 0.211 nan 8.150 nan 0.000 0.502 180 L N 1.056 121.479 121.223 -1.332 0.000 2.010 180 L HA -0.136 4.204 4.340 0.000 0.000 0.219 180 L C -0.925 175.762 176.870 -0.306 0.000 1.077 180 L CA 2.917 57.254 54.840 -0.838 0.000 0.773 180 L CB -1.518 40.057 42.059 -0.807 0.000 0.892 180 L HN 0.212 nan 8.230 nan 0.000 0.436 181 P HA -0.095 nan 4.420 nan 0.000 0.221 181 P C 0.601 177.884 177.300 -0.027 0.000 1.145 181 P CA 1.423 64.457 63.100 -0.111 0.000 0.795 181 P CB -0.116 31.520 31.700 -0.107 0.000 0.775 182 N N -1.271 117.423 118.700 -0.010 0.000 2.230 182 N HA 0.109 4.849 4.740 0.000 0.000 0.202 182 N C 0.275 175.849 175.510 0.108 0.000 1.119 182 N CA 0.043 53.144 53.050 0.085 0.000 0.851 182 N CB 0.222 38.788 38.487 0.132 0.000 0.990 182 N HN 0.229 nan 8.380 nan 0.000 0.497 183 L N 1.351 122.624 121.223 0.083 0.000 2.426 183 L HA 0.124 4.464 4.340 0.000 0.000 0.271 183 L C 1.261 178.258 176.870 0.211 0.000 1.169 183 L CA 0.018 54.925 54.840 0.112 0.000 0.836 183 L CB 0.579 42.688 42.059 0.083 0.000 1.112 183 L HN 0.086 nan 8.230 nan 0.000 0.465 184 T N -2.003 112.619 114.554 0.114 0.000 2.910 184 T HA 0.181 4.531 4.350 0.000 0.000 0.279 184 T C 0.923 175.753 174.700 0.216 0.000 0.989 184 T CA -0.601 61.570 62.100 0.117 0.000 0.968 184 T CB 0.846 69.681 68.868 -0.055 0.000 1.135 184 T HN 0.630 nan 8.240 nan 0.000 0.562 185 N N -0.191 118.612 118.700 0.171 0.000 2.585 185 N HA -0.094 4.646 4.740 0.000 0.000 0.188 185 N C 1.043 176.624 175.510 0.118 0.000 1.102 185 N CA 0.691 53.857 53.050 0.194 0.000 0.920 185 N CB -0.512 38.040 38.487 0.109 0.000 0.963 185 N HN 0.664 nan 8.380 nan 0.000 0.447 186 K N -0.342 120.081 120.400 0.039 0.000 2.432 186 K HA 0.144 4.464 4.320 0.000 0.000 0.196 186 K C -0.214 176.354 176.600 -0.053 0.000 1.038 186 K CA 0.096 56.374 56.287 -0.015 0.000 0.986 186 K CB 0.434 32.900 32.500 -0.057 0.000 0.782 186 K HN 0.036 nan 8.250 nan 0.000 0.485 187 V N 1.359 121.211 119.914 -0.104 0.000 2.509 187 V HA 0.028 4.148 4.120 0.000 0.000 0.284 187 V C 1.190 177.127 176.094 -0.261 0.000 1.047 187 V CA -0.008 62.114 62.300 -0.296 0.000 0.952 187 V CB 1.512 32.943 31.823 -0.655 0.000 0.988 187 V HN 0.342 nan 8.190 nan 0.000 0.469 188 T N 1.345 115.787 114.554 -0.187 0.000 2.978 188 T HA 0.266 4.616 4.350 0.000 0.000 0.248 188 T C 0.580 175.273 174.700 -0.013 0.000 1.018 188 T CA -0.111 61.968 62.100 -0.034 0.000 1.026 188 T CB 0.344 69.213 68.868 0.002 0.000 1.032 188 T HN 0.565 nan 8.240 nan 0.000 0.485 189 R N 0.223 120.661 120.500 -0.102 0.000 2.629 189 R HA 0.590 4.930 4.340 0.000 0.000 0.266 189 R C -2.487 173.769 176.300 -0.073 0.000 1.051 189 R CA -0.614 55.472 56.100 -0.024 0.000 0.895 189 R CB 2.172 32.477 30.300 0.008 0.000 1.246 189 R HN 0.067 nan 8.270 nan 0.000 0.459 190 V N 4.001 123.911 119.914 -0.007 0.000 2.384 190 V HA 0.405 4.525 4.120 0.000 0.000 0.287 190 V C -0.477 175.515 176.094 -0.170 0.000 1.020 190 V CA -0.657 61.631 62.300 -0.021 0.000 0.850 190 V CB 1.575 33.480 31.823 0.137 0.000 0.987 190 V HN 0.649 nan 8.190 nan 0.000 0.436 191 K N 4.248 124.559 120.400 -0.148 0.000 2.367 191 K HA 0.623 4.944 4.320 0.000 0.000 0.263 191 K C -0.994 175.498 176.600 -0.181 0.000 1.000 191 K CA -0.551 55.613 56.287 -0.204 0.000 0.891 191 K CB 2.123 34.570 32.500 -0.089 0.000 1.117 191 K HN 0.444 nan 8.250 nan 0.000 0.443 192 V N 4.916 124.662 119.914 -0.280 0.000 2.481 192 V HA 0.385 4.505 4.120 0.000 0.000 0.286 192 V C 0.106 176.101 176.094 -0.165 0.000 1.042 192 V CA -0.671 61.523 62.300 -0.178 0.000 0.928 192 V CB 1.215 32.951 31.823 -0.146 0.000 0.986 192 V HN 0.660 nan 8.190 nan 0.000 0.462 193 I N 4.691 125.161 120.570 -0.166 0.000 2.411 193 I HA 0.338 4.508 4.170 0.000 0.000 0.284 193 I C -0.595 175.401 176.117 -0.203 0.000 1.012 193 I CA -0.611 60.592 61.300 -0.162 0.000 1.119 193 I CB 1.906 39.827 38.000 -0.132 0.000 1.261 193 I HN 0.289 nan 8.210 nan 0.000 0.448 194 V N 7.322 127.104 119.914 -0.220 0.000 2.406 194 V HA 0.244 4.364 4.120 0.000 0.000 0.272 194 V C 0.189 176.070 176.094 -0.355 0.000 1.043 194 V CA -0.456 61.680 62.300 -0.273 0.000 0.915 194 V CB 1.692 33.347 31.823 -0.279 0.000 0.988 194 V HN 0.522 nan 8.190 nan 0.000 0.466 195 L N 6.036 127.105 121.223 -0.257 0.000 2.281 195 L HA 0.434 4.774 4.340 0.000 0.000 0.285 195 L C -0.202 176.584 176.870 -0.141 0.000 1.074 195 L CA -0.240 54.482 54.840 -0.197 0.000 0.817 195 L CB 0.283 42.275 42.059 -0.112 0.000 1.168 195 L HN 0.683 nan 8.230 nan 0.000 0.434 196 H N 5.275 124.310 119.070 -0.058 0.000 2.661 196 H HA 0.307 4.863 4.556 0.000 0.000 0.290 196 H C -0.362 174.939 175.328 -0.044 0.000 1.082 196 H CA -0.930 55.092 56.048 -0.043 0.000 1.234 196 H CB 0.630 30.366 29.762 -0.044 0.000 1.387 196 H HN 0.559 nan 8.280 nan 0.000 0.476 197 R N 2.360 122.912 120.500 0.086 0.000 2.697 197 R HA 0.032 4.372 4.340 0.000 0.000 0.265 197 R C -0.116 176.198 176.300 0.023 0.000 1.009 197 R CA -0.167 55.953 56.100 0.034 0.000 1.099 197 R CB 0.713 31.028 30.300 0.026 0.000 0.965 197 R HN 0.463 nan 8.270 nan 0.000 0.428 198 L N 2.151 123.377 121.223 0.005 0.000 2.477 198 L HA 0.048 4.388 4.340 0.000 0.000 0.272 198 L C 1.384 178.252 176.870 -0.002 0.000 1.157 198 L CA 0.775 55.613 54.840 -0.002 0.000 0.889 198 L CB 0.619 42.674 42.059 -0.007 0.000 1.158 198 L HN 1.082 nan 8.230 nan 0.000 0.473 199 G N 2.443 111.239 108.800 -0.008 0.000 2.159 199 G HA2 -0.222 3.738 3.960 0.000 0.000 0.256 199 G HA3 -0.222 3.738 3.960 0.000 0.000 0.256 199 G C 0.095 174.989 174.900 -0.010 0.000 0.977 199 G CA -0.122 44.973 45.100 -0.009 0.000 0.652 199 G HN 0.631 nan 8.290 nan 0.000 0.531 200 E N -0.412 119.782 120.200 -0.011 0.000 2.263 200 E HA 0.469 4.819 4.350 0.000 0.000 0.264 200 E C -0.009 176.572 176.600 -0.032 0.000 0.923 200 E CA -1.009 55.384 56.400 -0.012 0.000 0.802 200 E CB 1.504 31.206 29.700 0.002 0.000 1.228 200 E HN 0.158 nan 8.360 nan 0.000 0.417 201 K N 2.085 122.466 120.400 -0.031 0.000 2.412 201 K HA 0.113 4.433 4.320 0.000 0.000 0.281 201 K C -0.339 176.218 176.600 -0.072 0.000 1.027 201 K CA -0.078 56.178 56.287 -0.050 0.000 0.989 201 K CB 0.332 32.813 32.500 -0.031 0.000 0.935 201 K HN 0.414 nan 8.250 nan 0.000 0.475 202 I N 6.035 126.517 120.570 -0.146 0.000 2.556 202 I HA -0.107 4.063 4.170 0.000 0.000 0.284 202 I C 1.125 177.189 176.117 -0.089 0.000 1.114 202 I CA -0.232 60.927 61.300 -0.234 0.000 1.418 202 I CB 0.653 38.385 38.000 -0.448 0.000 1.394 202 I HN 0.664 nan 8.210 nan 0.000 0.552 203 I N 3.575 124.141 120.570 -0.006 0.000 3.366 203 I HA 0.189 4.359 4.170 0.000 0.000 0.267 203 I C 0.819 176.971 176.117 0.058 0.000 1.149 203 I CA 0.812 62.128 61.300 0.027 0.000 1.436 203 I CB -0.358 37.667 38.000 0.042 0.000 1.379 203 I HN 0.485 nan 8.210 nan 0.000 0.460 204 E N 2.075 122.343 120.200 0.112 0.000 2.207 204 E HA 0.506 4.856 4.350 0.000 0.000 0.270 204 E C -0.638 176.077 176.600 0.192 0.000 0.927 204 E CA -0.404 56.070 56.400 0.123 0.000 0.799 204 E CB 2.817 32.580 29.700 0.106 0.000 1.172 204 E HN 0.101 nan 8.360 nan 0.000 0.404 205 K N 0.810 121.294 120.400 0.139 0.000 2.464 205 K HA 0.348 4.669 4.320 0.000 0.000 0.253 205 K C -0.779 175.885 176.600 0.106 0.000 0.933 205 K CA -0.730 55.643 56.287 0.143 0.000 0.801 205 K CB 1.975 34.543 32.500 0.114 0.000 1.271 205 K HN 0.534 nan 8.250 nan 0.000 0.430 206 c N 1.005 119.663 118.600 0.096 0.000 2.550 206 c HA 0.128 4.698 4.570 0.000 0.000 0.406 206 c C 1.694 175.848 174.090 0.106 0.000 1.366 206 c CA 1.643 58.038 56.329 0.111 0.000 1.712 206 c CB -0.999 41.566 42.510 0.091 0.000 2.613 206 c HN 1.124 nan 8.230 nan 0.000 0.608 207 G N 1.448 110.320 108.800 0.120 0.000 2.148 207 G HA2 0.167 4.127 3.960 0.000 0.000 0.254 207 G HA3 0.167 4.127 3.960 0.000 0.000 0.254 207 G C -0.094 174.835 174.900 0.048 0.000 0.981 207 G CA 0.325 45.470 45.100 0.075 0.000 0.670 207 G HN 1.772 nan 8.290 nan 0.000 0.528 208 A N -1.915 120.939 122.820 0.057 0.000 2.593 208 A HA 1.046 5.366 4.320 0.000 0.000 0.290 208 A C 1.444 179.062 177.584 0.055 0.000 1.126 208 A CA 1.152 53.216 52.037 0.045 0.000 0.695 208 A CB 0.669 19.696 19.000 0.045 0.000 1.290 208 A HN 2.171 nan 8.150 nan 0.000 0.414 209 G N 0.707 109.535 108.800 0.047 0.000 2.634 209 G HA2 -0.220 3.740 3.960 0.000 0.000 0.309 209 G HA3 -0.220 3.740 3.960 0.000 0.000 0.309 209 G C 1.568 176.516 174.900 0.081 0.000 1.265 209 G CA 2.033 47.168 45.100 0.058 0.000 0.998 209 G HN 2.383 nan 8.290 nan 0.000 0.551 210 S N -0.078 115.691 115.700 0.115 0.000 2.419 210 S HA 0.052 4.522 4.470 0.000 0.000 0.233 210 S C 2.504 177.230 174.600 0.209 0.000 1.016 210 S CA 1.954 60.269 58.200 0.191 0.000 0.974 210 S CB -0.232 63.094 63.200 0.210 0.000 0.786 210 S HN 0.711 nan 8.310 nan 0.000 0.492 211 L N -0.033 121.285 121.223 0.158 0.000 2.291 211 L HA 0.096 4.436 4.340 0.000 0.000 0.214 211 L C 2.459 179.361 176.870 0.053 0.000 1.120 211 L CA 0.515 55.447 54.840 0.153 0.000 0.799 211 L CB -0.415 41.742 42.059 0.163 0.000 0.925 211 L HN 0.331 nan 8.230 nan 0.000 0.446 212 L N -0.516 120.718 121.223 0.019 0.000 2.162 212 L HA -0.067 4.273 4.340 0.000 0.000 0.205 212 L C 1.943 178.753 176.870 -0.100 0.000 1.086 212 L CA 1.649 56.454 54.840 -0.057 0.000 0.778 212 L CB -0.497 41.550 42.059 -0.021 0.000 0.928 212 L HN 0.101 nan 8.230 nan 0.000 0.446 213 D N -0.362 120.019 120.400 -0.032 0.000 2.117 213 D HA -0.199 4.441 4.640 0.000 0.000 0.197 213 D C 2.159 178.363 176.300 -0.161 0.000 0.987 213 D CA 1.540 55.519 54.000 -0.035 0.000 0.829 213 D CB -0.186 40.672 40.800 0.097 0.000 0.961 213 D HN 0.308 nan 8.370 nan 0.000 0.460 214 L N 1.332 122.408 121.223 -0.246 0.000 2.017 214 L HA -0.149 4.191 4.340 0.000 0.000 0.208 214 L C 2.172 178.802 176.870 -0.400 0.000 1.073 214 L CA 1.888 56.434 54.840 -0.490 0.000 0.745 214 L CB -0.664 41.154 42.059 -0.402 0.000 0.894 214 L HN -0.008 nan 8.230 nan 0.000 0.432 215 E N -0.463 119.411 120.200 -0.544 0.000 2.097 215 E HA -0.316 4.034 4.350 0.000 0.000 0.196 215 E C 2.291 178.581 176.600 -0.517 0.000 1.000 215 E CA 1.681 57.486 56.400 -0.992 0.000 0.804 215 E CB -0.216 28.881 29.700 -1.005 0.000 0.740 215 E HN 0.506 nan 8.360 nan 0.000 0.454 216 K N 0.285 120.489 120.400 -0.327 0.000 2.009 216 K HA -0.181 4.139 4.320 0.000 0.000 0.210 216 K C 2.335 178.806 176.600 -0.216 0.000 1.049 216 K CA 1.690 57.843 56.287 -0.224 0.000 0.929 216 K CB -0.223 32.185 32.500 -0.153 0.000 0.714 216 K HN 0.221 nan 8.250 nan 0.000 0.440 217 L N 0.544 121.638 121.223 -0.214 0.000 2.012 217 L HA -0.224 4.116 4.340 0.000 0.000 0.210 217 L C 2.489 179.241 176.870 -0.197 0.000 1.073 217 L CA 1.109 55.832 54.840 -0.196 0.000 0.748 217 L CB -0.671 41.269 42.059 -0.198 0.000 0.891 217 L HN 0.044 nan 8.230 nan 0.000 0.431 218 V N 0.068 119.887 119.914 -0.158 0.000 2.287 218 V HA -0.298 3.822 4.120 0.000 0.000 0.248 218 V C 2.457 178.492 176.094 -0.098 0.000 1.053 218 V CA 1.906 64.198 62.300 -0.012 0.000 1.027 218 V CB -0.511 31.426 31.823 0.191 0.000 0.646 218 V HN 0.427 nan 8.190 nan 0.000 0.447 219 K N 0.052 120.360 120.400 -0.153 0.000 2.288 219 K HA 0.021 4.341 4.320 0.000 0.000 0.201 219 K C 2.090 178.507 176.600 -0.305 0.000 1.048 219 K CA 1.089 57.280 56.287 -0.161 0.000 0.956 219 K CB -0.289 32.133 32.500 -0.131 0.000 0.746 219 K HN 0.478 nan 8.250 nan 0.000 0.461 220 A N 1.429 124.053 122.820 -0.326 0.000 2.119 220 A HA -0.094 4.227 4.320 0.000 0.000 0.217 220 A C 1.331 178.544 177.584 -0.618 0.000 1.153 220 A CA 1.081 52.879 52.037 -0.400 0.000 0.692 220 A CB -0.008 18.832 19.000 -0.267 0.000 0.799 220 A HN 0.122 nan 8.150 nan 0.000 0.458 221 K N -0.763 119.252 120.400 -0.642 0.000 2.397 221 K HA 0.123 4.443 4.320 0.000 0.000 0.202 221 K C -0.543 175.542 176.600 -0.857 0.000 1.022 221 K CA -0.146 55.663 56.287 -0.798 0.000 1.141 221 K CB 0.134 32.065 32.500 -0.948 0.000 0.857 221 K HN 0.577 nan 8.250 nan 0.000 0.514 222 H N -0.767 118.082 119.070 -0.368 0.000 2.958 222 H HA -0.159 4.397 4.556 0.000 0.000 0.274 222 H C -0.462 174.857 175.328 -0.016 0.000 1.184 222 H CA 0.720 56.661 56.048 -0.178 0.000 1.143 222 H CB -2.327 27.359 29.762 -0.126 0.000 1.297 222 H HN 0.080 nan 8.280 nan 0.000 0.356 223 F N 0.398 120.384 119.950 0.060 0.000 2.377 223 F HA 0.630 5.157 4.527 0.000 0.000 0.328 223 F C 1.231 177.089 175.800 0.097 0.000 1.094 223 F CA -0.634 57.413 58.000 0.078 0.000 1.093 223 F CB 0.739 39.782 39.000 0.072 0.000 1.214 223 F HN 0.158 nan 8.300 nan 0.000 0.518 224 A N 2.264 125.272 122.820 0.313 0.000 2.327 224 A HA 0.573 4.893 4.320 0.000 0.000 0.255 224 A C -1.291 176.476 177.584 0.306 0.000 1.099 224 A CA -0.053 52.124 52.037 0.233 0.000 0.801 224 A CB 0.189 19.279 19.000 0.149 0.000 1.062 224 A HN 0.675 nan 8.150 nan 0.000 0.496 225 F N 0.005 119.999 119.950 0.074 0.000 2.628 225 F HA 0.529 5.056 4.527 0.000 0.000 0.309 225 F C -1.588 174.238 175.800 0.043 0.000 1.108 225 F CA -0.446 57.590 58.000 0.060 0.000 0.971 225 F CB 2.019 41.051 39.000 0.053 0.000 1.279 225 F HN 0.826 nan 8.300 nan 0.000 0.441 226 D N 3.031 123.084 120.400 -0.580 0.000 2.609 226 D HA 0.530 5.170 4.640 0.000 0.000 0.239 226 D C -1.779 174.171 176.300 -0.583 0.000 1.229 226 D CA -0.538 53.258 54.000 -0.339 0.000 0.808 226 D CB 1.735 42.463 40.800 -0.121 0.000 1.448 226 D HN 0.712 nan 8.370 nan 0.000 0.433 227 c N 1.562 120.014 118.600 -0.246 0.000 2.782 227 c HA 0.848 5.418 4.570 0.000 0.000 0.328 227 c C -1.503 172.538 174.090 -0.081 0.000 1.145 227 c CA -0.241 55.976 56.329 -0.186 0.000 1.358 227 c CB 0.714 43.194 42.510 -0.049 0.000 1.841 227 c HN 0.691 nan 8.230 nan 0.000 0.477 228 V N 4.549 124.406 119.914 -0.094 0.000 3.078 228 V HA 0.702 4.822 4.120 0.000 0.000 0.311 228 V C -1.127 174.898 176.094 -0.115 0.000 1.138 228 V CA -0.292 61.964 62.300 -0.074 0.000 1.007 228 V CB 2.503 34.291 31.823 -0.059 0.000 1.045 228 V HN 0.961 nan 8.190 nan 0.000 0.432 229 E N 3.213 123.345 120.200 -0.113 0.000 2.176 229 E HA 0.457 4.807 4.350 0.000 0.000 0.267 229 E C -0.682 175.824 176.600 -0.157 0.000 0.893 229 E CA -0.688 55.588 56.400 -0.206 0.000 0.761 229 E CB 0.995 30.600 29.700 -0.157 0.000 1.133 229 E HN 0.684 nan 8.360 nan 0.000 0.409 230 N N 2.707 121.284 118.700 -0.204 0.000 2.669 230 N HA -0.123 4.617 4.740 0.000 0.000 0.266 230 N C -2.490 172.926 175.510 -0.156 0.000 1.024 230 N CA 0.363 53.314 53.050 -0.165 0.000 0.766 230 N CB -1.066 37.358 38.487 -0.105 0.000 0.898 230 N HN 0.418 nan 8.380 nan 0.000 0.548 231 P HA -0.004 nan 4.420 nan 0.000 0.269 231 P C 0.899 178.103 177.300 -0.160 0.000 1.215 231 P CA -0.087 62.941 63.100 -0.119 0.000 0.780 231 P CB 0.817 32.471 31.700 -0.077 0.000 0.898 232 R N 1.811 122.234 120.500 -0.128 0.000 2.134 232 R HA -0.228 4.112 4.340 0.000 0.000 0.248 232 R C 2.274 178.498 176.300 -0.126 0.000 1.143 232 R CA 2.371 58.355 56.100 -0.193 0.000 0.957 232 R CB -1.203 29.070 30.300 -0.046 0.000 0.867 232 R HN 0.587 nan 8.270 nan 0.000 0.441 233 A N 0.331 123.167 122.820 0.026 0.000 1.972 233 A HA -0.114 4.206 4.320 0.000 0.000 0.219 233 A C 2.326 179.862 177.584 -0.080 0.000 1.169 233 A CA 1.464 53.574 52.037 0.122 0.000 0.635 233 A CB -0.311 18.844 19.000 0.258 0.000 0.810 233 A HN 0.155 nan 8.150 nan 0.000 0.446 234 V N -0.596 119.122 119.914 -0.327 0.000 2.407 234 V HA -0.146 3.974 4.120 0.000 0.000 0.245 234 V C 2.415 178.366 176.094 -0.238 0.000 1.041 234 V CA 1.608 63.647 62.300 -0.435 0.000 1.040 234 V CB -0.557 30.942 31.823 -0.539 0.000 0.671 234 V HN 0.600 nan 8.190 nan 0.000 0.455 235 L N -0.529 120.538 121.223 -0.260 0.000 2.083 235 L HA -0.105 4.235 4.340 0.000 0.000 0.209 235 L C 2.098 178.837 176.870 -0.220 0.000 1.083 235 L CA 2.073 56.751 54.840 -0.270 0.000 0.752 235 L CB -0.647 41.180 42.059 -0.387 0.000 0.899 235 L HN 0.226 nan 8.230 nan 0.000 0.433 236 F N -1.299 118.624 119.950 -0.045 0.000 2.234 236 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 236 F C 2.118 177.908 175.800 -0.017 0.000 1.087 236 F CA 0.742 58.729 58.000 -0.021 0.000 1.340 236 F CB -0.719 38.277 39.000 -0.006 0.000 1.031 236 F HN 0.088 nan 8.300 nan 0.000 0.500 237 L N -0.285 121.017 121.223 0.132 0.000 2.027 237 L HA -0.167 4.173 4.340 0.000 0.000 0.206 237 L C 2.305 179.203 176.870 0.046 0.000 1.074 237 L CA 1.591 56.480 54.840 0.081 0.000 0.745 237 L CB -1.103 40.980 42.059 0.040 0.000 0.898 237 L HN 0.071 nan 8.230 nan 0.000 0.433 238 L N -1.766 119.457 121.223 0.001 0.000 2.042 238 L HA -0.325 4.015 4.340 0.000 0.000 0.210 238 L C 2.616 179.497 176.870 0.018 0.000 1.076 238 L CA 1.472 56.307 54.840 -0.007 0.000 0.749 238 L CB -0.966 41.068 42.059 -0.041 0.000 0.893 238 L HN 0.354 nan 8.230 nan 0.000 0.432 239 c N -1.200 117.423 118.600 0.039 0.000 2.440 239 c HA -0.147 4.423 4.570 0.000 0.000 0.278 239 c C 3.322 177.456 174.090 0.074 0.000 1.295 239 c CA 1.143 57.511 56.329 0.066 0.000 1.738 239 c CB -0.667 41.916 42.510 0.123 0.000 1.987 239 c HN 0.577 nan 8.230 nan 0.000 0.492 240 S N 0.705 116.457 115.700 0.086 0.000 2.383 240 S HA -0.186 4.284 4.470 0.000 0.000 0.229 240 S C 1.324 175.948 174.600 0.041 0.000 1.030 240 S CA 1.819 60.057 58.200 0.063 0.000 1.002 240 S CB -0.394 62.843 63.200 0.061 0.000 0.829 240 S HN 0.579 nan 8.310 nan 0.000 0.467 241 D N 0.813 121.234 120.400 0.036 0.000 2.340 241 D HA 0.103 4.743 4.640 0.000 0.000 0.220 241 D C 0.559 176.871 176.300 0.020 0.000 1.039 241 D CA 0.353 54.367 54.000 0.024 0.000 0.866 241 D CB -0.208 40.604 40.800 0.020 0.000 0.913 241 D HN 0.606 nan 8.370 nan 0.000 0.523 242 N N 0.118 118.832 118.700 0.024 0.000 2.805 242 N HA 0.022 4.762 4.740 0.000 0.000 0.216 242 N C -2.292 173.232 175.510 0.024 0.000 1.447 242 N CA -0.751 52.310 53.050 0.019 0.000 0.785 242 N CB 1.175 39.669 38.487 0.013 0.000 1.458 242 N HN -0.246 nan 8.380 nan 0.000 0.547 243 P HA -0.119 nan 4.420 nan 0.000 0.223 243 P C 0.097 177.414 177.300 0.029 0.000 1.144 243 P CA 1.165 64.287 63.100 0.036 0.000 0.783 243 P CB 0.094 31.812 31.700 0.031 0.000 0.771 244 N N -0.619 118.093 118.700 0.020 0.000 2.336 244 N HA 0.183 4.923 4.740 0.000 0.000 0.189 244 N C 0.600 176.118 175.510 0.013 0.000 1.113 244 N CA -0.442 52.618 53.050 0.016 0.000 0.858 244 N CB 0.082 38.576 38.487 0.012 0.000 0.970 244 N HN 0.105 nan 8.380 nan 0.000 0.471 245 A N 1.291 124.118 122.820 0.012 0.000 2.483 245 A HA 0.027 4.347 4.320 0.000 0.000 0.238 245 A C 1.430 179.017 177.584 0.005 0.000 1.070 245 A CA -0.171 51.870 52.037 0.006 0.000 0.770 245 A CB 0.364 19.365 19.000 0.003 0.000 1.008 245 A HN 0.311 nan 8.150 nan 0.000 0.497 246 R N 0.358 120.858 120.500 -0.001 0.000 2.120 246 R HA -0.156 4.184 4.340 0.000 0.000 0.234 246 R C 0.911 177.207 176.300 -0.006 0.000 1.123 246 R CA 2.055 58.154 56.100 -0.002 0.000 0.975 246 R CB -0.152 30.144 30.300 -0.006 0.000 0.866 246 R HN 0.856 nan 8.270 nan 0.000 0.446 247 E N -0.622 119.570 120.200 -0.014 0.000 2.472 247 E HA -0.098 4.252 4.350 0.000 0.000 0.200 247 E C 1.137 177.719 176.600 -0.030 0.000 1.046 247 E CA 0.786 57.169 56.400 -0.028 0.000 0.871 247 E CB 0.097 29.773 29.700 -0.040 0.000 0.806 247 E HN 0.383 nan 8.360 nan 0.000 0.533 248 c N 0.203 118.800 118.600 -0.004 0.000 3.038 248 c HA 0.248 4.818 4.570 0.000 0.000 0.279 248 c C 1.058 175.178 174.090 0.050 0.000 1.276 248 c CA -0.929 55.416 56.329 0.026 0.000 1.697 248 c CB -1.083 41.454 42.510 0.045 0.000 2.032 248 c HN 0.249 nan 8.230 nan 0.000 0.636 249 R N 1.875 122.394 120.500 0.031 0.000 2.502 249 R HA 0.224 4.564 4.340 0.000 0.000 0.292 249 R C -0.558 175.772 176.300 0.049 0.000 0.998 249 R CA 0.365 56.486 56.100 0.034 0.000 1.056 249 R CB 0.189 30.502 30.300 0.021 0.000 0.939 249 R HN 0.467 nan 8.270 nan 0.000 0.411 250 L N 3.797 125.053 121.223 0.055 0.000 2.399 250 L HA 0.368 4.708 4.340 0.000 0.000 0.266 250 L C 0.862 177.757 176.870 0.042 0.000 1.114 250 L CA -0.591 54.286 54.840 0.062 0.000 0.804 250 L CB 1.386 43.478 42.059 0.055 0.000 1.146 250 L HN 0.788 nan 8.230 nan 0.000 0.451 251 A N 0.000 122.846 122.820 0.043 0.000 2.254 251 A HA 0.000 4.320 4.320 0.000 0.000 0.244 251 A CA 0.000 52.055 52.037 0.030 0.000 0.836 251 A CB 0.000 19.018 19.000 0.031 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486