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 1ii2_1_B DATA FIRST_RESID 2 DATA SEQUENCE PPTIHRNLLS PELVQWALKI EKDSRLTARG ALAVMSYAKT GRSPLDKRIV DATA SEQUENCE DTDDVRENVD WGKVNMKLSE ESFARVRKIA KEFLDTREHL FVVDCFAGHD DATA SEQUENCE ERYRLKVRVF TTRPYHALFM RDMLIVPTPE ELATFGEPDY VIYNAGECKA DATA SEQUENCE DPSIPGLTST TCVALNFKTR EQVILGTEYA GEMKKGILTV MFELMPQMNH DATA SEQUENCE LCMHASANVG KQGDVTVFFG LSGTGKTTLS ADPHRNLIGD DEHVWTDRGV DATA SEQUENCE FNIEGGCYAK AIGLNPKTEK DIYDAVRFGA VAENCVLDKR TGEIDFYDES DATA SEQUENCE ICKNTRVAYP LSHIEGALSK AIAGHPKNVI FLTNDAFGVM PPVARLTSAQ DATA SEQUENCE AMFWFVMGYT ANVPXXXXXX XXTARPIFSS CFGGPFLVRH ATFYGEQLAE DATA SEQUENCE KMQKHNSRVW LLNTGYAGGR ADRGAKRMPL RVTRAIIDAI HDGTLDRTEY DATA SEQUENCE EEYPGWGLHI PKYVAKVPEH LLNPRKAWKD VRQFNETSKE LVAMFQESFS DATA SEQUENCE ARFAAKASQE MKSAVPRYVE FA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.206 177.300 -0.156 0.000 1.155 2 P CA 0.000 63.030 63.100 -0.116 0.000 0.800 2 P CB 0.000 31.641 31.700 -0.099 0.000 0.726 3 P HA 0.196 nan 4.420 nan 0.000 0.271 3 P C -0.746 176.394 177.300 -0.266 0.000 1.218 3 P CA 0.070 63.026 63.100 -0.242 0.000 0.780 3 P CB 0.526 32.087 31.700 -0.231 0.000 0.901 4 T N 3.057 117.401 114.554 -0.350 0.000 2.749 4 T HA 0.341 4.691 4.350 -0.001 0.000 0.295 4 T C 0.566 174.914 174.700 -0.587 0.000 0.936 4 T CA -0.122 61.750 62.100 -0.380 0.000 1.060 4 T CB -0.152 68.548 68.868 -0.280 0.000 0.904 4 T HN 0.224 nan 8.240 nan 0.000 0.500 5 I N 4.572 124.831 120.570 -0.518 0.000 2.315 5 I HA 0.231 4.401 4.170 -0.001 0.000 0.291 5 I C 0.294 176.043 176.117 -0.613 0.000 1.006 5 I CA -0.766 60.240 61.300 -0.490 0.000 1.265 5 I CB 0.668 38.536 38.000 -0.219 0.000 1.387 5 I HN 0.510 nan 8.210 nan 0.000 0.475 6 H N 7.130 125.991 119.070 -0.350 0.000 2.623 6 H HA 0.405 4.961 4.556 -0.001 0.000 0.299 6 H C -0.476 174.783 175.328 -0.115 0.000 1.052 6 H CA -0.574 55.323 56.048 -0.252 0.000 1.231 6 H CB 0.745 30.239 29.762 -0.445 0.000 1.389 6 H HN 0.411 nan 8.280 nan 0.000 0.469 7 R N 2.868 123.369 120.500 0.001 0.000 2.229 7 R HA 0.139 4.478 4.340 -0.001 0.000 0.328 7 R C 0.150 176.436 176.300 -0.023 0.000 1.009 7 R CA -0.781 55.298 56.100 -0.035 0.000 0.864 7 R CB 0.791 31.051 30.300 -0.065 0.000 1.085 7 R HN 0.624 nan 8.270 nan 0.000 0.453 8 N N 2.344 121.008 118.700 -0.060 0.000 2.688 8 N HA -0.206 4.533 4.740 -0.001 0.000 0.258 8 N C -0.348 175.162 175.510 0.001 0.000 1.016 8 N CA 0.788 53.797 53.050 -0.069 0.000 0.747 8 N CB -0.842 37.568 38.487 -0.128 0.000 0.895 8 N HN 0.541 nan 8.380 nan 0.000 0.543 9 L N 0.180 121.440 121.223 0.061 0.000 2.464 9 L HA 0.220 4.560 4.340 -0.001 0.000 0.264 9 L C 1.475 178.383 176.870 0.064 0.000 1.199 9 L CA -0.370 54.531 54.840 0.101 0.000 0.818 9 L CB 0.302 42.470 42.059 0.181 0.000 1.102 9 L HN 0.087 nan 8.230 nan 0.000 0.473 10 L N 0.678 121.947 121.223 0.077 0.000 2.453 10 L HA 0.107 4.446 4.340 -0.001 0.000 0.261 10 L C 1.600 178.508 176.870 0.062 0.000 1.179 10 L CA -0.175 54.703 54.840 0.063 0.000 0.813 10 L CB 0.920 43.026 42.059 0.079 0.000 1.110 10 L HN 0.692 nan 8.230 nan 0.000 0.466 11 S N 1.636 117.361 115.700 0.041 0.000 2.365 11 S HA -0.110 4.360 4.470 -0.001 0.000 0.225 11 S C -0.753 173.868 174.600 0.034 0.000 1.039 11 S CA 1.725 59.922 58.200 -0.004 0.000 1.033 11 S CB -0.976 62.196 63.200 -0.048 0.000 0.887 11 S HN 0.703 nan 8.310 nan 0.000 0.447 12 P HA -0.103 nan 4.420 nan 0.000 0.218 12 P C 0.914 178.313 177.300 0.166 0.000 1.149 12 P CA 1.139 64.422 63.100 0.305 0.000 0.817 12 P CB -0.033 31.858 31.700 0.318 0.000 0.785 13 E N -0.232 120.047 120.200 0.132 0.000 2.106 13 E HA -0.063 4.286 4.350 -0.001 0.000 0.192 13 E C 2.259 178.974 176.600 0.193 0.000 0.984 13 E CA 0.688 57.175 56.400 0.145 0.000 0.806 13 E CB -0.457 29.354 29.700 0.186 0.000 0.750 13 E HN 0.248 nan 8.360 nan 0.000 0.458 14 L N 0.348 121.647 121.223 0.127 0.000 2.109 14 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 14 L C 2.403 179.289 176.870 0.027 0.000 1.086 14 L CA 0.514 55.388 54.840 0.056 0.000 0.760 14 L CB -0.262 41.774 42.059 -0.038 0.000 0.910 14 L HN 0.048 nan 8.230 nan 0.000 0.437 15 V N -0.288 119.637 119.914 0.018 0.000 2.343 15 V HA -0.319 3.801 4.120 -0.001 0.000 0.247 15 V C 2.475 178.582 176.094 0.022 0.000 1.051 15 V CA 1.741 64.048 62.300 0.011 0.000 1.036 15 V CB -0.536 31.309 31.823 0.037 0.000 0.654 15 V HN 0.503 nan 8.190 nan 0.000 0.451 16 Q N -1.575 118.229 119.800 0.008 0.000 2.096 16 Q HA -0.265 4.075 4.340 -0.001 0.000 0.204 16 Q C 2.134 178.022 176.000 -0.187 0.000 0.982 16 Q CA 2.318 58.056 55.803 -0.107 0.000 0.850 16 Q CB -0.266 28.363 28.738 -0.182 0.000 0.901 16 Q HN 0.744 nan 8.270 nan 0.000 0.422 17 W N 0.334 121.581 121.300 -0.089 0.000 2.388 17 W HA -0.130 4.529 4.660 -0.001 0.000 0.294 17 W C 2.524 178.972 176.519 -0.119 0.000 1.212 17 W CA 0.964 58.234 57.345 -0.125 0.000 1.271 17 W CB -0.189 29.159 29.460 -0.186 0.000 1.126 17 W HN 0.170 nan 8.180 nan 0.000 0.535 18 A N 0.116 122.986 122.820 0.084 0.000 1.877 18 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 18 A C 1.917 179.525 177.584 0.040 0.000 1.186 18 A CA 1.574 53.635 52.037 0.040 0.000 0.620 18 A CB -1.070 17.938 19.000 0.013 0.000 0.822 18 A HN 0.291 nan 8.150 nan 0.000 0.443 19 L N -0.847 120.383 121.223 0.011 0.000 2.131 19 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 19 L C 2.637 179.506 176.870 -0.001 0.000 1.092 19 L CA 1.924 56.763 54.840 -0.002 0.000 0.759 19 L CB -0.391 41.656 42.059 -0.020 0.000 0.903 19 L HN 0.500 nan 8.230 nan 0.000 0.435 20 K N 1.101 121.492 120.400 -0.016 0.000 2.076 20 K HA -0.100 4.220 4.320 -0.001 0.000 0.204 20 K C 1.935 178.585 176.600 0.084 0.000 1.051 20 K CA 1.250 57.530 56.287 -0.013 0.000 0.949 20 K CB 0.129 32.545 32.500 -0.140 0.000 0.726 20 K HN 0.438 nan 8.250 nan 0.000 0.443 21 I N -2.439 118.227 120.570 0.159 0.000 4.070 21 I HA 0.208 4.378 4.170 -0.001 0.000 0.328 21 I C -0.523 175.686 176.117 0.153 0.000 1.298 21 I CA -0.254 61.163 61.300 0.195 0.000 1.173 21 I CB 0.367 38.550 38.000 0.306 0.000 1.051 21 I HN -0.104 nan 8.210 nan 0.000 0.409 22 E N 2.640 122.913 120.200 0.121 0.000 2.014 22 E HA 0.269 4.619 4.350 -0.001 0.000 0.275 22 E C 1.162 177.821 176.600 0.097 0.000 0.997 22 E CA 0.023 56.493 56.400 0.116 0.000 0.804 22 E CB 1.607 31.364 29.700 0.095 0.000 1.090 22 E HN 0.340 nan 8.360 nan 0.000 0.401 23 K N 3.085 123.552 120.400 0.111 0.000 2.077 23 K HA -0.217 4.103 4.320 -0.001 0.000 0.213 23 K C 1.098 177.747 176.600 0.082 0.000 1.051 23 K CA 2.026 58.368 56.287 0.092 0.000 0.929 23 K CB -0.429 32.128 32.500 0.095 0.000 0.715 23 K HN 0.377 nan 8.250 nan 0.000 0.451 24 D N -0.013 120.452 120.400 0.109 0.000 2.325 24 D HA 0.119 4.758 4.640 -0.001 0.000 0.225 24 D C -0.379 175.916 176.300 -0.009 0.000 1.096 24 D CA 0.089 54.124 54.000 0.059 0.000 0.844 24 D CB 0.329 41.183 40.800 0.090 0.000 0.925 24 D HN 0.314 nan 8.370 nan 0.000 0.513 25 S N 0.353 116.049 115.700 -0.008 0.000 2.562 25 S HA 0.524 4.993 4.470 -0.001 0.000 0.275 25 S C 0.496 175.079 174.600 -0.029 0.000 1.281 25 S CA -0.671 57.500 58.200 -0.047 0.000 1.045 25 S CB 1.843 65.018 63.200 -0.042 0.000 0.962 25 S HN 0.285 nan 8.310 nan 0.000 0.503 26 R N 1.771 122.246 120.500 -0.042 0.000 2.752 26 R HA 0.632 4.971 4.340 -0.001 0.000 0.271 26 R C -1.804 174.484 176.300 -0.021 0.000 1.026 26 R CA -1.037 55.049 56.100 -0.024 0.000 0.901 26 R CB -0.211 30.075 30.300 -0.023 0.000 1.243 26 R HN 0.527 nan 8.270 nan 0.000 0.463 27 L N 1.774 122.996 121.223 -0.001 0.000 2.334 27 L HA 0.615 4.954 4.340 -0.001 0.000 0.277 27 L C 1.135 178.007 176.870 0.003 0.000 1.075 27 L CA -0.620 54.230 54.840 0.017 0.000 0.804 27 L CB 1.912 44.001 42.059 0.049 0.000 1.174 27 L HN 1.125 nan 8.230 nan 0.000 0.438 28 T N -1.058 113.498 114.554 0.004 0.000 2.824 28 T HA 0.345 4.695 4.350 -0.001 0.000 0.277 28 T C 1.204 175.908 174.700 0.007 0.000 0.975 28 T CA -0.111 61.981 62.100 -0.013 0.000 0.966 28 T CB 1.376 70.226 68.868 -0.030 0.000 1.054 28 T HN 0.628 nan 8.240 nan 0.000 0.533 29 A N 0.229 123.050 122.820 0.001 0.000 2.076 29 A HA -0.027 4.292 4.320 -0.001 0.000 0.220 29 A C 2.314 179.911 177.584 0.021 0.000 1.160 29 A CA 0.991 53.035 52.037 0.012 0.000 0.653 29 A CB -0.650 18.360 19.000 0.016 0.000 0.801 29 A HN 0.826 nan 8.150 nan 0.000 0.455 30 R N -2.025 118.489 120.500 0.024 0.000 2.393 30 R HA 0.269 4.609 4.340 -0.001 0.000 0.244 30 R C 1.146 177.496 176.300 0.083 0.000 0.920 30 R CA 0.520 56.640 56.100 0.034 0.000 1.076 30 R CB 0.251 30.554 30.300 0.006 0.000 1.119 30 R HN 0.631 nan 8.270 nan 0.000 0.524 31 G N 0.543 109.406 108.800 0.106 0.000 2.175 31 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.244 31 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.244 31 G C 0.275 175.292 174.900 0.195 0.000 0.982 31 G CA -0.038 45.199 45.100 0.228 0.000 0.641 31 G HN 0.474 nan 8.290 nan 0.000 0.527 32 A N -0.184 122.688 122.820 0.086 0.000 2.425 32 A HA 0.661 4.981 4.320 -0.001 0.000 0.242 32 A C 0.352 177.938 177.584 0.003 0.000 1.077 32 A CA 0.339 52.395 52.037 0.031 0.000 0.781 32 A CB 0.691 19.711 19.000 0.033 0.000 1.020 32 A HN 1.484 nan 8.150 nan 0.000 0.494 33 L N 2.509 123.714 121.223 -0.031 0.000 2.268 33 L HA 0.567 4.907 4.340 -0.001 0.000 0.289 33 L C 0.477 177.303 176.870 -0.072 0.000 1.064 33 L CA 0.128 54.941 54.840 -0.044 0.000 0.824 33 L CB 0.312 42.339 42.059 -0.053 0.000 1.202 33 L HN 0.706 nan 8.230 nan 0.000 0.433 34 A N 5.881 128.651 122.820 -0.083 0.000 2.309 34 A HA 0.648 4.967 4.320 -0.001 0.000 0.290 34 A C -0.292 177.184 177.584 -0.180 0.000 1.206 34 A CA 0.102 52.066 52.037 -0.121 0.000 0.850 34 A CB 0.330 19.269 19.000 -0.102 0.000 1.118 34 A HN 1.032 nan 8.150 nan 0.000 0.523 35 V N 0.672 120.417 119.914 -0.282 0.000 3.167 35 V HA 0.907 5.026 4.120 -0.001 0.000 0.310 35 V C -0.526 175.319 176.094 -0.416 0.000 1.207 35 V CA -1.136 60.920 62.300 -0.406 0.000 1.059 35 V CB 1.941 33.304 31.823 -0.767 0.000 1.079 35 V HN 1.158 nan 8.190 nan 0.000 0.446 36 M N 1.057 120.368 119.600 -0.481 0.000 2.518 36 M HA 0.646 5.125 4.480 -0.001 0.000 0.300 36 M C 0.108 176.074 176.300 -0.557 0.000 1.175 36 M CA -0.022 54.983 55.300 -0.491 0.000 0.890 36 M CB 2.173 34.449 32.600 -0.541 0.000 1.710 36 M HN 0.834 nan 8.290 nan 0.000 0.453 37 S N -0.023 115.517 115.700 -0.268 0.000 2.556 37 S HA 0.274 4.744 4.470 -0.001 0.000 0.216 37 S C 0.334 174.981 174.600 0.077 0.000 0.970 37 S CA -0.111 58.102 58.200 0.021 0.000 0.912 37 S CB -0.825 62.527 63.200 0.253 0.000 0.790 37 S HN 0.916 nan 8.310 nan 0.000 0.504 38 Y N 0.603 120.958 120.300 0.091 0.000 2.904 38 Y HA -0.449 4.100 4.550 -0.001 0.000 0.466 38 Y C 2.272 178.211 175.900 0.064 0.000 1.202 38 Y CA 0.232 58.373 58.100 0.068 0.000 2.491 38 Y CB -1.954 36.546 38.460 0.067 0.000 1.237 38 Y HN 0.255 nan 8.280 nan 0.000 0.633 39 A N 0.514 123.492 122.820 0.264 0.000 1.894 39 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 39 A C 0.869 178.515 177.584 0.103 0.000 1.237 39 A CA 2.304 54.427 52.037 0.142 0.000 0.660 39 A CB -0.577 18.489 19.000 0.110 0.000 0.835 39 A HN 0.339 nan 8.150 nan 0.000 0.461 40 K N 0.552 121.024 120.400 0.120 0.000 2.248 40 K HA 0.312 4.631 4.320 -0.001 0.000 0.281 40 K C 0.238 176.888 176.600 0.082 0.000 1.054 40 K CA 0.636 56.971 56.287 0.079 0.000 0.903 40 K CB 0.970 33.531 32.500 0.102 0.000 1.077 40 K HN 0.510 nan 8.250 nan 0.000 0.474 41 T N -1.173 113.361 114.554 -0.033 0.000 3.182 41 T HA 0.366 4.715 4.350 -0.001 0.000 0.277 41 T C 0.598 175.036 174.700 -0.437 0.000 1.013 41 T CA -0.430 61.640 62.100 -0.050 0.000 0.900 41 T CB 0.447 69.308 68.868 -0.011 0.000 1.098 41 T HN 0.545 nan 8.240 nan 0.000 0.543 42 G N 0.401 108.745 108.800 -0.762 0.000 2.600 42 G HA2 0.568 4.527 3.960 -0.001 0.000 0.293 42 G HA3 0.568 4.527 3.960 -0.001 0.000 0.293 42 G C -1.308 173.127 174.900 -0.774 0.000 1.408 42 G CA -1.247 43.164 45.100 -1.150 0.000 0.782 42 G HN 0.266 nan 8.290 nan 0.000 0.482 43 R N -0.542 119.740 120.500 -0.363 0.000 2.774 43 R HA 0.465 4.805 4.340 -0.001 0.000 0.269 43 R C -0.263 176.035 176.300 -0.003 0.000 1.068 43 R CA 0.054 56.166 56.100 0.021 0.000 1.180 43 R CB 0.668 31.071 30.300 0.171 0.000 1.077 43 R HN 0.301 nan 8.270 nan 0.000 0.513 44 S N 2.617 118.348 115.700 0.052 0.000 2.080 44 S HA 0.146 4.616 4.470 -0.001 0.000 0.162 44 S C -1.688 172.935 174.600 0.037 0.000 1.618 44 S CA -1.079 57.141 58.200 0.032 0.000 1.200 44 S CB 1.147 64.373 63.200 0.043 0.000 1.135 44 S HN 0.564 nan 8.310 nan 0.000 0.455 45 P HA -0.139 nan 4.420 nan 0.000 0.217 45 P C 1.228 178.533 177.300 0.010 0.000 1.148 45 P CA 0.977 64.078 63.100 0.003 0.000 0.828 45 P CB 0.081 31.758 31.700 -0.039 0.000 0.783 46 L N -0.237 120.992 121.223 0.010 0.000 2.275 46 L HA -0.074 4.265 4.340 -0.001 0.000 0.215 46 L C 1.630 178.517 176.870 0.028 0.000 1.119 46 L CA 1.260 56.109 54.840 0.014 0.000 0.790 46 L CB -0.640 41.425 42.059 0.009 0.000 0.919 46 L HN -0.049 nan 8.230 nan 0.000 0.443 47 D N -0.508 119.914 120.400 0.037 0.000 2.363 47 D HA 0.028 4.667 4.640 -0.001 0.000 0.214 47 D C 0.642 176.982 176.300 0.067 0.000 1.093 47 D CA 0.158 54.187 54.000 0.048 0.000 0.837 47 D CB 0.500 41.327 40.800 0.045 0.000 0.948 47 D HN 0.200 nan 8.370 nan 0.000 0.507 48 K N 1.543 121.985 120.400 0.069 0.000 2.218 48 K HA 0.188 4.508 4.320 -0.001 0.000 0.276 48 K C -0.181 176.483 176.600 0.106 0.000 1.022 48 K CA -0.214 56.126 56.287 0.089 0.000 0.946 48 K CB 0.873 33.420 32.500 0.078 0.000 1.000 48 K HN -0.262 nan 8.250 nan 0.000 0.468 49 R N 3.539 124.116 120.500 0.130 0.000 2.740 49 R HA 0.475 4.814 4.340 -0.001 0.000 0.273 49 R C -0.906 175.501 176.300 0.178 0.000 0.998 49 R CA -0.909 55.288 56.100 0.162 0.000 0.900 49 R CB 1.312 31.705 30.300 0.156 0.000 1.223 49 R HN 0.550 nan 8.270 nan 0.000 0.466 50 I N 2.312 123.039 120.570 0.261 0.000 2.389 50 I HA 0.243 4.413 4.170 -0.001 0.000 0.288 50 I C 0.396 176.701 176.117 0.313 0.000 0.999 50 I CA -1.031 60.439 61.300 0.283 0.000 1.129 50 I CB 1.744 39.953 38.000 0.348 0.000 1.288 50 I HN 0.213 nan 8.210 nan 0.000 0.444 51 V N 5.114 125.107 119.914 0.132 0.000 2.673 51 V HA -0.059 4.060 4.120 -0.001 0.000 0.303 51 V C 0.769 176.985 176.094 0.204 0.000 1.046 51 V CA -0.098 62.243 62.300 0.068 0.000 1.126 51 V CB 0.541 32.245 31.823 -0.200 0.000 0.934 51 V HN 0.688 nan 8.190 nan 0.000 0.487 52 D N 3.924 124.398 120.400 0.124 0.000 2.600 52 D HA 0.097 4.736 4.640 -0.001 0.000 0.226 52 D C 0.521 176.883 176.300 0.103 0.000 1.119 52 D CA -0.126 53.933 54.000 0.098 0.000 1.051 52 D CB -0.158 40.568 40.800 -0.124 0.000 1.106 52 D HN 0.771 nan 8.370 nan 0.000 0.491 53 T N -1.065 113.585 114.554 0.160 0.000 2.875 53 T HA 0.222 4.571 4.350 -0.001 0.000 0.284 53 T C 1.086 175.857 174.700 0.119 0.000 0.995 53 T CA -0.925 61.243 62.100 0.113 0.000 1.060 53 T CB 1.645 70.575 68.868 0.103 0.000 0.967 53 T HN -0.039 nan 8.240 nan 0.000 0.476 54 D N 1.640 122.088 120.400 0.080 0.000 2.190 54 D HA -0.168 4.471 4.640 -0.001 0.000 0.200 54 D C 1.843 178.181 176.300 0.064 0.000 0.992 54 D CA 1.566 55.606 54.000 0.068 0.000 0.854 54 D CB -0.133 40.695 40.800 0.046 0.000 0.936 54 D HN 0.870 nan 8.370 nan 0.000 0.462 55 D N 0.923 121.360 120.400 0.063 0.000 2.218 55 D HA -0.140 4.500 4.640 -0.001 0.000 0.204 55 D C 1.913 178.224 176.300 0.018 0.000 0.976 55 D CA 1.360 55.387 54.000 0.044 0.000 0.853 55 D CB -0.274 40.559 40.800 0.055 0.000 0.939 55 D HN 0.368 nan 8.370 nan 0.000 0.481 56 V N -3.606 116.331 119.914 0.037 0.000 3.562 56 V HA 0.296 4.415 4.120 -0.001 0.000 0.270 56 V C 2.437 178.549 176.094 0.030 0.000 1.418 56 V CA 0.144 62.424 62.300 -0.034 0.000 1.033 56 V CB -0.256 31.492 31.823 -0.125 0.000 0.820 56 V HN -0.025 nan 8.190 nan 0.000 0.441 57 R N 1.630 122.236 120.500 0.178 0.000 2.134 57 R HA -0.280 4.060 4.340 -0.001 0.000 0.248 57 R C 2.280 178.747 176.300 0.279 0.000 1.143 57 R CA 3.268 59.586 56.100 0.362 0.000 0.957 57 R CB -0.509 29.954 30.300 0.271 0.000 0.867 57 R HN 0.728 nan 8.270 nan 0.000 0.441 58 E N 0.516 120.785 120.200 0.115 0.000 2.150 58 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 58 E C 1.507 178.092 176.600 -0.026 0.000 0.985 58 E CA 1.480 57.915 56.400 0.058 0.000 0.814 58 E CB -0.522 29.192 29.700 0.023 0.000 0.752 58 E HN 0.533 nan 8.360 nan 0.000 0.466 59 N N -0.354 118.281 118.700 -0.108 0.000 2.405 59 N HA 0.048 4.787 4.740 -0.001 0.000 0.175 59 N C 0.325 175.646 175.510 -0.315 0.000 1.051 59 N CA 0.245 53.165 53.050 -0.217 0.000 0.899 59 N CB 0.726 39.047 38.487 -0.276 0.000 1.000 59 N HN 0.290 nan 8.380 nan 0.000 0.451 60 V N 2.371 122.032 119.914 -0.421 0.000 2.572 60 V HA -0.052 4.067 4.120 -0.001 0.000 0.291 60 V C 0.321 175.966 176.094 -0.749 0.000 1.039 60 V CA -0.318 61.535 62.300 -0.744 0.000 1.055 60 V CB 0.861 31.854 31.823 -1.383 0.000 0.969 60 V HN 0.086 nan 8.190 nan 0.000 0.482 61 D N 5.463 125.566 120.400 -0.494 0.000 2.508 61 D HA 0.122 4.762 4.640 -0.001 0.000 0.224 61 D C -0.211 175.941 176.300 -0.247 0.000 1.171 61 D CA -0.333 53.512 54.000 -0.258 0.000 1.006 61 D CB 0.003 40.723 40.800 -0.134 0.000 1.073 61 D HN 0.433 nan 8.370 nan 0.000 0.513 62 W N 2.872 124.164 121.300 -0.013 0.000 2.210 62 W HA 0.445 5.105 4.660 -0.001 0.000 0.330 62 W C 1.296 177.796 176.519 -0.032 0.000 1.334 62 W CA 0.138 57.473 57.345 -0.017 0.000 1.227 62 W CB 1.069 30.523 29.460 -0.011 0.000 1.178 62 W HN 0.477 nan 8.180 nan 0.000 0.560 63 G N 1.016 109.942 108.800 0.210 0.000 2.552 63 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.137 63 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.137 63 G C 0.284 175.215 174.900 0.051 0.000 1.135 63 G CA -0.351 44.800 45.100 0.085 0.000 1.047 63 G HN 0.370 nan 8.290 nan 0.000 0.501 64 K N -0.259 120.137 120.400 -0.006 0.000 2.148 64 K HA 0.105 4.424 4.320 -0.001 0.000 0.204 64 K C 2.195 178.781 176.600 -0.024 0.000 1.050 64 K CA 1.898 58.174 56.287 -0.019 0.000 0.942 64 K CB -0.155 32.317 32.500 -0.047 0.000 0.724 64 K HN 0.191 nan 8.250 nan 0.000 0.446 65 V N 1.257 121.143 119.914 -0.046 0.000 2.436 65 V HA -0.043 4.077 4.120 -0.001 0.000 0.240 65 V C 0.462 176.551 176.094 -0.007 0.000 1.040 65 V CA 0.712 62.971 62.300 -0.067 0.000 1.052 65 V CB -0.158 31.579 31.823 -0.142 0.000 0.707 65 V HN 0.268 nan 8.190 nan 0.000 0.469 66 N N 1.732 120.442 118.700 0.016 0.000 2.439 66 N HA 0.465 5.204 4.740 -0.001 0.000 0.249 66 N C -0.777 174.940 175.510 0.346 0.000 1.003 66 N CA 0.251 53.358 53.050 0.094 0.000 0.942 66 N CB 1.212 39.625 38.487 -0.125 0.000 1.115 66 N HN 0.357 nan 8.380 nan 0.000 0.505 67 M N 1.438 121.245 119.600 0.346 0.000 2.311 67 M HA 0.332 4.811 4.480 -0.001 0.000 0.325 67 M C 0.164 176.648 176.300 0.307 0.000 1.061 67 M CA -0.746 54.737 55.300 0.305 0.000 0.957 67 M CB 2.435 35.122 32.600 0.144 0.000 1.646 67 M HN 0.029 nan 8.290 nan 0.000 0.434 68 K N 1.942 122.364 120.400 0.037 0.000 2.355 68 K HA 0.442 4.762 4.320 -0.001 0.000 0.270 68 K C -1.093 175.492 176.600 -0.024 0.000 1.003 68 K CA -0.273 55.910 56.287 -0.173 0.000 0.957 68 K CB 0.702 32.859 32.500 -0.571 0.000 0.939 68 K HN 0.389 nan 8.250 nan 0.000 0.482 69 L N 1.330 122.564 121.223 0.018 0.000 2.464 69 L HA 0.215 4.554 4.340 -0.001 0.000 0.266 69 L C -0.450 176.448 176.870 0.046 0.000 0.965 69 L CA -0.208 54.666 54.840 0.057 0.000 0.833 69 L CB 1.924 44.062 42.059 0.132 0.000 1.296 69 L HN 0.781 nan 8.230 nan 0.000 0.405 70 S N 2.347 118.068 115.700 0.036 0.000 2.584 70 S HA 0.180 4.650 4.470 -0.001 0.000 0.270 70 S C 0.766 175.422 174.600 0.094 0.000 1.346 70 S CA -0.010 58.212 58.200 0.035 0.000 1.018 70 S CB 0.603 63.815 63.200 0.021 0.000 0.899 70 S HN 0.770 nan 8.310 nan 0.000 0.542 71 E N 0.572 120.823 120.200 0.084 0.000 2.150 71 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 71 E C 1.951 178.643 176.600 0.153 0.000 0.985 71 E CA 1.206 57.685 56.400 0.132 0.000 0.814 71 E CB -0.111 29.643 29.700 0.090 0.000 0.752 71 E HN 0.925 nan 8.360 nan 0.000 0.466 72 E N 0.738 120.992 120.200 0.090 0.000 2.077 72 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 72 E C 1.929 178.566 176.600 0.062 0.000 0.989 72 E CA 1.282 57.720 56.400 0.064 0.000 0.800 72 E CB 0.111 29.831 29.700 0.034 0.000 0.746 72 E HN -0.012 nan 8.360 nan 0.000 0.452 73 S N 0.001 115.746 115.700 0.076 0.000 2.383 73 S HA -0.098 4.371 4.470 -0.001 0.000 0.227 73 S C 1.432 176.083 174.600 0.086 0.000 1.026 73 S CA 0.867 59.105 58.200 0.063 0.000 0.981 73 S CB -0.392 62.846 63.200 0.064 0.000 0.818 73 S HN 0.395 nan 8.310 nan 0.000 0.472 74 F N 2.773 122.733 119.950 0.016 0.000 2.134 74 F HA -0.078 4.448 4.527 -0.001 0.000 0.299 74 F C 2.297 178.102 175.800 0.008 0.000 1.097 74 F CA 0.979 58.993 58.000 0.024 0.000 1.264 74 F CB -0.756 38.269 39.000 0.042 0.000 1.001 74 F HN 0.174 nan 8.300 nan 0.000 0.479 75 A N 0.672 123.501 122.820 0.015 0.000 1.940 75 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 75 A C 2.351 179.835 177.584 -0.166 0.000 1.176 75 A CA 1.824 53.807 52.037 -0.089 0.000 0.631 75 A CB -0.699 18.311 19.000 0.018 0.000 0.814 75 A HN 0.484 nan 8.150 nan 0.000 0.446 76 R N -0.483 119.950 120.500 -0.111 0.000 2.075 76 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 76 R C 2.145 178.354 176.300 -0.152 0.000 1.126 76 R CA 1.599 57.636 56.100 -0.105 0.000 0.963 76 R CB -0.638 29.628 30.300 -0.056 0.000 0.858 76 R HN 0.590 nan 8.270 nan 0.000 0.435 77 V N -0.868 118.931 119.914 -0.191 0.000 2.548 77 V HA -0.123 3.997 4.120 -0.001 0.000 0.249 77 V C 2.321 178.237 176.094 -0.296 0.000 1.055 77 V CA 1.543 63.723 62.300 -0.200 0.000 1.065 77 V CB -0.685 31.049 31.823 -0.150 0.000 0.681 77 V HN 0.185 nan 8.190 nan 0.000 0.462 78 R N 0.984 121.188 120.500 -0.493 0.000 2.081 78 R HA -0.187 4.152 4.340 -0.001 0.000 0.235 78 R C 2.524 178.599 176.300 -0.375 0.000 1.131 78 R CA 2.067 57.845 56.100 -0.537 0.000 0.960 78 R CB -0.350 29.528 30.300 -0.703 0.000 0.856 78 R HN 0.622 nan 8.270 nan 0.000 0.436 79 K N 0.501 120.733 120.400 -0.280 0.000 2.063 79 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 79 K C 2.047 178.555 176.600 -0.154 0.000 1.048 79 K CA 1.770 57.938 56.287 -0.198 0.000 0.928 79 K CB -0.129 32.286 32.500 -0.141 0.000 0.713 79 K HN 0.221 nan 8.250 nan 0.000 0.442 80 I N 0.830 121.319 120.570 -0.135 0.000 2.226 80 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 80 I C 2.491 178.575 176.117 -0.055 0.000 1.100 80 I CA 1.244 62.494 61.300 -0.084 0.000 1.374 80 I CB -0.397 37.551 38.000 -0.088 0.000 1.057 80 I HN 0.291 nan 8.210 nan 0.000 0.413 81 A N 0.806 123.565 122.820 -0.101 0.000 1.877 81 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 81 A C 2.326 179.881 177.584 -0.047 0.000 1.186 81 A CA 1.585 53.596 52.037 -0.042 0.000 0.620 81 A CB -0.426 18.527 19.000 -0.079 0.000 0.822 81 A HN 0.308 nan 8.150 nan 0.000 0.443 82 K N -0.289 119.981 120.400 -0.217 0.000 2.097 82 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 82 K C 1.911 178.430 176.600 -0.135 0.000 1.050 82 K CA 1.516 57.651 56.287 -0.254 0.000 0.938 82 K CB -0.170 32.112 32.500 -0.364 0.000 0.718 82 K HN 0.622 nan 8.250 nan 0.000 0.442 83 E N 0.031 120.181 120.200 -0.084 0.000 2.150 83 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 83 E C 1.784 178.391 176.600 0.012 0.000 0.985 83 E CA 0.802 57.175 56.400 -0.046 0.000 0.814 83 E CB -0.112 29.568 29.700 -0.032 0.000 0.752 83 E HN 0.219 nan 8.360 nan 0.000 0.466 84 F N 1.557 121.458 119.950 -0.082 0.000 2.113 84 F HA -0.103 4.423 4.527 -0.001 0.000 0.297 84 F C 1.897 177.671 175.800 -0.043 0.000 1.103 84 F CA 1.142 59.112 58.000 -0.049 0.000 1.248 84 F CB -0.167 38.815 39.000 -0.029 0.000 0.999 84 F HN -0.114 nan 8.300 nan 0.000 0.475 85 L N -0.040 121.146 121.223 -0.063 0.000 2.046 85 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 85 L C 1.793 178.538 176.870 -0.210 0.000 1.077 85 L CA 1.518 56.266 54.840 -0.153 0.000 0.747 85 L CB -0.797 41.232 42.059 -0.049 0.000 0.896 85 L HN 0.058 nan 8.230 nan 0.000 0.432 86 D N -0.888 119.405 120.400 -0.178 0.000 2.371 86 D HA -0.078 4.561 4.640 -0.001 0.000 0.221 86 D C 1.673 177.871 176.300 -0.170 0.000 0.986 86 D CA 1.300 55.198 54.000 -0.170 0.000 0.899 86 D CB 0.079 40.792 40.800 -0.146 0.000 0.902 86 D HN 0.417 nan 8.370 nan 0.000 0.530 87 T N -2.459 111.973 114.554 -0.203 0.000 3.129 87 T HA 0.229 4.579 4.350 -0.001 0.000 0.267 87 T C 0.834 175.387 174.700 -0.246 0.000 1.018 87 T CA -0.650 61.338 62.100 -0.187 0.000 0.903 87 T CB 0.863 69.656 68.868 -0.126 0.000 1.067 87 T HN -0.239 nan 8.240 nan 0.000 0.549 88 R N 1.603 121.914 120.500 -0.315 0.000 2.528 88 R HA 0.443 4.782 4.340 -0.001 0.000 0.271 88 R C 1.100 177.251 176.300 -0.248 0.000 1.056 88 R CA -0.616 55.300 56.100 -0.308 0.000 1.117 88 R CB 0.602 30.699 30.300 -0.338 0.000 1.085 88 R HN 0.383 nan 8.270 nan 0.000 0.530 89 E N 0.598 120.660 120.200 -0.230 0.000 2.152 89 E HA -0.071 4.278 4.350 -0.001 0.000 0.192 89 E C -0.150 176.069 176.600 -0.634 0.000 0.983 89 E CA 1.085 57.266 56.400 -0.364 0.000 0.818 89 E CB 0.164 29.684 29.700 -0.300 0.000 0.758 89 E HN 0.351 nan 8.360 nan 0.000 0.467 90 H N -0.554 118.415 119.070 -0.168 0.000 2.679 90 H HA 0.374 4.930 4.556 -0.001 0.000 0.360 90 H C -1.210 173.887 175.328 -0.386 0.000 1.105 90 H CA -0.809 55.042 56.048 -0.328 0.000 1.196 90 H CB 1.897 31.448 29.762 -0.352 0.000 1.636 90 H HN -0.055 nan 8.280 nan 0.000 0.531 91 L N 3.264 124.230 121.223 -0.429 0.000 2.385 91 L HA 0.489 4.828 4.340 -0.001 0.000 0.273 91 L C -1.670 174.908 176.870 -0.487 0.000 0.990 91 L CA -0.474 54.195 54.840 -0.285 0.000 0.821 91 L CB 1.051 43.026 42.059 -0.140 0.000 1.279 91 L HN 0.322 nan 8.230 nan 0.000 0.412 92 F N 4.340 124.329 119.950 0.066 0.000 2.458 92 F HA 0.702 5.229 4.527 -0.001 0.000 0.336 92 F C -0.150 175.643 175.800 -0.013 0.000 1.114 92 F CA -0.789 57.223 58.000 0.019 0.000 0.987 92 F CB 2.038 41.022 39.000 -0.027 0.000 1.130 92 F HN 0.118 nan 8.300 nan 0.000 0.458 93 V N 3.773 123.715 119.914 0.047 0.000 2.495 93 V HA 0.606 4.725 4.120 -0.001 0.000 0.298 93 V C -0.727 175.253 176.094 -0.189 0.000 1.031 93 V CA -0.857 61.331 62.300 -0.187 0.000 0.871 93 V CB 1.900 33.559 31.823 -0.273 0.000 0.988 93 V HN 0.494 nan 8.190 nan 0.000 0.432 94 V N 3.427 123.176 119.914 -0.276 0.000 2.409 94 V HA 0.447 4.567 4.120 -0.001 0.000 0.290 94 V C -0.937 174.932 176.094 -0.375 0.000 1.017 94 V CA -0.608 61.536 62.300 -0.259 0.000 0.841 94 V CB 1.765 33.483 31.823 -0.175 0.000 1.003 94 V HN 0.839 nan 8.190 nan 0.000 0.426 95 D N 4.223 124.323 120.400 -0.500 0.000 2.232 95 D HA 0.676 5.315 4.640 -0.001 0.000 0.242 95 D C -0.156 175.766 176.300 -0.630 0.000 1.093 95 D CA 0.093 53.608 54.000 -0.809 0.000 0.845 95 D CB 1.876 41.777 40.800 -1.498 0.000 1.124 95 D HN 0.800 nan 8.370 nan 0.000 0.467 96 C N 0.134 119.171 119.300 -0.438 0.000 3.336 96 C HA 0.736 5.195 4.460 -0.001 0.000 0.339 96 C C -1.186 173.628 174.990 -0.294 0.000 1.468 96 C CA -1.107 57.716 59.018 -0.326 0.000 1.287 96 C CB 0.524 28.148 27.740 -0.193 0.000 1.682 96 C HN 0.383 nan 8.230 nan 0.000 0.451 97 F N 0.864 120.823 119.950 0.016 0.000 2.508 97 F HA 0.712 5.239 4.527 -0.001 0.000 0.325 97 F C 0.622 176.385 175.800 -0.061 0.000 1.090 97 F CA -0.360 57.636 58.000 -0.006 0.000 0.945 97 F CB 1.845 40.810 39.000 -0.058 0.000 1.156 97 F HN 1.003 nan 8.300 nan 0.000 0.463 98 A N 2.220 125.143 122.820 0.171 0.000 2.256 98 A HA 0.753 5.072 4.320 -0.001 0.000 0.317 98 A C 0.072 177.704 177.584 0.081 0.000 1.318 98 A CA -0.024 52.063 52.037 0.082 0.000 0.894 98 A CB -0.004 19.034 19.000 0.063 0.000 1.165 98 A HN 1.495 nan 8.150 nan 0.000 0.525 99 G N 1.673 110.508 108.800 0.059 0.000 3.069 99 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.686 99 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.686 99 G C -0.265 174.519 174.900 -0.194 0.000 1.161 99 G CA -0.265 44.822 45.100 -0.021 0.000 0.804 99 G HN 0.916 nan 8.290 nan 0.000 0.608 100 H N 0.274 119.234 119.070 -0.184 0.000 2.544 100 H HA 0.157 4.713 4.556 -0.001 0.000 0.269 100 H C 1.039 176.209 175.328 -0.263 0.000 0.970 100 H CA 1.028 56.982 56.048 -0.158 0.000 1.219 100 H CB 0.653 30.399 29.762 -0.027 0.000 1.421 100 H HN 0.469 nan 8.280 nan 0.000 0.555 101 D N 0.923 121.107 120.400 -0.362 0.000 2.339 101 D HA -0.021 4.618 4.640 -0.001 0.000 0.241 101 D C 0.535 176.602 176.300 -0.389 0.000 1.183 101 D CA 0.065 53.875 54.000 -0.317 0.000 0.859 101 D CB 0.743 41.386 40.800 -0.262 0.000 1.067 101 D HN 0.376 nan 8.370 nan 0.000 0.484 102 E N 2.696 122.701 120.200 -0.325 0.000 2.209 102 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 102 E C 1.704 178.089 176.600 -0.358 0.000 0.993 102 E CA 0.545 56.730 56.400 -0.358 0.000 0.819 102 E CB 0.249 29.767 29.700 -0.303 0.000 0.745 102 E HN 0.441 nan 8.360 nan 0.000 0.477 103 R N -0.070 120.160 120.500 -0.449 0.000 2.189 103 R HA -0.119 4.220 4.340 -0.001 0.000 0.218 103 R C 0.785 176.668 176.300 -0.695 0.000 1.074 103 R CA 1.143 56.874 56.100 -0.616 0.000 0.991 103 R CB 0.189 29.974 30.300 -0.858 0.000 0.883 103 R HN 0.278 nan 8.270 nan 0.000 0.457 104 Y N -0.166 120.028 120.300 -0.177 0.000 2.527 104 Y HA 0.216 4.766 4.550 -0.001 0.000 0.247 104 Y C 0.179 175.985 175.900 -0.157 0.000 1.138 104 Y CA -0.888 57.141 58.100 -0.118 0.000 1.228 104 Y CB 0.338 38.739 38.460 -0.098 0.000 1.252 104 Y HN -0.050 nan 8.280 nan 0.000 0.531 105 R N 1.447 121.849 120.500 -0.163 0.000 2.738 105 R HA 0.386 4.726 4.340 -0.001 0.000 0.268 105 R C -0.836 175.497 176.300 0.056 0.000 1.062 105 R CA -0.157 55.876 56.100 -0.112 0.000 1.158 105 R CB 0.559 30.715 30.300 -0.240 0.000 1.046 105 R HN 0.122 nan 8.270 nan 0.000 0.493 106 L N 1.484 122.795 121.223 0.146 0.000 2.334 106 L HA 0.450 4.790 4.340 -0.001 0.000 0.276 106 L C -0.023 177.002 176.870 0.259 0.000 1.014 106 L CA -1.092 53.865 54.840 0.195 0.000 0.815 106 L CB 1.944 44.115 42.059 0.187 0.000 1.268 106 L HN 0.621 nan 8.230 nan 0.000 0.428 107 K N 2.134 122.633 120.400 0.166 0.000 2.248 107 K HA 0.528 4.848 4.320 -0.001 0.000 0.281 107 K C -1.056 175.617 176.600 0.122 0.000 1.054 107 K CA -0.428 55.871 56.287 0.021 0.000 0.903 107 K CB 1.787 34.049 32.500 -0.396 0.000 1.077 107 K HN 0.251 nan 8.250 nan 0.000 0.474 108 V N 3.464 123.474 119.914 0.161 0.000 2.604 108 V HA 0.432 4.552 4.120 -0.001 0.000 0.305 108 V C -0.427 175.691 176.094 0.041 0.000 1.043 108 V CA -0.972 61.395 62.300 0.111 0.000 0.888 108 V CB 1.802 33.649 31.823 0.040 0.000 0.995 108 V HN 0.706 nan 8.190 nan 0.000 0.429 109 R N 3.109 123.595 120.500 -0.024 0.000 2.439 109 R HA 0.762 5.101 4.340 -0.001 0.000 0.310 109 R C -1.871 174.247 176.300 -0.305 0.000 0.955 109 R CA -0.354 55.617 56.100 -0.216 0.000 0.853 109 R CB 1.863 32.040 30.300 -0.206 0.000 1.171 109 R HN 0.544 nan 8.270 nan 0.000 0.449 110 V N 5.453 125.149 119.914 -0.364 0.000 2.459 110 V HA 0.496 4.616 4.120 -0.001 0.000 0.295 110 V C -0.777 175.099 176.094 -0.365 0.000 1.029 110 V CA -0.619 61.520 62.300 -0.269 0.000 0.874 110 V CB 1.392 33.130 31.823 -0.142 0.000 0.985 110 V HN 0.594 nan 8.190 nan 0.000 0.438 111 F N 2.912 122.850 119.950 -0.020 0.000 2.427 111 F HA 0.684 5.211 4.527 -0.001 0.000 0.346 111 F C 0.631 176.492 175.800 0.101 0.000 1.120 111 F CA -0.313 57.717 58.000 0.050 0.000 1.033 111 F CB 2.101 41.159 39.000 0.096 0.000 1.126 111 F HN 0.601 nan 8.300 nan 0.000 0.462 112 T N -2.262 112.474 114.554 0.303 0.000 2.901 112 T HA 0.473 4.823 4.350 -0.001 0.000 0.293 112 T C 0.454 175.359 174.700 0.342 0.000 1.084 112 T CA -0.111 62.161 62.100 0.286 0.000 1.008 112 T CB 1.769 70.763 68.868 0.211 0.000 1.170 112 T HN 0.561 nan 8.240 nan 0.000 0.509 113 T N -1.622 113.118 114.554 0.311 0.000 3.000 113 T HA 0.313 4.663 4.350 -0.001 0.000 0.248 113 T C 0.688 175.555 174.700 0.278 0.000 1.034 113 T CA -0.345 61.935 62.100 0.300 0.000 1.060 113 T CB -0.018 68.993 68.868 0.238 0.000 0.983 113 T HN 0.586 nan 8.240 nan 0.000 0.482 114 R N 2.086 122.652 120.500 0.110 0.000 2.254 114 R HA 0.323 4.663 4.340 -0.001 0.000 0.318 114 R C -2.140 174.002 176.300 -0.264 0.000 1.031 114 R CA -2.073 53.969 56.100 -0.097 0.000 0.905 114 R CB 1.092 31.160 30.300 -0.386 0.000 1.050 114 R HN 0.098 nan 8.270 nan 0.000 0.456 115 P HA -0.205 nan 4.420 nan 0.000 0.216 115 P C 0.929 178.060 177.300 -0.282 0.000 1.150 115 P CA 1.229 63.918 63.100 -0.685 0.000 0.837 115 P CB -0.029 31.339 31.700 -0.553 0.000 0.786 116 Y N -1.611 118.552 120.300 -0.228 0.000 2.421 116 Y HA -0.156 4.393 4.550 -0.001 0.000 0.292 116 Y C 2.063 177.964 175.900 0.001 0.000 1.136 116 Y CA 1.355 59.383 58.100 -0.120 0.000 1.255 116 Y CB -1.378 37.013 38.460 -0.115 0.000 0.991 116 Y HN 0.131 nan 8.280 nan 0.000 0.552 117 H N -0.114 118.573 119.070 -0.637 0.000 2.428 117 H HA 0.033 4.589 4.556 -0.001 0.000 0.296 117 H C 2.303 177.514 175.328 -0.196 0.000 1.062 117 H CA 0.428 56.132 56.048 -0.573 0.000 1.350 117 H CB 0.207 29.680 29.762 -0.482 0.000 1.403 117 H HN 0.549 nan 8.280 nan 0.000 0.533 118 A N 1.001 123.789 122.820 -0.054 0.000 1.897 118 A HA -0.123 4.196 4.320 -0.001 0.000 0.215 118 A C 2.205 179.763 177.584 -0.043 0.000 1.181 118 A CA 0.964 52.971 52.037 -0.049 0.000 0.620 118 A CB -0.527 18.416 19.000 -0.094 0.000 0.821 118 A HN 0.303 nan 8.150 nan 0.000 0.443 119 L N -1.281 119.919 121.223 -0.039 0.000 2.046 119 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 119 L C 2.154 179.020 176.870 -0.006 0.000 1.077 119 L CA 2.173 56.997 54.840 -0.027 0.000 0.747 119 L CB -0.909 41.145 42.059 -0.009 0.000 0.896 119 L HN 0.437 nan 8.230 nan 0.000 0.432 120 F N -0.446 119.443 119.950 -0.101 0.000 2.095 120 F HA -0.298 4.229 4.527 -0.001 0.000 0.298 120 F C 2.221 177.908 175.800 -0.188 0.000 1.104 120 F CA 1.994 59.909 58.000 -0.141 0.000 1.232 120 F CB -0.194 38.697 39.000 -0.181 0.000 0.987 120 F HN 0.083 nan 8.300 nan 0.000 0.475 121 M N -0.048 119.505 119.600 -0.078 0.000 2.229 121 M HA -0.107 4.373 4.480 -0.001 0.000 0.264 121 M C 2.285 178.453 176.300 -0.220 0.000 1.063 121 M CA 1.297 56.482 55.300 -0.192 0.000 1.114 121 M CB -1.399 31.155 32.600 -0.078 0.000 1.387 121 M HN 0.224 nan 8.290 nan 0.000 0.420 122 R N 0.387 120.786 120.500 -0.168 0.000 2.092 122 R HA -0.159 4.180 4.340 -0.001 0.000 0.231 122 R C 1.403 177.594 176.300 -0.182 0.000 1.119 122 R CA 1.597 57.606 56.100 -0.152 0.000 0.970 122 R CB 0.074 30.308 30.300 -0.109 0.000 0.864 122 R HN 0.226 nan 8.270 nan 0.000 0.440 123 D N -0.322 119.935 120.400 -0.238 0.000 2.137 123 D HA -0.090 4.550 4.640 -0.001 0.000 0.202 123 D C 1.698 177.790 176.300 -0.346 0.000 0.970 123 D CA 1.011 54.846 54.000 -0.275 0.000 0.837 123 D CB 0.065 40.686 40.800 -0.299 0.000 0.981 123 D HN 0.165 nan 8.370 nan 0.000 0.475 124 M N -0.108 119.186 119.600 -0.511 0.000 2.506 124 M HA 0.151 4.630 4.480 -0.001 0.000 0.260 124 M C 0.815 176.924 176.300 -0.318 0.000 1.104 124 M CA 0.476 55.455 55.300 -0.534 0.000 1.112 124 M CB -0.134 31.893 32.600 -0.954 0.000 1.401 124 M HN -0.062 nan 8.290 nan 0.000 0.473 125 L N -0.963 120.112 121.223 -0.246 0.000 2.267 125 L HA 0.495 4.835 4.340 -0.001 0.000 0.264 125 L C -0.568 176.229 176.870 -0.122 0.000 1.021 125 L CA -1.240 53.508 54.840 -0.153 0.000 0.861 125 L CB 1.335 43.317 42.059 -0.129 0.000 1.443 125 L HN -0.183 nan 8.230 nan 0.000 0.475 126 I N 0.734 121.253 120.570 -0.084 0.000 2.371 126 I HA 0.124 4.293 4.170 -0.001 0.000 0.290 126 I C -0.026 176.097 176.117 0.010 0.000 1.028 126 I CA -0.038 61.221 61.300 -0.070 0.000 1.345 126 I CB 1.102 39.023 38.000 -0.132 0.000 1.407 126 I HN 0.031 nan 8.210 nan 0.000 0.501 127 V N 9.221 129.129 119.914 -0.012 0.000 2.470 127 V HA 0.191 4.310 4.120 -0.001 0.000 0.276 127 V C -1.828 174.311 176.094 0.076 0.000 1.040 127 V CA -1.190 61.102 62.300 -0.013 0.000 1.008 127 V CB 0.169 31.976 31.823 -0.026 0.000 0.990 127 V HN 0.645 nan 8.190 nan 0.000 0.477 128 P HA 0.254 nan 4.420 nan 0.000 0.274 128 P C 0.136 177.510 177.300 0.124 0.000 1.246 128 P CA -0.311 62.921 63.100 0.220 0.000 0.795 128 P CB 0.319 32.063 31.700 0.075 0.000 1.006 129 T N -1.758 112.887 114.554 0.152 0.000 2.788 129 T HA 0.200 4.550 4.350 -0.001 0.000 0.287 129 T C -1.884 172.857 174.700 0.068 0.000 1.007 129 T CA -1.424 60.728 62.100 0.086 0.000 1.005 129 T CB -0.121 68.793 68.868 0.077 0.000 1.012 129 T HN 0.151 nan 8.240 nan 0.000 0.530 130 P HA -0.109 nan 4.420 nan 0.000 0.216 130 P C 1.621 178.948 177.300 0.045 0.000 1.150 130 P CA 0.733 63.853 63.100 0.033 0.000 0.837 130 P CB 0.071 31.787 31.700 0.027 0.000 0.786 131 E N 0.475 120.708 120.200 0.054 0.000 2.072 131 E HA -0.213 4.136 4.350 -0.001 0.000 0.191 131 E C 1.710 178.364 176.600 0.089 0.000 0.985 131 E CA 1.377 57.813 56.400 0.059 0.000 0.801 131 E CB -0.249 29.481 29.700 0.050 0.000 0.750 131 E HN 0.322 nan 8.360 nan 0.000 0.452 132 E N 0.332 120.607 120.200 0.126 0.000 2.106 132 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 132 E C 2.389 179.130 176.600 0.236 0.000 0.984 132 E CA 0.762 57.287 56.400 0.208 0.000 0.806 132 E CB -0.025 29.868 29.700 0.322 0.000 0.750 132 E HN 0.276 nan 8.360 nan 0.000 0.458 133 L N 0.509 121.810 121.223 0.130 0.000 2.027 133 L HA -0.135 4.204 4.340 -0.001 0.000 0.206 133 L C 2.587 179.502 176.870 0.076 0.000 1.074 133 L CA 0.962 55.827 54.840 0.042 0.000 0.745 133 L CB -0.474 41.550 42.059 -0.059 0.000 0.898 133 L HN 0.138 nan 8.230 nan 0.000 0.433 134 A N -0.353 122.506 122.820 0.065 0.000 2.070 134 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 134 A C 1.853 179.483 177.584 0.077 0.000 1.159 134 A CA 1.963 54.034 52.037 0.056 0.000 0.656 134 A CB -0.673 18.352 19.000 0.042 0.000 0.800 134 A HN 0.517 nan 8.150 nan 0.000 0.453 135 T N -5.397 109.221 114.554 0.107 0.000 3.331 135 T HA 0.296 4.646 4.350 -0.001 0.000 0.282 135 T C 0.801 175.576 174.700 0.125 0.000 1.010 135 T CA -0.218 61.938 62.100 0.094 0.000 0.928 135 T CB -0.688 68.220 68.868 0.066 0.000 1.154 135 T HN 0.197 nan 8.240 nan 0.000 0.516 136 F N 2.979 122.923 119.950 -0.011 0.000 2.202 136 F HA 0.187 4.714 4.527 -0.001 0.000 0.301 136 F C 1.869 177.658 175.800 -0.018 0.000 1.082 136 F CA 1.552 59.532 58.000 -0.033 0.000 1.313 136 F CB -0.437 38.511 39.000 -0.088 0.000 1.024 136 F HN 0.645 nan 8.300 nan 0.000 0.495 137 G N 0.153 109.004 108.800 0.085 0.000 2.574 137 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.286 137 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.286 137 G C -0.081 174.832 174.900 0.023 0.000 1.212 137 G CA 0.245 45.354 45.100 0.015 0.000 0.979 137 G HN 0.503 nan 8.290 nan 0.000 0.557 138 E N 2.394 122.575 120.200 -0.033 0.000 2.200 138 E HA 0.472 4.821 4.350 -0.001 0.000 0.283 138 E C -1.864 174.693 176.600 -0.072 0.000 1.015 138 E CA -1.815 54.580 56.400 -0.008 0.000 0.819 138 E CB 1.105 30.802 29.700 -0.005 0.000 1.081 138 E HN 0.360 nan 8.360 nan 0.000 0.397 139 P HA 0.033 nan 4.420 nan 0.000 0.272 139 P C -0.336 176.952 177.300 -0.019 0.000 1.230 139 P CA -0.159 62.939 63.100 -0.004 0.000 0.788 139 P CB 0.966 32.775 31.700 0.182 0.000 0.949 140 D N -0.216 120.187 120.400 0.005 0.000 2.137 140 D HA -0.046 4.593 4.640 -0.001 0.000 0.202 140 D C 0.172 176.431 176.300 -0.069 0.000 0.970 140 D CA 1.814 55.827 54.000 0.022 0.000 0.837 140 D CB -0.131 40.761 40.800 0.154 0.000 0.981 140 D HN 0.424 nan 8.370 nan 0.000 0.475 141 Y N -0.588 119.729 120.300 0.029 0.000 2.499 141 Y HA 0.416 4.966 4.550 -0.001 0.000 0.347 141 Y C -0.380 175.510 175.900 -0.017 0.000 0.987 141 Y CA -0.859 57.251 58.100 0.015 0.000 1.044 141 Y CB 2.416 40.885 38.460 0.015 0.000 1.245 141 Y HN -0.405 nan 8.280 nan 0.000 0.461 142 V N 4.987 124.943 119.914 0.069 0.000 2.588 142 V HA 0.448 4.568 4.120 -0.001 0.000 0.304 142 V C -0.539 175.454 176.094 -0.169 0.000 1.042 142 V CA -0.870 61.377 62.300 -0.088 0.000 0.877 142 V CB 1.851 33.566 31.823 -0.179 0.000 0.996 142 V HN 0.564 nan 8.190 nan 0.000 0.425 143 I N 4.773 125.242 120.570 -0.169 0.000 2.339 143 I HA 0.399 4.569 4.170 -0.001 0.000 0.290 143 I C -1.149 174.920 176.117 -0.080 0.000 0.994 143 I CA -0.495 60.752 61.300 -0.088 0.000 1.191 143 I CB 1.320 39.307 38.000 -0.021 0.000 1.343 143 I HN 0.572 nan 8.210 nan 0.000 0.458 144 Y N 4.883 125.308 120.300 0.208 0.000 2.595 144 Y HA 0.211 4.760 4.550 -0.001 0.000 0.336 144 Y C 0.628 176.617 175.900 0.148 0.000 0.996 144 Y CA -0.643 57.577 58.100 0.199 0.000 1.260 144 Y CB 0.270 38.792 38.460 0.103 0.000 1.108 144 Y HN 0.468 nan 8.280 nan 0.000 0.509 145 N N 3.117 121.979 118.700 0.270 0.000 2.663 145 N HA 0.208 4.947 4.740 -0.001 0.000 0.250 145 N C -0.126 175.532 175.510 0.248 0.000 1.129 145 N CA -0.021 53.142 53.050 0.187 0.000 0.995 145 N CB 0.759 39.303 38.487 0.097 0.000 1.324 145 N HN 0.698 nan 8.380 nan 0.000 0.512 146 A N 1.948 124.902 122.820 0.223 0.000 2.833 146 A HA 0.344 4.663 4.320 -0.001 0.000 0.293 146 A C 1.634 179.249 177.584 0.052 0.000 1.338 146 A CA -0.185 52.000 52.037 0.246 0.000 0.959 146 A CB -0.431 18.687 19.000 0.197 0.000 1.094 146 A HN 0.568 nan 8.150 nan 0.000 0.569 147 G N 0.132 109.000 108.800 0.114 0.000 2.462 147 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.220 147 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.220 147 G C 1.077 176.004 174.900 0.045 0.000 1.121 147 G CA 0.974 46.121 45.100 0.079 0.000 0.758 147 G HN 0.687 nan 8.290 nan 0.000 0.559 148 E N -1.075 119.164 120.200 0.065 0.000 2.482 148 E HA 0.065 4.414 4.350 -0.001 0.000 0.196 148 E C 0.389 176.811 176.600 -0.298 0.000 1.047 148 E CA -0.334 56.083 56.400 0.028 0.000 0.869 148 E CB 0.174 30.035 29.700 0.268 0.000 0.836 148 E HN 0.305 nan 8.360 nan 0.000 0.520 149 C N 1.404 120.320 119.300 -0.640 0.000 2.382 149 C HA 0.309 4.769 4.460 -0.001 0.000 0.327 149 C C -0.098 174.674 174.990 -0.363 0.000 1.250 149 C CA -0.884 57.644 59.018 -0.817 0.000 1.707 149 C CB 0.221 27.033 27.740 -1.546 0.000 2.272 149 C HN 0.122 nan 8.230 nan 0.000 0.506 150 K N 3.232 123.486 120.400 -0.245 0.000 2.237 150 K HA 0.563 4.883 4.320 -0.001 0.000 0.270 150 K C 0.218 176.747 176.600 -0.118 0.000 1.015 150 K CA -0.105 56.101 56.287 -0.134 0.000 0.949 150 K CB 1.023 33.470 32.500 -0.088 0.000 0.976 150 K HN 0.821 nan 8.250 nan 0.000 0.472 151 A N 1.358 124.133 122.820 -0.076 0.000 2.257 151 A HA 0.117 4.436 4.320 -0.001 0.000 0.289 151 A C -0.514 177.042 177.584 -0.046 0.000 1.095 151 A CA -0.462 51.539 52.037 -0.060 0.000 0.836 151 A CB 0.511 19.489 19.000 -0.036 0.000 1.111 151 A HN 0.744 nan 8.150 nan 0.000 0.497 152 D N 0.817 121.193 120.400 -0.040 0.000 2.380 152 D HA 0.241 4.880 4.640 -0.001 0.000 0.230 152 D C -1.557 174.731 176.300 -0.020 0.000 1.154 152 D CA -1.824 52.158 54.000 -0.030 0.000 0.859 152 D CB 1.091 41.872 40.800 -0.030 0.000 1.045 152 D HN 0.179 nan 8.370 nan 0.000 0.495 153 P HA -0.134 nan 4.420 nan 0.000 0.228 153 P C 0.967 178.263 177.300 -0.007 0.000 1.151 153 P CA 0.599 63.694 63.100 -0.009 0.000 0.770 153 P CB 0.170 31.866 31.700 -0.008 0.000 0.786 154 S N -1.227 114.467 115.700 -0.010 0.000 2.562 154 S HA 0.047 4.517 4.470 -0.001 0.000 0.221 154 S C 1.015 175.610 174.600 -0.008 0.000 0.975 154 S CA -0.338 57.857 58.200 -0.009 0.000 0.918 154 S CB -1.014 62.180 63.200 -0.010 0.000 0.772 154 S HN 0.036 nan 8.310 nan 0.000 0.531 155 I N 3.087 123.653 120.570 -0.008 0.000 2.618 155 I HA 0.173 4.343 4.170 -0.001 0.000 0.284 155 I C -2.359 173.758 176.117 0.001 0.000 1.146 155 I CA -2.153 59.144 61.300 -0.006 0.000 1.425 155 I CB 0.354 38.350 38.000 -0.008 0.000 1.383 155 I HN 0.004 nan 8.210 nan 0.000 0.562 156 P HA 0.019 nan 4.420 nan 0.000 0.260 156 P C 0.718 178.024 177.300 0.010 0.000 1.185 156 P CA 0.799 63.900 63.100 0.002 0.000 0.763 156 P CB 0.521 32.221 31.700 0.000 0.000 0.776 157 G N 1.942 110.746 108.800 0.007 0.000 2.259 157 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.217 157 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.217 157 G C -0.244 174.670 174.900 0.024 0.000 1.001 157 G CA -0.532 44.577 45.100 0.015 0.000 0.627 157 G HN 0.433 nan 8.290 nan 0.000 0.501 158 L N 1.569 122.805 121.223 0.020 0.000 2.399 158 L HA 0.656 4.996 4.340 -0.001 0.000 0.266 158 L C 1.715 178.593 176.870 0.013 0.000 1.114 158 L CA 1.185 56.038 54.840 0.021 0.000 0.804 158 L CB 1.722 43.790 42.059 0.015 0.000 1.146 158 L HN 0.358 nan 8.230 nan 0.000 0.451 159 T N -3.686 110.877 114.554 0.015 0.000 3.043 159 T HA 0.362 4.711 4.350 -0.001 0.000 0.272 159 T C 0.321 175.026 174.700 0.008 0.000 0.990 159 T CA 0.333 62.439 62.100 0.010 0.000 0.897 159 T CB 0.069 68.944 68.868 0.012 0.000 1.111 159 T HN 0.613 nan 8.240 nan 0.000 0.529 160 S N 0.412 116.117 115.700 0.008 0.000 2.703 160 S HA 0.384 4.853 4.470 -0.001 0.000 0.273 160 S C 0.674 175.274 174.600 0.001 0.000 1.178 160 S CA 0.011 58.215 58.200 0.005 0.000 0.838 160 S CB 0.715 63.921 63.200 0.009 0.000 1.178 160 S HN 0.238 nan 8.310 nan 0.000 0.494 161 T N -0.880 113.672 114.554 -0.003 0.000 3.160 161 T HA 0.248 4.598 4.350 -0.001 0.000 0.257 161 T C 0.467 175.161 174.700 -0.010 0.000 1.147 161 T CA 0.556 62.648 62.100 -0.013 0.000 1.064 161 T CB -0.723 68.134 68.868 -0.019 0.000 0.949 161 T HN 0.624 nan 8.240 nan 0.000 0.526 162 T N 1.586 116.143 114.554 0.005 0.000 2.824 162 T HA 0.564 4.914 4.350 -0.001 0.000 0.280 162 T C -0.816 173.900 174.700 0.027 0.000 0.995 162 T CA -0.655 61.455 62.100 0.017 0.000 1.009 162 T CB 1.324 70.210 68.868 0.029 0.000 0.955 162 T HN 0.419 nan 8.240 nan 0.000 0.452 163 C N 3.793 123.114 119.300 0.035 0.000 2.716 163 C HA 0.647 5.106 4.460 -0.001 0.000 0.366 163 C C -1.276 173.759 174.990 0.076 0.000 1.073 163 C CA -0.417 58.633 59.018 0.054 0.000 1.260 163 C CB -0.090 27.675 27.740 0.043 0.000 1.755 163 C HN 0.718 nan 8.230 nan 0.000 0.475 164 V N 5.870 125.842 119.914 0.097 0.000 2.340 164 V HA 0.711 4.830 4.120 -0.001 0.000 0.277 164 V C 0.478 176.656 176.094 0.140 0.000 1.017 164 V CA -0.024 62.345 62.300 0.114 0.000 0.820 164 V CB 0.908 32.795 31.823 0.106 0.000 1.028 164 V HN 1.105 nan 8.190 nan 0.000 0.436 165 A N 4.889 127.825 122.820 0.193 0.000 2.330 165 A HA 0.925 5.244 4.320 -0.001 0.000 0.327 165 A C -1.176 176.541 177.584 0.222 0.000 1.155 165 A CA -0.570 51.614 52.037 0.244 0.000 0.803 165 A CB 1.545 20.789 19.000 0.406 0.000 1.208 165 A HN 0.700 nan 8.150 nan 0.000 0.477 166 L N 2.489 123.741 121.223 0.048 0.000 2.325 166 L HA 0.507 4.846 4.340 -0.001 0.000 0.281 166 L C -0.677 175.990 176.870 -0.339 0.000 1.004 166 L CA -0.286 54.471 54.840 -0.138 0.000 0.823 166 L CB 1.523 43.436 42.059 -0.243 0.000 1.236 166 L HN 0.713 nan 8.230 nan 0.000 0.415 167 N N 4.209 122.641 118.700 -0.448 0.000 2.511 167 N HA 0.180 4.920 4.740 -0.001 0.000 0.249 167 N C 0.286 175.654 175.510 -0.238 0.000 0.971 167 N CA -0.222 52.528 53.050 -0.499 0.000 0.938 167 N CB 0.616 38.532 38.487 -0.953 0.000 1.131 167 N HN 0.521 nan 8.380 nan 0.000 0.505 168 F N 2.225 122.186 119.950 0.019 0.000 2.407 168 F HA 0.064 4.590 4.527 -0.001 0.000 0.299 168 F C 2.294 178.111 175.800 0.029 0.000 1.097 168 F CA 0.736 58.801 58.000 0.107 0.000 1.422 168 F CB 0.206 39.272 39.000 0.110 0.000 1.067 168 F HN 0.495 nan 8.300 nan 0.000 0.539 169 K N 0.353 120.838 120.400 0.142 0.000 2.007 169 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 169 K C 1.996 178.606 176.600 0.016 0.000 1.047 169 K CA 1.881 58.213 56.287 0.075 0.000 0.937 169 K CB -0.331 32.203 32.500 0.057 0.000 0.718 169 K HN 0.301 nan 8.250 nan 0.000 0.438 170 T N -1.609 112.938 114.554 -0.011 0.000 3.100 170 T HA 0.139 4.488 4.350 -0.001 0.000 0.253 170 T C 0.128 174.783 174.700 -0.075 0.000 1.118 170 T CA -0.220 61.883 62.100 0.004 0.000 1.058 170 T CB -0.210 68.717 68.868 0.099 0.000 0.953 170 T HN 0.300 nan 8.240 nan 0.000 0.515 171 R N 1.351 121.740 120.500 -0.185 0.000 3.152 171 R HA -0.117 4.222 4.340 -0.001 0.000 0.252 171 R C -1.111 175.051 176.300 -0.229 0.000 0.930 171 R CA 0.591 56.349 56.100 -0.570 0.000 0.642 171 R CB -1.906 27.786 30.300 -1.013 0.000 1.205 171 R HN 0.698 nan 8.270 nan 0.000 0.452 172 E N 0.212 120.449 120.200 0.062 0.000 2.356 172 E HA 0.283 4.632 4.350 -0.001 0.000 0.275 172 E C -1.093 175.679 176.600 0.288 0.000 0.904 172 E CA -0.847 55.698 56.400 0.242 0.000 0.757 172 E CB 2.596 32.583 29.700 0.478 0.000 1.232 172 E HN 0.224 nan 8.360 nan 0.000 0.442 173 Q N 2.029 121.995 119.800 0.276 0.000 2.340 173 Q HA 0.510 4.850 4.340 -0.001 0.000 0.268 173 Q C -1.697 174.505 176.000 0.338 0.000 1.031 173 Q CA -0.710 55.244 55.803 0.251 0.000 0.804 173 Q CB 1.942 30.756 28.738 0.126 0.000 1.286 173 Q HN 0.333 nan 8.270 nan 0.000 0.448 174 V N 5.870 125.997 119.914 0.355 0.000 2.448 174 V HA 0.499 4.618 4.120 -0.001 0.000 0.295 174 V C -0.403 175.794 176.094 0.172 0.000 1.025 174 V CA -0.534 61.926 62.300 0.266 0.000 0.859 174 V CB 1.674 33.567 31.823 0.117 0.000 0.988 174 V HN 0.725 nan 8.190 nan 0.000 0.431 175 I N 6.400 127.054 120.570 0.140 0.000 2.418 175 I HA 0.558 4.728 4.170 -0.001 0.000 0.287 175 I C -0.795 175.357 176.117 0.059 0.000 1.008 175 I CA -0.327 61.028 61.300 0.091 0.000 1.104 175 I CB 1.631 39.672 38.000 0.068 0.000 1.264 175 I HN 0.338 nan 8.210 nan 0.000 0.438 176 L N 4.514 125.755 121.223 0.030 0.000 2.409 176 L HA 0.605 4.944 4.340 -0.001 0.000 0.262 176 L C 0.720 177.584 176.870 -0.011 0.000 0.992 176 L CA -0.757 54.071 54.840 -0.020 0.000 0.817 176 L CB 2.090 44.122 42.059 -0.046 0.000 1.350 176 L HN 0.818 nan 8.230 nan 0.000 0.411 177 G N 0.827 109.603 108.800 -0.039 0.000 2.273 177 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.280 177 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.280 177 G C 0.047 174.970 174.900 0.039 0.000 1.047 177 G CA 0.824 45.917 45.100 -0.011 0.000 0.869 177 G HN 0.815 nan 8.290 nan 0.000 0.502 178 T N -1.860 112.735 114.554 0.069 0.000 3.709 178 T HA 0.465 4.814 4.350 -0.001 0.000 0.378 178 T C 0.103 174.899 174.700 0.160 0.000 1.352 178 T CA 0.019 62.190 62.100 0.119 0.000 1.144 178 T CB 0.967 69.905 68.868 0.117 0.000 1.289 178 T HN 0.170 nan 8.240 nan 0.000 0.476 179 E N 2.673 123.017 120.200 0.239 0.000 2.501 179 E HA 0.132 4.482 4.350 -0.001 0.000 0.200 179 E C -0.682 176.125 176.600 0.344 0.000 1.016 179 E CA -0.364 56.249 56.400 0.355 0.000 0.921 179 E CB 0.412 30.356 29.700 0.406 0.000 1.034 179 E HN 0.574 nan 8.360 nan 0.000 0.468 180 Y N 1.313 121.675 120.300 0.104 0.000 2.537 180 Y HA 0.137 4.687 4.550 -0.001 0.000 0.339 180 Y C 1.237 177.058 175.900 -0.130 0.000 1.066 180 Y CA -0.478 57.661 58.100 0.065 0.000 1.357 180 Y CB 0.521 39.023 38.460 0.071 0.000 1.175 180 Y HN 0.019 nan 8.280 nan 0.000 0.525 181 A N 4.945 127.332 122.820 -0.721 0.000 1.978 181 A HA -0.147 4.173 4.320 -0.001 0.000 0.220 181 A C 2.319 179.178 177.584 -1.208 0.000 1.170 181 A CA 1.704 52.987 52.037 -1.257 0.000 0.636 181 A CB -1.351 16.522 19.000 -1.877 0.000 0.810 181 A HN 1.050 nan 8.150 nan 0.000 0.448 182 G N -0.437 107.625 108.800 -1.230 0.000 2.462 182 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.220 182 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.220 182 G C 1.296 176.145 174.900 -0.085 0.000 1.121 182 G CA 0.945 45.772 45.100 -0.455 0.000 0.758 182 G HN 0.539 nan 8.290 nan 0.000 0.559 183 E N 0.172 120.337 120.200 -0.058 0.000 2.110 183 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 183 E C 2.556 179.151 176.600 -0.009 0.000 0.988 183 E CA 0.799 57.236 56.400 0.062 0.000 0.804 183 E CB -0.262 29.481 29.700 0.072 0.000 0.745 183 E HN 0.525 nan 8.360 nan 0.000 0.458 184 M N 0.426 119.956 119.600 -0.115 0.000 2.098 184 M HA -0.125 4.355 4.480 -0.001 0.000 0.262 184 M C 2.473 178.760 176.300 -0.020 0.000 1.072 184 M CA 1.326 56.584 55.300 -0.070 0.000 1.133 184 M CB -0.315 32.221 32.600 -0.106 0.000 1.344 184 M HN -0.069 nan 8.290 nan 0.000 0.414 185 K N 0.632 121.036 120.400 0.006 0.000 2.032 185 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 185 K C 1.776 178.353 176.600 -0.038 0.000 1.048 185 K CA 1.351 57.632 56.287 -0.010 0.000 0.927 185 K CB 0.045 32.554 32.500 0.014 0.000 0.712 185 K HN 0.063 nan 8.250 nan 0.000 0.441 186 K N 0.038 120.433 120.400 -0.008 0.000 2.366 186 K HA 0.000 4.319 4.320 -0.001 0.000 0.198 186 K C 2.077 178.716 176.600 0.064 0.000 1.044 186 K CA 1.033 57.295 56.287 -0.042 0.000 0.973 186 K CB -0.170 32.374 32.500 0.075 0.000 0.767 186 K HN 0.437 nan 8.250 nan 0.000 0.475 187 G N 1.490 110.324 108.800 0.056 0.000 2.408 187 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.217 187 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.217 187 G C 1.466 176.360 174.900 -0.010 0.000 1.150 187 G CA 0.122 45.250 45.100 0.047 0.000 0.776 187 G HN 0.110 nan 8.290 nan 0.000 0.542 188 I N 0.539 121.084 120.570 -0.042 0.000 2.315 188 I HA -0.033 4.137 4.170 -0.001 0.000 0.248 188 I C 2.578 178.662 176.117 -0.055 0.000 1.117 188 I CA 0.608 61.857 61.300 -0.084 0.000 1.404 188 I CB -0.892 37.062 38.000 -0.077 0.000 1.071 188 I HN 0.152 nan 8.210 nan 0.000 0.419 189 L N 0.858 122.058 121.223 -0.038 0.000 2.046 189 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 189 L C 2.434 179.387 176.870 0.137 0.000 1.077 189 L CA 2.051 56.869 54.840 -0.038 0.000 0.747 189 L CB -1.025 40.960 42.059 -0.124 0.000 0.896 189 L HN 0.133 nan 8.230 nan 0.000 0.432 190 T N -1.056 113.640 114.554 0.237 0.000 2.746 190 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 190 T C 1.988 176.898 174.700 0.350 0.000 1.039 190 T CA 1.611 63.935 62.100 0.373 0.000 1.142 190 T CB -0.415 68.627 68.868 0.291 0.000 0.866 190 T HN 0.213 nan 8.240 nan 0.000 0.444 191 V N 1.724 121.733 119.914 0.158 0.000 2.332 191 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 191 V C 2.579 178.780 176.094 0.179 0.000 1.055 191 V CA 1.404 63.786 62.300 0.137 0.000 1.038 191 V CB -0.522 31.076 31.823 -0.376 0.000 0.651 191 V HN 0.451 nan 8.190 nan 0.000 0.450 192 M N -1.425 118.220 119.600 0.075 0.000 2.213 192 M HA -0.105 4.374 4.480 -0.001 0.000 0.263 192 M C 2.033 178.384 176.300 0.084 0.000 1.062 192 M CA 1.604 56.932 55.300 0.048 0.000 1.105 192 M CB -1.155 31.406 32.600 -0.065 0.000 1.385 192 M HN 0.317 nan 8.290 nan 0.000 0.417 193 F N 0.556 120.607 119.950 0.169 0.000 2.699 193 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 193 F C 2.280 178.207 175.800 0.213 0.000 1.154 193 F CA 1.042 59.169 58.000 0.212 0.000 1.457 193 F CB -0.278 38.814 39.000 0.152 0.000 1.106 193 F HN 0.218 nan 8.300 nan 0.000 0.585 194 E N -0.484 119.873 120.200 0.261 0.000 2.354 194 E HA 0.089 4.439 4.350 -0.001 0.000 0.203 194 E C 1.937 178.546 176.600 0.015 0.000 0.841 194 E CA 0.579 56.974 56.400 -0.008 0.000 1.046 194 E CB -0.379 29.061 29.700 -0.434 0.000 1.040 194 E HN 0.280 nan 8.360 nan 0.000 0.504 195 L N 0.367 121.665 121.223 0.126 0.000 2.109 195 L HA -0.061 4.278 4.340 -0.001 0.000 0.207 195 L C 2.301 179.276 176.870 0.176 0.000 1.086 195 L CA 0.850 55.784 54.840 0.156 0.000 0.760 195 L CB -0.500 41.690 42.059 0.218 0.000 0.910 195 L HN 0.236 nan 8.230 nan 0.000 0.437 196 M N -0.370 119.356 119.600 0.211 0.000 2.117 196 M HA -0.089 4.391 4.480 -0.001 0.000 0.262 196 M C -0.088 176.347 176.300 0.226 0.000 1.065 196 M CA 1.798 57.252 55.300 0.256 0.000 1.114 196 M CB -2.179 30.574 32.600 0.255 0.000 1.361 196 M HN 0.020 nan 8.290 nan 0.000 0.408 197 P HA -0.147 nan 4.420 nan 0.000 0.215 197 P C 1.561 178.935 177.300 0.123 0.000 1.153 197 P CA 1.257 64.504 63.100 0.246 0.000 0.853 197 P CB -0.180 31.493 31.700 -0.046 0.000 0.788 198 Q N -1.392 118.434 119.800 0.043 0.000 2.181 198 Q HA -0.091 4.248 4.340 -0.001 0.000 0.205 198 Q C 1.655 177.674 176.000 0.032 0.000 0.980 198 Q CA 1.298 57.116 55.803 0.024 0.000 0.862 198 Q CB -0.416 28.337 28.738 0.026 0.000 0.905 198 Q HN 0.332 nan 8.270 nan 0.000 0.429 199 M N -0.038 119.577 119.600 0.025 0.000 2.431 199 M HA 0.091 4.570 4.480 -0.001 0.000 0.237 199 M C -0.384 175.699 176.300 -0.361 0.000 1.130 199 M CA 0.005 55.248 55.300 -0.095 0.000 1.002 199 M CB 0.612 33.232 32.600 0.033 0.000 1.524 199 M HN 0.088 nan 8.290 nan 0.000 0.482 200 N N 0.477 119.093 118.700 -0.140 0.000 2.741 200 N HA -0.157 4.583 4.740 -0.001 0.000 0.250 200 N C -0.834 174.580 175.510 -0.159 0.000 1.115 200 N CA 0.742 53.726 53.050 -0.111 0.000 0.724 200 N CB -1.360 37.053 38.487 -0.123 0.000 1.090 200 N HN 0.479 nan 8.380 nan 0.000 0.558 201 H N 0.291 119.420 119.070 0.098 0.000 2.525 201 H HA 0.460 5.015 4.556 -0.001 0.000 0.340 201 H C 0.138 175.555 175.328 0.148 0.000 1.168 201 H CA -0.579 55.505 56.048 0.061 0.000 1.247 201 H CB 1.507 31.263 29.762 -0.011 0.000 1.568 201 H HN 0.054 nan 8.280 nan 0.000 0.536 202 L N 2.090 123.486 121.223 0.289 0.000 2.262 202 L HA 0.234 4.573 4.340 -0.001 0.000 0.288 202 L C -0.276 176.775 176.870 0.301 0.000 1.035 202 L CA -0.438 54.611 54.840 0.349 0.000 0.820 202 L CB 0.173 42.428 42.059 0.326 0.000 1.204 202 L HN 0.602 nan 8.230 nan 0.000 0.424 203 C N 7.155 126.629 119.300 0.291 0.000 2.527 203 C HA 0.632 5.092 4.460 -0.001 0.000 0.396 203 C C 0.075 175.143 174.990 0.131 0.000 1.289 203 C CA -0.634 58.360 59.018 -0.039 0.000 2.047 203 C CB -0.562 26.908 27.740 -0.450 0.000 2.568 203 C HN 0.875 nan 8.230 nan 0.000 0.573 204 M N 5.778 125.417 119.600 0.066 0.000 2.327 204 M HA 0.275 4.754 4.480 -0.001 0.000 0.298 204 M C -0.213 176.241 176.300 0.256 0.000 1.065 204 M CA -0.203 55.299 55.300 0.336 0.000 0.916 204 M CB 1.625 34.309 32.600 0.139 0.000 1.630 204 M HN 0.732 nan 8.290 nan 0.000 0.442 205 H N 2.457 121.783 119.070 0.427 0.000 2.855 205 H HA 0.599 5.155 4.556 -0.001 0.000 0.238 205 H C -1.251 174.174 175.328 0.161 0.000 1.847 205 H CA -0.307 55.943 56.048 0.337 0.000 1.368 205 H CB 0.053 30.133 29.762 0.529 0.000 1.758 205 H HN 0.786 nan 8.280 nan 0.000 0.546 206 A N 2.117 124.894 122.820 -0.072 0.000 2.572 206 A HA 0.452 4.771 4.320 -0.001 0.000 0.295 206 A C -0.382 177.181 177.584 -0.035 0.000 1.072 206 A CA -0.643 51.258 52.037 -0.227 0.000 0.691 206 A CB 1.448 19.971 19.000 -0.796 0.000 1.291 206 A HN 0.541 nan 8.150 nan 0.000 0.404 207 S N 0.161 115.856 115.700 -0.010 0.000 2.707 207 S HA 0.919 5.389 4.470 -0.001 0.000 0.276 207 S C 0.050 174.597 174.600 -0.088 0.000 1.179 207 S CA 0.027 58.249 58.200 0.037 0.000 0.992 207 S CB 1.567 64.753 63.200 -0.024 0.000 1.030 207 S HN 2.432 nan 8.310 nan 0.000 0.554 208 A N 1.018 123.727 122.820 -0.184 0.000 2.594 208 A HA 0.725 5.045 4.320 -0.001 0.000 0.296 208 A C -1.295 176.239 177.584 -0.083 0.000 1.061 208 A CA -0.958 50.938 52.037 -0.234 0.000 0.689 208 A CB 1.036 19.564 19.000 -0.788 0.000 1.280 208 A HN 1.203 nan 8.150 nan 0.000 0.406 209 N N -0.658 118.038 118.700 -0.007 0.000 2.732 209 N HA 0.710 5.450 4.740 -0.001 0.000 0.259 209 N C -1.772 173.682 175.510 -0.093 0.000 1.402 209 N CA -0.564 52.470 53.050 -0.026 0.000 0.829 209 N CB 1.844 40.350 38.487 0.032 0.000 1.495 209 N HN 1.308 nan 8.380 nan 0.000 0.511 210 V N -0.691 119.160 119.914 -0.106 0.000 2.760 210 V HA 0.880 5.000 4.120 -0.001 0.000 0.309 210 V C 0.403 176.412 176.094 -0.142 0.000 1.077 210 V CA -0.322 61.895 62.300 -0.138 0.000 0.910 210 V CB 1.259 33.011 31.823 -0.118 0.000 1.008 210 V HN 1.035 nan 8.190 nan 0.000 0.424 211 G N 3.913 112.606 108.800 -0.179 0.000 2.616 211 G HA2 0.331 4.290 3.960 -0.001 0.000 0.268 211 G HA3 0.331 4.290 3.960 -0.001 0.000 0.268 211 G C 0.465 175.304 174.900 -0.101 0.000 1.213 211 G CA -0.439 44.563 45.100 -0.163 0.000 0.926 211 G HN 0.747 nan 8.290 nan 0.000 0.523 212 K N -0.214 120.138 120.400 -0.080 0.000 2.152 212 K HA -0.085 4.235 4.320 -0.001 0.000 0.206 212 K C 2.153 178.725 176.600 -0.046 0.000 1.048 212 K CA 1.012 57.267 56.287 -0.054 0.000 0.933 212 K CB -0.049 32.426 32.500 -0.042 0.000 0.721 212 K HN 0.409 nan 8.250 nan 0.000 0.447 213 Q N -0.524 119.246 119.800 -0.050 0.000 2.415 213 Q HA 0.101 4.440 4.340 -0.001 0.000 0.206 213 Q C 0.813 176.789 176.000 -0.039 0.000 0.946 213 Q CA 0.654 56.435 55.803 -0.036 0.000 0.951 213 Q CB 0.338 29.059 28.738 -0.028 0.000 1.026 213 Q HN 0.528 nan 8.270 nan 0.000 0.510 214 G N 2.264 111.030 108.800 -0.056 0.000 2.143 214 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.249 214 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.249 214 G C -0.310 174.547 174.900 -0.072 0.000 0.981 214 G CA 0.260 45.325 45.100 -0.059 0.000 0.665 214 G HN 0.489 nan 8.290 nan 0.000 0.528 215 D N 0.690 121.039 120.400 -0.085 0.000 2.325 215 D HA 0.390 5.029 4.640 -0.001 0.000 0.251 215 D C 0.407 176.622 176.300 -0.142 0.000 1.196 215 D CA -0.452 53.493 54.000 -0.091 0.000 0.866 215 D CB 2.038 42.793 40.800 -0.075 0.000 1.101 215 D HN 0.101 nan 8.370 nan 0.000 0.476 216 V N 2.977 122.800 119.914 -0.150 0.000 2.546 216 V HA 0.301 4.420 4.120 -0.001 0.000 0.284 216 V C 0.634 176.593 176.094 -0.225 0.000 1.050 216 V CA -0.162 62.014 62.300 -0.207 0.000 0.981 216 V CB 1.476 33.139 31.823 -0.267 0.000 0.990 216 V HN 0.656 nan 8.190 nan 0.000 0.474 217 T N 4.086 118.494 114.554 -0.243 0.000 2.848 217 T HA 0.613 4.962 4.350 -0.001 0.000 0.285 217 T C -0.526 173.895 174.700 -0.465 0.000 0.995 217 T CA -0.446 61.461 62.100 -0.321 0.000 0.970 217 T CB 1.674 70.410 68.868 -0.220 0.000 0.976 217 T HN 0.703 nan 8.240 nan 0.000 0.441 218 V N 0.408 119.996 119.914 -0.543 0.000 2.715 218 V HA 0.869 4.989 4.120 -0.001 0.000 0.310 218 V C -1.460 174.328 176.094 -0.510 0.000 1.054 218 V CA -1.124 60.900 62.300 -0.461 0.000 0.928 218 V CB 1.352 32.924 31.823 -0.418 0.000 1.007 218 V HN 0.714 nan 8.190 nan 0.000 0.437 219 F N 3.350 123.202 119.950 -0.164 0.000 2.434 219 F HA 0.691 5.218 4.527 -0.001 0.000 0.355 219 F C -0.326 175.441 175.800 -0.055 0.000 1.115 219 F CA -0.977 56.999 58.000 -0.038 0.000 1.010 219 F CB 1.075 40.041 39.000 -0.056 0.000 1.234 219 F HN 0.384 nan 8.300 nan 0.000 0.439 220 F N 1.612 121.688 119.950 0.210 0.000 2.389 220 F HA 0.705 5.231 4.527 -0.001 0.000 0.337 220 F C 0.839 176.614 175.800 -0.042 0.000 1.112 220 F CA -0.248 57.852 58.000 0.167 0.000 1.192 220 F CB 1.339 40.513 39.000 0.291 0.000 1.185 220 F HN 0.622 nan 8.300 nan 0.000 0.552 221 G N 2.154 111.102 108.800 0.246 0.000 2.361 221 G HA2 0.316 4.275 3.960 -0.001 0.000 0.299 221 G HA3 0.316 4.275 3.960 -0.001 0.000 0.299 221 G C -1.615 173.407 174.900 0.204 0.000 1.544 221 G CA -1.180 44.030 45.100 0.182 0.000 0.860 221 G HN 0.580 nan 8.290 nan 0.000 0.610 222 L N 0.600 122.001 121.223 0.297 0.000 2.476 222 L HA 0.498 4.838 4.340 -0.001 0.000 0.255 222 L C 1.591 178.571 176.870 0.183 0.000 1.218 222 L CA -0.453 54.582 54.840 0.324 0.000 0.819 222 L CB 1.127 43.350 42.059 0.272 0.000 1.119 222 L HN 0.634 nan 8.230 nan 0.000 0.485 223 S N 0.136 115.974 115.700 0.230 0.000 2.560 223 S HA 0.256 4.726 4.470 -0.001 0.000 0.284 223 S C 0.963 175.613 174.600 0.084 0.000 1.327 223 S CA 0.279 58.561 58.200 0.136 0.000 1.055 223 S CB 0.308 63.617 63.200 0.182 0.000 0.868 223 S HN 0.972 nan 8.310 nan 0.000 0.506 224 G N 2.795 111.618 108.800 0.037 0.000 2.153 224 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.252 224 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.252 224 G C 0.500 175.410 174.900 0.017 0.000 0.994 224 G CA 0.942 46.053 45.100 0.019 0.000 0.698 224 G HN 1.528 nan 8.290 nan 0.000 0.521 225 T N -3.583 110.983 114.554 0.020 0.000 3.129 225 T HA 0.546 4.896 4.350 -0.001 0.000 0.267 225 T C 1.778 176.473 174.700 -0.008 0.000 1.018 225 T CA 1.261 63.373 62.100 0.020 0.000 0.903 225 T CB 0.858 69.760 68.868 0.056 0.000 1.067 225 T HN 2.018 nan 8.240 nan 0.000 0.549 226 G N 1.639 110.417 108.800 -0.038 0.000 2.336 226 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.194 226 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.194 226 G C 0.964 175.780 174.900 -0.140 0.000 0.999 226 G CA 0.098 45.150 45.100 -0.079 0.000 0.669 226 G HN 0.417 nan 8.290 nan 0.000 0.482 227 K N 0.211 120.544 120.400 -0.112 0.000 2.044 227 K HA -0.120 4.200 4.320 -0.001 0.000 0.210 227 K C 2.516 178.981 176.600 -0.224 0.000 1.049 227 K CA 2.090 58.279 56.287 -0.163 0.000 0.927 227 K CB -0.355 32.086 32.500 -0.098 0.000 0.713 227 K HN 0.405 nan 8.250 nan 0.000 0.443 228 T N -0.066 114.401 114.554 -0.144 0.000 2.732 228 T HA -0.132 4.217 4.350 -0.001 0.000 0.261 228 T C 2.025 176.635 174.700 -0.150 0.000 1.040 228 T CA 1.770 63.798 62.100 -0.121 0.000 1.145 228 T CB -0.359 68.473 68.868 -0.061 0.000 0.866 228 T HN 0.322 nan 8.240 nan 0.000 0.427 229 T N 1.447 115.914 114.554 -0.146 0.000 2.867 229 T HA 0.078 4.428 4.350 -0.001 0.000 0.268 229 T C 1.857 176.434 174.700 -0.204 0.000 1.057 229 T CA 0.716 62.730 62.100 -0.144 0.000 1.136 229 T CB -0.411 68.389 68.868 -0.114 0.000 0.874 229 T HN 0.228 nan 8.240 nan 0.000 0.466 230 L N 1.137 122.177 121.223 -0.304 0.000 2.240 230 L HA 0.056 4.396 4.340 -0.001 0.000 0.211 230 L C 2.842 179.322 176.870 -0.649 0.000 1.106 230 L CA 1.282 55.865 54.840 -0.428 0.000 0.793 230 L CB -0.429 41.349 42.059 -0.469 0.000 0.927 230 L HN 0.369 nan 8.230 nan 0.000 0.446 231 S N -0.008 115.256 115.700 -0.727 0.000 2.489 231 S HA 0.100 4.569 4.470 -0.001 0.000 0.228 231 S C 1.184 175.645 174.600 -0.232 0.000 0.995 231 S CA 0.173 58.021 58.200 -0.587 0.000 0.934 231 S CB -0.219 62.724 63.200 -0.429 0.000 0.771 231 S HN 0.216 nan 8.310 nan 0.000 0.522 232 A N 2.180 124.885 122.820 -0.192 0.000 2.671 232 A HA 0.428 4.747 4.320 -0.001 0.000 0.306 232 A C -0.218 177.312 177.584 -0.089 0.000 1.473 232 A CA -0.414 51.560 52.037 -0.104 0.000 1.155 232 A CB -0.203 18.745 19.000 -0.085 0.000 1.123 232 A HN 0.358 nan 8.150 nan 0.000 0.545 233 D N 3.297 123.660 120.400 -0.061 0.000 2.391 233 D HA 0.392 5.031 4.640 -0.001 0.000 0.245 233 D C -1.930 174.351 176.300 -0.032 0.000 1.069 233 D CA -1.666 52.313 54.000 -0.036 0.000 0.831 233 D CB 2.234 43.036 40.800 0.003 0.000 1.204 233 D HN 0.121 nan 8.370 nan 0.000 0.503 234 P HA -0.090 nan 4.420 nan 0.000 0.217 234 P C 0.981 178.264 177.300 -0.028 0.000 1.148 234 P CA 1.631 64.713 63.100 -0.030 0.000 0.828 234 P CB 0.195 31.877 31.700 -0.030 0.000 0.783 235 H N -1.837 117.217 119.070 -0.025 0.000 2.551 235 H HA 0.367 4.923 4.556 -0.001 0.000 0.271 235 H C 0.799 176.098 175.328 -0.048 0.000 0.984 235 H CA -0.274 55.755 56.048 -0.031 0.000 1.164 235 H CB -0.264 nan 29.762 nan 0.000 1.437 235 H HN 0.126 nan 8.280 nan 0.000 0.550 236 R N 0.386 120.857 120.500 -0.048 0.000 2.686 236 R HA 0.298 4.638 4.340 -0.001 0.000 0.283 236 R C -1.113 175.156 176.300 -0.051 0.000 0.978 236 R CA -0.742 55.318 56.100 -0.068 0.000 0.897 236 R CB 1.788 32.034 30.300 -0.089 0.000 1.192 236 R HN 0.444 nan 8.270 nan 0.000 0.457 237 N N 1.791 120.458 118.700 -0.055 0.000 2.497 237 N HA 0.057 4.797 4.740 -0.001 0.000 0.271 237 N C -0.669 174.817 175.510 -0.040 0.000 1.142 237 N CA -0.411 52.614 53.050 -0.043 0.000 0.965 237 N CB 0.774 39.235 38.487 -0.044 0.000 1.077 237 N HN 0.161 nan 8.380 nan 0.000 0.462 238 L N 3.626 124.833 121.223 -0.026 0.000 2.380 238 L HA 0.200 4.540 4.340 -0.001 0.000 0.273 238 L C 0.419 177.279 176.870 -0.017 0.000 1.138 238 L CA 0.518 55.348 54.840 -0.017 0.000 0.832 238 L CB 0.583 42.642 42.059 -0.001 0.000 1.124 238 L HN 0.635 nan 8.230 nan 0.000 0.454 239 I N 2.868 123.433 120.570 -0.009 0.000 2.947 239 I HA 0.382 4.552 4.170 -0.001 0.000 0.263 239 I C 0.970 177.157 176.117 0.117 0.000 1.130 239 I CA 0.496 61.803 61.300 0.011 0.000 1.448 239 I CB 0.124 38.111 38.000 -0.023 0.000 1.222 239 I HN 0.742 nan 8.210 nan 0.000 0.453 240 G N 0.476 109.403 108.800 0.211 0.000 2.579 240 G HA2 0.208 4.167 3.960 -0.001 0.000 0.292 240 G HA3 0.208 4.167 3.960 -0.001 0.000 0.292 240 G C -1.206 173.826 174.900 0.220 0.000 1.484 240 G CA -0.120 45.118 45.100 0.231 0.000 0.813 240 G HN 0.128 nan 8.290 nan 0.000 0.515 241 D N -1.083 119.374 120.400 0.095 0.000 2.395 241 D HA 0.189 4.829 4.640 -0.001 0.000 0.213 241 D C 0.369 176.678 176.300 0.015 0.000 1.110 241 D CA 0.294 54.312 54.000 0.031 0.000 0.835 241 D CB 1.273 42.066 40.800 -0.013 0.000 0.965 241 D HN 0.346 nan 8.370 nan 0.000 0.505 242 D N -0.374 120.053 120.400 0.044 0.000 1.927 242 D HA 0.058 4.698 4.640 -0.001 0.000 0.390 242 D C -0.753 175.555 176.300 0.014 0.000 1.045 242 D CA 0.307 54.301 54.000 -0.011 0.000 0.947 242 D CB 0.715 41.507 40.800 -0.014 0.000 1.818 242 D HN 0.131 nan 8.370 nan 0.000 0.543 243 E N -0.307 119.862 120.200 -0.052 0.000 2.278 243 E HA 0.534 4.883 4.350 -0.001 0.000 0.272 243 E C -1.300 175.072 176.600 -0.380 0.000 0.890 243 E CA -0.621 55.721 56.400 -0.097 0.000 0.770 243 E CB 2.100 31.732 29.700 -0.113 0.000 1.212 243 E HN 0.149 nan 8.360 nan 0.000 0.415 244 H N -0.393 118.569 119.070 -0.178 0.000 2.985 244 H HA 0.591 5.146 4.556 -0.001 0.000 0.360 244 H C -1.119 173.982 175.328 -0.378 0.000 1.221 244 H CA -0.808 55.077 56.048 -0.272 0.000 1.121 244 H CB 1.797 31.407 29.762 -0.253 0.000 1.854 244 H HN 0.181 nan 8.280 nan 0.000 0.551 245 V N 1.153 120.733 119.914 -0.558 0.000 2.588 245 V HA 0.142 4.261 4.120 -0.001 0.000 0.304 245 V C -1.140 174.729 176.094 -0.376 0.000 1.042 245 V CA -0.823 61.111 62.300 -0.610 0.000 0.877 245 V CB 1.956 33.038 31.823 -1.235 0.000 0.996 245 V HN 0.653 nan 8.190 nan 0.000 0.425 246 W N 5.544 126.701 121.300 -0.237 0.000 2.291 246 W HA 0.624 5.283 4.660 -0.001 0.000 0.312 246 W C 0.411 176.881 176.519 -0.082 0.000 1.061 246 W CA -0.534 56.740 57.345 -0.118 0.000 1.296 246 W CB 1.218 30.691 29.460 0.021 0.000 1.223 246 W HN 0.822 nan 8.180 nan 0.000 0.421 247 T N 0.848 115.547 114.554 0.242 0.000 2.819 247 T HA 0.256 4.605 4.350 -0.001 0.000 0.271 247 T C 1.022 175.898 174.700 0.294 0.000 0.986 247 T CA -0.014 62.094 62.100 0.014 0.000 0.989 247 T CB 1.123 69.695 68.868 -0.493 0.000 1.396 247 T HN 0.419 nan 8.240 nan 0.000 0.597 248 D N -0.352 120.218 120.400 0.283 0.000 2.312 248 D HA -0.079 4.560 4.640 -0.001 0.000 0.211 248 D C 1.612 178.183 176.300 0.451 0.000 0.964 248 D CA 0.441 54.678 54.000 0.394 0.000 0.877 248 D CB -0.036 40.963 40.800 0.331 0.000 0.924 248 D HN 0.469 nan 8.370 nan 0.000 0.515 249 R N 0.205 120.870 120.500 0.277 0.000 2.290 249 R HA 0.343 4.682 4.340 -0.001 0.000 0.197 249 R C 1.152 177.324 176.300 -0.213 0.000 0.913 249 R CA 0.556 56.741 56.100 0.142 0.000 1.040 249 R CB 1.102 31.513 30.300 0.184 0.000 0.992 249 R HN 0.309 nan 8.270 nan 0.000 0.500 250 G N 0.559 109.132 108.800 -0.379 0.000 2.225 250 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.203 250 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.203 250 G C -0.963 173.802 174.900 -0.224 0.000 1.335 250 G CA -0.365 44.351 45.100 -0.640 0.000 1.183 250 G HN 0.120 nan 8.290 nan 0.000 0.488 251 V N -1.272 118.485 119.914 -0.261 0.000 2.881 251 V HA 0.983 5.102 4.120 -0.001 0.000 0.316 251 V C -0.309 175.802 176.094 0.029 0.000 1.070 251 V CA -0.418 61.770 62.300 -0.187 0.000 0.976 251 V CB 1.380 33.014 31.823 -0.315 0.000 1.038 251 V HN 2.039 nan 8.190 nan 0.000 0.446 252 F N 0.676 120.634 119.950 0.014 0.000 2.591 252 F HA 0.678 5.205 4.527 -0.001 0.000 0.309 252 F C -0.884 174.932 175.800 0.028 0.000 1.098 252 F CA -1.381 56.638 58.000 0.032 0.000 0.937 252 F CB 1.292 40.322 39.000 0.050 0.000 1.250 252 F HN 0.608 nan 8.300 nan 0.000 0.447 253 N N 2.976 121.802 118.700 0.210 0.000 2.520 253 N HA 0.251 4.990 4.740 -0.001 0.000 0.273 253 N C 0.727 176.343 175.510 0.178 0.000 1.155 253 N CA -0.163 52.774 53.050 -0.189 0.000 0.967 253 N CB 0.933 39.282 38.487 -0.231 0.000 1.092 253 N HN 0.880 nan 8.380 nan 0.000 0.457 254 I N 1.406 121.952 120.570 -0.039 0.000 2.617 254 I HA -0.090 4.079 4.170 -0.001 0.000 0.256 254 I C 0.592 176.747 176.117 0.063 0.000 1.167 254 I CA 0.825 62.193 61.300 0.114 0.000 1.469 254 I CB 0.038 38.024 38.000 -0.024 0.000 1.098 254 I HN 0.531 nan 8.210 nan 0.000 0.436 255 E N -0.207 119.987 120.200 -0.010 0.000 2.239 255 E HA 0.371 4.721 4.350 -0.001 0.000 0.261 255 E C 0.475 177.128 176.600 0.088 0.000 1.016 255 E CA -0.245 56.138 56.400 -0.028 0.000 0.882 255 E CB 1.078 30.709 29.700 -0.115 0.000 1.190 255 E HN 0.111 nan 8.360 nan 0.000 0.415 256 G N 0.109 108.902 108.800 -0.012 0.000 3.324 256 G HA2 0.435 4.395 3.960 -0.001 0.000 0.251 256 G HA3 0.435 4.395 3.960 -0.001 0.000 0.251 256 G C 0.181 175.054 174.900 -0.044 0.000 1.072 256 G CA 0.366 45.485 45.100 0.031 0.000 0.787 256 G HN 0.551 nan 8.290 nan 0.000 0.537 257 G N -1.372 107.354 108.800 -0.123 0.000 2.619 257 G HA2 0.446 4.405 3.960 -0.001 0.000 0.305 257 G HA3 0.446 4.405 3.960 -0.001 0.000 0.305 257 G C -1.723 173.017 174.900 -0.267 0.000 1.330 257 G CA -0.415 44.561 45.100 -0.207 0.000 0.789 257 G HN 0.288 nan 8.290 nan 0.000 0.487 258 C N -0.746 118.270 119.300 -0.472 0.000 2.482 258 C HA 0.586 5.045 4.460 -0.001 0.000 0.317 258 C C -1.060 173.635 174.990 -0.491 0.000 1.197 258 C CA -0.678 58.055 59.018 -0.475 0.000 1.432 258 C CB 0.848 28.283 27.740 -0.508 0.000 2.062 258 C HN 0.617 nan 8.230 nan 0.000 0.471 259 Y N 2.764 122.869 120.300 -0.324 0.000 2.902 259 Y HA 0.593 5.142 4.550 -0.001 0.000 0.353 259 Y C 0.366 176.228 175.900 -0.062 0.000 1.116 259 Y CA -0.906 57.107 58.100 -0.145 0.000 1.222 259 Y CB -0.202 38.261 38.460 0.005 0.000 1.302 259 Y HN 0.846 nan 8.280 nan 0.000 0.590 260 A N 3.905 126.684 122.820 -0.067 0.000 2.340 260 A HA 0.373 4.693 4.320 -0.001 0.000 0.268 260 A C 0.038 177.571 177.584 -0.084 0.000 1.100 260 A CA -0.725 51.281 52.037 -0.051 0.000 0.803 260 A CB 0.357 19.388 19.000 0.052 0.000 1.043 260 A HN 0.646 nan 8.150 nan 0.000 0.488 261 K N 1.041 121.392 120.400 -0.081 0.000 2.412 261 K HA 0.242 4.562 4.320 -0.001 0.000 0.281 261 K C 0.946 177.532 176.600 -0.023 0.000 1.027 261 K CA 0.486 56.733 56.287 -0.067 0.000 0.989 261 K CB 0.831 33.304 32.500 -0.045 0.000 0.935 261 K HN 0.732 nan 8.250 nan 0.000 0.475 262 A N 4.062 126.894 122.820 0.019 0.000 2.178 262 A HA 0.011 4.331 4.320 -0.001 0.000 0.211 262 A C 0.652 178.273 177.584 0.061 0.000 1.157 262 A CA -0.099 51.991 52.037 0.088 0.000 0.780 262 A CB -0.104 19.046 19.000 0.250 0.000 0.828 262 A HN 0.711 nan 8.150 nan 0.000 0.476 263 I N 1.044 121.618 120.570 0.008 0.000 2.828 263 I HA 0.298 4.467 4.170 -0.001 0.000 0.292 263 I C 1.368 177.394 176.117 -0.152 0.000 1.206 263 I CA 1.260 62.536 61.300 -0.041 0.000 1.420 263 I CB -0.281 37.711 38.000 -0.014 0.000 1.368 263 I HN 0.601 nan 8.210 nan 0.000 0.556 264 G N 5.832 114.404 108.800 -0.380 0.000 2.168 264 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.263 264 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.263 264 G C 0.420 175.049 174.900 -0.452 0.000 0.977 264 G CA 0.259 44.973 45.100 -0.643 0.000 0.659 264 G HN 0.660 nan 8.290 nan 0.000 0.533 265 L N 0.878 121.844 121.223 -0.428 0.000 2.499 265 L HA 0.338 4.677 4.340 -0.001 0.000 0.273 265 L C 0.644 177.303 176.870 -0.352 0.000 1.195 265 L CA 0.660 55.208 54.840 -0.488 0.000 0.882 265 L CB 0.295 41.784 42.059 -0.949 0.000 1.133 265 L HN 0.685 nan 8.230 nan 0.000 0.483 266 N N 2.880 121.448 118.700 -0.219 0.000 2.484 266 N HA 0.366 5.106 4.740 -0.001 0.000 0.269 266 N C -2.484 172.765 175.510 -0.434 0.000 1.237 266 N CA -1.420 51.456 53.050 -0.289 0.000 0.838 266 N CB 1.593 40.036 38.487 -0.073 0.000 1.593 266 N HN 0.083 nan 8.380 nan 0.000 0.485 267 P HA -0.115 nan 4.420 nan 0.000 0.230 267 P C 0.428 177.586 177.300 -0.235 0.000 1.158 267 P CA 0.725 63.517 63.100 -0.513 0.000 0.769 267 P CB 0.295 31.632 31.700 -0.605 0.000 0.807 268 K N -0.243 120.042 120.400 -0.191 0.000 2.044 268 K HA 0.016 4.335 4.320 -0.001 0.000 0.204 268 K C 2.335 178.883 176.600 -0.087 0.000 1.045 268 K CA 1.987 58.207 56.287 -0.112 0.000 0.951 268 K CB -1.707 30.743 32.500 -0.084 0.000 0.738 268 K HN 0.484 nan 8.250 nan 0.000 0.443 269 T N -1.598 112.906 114.554 -0.083 0.000 3.040 269 T HA 0.182 4.532 4.350 -0.001 0.000 0.250 269 T C 0.386 175.041 174.700 -0.075 0.000 1.058 269 T CA 0.142 62.201 62.100 -0.068 0.000 0.988 269 T CB 0.217 69.055 68.868 -0.050 0.000 0.993 269 T HN 0.076 nan 8.240 nan 0.000 0.519 270 E N 0.758 120.904 120.200 -0.089 0.000 4.090 270 E HA 0.248 4.597 4.350 -0.001 0.000 0.235 270 E C 0.557 177.121 176.600 -0.059 0.000 1.187 270 E CA -0.162 56.191 56.400 -0.078 0.000 1.308 270 E CB 1.032 30.678 29.700 -0.091 0.000 1.222 270 E HN 0.420 nan 8.360 nan 0.000 0.414 271 K N 0.916 121.280 120.400 -0.060 0.000 2.001 271 K HA -0.214 4.105 4.320 -0.001 0.000 0.214 271 K C 0.951 177.551 176.600 -0.000 0.000 1.050 271 K CA 2.024 58.292 56.287 -0.031 0.000 0.934 271 K CB 0.249 32.723 32.500 -0.043 0.000 0.718 271 K HN -0.033 nan 8.250 nan 0.000 0.443 272 D N 0.555 120.934 120.400 -0.034 0.000 2.104 272 D HA -0.172 4.468 4.640 -0.001 0.000 0.194 272 D C 1.943 178.179 176.300 -0.107 0.000 0.994 272 D CA 1.406 55.373 54.000 -0.055 0.000 0.830 272 D CB -0.166 40.603 40.800 -0.051 0.000 0.959 272 D HN 0.331 nan 8.370 nan 0.000 0.452 273 I N -0.346 120.162 120.570 -0.104 0.000 2.252 273 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 273 I C 2.290 178.282 176.117 -0.208 0.000 1.102 273 I CA 0.764 61.956 61.300 -0.180 0.000 1.385 273 I CB -0.294 37.665 38.000 -0.068 0.000 1.064 273 I HN 0.012 nan 8.210 nan 0.000 0.414 274 Y N 2.167 122.318 120.300 -0.248 0.000 2.165 274 Y HA -0.314 4.236 4.550 -0.001 0.000 0.286 274 Y C 2.104 177.906 175.900 -0.163 0.000 1.155 274 Y CA 1.838 59.779 58.100 -0.265 0.000 1.164 274 Y CB -0.272 38.046 38.460 -0.238 0.000 0.978 274 Y HN 0.188 nan 8.280 nan 0.000 0.513 275 D N 0.055 120.455 120.400 0.000 0.000 2.310 275 D HA -0.092 4.547 4.640 -0.001 0.000 0.212 275 D C 2.046 178.239 176.300 -0.178 0.000 0.965 275 D CA 1.115 55.079 54.000 -0.059 0.000 0.879 275 D CB -0.317 40.483 40.800 -0.000 0.000 0.921 275 D HN 0.518 nan 8.370 nan 0.000 0.510 276 A N 0.228 122.882 122.820 -0.276 0.000 2.119 276 A HA 0.006 4.325 4.320 -0.001 0.000 0.216 276 A C 1.337 178.826 177.584 -0.158 0.000 1.152 276 A CA 0.151 51.992 52.037 -0.327 0.000 0.708 276 A CB 0.133 18.603 19.000 -0.884 0.000 0.805 276 A HN 0.079 nan 8.150 nan 0.000 0.460 277 V N 3.012 122.812 119.914 -0.190 0.000 2.055 277 V HA 0.210 4.330 4.120 -0.001 0.000 0.248 277 V C 0.665 176.744 176.094 -0.025 0.000 1.476 277 V CA 0.118 62.398 62.300 -0.034 0.000 1.417 277 V CB -1.718 30.103 31.823 -0.004 0.000 1.465 277 V HN 0.711 nan 8.190 nan 0.000 0.502 278 R N 1.595 122.124 120.500 0.048 0.000 3.176 278 R HA 0.555 4.894 4.340 -0.001 0.000 0.247 278 R C -0.305 176.083 176.300 0.145 0.000 1.382 278 R CA -1.027 55.108 56.100 0.058 0.000 1.040 278 R CB 0.728 31.024 30.300 -0.007 0.000 1.426 278 R HN 0.114 nan 8.270 nan 0.000 0.485 279 F N 1.025 120.996 119.950 0.035 0.000 2.623 279 F HA 0.202 4.728 4.527 -0.001 0.000 0.383 279 F C 1.255 177.152 175.800 0.162 0.000 1.077 279 F CA 2.370 60.409 58.000 0.065 0.000 1.268 279 F CB 0.485 39.499 39.000 0.024 0.000 1.053 279 F HN 0.884 nan 8.300 nan 0.000 0.571 280 G N 3.127 111.503 108.800 -0.707 0.000 2.232 280 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.226 280 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.226 280 G C 0.025 174.824 174.900 -0.168 0.000 0.996 280 G CA -0.073 44.793 45.100 -0.391 0.000 0.626 280 G HN 1.299 nan 8.290 nan 0.000 0.509 281 A N -0.444 122.354 122.820 -0.037 0.000 2.269 281 A HA 0.886 5.206 4.320 -0.001 0.000 0.319 281 A C -0.086 177.511 177.584 0.022 0.000 1.110 281 A CA 0.010 52.067 52.037 0.034 0.000 0.847 281 A CB 1.807 20.909 19.000 0.171 0.000 1.161 281 A HN 1.154 nan 8.150 nan 0.000 0.497 282 V N 0.078 120.045 119.914 0.087 0.000 2.680 282 V HA 0.683 4.802 4.120 -0.001 0.000 0.309 282 V C 0.202 176.364 176.094 0.113 0.000 1.052 282 V CA -0.264 62.091 62.300 0.093 0.000 0.908 282 V CB 1.635 33.573 31.823 0.191 0.000 1.001 282 V HN 1.229 nan 8.190 nan 0.000 0.431 283 A N 3.268 126.108 122.820 0.034 0.000 2.287 283 A HA 0.724 5.043 4.320 -0.001 0.000 0.317 283 A C -0.415 177.142 177.584 -0.045 0.000 1.220 283 A CA -0.484 51.571 52.037 0.031 0.000 0.835 283 A CB 0.774 19.763 19.000 -0.017 0.000 1.180 283 A HN 0.834 nan 8.150 nan 0.000 0.500 284 E N 2.849 123.055 120.200 0.009 0.000 2.129 284 E HA 0.307 4.656 4.350 -0.001 0.000 0.268 284 E C -0.484 176.101 176.600 -0.025 0.000 0.900 284 E CA -0.536 55.837 56.400 -0.045 0.000 0.755 284 E CB 0.285 30.045 29.700 0.100 0.000 1.117 284 E HN 0.699 nan 8.360 nan 0.000 0.410 285 N N 1.872 120.515 118.700 -0.095 0.000 2.782 285 N HA -0.166 4.573 4.740 -0.001 0.000 0.251 285 N C -0.866 174.609 175.510 -0.058 0.000 1.101 285 N CA 0.729 53.735 53.050 -0.073 0.000 0.764 285 N CB -2.062 36.416 38.487 -0.014 0.000 1.122 285 N HN 0.336 nan 8.380 nan 0.000 0.561 286 C N 0.264 119.518 119.300 -0.077 0.000 2.382 286 C HA 0.637 5.097 4.460 -0.001 0.000 0.363 286 C C 1.154 176.077 174.990 -0.112 0.000 1.213 286 C CA -0.685 58.277 59.018 -0.093 0.000 2.363 286 C CB 1.745 29.408 27.740 -0.129 0.000 2.397 286 C HN 0.120 nan 8.230 nan 0.000 0.573 287 V N 3.184 123.029 119.914 -0.116 0.000 2.435 287 V HA 0.423 4.542 4.120 -0.001 0.000 0.290 287 V C -0.324 175.694 176.094 -0.125 0.000 1.030 287 V CA -0.404 61.838 62.300 -0.096 0.000 0.881 287 V CB 1.301 33.089 31.823 -0.057 0.000 0.983 287 V HN 0.550 nan 8.190 nan 0.000 0.445 288 L N 3.502 124.664 121.223 -0.103 0.000 2.343 288 L HA 0.451 4.791 4.340 -0.001 0.000 0.275 288 L C 0.385 177.218 176.870 -0.062 0.000 1.056 288 L CA 0.068 54.847 54.840 -0.101 0.000 0.804 288 L CB 1.054 43.061 42.059 -0.085 0.000 1.203 288 L HN 0.628 nan 8.230 nan 0.000 0.440 289 D N 2.103 122.471 120.400 -0.052 0.000 2.343 289 D HA 0.116 4.756 4.640 -0.001 0.000 0.255 289 D C 0.917 177.206 176.300 -0.019 0.000 1.187 289 D CA 0.346 54.331 54.000 -0.025 0.000 0.875 289 D CB 1.476 42.270 40.800 -0.010 0.000 1.136 289 D HN 0.595 nan 8.370 nan 0.000 0.469 290 K N 3.999 124.391 120.400 -0.013 0.000 2.074 290 K HA -0.260 4.060 4.320 -0.001 0.000 0.209 290 K C 2.347 178.943 176.600 -0.006 0.000 1.048 290 K CA 2.427 58.709 56.287 -0.010 0.000 0.926 290 K CB -1.184 nan 32.500 nan 0.000 0.713 290 K HN 0.650 nan 8.250 nan 0.000 0.444 291 R N 0.729 121.228 120.500 -0.003 0.000 2.070 291 R HA -0.100 4.240 4.340 -0.001 0.000 0.232 291 R C 2.756 179.057 176.300 0.002 0.000 1.138 291 R CA 2.708 58.809 56.100 0.001 0.000 0.936 291 R CB -1.704 nan 30.300 nan 0.000 0.839 291 R HN 0.905 nan 8.270 nan 0.000 0.429 292 T N -4.880 109.676 114.554 0.003 0.000 3.022 292 T HA 0.379 4.729 4.350 -0.001 0.000 0.250 292 T C 1.708 176.409 174.700 0.002 0.000 1.060 292 T CA 1.101 63.206 62.100 0.007 0.000 1.013 292 T CB 0.559 69.438 68.868 0.018 0.000 0.982 292 T HN 1.629 nan 8.240 nan 0.000 0.508 293 G N 1.314 110.109 108.800 -0.009 0.000 2.148 293 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.254 293 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.254 293 G C -0.271 174.612 174.900 -0.028 0.000 0.981 293 G CA 0.150 45.239 45.100 -0.018 0.000 0.670 293 G HN 0.663 nan 8.290 nan 0.000 0.528 294 E N -0.500 119.687 120.200 -0.023 0.000 2.277 294 E HA 0.553 4.903 4.350 -0.001 0.000 0.274 294 E C 0.739 177.274 176.600 -0.107 0.000 1.022 294 E CA -0.812 55.570 56.400 -0.031 0.000 0.853 294 E CB 1.255 30.974 29.700 0.032 0.000 1.086 294 E HN 0.356 nan 8.360 nan 0.000 0.397 295 I N 1.956 122.385 120.570 -0.235 0.000 2.588 295 I HA -0.043 4.127 4.170 -0.001 0.000 0.283 295 I C 0.376 176.220 176.117 -0.456 0.000 1.119 295 I CA 0.124 61.142 61.300 -0.471 0.000 1.419 295 I CB 0.425 37.845 38.000 -0.966 0.000 1.394 295 I HN 0.412 nan 8.210 nan 0.000 0.562 296 D N 6.582 126.802 120.400 -0.299 0.000 2.500 296 D HA 0.112 4.751 4.640 -0.001 0.000 0.219 296 D C 0.684 176.907 176.300 -0.127 0.000 1.137 296 D CA -0.314 53.629 54.000 -0.095 0.000 0.946 296 D CB 0.309 41.104 40.800 -0.007 0.000 1.022 296 D HN 0.264 nan 8.370 nan 0.000 0.518 297 F N 1.635 121.593 119.950 0.012 0.000 2.583 297 F HA -0.115 4.411 4.527 -0.001 0.000 0.297 297 F C 1.140 176.765 175.800 -0.292 0.000 1.131 297 F CA 0.717 58.627 58.000 -0.150 0.000 1.467 297 F CB -0.315 38.555 39.000 -0.216 0.000 1.097 297 F HN 0.478 nan 8.300 nan 0.000 0.586 298 Y N -1.569 118.827 120.300 0.160 0.000 2.478 298 Y HA 0.078 4.628 4.550 -0.001 0.000 0.261 298 Y C 0.891 176.824 175.900 0.055 0.000 1.127 298 Y CA -0.430 57.730 58.100 0.100 0.000 1.288 298 Y CB -0.035 38.472 38.460 0.077 0.000 1.084 298 Y HN -0.220 nan 8.280 nan 0.000 0.530 299 D N 1.794 122.275 120.400 0.136 0.000 2.336 299 D HA 0.020 4.659 4.640 -0.001 0.000 0.249 299 D C -0.082 176.244 176.300 0.042 0.000 1.213 299 D CA 0.314 54.358 54.000 0.074 0.000 0.870 299 D CB 0.584 41.403 40.800 0.032 0.000 1.076 299 D HN 0.436 nan 8.370 nan 0.000 0.483 300 E N 1.543 121.771 120.200 0.047 0.000 2.585 300 E HA 0.011 4.360 4.350 -0.001 0.000 0.206 300 E C 1.473 178.086 176.600 0.021 0.000 1.007 300 E CA -0.082 56.337 56.400 0.031 0.000 1.028 300 E CB 0.422 30.145 29.700 0.039 0.000 1.087 300 E HN 0.423 nan 8.360 nan 0.000 0.455 301 S N 0.228 115.939 115.700 0.018 0.000 2.419 301 S HA -0.146 4.324 4.470 -0.001 0.000 0.233 301 S C 1.891 176.496 174.600 0.008 0.000 1.016 301 S CA 0.687 58.895 58.200 0.013 0.000 0.974 301 S CB -0.221 62.986 63.200 0.011 0.000 0.786 301 S HN 0.263 nan 8.310 nan 0.000 0.492 302 I N 1.237 121.807 120.570 0.001 0.000 2.339 302 I HA 0.083 4.252 4.170 -0.001 0.000 0.245 302 I C 1.233 177.352 176.117 0.002 0.000 1.096 302 I CA 0.628 61.926 61.300 -0.003 0.000 1.408 302 I CB 0.050 38.037 38.000 -0.021 0.000 1.092 302 I HN 0.688 nan 8.210 nan 0.000 0.423 303 C N -1.836 117.466 119.300 0.003 0.000 3.231 303 C HA 0.286 4.745 4.460 -0.001 0.000 0.343 303 C C 0.035 175.030 174.990 0.008 0.000 1.349 303 C CA -1.278 57.742 59.018 0.003 0.000 1.209 303 C CB 1.421 29.159 27.740 -0.003 0.000 1.475 303 C HN 0.205 nan 8.230 nan 0.000 0.460 304 K N 0.399 120.802 120.400 0.005 0.000 2.500 304 K HA 0.162 4.482 4.320 -0.001 0.000 0.206 304 K C 0.357 176.960 176.600 0.006 0.000 1.034 304 K CA 0.384 56.677 56.287 0.011 0.000 1.179 304 K CB -0.137 32.371 32.500 0.013 0.000 0.884 304 K HN 0.565 nan 8.250 nan 0.000 0.493 305 N N 1.298 119.999 118.700 0.002 0.000 2.571 305 N HA -0.021 4.718 4.740 -0.001 0.000 0.298 305 N C -0.873 174.652 175.510 0.024 0.000 1.671 305 N CA -0.241 52.811 53.050 0.003 0.000 0.900 305 N CB 0.470 38.943 38.487 -0.022 0.000 1.365 305 N HN 0.036 nan 8.380 nan 0.000 0.493 306 T N -1.014 113.553 114.554 0.021 0.000 2.932 306 T HA 0.345 4.694 4.350 -0.001 0.000 0.312 306 T C 0.223 174.933 174.700 0.017 0.000 1.071 306 T CA -0.233 61.886 62.100 0.031 0.000 1.128 306 T CB 1.014 69.904 68.868 0.037 0.000 0.984 306 T HN 0.076 nan 8.240 nan 0.000 0.549 307 R N 0.761 121.278 120.500 0.029 0.000 2.774 307 R HA 0.700 5.039 4.340 -0.001 0.000 0.272 307 R C -1.064 175.304 176.300 0.113 0.000 1.000 307 R CA -0.898 55.192 56.100 -0.017 0.000 0.906 307 R CB 2.296 32.464 30.300 -0.221 0.000 1.227 307 R HN 0.773 nan 8.270 nan 0.000 0.468 308 V N -2.126 117.878 119.914 0.149 0.000 2.760 308 V HA 0.952 5.071 4.120 -0.001 0.000 0.309 308 V C -0.735 175.513 176.094 0.258 0.000 1.077 308 V CA -1.031 61.415 62.300 0.243 0.000 0.910 308 V CB 1.902 33.903 31.823 0.297 0.000 1.008 308 V HN 0.891 nan 8.190 nan 0.000 0.424 309 A N 4.305 127.277 122.820 0.254 0.000 2.356 309 A HA 1.029 5.348 4.320 -0.001 0.000 0.310 309 A C -1.123 176.449 177.584 -0.019 0.000 1.075 309 A CA -0.657 51.417 52.037 0.061 0.000 0.746 309 A CB 1.443 20.553 19.000 0.184 0.000 1.221 309 A HN 1.975 nan 8.150 nan 0.000 0.443 310 Y N -0.336 119.904 120.300 -0.100 0.000 2.581 310 Y HA 0.758 5.308 4.550 -0.001 0.000 0.337 310 Y C -3.368 172.342 175.900 -0.316 0.000 1.108 310 Y CA -3.274 54.669 58.100 -0.263 0.000 1.033 310 Y CB 0.543 38.887 38.460 -0.193 0.000 1.318 310 Y HN 0.403 nan 8.280 nan 0.000 0.459 311 P HA 0.192 nan 4.420 nan 0.000 0.272 311 P C 0.761 178.071 177.300 0.016 0.000 1.230 311 P CA -0.315 62.677 63.100 -0.180 0.000 0.788 311 P CB 1.082 32.664 31.700 -0.198 0.000 0.949 312 L N 1.073 122.320 121.223 0.039 0.000 2.131 312 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 312 L C 2.267 179.219 176.870 0.137 0.000 1.092 312 L CA 2.093 56.995 54.840 0.104 0.000 0.759 312 L CB -0.886 41.218 42.059 0.075 0.000 0.903 312 L HN 0.469 nan 8.230 nan 0.000 0.435 313 S N -1.896 113.884 115.700 0.133 0.000 2.465 313 S HA -0.232 4.237 4.470 -0.001 0.000 0.241 313 S C 1.595 176.333 174.600 0.230 0.000 1.000 313 S CA 0.939 59.234 58.200 0.159 0.000 0.964 313 S CB -0.780 62.514 63.200 0.157 0.000 0.763 313 S HN 0.564 nan 8.310 nan 0.000 0.512 314 H N -0.069 119.037 119.070 0.061 0.000 2.551 314 H HA 0.259 4.815 4.556 -0.001 0.000 0.266 314 H C -0.195 175.097 175.328 -0.061 0.000 0.977 314 H CA -0.029 56.015 56.048 -0.006 0.000 1.163 314 H CB 0.216 29.954 29.762 -0.040 0.000 1.381 314 H HN 0.366 nan 8.280 nan 0.000 0.581 315 I N 2.348 122.984 120.570 0.111 0.000 2.330 315 I HA 0.089 4.259 4.170 -0.001 0.000 0.289 315 I C 0.700 176.833 176.117 0.027 0.000 1.001 315 I CA -0.471 60.853 61.300 0.039 0.000 1.193 315 I CB 0.607 38.653 38.000 0.077 0.000 1.345 315 I HN 0.194 nan 8.210 nan 0.000 0.461 316 E N 3.841 124.041 120.200 -0.001 0.000 2.415 316 E HA 0.428 4.777 4.350 -0.001 0.000 0.263 316 E C 1.274 177.872 176.600 -0.004 0.000 0.995 316 E CA 0.257 56.655 56.400 -0.003 0.000 0.915 316 E CB 0.339 nan 29.700 nan 0.000 0.951 316 E HN 1.085 nan 8.360 nan 0.000 0.449 317 G N 0.614 109.412 108.800 -0.003 0.000 2.299 317 G HA2 0.070 4.030 3.960 -0.001 0.000 0.237 317 G HA3 0.070 4.030 3.960 -0.001 0.000 0.237 317 G C 0.966 175.862 174.900 -0.007 0.000 1.027 317 G CA 0.506 45.601 45.100 -0.009 0.000 0.619 317 G HN 2.085 nan 8.290 nan 0.000 0.513 318 A N 1.256 124.079 122.820 0.005 0.000 2.540 318 A HA 0.553 4.873 4.320 -0.001 0.000 0.239 318 A C 0.939 178.521 177.584 -0.003 0.000 1.061 318 A CA 0.204 52.244 52.037 0.005 0.000 0.758 318 A CB 0.065 19.084 19.000 0.031 0.000 0.991 318 A HN 1.027 nan 8.150 nan 0.000 0.502 319 L N 2.854 124.063 121.223 -0.025 0.000 2.490 319 L HA 0.018 4.357 4.340 -0.001 0.000 0.274 319 L C 1.825 178.684 176.870 -0.019 0.000 1.201 319 L CA 0.099 54.920 54.840 -0.033 0.000 0.869 319 L CB 0.621 42.643 42.059 -0.063 0.000 1.123 319 L HN 0.987 nan 8.230 nan 0.000 0.484 320 S N 2.395 118.100 115.700 0.009 0.000 2.355 320 S HA -0.130 4.340 4.470 -0.001 0.000 0.222 320 S C 0.970 175.617 174.600 0.079 0.000 1.031 320 S CA 1.052 59.279 58.200 0.045 0.000 0.993 320 S CB 0.104 63.328 63.200 0.039 0.000 0.859 320 S HN 0.606 nan 8.310 nan 0.000 0.453 321 K N 1.200 121.629 120.400 0.048 0.000 2.347 321 K HA 0.523 4.842 4.320 -0.001 0.000 0.262 321 K C -0.840 175.718 176.600 -0.070 0.000 1.052 321 K CA -0.324 56.022 56.287 0.098 0.000 0.946 321 K CB 0.821 33.360 32.500 0.065 0.000 1.220 321 K HN 0.213 nan 8.250 nan 0.000 0.450 322 A N 7.093 129.657 122.820 -0.427 0.000 3.026 322 A HA 0.264 4.583 4.320 -0.001 0.000 0.272 322 A C -0.040 177.417 177.584 -0.212 0.000 1.782 322 A CA -0.370 51.367 52.037 -0.500 0.000 1.451 322 A CB -1.085 17.379 19.000 -0.894 0.000 1.081 322 A HN 0.778 nan 8.150 nan 0.000 0.611 323 I N -2.737 117.794 120.570 -0.066 0.000 2.894 323 I HA 0.964 5.134 4.170 -0.001 0.000 0.302 323 I C -0.379 175.719 176.117 -0.033 0.000 1.188 323 I CA -1.070 60.240 61.300 0.018 0.000 1.014 323 I CB 2.300 40.334 38.000 0.057 0.000 1.242 323 I HN 0.392 nan 8.210 nan 0.000 0.430 324 A N 2.645 125.430 122.820 -0.059 0.000 2.493 324 A HA 0.861 5.180 4.320 -0.001 0.000 0.300 324 A C -0.195 177.289 177.584 -0.167 0.000 1.152 324 A CA -0.232 51.743 52.037 -0.105 0.000 0.643 324 A CB 0.519 19.444 19.000 -0.126 0.000 1.316 324 A HN 1.210 nan 8.150 nan 0.000 0.469 325 G N -0.965 107.730 108.800 -0.174 0.000 2.529 325 G HA2 0.456 4.415 3.960 -0.001 0.000 0.277 325 G HA3 0.456 4.415 3.960 -0.001 0.000 0.277 325 G C -0.260 174.414 174.900 -0.376 0.000 1.383 325 G CA -0.358 44.605 45.100 -0.230 0.000 1.050 325 G HN 0.693 nan 8.290 nan 0.000 0.526 326 H N 0.466 119.423 119.070 -0.189 0.000 2.767 326 H HA 0.183 4.739 4.556 -0.001 0.000 0.316 326 H C -1.884 173.221 175.328 -0.371 0.000 1.059 326 H CA -1.165 54.690 56.048 -0.322 0.000 1.461 326 H CB 0.747 30.332 29.762 -0.295 0.000 1.475 326 H HN 0.095 nan 8.280 nan 0.000 0.531 327 P HA -0.096 nan 4.420 nan 0.000 0.257 327 P C 0.936 178.149 177.300 -0.145 0.000 1.162 327 P CA 0.542 63.349 63.100 -0.488 0.000 0.762 327 P CB 0.721 31.910 31.700 -0.852 0.000 0.753 328 K N 3.499 123.852 120.400 -0.079 0.000 2.166 328 K HA 0.033 4.352 4.320 -0.001 0.000 0.201 328 K C 0.137 176.774 176.600 0.061 0.000 1.052 328 K CA 0.767 57.070 56.287 0.026 0.000 0.969 328 K CB 0.272 32.788 32.500 0.026 0.000 0.761 328 K HN 0.409 nan 8.250 nan 0.000 0.459 329 N N 0.702 119.415 118.700 0.021 0.000 2.314 329 N HA 0.215 4.954 4.740 -0.001 0.000 0.294 329 N C -1.637 173.857 175.510 -0.026 0.000 1.029 329 N CA -0.438 52.669 53.050 0.095 0.000 0.845 329 N CB 2.546 41.102 38.487 0.114 0.000 1.321 329 N HN -0.194 nan 8.380 nan 0.000 0.481 330 V N 3.442 123.379 119.914 0.038 0.000 2.409 330 V HA 0.530 4.649 4.120 -0.001 0.000 0.291 330 V C 0.047 176.120 176.094 -0.036 0.000 1.020 330 V CA -0.601 61.698 62.300 -0.003 0.000 0.848 330 V CB 1.512 33.358 31.823 0.039 0.000 0.990 330 V HN 0.509 nan 8.190 nan 0.000 0.430 331 I N 4.984 125.543 120.570 -0.018 0.000 2.433 331 I HA 0.501 4.671 4.170 -0.001 0.000 0.292 331 I C -1.106 175.188 176.117 0.295 0.000 1.001 331 I CA -0.431 60.883 61.300 0.024 0.000 1.119 331 I CB 1.881 39.830 38.000 -0.085 0.000 1.289 331 I HN 0.361 nan 8.210 nan 0.000 0.438 332 F N 6.186 126.191 119.950 0.091 0.000 2.411 332 F HA 0.464 4.990 4.527 -0.001 0.000 0.352 332 F C 0.002 175.698 175.800 -0.174 0.000 1.123 332 F CA -1.196 56.721 58.000 -0.138 0.000 1.044 332 F CB 1.041 40.038 39.000 -0.005 0.000 1.135 332 F HN 0.122 nan 8.300 nan 0.000 0.461 333 L N 3.142 124.286 121.223 -0.132 0.000 2.257 333 L HA 0.393 4.732 4.340 -0.001 0.000 0.290 333 L C 0.390 177.254 176.870 -0.011 0.000 1.044 333 L CA -0.328 54.498 54.840 -0.023 0.000 0.810 333 L CB 1.402 43.472 42.059 0.019 0.000 1.193 333 L HN 0.557 nan 8.230 nan 0.000 0.425 334 T N 1.778 116.410 114.554 0.129 0.000 2.788 334 T HA 0.181 4.530 4.350 -0.001 0.000 0.296 334 T C 0.047 174.818 174.700 0.118 0.000 1.009 334 T CA -0.627 61.598 62.100 0.210 0.000 0.949 334 T CB 0.374 69.473 68.868 0.386 0.000 0.946 334 T HN 0.489 nan 8.240 nan 0.000 0.453 335 N N 4.741 123.477 118.700 0.059 0.000 3.050 335 N HA 0.091 4.830 4.740 -0.001 0.000 0.289 335 N C -0.565 174.983 175.510 0.064 0.000 1.209 335 N CA -0.480 52.605 53.050 0.059 0.000 1.154 335 N CB 0.088 38.604 38.487 0.048 0.000 1.444 335 N HN 0.574 nan 8.380 nan 0.000 0.529 336 D N 1.445 121.940 120.400 0.158 0.000 2.342 336 D HA 0.135 4.774 4.640 -0.001 0.000 0.260 336 D C 0.859 177.371 176.300 0.353 0.000 1.278 336 D CA -0.160 54.017 54.000 0.296 0.000 0.910 336 D CB 0.800 41.871 40.800 0.451 0.000 1.079 336 D HN 0.464 nan 8.370 nan 0.000 0.496 337 A N 3.605 126.561 122.820 0.226 0.000 2.119 337 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 337 A C 1.547 179.060 177.584 -0.117 0.000 1.152 337 A CA 0.437 52.452 52.037 -0.036 0.000 0.708 337 A CB -0.450 18.392 19.000 -0.263 0.000 0.805 337 A HN 0.624 nan 8.150 nan 0.000 0.460 338 F N -0.548 119.558 119.950 0.261 0.000 2.710 338 F HA 0.275 4.802 4.527 -0.001 0.000 0.298 338 F C 1.922 177.996 175.800 0.457 0.000 1.137 338 F CA 0.771 58.959 58.000 0.313 0.000 1.444 338 F CB -0.009 39.187 39.000 0.327 0.000 1.111 338 F HN 0.342 nan 8.300 nan 0.000 0.580 339 G N 0.729 109.874 108.800 0.575 0.000 2.176 339 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.252 339 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.252 339 G C 0.786 176.126 174.900 0.733 0.000 1.024 339 G CA 0.567 46.018 45.100 0.586 0.000 0.755 339 G HN 0.524 nan 8.290 nan 0.000 0.507 340 V N -3.980 116.259 119.914 0.541 0.000 3.645 340 V HA 0.551 4.670 4.120 -0.001 0.000 0.275 340 V C 1.297 177.505 176.094 0.190 0.000 1.356 340 V CA 0.136 62.670 62.300 0.389 0.000 1.051 340 V CB 0.143 32.066 31.823 0.167 0.000 0.828 340 V HN 0.233 nan 8.190 nan 0.000 0.441 341 M N 2.158 121.843 119.600 0.143 0.000 2.217 341 M HA 0.471 4.951 4.480 -0.001 0.000 0.354 341 M C -2.561 173.717 176.300 -0.038 0.000 1.225 341 M CA -2.232 53.068 55.300 0.000 0.000 1.137 341 M CB 0.414 33.099 32.600 0.142 0.000 1.576 341 M HN 0.047 nan 8.290 nan 0.000 0.461 342 P HA 0.154 nan 4.420 nan 0.000 0.272 342 P C -2.008 175.231 177.300 -0.102 0.000 1.223 342 P CA -0.940 62.026 63.100 -0.223 0.000 0.784 342 P CB -0.013 31.500 31.700 -0.311 0.000 0.923 343 P HA -0.098 nan 4.420 nan 0.000 0.218 343 P C 0.037 177.305 177.300 -0.054 0.000 1.148 343 P CA 1.362 64.419 63.100 -0.072 0.000 0.822 343 P CB 0.318 31.956 31.700 -0.103 0.000 0.784 344 V N -2.441 117.443 119.914 -0.049 0.000 2.950 344 V HA 0.712 4.832 4.120 -0.001 0.000 0.295 344 V C -2.023 174.113 176.094 0.070 0.000 1.297 344 V CA -0.779 61.533 62.300 0.022 0.000 0.962 344 V CB 1.893 33.730 31.823 0.023 0.000 1.081 344 V HN -0.002 nan 8.190 nan 0.000 0.432 345 A N 5.816 128.707 122.820 0.119 0.000 2.449 345 A HA 0.866 5.186 4.320 -0.001 0.000 0.302 345 A C -0.815 176.850 177.584 0.134 0.000 1.048 345 A CA -0.819 51.289 52.037 0.118 0.000 0.708 345 A CB 1.808 20.776 19.000 -0.053 0.000 1.274 345 A HN 0.960 nan 8.150 nan 0.000 0.410 346 R N 2.849 123.397 120.500 0.079 0.000 2.198 346 R HA 0.522 4.862 4.340 -0.001 0.000 0.339 346 R C -1.076 175.054 176.300 -0.283 0.000 1.020 346 R CA -0.377 55.526 56.100 -0.329 0.000 0.864 346 R CB 0.159 30.065 30.300 -0.655 0.000 1.105 346 R HN 0.730 nan 8.270 nan 0.000 0.463 347 L N 3.980 125.013 121.223 -0.316 0.000 2.371 347 L HA 0.262 4.602 4.340 -0.001 0.000 0.272 347 L C 1.093 177.876 176.870 -0.144 0.000 1.124 347 L CA -0.535 54.209 54.840 -0.161 0.000 0.816 347 L CB 1.318 43.303 42.059 -0.122 0.000 1.129 347 L HN 0.733 nan 8.230 nan 0.000 0.448 348 T N -1.439 113.112 114.554 -0.005 0.000 2.788 348 T HA 0.131 4.481 4.350 -0.001 0.000 0.280 348 T C 1.188 175.895 174.700 0.011 0.000 0.984 348 T CA -0.603 61.487 62.100 -0.017 0.000 0.972 348 T CB 1.242 70.143 68.868 0.055 0.000 1.039 348 T HN 0.537 nan 8.240 nan 0.000 0.530 349 S N 0.512 116.213 115.700 0.001 0.000 2.382 349 S HA -0.068 4.401 4.470 -0.001 0.000 0.228 349 S C 2.458 177.114 174.600 0.093 0.000 1.027 349 S CA 1.093 59.311 58.200 0.029 0.000 0.991 349 S CB -1.006 62.199 63.200 0.008 0.000 0.823 349 S HN 0.865 nan 8.310 nan 0.000 0.469 350 A N 1.368 124.247 122.820 0.097 0.000 1.898 350 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 350 A C 2.102 179.826 177.584 0.233 0.000 1.181 350 A CA 1.360 53.476 52.037 0.133 0.000 0.620 350 A CB -0.601 18.452 19.000 0.088 0.000 0.819 350 A HN 0.556 nan 8.150 nan 0.000 0.442 351 Q N -0.536 119.422 119.800 0.264 0.000 2.119 351 Q HA -0.051 4.288 4.340 -0.001 0.000 0.201 351 Q C 2.421 178.798 176.000 0.629 0.000 0.972 351 Q CA 1.146 57.238 55.803 0.482 0.000 0.847 351 Q CB -0.420 28.541 28.738 0.373 0.000 0.903 351 Q HN 0.672 nan 8.270 nan 0.000 0.433 352 A N 1.247 124.306 122.820 0.399 0.000 1.873 352 A HA -0.289 4.031 4.320 -0.001 0.000 0.218 352 A C 2.116 180.048 177.584 0.580 0.000 1.193 352 A CA 1.934 54.247 52.037 0.460 0.000 0.629 352 A CB -0.633 18.483 19.000 0.193 0.000 0.826 352 A HN 0.399 nan 8.150 nan 0.000 0.447 353 M N -1.293 118.543 119.600 0.392 0.000 2.082 353 M HA -0.142 4.337 4.480 -0.001 0.000 0.258 353 M C 1.897 178.394 176.300 0.328 0.000 1.071 353 M CA 2.363 57.863 55.300 0.333 0.000 1.103 353 M CB -0.792 31.944 32.600 0.228 0.000 1.307 353 M HN 0.435 nan 8.290 nan 0.000 0.409 354 F N -0.618 119.449 119.950 0.195 0.000 2.065 354 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 354 F C 1.507 177.338 175.800 0.051 0.000 1.112 354 F CA 2.214 60.246 58.000 0.055 0.000 1.212 354 F CB -0.882 38.139 39.000 0.035 0.000 0.975 354 F HN 0.287 nan 8.300 nan 0.000 0.476 355 W N -0.590 120.910 121.300 0.333 0.000 2.374 355 W HA -0.132 4.527 4.660 -0.001 0.000 0.288 355 W C 2.450 179.015 176.519 0.075 0.000 1.218 355 W CA 1.541 59.065 57.345 0.298 0.000 1.245 355 W CB -1.004 28.837 29.460 0.635 0.000 1.126 355 W HN 0.160 nan 8.180 nan 0.000 0.545 356 F N 0.859 120.837 119.950 0.046 0.000 2.084 356 F HA -0.244 4.283 4.527 -0.001 0.000 0.296 356 F C 2.362 177.936 175.800 -0.377 0.000 1.111 356 F CA 2.156 59.925 58.000 -0.386 0.000 1.224 356 F CB -0.503 38.369 39.000 -0.213 0.000 0.991 356 F HN -0.210 nan 8.300 nan 0.000 0.471 357 V N -1.588 118.107 119.914 -0.365 0.000 2.548 357 V HA -0.228 3.891 4.120 -0.001 0.000 0.249 357 V C 2.153 177.976 176.094 -0.450 0.000 1.055 357 V CA 1.304 63.309 62.300 -0.490 0.000 1.065 357 V CB -0.741 30.778 31.823 -0.506 0.000 0.681 357 V HN 0.354 nan 8.190 nan 0.000 0.462 358 M N 1.260 120.524 119.600 -0.561 0.000 2.132 358 M HA 0.146 4.625 4.480 -0.001 0.000 0.263 358 M C 1.880 178.007 176.300 -0.289 0.000 1.065 358 M CA 1.638 56.698 55.300 -0.401 0.000 1.122 358 M CB -1.677 30.488 32.600 -0.726 0.000 1.365 358 M HN 0.806 nan 8.290 nan 0.000 0.411 359 G N 0.918 109.366 108.800 -0.586 0.000 2.323 359 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.292 359 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.292 359 G C -0.232 174.357 174.900 -0.518 0.000 1.040 359 G CA 0.261 44.733 45.100 -1.047 0.000 0.942 359 G HN 0.569 nan 8.290 nan 0.000 0.506 360 Y N 0.992 121.130 120.300 -0.270 0.000 2.569 360 Y HA 0.519 5.068 4.550 -0.001 0.000 0.332 360 Y C 0.802 176.755 175.900 0.089 0.000 1.120 360 Y CA 0.973 58.892 58.100 -0.303 0.000 1.416 360 Y CB 0.928 39.275 38.460 -0.187 0.000 1.210 360 Y HN 0.475 nan 8.280 nan 0.000 0.528 361 T N 3.213 117.287 114.554 -0.800 0.000 2.651 361 T HA 0.786 5.136 4.350 -0.001 0.000 0.279 361 T C -1.997 172.427 174.700 -0.460 0.000 1.447 361 T CA -0.040 61.783 62.100 -0.461 0.000 1.056 361 T CB 0.272 69.179 68.868 0.065 0.000 1.904 361 T HN 1.081 nan 8.240 nan 0.000 0.437 362 A N 1.331 124.053 122.820 -0.164 0.000 2.540 362 A HA 0.703 5.022 4.320 -0.001 0.000 0.297 362 A C -1.467 176.111 177.584 -0.011 0.000 1.056 362 A CA -0.646 51.335 52.037 -0.092 0.000 0.700 362 A CB 1.383 20.347 19.000 -0.059 0.000 1.280 362 A HN 0.585 nan 8.150 nan 0.000 0.398 363 N N 0.657 119.355 118.700 -0.003 0.000 2.499 363 N HA 0.480 5.220 4.740 -0.001 0.000 0.281 363 N C 0.199 175.725 175.510 0.027 0.000 1.098 363 N CA -0.006 53.058 53.050 0.024 0.000 0.979 363 N CB 1.615 40.111 38.487 0.016 0.000 1.121 363 N HN 0.903 nan 8.380 nan 0.000 0.466 364 V N 1.304 121.241 119.914 0.039 0.000 2.997 364 V HA 0.668 4.788 4.120 -0.001 0.000 0.311 364 V C -1.755 174.354 176.094 0.025 0.000 1.066 364 V CA -1.369 60.952 62.300 0.036 0.000 1.039 364 V CB 0.087 31.934 31.823 0.039 0.000 1.081 364 V HN 0.535 nan 8.190 nan 0.000 0.467 375 A N 2.347 125.152 122.820 -0.025 0.000 2.468 375 A HA 0.340 4.660 4.320 -0.001 0.000 0.295 375 A C 0.971 178.520 177.584 -0.057 0.000 0.906 375 A CA 1.196 53.224 52.037 -0.014 0.000 1.156 375 A CB -0.399 18.627 19.000 0.043 0.000 0.738 375 A HN 1.295 nan 8.150 nan 0.000 0.393 376 R N 4.719 125.201 120.500 -0.030 0.000 2.202 376 R HA 0.614 4.954 4.340 -0.001 0.000 0.334 376 R C -2.616 173.674 176.300 -0.015 0.000 1.036 376 R CA -1.622 54.462 56.100 -0.025 0.000 0.878 376 R CB -0.525 nan 30.300 nan 0.000 1.067 376 R HN 0.703 nan 8.270 nan 0.000 0.457 377 P HA 0.313 nan 4.420 nan 0.000 0.267 377 P C -0.346 176.971 177.300 0.029 0.000 1.200 377 P CA 0.001 63.141 63.100 0.066 0.000 0.772 377 P CB 0.612 32.526 31.700 0.356 0.000 0.855 378 I N 1.205 121.700 120.570 -0.124 0.000 2.882 378 I HA 0.397 4.566 4.170 -0.001 0.000 0.298 378 I C -1.703 174.238 176.117 -0.293 0.000 1.462 378 I CA -0.958 60.288 61.300 -0.089 0.000 1.000 378 I CB 1.359 39.332 38.000 -0.045 0.000 1.340 378 I HN 0.056 nan 8.210 nan 0.000 0.462 379 F N 4.572 124.496 119.950 -0.043 0.000 2.347 379 F HA 0.436 4.962 4.527 -0.001 0.000 0.366 379 F C 0.269 175.961 175.800 -0.180 0.000 1.107 379 F CA -0.483 57.442 58.000 -0.125 0.000 1.058 379 F CB 1.818 40.727 39.000 -0.153 0.000 1.236 379 F HN 0.224 nan 8.300 nan 0.000 0.456 380 S N 2.687 118.307 115.700 -0.134 0.000 2.601 380 S HA 0.338 4.807 4.470 -0.001 0.000 0.312 380 S C -0.275 174.129 174.600 -0.326 0.000 1.107 380 S CA -0.569 57.520 58.200 -0.184 0.000 1.129 380 S CB 0.263 63.389 63.200 -0.122 0.000 0.982 380 S HN 0.526 nan 8.310 nan 0.000 0.469 381 S N 2.863 118.387 115.700 -0.293 0.000 2.810 381 S HA -0.066 4.403 4.470 -0.001 0.000 0.329 381 S C 1.071 175.362 174.600 -0.514 0.000 1.231 381 S CA 0.374 58.351 58.200 -0.372 0.000 1.042 381 S CB -0.643 62.386 63.200 -0.285 0.000 0.756 381 S HN 1.117 nan 8.310 nan 0.000 0.504 382 C N 2.166 120.961 119.300 -0.841 0.000 4.233 382 C HA -0.251 4.209 4.460 -0.001 0.000 0.292 382 C C 0.705 175.558 174.990 -0.227 0.000 1.469 382 C CA 0.252 58.589 59.018 -1.135 0.000 2.013 382 C CB -3.068 24.101 27.740 -0.951 0.000 1.282 382 C HN 1.073 nan 8.230 nan 0.000 0.796 383 F N -2.206 117.658 119.950 -0.144 0.000 3.091 383 F HA -0.132 4.395 4.527 -0.001 0.000 0.288 383 F C 1.098 177.104 175.800 0.342 0.000 0.907 383 F CA 1.250 59.326 58.000 0.127 0.000 1.028 383 F CB -1.559 37.593 39.000 0.254 0.000 1.022 383 F HN 0.704 nan 8.300 nan 0.000 0.665 384 G N -1.057 107.877 108.800 0.223 0.000 5.580 384 G HA2 0.403 4.363 3.960 -0.001 0.000 0.197 384 G HA3 0.403 4.363 3.960 -0.001 0.000 0.197 384 G C 1.025 175.800 174.900 -0.208 0.000 0.741 384 G CA 0.185 45.393 45.100 0.180 0.000 0.692 384 G HN 0.658 nan 8.290 nan 0.000 0.300 385 G N 1.896 110.548 108.800 -0.246 0.000 2.547 385 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.221 385 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.221 385 G C 0.026 174.657 174.900 -0.449 0.000 1.140 385 G CA 1.613 46.511 45.100 -0.336 0.000 0.760 385 G HN 0.443 nan 8.290 nan 0.000 0.583 386 P HA 0.057 nan 4.420 nan 0.000 0.230 386 P C 0.674 177.417 177.300 -0.929 0.000 1.158 386 P CA 0.733 63.316 63.100 -0.862 0.000 0.769 386 P CB -0.081 30.934 31.700 -1.141 0.000 0.807 387 F N -2.548 117.265 119.950 -0.228 0.000 2.728 387 F HA 0.215 4.741 4.527 -0.001 0.000 0.314 387 F C 1.027 176.590 175.800 -0.396 0.000 1.094 387 F CA -0.519 57.370 58.000 -0.185 0.000 1.217 387 F CB -0.219 38.746 39.000 -0.059 0.000 1.056 387 F HN -0.305 nan 8.300 nan 0.000 0.577 388 L N 0.760 121.644 121.223 -0.566 0.000 2.461 388 L HA 0.103 4.443 4.340 -0.001 0.000 0.272 388 L C 1.033 177.781 176.870 -0.203 0.000 1.197 388 L CA -0.249 54.190 54.840 -0.668 0.000 0.836 388 L CB 0.962 42.688 42.059 -0.556 0.000 1.105 388 L HN -0.015 nan 8.230 nan 0.000 0.477 389 V N 0.844 120.754 119.914 -0.007 0.000 2.806 389 V HA 0.118 4.238 4.120 -0.001 0.000 0.239 389 V C 1.226 177.252 176.094 -0.113 0.000 1.113 389 V CA 0.415 62.691 62.300 -0.041 0.000 1.137 389 V CB -0.053 31.764 31.823 -0.011 0.000 0.865 389 V HN 0.678 nan 8.190 nan 0.000 0.482 390 R N 0.233 120.734 120.500 0.002 0.000 2.580 390 R HA 0.277 4.616 4.340 -0.001 0.000 0.267 390 R C 0.127 176.448 176.300 0.035 0.000 1.125 390 R CA -0.516 55.479 56.100 -0.175 0.000 1.188 390 R CB 0.048 29.978 30.300 -0.616 0.000 1.155 390 R HN 0.403 nan 8.270 nan 0.000 0.586 391 H N 0.099 119.127 119.070 -0.070 0.000 2.771 391 H HA 0.034 4.590 4.556 -0.001 0.000 0.364 391 H C 0.859 176.289 175.328 0.169 0.000 1.133 391 H CA 0.663 56.726 56.048 0.025 0.000 1.423 391 H CB 1.218 30.984 29.762 0.007 0.000 1.425 391 H HN 0.630 nan 8.280 nan 0.000 0.606 392 A N 3.169 125.906 122.820 -0.138 0.000 1.917 392 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 392 A C 2.470 180.294 177.584 0.399 0.000 1.182 392 A CA 2.679 54.803 52.037 0.145 0.000 0.633 392 A CB -1.284 17.720 19.000 0.006 0.000 0.819 392 A HN 0.905 nan 8.150 nan 0.000 0.448 393 T N -3.290 111.678 114.554 0.691 0.000 2.833 393 T HA -0.191 4.158 4.350 -0.001 0.000 0.269 393 T C 1.675 176.525 174.700 0.250 0.000 1.054 393 T CA 1.474 63.817 62.100 0.405 0.000 1.135 393 T CB -0.577 68.464 68.868 0.288 0.000 0.869 393 T HN 0.390 nan 8.240 nan 0.000 0.466 394 F N 1.701 121.707 119.950 0.093 0.000 2.095 394 F HA -0.071 4.456 4.527 -0.001 0.000 0.298 394 F C 2.035 177.796 175.800 -0.064 0.000 1.104 394 F CA 1.079 59.021 58.000 -0.096 0.000 1.232 394 F CB -0.477 38.330 39.000 -0.322 0.000 0.987 394 F HN 0.109 nan 8.300 nan 0.000 0.475 395 Y N 0.227 120.732 120.300 0.342 0.000 2.242 395 Y HA 0.015 4.564 4.550 -0.001 0.000 0.291 395 Y C 2.729 178.843 175.900 0.358 0.000 1.137 395 Y CA 1.021 59.335 58.100 0.356 0.000 1.181 395 Y CB -1.405 37.342 38.460 0.477 0.000 0.989 395 Y HN 0.125 nan 8.280 nan 0.000 0.527 396 G N -0.023 109.069 108.800 0.486 0.000 2.440 396 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 396 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 396 G C 1.483 176.499 174.900 0.194 0.000 1.154 396 G CA 1.094 46.466 45.100 0.454 0.000 0.767 396 G HN 0.417 nan 8.290 nan 0.000 0.552 397 E N 0.024 120.258 120.200 0.057 0.000 2.110 397 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 397 E C 2.682 179.217 176.600 -0.109 0.000 0.988 397 E CA 0.822 57.190 56.400 -0.052 0.000 0.804 397 E CB -0.089 29.533 29.700 -0.130 0.000 0.745 397 E HN 0.539 nan 8.360 nan 0.000 0.458 398 Q N 0.283 119.993 119.800 -0.149 0.000 2.050 398 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 398 Q C 2.359 178.299 176.000 -0.100 0.000 0.980 398 Q CA 0.975 56.691 55.803 -0.146 0.000 0.840 398 Q CB -0.150 28.537 28.738 -0.085 0.000 0.898 398 Q HN 0.195 nan 8.270 nan 0.000 0.424 399 L N 0.762 121.977 121.223 -0.013 0.000 2.046 399 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 399 L C 2.195 179.011 176.870 -0.089 0.000 1.077 399 L CA 2.061 56.859 54.840 -0.070 0.000 0.747 399 L CB -0.801 41.136 42.059 -0.203 0.000 0.896 399 L HN 0.133 nan 8.230 nan 0.000 0.432 400 A N -0.623 122.173 122.820 -0.040 0.000 1.883 400 A HA -0.318 4.002 4.320 -0.001 0.000 0.217 400 A C 2.326 179.865 177.584 -0.076 0.000 1.186 400 A CA 2.028 54.049 52.037 -0.026 0.000 0.624 400 A CB -0.866 18.138 19.000 0.006 0.000 0.822 400 A HN 0.645 nan 8.150 nan 0.000 0.444 401 E N -0.530 119.603 120.200 -0.112 0.000 2.051 401 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 401 E C 1.979 178.455 176.600 -0.207 0.000 0.991 401 E CA 1.377 57.691 56.400 -0.144 0.000 0.799 401 E CB -0.058 29.553 29.700 -0.148 0.000 0.748 401 E HN 0.350 nan 8.360 nan 0.000 0.449 402 K N 0.243 120.456 120.400 -0.312 0.000 2.002 402 K HA -0.133 4.187 4.320 -0.001 0.000 0.209 402 K C 2.215 178.650 176.600 -0.276 0.000 1.048 402 K CA 1.758 57.724 56.287 -0.536 0.000 0.930 402 K CB -0.384 31.352 32.500 -1.274 0.000 0.714 402 K HN 0.350 nan 8.250 nan 0.000 0.438 403 M N 0.558 120.080 119.600 -0.130 0.000 2.159 403 M HA -0.184 4.295 4.480 -0.001 0.000 0.263 403 M C 2.437 178.761 176.300 0.042 0.000 1.063 403 M CA 1.469 56.840 55.300 0.118 0.000 1.110 403 M CB -0.336 32.334 32.600 0.117 0.000 1.374 403 M HN 0.207 nan 8.290 nan 0.000 0.411 404 Q N 1.174 120.948 119.800 -0.043 0.000 2.050 404 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 404 Q C 2.051 177.986 176.000 -0.108 0.000 0.980 404 Q CA 1.697 57.462 55.803 -0.063 0.000 0.840 404 Q CB -0.024 28.670 28.738 -0.073 0.000 0.898 404 Q HN 0.421 nan 8.270 nan 0.000 0.424 405 K N -0.866 119.413 120.400 -0.202 0.000 2.097 405 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 405 K C 1.083 177.396 176.600 -0.477 0.000 1.049 405 K CA 1.341 57.404 56.287 -0.372 0.000 0.933 405 K CB 0.059 32.234 32.500 -0.541 0.000 0.717 405 K HN 0.402 nan 8.250 nan 0.000 0.442 406 H N 0.493 119.555 119.070 -0.012 0.000 2.520 406 H HA 0.148 4.704 4.556 -0.001 0.000 0.284 406 H C -0.279 175.099 175.328 0.083 0.000 1.037 406 H CA -0.021 56.062 56.048 0.058 0.000 1.168 406 H CB 0.308 30.194 29.762 0.206 0.000 1.497 406 H HN 0.263 nan 8.280 nan 0.000 0.547 407 N N 1.351 120.108 118.700 0.095 0.000 2.714 407 N HA -0.165 4.575 4.740 -0.001 0.000 0.252 407 N C -0.507 175.061 175.510 0.097 0.000 1.014 407 N CA 0.625 53.714 53.050 0.066 0.000 0.735 407 N CB -1.397 37.116 38.487 0.042 0.000 0.924 407 N HN 0.175 nan 8.380 nan 0.000 0.540 408 S N 0.385 116.172 115.700 0.146 0.000 2.565 408 S HA 0.272 4.742 4.470 -0.001 0.000 0.276 408 S C 0.911 175.524 174.600 0.022 0.000 1.326 408 S CA -0.536 57.746 58.200 0.136 0.000 1.045 408 S CB 1.449 64.797 63.200 0.248 0.000 0.918 408 S HN 0.169 nan 8.310 nan 0.000 0.505 409 R N 1.352 121.853 120.500 0.001 0.000 2.312 409 R HA 0.494 4.833 4.340 -0.001 0.000 0.311 409 R C -1.070 175.041 176.300 -0.314 0.000 1.004 409 R CA -0.575 55.420 56.100 -0.175 0.000 0.902 409 R CB 0.728 31.013 30.300 -0.024 0.000 1.073 409 R HN 0.320 nan 8.270 nan 0.000 0.457 410 V N 3.168 122.744 119.914 -0.563 0.000 2.435 410 V HA 0.434 4.553 4.120 -0.001 0.000 0.290 410 V C -0.783 174.838 176.094 -0.789 0.000 1.030 410 V CA -0.783 61.182 62.300 -0.557 0.000 0.881 410 V CB 0.905 32.459 31.823 -0.447 0.000 0.983 410 V HN 0.682 nan 8.190 nan 0.000 0.445 411 W N 4.119 125.219 121.300 -0.332 0.000 2.936 411 W HA 0.739 5.399 4.660 -0.001 0.000 0.338 411 W C -0.922 175.463 176.519 -0.223 0.000 1.121 411 W CA -0.789 56.420 57.345 -0.226 0.000 1.209 411 W CB 1.712 31.075 29.460 -0.162 0.000 1.420 411 W HN 0.397 nan 8.180 nan 0.000 0.516 412 L N 3.799 125.078 121.223 0.093 0.000 2.298 412 L HA 0.656 4.995 4.340 -0.001 0.000 0.284 412 L C -1.338 175.581 176.870 0.081 0.000 1.013 412 L CA -0.681 54.206 54.840 0.079 0.000 0.824 412 L CB 0.530 42.541 42.059 -0.080 0.000 1.221 412 L HN 0.401 nan 8.230 nan 0.000 0.418 413 L N 4.576 125.859 121.223 0.099 0.000 2.333 413 L HA 0.487 4.826 4.340 -0.001 0.000 0.280 413 L C -0.341 176.567 176.870 0.065 0.000 1.004 413 L CA -0.756 54.118 54.840 0.058 0.000 0.820 413 L CB 1.645 43.730 42.059 0.044 0.000 1.247 413 L HN 0.602 nan 8.230 nan 0.000 0.416 414 N N 1.457 120.183 118.700 0.043 0.000 2.406 414 N HA 0.093 4.832 4.740 -0.001 0.000 0.251 414 N C 0.614 176.143 175.510 0.031 0.000 1.069 414 N CA -0.197 52.893 53.050 0.066 0.000 0.947 414 N CB 1.118 39.647 38.487 0.069 0.000 1.111 414 N HN 0.685 nan 8.380 nan 0.000 0.497 415 T N -0.137 114.438 114.554 0.034 0.000 3.134 415 T HA 0.326 4.675 4.350 -0.001 0.000 0.260 415 T C 1.081 175.759 174.700 -0.036 0.000 1.027 415 T CA -0.051 62.042 62.100 -0.012 0.000 0.913 415 T CB 0.199 69.061 68.868 -0.010 0.000 1.046 415 T HN 0.315 nan 8.240 nan 0.000 0.553 416 G N 0.568 109.379 108.800 0.018 0.000 3.199 416 G HA2 0.521 4.480 3.960 -0.001 0.000 0.184 416 G HA3 0.521 4.480 3.960 -0.001 0.000 0.184 416 G C -0.719 174.088 174.900 -0.156 0.000 1.974 416 G CA -0.607 44.517 45.100 0.040 0.000 0.885 416 G HN 0.451 nan 8.290 nan 0.000 0.575 417 Y N -0.672 119.667 120.300 0.065 0.000 2.621 417 Y HA 0.664 5.213 4.550 -0.001 0.000 0.334 417 Y C 0.367 176.315 175.900 0.079 0.000 1.074 417 Y CA -0.446 57.684 58.100 0.050 0.000 1.149 417 Y CB 2.357 40.839 38.460 0.036 0.000 1.302 417 Y HN 0.586 nan 8.280 nan 0.000 0.501 418 A N -0.274 122.651 122.820 0.175 0.000 2.549 418 A HA 0.584 4.903 4.320 -0.001 0.000 0.297 418 A C 0.427 178.006 177.584 -0.008 0.000 1.061 418 A CA -0.225 51.887 52.037 0.124 0.000 0.690 418 A CB 0.961 19.996 19.000 0.059 0.000 1.287 418 A HN 1.438 nan 8.150 nan 0.000 0.402 419 G N -0.321 108.419 108.800 -0.100 0.000 2.205 419 G HA2 0.333 4.292 3.960 -0.001 0.000 0.261 419 G HA3 0.333 4.292 3.960 -0.001 0.000 0.261 419 G C 1.390 175.611 174.900 -1.132 0.000 0.980 419 G CA 1.139 45.984 45.100 -0.425 0.000 0.632 419 G HN 2.879 nan 8.290 nan 0.000 0.533 420 G N -1.507 106.608 108.800 -1.141 0.000 2.325 420 G HA2 0.565 4.524 3.960 -0.001 0.000 0.295 420 G HA3 0.565 4.524 3.960 -0.001 0.000 0.295 420 G C -0.912 173.723 174.900 -0.443 0.000 1.274 420 G CA -0.364 43.901 45.100 -1.393 0.000 0.857 420 G HN 0.570 nan 8.290 nan 0.000 0.499 421 R N 0.021 120.384 120.500 -0.228 0.000 2.404 421 R HA 0.579 4.919 4.340 -0.001 0.000 0.291 421 R C 1.403 177.557 176.300 -0.243 0.000 1.025 421 R CA 0.104 56.171 56.100 -0.056 0.000 0.991 421 R CB 1.663 32.002 30.300 0.064 0.000 1.053 421 R HN 0.661 nan 8.270 nan 0.000 0.479 422 A N 2.369 124.891 122.820 -0.497 0.000 1.908 422 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 422 A C 1.374 178.723 177.584 -0.393 0.000 1.181 422 A CA 1.961 53.507 52.037 -0.818 0.000 0.627 422 A CB -0.466 17.726 19.000 -1.347 0.000 0.818 422 A HN 0.901 nan 8.150 nan 0.000 0.445 423 D N -0.924 119.302 120.400 -0.291 0.000 2.378 423 D HA -0.092 4.547 4.640 -0.001 0.000 0.227 423 D C 1.299 177.542 176.300 -0.095 0.000 1.012 423 D CA 0.600 54.501 54.000 -0.164 0.000 0.905 423 D CB -0.362 40.358 40.800 -0.135 0.000 0.895 423 D HN 0.511 nan 8.370 nan 0.000 0.532 424 R N -0.801 119.641 120.500 -0.097 0.000 2.577 424 R HA 0.376 4.715 4.340 -0.001 0.000 0.344 424 R C 0.872 177.138 176.300 -0.056 0.000 1.037 424 R CA 0.263 56.333 56.100 -0.051 0.000 1.102 424 R CB 0.812 31.097 30.300 -0.025 0.000 1.313 424 R HN 0.205 nan 8.270 nan 0.000 0.561 425 G N 0.897 109.656 108.800 -0.068 0.000 2.141 425 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.242 425 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.242 425 G C 0.313 175.203 174.900 -0.017 0.000 0.982 425 G CA 0.011 45.091 45.100 -0.033 0.000 0.662 425 G HN 0.487 nan 8.290 nan 0.000 0.527 426 A N -0.343 122.451 122.820 -0.045 0.000 2.448 426 A HA 0.716 5.036 4.320 -0.001 0.000 0.239 426 A C 0.830 178.518 177.584 0.174 0.000 1.080 426 A CA 1.495 53.532 52.037 0.001 0.000 0.779 426 A CB 0.190 19.158 19.000 -0.052 0.000 1.026 426 A HN 1.928 nan 8.150 nan 0.000 0.499 427 K N 1.205 121.673 120.400 0.113 0.000 2.118 427 K HA 0.513 4.832 4.320 -0.001 0.000 0.264 427 K C 0.333 176.937 176.600 0.007 0.000 1.000 427 K CA -0.255 56.077 56.287 0.076 0.000 0.929 427 K CB 0.392 32.896 32.500 0.007 0.000 1.021 427 K HN 0.952 nan 8.250 nan 0.000 0.463 428 R N 1.178 121.546 120.500 -0.220 0.000 2.641 428 R HA 0.288 4.627 4.340 -0.001 0.000 0.269 428 R C 0.236 176.384 176.300 -0.254 0.000 1.074 428 R CA -0.543 55.240 56.100 -0.528 0.000 1.133 428 R CB 0.384 30.346 30.300 -0.563 0.000 1.029 428 R HN 0.754 nan 8.270 nan 0.000 0.488 429 M N 5.513 124.975 119.600 -0.231 0.000 2.327 429 M HA 0.116 4.596 4.480 -0.001 0.000 0.353 429 M C -2.150 174.076 176.300 -0.124 0.000 1.539 429 M CA -1.365 53.861 55.300 -0.124 0.000 1.039 429 M CB 0.533 33.080 32.600 -0.089 0.000 1.967 429 M HN 0.384 nan 8.290 nan 0.000 0.459 430 P HA -0.071 nan 4.420 nan 0.000 0.261 430 P C 0.422 177.668 177.300 -0.089 0.000 1.183 430 P CA -0.053 62.995 63.100 -0.087 0.000 0.761 430 P CB 0.390 32.047 31.700 -0.072 0.000 0.785 431 L N 5.117 126.289 121.223 -0.086 0.000 2.127 431 L HA -0.160 4.180 4.340 -0.001 0.000 0.211 431 L C 2.302 179.123 176.870 -0.081 0.000 1.089 431 L CA 1.799 56.589 54.840 -0.084 0.000 0.757 431 L CB -0.664 41.348 42.059 -0.078 0.000 0.899 431 L HN 0.294 nan 8.230 nan 0.000 0.434 432 R N -1.228 119.227 120.500 -0.075 0.000 2.096 432 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 432 R C 2.020 178.268 176.300 -0.086 0.000 1.127 432 R CA 1.773 57.829 56.100 -0.073 0.000 0.968 432 R CB -0.222 30.041 30.300 -0.063 0.000 0.861 432 R HN 0.360 nan 8.270 nan 0.000 0.440 433 V N 0.191 120.049 119.914 -0.092 0.000 2.358 433 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 433 V C 2.155 178.179 176.094 -0.116 0.000 1.047 433 V CA 2.256 64.490 62.300 -0.109 0.000 1.035 433 V CB -0.462 31.292 31.823 -0.114 0.000 0.658 433 V HN 0.458 nan 8.190 nan 0.000 0.452 434 T N -0.172 114.320 114.554 -0.103 0.000 2.746 434 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 434 T C 2.057 176.690 174.700 -0.111 0.000 1.039 434 T CA 1.533 63.572 62.100 -0.101 0.000 1.142 434 T CB -0.244 68.575 68.868 -0.083 0.000 0.866 434 T HN 0.423 nan 8.240 nan 0.000 0.444 435 R N 1.003 121.442 120.500 -0.101 0.000 2.096 435 R HA 0.059 4.398 4.340 -0.001 0.000 0.235 435 R C 2.843 179.075 176.300 -0.113 0.000 1.127 435 R CA 1.207 57.249 56.100 -0.097 0.000 0.968 435 R CB -0.476 29.775 30.300 -0.081 0.000 0.861 435 R HN 0.361 nan 8.270 nan 0.000 0.440 436 A N 1.318 124.068 122.820 -0.118 0.000 1.902 436 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 436 A C 2.147 179.627 177.584 -0.173 0.000 1.181 436 A CA 1.246 53.204 52.037 -0.131 0.000 0.623 436 A CB -0.473 18.449 19.000 -0.131 0.000 0.818 436 A HN 0.183 nan 8.150 nan 0.000 0.443 437 I N -0.420 120.036 120.570 -0.190 0.000 2.226 437 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 437 I C 2.264 178.184 176.117 -0.328 0.000 1.100 437 I CA 1.277 62.430 61.300 -0.244 0.000 1.374 437 I CB -0.314 37.558 38.000 -0.212 0.000 1.057 437 I HN 0.297 nan 8.210 nan 0.000 0.413 438 I N 0.636 121.029 120.570 -0.295 0.000 2.286 438 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 438 I C 1.970 177.822 176.117 -0.441 0.000 1.115 438 I CA 1.274 62.327 61.300 -0.412 0.000 1.392 438 I CB -0.473 37.391 38.000 -0.226 0.000 1.065 438 I HN 0.251 nan 8.210 nan 0.000 0.418 439 D N 1.110 121.375 120.400 -0.224 0.000 2.178 439 D HA -0.119 4.520 4.640 -0.001 0.000 0.202 439 D C 2.234 178.447 176.300 -0.145 0.000 0.974 439 D CA 1.434 55.365 54.000 -0.115 0.000 0.841 439 D CB -0.051 40.706 40.800 -0.070 0.000 0.953 439 D HN 0.350 nan 8.370 nan 0.000 0.478 440 A N 0.519 123.212 122.820 -0.212 0.000 1.968 440 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 440 A C 2.312 179.741 177.584 -0.259 0.000 1.169 440 A CA 0.529 52.447 52.037 -0.199 0.000 0.638 440 A CB -0.460 18.409 19.000 -0.219 0.000 0.812 440 A HN 0.161 nan 8.150 nan 0.000 0.446 441 I N -1.329 118.963 120.570 -0.463 0.000 2.286 441 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 441 I C 2.235 178.189 176.117 -0.270 0.000 1.104 441 I CA 1.341 62.264 61.300 -0.627 0.000 1.397 441 I CB -0.458 36.882 38.000 -1.100 0.000 1.072 441 I HN 0.453 nan 8.210 nan 0.000 0.417 442 H N 0.186 119.142 119.070 -0.191 0.000 2.495 442 H HA -0.124 4.431 4.556 -0.001 0.000 0.287 442 H C 1.509 176.798 175.328 -0.066 0.000 1.033 442 H CA 0.993 56.976 56.048 -0.108 0.000 1.307 442 H CB 0.072 29.778 29.762 -0.093 0.000 1.401 442 H HN 0.465 nan 8.280 nan 0.000 0.555 443 D N -0.793 119.632 120.400 0.042 0.000 2.348 443 D HA 0.019 4.659 4.640 -0.001 0.000 0.211 443 D C 1.815 178.133 176.300 0.030 0.000 0.998 443 D CA 0.820 54.836 54.000 0.025 0.000 0.873 443 D CB -0.036 40.766 40.800 0.003 0.000 0.925 443 D HN 0.386 nan 8.370 nan 0.000 0.524 444 G N -0.101 108.720 108.800 0.034 0.000 2.199 444 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.254 444 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.254 444 G C 1.281 176.225 174.900 0.074 0.000 0.982 444 G CA 1.232 46.371 45.100 0.065 0.000 0.632 444 G HN 0.607 nan 8.290 nan 0.000 0.529 445 T N -0.906 113.675 114.554 0.045 0.000 2.737 445 T HA 0.135 4.485 4.350 -0.001 0.000 0.265 445 T C 2.353 177.105 174.700 0.087 0.000 1.038 445 T CA 1.363 63.499 62.100 0.059 0.000 1.144 445 T CB -0.198 68.694 68.868 0.039 0.000 0.866 445 T HN 0.373 nan 8.240 nan 0.000 0.434 446 L N 1.210 122.464 121.223 0.052 0.000 2.127 446 L HA -0.118 4.221 4.340 -0.001 0.000 0.211 446 L C 2.500 179.609 176.870 0.399 0.000 1.089 446 L CA 1.874 56.785 54.840 0.119 0.000 0.757 446 L CB -0.463 41.549 42.059 -0.078 0.000 0.899 446 L HN 0.309 nan 8.230 nan 0.000 0.434 447 D N -0.375 120.261 120.400 0.392 0.000 2.363 447 D HA -0.104 4.536 4.640 -0.001 0.000 0.220 447 D C 1.924 178.382 176.300 0.264 0.000 0.994 447 D CA 0.778 55.024 54.000 0.409 0.000 0.890 447 D CB 0.282 41.278 40.800 0.326 0.000 0.906 447 D HN 0.244 nan 8.370 nan 0.000 0.530 448 R N -1.187 119.445 120.500 0.221 0.000 2.373 448 R HA 0.204 4.544 4.340 -0.001 0.000 0.221 448 R C 0.775 177.172 176.300 0.162 0.000 0.893 448 R CA -0.013 56.182 56.100 0.159 0.000 1.049 448 R CB 0.559 30.923 30.300 0.107 0.000 1.119 448 R HN -0.037 nan 8.270 nan 0.000 0.535 449 T N 0.978 115.639 114.554 0.178 0.000 2.726 449 T HA 0.007 4.357 4.350 -0.001 0.000 0.294 449 T C 0.111 174.885 174.700 0.122 0.000 1.013 449 T CA -0.173 61.989 62.100 0.104 0.000 0.996 449 T CB 0.955 69.839 68.868 0.027 0.000 1.016 449 T HN 0.074 nan 8.240 nan 0.000 0.529 450 E N -0.186 120.038 120.200 0.040 0.000 2.301 450 E HA 0.298 4.647 4.350 -0.001 0.000 0.275 450 E C -1.327 175.262 176.600 -0.018 0.000 1.030 450 E CA -0.425 56.025 56.400 0.084 0.000 0.852 450 E CB 0.499 30.231 29.700 0.053 0.000 1.060 450 E HN 0.475 nan 8.360 nan 0.000 0.401 451 Y N 1.187 121.519 120.300 0.053 0.000 2.549 451 Y HA 0.280 4.830 4.550 -0.001 0.000 0.339 451 Y C -0.010 175.940 175.900 0.083 0.000 1.053 451 Y CA -0.760 57.383 58.100 0.072 0.000 1.105 451 Y CB 1.693 40.193 38.460 0.067 0.000 1.258 451 Y HN 0.478 nan 8.280 nan 0.000 0.478 452 E N -0.387 119.969 120.200 0.261 0.000 2.343 452 E HA 0.425 4.775 4.350 -0.001 0.000 0.270 452 E C -1.534 175.224 176.600 0.263 0.000 0.895 452 E CA -1.234 55.291 56.400 0.209 0.000 0.767 452 E CB 2.384 32.166 29.700 0.136 0.000 1.248 452 E HN 0.580 nan 8.360 nan 0.000 0.440 453 E N 1.453 121.797 120.200 0.239 0.000 2.259 453 E HA 0.059 4.409 4.350 -0.001 0.000 0.281 453 E C -1.412 175.336 176.600 0.247 0.000 1.027 453 E CA -0.735 55.803 56.400 0.230 0.000 0.838 453 E CB 0.689 30.499 29.700 0.183 0.000 1.066 453 E HN 0.523 nan 8.360 nan 0.000 0.401 454 Y N 6.886 127.240 120.300 0.089 0.000 2.535 454 Y HA 0.302 4.851 4.550 -0.001 0.000 0.349 454 Y C -2.351 173.647 175.900 0.163 0.000 0.992 454 Y CA -3.039 55.136 58.100 0.125 0.000 1.248 454 Y CB 0.322 38.853 38.460 0.119 0.000 1.124 454 Y HN 0.489 nan 8.280 nan 0.000 0.520 455 P HA -0.016 nan 4.420 nan 0.000 0.265 455 P C 0.867 178.064 177.300 -0.170 0.000 1.167 455 P CA 2.567 65.644 63.100 -0.038 0.000 0.760 455 P CB 0.540 32.255 31.700 0.026 0.000 0.783 456 G N 1.581 110.271 108.800 -0.183 0.000 3.548 456 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.224 456 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.224 456 G C 1.019 175.704 174.900 -0.357 0.000 1.351 456 G CA 0.402 45.308 45.100 -0.324 0.000 0.905 456 G HN 0.509 nan 8.290 nan 0.000 0.561 457 W N 1.008 122.171 121.300 -0.228 0.000 2.402 457 W HA 0.341 5.001 4.660 -0.001 0.000 0.286 457 W C 2.325 178.815 176.519 -0.048 0.000 1.221 457 W CA 1.876 59.154 57.345 -0.112 0.000 1.257 457 W CB -0.293 29.135 29.460 -0.053 0.000 1.120 457 W HN 1.543 nan 8.180 nan 0.000 0.551 458 G N 0.136 108.998 108.800 0.104 0.000 2.162 458 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.260 458 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.260 458 G C 0.149 174.967 174.900 -0.137 0.000 0.976 458 G CA -0.047 45.047 45.100 -0.011 0.000 0.655 458 G HN 0.156 nan 8.290 nan 0.000 0.533 459 L N 1.266 122.512 121.223 0.038 0.000 2.439 459 L HA 0.360 4.699 4.340 -0.001 0.000 0.269 459 L C 0.628 177.405 176.870 -0.155 0.000 1.179 459 L CA -0.758 54.030 54.840 -0.087 0.000 0.828 459 L CB 0.486 42.583 42.059 0.065 0.000 1.106 459 L HN 0.149 nan 8.230 nan 0.000 0.467 460 H N 4.385 123.514 119.070 0.099 0.000 2.690 460 H HA 0.366 4.921 4.556 -0.001 0.000 0.289 460 H C -0.145 175.351 175.328 0.280 0.000 1.089 460 H CA -0.426 55.708 56.048 0.143 0.000 1.299 460 H CB 0.623 30.378 29.762 -0.013 0.000 1.405 460 H HN 0.445 nan 8.280 nan 0.000 0.463 461 I N 1.552 122.342 120.570 0.366 0.000 2.525 461 I HA 0.540 4.710 4.170 -0.001 0.000 0.301 461 I C -2.647 173.540 176.117 0.115 0.000 0.992 461 I CA -2.708 58.735 61.300 0.238 0.000 1.162 461 I CB 2.347 40.364 38.000 0.027 0.000 1.332 461 I HN 0.160 nan 8.210 nan 0.000 0.458 462 P HA 0.197 nan 4.420 nan 0.000 0.279 462 P C -0.553 176.613 177.300 -0.225 0.000 1.239 462 P CA -0.390 62.370 63.100 -0.567 0.000 0.789 462 P CB 1.621 32.985 31.700 -0.560 0.000 0.933 463 K N 1.418 121.723 120.400 -0.157 0.000 2.228 463 K HA -0.042 4.278 4.320 -0.001 0.000 0.202 463 K C 0.319 176.944 176.600 0.041 0.000 1.051 463 K CA 1.221 57.491 56.287 -0.028 0.000 0.960 463 K CB -0.021 32.486 32.500 0.011 0.000 0.743 463 K HN 0.538 nan 8.250 nan 0.000 0.458 464 Y N -0.725 119.491 120.300 -0.140 0.000 2.544 464 Y HA 0.381 4.931 4.550 -0.001 0.000 0.342 464 Y C -1.868 173.958 175.900 -0.123 0.000 1.062 464 Y CA -1.153 56.883 58.100 -0.108 0.000 1.023 464 Y CB 1.705 40.120 38.460 -0.075 0.000 1.308 464 Y HN -0.361 nan 8.280 nan 0.000 0.457 465 V N 4.393 123.657 119.914 -1.083 0.000 2.752 465 V HA 0.651 4.771 4.120 -0.001 0.000 0.302 465 V C -0.335 175.161 176.094 -0.997 0.000 1.133 465 V CA -0.724 61.055 62.300 -0.868 0.000 0.919 465 V CB 1.422 32.988 31.823 -0.429 0.000 1.026 465 V HN 1.117 nan 8.190 nan 0.000 0.429 466 A N 4.820 127.181 122.820 -0.765 0.000 2.567 466 A HA 0.442 4.761 4.320 -0.001 0.000 0.240 466 A C 1.186 178.624 177.584 -0.243 0.000 1.053 466 A CA 0.650 52.472 52.037 -0.358 0.000 0.755 466 A CB -0.136 18.801 19.000 -0.106 0.000 0.978 466 A HN 1.035 nan 8.150 nan 0.000 0.507 467 K N -0.922 119.385 120.400 -0.154 0.000 3.553 467 K HA -0.145 4.175 4.320 -0.001 0.000 0.303 467 K C -0.311 176.210 176.600 -0.133 0.000 1.327 467 K CA 1.269 57.490 56.287 -0.110 0.000 0.983 467 K CB -2.573 29.867 32.500 -0.098 0.000 1.275 467 K HN 0.644 nan 8.250 nan 0.000 0.453 468 V N 2.160 121.957 119.914 -0.195 0.000 2.417 468 V HA 0.292 4.411 4.120 -0.001 0.000 0.291 468 V C -2.136 173.855 176.094 -0.171 0.000 1.024 468 V CA -1.682 60.504 62.300 -0.190 0.000 0.861 468 V CB 1.708 33.394 31.823 -0.228 0.000 0.985 468 V HN -0.100 nan 8.190 nan 0.000 0.436 469 P HA 0.274 nan 4.420 nan 0.000 0.267 469 P C 0.976 178.157 177.300 -0.199 0.000 1.205 469 P CA 0.427 63.441 63.100 -0.143 0.000 0.765 469 P CB 0.709 32.265 31.700 -0.240 0.000 0.828 470 E N 2.906 123.086 120.200 -0.034 0.000 2.118 470 E HA -0.263 4.086 4.350 -0.001 0.000 0.195 470 E C 1.594 178.171 176.600 -0.040 0.000 0.992 470 E CA 1.792 58.181 56.400 -0.019 0.000 0.804 470 E CB -1.576 28.160 29.700 0.061 0.000 0.741 470 E HN 0.776 nan 8.360 nan 0.000 0.458 471 H N -0.246 118.810 119.070 -0.023 0.000 2.543 471 H HA 0.124 4.679 4.556 -0.001 0.000 0.286 471 H C 2.011 177.323 175.328 -0.027 0.000 1.037 471 H CA 1.191 57.224 56.048 -0.024 0.000 1.250 471 H CB -0.291 29.465 29.762 -0.011 0.000 1.373 471 H HN 0.421 nan 8.280 nan 0.000 0.580 472 L N 0.206 121.148 121.223 -0.469 0.000 2.168 472 L HA 0.009 4.348 4.340 -0.001 0.000 0.203 472 L C 2.792 179.548 176.870 -0.191 0.000 1.078 472 L CA 0.197 54.845 54.840 -0.319 0.000 0.780 472 L CB -0.228 41.605 42.059 -0.376 0.000 0.939 472 L HN 0.124 nan 8.230 nan 0.000 0.451 473 L N -0.039 121.071 121.223 -0.189 0.000 2.051 473 L HA -0.214 4.125 4.340 -0.001 0.000 0.214 473 L C 1.093 177.854 176.870 -0.182 0.000 1.076 473 L CA 1.088 55.830 54.840 -0.163 0.000 0.758 473 L CB -0.503 41.473 42.059 -0.138 0.000 0.890 473 L HN 0.327 nan 8.230 nan 0.000 0.433 474 N N -0.459 118.147 118.700 -0.156 0.000 2.546 474 N HA 0.160 4.899 4.740 -0.001 0.000 0.238 474 N C -1.946 173.471 175.510 -0.155 0.000 0.984 474 N CA -2.039 50.895 53.050 -0.195 0.000 0.935 474 N CB 1.591 40.017 38.487 -0.103 0.000 1.122 474 N HN -0.215 nan 8.380 nan 0.000 0.510 475 P HA -0.241 nan 4.420 nan 0.000 0.218 475 P C 1.357 178.687 177.300 0.051 0.000 1.152 475 P CA 1.244 64.395 63.100 0.086 0.000 0.857 475 P CB 0.268 32.089 31.700 0.201 0.000 0.787 476 R N 0.597 120.910 120.500 -0.311 0.000 2.103 476 R HA -0.199 4.140 4.340 -0.001 0.000 0.242 476 R C 1.793 177.790 176.300 -0.505 0.000 1.142 476 R CA 1.927 57.374 56.100 -1.088 0.000 0.960 476 R CB -0.331 29.357 30.300 -1.021 0.000 0.858 476 R HN 0.196 nan 8.270 nan 0.000 0.439 477 K N -0.512 119.756 120.400 -0.221 0.000 2.283 477 K HA -0.028 4.292 4.320 -0.001 0.000 0.202 477 K C 1.845 178.500 176.600 0.092 0.000 1.048 477 K CA 0.974 57.228 56.287 -0.055 0.000 0.948 477 K CB 0.077 32.579 32.500 0.002 0.000 0.742 477 K HN 0.214 nan 8.250 nan 0.000 0.458 478 A N 0.545 123.467 122.820 0.171 0.000 2.072 478 A HA -0.038 4.281 4.320 -0.001 0.000 0.216 478 A C -0.050 177.670 177.584 0.227 0.000 1.156 478 A CA 0.121 52.300 52.037 0.237 0.000 0.701 478 A CB -0.206 18.925 19.000 0.217 0.000 0.816 478 A HN 0.220 nan 8.150 nan 0.000 0.458 479 W N 0.953 122.269 121.300 0.027 0.000 2.287 479 W HA 0.327 4.987 4.660 -0.001 0.000 0.313 479 W C 1.603 178.156 176.519 0.058 0.000 1.267 479 W CA -0.114 57.282 57.345 0.084 0.000 1.201 479 W CB 1.024 30.582 29.460 0.163 0.000 1.196 479 W HN 0.172 nan 8.180 nan 0.000 0.536 480 K N 0.316 120.850 120.400 0.225 0.000 2.025 480 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 480 K C 0.296 177.019 176.600 0.205 0.000 1.049 480 K CA 1.238 57.620 56.287 0.158 0.000 0.933 480 K CB -0.611 31.945 32.500 0.093 0.000 0.714 480 K HN 0.454 nan 8.250 nan 0.000 0.438 481 D N 0.661 121.230 120.400 0.282 0.000 2.396 481 D HA 0.166 4.805 4.640 -0.001 0.000 0.225 481 D C 0.705 177.219 176.300 0.358 0.000 1.121 481 D CA -0.236 53.932 54.000 0.279 0.000 0.853 481 D CB 1.609 42.565 40.800 0.260 0.000 1.043 481 D HN 0.001 nan 8.370 nan 0.000 0.500 482 V N 4.526 124.610 119.914 0.283 0.000 2.594 482 V HA -0.218 3.901 4.120 -0.001 0.000 0.253 482 V C 2.477 178.767 176.094 0.326 0.000 1.069 482 V CA 2.338 64.820 62.300 0.303 0.000 1.082 482 V CB -0.166 31.838 31.823 0.301 0.000 0.680 482 V HN 0.492 nan 8.190 nan 0.000 0.469 483 R N -0.778 119.878 120.500 0.260 0.000 2.081 483 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 483 R C 2.255 178.683 176.300 0.212 0.000 1.131 483 R CA 2.264 58.492 56.100 0.213 0.000 0.960 483 R CB -0.919 29.481 30.300 0.166 0.000 0.856 483 R HN 0.851 nan 8.270 nan 0.000 0.436 484 Q N -1.196 118.771 119.800 0.277 0.000 2.167 484 Q HA -0.070 4.270 4.340 -0.001 0.000 0.202 484 Q C 2.020 178.126 176.000 0.177 0.000 0.970 484 Q CA 1.898 57.891 55.803 0.315 0.000 0.855 484 Q CB -0.277 28.753 28.738 0.487 0.000 0.911 484 Q HN 0.598 nan 8.270 nan 0.000 0.438 485 F N 2.023 121.921 119.950 -0.087 0.000 2.102 485 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 485 F C 1.785 177.381 175.800 -0.339 0.000 1.105 485 F CA 1.291 58.861 58.000 -0.717 0.000 1.239 485 F CB -0.071 38.580 39.000 -0.582 0.000 0.991 485 F HN 0.031 nan 8.300 nan 0.000 0.474 486 N N 0.632 119.322 118.700 -0.017 0.000 2.166 486 N HA -0.205 4.534 4.740 -0.001 0.000 0.186 486 N C 1.880 177.298 175.510 -0.153 0.000 1.019 486 N CA 1.526 54.589 53.050 0.021 0.000 0.856 486 N CB -0.554 38.099 38.487 0.277 0.000 0.993 486 N HN 0.539 nan 8.380 nan 0.000 0.426 487 E N 0.118 120.260 120.200 -0.098 0.000 2.051 487 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 487 E C 1.358 177.854 176.600 -0.173 0.000 0.991 487 E CA 1.279 57.609 56.400 -0.116 0.000 0.799 487 E CB 0.133 29.837 29.700 0.007 0.000 0.748 487 E HN 0.226 nan 8.360 nan 0.000 0.449 488 T N -0.145 114.314 114.554 -0.158 0.000 2.777 488 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 488 T C 2.016 176.560 174.700 -0.260 0.000 1.040 488 T CA 1.215 63.254 62.100 -0.101 0.000 1.141 488 T CB -0.134 68.768 68.868 0.057 0.000 0.868 488 T HN 0.070 nan 8.240 nan 0.000 0.444 489 S N 0.902 116.341 115.700 -0.434 0.000 2.368 489 S HA -0.076 4.393 4.470 -0.001 0.000 0.225 489 S C 2.000 176.387 174.600 -0.354 0.000 1.030 489 S CA 1.058 59.056 58.200 -0.337 0.000 0.999 489 S CB -0.195 62.713 63.200 -0.486 0.000 0.844 489 S HN 0.477 nan 8.310 nan 0.000 0.459 490 K N 1.300 121.331 120.400 -0.614 0.000 2.057 490 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 490 K C 2.245 178.568 176.600 -0.461 0.000 1.049 490 K CA 1.470 57.218 56.287 -0.898 0.000 0.931 490 K CB -0.147 31.615 32.500 -1.231 0.000 0.714 490 K HN 0.424 nan 8.250 nan 0.000 0.440 491 E N 0.355 120.356 120.200 -0.332 0.000 2.051 491 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 491 E C 2.071 178.538 176.600 -0.222 0.000 0.991 491 E CA 1.072 57.340 56.400 -0.220 0.000 0.799 491 E CB -0.055 29.555 29.700 -0.150 0.000 0.748 491 E HN 0.239 nan 8.360 nan 0.000 0.449 492 L N 0.497 121.546 121.223 -0.290 0.000 2.056 492 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 492 L C 2.296 179.219 176.870 0.088 0.000 1.078 492 L CA 1.184 55.922 54.840 -0.170 0.000 0.749 492 L CB -0.396 41.574 42.059 -0.148 0.000 0.901 492 L HN 0.044 nan 8.230 nan 0.000 0.433 493 V N -0.001 119.821 119.914 -0.153 0.000 2.332 493 V HA -0.323 3.797 4.120 -0.001 0.000 0.248 493 V C 2.785 178.814 176.094 -0.109 0.000 1.055 493 V CA 1.665 63.751 62.300 -0.357 0.000 1.038 493 V CB -1.328 30.165 31.823 -0.550 0.000 0.651 493 V HN 0.601 nan 8.190 nan 0.000 0.450 494 A N -0.702 122.052 122.820 -0.110 0.000 1.940 494 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 494 A C 2.227 179.817 177.584 0.012 0.000 1.176 494 A CA 2.325 54.327 52.037 -0.059 0.000 0.631 494 A CB -0.491 18.459 19.000 -0.083 0.000 0.814 494 A HN 0.519 nan 8.150 nan 0.000 0.446 495 M N -2.158 117.485 119.600 0.072 0.000 2.117 495 M HA -0.075 4.404 4.480 -0.001 0.000 0.262 495 M C 1.968 178.280 176.300 0.020 0.000 1.065 495 M CA 1.455 56.824 55.300 0.115 0.000 1.114 495 M CB -0.410 32.352 32.600 0.270 0.000 1.361 495 M HN 0.432 nan 8.290 nan 0.000 0.408 496 F N 0.939 120.888 119.950 -0.003 0.000 2.102 496 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 496 F C 2.630 178.385 175.800 -0.076 0.000 1.105 496 F CA 1.630 59.596 58.000 -0.056 0.000 1.239 496 F CB -0.654 38.400 39.000 0.090 0.000 0.991 496 F HN 0.192 nan 8.300 nan 0.000 0.474 497 Q N -0.180 119.701 119.800 0.135 0.000 2.084 497 Q HA -0.215 4.125 4.340 -0.001 0.000 0.202 497 Q C 2.075 178.122 176.000 0.077 0.000 0.978 497 Q CA 1.768 57.630 55.803 0.098 0.000 0.844 497 Q CB -0.394 28.358 28.738 0.024 0.000 0.898 497 Q HN 0.533 nan 8.270 nan 0.000 0.426 498 E N 0.408 120.601 120.200 -0.012 0.000 2.072 498 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 498 E C 2.161 178.688 176.600 -0.122 0.000 0.985 498 E CA 1.051 57.419 56.400 -0.053 0.000 0.801 498 E CB -0.107 29.555 29.700 -0.064 0.000 0.750 498 E HN 0.123 nan 8.360 nan 0.000 0.452 499 S N 0.278 115.814 115.700 -0.272 0.000 2.359 499 S HA -0.199 4.271 4.470 -0.001 0.000 0.224 499 S C 1.761 176.243 174.600 -0.196 0.000 1.035 499 S CA 1.141 59.086 58.200 -0.426 0.000 1.018 499 S CB -0.325 62.222 63.200 -1.088 0.000 0.876 499 S HN 0.322 nan 8.310 nan 0.000 0.448 500 F N 2.006 121.867 119.950 -0.149 0.000 2.102 500 F HA -0.057 4.470 4.527 -0.001 0.000 0.298 500 F C 2.513 178.345 175.800 0.054 0.000 1.105 500 F CA 1.876 59.933 58.000 0.094 0.000 1.239 500 F CB -0.744 38.373 39.000 0.195 0.000 0.991 500 F HN 0.180 nan 8.300 nan 0.000 0.474 501 S N 0.270 116.008 115.700 0.063 0.000 2.382 501 S HA -0.157 4.312 4.470 -0.001 0.000 0.228 501 S C 2.230 176.733 174.600 -0.162 0.000 1.027 501 S CA 1.047 59.222 58.200 -0.041 0.000 0.991 501 S CB -0.737 62.483 63.200 0.033 0.000 0.823 501 S HN 0.534 nan 8.310 nan 0.000 0.469 502 A N 1.513 124.226 122.820 -0.179 0.000 1.898 502 A HA 0.051 4.370 4.320 -0.001 0.000 0.214 502 A C 2.142 179.540 177.584 -0.311 0.000 1.183 502 A CA 0.807 52.721 52.037 -0.206 0.000 0.622 502 A CB -0.204 18.685 19.000 -0.183 0.000 0.824 502 A HN 0.413 nan 8.150 nan 0.000 0.444 503 R N -2.315 117.907 120.500 -0.464 0.000 2.128 503 R HA 0.221 4.560 4.340 -0.001 0.000 0.211 503 R C 0.881 176.572 176.300 -1.015 0.000 1.067 503 R CA 1.282 56.894 56.100 -0.813 0.000 1.010 503 R CB -0.060 29.527 30.300 -1.189 0.000 0.922 503 R HN 0.562 nan 8.270 nan 0.000 0.457 504 F N -1.186 118.484 119.950 -0.468 0.000 2.834 504 F HA 0.412 4.939 4.527 -0.001 0.000 0.332 504 F C 1.962 177.381 175.800 -0.635 0.000 1.056 504 F CA -0.066 57.631 58.000 -0.505 0.000 1.178 504 F CB -0.149 38.571 39.000 -0.466 0.000 1.037 504 F HN -0.095 nan 8.300 nan 0.000 0.580 505 A N 1.417 123.801 122.820 -0.727 0.000 1.870 505 A HA -0.282 4.038 4.320 -0.001 0.000 0.219 505 A C 2.486 180.003 177.584 -0.112 0.000 1.224 505 A CA 2.891 54.701 52.037 -0.378 0.000 0.650 505 A CB -1.421 17.467 19.000 -0.185 0.000 0.836 505 A HN 0.343 nan 8.150 nan 0.000 0.454 506 A N -0.793 121.960 122.820 -0.113 0.000 1.940 506 A HA -0.261 4.058 4.320 -0.001 0.000 0.221 506 A C 1.992 179.555 177.584 -0.034 0.000 1.190 506 A CA 2.310 54.311 52.037 -0.061 0.000 0.647 506 A CB -0.447 18.507 19.000 -0.076 0.000 0.821 506 A HN 0.638 nan 8.150 nan 0.000 0.457 507 K N -1.086 119.292 120.400 -0.037 0.000 2.387 507 K HA 0.457 4.776 4.320 -0.001 0.000 0.203 507 K C 0.357 176.981 176.600 0.039 0.000 1.030 507 K CA 0.223 56.504 56.287 -0.009 0.000 1.099 507 K CB 0.538 33.014 32.500 -0.039 0.000 0.863 507 K HN 0.425 nan 8.250 nan 0.000 0.529 508 A N 1.980 124.841 122.820 0.069 0.000 2.498 508 A HA 0.182 4.501 4.320 -0.001 0.000 0.239 508 A C 0.661 178.331 177.584 0.144 0.000 1.068 508 A CA -0.166 51.969 52.037 0.163 0.000 0.766 508 A CB 0.200 19.397 19.000 0.329 0.000 1.003 508 A HN 0.317 nan 8.150 nan 0.000 0.497 509 S N 1.338 117.122 115.700 0.140 0.000 2.661 509 S HA 0.490 4.960 4.470 -0.001 0.000 0.265 509 S C 1.429 176.088 174.600 0.098 0.000 1.225 509 S CA 0.309 58.567 58.200 0.096 0.000 0.986 509 S CB 0.612 63.859 63.200 0.077 0.000 1.008 509 S HN 1.333 nan 8.310 nan 0.000 0.565 510 Q N 0.332 120.168 119.800 0.061 0.000 2.050 510 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 510 Q C 1.965 177.983 176.000 0.030 0.000 0.980 510 Q CA 2.240 58.068 55.803 0.041 0.000 0.840 510 Q CB -1.610 nan 28.738 nan 0.000 0.898 510 Q HN 0.929 nan 8.270 nan 0.000 0.424 511 E N -0.570 119.651 120.200 0.035 0.000 2.110 511 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 511 E C 2.244 178.856 176.600 0.020 0.000 0.988 511 E CA 1.247 57.662 56.400 0.026 0.000 0.804 511 E CB -0.084 29.642 29.700 0.044 0.000 0.745 511 E HN 0.496 nan 8.360 nan 0.000 0.458 512 M N 0.748 120.396 119.600 0.079 0.000 2.067 512 M HA -0.176 4.303 4.480 -0.001 0.000 0.260 512 M C 2.027 178.293 176.300 -0.057 0.000 1.069 512 M CA 1.648 57.026 55.300 0.129 0.000 1.117 512 M CB -0.693 32.087 32.600 0.300 0.000 1.334 512 M HN -0.014 nan 8.290 nan 0.000 0.407 513 K N -0.541 119.866 120.400 0.012 0.000 2.103 513 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 513 K C 1.964 178.403 176.600 -0.268 0.000 1.048 513 K CA 1.625 57.833 56.287 -0.131 0.000 0.930 513 K CB -0.255 32.273 32.500 0.047 0.000 0.716 513 K HN 0.217 nan 8.250 nan 0.000 0.444 514 S N 0.556 116.149 115.700 -0.178 0.000 2.481 514 S HA -0.026 4.444 4.470 -0.001 0.000 0.231 514 S C 1.768 176.205 174.600 -0.273 0.000 0.996 514 S CA 0.820 58.911 58.200 -0.181 0.000 0.942 514 S CB 0.078 63.221 63.200 -0.095 0.000 0.768 514 S HN 0.393 nan 8.310 nan 0.000 0.520 515 A N 0.877 123.450 122.820 -0.412 0.000 2.178 515 A HA 0.284 4.603 4.320 -0.001 0.000 0.211 515 A C 0.809 177.723 177.584 -1.117 0.000 1.157 515 A CA -0.043 51.635 52.037 -0.598 0.000 0.780 515 A CB -0.071 18.616 19.000 -0.521 0.000 0.828 515 A HN 0.251 nan 8.150 nan 0.000 0.476 516 V N 3.667 122.943 119.914 -1.063 0.000 2.485 516 V HA 0.111 4.230 4.120 -0.001 0.000 0.287 516 V C -1.726 174.053 176.094 -0.525 0.000 1.022 516 V CA -1.224 60.525 62.300 -0.918 0.000 1.067 516 V CB 0.232 31.618 31.823 -0.728 0.000 0.967 516 V HN 0.403 nan 8.190 nan 0.000 0.479 517 P HA 0.219 nan 4.420 nan 0.000 0.270 517 P C -0.318 176.712 177.300 -0.450 0.000 1.223 517 P CA -0.266 62.569 63.100 -0.441 0.000 0.785 517 P CB 0.784 32.076 31.700 -0.680 0.000 0.923 518 R N 0.019 120.248 120.500 -0.451 0.000 2.854 518 R HA 0.365 4.705 4.340 -0.001 0.000 0.271 518 R C -0.858 175.224 176.300 -0.364 0.000 0.994 518 R CA -0.797 55.102 56.100 -0.334 0.000 0.945 518 R CB 0.923 31.081 30.300 -0.236 0.000 1.194 518 R HN 0.633 nan 8.270 nan 0.000 0.476 519 Y N 0.565 120.643 120.300 -0.369 0.000 2.383 519 Y HA 0.544 5.094 4.550 -0.001 0.000 0.344 519 Y C -0.659 175.104 175.900 -0.228 0.000 0.986 519 Y CA -0.929 56.966 58.100 -0.342 0.000 1.175 519 Y CB 0.916 39.215 38.460 -0.267 0.000 1.152 519 Y HN 0.342 nan 8.280 nan 0.000 0.511 520 V N 7.694 127.203 119.914 -0.675 0.000 2.304 520 V HA 0.149 4.268 4.120 -0.001 0.000 0.278 520 V C -0.120 175.571 176.094 -0.672 0.000 1.018 520 V CA -1.079 60.858 62.300 -0.604 0.000 0.814 520 V CB 1.013 32.669 31.823 -0.278 0.000 1.021 520 V HN 0.784 nan 8.190 nan 0.000 0.440 521 E N 3.992 123.640 120.200 -0.921 0.000 2.417 521 E HA -0.004 4.346 4.350 -0.001 0.000 0.261 521 E C -0.642 175.928 176.600 -0.050 0.000 1.000 521 E CA -0.431 55.730 56.400 -0.399 0.000 0.919 521 E CB 0.484 30.047 29.700 -0.228 0.000 0.955 521 E HN 0.484 nan 8.360 nan 0.000 0.455 522 F N 4.741 124.699 119.950 0.014 0.000 2.494 522 F HA 0.301 4.828 4.527 -0.001 0.000 0.369 522 F C 0.048 175.867 175.800 0.031 0.000 1.098 522 F CA -0.398 57.631 58.000 0.049 0.000 1.154 522 F CB 0.024 39.106 39.000 0.136 0.000 1.103 522 F HN 0.500 nan 8.300 nan 0.000 0.549 523 A N 0.000 122.439 122.820 -0.634 0.000 2.254 523 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 523 A CA 0.000 51.708 52.037 -0.548 0.000 0.836 523 A CB 0.000 18.813 19.000 -0.312 0.000 0.831 523 A HN 0.000 nan 8.150 nan 0.000 0.486