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 1zxo_1_B DATA FIRST_RESID 2 DATA SEQUENCE ILIADSGSTK TDWCVVLNGA VIKRLGTKGI NPFFQSEEEI QQKLTASLLP DATA SEQUENCE QLPEGKFNAV YFYGAGCTPE KAPVLRRAIA DSLPVIGNIK ANSDXLAAAH DATA SEQUENCE GLCGQKAGIA CILGTGSNSC FYNGKEIVSN ISPLGFILGD EGSGAVLGKL DATA SEQUENCE LVGDILKNQL PATLKEEFLK QFDLTPPEII DRVYRQPFPN RFLASLSPFI DATA SEQUENCE AQHLEEPAIR QLVXNSFIAF FRRNVXQYDY KQYPVHFIGS IAYCYKEILQ DATA SEQUENCE DAARQTGIQI GKILQSPXEG LIQYHSQLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.364 176.117 0.411 0.000 1.063 2 I CA 0.000 61.488 61.300 0.313 0.000 1.566 2 I CB 0.000 38.169 38.000 0.281 0.000 1.214 3 L N 4.730 126.143 121.223 0.317 0.000 2.341 3 L HA 0.727 5.067 4.340 -0.001 0.000 0.278 3 L C -1.051 175.920 176.870 0.168 0.000 1.005 3 L CA -0.413 54.554 54.840 0.212 0.000 0.818 3 L CB 1.572 43.548 42.059 -0.138 0.000 1.259 3 L HN 0.564 nan 8.230 nan 0.000 0.418 4 I N 4.036 124.714 120.570 0.179 0.000 2.509 4 I HA 0.727 4.897 4.170 -0.001 0.000 0.293 4 I C -0.526 175.550 176.117 -0.069 0.000 1.020 4 I CA -0.697 60.632 61.300 0.049 0.000 1.088 4 I CB 2.062 40.111 38.000 0.081 0.000 1.267 4 I HN 0.726 nan 8.210 nan 0.000 0.430 5 A N 3.973 126.601 122.820 -0.319 0.000 2.353 5 A HA 0.542 4.862 4.320 -0.001 0.000 0.299 5 A C -1.298 175.924 177.584 -0.603 0.000 1.089 5 A CA -0.491 51.139 52.037 -0.678 0.000 0.736 5 A CB 1.189 19.468 19.000 -1.201 0.000 1.195 5 A HN 0.719 nan 8.150 nan 0.000 0.447 6 D N 1.705 121.843 120.400 -0.437 0.000 2.392 6 D HA 0.478 5.118 4.640 -0.001 0.000 0.228 6 D C -0.431 175.653 176.300 -0.361 0.000 1.074 6 D CA 0.241 54.064 54.000 -0.295 0.000 0.838 6 D CB 1.219 41.927 40.800 -0.152 0.000 1.067 6 D HN 0.296 nan 8.370 nan 0.000 0.511 7 S N 2.701 118.162 115.700 -0.398 0.000 2.454 7 S HA 0.800 5.270 4.470 -0.001 0.000 0.306 7 S C -0.224 174.290 174.600 -0.143 0.000 1.100 7 S CA -0.546 57.487 58.200 -0.278 0.000 1.087 7 S CB 0.964 63.973 63.200 -0.318 0.000 1.019 7 S HN 0.549 nan 8.310 nan 0.000 0.480 8 G N 1.804 110.556 108.800 -0.081 0.000 2.571 8 G HA2 0.454 4.414 3.960 -0.001 0.000 0.304 8 G HA3 0.454 4.414 3.960 -0.001 0.000 0.304 8 G C -0.636 174.253 174.900 -0.019 0.000 1.314 8 G CA -0.593 44.479 45.100 -0.046 0.000 0.975 8 G HN 0.618 nan 8.290 nan 0.000 0.485 9 S N 0.781 116.477 115.700 -0.008 0.000 4.027 9 S HA 0.296 4.765 4.470 -0.001 0.000 0.188 9 S C 1.211 175.775 174.600 -0.061 0.000 1.230 9 S CA 0.558 58.742 58.200 -0.027 0.000 0.920 9 S CB -0.467 62.718 63.200 -0.024 0.000 1.577 9 S HN 0.951 nan 8.310 nan 0.000 0.445 10 T N -1.562 112.967 114.554 -0.041 0.000 3.676 10 T HA 0.231 4.581 4.350 -0.001 0.000 0.305 10 T C -0.028 174.666 174.700 -0.011 0.000 0.871 10 T CA -0.425 61.653 62.100 -0.036 0.000 1.057 10 T CB 0.186 69.041 68.868 -0.022 0.000 1.136 10 T HN 0.406 nan 8.240 nan 0.000 0.560 11 K N 0.254 120.653 120.400 -0.001 0.000 2.571 11 K HA 0.624 4.944 4.320 -0.001 0.000 0.289 11 K C -1.926 174.683 176.600 0.015 0.000 1.028 11 K CA -0.500 55.801 56.287 0.023 0.000 0.895 11 K CB 2.168 34.681 32.500 0.022 0.000 1.534 11 K HN 0.061 nan 8.250 nan 0.000 0.421 12 T N 2.147 116.731 114.554 0.049 0.000 3.078 12 T HA 0.153 4.503 4.350 -0.001 0.000 0.328 12 T C -1.830 172.876 174.700 0.011 0.000 0.987 12 T CA -0.820 61.264 62.100 -0.027 0.000 1.049 12 T CB 0.640 69.541 68.868 0.055 0.000 1.011 12 T HN 0.560 nan 8.240 nan 0.000 0.463 13 D N 2.200 122.558 120.400 -0.070 0.000 2.380 13 D HA 0.222 4.862 4.640 -0.001 0.000 0.230 13 D C -0.399 175.891 176.300 -0.017 0.000 1.154 13 D CA -0.591 53.425 54.000 0.027 0.000 0.859 13 D CB 0.494 41.299 40.800 0.009 0.000 1.045 13 D HN 0.327 nan 8.370 nan 0.000 0.495 14 W N 2.021 123.335 121.300 0.023 0.000 2.332 14 W HA 0.527 5.187 4.660 -0.000 0.000 0.351 14 W C -0.050 176.493 176.519 0.039 0.000 1.195 14 W CA -0.683 56.679 57.345 0.029 0.000 1.334 14 W CB 1.232 30.708 29.460 0.027 0.000 1.206 14 W HN 0.310 nan 8.180 nan 0.000 0.637 15 C N 1.751 121.234 119.300 0.304 0.000 2.607 15 C HA 0.432 4.892 4.460 -0.001 0.000 0.350 15 C C -0.620 174.518 174.990 0.246 0.000 1.101 15 C CA -1.024 58.124 59.018 0.218 0.000 1.282 15 C CB 0.721 28.550 27.740 0.148 0.000 1.825 15 C HN 0.419 nan 8.230 nan 0.000 0.460 16 V N 6.313 126.370 119.914 0.238 0.000 2.277 16 V HA 0.611 4.731 4.120 -0.001 0.000 0.269 16 V C -0.323 175.882 176.094 0.185 0.000 1.036 16 V CA -0.004 62.470 62.300 0.290 0.000 0.821 16 V CB 1.142 33.176 31.823 0.352 0.000 1.052 16 V HN 0.716 nan 8.190 nan 0.000 0.462 17 V N 8.244 128.264 119.914 0.176 0.000 2.347 17 V HA 0.341 4.461 4.120 -0.001 0.000 0.280 17 V C 0.732 176.884 176.094 0.096 0.000 1.021 17 V CA -0.273 62.099 62.300 0.119 0.000 0.847 17 V CB 1.506 33.401 31.823 0.120 0.000 0.990 17 V HN 0.845 nan 8.190 nan 0.000 0.444 18 L N 5.446 126.699 121.223 0.051 0.000 1.961 18 L HA 0.240 4.579 4.340 -0.001 0.000 0.209 18 L C 0.920 177.810 176.870 0.035 0.000 1.075 18 L CA 1.685 56.537 54.840 0.019 0.000 0.749 18 L CB -0.493 41.561 42.059 -0.009 0.000 0.890 18 L HN 0.783 nan 8.230 nan 0.000 0.433 19 N N -1.156 117.563 118.700 0.031 0.000 2.607 19 N HA 0.357 5.096 4.740 -0.001 0.000 0.271 19 N C 0.397 175.926 175.510 0.032 0.000 1.142 19 N CA 0.769 53.838 53.050 0.032 0.000 0.810 19 N CB 1.386 39.884 38.487 0.019 0.000 1.306 19 N HN 0.510 nan 8.380 nan 0.000 0.536 20 G N 2.092 110.917 108.800 0.041 0.000 3.586 20 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.212 20 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.212 20 G C 0.021 174.944 174.900 0.039 0.000 1.411 20 G CA 0.223 45.343 45.100 0.034 0.000 0.898 20 G HN 0.892 nan 8.290 nan 0.000 0.575 21 A N -0.329 122.513 122.820 0.038 0.000 2.346 21 A HA 0.854 5.174 4.320 -0.001 0.000 0.313 21 A C 0.211 177.825 177.584 0.051 0.000 1.140 21 A CA 0.395 52.456 52.037 0.040 0.000 0.826 21 A CB 1.809 20.826 19.000 0.029 0.000 1.332 21 A HN 1.866 nan 8.150 nan 0.000 0.457 22 V N 2.677 122.623 119.914 0.054 0.000 2.470 22 V HA 0.223 4.343 4.120 -0.001 0.000 0.276 22 V C 1.004 177.130 176.094 0.054 0.000 1.040 22 V CA 0.577 62.916 62.300 0.065 0.000 1.008 22 V CB 0.001 31.864 31.823 0.067 0.000 0.990 22 V HN 0.837 nan 8.190 nan 0.000 0.477 23 I N 3.537 124.142 120.570 0.058 0.000 3.226 23 I HA 0.433 4.602 4.170 -0.001 0.000 0.277 23 I C 0.638 176.784 176.117 0.048 0.000 1.243 23 I CA 0.359 61.684 61.300 0.042 0.000 1.459 23 I CB -0.141 37.876 38.000 0.028 0.000 1.093 23 I HN 0.666 nan 8.210 nan 0.000 0.453 24 K N 1.718 122.160 120.400 0.070 0.000 2.653 24 K HA 0.421 4.741 4.320 -0.001 0.000 0.274 24 K C -1.571 175.091 176.600 0.102 0.000 0.974 24 K CA -0.695 55.636 56.287 0.074 0.000 0.868 24 K CB 1.339 33.880 32.500 0.067 0.000 1.408 24 K HN 0.369 nan 8.250 nan 0.000 0.397 25 R N 3.379 123.936 120.500 0.095 0.000 2.531 25 R HA 0.445 4.784 4.340 -0.001 0.000 0.293 25 R C -1.453 174.915 176.300 0.114 0.000 1.124 25 R CA -0.971 55.204 56.100 0.124 0.000 0.945 25 R CB 0.441 30.805 30.300 0.107 0.000 1.195 25 R HN 0.226 nan 8.270 nan 0.000 0.433 26 L N 1.037 122.343 121.223 0.139 0.000 2.313 26 L HA 0.904 5.244 4.340 -0.001 0.000 0.268 26 L C 0.427 177.414 176.870 0.196 0.000 1.010 26 L CA -0.934 53.973 54.840 0.112 0.000 0.814 26 L CB 1.832 43.918 42.059 0.044 0.000 1.304 26 L HN 0.761 nan 8.230 nan 0.000 0.441 27 G N -1.149 107.745 108.800 0.157 0.000 2.590 27 G HA2 0.575 4.535 3.960 -0.001 0.000 0.310 27 G HA3 0.575 4.535 3.960 -0.001 0.000 0.310 27 G C -1.179 173.827 174.900 0.177 0.000 1.347 27 G CA -0.331 44.897 45.100 0.212 0.000 0.963 27 G HN 0.619 nan 8.290 nan 0.000 0.494 28 T N 0.538 115.252 114.554 0.266 0.000 2.942 28 T HA 0.516 4.865 4.350 -0.001 0.000 0.289 28 T C 0.519 175.326 174.700 0.180 0.000 1.044 28 T CA -0.710 61.509 62.100 0.199 0.000 1.023 28 T CB 0.863 69.873 68.868 0.237 0.000 1.123 28 T HN 0.488 nan 8.240 nan 0.000 0.512 29 K N 1.148 121.620 120.400 0.120 0.000 2.229 29 K HA 0.276 4.595 4.320 -0.001 0.000 0.250 29 K C 0.863 177.529 176.600 0.110 0.000 1.016 29 K CA -0.251 56.086 56.287 0.084 0.000 0.866 29 K CB -0.271 32.259 32.500 0.051 0.000 1.028 29 K HN 0.730 nan 8.250 nan 0.000 0.514 30 G N 0.843 109.682 108.800 0.064 0.000 2.398 30 G HA2 0.263 4.223 3.960 -0.001 0.000 0.246 30 G HA3 0.263 4.223 3.960 -0.001 0.000 0.246 30 G C -0.123 174.855 174.900 0.129 0.000 1.289 30 G CA -0.548 44.598 45.100 0.077 0.000 0.869 30 G HN 0.302 nan 8.290 nan 0.000 0.543 31 I N 2.100 122.787 120.570 0.196 0.000 2.392 31 I HA 0.378 4.548 4.170 -0.001 0.000 0.295 31 I C -0.254 176.019 176.117 0.261 0.000 0.985 31 I CA -1.004 60.445 61.300 0.248 0.000 1.221 31 I CB 1.637 39.854 38.000 0.361 0.000 1.366 31 I HN 0.411 nan 8.210 nan 0.000 0.467 32 N N 7.961 126.806 118.700 0.242 0.000 2.699 32 N HA 0.233 4.973 4.740 -0.001 0.000 0.271 32 N C -2.558 173.092 175.510 0.233 0.000 1.216 32 N CA -1.055 52.154 53.050 0.265 0.000 0.844 32 N CB 2.760 41.456 38.487 0.349 0.000 1.462 32 N HN 0.227 nan 8.380 nan 0.000 0.555 33 P HA 0.064 nan 4.420 nan 0.000 0.285 33 P C 0.095 177.460 177.300 0.108 0.000 1.521 33 P CA 0.232 63.402 63.100 0.117 0.000 0.792 33 P CB -0.504 31.244 31.700 0.080 0.000 1.613 34 F N -1.234 118.663 119.950 -0.088 0.000 2.778 34 F HA 0.304 4.830 4.527 -0.001 0.000 0.314 34 F C 1.181 176.740 175.800 -0.403 0.000 1.073 34 F CA 0.074 57.894 58.000 -0.301 0.000 1.218 34 F CB 0.439 39.148 39.000 -0.484 0.000 1.037 34 F HN -0.293 nan 8.300 nan 0.000 0.594 35 F N -0.047 120.138 119.950 0.391 0.000 2.746 35 F HA 0.352 4.879 4.527 -0.001 0.000 0.313 35 F C 0.753 176.684 175.800 0.219 0.000 1.095 35 F CA -0.096 58.104 58.000 0.335 0.000 1.224 35 F CB -0.112 39.180 39.000 0.487 0.000 1.060 35 F HN -0.174 nan 8.300 nan 0.000 0.584 36 Q N -0.454 119.529 119.800 0.305 0.000 3.105 36 Q HA 0.760 5.100 4.340 -0.001 0.000 0.280 36 Q C -0.546 175.517 176.000 0.106 0.000 1.042 36 Q CA -0.920 54.999 55.803 0.193 0.000 0.857 36 Q CB 2.324 31.169 28.738 0.178 0.000 1.468 36 Q HN 0.074 nan 8.270 nan 0.000 0.494 37 S N -1.828 113.913 115.700 0.069 0.000 2.615 37 S HA 0.190 4.660 4.470 -0.001 0.000 0.268 37 S C 0.321 174.930 174.600 0.014 0.000 1.146 37 S CA -0.865 57.352 58.200 0.029 0.000 0.818 37 S CB 1.270 64.480 63.200 0.016 0.000 1.111 37 S HN 0.678 nan 8.310 nan 0.000 0.465 38 E N 0.702 120.899 120.200 -0.005 0.000 2.068 38 E HA -0.248 4.101 4.350 -0.001 0.000 0.207 38 E C 0.901 177.497 176.600 -0.006 0.000 1.032 38 E CA 1.959 58.351 56.400 -0.014 0.000 0.839 38 E CB -0.198 29.491 29.700 -0.020 0.000 0.758 38 E HN 0.715 nan 8.360 nan 0.000 0.457 39 E N 0.284 120.483 120.200 -0.001 0.000 2.413 39 E HA -0.127 4.223 4.350 -0.001 0.000 0.204 39 E C 0.697 177.305 176.600 0.014 0.000 1.275 39 E CA 0.589 56.992 56.400 0.004 0.000 1.090 39 E CB -0.204 29.498 29.700 0.004 0.000 1.145 39 E HN 0.330 nan 8.360 nan 0.000 0.472 40 E N -1.779 118.431 120.200 0.017 0.000 2.597 40 E HA 0.065 4.415 4.350 -0.001 0.000 0.256 40 E C 1.451 178.068 176.600 0.027 0.000 1.120 40 E CA 0.266 56.683 56.400 0.029 0.000 1.824 40 E CB -0.542 29.188 29.700 0.050 0.000 3.035 40 E HN 0.247 nan 8.360 nan 0.000 1.045 41 I N 2.189 122.774 120.570 0.026 0.000 2.226 41 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 41 I C 2.713 178.829 176.117 -0.002 0.000 1.100 41 I CA 1.295 62.607 61.300 0.021 0.000 1.374 41 I CB -0.301 37.700 38.000 0.001 0.000 1.057 41 I HN 0.300 nan 8.210 nan 0.000 0.413 42 Q N 0.985 120.776 119.800 -0.015 0.000 2.096 42 Q HA -0.260 4.080 4.340 -0.001 0.000 0.204 42 Q C 2.142 178.129 176.000 -0.022 0.000 0.982 42 Q CA 1.898 57.684 55.803 -0.028 0.000 0.850 42 Q CB -0.018 28.703 28.738 -0.028 0.000 0.901 42 Q HN 0.628 nan 8.270 nan 0.000 0.422 43 Q N 0.133 119.928 119.800 -0.009 0.000 1.965 43 Q HA -0.126 4.214 4.340 -0.001 0.000 0.200 43 Q C 1.960 177.957 176.000 -0.006 0.000 0.981 43 Q CA 1.188 56.987 55.803 -0.006 0.000 0.834 43 Q CB -0.148 28.592 28.738 0.003 0.000 0.900 43 Q HN 0.153 nan 8.270 nan 0.000 0.426 44 K N 0.170 120.575 120.400 0.008 0.000 2.574 44 K HA -0.099 4.221 4.320 -0.001 0.000 0.193 44 K C 1.526 178.129 176.600 0.005 0.000 1.035 44 K CA 0.196 56.492 56.287 0.014 0.000 0.982 44 K CB 0.157 32.678 32.500 0.036 0.000 0.795 44 K HN 0.046 nan 8.250 nan 0.000 0.491 45 L N -0.672 120.544 121.223 -0.013 0.000 2.262 45 L HA -0.020 4.320 4.340 -0.001 0.000 0.197 45 L C 2.222 179.040 176.870 -0.087 0.000 1.073 45 L CA 1.599 56.413 54.840 -0.044 0.000 0.800 45 L CB -0.690 41.344 42.059 -0.042 0.000 0.987 45 L HN -0.042 nan 8.230 nan 0.000 0.470 46 T N -0.810 113.703 114.554 -0.069 0.000 2.849 46 T HA -0.112 4.237 4.350 -0.001 0.000 0.270 46 T C 1.319 175.982 174.700 -0.061 0.000 1.066 46 T CA 1.333 63.391 62.100 -0.070 0.000 1.130 46 T CB -0.157 68.681 68.868 -0.050 0.000 0.864 46 T HN 0.394 nan 8.240 nan 0.000 0.481 47 A N -0.857 121.935 122.820 -0.047 0.000 2.465 47 A HA 0.605 4.925 4.320 -0.001 0.000 0.255 47 A C 1.880 179.440 177.584 -0.040 0.000 1.274 47 A CA 0.547 52.561 52.037 -0.038 0.000 0.920 47 A CB 0.012 18.998 19.000 -0.023 0.000 1.033 47 A HN 0.405 nan 8.150 nan 0.000 0.516 48 S N -1.855 113.811 115.700 -0.058 0.000 2.648 48 S HA 0.209 4.679 4.470 -0.001 0.000 0.270 48 S C 0.933 175.470 174.600 -0.105 0.000 1.080 48 S CA 0.536 58.703 58.200 -0.055 0.000 1.159 48 S CB 0.014 63.201 63.200 -0.022 0.000 1.091 48 S HN 0.404 nan 8.310 nan 0.000 0.605 49 L N 0.613 121.733 121.223 -0.171 0.000 2.638 49 L HA 0.544 4.884 4.340 -0.001 0.000 0.195 49 L C 1.628 178.349 176.870 -0.249 0.000 1.065 49 L CA 0.755 55.415 54.840 -0.300 0.000 0.859 49 L CB -0.751 40.977 42.059 -0.551 0.000 1.269 49 L HN 0.301 nan 8.230 nan 0.000 0.484 50 L N 2.060 123.160 121.223 -0.205 0.000 1.991 50 L HA -0.104 4.236 4.340 -0.001 0.000 0.221 50 L C -1.021 175.798 176.870 -0.084 0.000 1.079 50 L CA 2.345 57.104 54.840 -0.136 0.000 0.778 50 L CB -1.716 40.284 42.059 -0.099 0.000 0.893 50 L HN 0.282 nan 8.230 nan 0.000 0.437 51 P HA -0.068 nan 4.420 nan 0.000 0.261 51 P C -0.204 177.068 177.300 -0.046 0.000 1.650 51 P CA 0.750 63.822 63.100 -0.046 0.000 0.846 51 P CB -0.233 31.443 31.700 -0.040 0.000 1.758 52 Q N -0.510 119.256 119.800 -0.056 0.000 1.950 52 Q HA 0.282 4.622 4.340 -0.001 0.000 0.207 52 Q C -0.264 175.721 176.000 -0.025 0.000 0.813 52 Q CA -0.047 55.727 55.803 -0.048 0.000 0.989 52 Q CB 0.733 29.425 28.738 -0.076 0.000 1.241 52 Q HN 0.290 nan 8.270 nan 0.000 0.418 53 L N 1.072 122.296 121.223 0.002 0.000 2.323 53 L HA 0.561 4.901 4.340 -0.001 0.000 0.265 53 L C -1.814 175.085 176.870 0.048 0.000 1.012 53 L CA -1.934 52.949 54.840 0.071 0.000 0.820 53 L CB 1.282 43.442 42.059 0.169 0.000 1.334 53 L HN -0.059 nan 8.230 nan 0.000 0.427 54 P HA 0.118 nan 4.420 nan 0.000 0.246 54 P C -0.127 177.149 177.300 -0.040 0.000 1.686 54 P CA 0.013 63.105 63.100 -0.014 0.000 0.867 54 P CB 0.157 31.837 31.700 -0.035 0.000 1.733 55 E N -0.605 119.590 120.200 -0.008 0.000 3.931 55 E HA -0.195 4.154 4.350 -0.001 0.000 0.221 55 E C 0.719 177.282 176.600 -0.062 0.000 1.488 55 E CA 1.069 57.461 56.400 -0.014 0.000 2.372 55 E CB -1.704 27.983 29.700 -0.023 0.000 2.116 55 E HN 0.532 nan 8.360 nan 0.000 0.464 56 G N 0.192 108.956 108.800 -0.060 0.000 2.894 56 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.247 56 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.247 56 G C -0.925 173.925 174.900 -0.084 0.000 1.442 56 G CA 0.438 45.481 45.100 -0.096 0.000 0.897 56 G HN 0.402 nan 8.290 nan 0.000 0.550 57 K N -0.516 119.829 120.400 -0.093 0.000 2.270 57 K HA 0.544 4.864 4.320 -0.001 0.000 0.255 57 K C -0.660 175.899 176.600 -0.067 0.000 0.936 57 K CA -0.596 55.688 56.287 -0.004 0.000 0.809 57 K CB 1.372 33.883 32.500 0.019 0.000 1.131 57 K HN 0.264 nan 8.250 nan 0.000 0.427 58 F N 1.968 121.904 119.950 -0.024 0.000 2.456 58 F HA 0.109 4.635 4.527 -0.001 0.000 0.358 58 F C 1.560 177.341 175.800 -0.032 0.000 1.095 58 F CA -0.069 57.917 58.000 -0.022 0.000 1.216 58 F CB 0.452 39.437 39.000 -0.025 0.000 1.125 58 F HN 0.623 nan 8.300 nan 0.000 0.549 59 N N 1.918 120.680 118.700 0.103 0.000 2.104 59 N HA 0.036 4.775 4.740 -0.001 0.000 0.190 59 N C -0.016 175.515 175.510 0.034 0.000 1.024 59 N CA 0.949 54.032 53.050 0.055 0.000 0.853 59 N CB 0.064 38.579 38.487 0.047 0.000 1.008 59 N HN 0.577 nan 8.380 nan 0.000 0.424 60 A N 0.019 122.854 122.820 0.025 0.000 2.583 60 A HA 0.450 4.770 4.320 -0.001 0.000 0.298 60 A C -1.673 175.755 177.584 -0.259 0.000 1.055 60 A CA -0.576 51.368 52.037 -0.155 0.000 0.714 60 A CB 1.267 20.112 19.000 -0.259 0.000 1.277 60 A HN -0.058 nan 8.150 nan 0.000 0.406 61 V N 2.588 122.289 119.914 -0.354 0.000 2.555 61 V HA 0.811 4.931 4.120 -0.001 0.000 0.302 61 V C -1.723 174.082 176.094 -0.482 0.000 1.038 61 V CA -0.642 61.473 62.300 -0.309 0.000 0.887 61 V CB 1.437 33.158 31.823 -0.169 0.000 0.991 61 V HN 0.802 nan 8.190 nan 0.000 0.434 62 Y N 6.498 126.685 120.300 -0.189 0.000 2.331 62 Y HA 0.598 5.148 4.550 -0.000 0.000 0.338 62 Y C -0.439 175.233 175.900 -0.381 0.000 0.992 62 Y CA -0.516 57.368 58.100 -0.360 0.000 1.121 62 Y CB 1.781 39.820 38.460 -0.701 0.000 1.184 62 Y HN 0.708 nan 8.280 nan 0.000 0.469 63 F N 4.015 123.734 119.950 -0.385 0.000 2.520 63 F HA 0.647 5.173 4.527 -0.001 0.000 0.322 63 F C -1.870 173.732 175.800 -0.330 0.000 1.103 63 F CA -1.225 56.549 58.000 -0.376 0.000 0.926 63 F CB 0.934 39.810 39.000 -0.207 0.000 1.154 63 F HN 0.319 nan 8.300 nan 0.000 0.453 64 Y N 3.378 123.151 120.300 -0.879 0.000 2.406 64 Y HA 0.763 5.313 4.550 -0.001 0.000 0.340 64 Y C 0.207 175.538 175.900 -0.948 0.000 0.975 64 Y CA -1.470 56.260 58.100 -0.616 0.000 1.056 64 Y CB 1.976 40.210 38.460 -0.377 0.000 1.210 64 Y HN 0.808 nan 8.280 nan 0.000 0.448 65 G N 0.253 108.864 108.800 -0.315 0.000 2.608 65 G HA2 0.642 4.602 3.960 -0.001 0.000 0.291 65 G HA3 0.642 4.602 3.960 -0.001 0.000 0.291 65 G C -1.640 173.250 174.900 -0.016 0.000 1.425 65 G CA -0.589 44.385 45.100 -0.211 0.000 0.787 65 G HN 0.736 nan 8.290 nan 0.000 0.484 66 A N -0.923 121.910 122.820 0.022 0.000 2.407 66 A HA 0.599 4.918 4.320 -0.001 0.000 0.248 66 A C 1.633 179.266 177.584 0.082 0.000 1.082 66 A CA 1.194 53.256 52.037 0.041 0.000 0.785 66 A CB 0.004 19.038 19.000 0.055 0.000 1.020 66 A HN 2.750 nan 8.150 nan 0.000 0.489 67 G N 0.122 108.946 108.800 0.041 0.000 2.200 67 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.268 67 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.268 67 G C 0.821 175.800 174.900 0.132 0.000 0.986 67 G CA 0.735 45.862 45.100 0.046 0.000 0.677 67 G HN 1.659 nan 8.290 nan 0.000 0.532 68 C N 3.441 122.819 119.300 0.129 0.000 3.297 68 C HA 0.539 4.999 4.460 -0.001 0.000 0.533 68 C C 1.825 176.889 174.990 0.123 0.000 1.228 68 C CA 0.160 59.275 59.018 0.161 0.000 1.402 68 C CB -2.535 25.339 27.740 0.224 0.000 1.728 68 C HN 0.785 nan 8.230 nan 0.000 0.637 69 T N 0.696 115.318 114.554 0.112 0.000 2.903 69 T HA 0.126 4.475 4.350 -0.001 0.000 0.314 69 T C -0.696 174.053 174.700 0.081 0.000 1.078 69 T CA -0.716 61.437 62.100 0.089 0.000 1.114 69 T CB 0.697 69.624 68.868 0.097 0.000 0.987 69 T HN 0.403 nan 8.240 nan 0.000 0.548 70 P HA -0.216 nan 4.420 nan 0.000 0.216 70 P C 1.298 178.628 177.300 0.050 0.000 1.150 70 P CA 1.243 64.380 63.100 0.061 0.000 0.843 70 P CB 0.103 31.835 31.700 0.053 0.000 0.787 71 E N -0.111 120.117 120.200 0.046 0.000 2.265 71 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 71 E C 1.584 178.196 176.600 0.020 0.000 0.996 71 E CA 0.951 57.369 56.400 0.030 0.000 0.832 71 E CB 0.060 29.776 29.700 0.027 0.000 0.756 71 E HN 0.100 nan 8.360 nan 0.000 0.491 72 K N -0.778 119.645 120.400 0.038 0.000 2.367 72 K HA 0.208 4.528 4.320 -0.001 0.000 0.195 72 K C 1.730 178.353 176.600 0.039 0.000 1.060 72 K CA 0.589 56.894 56.287 0.029 0.000 1.022 72 K CB 0.402 32.934 32.500 0.054 0.000 0.894 72 K HN 0.055 nan 8.250 nan 0.000 0.540 73 A N 3.388 126.242 122.820 0.057 0.000 1.894 73 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 73 A C -0.573 177.029 177.584 0.030 0.000 1.237 73 A CA 2.147 54.222 52.037 0.063 0.000 0.660 73 A CB -1.774 17.271 19.000 0.074 0.000 0.835 73 A HN 0.176 nan 8.150 nan 0.000 0.461 74 P HA -0.199 nan 4.420 nan 0.000 0.217 74 P C 1.643 178.934 177.300 -0.015 0.000 1.158 74 P CA 2.127 65.228 63.100 0.002 0.000 0.887 74 P CB -0.462 31.239 31.700 0.002 0.000 0.792 75 V N 0.241 120.146 119.914 -0.015 0.000 2.324 75 V HA -0.233 3.887 4.120 -0.001 0.000 0.250 75 V C 2.802 178.865 176.094 -0.052 0.000 1.060 75 V CA 1.630 63.913 62.300 -0.028 0.000 1.042 75 V CB -1.248 30.562 31.823 -0.022 0.000 0.650 75 V HN 0.064 nan 8.190 nan 0.000 0.450 76 L N -0.306 120.882 121.223 -0.058 0.000 2.027 76 L HA -0.105 4.235 4.340 -0.001 0.000 0.206 76 L C 2.707 179.493 176.870 -0.140 0.000 1.074 76 L CA 1.903 56.656 54.840 -0.145 0.000 0.745 76 L CB -1.184 40.788 42.059 -0.144 0.000 0.898 76 L HN 0.348 nan 8.230 nan 0.000 0.433 77 R N -0.657 119.800 120.500 -0.073 0.000 2.096 77 R HA -0.189 4.151 4.340 -0.001 0.000 0.240 77 R C 2.240 178.502 176.300 -0.063 0.000 1.139 77 R CA 1.513 57.578 56.100 -0.059 0.000 0.952 77 R CB -0.313 29.973 30.300 -0.024 0.000 0.854 77 R HN 0.457 nan 8.270 nan 0.000 0.436 78 R N 0.507 120.976 120.500 -0.051 0.000 2.070 78 R HA -0.047 4.293 4.340 -0.001 0.000 0.232 78 R C 2.478 178.744 176.300 -0.058 0.000 1.138 78 R CA 1.330 57.403 56.100 -0.046 0.000 0.936 78 R CB -0.666 29.613 30.300 -0.034 0.000 0.839 78 R HN 0.200 nan 8.270 nan 0.000 0.429 79 A N 1.822 124.601 122.820 -0.067 0.000 1.917 79 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 79 A C 2.210 179.741 177.584 -0.089 0.000 1.182 79 A CA 1.548 53.541 52.037 -0.073 0.000 0.633 79 A CB -0.677 18.275 19.000 -0.080 0.000 0.819 79 A HN 0.395 nan 8.150 nan 0.000 0.448 80 I N -0.963 119.536 120.570 -0.118 0.000 2.394 80 I HA -0.187 3.983 4.170 -0.001 0.000 0.251 80 I C 2.471 178.532 176.117 -0.093 0.000 1.136 80 I CA 1.237 62.465 61.300 -0.120 0.000 1.425 80 I CB -0.099 37.807 38.000 -0.157 0.000 1.079 80 I HN 0.333 nan 8.210 nan 0.000 0.425 81 A N -0.603 122.171 122.820 -0.077 0.000 2.072 81 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 81 A C 1.680 179.234 177.584 -0.049 0.000 1.156 81 A CA 1.292 53.293 52.037 -0.059 0.000 0.701 81 A CB -0.415 18.556 19.000 -0.047 0.000 0.816 81 A HN 0.395 nan 8.150 nan 0.000 0.458 82 D N -0.948 119.422 120.400 -0.051 0.000 2.347 82 D HA 0.069 4.708 4.640 -0.001 0.000 0.215 82 D C 1.132 177.405 176.300 -0.044 0.000 0.976 82 D CA 1.049 55.024 54.000 -0.041 0.000 0.884 82 D CB 0.257 41.034 40.800 -0.038 0.000 0.915 82 D HN 0.290 nan 8.370 nan 0.000 0.526 83 S N -0.919 114.747 115.700 -0.058 0.000 2.893 83 S HA 0.224 4.694 4.470 -0.001 0.000 0.258 83 S C -0.504 174.050 174.600 -0.078 0.000 1.034 83 S CA -0.428 57.734 58.200 -0.062 0.000 1.167 83 S CB 1.094 64.253 63.200 -0.068 0.000 1.137 83 S HN -0.017 nan 8.310 nan 0.000 0.650 84 L N 2.981 124.156 121.223 -0.080 0.000 2.362 84 L HA 0.510 4.850 4.340 -0.001 0.000 0.271 84 L C -2.459 174.394 176.870 -0.028 0.000 1.002 84 L CA -2.016 52.768 54.840 -0.093 0.000 0.818 84 L CB 1.113 43.066 42.059 -0.178 0.000 1.298 84 L HN -0.128 nan 8.230 nan 0.000 0.420 85 P HA 0.098 nan 4.420 nan 0.000 0.241 85 P C -0.346 177.040 177.300 0.144 0.000 1.760 85 P CA 0.049 63.204 63.100 0.092 0.000 1.081 85 P CB 0.118 31.896 31.700 0.129 0.000 1.975 86 V N 3.536 123.488 119.914 0.064 0.000 2.713 86 V HA 0.326 4.446 4.120 -0.001 0.000 0.307 86 V C 1.771 177.887 176.094 0.037 0.000 1.052 86 V CA -0.334 62.002 62.300 0.060 0.000 0.967 86 V CB 1.789 33.606 31.823 -0.009 0.000 1.019 86 V HN 0.318 nan 8.190 nan 0.000 0.459 87 I N -0.393 120.198 120.570 0.035 0.000 4.706 87 I HA 0.440 4.610 4.170 -0.001 0.000 0.321 87 I C 1.504 177.625 176.117 0.006 0.000 1.249 87 I CA 0.676 61.987 61.300 0.017 0.000 1.321 87 I CB 0.167 38.178 38.000 0.020 0.000 1.342 87 I HN 0.599 nan 8.210 nan 0.000 0.463 88 G N 3.027 111.829 108.800 0.003 0.000 2.561 88 G HA2 0.127 4.087 3.960 -0.001 0.000 0.208 88 G HA3 0.127 4.087 3.960 -0.001 0.000 0.208 88 G C 0.022 174.906 174.900 -0.025 0.000 1.510 88 G CA 0.850 45.945 45.100 -0.009 0.000 0.941 88 G HN 0.543 nan 8.290 nan 0.000 0.478 89 N N -0.691 117.973 118.700 -0.060 0.000 2.504 89 N HA 0.281 5.021 4.740 -0.001 0.000 0.268 89 N C -1.113 174.311 175.510 -0.144 0.000 1.184 89 N CA -0.773 52.236 53.050 -0.069 0.000 0.875 89 N CB 1.924 40.391 38.487 -0.033 0.000 1.630 89 N HN 0.536 nan 8.380 nan 0.000 0.486 90 I N -2.001 118.500 120.570 -0.114 0.000 2.562 90 I HA 0.643 4.813 4.170 -0.001 0.000 0.301 90 I C -0.878 175.194 176.117 -0.074 0.000 1.003 90 I CA -0.501 60.711 61.300 -0.147 0.000 1.127 90 I CB 1.501 39.439 38.000 -0.104 0.000 1.304 90 I HN 0.381 nan 8.210 nan 0.000 0.446 91 K N 4.467 124.831 120.400 -0.060 0.000 2.316 91 K HA 0.813 5.133 4.320 -0.001 0.000 0.251 91 K C -1.130 175.529 176.600 0.099 0.000 0.934 91 K CA -0.703 55.626 56.287 0.070 0.000 0.802 91 K CB 2.762 35.383 32.500 0.203 0.000 1.171 91 K HN 0.874 nan 8.250 nan 0.000 0.426 92 A N 3.042 125.949 122.820 0.144 0.000 2.332 92 A HA 0.640 4.960 4.320 -0.001 0.000 0.300 92 A C -0.927 176.804 177.584 0.244 0.000 1.153 92 A CA -0.698 51.472 52.037 0.222 0.000 0.764 92 A CB 0.330 19.431 19.000 0.169 0.000 1.174 92 A HN 0.797 nan 8.150 nan 0.000 0.467 93 N N -0.061 118.834 118.700 0.324 0.000 2.629 93 N HA 0.649 5.389 4.740 -0.001 0.000 0.279 93 N C -0.134 175.498 175.510 0.202 0.000 1.344 93 N CA -0.416 52.803 53.050 0.281 0.000 0.789 93 N CB 1.472 40.162 38.487 0.339 0.000 1.508 93 N HN 0.649 nan 8.380 nan 0.000 0.516 94 S N -0.674 115.059 115.700 0.056 0.000 2.600 94 S HA 0.239 4.709 4.470 -0.001 0.000 0.265 94 S C -0.223 174.294 174.600 -0.138 0.000 1.325 94 S CA -0.705 57.481 58.200 -0.023 0.000 1.002 94 S CB 0.121 63.292 63.200 -0.048 0.000 0.921 94 S HN 0.556 nan 8.310 nan 0.000 0.554 98 A N 0.396 122.644 122.820 -0.952 0.000 2.067 98 A HA 0.273 4.593 4.320 -0.001 0.000 0.219 98 A C 2.055 179.298 177.584 -0.569 0.000 1.158 98 A CA 1.657 53.080 52.037 -1.024 0.000 0.661 98 A CB -0.409 18.159 19.000 -0.719 0.000 0.801 98 A HN 0.563 nan 8.150 nan 0.000 0.452 99 A N -0.701 121.838 122.820 -0.468 0.000 2.044 99 A HA 0.474 4.794 4.320 -0.001 0.000 0.213 99 A C 2.329 179.688 177.584 -0.376 0.000 1.169 99 A CA 1.238 53.076 52.037 -0.333 0.000 0.724 99 A CB -0.598 18.252 19.000 -0.251 0.000 0.840 99 A HN 0.777 nan 8.150 nan 0.000 0.463 100 A N -0.440 122.059 122.820 -0.535 0.000 1.854 100 A HA -0.118 4.202 4.320 -0.001 0.000 0.214 100 A C 1.926 179.034 177.584 -0.794 0.000 1.192 100 A CA 1.577 53.195 52.037 -0.699 0.000 0.611 100 A CB -0.979 17.459 19.000 -0.938 0.000 0.832 100 A HN 0.698 nan 8.150 nan 0.000 0.442 101 H N -1.181 117.350 119.070 -0.898 0.000 2.353 101 H HA -0.079 4.477 4.556 -0.001 0.000 0.300 101 H C 2.399 177.420 175.328 -0.511 0.000 1.090 101 H CA 0.487 55.994 56.048 -0.902 0.000 1.327 101 H CB -0.015 28.996 29.762 -1.252 0.000 1.383 101 H HN 0.544 nan 8.280 nan 0.000 0.508 102 G N 0.204 108.831 108.800 -0.288 0.000 2.408 102 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.217 102 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.217 102 G C 1.575 176.389 174.900 -0.144 0.000 1.150 102 G CA 0.520 45.517 45.100 -0.170 0.000 0.776 102 G HN 0.192 nan 8.290 nan 0.000 0.542 103 L N -0.455 120.663 121.223 -0.175 0.000 2.189 103 L HA 0.109 4.448 4.340 -0.001 0.000 0.199 103 L C 2.020 178.792 176.870 -0.162 0.000 1.074 103 L CA 0.347 55.089 54.840 -0.163 0.000 0.783 103 L CB -0.044 41.961 42.059 -0.089 0.000 0.955 103 L HN 0.112 nan 8.230 nan 0.000 0.460 104 C N 0.759 120.005 119.300 -0.090 0.000 2.559 104 C HA 0.305 4.764 4.460 -0.001 0.000 0.300 104 C C 2.105 177.169 174.990 0.124 0.000 1.288 104 C CA -0.219 58.837 59.018 0.064 0.000 1.699 104 C CB -1.738 26.132 27.740 0.217 0.000 1.819 104 C HN 0.757 nan 8.230 nan 0.000 0.600 105 G N 1.553 110.385 108.800 0.054 0.000 2.767 105 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.360 105 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.360 105 G C 0.817 175.911 174.900 0.323 0.000 1.050 105 G CA 1.557 46.756 45.100 0.165 0.000 0.914 105 G HN 0.576 nan 8.290 nan 0.000 0.805 106 Q N -0.525 119.410 119.800 0.225 0.000 2.118 106 Q HA 0.225 4.565 4.340 -0.001 0.000 0.219 106 Q C -0.144 175.944 176.000 0.147 0.000 0.794 106 Q CA -0.247 55.683 55.803 0.212 0.000 1.035 106 Q CB 0.853 29.620 28.738 0.047 0.000 1.177 106 Q HN 0.213 nan 8.270 nan 0.000 0.478 107 K N 0.899 121.404 120.400 0.175 0.000 2.221 107 K HA 0.541 4.860 4.320 -0.001 0.000 0.258 107 K C -0.343 176.349 176.600 0.154 0.000 0.944 107 K CA -0.322 56.041 56.287 0.126 0.000 0.823 107 K CB 1.717 34.291 32.500 0.124 0.000 1.113 107 K HN 0.145 nan 8.250 nan 0.000 0.431 108 A N 1.361 124.222 122.820 0.069 0.000 2.567 108 A HA 0.428 4.747 4.320 -0.001 0.000 0.236 108 A C 0.606 178.308 177.584 0.198 0.000 1.088 108 A CA 1.178 53.229 52.037 0.023 0.000 0.776 108 A CB -0.114 18.939 19.000 0.088 0.000 1.033 108 A HN 0.801 nan 8.150 nan 0.000 0.513 109 G N -1.284 107.599 108.800 0.139 0.000 2.321 109 G HA2 0.436 4.396 3.960 -0.001 0.000 0.298 109 G HA3 0.436 4.396 3.960 -0.001 0.000 0.298 109 G C -1.206 173.780 174.900 0.143 0.000 1.385 109 G CA -0.792 44.433 45.100 0.208 0.000 0.856 109 G HN 0.700 nan 8.290 nan 0.000 0.584 110 I N 1.589 122.189 120.570 0.050 0.000 2.297 110 I HA 0.551 4.721 4.170 -0.001 0.000 0.291 110 I C 0.894 176.940 176.117 -0.118 0.000 1.033 110 I CA -0.575 60.684 61.300 -0.068 0.000 1.253 110 I CB 0.564 38.518 38.000 -0.077 0.000 1.396 110 I HN 0.769 nan 8.210 nan 0.000 0.476 111 A N 6.468 129.202 122.820 -0.143 0.000 2.306 111 A HA 0.671 4.991 4.320 -0.001 0.000 0.314 111 A C -0.591 176.850 177.584 -0.238 0.000 1.164 111 A CA -0.259 51.673 52.037 -0.175 0.000 0.822 111 A CB 0.860 19.747 19.000 -0.190 0.000 1.130 111 A HN 0.781 nan 8.150 nan 0.000 0.496 112 C N 2.091 121.169 119.300 -0.370 0.000 2.608 112 C HA 0.589 5.049 4.460 -0.001 0.000 0.325 112 C C -0.261 174.535 174.990 -0.325 0.000 1.147 112 C CA -0.469 58.284 59.018 -0.441 0.000 1.359 112 C CB 0.466 27.561 27.740 -1.075 0.000 1.912 112 C HN 0.775 nan 8.230 nan 0.000 0.466 113 I N 2.664 123.137 120.570 -0.161 0.000 2.562 113 I HA 0.574 4.744 4.170 -0.001 0.000 0.301 113 I C -0.905 175.154 176.117 -0.098 0.000 1.003 113 I CA -0.627 60.618 61.300 -0.091 0.000 1.127 113 I CB 1.755 39.703 38.000 -0.087 0.000 1.304 113 I HN 0.323 nan 8.210 nan 0.000 0.446 114 L N 4.705 125.905 121.223 -0.037 0.000 2.514 114 L HA 0.512 4.851 4.340 -0.001 0.000 0.257 114 L C 0.061 176.932 176.870 0.002 0.000 1.101 114 L CA 0.233 55.027 54.840 -0.076 0.000 0.911 114 L CB 1.093 43.095 42.059 -0.096 0.000 1.162 114 L HN 0.739 nan 8.230 nan 0.000 0.477 115 G N -0.154 108.642 108.800 -0.006 0.000 3.407 115 G HA2 0.232 4.192 3.960 -0.001 0.000 0.187 115 G HA3 0.232 4.192 3.960 -0.001 0.000 0.187 115 G C 0.621 175.536 174.900 0.025 0.000 1.262 115 G CA 0.517 45.628 45.100 0.018 0.000 0.808 115 G HN 0.197 nan 8.290 nan 0.000 0.687 116 T N 0.424 114.987 114.554 0.015 0.000 2.867 116 T HA 0.176 4.526 4.350 -0.001 0.000 0.268 116 T C 1.256 175.968 174.700 0.021 0.000 1.057 116 T CA 1.492 63.599 62.100 0.011 0.000 1.136 116 T CB -0.277 68.591 68.868 0.000 0.000 0.874 116 T HN 0.594 nan 8.240 nan 0.000 0.466 117 G N 0.389 109.202 108.800 0.022 0.000 3.122 117 G HA2 0.609 4.569 3.960 -0.001 0.000 0.180 117 G HA3 0.609 4.569 3.960 -0.001 0.000 0.180 117 G C -0.899 174.002 174.900 0.002 0.000 1.279 117 G CA -0.143 44.979 45.100 0.036 0.000 0.987 117 G HN 0.453 nan 8.290 nan 0.000 0.589 118 S N -1.761 113.940 115.700 0.002 0.000 2.537 118 S HA 0.664 5.134 4.470 -0.001 0.000 0.271 118 S C -1.230 173.383 174.600 0.023 0.000 1.148 118 S CA -0.822 57.339 58.200 -0.065 0.000 0.868 118 S CB 1.829 64.941 63.200 -0.148 0.000 1.115 118 S HN 0.897 nan 8.310 nan 0.000 0.461 119 N N -0.290 118.428 118.700 0.029 0.000 2.710 119 N HA 0.670 5.410 4.740 -0.001 0.000 0.257 119 N C -2.082 173.542 175.510 0.190 0.000 1.327 119 N CA -0.486 52.634 53.050 0.117 0.000 0.861 119 N CB 1.969 40.477 38.487 0.035 0.000 1.532 119 N HN 1.009 nan 8.380 nan 0.000 0.499 120 S N 0.390 116.224 115.700 0.225 0.000 2.706 120 S HA 0.569 5.039 4.470 -0.001 0.000 0.270 120 S C -0.414 174.369 174.600 0.305 0.000 1.163 120 S CA -0.844 57.506 58.200 0.250 0.000 1.042 120 S CB -0.539 62.861 63.200 0.333 0.000 1.079 120 S HN 0.790 nan 8.310 nan 0.000 0.474 121 C N 1.561 120.926 119.300 0.108 0.000 3.017 121 C HA 0.992 5.451 4.460 -0.001 0.000 0.380 121 C C -0.873 173.892 174.990 -0.376 0.000 1.583 121 C CA -1.087 57.964 59.018 0.055 0.000 1.616 121 C CB 0.694 28.426 27.740 -0.013 0.000 2.145 121 C HN 0.961 nan 8.230 nan 0.000 0.466 122 F N 1.700 121.331 119.950 -0.533 0.000 2.577 122 F HA 0.561 5.088 4.527 -0.001 0.000 0.344 122 F C -1.138 174.514 175.800 -0.248 0.000 1.145 122 F CA -1.435 56.186 58.000 -0.631 0.000 0.996 122 F CB 0.594 39.108 39.000 -0.811 0.000 1.248 122 F HN 0.830 nan 8.300 nan 0.000 0.447 123 Y N 6.338 126.132 120.300 -0.842 0.000 2.299 123 Y HA 0.267 4.817 4.550 -0.000 0.000 0.326 123 Y C 0.950 176.174 175.900 -1.127 0.000 1.164 123 Y CA -0.520 57.122 58.100 -0.764 0.000 1.234 123 Y CB 1.036 39.266 38.460 -0.383 0.000 1.219 123 Y HN 0.729 nan 8.280 nan 0.000 0.497 124 N N 2.653 120.597 118.700 -1.260 0.000 2.238 124 N HA 0.273 5.013 4.740 -0.001 0.000 0.222 124 N C 0.879 175.971 175.510 -0.697 0.000 1.133 124 N CA 0.341 52.843 53.050 -0.914 0.000 0.854 124 N CB 0.455 38.576 38.487 -0.609 0.000 1.041 124 N HN 0.931 nan 8.380 nan 0.000 0.510 125 G N 1.402 109.527 108.800 -1.124 0.000 2.258 125 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.233 125 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.233 125 G C 0.715 175.298 174.900 -0.528 0.000 1.006 125 G CA 0.557 45.293 45.100 -0.607 0.000 0.620 125 G HN 0.451 nan 8.290 nan 0.000 0.511 126 K N 0.721 120.718 120.400 -0.671 0.000 2.443 126 K HA 0.300 4.620 4.320 -0.001 0.000 0.200 126 K C 0.633 177.200 176.600 -0.055 0.000 1.278 126 K CA 1.005 57.164 56.287 -0.212 0.000 0.925 126 K CB 0.523 32.944 32.500 -0.131 0.000 1.225 126 K HN 0.636 nan 8.250 nan 0.000 0.514 127 E N 0.420 120.455 120.200 -0.275 0.000 2.429 127 E HA 0.189 4.539 4.350 -0.001 0.000 0.280 127 E C -0.875 175.706 176.600 -0.032 0.000 1.068 127 E CA -0.912 55.523 56.400 0.058 0.000 0.837 127 E CB 0.820 30.537 29.700 0.027 0.000 1.357 127 E HN -0.119 nan 8.360 nan 0.000 0.455 128 I N 2.394 123.004 120.570 0.067 0.000 2.471 128 I HA 0.058 4.228 4.170 -0.001 0.000 0.286 128 I C 0.953 177.026 176.117 -0.073 0.000 1.079 128 I CA -0.250 61.039 61.300 -0.018 0.000 1.398 128 I CB 0.789 38.764 38.000 -0.042 0.000 1.403 128 I HN 0.635 nan 8.210 nan 0.000 0.530 129 V N 5.627 125.461 119.914 -0.132 0.000 2.806 129 V HA 0.180 4.299 4.120 -0.001 0.000 0.239 129 V C 0.997 177.132 176.094 0.068 0.000 1.113 129 V CA 0.922 63.196 62.300 -0.043 0.000 1.137 129 V CB 0.962 32.747 31.823 -0.063 0.000 0.865 129 V HN 0.779 nan 8.190 nan 0.000 0.482 130 S N 1.494 117.284 115.700 0.151 0.000 2.578 130 S HA 0.634 5.104 4.470 -0.001 0.000 0.301 130 S C -0.719 174.060 174.600 0.298 0.000 1.091 130 S CA -0.421 57.951 58.200 0.286 0.000 1.032 130 S CB 1.492 65.014 63.200 0.537 0.000 1.064 130 S HN 0.616 nan 8.310 nan 0.000 0.508 131 N N 1.406 120.273 118.700 0.279 0.000 2.812 131 N HA 0.181 4.920 4.740 -0.001 0.000 0.262 131 N C -1.505 174.096 175.510 0.151 0.000 1.241 131 N CA -0.295 52.902 53.050 0.245 0.000 0.854 131 N CB 0.301 38.864 38.487 0.126 0.000 1.506 131 N HN 0.384 nan 8.380 nan 0.000 0.576 132 I N 2.088 122.735 120.570 0.129 0.000 2.671 132 I HA 0.041 4.211 4.170 -0.001 0.000 0.285 132 I C 0.623 176.767 176.117 0.044 0.000 1.148 132 I CA 0.306 61.605 61.300 -0.001 0.000 1.386 132 I CB -0.476 37.464 38.000 -0.100 0.000 1.406 132 I HN 0.504 nan 8.210 nan 0.000 0.540 133 S N 9.996 125.713 115.700 0.030 0.000 2.544 133 S HA 0.066 4.535 4.470 -0.001 0.000 0.290 133 S C -0.663 173.963 174.600 0.044 0.000 1.276 133 S CA -0.738 57.484 58.200 0.038 0.000 1.075 133 S CB 0.619 63.834 63.200 0.026 0.000 0.849 133 S HN 0.533 nan 8.310 nan 0.000 0.494 134 P HA 0.003 nan 4.420 nan 0.000 0.217 134 P C 0.733 178.066 177.300 0.056 0.000 1.151 134 P CA 0.910 64.058 63.100 0.080 0.000 0.828 134 P CB 0.073 31.828 31.700 0.092 0.000 0.788 135 L N -4.341 116.904 121.223 0.036 0.000 3.558 135 L HA -0.188 4.152 4.340 -0.001 0.000 0.422 135 L C 0.859 177.731 176.870 0.004 0.000 0.740 135 L CA 0.438 55.287 54.840 0.015 0.000 2.578 135 L CB -2.229 39.833 42.059 0.005 0.000 1.116 135 L HN 0.479 nan 8.230 nan 0.000 0.626 136 G N -0.517 108.302 108.800 0.033 0.000 2.541 136 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.686 136 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.686 136 G C -0.194 174.740 174.900 0.057 0.000 1.286 136 G CA -0.105 45.024 45.100 0.048 0.000 0.894 136 G HN 0.578 nan 8.290 nan 0.000 0.575 137 F N -0.711 119.249 119.950 0.018 0.000 2.748 137 F HA 0.468 4.994 4.527 -0.001 0.000 0.299 137 F C 1.863 177.664 175.800 0.002 0.000 1.154 137 F CA 0.909 58.914 58.000 0.009 0.000 1.446 137 F CB -0.128 38.874 39.000 0.004 0.000 1.112 137 F HN 0.332 nan 8.300 nan 0.000 0.584 138 I N -0.170 119.946 120.570 -0.756 0.000 2.947 138 I HA -0.026 4.144 4.170 -0.001 0.000 0.263 138 I C 1.977 177.947 176.117 -0.244 0.000 1.130 138 I CA 0.517 61.458 61.300 -0.598 0.000 1.448 138 I CB -0.057 37.523 38.000 -0.701 0.000 1.222 138 I HN 0.149 nan 8.210 nan 0.000 0.453 139 L N -0.065 121.046 121.223 -0.187 0.000 2.416 139 L HA 0.233 4.573 4.340 -0.001 0.000 0.216 139 L C 1.385 178.231 176.870 -0.039 0.000 1.098 139 L CA 0.625 55.412 54.840 -0.089 0.000 0.840 139 L CB -0.037 41.979 42.059 -0.072 0.000 0.981 139 L HN 0.311 nan 8.230 nan 0.000 0.462 140 G N -1.855 106.933 108.800 -0.021 0.000 3.495 140 G HA2 0.130 4.089 3.960 -0.001 0.000 0.178 140 G HA3 0.130 4.089 3.960 -0.001 0.000 0.178 140 G C -0.727 174.215 174.900 0.070 0.000 1.262 140 G CA 0.102 45.221 45.100 0.030 0.000 1.096 140 G HN 0.067 nan 8.290 nan 0.000 0.727 141 D N 1.057 121.518 120.400 0.102 0.000 2.860 141 D HA -0.114 4.526 4.640 -0.001 0.000 0.229 141 D C 0.272 176.648 176.300 0.127 0.000 1.169 141 D CA 1.405 55.477 54.000 0.120 0.000 0.737 141 D CB -0.843 40.026 40.800 0.114 0.000 1.080 141 D HN 0.496 nan 8.370 nan 0.000 0.424 142 E N -0.563 119.741 120.200 0.173 0.000 2.521 142 E HA 0.255 4.604 4.350 -0.001 0.000 0.270 142 E C 1.873 178.578 176.600 0.175 0.000 1.082 142 E CA 1.177 57.689 56.400 0.186 0.000 0.997 142 E CB -0.021 29.828 29.700 0.248 0.000 0.990 142 E HN 0.280 nan 8.360 nan 0.000 0.458 143 G N 1.088 109.977 108.800 0.149 0.000 2.220 143 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.269 143 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.269 143 G C 0.465 175.423 174.900 0.096 0.000 0.977 143 G CA 0.723 45.937 45.100 0.190 0.000 0.634 143 G HN 0.937 nan 8.290 nan 0.000 0.539 144 S N -0.032 115.682 115.700 0.023 0.000 2.614 144 S HA 0.586 5.055 4.470 -0.001 0.000 0.265 144 S C 1.786 176.402 174.600 0.026 0.000 1.303 144 S CA 0.561 58.774 58.200 0.022 0.000 1.000 144 S CB 1.457 64.674 63.200 0.030 0.000 0.935 144 S HN 1.417 nan 8.310 nan 0.000 0.551 145 G N 0.924 109.747 108.800 0.040 0.000 2.421 145 G HA2 0.004 3.964 3.960 -0.001 0.000 0.216 145 G HA3 0.004 3.964 3.960 -0.001 0.000 0.216 145 G C 1.589 176.482 174.900 -0.012 0.000 1.171 145 G CA 0.813 45.934 45.100 0.034 0.000 0.775 145 G HN 1.130 nan 8.290 nan 0.000 0.543 146 A N 0.328 123.140 122.820 -0.013 0.000 1.859 146 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 146 A C 2.630 180.215 177.584 0.002 0.000 1.198 146 A CA 2.413 54.426 52.037 -0.039 0.000 0.629 146 A CB -0.977 18.011 19.000 -0.019 0.000 0.830 146 A HN 0.355 nan 8.150 nan 0.000 0.446 147 V N 0.091 120.037 119.914 0.053 0.000 2.332 147 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 147 V C 2.572 178.647 176.094 -0.030 0.000 1.055 147 V CA 1.965 64.293 62.300 0.046 0.000 1.038 147 V CB -0.921 30.932 31.823 0.051 0.000 0.651 147 V HN 0.544 nan 8.190 nan 0.000 0.450 148 L N 0.482 121.663 121.223 -0.071 0.000 2.042 148 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 148 L C 2.673 179.470 176.870 -0.122 0.000 1.076 148 L CA 1.857 56.615 54.840 -0.137 0.000 0.749 148 L CB -1.164 40.779 42.059 -0.195 0.000 0.893 148 L HN 0.476 nan 8.230 nan 0.000 0.432 149 G N -0.078 108.658 108.800 -0.106 0.000 2.459 149 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.217 149 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.217 149 G C 1.616 176.426 174.900 -0.150 0.000 1.183 149 G CA 0.996 46.007 45.100 -0.148 0.000 0.776 149 G HN 0.322 nan 8.290 nan 0.000 0.552 150 K N 0.142 120.491 120.400 -0.084 0.000 2.020 150 K HA -0.108 4.211 4.320 -0.001 0.000 0.212 150 K C 2.569 179.124 176.600 -0.076 0.000 1.050 150 K CA 1.487 57.748 56.287 -0.042 0.000 0.929 150 K CB -0.384 32.151 32.500 0.058 0.000 0.714 150 K HN 0.333 nan 8.250 nan 0.000 0.443 151 L N 0.857 122.033 121.223 -0.080 0.000 2.013 151 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 151 L C 2.617 179.403 176.870 -0.140 0.000 1.073 151 L CA 1.024 55.806 54.840 -0.096 0.000 0.753 151 L CB -0.608 41.390 42.059 -0.101 0.000 0.890 151 L HN 0.271 nan 8.230 nan 0.000 0.432 152 L N -0.560 120.555 121.223 -0.179 0.000 1.970 152 L HA -0.198 4.142 4.340 -0.001 0.000 0.212 152 L C 2.438 179.095 176.870 -0.355 0.000 1.071 152 L CA 1.691 56.379 54.840 -0.254 0.000 0.751 152 L CB -0.446 41.450 42.059 -0.272 0.000 0.889 152 L HN -0.056 nan 8.230 nan 0.000 0.432 153 V N 0.233 119.930 119.914 -0.362 0.000 2.453 153 V HA -0.273 3.847 4.120 -0.001 0.000 0.252 153 V C 2.569 178.532 176.094 -0.218 0.000 1.068 153 V CA 1.768 63.855 62.300 -0.355 0.000 1.070 153 V CB -1.633 30.055 31.823 -0.225 0.000 0.664 153 V HN 0.693 nan 8.190 nan 0.000 0.461 154 G N -0.351 108.356 108.800 -0.154 0.000 2.422 154 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 154 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 154 G C 1.181 176.016 174.900 -0.107 0.000 1.146 154 G CA 1.100 46.143 45.100 -0.095 0.000 0.769 154 G HN 0.553 nan 8.290 nan 0.000 0.547 155 D N 0.445 120.758 120.400 -0.145 0.000 2.197 155 D HA 0.005 4.645 4.640 -0.001 0.000 0.212 155 D C 2.648 178.856 176.300 -0.153 0.000 0.963 155 D CA -0.025 53.899 54.000 -0.127 0.000 0.864 155 D CB -0.116 40.612 40.800 -0.120 0.000 1.009 155 D HN 0.156 nan 8.370 nan 0.000 0.479 156 I N 0.825 121.245 120.570 -0.249 0.000 2.091 156 I HA -0.228 3.941 4.170 -0.001 0.000 0.239 156 I C 2.177 178.196 176.117 -0.164 0.000 1.061 156 I CA 1.034 62.168 61.300 -0.276 0.000 1.317 156 I CB -1.085 36.571 38.000 -0.574 0.000 1.031 156 I HN 0.056 nan 8.210 nan 0.000 0.401 157 L N 0.204 121.335 121.223 -0.153 0.000 2.362 157 L HA -0.114 4.225 4.340 -0.001 0.000 0.219 157 L C 1.857 178.700 176.870 -0.045 0.000 1.134 157 L CA 1.411 56.209 54.840 -0.069 0.000 0.807 157 L CB -0.948 41.085 42.059 -0.043 0.000 0.927 157 L HN 0.149 nan 8.230 nan 0.000 0.447 158 K N -0.197 120.168 120.400 -0.058 0.000 2.397 158 K HA 0.172 4.492 4.320 -0.001 0.000 0.202 158 K C -0.069 176.509 176.600 -0.037 0.000 1.022 158 K CA -0.088 56.176 56.287 -0.038 0.000 1.141 158 K CB -0.313 32.165 32.500 -0.038 0.000 0.857 158 K HN 0.204 nan 8.250 nan 0.000 0.514 159 N N 0.511 119.185 118.700 -0.043 0.000 2.714 159 N HA -0.200 4.540 4.740 -0.001 0.000 0.253 159 N C -0.510 174.980 175.510 -0.033 0.000 1.024 159 N CA 0.334 53.364 53.050 -0.034 0.000 0.726 159 N CB -0.648 37.828 38.487 -0.018 0.000 0.908 159 N HN 0.116 nan 8.380 nan 0.000 0.542 160 Q N 0.344 120.116 119.800 -0.046 0.000 2.206 160 Q HA 0.520 4.860 4.340 -0.001 0.000 0.265 160 Q C -0.801 175.176 176.000 -0.039 0.000 0.866 160 Q CA 0.205 55.984 55.803 -0.039 0.000 1.073 160 Q CB 0.622 29.333 28.738 -0.044 0.000 1.165 160 Q HN 0.493 nan 8.270 nan 0.000 0.465 161 L N -1.005 120.197 121.223 -0.035 0.000 2.720 161 L HA 0.558 4.898 4.340 -0.001 0.000 0.261 161 L C -2.332 174.532 176.870 -0.010 0.000 1.046 161 L CA -2.471 52.354 54.840 -0.025 0.000 0.886 161 L CB 1.775 43.810 42.059 -0.040 0.000 1.493 161 L HN -0.067 nan 8.230 nan 0.000 0.407 162 P HA 0.057 nan 4.420 nan 0.000 0.263 162 P C 0.196 177.510 177.300 0.023 0.000 1.195 162 P CA 0.076 63.187 63.100 0.017 0.000 0.762 162 P CB 0.928 32.645 31.700 0.029 0.000 0.799 163 A N 3.540 126.373 122.820 0.022 0.000 2.032 163 A HA -0.206 4.113 4.320 -0.001 0.000 0.221 163 A C 1.968 179.579 177.584 0.046 0.000 1.165 163 A CA 2.346 54.400 52.037 0.028 0.000 0.645 163 A CB -1.578 17.437 19.000 0.025 0.000 0.807 163 A HN 0.615 nan 8.150 nan 0.000 0.453 164 T N -0.998 113.586 114.554 0.050 0.000 2.674 164 T HA -0.184 4.166 4.350 -0.001 0.000 0.265 164 T C 1.782 176.539 174.700 0.095 0.000 1.039 164 T CA 1.414 63.555 62.100 0.067 0.000 1.150 164 T CB -0.640 68.265 68.868 0.063 0.000 0.864 164 T HN 0.243 nan 8.240 nan 0.000 0.427 165 L N 1.840 123.117 121.223 0.091 0.000 2.012 165 L HA -0.012 4.328 4.340 -0.001 0.000 0.210 165 L C 2.613 179.577 176.870 0.157 0.000 1.073 165 L CA 1.988 56.900 54.840 0.120 0.000 0.748 165 L CB -0.853 41.245 42.059 0.064 0.000 0.891 165 L HN 0.295 nan 8.230 nan 0.000 0.431 166 K N -0.604 119.846 120.400 0.083 0.000 2.113 166 K HA -0.242 4.078 4.320 -0.001 0.000 0.208 166 K C 1.915 178.598 176.600 0.139 0.000 1.047 166 K CA 1.988 58.318 56.287 0.072 0.000 0.928 166 K CB -0.153 32.363 32.500 0.026 0.000 0.716 166 K HN 0.540 nan 8.250 nan 0.000 0.446 167 E N 0.358 120.629 120.200 0.118 0.000 2.047 167 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 167 E C 2.057 178.742 176.600 0.140 0.000 0.987 167 E CA 1.293 57.760 56.400 0.110 0.000 0.799 167 E CB -0.039 29.711 29.700 0.084 0.000 0.752 167 E HN 0.415 nan 8.360 nan 0.000 0.449 168 E N 0.577 120.888 120.200 0.185 0.000 2.021 168 E HA -0.260 4.090 4.350 -0.001 0.000 0.200 168 E C 1.937 178.705 176.600 0.280 0.000 1.015 168 E CA 1.333 57.876 56.400 0.237 0.000 0.824 168 E CB -0.273 29.619 29.700 0.319 0.000 0.762 168 E HN 0.156 nan 8.360 nan 0.000 0.454 169 F N 1.280 121.350 119.950 0.200 0.000 2.050 169 F HA -0.349 4.178 4.527 -0.001 0.000 0.294 169 F C 2.083 177.971 175.800 0.147 0.000 1.113 169 F CA 2.338 60.307 58.000 -0.052 0.000 1.225 169 F CB -0.783 37.843 39.000 -0.623 0.000 0.953 169 F HN 0.085 nan 8.300 nan 0.000 0.501 170 L N 0.288 121.478 121.223 -0.055 0.000 2.012 170 L HA -0.270 4.070 4.340 -0.001 0.000 0.210 170 L C 2.687 179.520 176.870 -0.061 0.000 1.073 170 L CA 2.044 56.819 54.840 -0.108 0.000 0.748 170 L CB -0.913 41.189 42.059 0.072 0.000 0.891 170 L HN 0.167 nan 8.230 nan 0.000 0.431 171 K N 0.084 120.488 120.400 0.006 0.000 2.097 171 K HA -0.247 4.073 4.320 -0.001 0.000 0.206 171 K C 2.082 178.660 176.600 -0.036 0.000 1.049 171 K CA 1.700 57.990 56.287 0.005 0.000 0.933 171 K CB -0.064 32.457 32.500 0.036 0.000 0.717 171 K HN 0.430 nan 8.250 nan 0.000 0.442 172 Q N -0.686 119.078 119.800 -0.060 0.000 1.993 172 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 172 Q C 1.582 177.366 176.000 -0.360 0.000 0.984 172 Q CA 1.832 57.508 55.803 -0.211 0.000 0.837 172 Q CB -0.150 28.439 28.738 -0.247 0.000 0.902 172 Q HN 0.289 nan 8.270 nan 0.000 0.423 173 F N 0.897 120.700 119.950 -0.246 0.000 2.811 173 F HA 0.095 4.621 4.527 -0.001 0.000 0.301 173 F C 0.275 175.991 175.800 -0.141 0.000 1.151 173 F CA 0.339 58.210 58.000 -0.215 0.000 1.412 173 F CB 0.213 38.992 39.000 -0.368 0.000 1.113 173 F HN 0.144 nan 8.300 nan 0.000 0.579 174 D N 2.052 122.454 120.400 0.003 0.000 2.697 174 D HA -0.212 4.428 4.640 -0.001 0.000 0.235 174 D C -0.622 175.698 176.300 0.033 0.000 1.167 174 D CA 0.574 54.579 54.000 0.010 0.000 0.656 174 D CB -0.889 39.916 40.800 0.008 0.000 1.025 174 D HN 0.226 nan 8.370 nan 0.000 0.419 175 L N 0.065 121.299 121.223 0.018 0.000 2.341 175 L HA 0.568 4.908 4.340 -0.001 0.000 0.267 175 L C 0.874 177.768 176.870 0.040 0.000 1.009 175 L CA -0.722 54.142 54.840 0.040 0.000 0.819 175 L CB 2.200 44.287 42.059 0.047 0.000 1.323 175 L HN 0.143 nan 8.230 nan 0.000 0.425 176 T N -2.475 112.112 114.554 0.056 0.000 2.885 176 T HA 0.427 4.777 4.350 -0.001 0.000 0.285 176 T C -2.289 172.456 174.700 0.075 0.000 1.019 176 T CA -2.019 60.115 62.100 0.056 0.000 1.010 176 T CB 2.235 71.127 68.868 0.040 0.000 1.022 176 T HN 0.218 nan 8.240 nan 0.000 0.466 177 P HA -0.098 nan 4.420 nan 0.000 0.215 177 P C -1.235 176.111 177.300 0.076 0.000 1.163 177 P CA 1.682 64.830 63.100 0.081 0.000 0.894 177 P CB -0.962 30.775 31.700 0.062 0.000 0.791 178 P HA -0.200 nan 4.420 nan 0.000 0.218 178 P C 1.551 178.878 177.300 0.046 0.000 1.148 178 P CA 1.515 64.644 63.100 0.048 0.000 0.822 178 P CB -0.167 31.552 31.700 0.032 0.000 0.784 179 E N 0.114 120.339 120.200 0.042 0.000 2.072 179 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 179 E C 2.215 178.826 176.600 0.019 0.000 0.985 179 E CA 0.753 57.164 56.400 0.019 0.000 0.801 179 E CB -0.706 29.009 29.700 0.025 0.000 0.750 179 E HN 0.303 nan 8.360 nan 0.000 0.452 180 I N 0.831 121.459 120.570 0.096 0.000 2.179 180 I HA -0.288 3.882 4.170 -0.001 0.000 0.242 180 I C 2.264 178.459 176.117 0.131 0.000 1.088 180 I CA 0.642 62.050 61.300 0.178 0.000 1.357 180 I CB -0.266 37.868 38.000 0.223 0.000 1.051 180 I HN 0.104 nan 8.210 nan 0.000 0.409 181 I N 0.581 121.232 120.570 0.136 0.000 2.163 181 I HA -0.341 3.828 4.170 -0.001 0.000 0.243 181 I C 2.420 178.641 176.117 0.173 0.000 1.085 181 I CA 1.737 63.165 61.300 0.213 0.000 1.347 181 I CB -1.352 36.763 38.000 0.193 0.000 1.044 181 I HN 0.425 nan 8.210 nan 0.000 0.408 182 D N 0.727 121.169 120.400 0.071 0.000 2.117 182 D HA -0.207 4.432 4.640 -0.001 0.000 0.197 182 D C 2.185 178.447 176.300 -0.064 0.000 0.987 182 D CA 0.998 55.010 54.000 0.020 0.000 0.829 182 D CB 0.179 40.973 40.800 -0.011 0.000 0.961 182 D HN 0.233 nan 8.370 nan 0.000 0.460 183 R N 0.256 120.640 120.500 -0.193 0.000 2.115 183 R HA -0.060 4.280 4.340 -0.001 0.000 0.230 183 R C 2.392 178.523 176.300 -0.281 0.000 1.111 183 R CA 0.418 56.259 56.100 -0.431 0.000 0.976 183 R CB -0.390 29.206 30.300 -1.174 0.000 0.870 183 R HN 0.222 nan 8.270 nan 0.000 0.445 184 V N -0.477 119.353 119.914 -0.140 0.000 2.302 184 V HA -0.181 3.939 4.120 -0.001 0.000 0.243 184 V C 1.697 177.642 176.094 -0.248 0.000 1.036 184 V CA 1.536 63.733 62.300 -0.172 0.000 1.020 184 V CB -0.459 31.196 31.823 -0.280 0.000 0.657 184 V HN 0.173 nan 8.190 nan 0.000 0.453 185 Y N -0.689 119.641 120.300 0.049 0.000 2.476 185 Y HA 0.154 4.703 4.550 -0.001 0.000 0.283 185 Y C 2.504 178.414 175.900 0.016 0.000 1.109 185 Y CA 0.509 58.638 58.100 0.047 0.000 1.246 185 Y CB 0.012 38.495 38.460 0.038 0.000 1.068 185 Y HN 0.046 nan 8.280 nan 0.000 0.552 186 R N -0.638 119.933 120.500 0.119 0.000 2.225 186 R HA 0.167 4.507 4.340 -0.001 0.000 0.194 186 R C 0.390 176.690 176.300 0.000 0.000 0.957 186 R CA 0.404 56.539 56.100 0.057 0.000 1.042 186 R CB 0.171 30.499 30.300 0.046 0.000 1.004 186 R HN 0.073 nan 8.270 nan 0.000 0.509 187 Q N 0.472 120.246 119.800 -0.044 0.000 2.180 187 Q HA 0.364 4.703 4.340 -0.001 0.000 0.241 187 Q C -2.150 173.805 176.000 -0.076 0.000 0.970 187 Q CA -2.019 53.742 55.803 -0.069 0.000 0.919 187 Q CB 0.524 29.192 28.738 -0.117 0.000 1.222 187 Q HN 0.075 nan 8.270 nan 0.000 0.482 188 P HA 0.135 nan 4.420 nan 0.000 0.274 188 P C -0.665 176.587 177.300 -0.079 0.000 1.246 188 P CA -0.287 62.723 63.100 -0.150 0.000 0.795 188 P CB 0.342 31.963 31.700 -0.132 0.000 1.006 189 F N -2.105 117.754 119.950 -0.151 0.000 2.773 189 F HA -0.154 4.373 4.527 -0.001 0.000 0.251 189 F C -1.413 174.279 175.800 -0.180 0.000 1.020 189 F CA 0.086 57.965 58.000 -0.202 0.000 0.924 189 F CB -2.356 36.505 39.000 -0.233 0.000 0.919 189 F HN 0.349 nan 8.300 nan 0.000 0.846 190 P HA -0.189 nan 4.420 nan 0.000 0.215 190 P C 1.359 178.418 177.300 -0.402 0.000 1.157 190 P CA 2.229 65.209 63.100 -0.201 0.000 0.868 190 P CB 0.011 31.579 31.700 -0.220 0.000 0.788 191 N N -0.403 117.864 118.700 -0.723 0.000 2.021 191 N HA -0.259 4.481 4.740 -0.001 0.000 0.198 191 N C 1.870 177.224 175.510 -0.260 0.000 1.041 191 N CA 0.989 53.620 53.050 -0.699 0.000 0.862 191 N CB -0.687 37.547 38.487 -0.423 0.000 1.048 191 N HN -0.084 nan 8.380 nan 0.000 0.427 192 R N 0.009 120.449 120.500 -0.100 0.000 2.097 192 R HA -0.141 4.198 4.340 -0.001 0.000 0.236 192 R C 2.118 178.416 176.300 -0.004 0.000 1.135 192 R CA 1.940 58.013 56.100 -0.044 0.000 0.934 192 R CB -1.000 29.272 30.300 -0.046 0.000 0.846 192 R HN 0.346 nan 8.270 nan 0.000 0.431 193 F N 0.876 120.754 119.950 -0.121 0.000 2.043 193 F HA -0.246 4.280 4.527 -0.001 0.000 0.297 193 F C 1.854 177.580 175.800 -0.122 0.000 1.121 193 F CA 1.719 59.657 58.000 -0.104 0.000 1.199 193 F CB -0.721 38.216 39.000 -0.104 0.000 0.968 193 F HN -0.014 nan 8.300 nan 0.000 0.478 194 L N -0.017 121.041 121.223 -0.275 0.000 2.043 194 L HA -0.292 4.047 4.340 -0.001 0.000 0.212 194 L C 2.715 179.406 176.870 -0.299 0.000 1.075 194 L CA 1.603 56.215 54.840 -0.379 0.000 0.752 194 L CB -1.017 40.890 42.059 -0.254 0.000 0.891 194 L HN 0.337 nan 8.230 nan 0.000 0.432 195 A N -0.816 121.888 122.820 -0.194 0.000 1.968 195 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 195 A C 2.419 179.955 177.584 -0.079 0.000 1.169 195 A CA 1.454 53.427 52.037 -0.106 0.000 0.638 195 A CB -0.662 18.302 19.000 -0.059 0.000 0.812 195 A HN 0.520 nan 8.150 nan 0.000 0.446 196 S N -0.197 115.439 115.700 -0.107 0.000 2.537 196 S HA -0.023 4.447 4.470 -0.001 0.000 0.240 196 S C 1.395 175.990 174.600 -0.008 0.000 0.981 196 S CA 1.273 59.455 58.200 -0.031 0.000 0.948 196 S CB -0.585 62.613 63.200 -0.002 0.000 0.759 196 S HN 0.476 nan 8.310 nan 0.000 0.531 197 L N 1.379 122.502 121.223 -0.167 0.000 2.585 197 L HA 0.204 4.543 4.340 -0.001 0.000 0.226 197 L C 2.705 179.626 176.870 0.085 0.000 1.113 197 L CA 0.538 55.267 54.840 -0.185 0.000 0.876 197 L CB -0.489 41.272 42.059 -0.497 0.000 1.072 197 L HN 0.455 nan 8.230 nan 0.000 0.468 198 S N 1.705 117.449 115.700 0.074 0.000 2.380 198 S HA -0.132 4.338 4.470 -0.001 0.000 0.229 198 S C -0.225 174.550 174.600 0.290 0.000 1.043 198 S CA 1.623 59.911 58.200 0.147 0.000 1.038 198 S CB -0.952 62.333 63.200 0.141 0.000 0.872 198 S HN 0.189 nan 8.310 nan 0.000 0.456 199 P HA -0.123 nan 4.420 nan 0.000 0.217 199 P C 1.166 178.681 177.300 0.358 0.000 1.148 199 P CA 1.132 64.407 63.100 0.292 0.000 0.834 199 P CB -0.244 31.601 31.700 0.242 0.000 0.783 200 F N -0.182 119.983 119.950 0.358 0.000 2.126 200 F HA -0.193 4.334 4.527 -0.001 0.000 0.299 200 F C 2.053 178.058 175.800 0.340 0.000 1.096 200 F CA 1.420 59.671 58.000 0.419 0.000 1.255 200 F CB -0.609 38.717 39.000 0.542 0.000 0.997 200 F HN -0.210 nan 8.300 nan 0.000 0.479 201 I N 0.008 120.839 120.570 0.434 0.000 2.208 201 I HA -0.374 3.796 4.170 -0.001 0.000 0.245 201 I C 2.676 178.940 176.117 0.246 0.000 1.097 201 I CA 1.194 62.652 61.300 0.263 0.000 1.363 201 I CB -0.921 37.136 38.000 0.094 0.000 1.051 201 I HN 0.258 nan 8.210 nan 0.000 0.413 202 A N 0.624 123.640 122.820 0.328 0.000 1.865 202 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 202 A C 2.007 179.619 177.584 0.046 0.000 1.191 202 A CA 1.622 53.807 52.037 0.248 0.000 0.623 202 A CB -0.787 18.273 19.000 0.100 0.000 0.826 202 A HN 0.557 nan 8.150 nan 0.000 0.444 203 Q N -0.670 119.102 119.800 -0.047 0.000 2.408 203 Q HA 0.034 4.374 4.340 -0.001 0.000 0.214 203 Q C -0.037 175.609 176.000 -0.589 0.000 0.957 203 Q CA 0.555 56.196 55.803 -0.270 0.000 0.965 203 Q CB -0.077 28.475 28.738 -0.310 0.000 0.991 203 Q HN 0.795 nan 8.270 nan 0.000 0.505 204 H N -1.051 117.932 119.070 -0.146 0.000 3.334 204 H HA 0.126 4.681 4.556 -0.001 0.000 0.256 204 H C 0.582 175.884 175.328 -0.044 0.000 1.162 204 H CA -0.075 55.895 56.048 -0.131 0.000 1.030 204 H CB 0.530 30.161 29.762 -0.218 0.000 2.151 204 H HN 0.197 nan 8.280 nan 0.000 0.742 205 L N 0.556 121.811 121.223 0.053 0.000 2.740 205 L HA -0.127 4.212 4.340 -0.001 0.000 0.242 205 L C 1.545 178.435 176.870 0.032 0.000 1.175 205 L CA 0.972 55.844 54.840 0.053 0.000 0.859 205 L CB -0.106 41.991 42.059 0.064 0.000 0.992 205 L HN 0.156 nan 8.230 nan 0.000 0.454 206 E N -0.520 119.694 120.200 0.025 0.000 2.076 206 E HA -0.043 4.307 4.350 -0.001 0.000 0.190 206 E C 0.811 177.432 176.600 0.034 0.000 0.979 206 E CA 0.309 56.720 56.400 0.018 0.000 0.807 206 E CB 0.154 29.857 29.700 0.004 0.000 0.761 206 E HN 0.257 nan 8.360 nan 0.000 0.454 207 E N 0.648 120.884 120.200 0.060 0.000 2.437 207 E HA -0.046 4.303 4.350 -0.001 0.000 0.263 207 E C -1.723 174.894 176.600 0.029 0.000 1.030 207 E CA -0.957 55.474 56.400 0.052 0.000 0.934 207 E CB 0.407 30.149 29.700 0.070 0.000 0.943 207 E HN -0.021 nan 8.360 nan 0.000 0.444 208 P HA -0.105 nan 4.420 nan 0.000 0.213 208 P C 0.999 178.296 177.300 -0.004 0.000 1.170 208 P CA 1.793 64.896 63.100 0.006 0.000 0.889 208 P CB 0.097 31.799 31.700 0.004 0.000 0.782 209 A N 0.413 123.229 122.820 -0.007 0.000 1.859 209 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 209 A C 2.116 179.681 177.584 -0.031 0.000 1.198 209 A CA 2.052 54.076 52.037 -0.022 0.000 0.629 209 A CB -1.867 17.118 19.000 -0.024 0.000 0.830 209 A HN 0.049 nan 8.150 nan 0.000 0.446 210 I N -0.518 120.046 120.570 -0.011 0.000 2.399 210 I HA -0.204 3.965 4.170 -0.001 0.000 0.254 210 I C 2.482 178.575 176.117 -0.039 0.000 1.146 210 I CA 1.443 62.736 61.300 -0.011 0.000 1.412 210 I CB -1.301 36.730 38.000 0.052 0.000 1.076 210 I HN 0.380 nan 8.210 nan 0.000 0.432 211 R N 0.951 121.436 120.500 -0.025 0.000 2.052 211 R HA -0.096 4.244 4.340 -0.001 0.000 0.224 211 R C 2.130 178.393 176.300 -0.062 0.000 1.149 211 R CA 1.138 57.219 56.100 -0.032 0.000 0.962 211 R CB -0.395 29.903 30.300 -0.004 0.000 0.856 211 R HN 0.401 nan 8.270 nan 0.000 0.433 212 Q N 0.820 120.591 119.800 -0.047 0.000 2.291 212 Q HA -0.130 4.209 4.340 -0.001 0.000 0.206 212 Q C 2.207 178.159 176.000 -0.081 0.000 0.976 212 Q CA 1.032 56.806 55.803 -0.049 0.000 0.875 212 Q CB -0.012 28.707 28.738 -0.031 0.000 0.927 212 Q HN 0.342 nan 8.270 nan 0.000 0.450 213 L N -0.101 121.059 121.223 -0.106 0.000 1.973 213 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 213 L C 1.020 177.754 176.870 -0.227 0.000 1.073 213 L CA 0.739 55.495 54.840 -0.140 0.000 0.746 213 L CB -0.313 41.663 42.059 -0.137 0.000 0.891 213 L HN -0.039 nan 8.230 nan 0.000 0.433 217 S N 0.473 116.128 115.700 -0.075 0.000 2.355 217 S HA 0.024 4.494 4.470 -0.001 0.000 0.222 217 S C 1.628 176.323 174.600 0.160 0.000 1.031 217 S CA 1.125 59.306 58.200 -0.032 0.000 0.993 217 S CB -0.217 62.875 63.200 -0.180 0.000 0.859 217 S HN 0.204 nan 8.310 nan 0.000 0.453 218 F N 1.915 121.899 119.950 0.056 0.000 2.075 218 F HA 0.032 4.558 4.527 -0.000 0.000 0.297 218 F C 2.206 178.161 175.800 0.259 0.000 1.113 218 F CA 0.370 58.435 58.000 0.108 0.000 1.218 218 F CB -1.173 37.878 39.000 0.084 0.000 0.984 218 F HN 0.219 nan 8.300 nan 0.000 0.472 219 I N -0.203 120.645 120.570 0.463 0.000 2.264 219 I HA -0.337 3.833 4.170 -0.001 0.000 0.248 219 I C 2.583 178.868 176.117 0.279 0.000 1.111 219 I CA 1.156 62.691 61.300 0.392 0.000 1.382 219 I CB -0.802 37.319 38.000 0.200 0.000 1.060 219 I HN 0.079 nan 8.210 nan 0.000 0.418 220 A N 1.041 123.987 122.820 0.209 0.000 1.865 220 A HA -0.294 4.025 4.320 -0.001 0.000 0.217 220 A C 2.264 179.934 177.584 0.143 0.000 1.191 220 A CA 1.755 53.876 52.037 0.141 0.000 0.623 220 A CB -1.186 17.883 19.000 0.115 0.000 0.826 220 A HN 0.499 nan 8.150 nan 0.000 0.444 221 F N -0.800 119.201 119.950 0.085 0.000 2.250 221 F HA -0.147 4.380 4.527 -0.000 0.000 0.301 221 F C 1.754 177.549 175.800 -0.008 0.000 1.077 221 F CA 1.490 59.503 58.000 0.023 0.000 1.348 221 F CB -0.199 38.800 39.000 -0.001 0.000 1.040 221 F HN 0.227 nan 8.300 nan 0.000 0.509 222 F N 0.483 120.338 119.950 -0.158 0.000 2.187 222 F HA -0.049 4.478 4.527 -0.001 0.000 0.295 222 F C 2.444 178.088 175.800 -0.261 0.000 1.091 222 F CA 1.061 58.924 58.000 -0.228 0.000 1.308 222 F CB -0.257 38.711 39.000 -0.052 0.000 1.030 222 F HN -0.233 nan 8.300 nan 0.000 0.487 223 R N -0.034 120.485 120.500 0.031 0.000 2.093 223 R HA -0.004 4.336 4.340 -0.001 0.000 0.224 223 R C 2.049 178.296 176.300 -0.087 0.000 1.101 223 R CA 0.924 57.000 56.100 -0.040 0.000 0.979 223 R CB -0.414 29.881 30.300 -0.009 0.000 0.877 223 R HN 0.248 nan 8.270 nan 0.000 0.441 224 R N 0.027 120.466 120.500 -0.101 0.000 2.200 224 R HA 0.059 4.398 4.340 -0.001 0.000 0.208 224 R C 0.959 177.154 176.300 -0.174 0.000 1.033 224 R CA 0.952 56.989 56.100 -0.106 0.000 1.000 224 R CB 0.087 30.355 30.300 -0.053 0.000 0.906 224 R HN 0.234 nan 8.270 nan 0.000 0.462 225 N N -0.809 117.705 118.700 -0.310 0.000 2.830 225 N HA 0.067 4.806 4.740 -0.001 0.000 0.232 225 N C 0.078 175.401 175.510 -0.311 0.000 1.062 225 N CA -0.113 52.716 53.050 -0.369 0.000 1.204 225 N CB -0.059 38.071 38.487 -0.595 0.000 1.589 225 N HN -0.233 nan 8.380 nan 0.000 0.604 229 Y N 0.854 121.174 120.300 0.034 0.000 2.593 229 Y HA 0.324 4.874 4.550 -0.001 0.000 0.330 229 Y C 0.678 176.613 175.900 0.058 0.000 1.223 229 Y CA -0.783 57.306 58.100 -0.020 0.000 1.350 229 Y CB 0.440 38.863 38.460 -0.062 0.000 1.499 229 Y HN -0.194 nan 8.280 nan 0.000 0.554 230 D N 0.167 120.661 120.400 0.158 0.000 2.639 230 D HA 0.053 4.692 4.640 -0.001 0.000 0.233 230 D C 0.548 176.881 176.300 0.054 0.000 1.161 230 D CA -0.266 53.762 54.000 0.047 0.000 1.003 230 D CB -0.656 40.167 40.800 0.039 0.000 1.034 230 D HN 0.507 nan 8.370 nan 0.000 0.514 231 Y N 0.589 120.947 120.300 0.097 0.000 2.256 231 Y HA -0.088 4.462 4.550 -0.000 0.000 0.288 231 Y C 1.820 177.749 175.900 0.047 0.000 1.155 231 Y CA 0.790 58.944 58.100 0.091 0.000 1.203 231 Y CB -0.265 38.247 38.460 0.086 0.000 0.980 231 Y HN -0.011 nan 8.280 nan 0.000 0.530 232 K N 0.269 120.266 120.400 -0.672 0.000 2.097 232 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 232 K C 1.959 178.413 176.600 -0.244 0.000 1.049 232 K CA 1.724 57.759 56.287 -0.420 0.000 0.933 232 K CB -0.156 32.046 32.500 -0.497 0.000 0.717 232 K HN 0.458 nan 8.250 nan 0.000 0.442 233 Q N -0.815 118.818 119.800 -0.279 0.000 2.280 233 Q HA 0.089 4.428 4.340 -0.001 0.000 0.201 233 Q C -0.971 174.642 176.000 -0.645 0.000 0.890 233 Q CA -0.025 55.518 55.803 -0.433 0.000 0.947 233 Q CB 0.508 28.932 28.738 -0.523 0.000 1.081 233 Q HN 0.169 nan 8.270 nan 0.000 0.502 234 Y N -0.412 119.855 120.300 -0.055 0.000 2.571 234 Y HA 0.406 4.956 4.550 -0.000 0.000 0.341 234 Y C -2.383 173.515 175.900 -0.003 0.000 1.076 234 Y CA -2.481 55.614 58.100 -0.008 0.000 1.029 234 Y CB 1.675 40.126 38.460 -0.015 0.000 1.308 234 Y HN 0.012 nan 8.280 nan 0.000 0.461 235 P HA 0.220 nan 4.420 nan 0.000 0.278 235 P C -1.000 176.157 177.300 -0.237 0.000 1.238 235 P CA -0.270 62.796 63.100 -0.057 0.000 0.794 235 P CB 1.916 33.581 31.700 -0.058 0.000 0.955 236 V N 4.713 124.486 119.914 -0.235 0.000 2.275 236 V HA 0.188 4.307 4.120 -0.001 0.000 0.272 236 V C 0.296 176.285 176.094 -0.175 0.000 1.028 236 V CA -0.509 61.704 62.300 -0.146 0.000 0.810 236 V CB -0.268 31.653 31.823 0.162 0.000 1.043 236 V HN 0.584 nan 8.190 nan 0.000 0.453 237 H N 3.937 123.025 119.070 0.031 0.000 2.472 237 H HA 0.566 5.121 4.556 -0.001 0.000 0.335 237 H C -0.694 174.558 175.328 -0.126 0.000 1.136 237 H CA -0.462 55.617 56.048 0.051 0.000 1.264 237 H CB 1.565 31.341 29.762 0.022 0.000 1.486 237 H HN 0.397 nan 8.280 nan 0.000 0.517 238 F N 1.321 121.356 119.950 0.142 0.000 2.594 238 F HA 0.490 5.016 4.527 -0.001 0.000 0.335 238 F C 0.274 176.086 175.800 0.020 0.000 1.058 238 F CA -0.856 57.172 58.000 0.047 0.000 0.981 238 F CB 2.022 41.024 39.000 0.004 0.000 1.289 238 F HN 0.298 nan 8.300 nan 0.000 0.490 239 I N 1.145 121.819 120.570 0.174 0.000 2.741 239 I HA 0.640 4.809 4.170 -0.001 0.000 0.288 239 I C -1.161 174.989 176.117 0.055 0.000 1.482 239 I CA -0.009 61.333 61.300 0.071 0.000 1.050 239 I CB 1.434 39.423 38.000 -0.019 0.000 1.388 239 I HN 0.690 nan 8.210 nan 0.000 0.428 240 G N 4.466 113.294 108.800 0.046 0.000 2.351 240 G HA2 0.131 4.090 3.960 -0.001 0.000 0.472 240 G HA3 0.131 4.090 3.960 -0.001 0.000 0.472 240 G C 0.281 175.228 174.900 0.078 0.000 1.570 240 G CA 0.018 45.142 45.100 0.039 0.000 0.921 240 G HN 1.302 nan 8.290 nan 0.000 0.674 241 S N 1.115 116.853 115.700 0.063 0.000 2.368 241 S HA -0.226 4.244 4.470 -0.001 0.000 0.226 241 S C 2.295 176.972 174.600 0.128 0.000 1.044 241 S CA 1.997 60.251 58.200 0.090 0.000 1.062 241 S CB -0.315 62.922 63.200 0.061 0.000 0.931 241 S HN 0.951 nan 8.310 nan 0.000 0.440 242 I N 2.523 123.190 120.570 0.161 0.000 2.454 242 I HA -0.059 4.110 4.170 -0.001 0.000 0.254 242 I C 2.617 178.937 176.117 0.339 0.000 1.156 242 I CA 0.812 62.300 61.300 0.313 0.000 1.433 242 I CB -0.799 37.373 38.000 0.288 0.000 1.082 242 I HN 0.448 nan 8.210 nan 0.000 0.432 243 A N -0.890 122.019 122.820 0.149 0.000 1.855 243 A HA -0.219 4.101 4.320 -0.001 0.000 0.213 243 A C 2.311 179.934 177.584 0.065 0.000 1.195 243 A CA 1.279 53.320 52.037 0.007 0.000 0.610 243 A CB -1.111 17.887 19.000 -0.003 0.000 0.837 243 A HN 0.431 nan 8.150 nan 0.000 0.444 244 Y N 0.076 120.367 120.300 -0.015 0.000 2.114 244 Y HA -0.281 4.269 4.550 -0.001 0.000 0.284 244 Y C 2.791 178.645 175.900 -0.076 0.000 1.143 244 Y CA 1.433 59.513 58.100 -0.034 0.000 1.135 244 Y CB -0.984 37.458 38.460 -0.030 0.000 0.980 244 Y HN 0.432 nan 8.280 nan 0.000 0.499 245 C N -0.025 119.211 119.300 -0.108 0.000 2.403 245 C HA -0.231 4.229 4.460 -0.001 0.000 0.282 245 C C 1.742 176.366 174.990 -0.610 0.000 1.297 245 C CA 1.355 60.117 59.018 -0.427 0.000 1.785 245 C CB -1.790 25.623 27.740 -0.545 0.000 1.963 245 C HN 0.610 nan 8.230 nan 0.000 0.507 246 Y N 0.103 120.421 120.300 0.030 0.000 2.696 246 Y HA 0.256 4.805 4.550 -0.001 0.000 0.260 246 Y C 1.728 177.660 175.900 0.053 0.000 1.165 246 Y CA -0.098 58.061 58.100 0.098 0.000 1.189 246 Y CB -0.681 37.959 38.460 0.300 0.000 1.180 246 Y HN 0.249 nan 8.280 nan 0.000 0.538 247 K N 1.097 121.484 120.400 -0.020 0.000 2.071 247 K HA -0.347 3.973 4.320 -0.001 0.000 0.217 247 K C 1.234 177.822 176.600 -0.020 0.000 1.054 247 K CA 2.576 58.815 56.287 -0.081 0.000 0.937 247 K CB 0.143 32.527 32.500 -0.193 0.000 0.719 247 K HN 0.294 nan 8.250 nan 0.000 0.454 248 E N 0.693 120.890 120.200 -0.005 0.000 2.012 248 E HA -0.154 4.196 4.350 -0.001 0.000 0.197 248 E C 1.994 178.644 176.600 0.083 0.000 1.007 248 E CA 1.735 58.149 56.400 0.025 0.000 0.816 248 E CB -0.274 29.434 29.700 0.014 0.000 0.762 248 E HN 0.425 nan 8.360 nan 0.000 0.451 249 I N 0.405 121.069 120.570 0.156 0.000 2.423 249 I HA -0.240 3.929 4.170 -0.001 0.000 0.254 249 I C 2.144 178.442 176.117 0.301 0.000 1.151 249 I CA 0.425 61.852 61.300 0.212 0.000 1.421 249 I CB -0.191 37.946 38.000 0.229 0.000 1.079 249 I HN 0.140 nan 8.210 nan 0.000 0.431 250 L N 0.459 121.826 121.223 0.240 0.000 2.141 250 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 250 L C 2.454 179.352 176.870 0.046 0.000 1.094 250 L CA 1.739 56.571 54.840 -0.014 0.000 0.763 250 L CB -0.653 41.092 42.059 -0.524 0.000 0.908 250 L HN 0.225 nan 8.230 nan 0.000 0.437 251 Q N -0.742 119.078 119.800 0.035 0.000 2.083 251 Q HA -0.202 4.138 4.340 -0.001 0.000 0.198 251 Q C 1.825 177.837 176.000 0.020 0.000 0.969 251 Q CA 1.552 57.368 55.803 0.022 0.000 0.838 251 Q CB -0.404 28.344 28.738 0.016 0.000 0.900 251 Q HN 0.552 nan 8.270 nan 0.000 0.436 252 D N 0.779 121.209 120.400 0.050 0.000 2.178 252 D HA -0.105 4.534 4.640 -0.001 0.000 0.201 252 D C 1.668 177.989 176.300 0.034 0.000 0.980 252 D CA 1.301 55.323 54.000 0.038 0.000 0.842 252 D CB 0.061 40.894 40.800 0.055 0.000 0.948 252 D HN 0.204 nan 8.370 nan 0.000 0.472 253 A N 0.093 122.977 122.820 0.107 0.000 2.014 253 A HA 0.185 4.504 4.320 -0.001 0.000 0.218 253 A C 2.279 179.784 177.584 -0.131 0.000 1.163 253 A CA 1.699 53.824 52.037 0.146 0.000 0.652 253 A CB -0.502 18.761 19.000 0.439 0.000 0.808 253 A HN 0.281 nan 8.150 nan 0.000 0.449 254 A N -0.545 122.123 122.820 -0.255 0.000 1.935 254 A HA 0.051 4.371 4.320 -0.001 0.000 0.214 254 A C 2.145 179.506 177.584 -0.371 0.000 1.178 254 A CA 1.499 53.117 52.037 -0.698 0.000 0.640 254 A CB -0.314 18.463 19.000 -0.372 0.000 0.825 254 A HN 0.401 nan 8.150 nan 0.000 0.447 255 R N -0.132 120.263 120.500 -0.175 0.000 2.062 255 R HA -0.153 4.187 4.340 -0.001 0.000 0.231 255 R C 2.373 178.610 176.300 -0.104 0.000 1.136 255 R CA 2.000 58.038 56.100 -0.103 0.000 0.948 255 R CB -0.532 29.739 30.300 -0.049 0.000 0.845 255 R HN 0.619 nan 8.270 nan 0.000 0.430 256 Q N -0.441 119.303 119.800 -0.093 0.000 2.291 256 Q HA -0.103 4.236 4.340 -0.001 0.000 0.206 256 Q C 0.916 176.857 176.000 -0.099 0.000 0.976 256 Q CA 1.947 57.708 55.803 -0.070 0.000 0.875 256 Q CB 0.016 28.733 28.738 -0.034 0.000 0.927 256 Q HN 0.457 nan 8.270 nan 0.000 0.450 257 T N -4.171 110.272 114.554 -0.185 0.000 3.145 257 T HA 0.355 4.704 4.350 -0.001 0.000 0.255 257 T C 0.949 175.524 174.700 -0.209 0.000 1.039 257 T CA 0.053 62.031 62.100 -0.205 0.000 0.928 257 T CB 0.202 68.895 68.868 -0.292 0.000 1.029 257 T HN 0.460 nan 8.240 nan 0.000 0.554 258 G N 1.892 110.599 108.800 -0.155 0.000 2.366 258 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.299 258 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.299 258 G C -0.155 174.702 174.900 -0.072 0.000 1.020 258 G CA 0.242 45.291 45.100 -0.085 0.000 1.026 258 G HN 0.659 nan 8.290 nan 0.000 0.512 259 I N -0.261 120.209 120.570 -0.168 0.000 2.498 259 I HA 0.327 4.496 4.170 -0.001 0.000 0.290 259 I C 0.120 176.212 176.117 -0.042 0.000 1.032 259 I CA -0.877 60.364 61.300 -0.099 0.000 1.073 259 I CB 1.569 39.380 38.000 -0.315 0.000 1.251 259 I HN 0.265 nan 8.210 nan 0.000 0.426 260 Q N 7.142 126.984 119.800 0.070 0.000 2.381 260 Q HA 0.210 4.550 4.340 -0.001 0.000 0.243 260 Q C 0.019 176.084 176.000 0.108 0.000 1.154 260 Q CA -0.062 55.783 55.803 0.070 0.000 0.899 260 Q CB 1.036 29.820 28.738 0.077 0.000 1.396 260 Q HN 0.419 nan 8.270 nan 0.000 0.485 261 I N 3.835 124.470 120.570 0.110 0.000 2.347 261 I HA 0.092 4.262 4.170 -0.001 0.000 0.294 261 I C 0.800 177.034 176.117 0.195 0.000 1.090 261 I CA 0.580 62.005 61.300 0.209 0.000 1.314 261 I CB 0.057 38.190 38.000 0.222 0.000 1.423 261 I HN 0.641 nan 8.210 nan 0.000 0.503 262 G N 8.921 117.836 108.800 0.193 0.000 2.622 262 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.156 262 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.156 262 G C 0.251 175.348 174.900 0.328 0.000 1.775 262 G CA -0.148 45.098 45.100 0.244 0.000 0.928 262 G HN 0.662 nan 8.290 nan 0.000 0.384 263 K N -0.144 120.568 120.400 0.520 0.000 2.168 263 K HA 0.543 4.863 4.320 -0.001 0.000 0.258 263 K C -0.282 176.504 176.600 0.311 0.000 1.010 263 K CA -0.037 56.438 56.287 0.313 0.000 0.929 263 K CB 1.692 34.289 32.500 0.161 0.000 0.998 263 K HN 0.431 nan 8.250 nan 0.000 0.479 264 I N 1.053 121.761 120.570 0.230 0.000 2.606 264 I HA 0.178 4.348 4.170 -0.001 0.000 0.275 264 I C -2.193 174.057 176.117 0.223 0.000 1.220 264 I CA -0.920 60.529 61.300 0.248 0.000 1.098 264 I CB 0.590 38.706 38.000 0.194 0.000 1.321 264 I HN 0.463 nan 8.210 nan 0.000 0.468 265 L N 3.774 125.089 121.223 0.153 0.000 2.401 265 L HA 0.560 4.900 4.340 -0.001 0.000 0.266 265 L C 0.992 177.835 176.870 -0.044 0.000 0.991 265 L CA -0.469 54.394 54.840 0.038 0.000 0.818 265 L CB 1.372 43.411 42.059 -0.033 0.000 1.321 265 L HN 0.678 nan 8.230 nan 0.000 0.413 266 Q N 0.715 120.362 119.800 -0.255 0.000 2.197 266 Q HA -0.113 4.227 4.340 -0.001 0.000 0.207 266 Q C 0.207 176.132 176.000 -0.126 0.000 0.984 266 Q CA 1.755 57.442 55.803 -0.195 0.000 0.869 266 Q CB 0.273 28.777 28.738 -0.391 0.000 0.906 266 Q HN 0.781 nan 8.270 nan 0.000 0.426 267 S N 0.045 115.661 115.700 -0.139 0.000 2.547 267 S HA 0.490 4.960 4.470 -0.001 0.000 0.281 267 S C -2.636 171.912 174.600 -0.086 0.000 1.118 267 S CA -1.687 56.453 58.200 -0.099 0.000 0.947 267 S CB 1.757 64.901 63.200 -0.093 0.000 1.053 267 S HN 0.128 nan 8.310 nan 0.000 0.482 271 G N 1.678 110.466 108.800 -0.020 0.000 2.807 271 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.207 271 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.207 271 G C 1.215 176.114 174.900 -0.001 0.000 1.151 271 G CA 0.742 45.830 45.100 -0.019 0.000 0.800 271 G HN 0.032 nan 8.290 nan 0.000 0.523 272 L N -0.213 121.023 121.223 0.022 0.000 2.470 272 L HA 0.378 4.718 4.340 -0.001 0.000 0.219 272 L C 2.271 179.227 176.870 0.145 0.000 1.071 272 L CA 0.509 55.391 54.840 0.070 0.000 0.850 272 L CB 0.004 42.120 42.059 0.095 0.000 1.040 272 L HN 0.026 nan 8.230 nan 0.000 0.475 273 I N -0.514 120.121 120.570 0.109 0.000 2.233 273 I HA -0.212 3.958 4.170 -0.001 0.000 0.243 273 I C 2.270 178.436 176.117 0.083 0.000 1.093 273 I CA 1.142 62.515 61.300 0.121 0.000 1.380 273 I CB -1.104 36.947 38.000 0.085 0.000 1.067 273 I HN 0.390 nan 8.210 nan 0.000 0.413 274 Q N -0.339 119.486 119.800 0.042 0.000 2.181 274 Q HA -0.262 4.077 4.340 -0.001 0.000 0.205 274 Q C 2.220 178.194 176.000 -0.044 0.000 0.980 274 Q CA 1.746 57.550 55.803 0.003 0.000 0.862 274 Q CB -0.401 28.333 28.738 -0.006 0.000 0.905 274 Q HN 0.491 nan 8.270 nan 0.000 0.429 275 Y N 0.316 120.501 120.300 -0.192 0.000 2.165 275 Y HA -0.272 4.277 4.550 -0.001 0.000 0.286 275 Y C 1.970 177.586 175.900 -0.473 0.000 1.155 275 Y CA 1.763 59.635 58.100 -0.380 0.000 1.164 275 Y CB 0.137 38.261 38.460 -0.560 0.000 0.978 275 Y HN 0.227 nan 8.280 nan 0.000 0.513 276 H N -1.793 117.264 119.070 -0.022 0.000 2.592 276 H HA 0.115 4.671 4.556 -0.000 0.000 0.265 276 H C 2.308 177.607 175.328 -0.048 0.000 0.955 276 H CA 0.931 56.906 56.048 -0.121 0.000 1.175 276 H CB -0.162 29.485 29.762 -0.191 0.000 1.433 276 H HN 0.404 nan 8.280 nan 0.000 0.537 277 S N 0.534 116.267 115.700 0.055 0.000 2.515 277 S HA -0.117 4.353 4.470 -0.001 0.000 0.231 277 S C 1.894 176.494 174.600 0.001 0.000 0.987 277 S CA 0.416 58.644 58.200 0.046 0.000 0.936 277 S CB 0.142 63.362 63.200 0.034 0.000 0.766 277 S HN 0.123 nan 8.310 nan 0.000 0.528 278 Q N 0.720 120.486 119.800 -0.057 0.000 2.197 278 Q HA 0.044 4.383 4.340 -0.001 0.000 0.207 278 Q C 0.294 176.276 176.000 -0.031 0.000 0.984 278 Q CA 1.052 56.809 55.803 -0.076 0.000 0.869 278 Q CB -0.333 28.309 28.738 -0.161 0.000 0.906 278 Q HN 0.640 nan 8.270 nan 0.000 0.426 279 L N 0.701 121.927 121.223 0.005 0.000 2.481 279 L HA 0.362 4.702 4.340 -0.001 0.000 0.255 279 L C -0.860 176.058 176.870 0.081 0.000 1.192 279 L CA -0.086 54.778 54.840 0.039 0.000 0.924 279 L CB 1.339 43.428 42.059 0.049 0.000 1.179 279 L HN -0.181 nan 8.230 nan 0.000 0.491 280 S N 0.000 115.739 115.700 0.065 0.000 2.498 280 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 280 S CA 0.000 58.247 58.200 0.078 0.000 1.107 280 S CB 0.000 63.239 63.200 0.064 0.000 0.593 280 S HN 0.000 nan 8.310 nan 0.000 0.517