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 1c29_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERYENLFAQL NDRREGAFVP FVTLGDPGIE QSLKIIDTLI DAGADALELG DATA SEQUENCE VPFSDPLADG PTIQNANLRA FAAGVTPAQC FEMLALIREK HPTIPIGLLM DATA SEQUENCE YANLVFNNGI DAFYARCEQV GVDSVLVADV PVEESAPFRQ AALRHNIAPI DATA SEQUENCE FICPPNADDD LLRQVASYGR GYTYLLSRSG VTGAENRGXX PLHHLIEKLK DATA SEQUENCE EYHAAPALQG FGISSPEQVS AAVRAGAAGA ISGSAIVKII EKNLASPKQM DATA SEQUENCE LAELRSFVSA MKAASR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.656 176.600 0.094 0.000 1.382 2 E CA 0.000 56.467 56.400 0.112 0.000 0.976 2 E CB 0.000 29.761 29.700 0.101 0.000 0.812 3 R N 0.122 120.661 120.500 0.064 0.000 2.080 3 R HA -0.053 4.286 4.340 -0.001 0.000 0.236 3 R C 1.266 177.505 176.300 -0.100 0.000 1.137 3 R CA 2.268 58.335 56.100 -0.054 0.000 0.943 3 R CB -0.366 29.845 30.300 -0.149 0.000 0.846 3 R HN 0.318 nan 8.270 nan 0.000 0.431 4 Y N 0.296 120.614 120.300 0.030 0.000 2.242 4 Y HA -0.114 4.435 4.550 -0.001 0.000 0.291 4 Y C 2.392 178.342 175.900 0.085 0.000 1.137 4 Y CA 1.303 59.400 58.100 -0.004 0.000 1.181 4 Y CB -0.136 38.437 38.460 0.189 0.000 0.989 4 Y HN 0.152 nan 8.280 nan 0.000 0.527 5 E N 0.651 121.040 120.200 0.316 0.000 2.038 5 E HA -0.246 4.104 4.350 -0.001 0.000 0.195 5 E C 1.545 178.255 176.600 0.183 0.000 1.000 5 E CA 1.766 58.325 56.400 0.266 0.000 0.803 5 E CB -0.345 29.471 29.700 0.193 0.000 0.750 5 E HN 0.672 nan 8.360 nan 0.000 0.448 6 N N 0.440 119.199 118.700 0.099 0.000 2.188 6 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 6 N C 1.990 177.511 175.510 0.018 0.000 1.018 6 N CA 0.619 53.701 53.050 0.054 0.000 0.858 6 N CB -0.126 38.375 38.487 0.023 0.000 0.989 6 N HN 0.040 nan 8.380 nan 0.000 0.426 7 L N 0.356 121.542 121.223 -0.062 0.000 2.017 7 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 7 L C 1.536 178.335 176.870 -0.118 0.000 1.073 7 L CA 1.698 56.437 54.840 -0.169 0.000 0.745 7 L CB -0.571 41.264 42.059 -0.375 0.000 0.894 7 L HN 0.011 nan 8.230 nan 0.000 0.432 8 F N 0.098 120.090 119.950 0.070 0.000 2.234 8 F HA 0.001 4.528 4.527 -0.001 0.000 0.299 8 F C 2.515 178.344 175.800 0.047 0.000 1.087 8 F CA 0.910 58.949 58.000 0.066 0.000 1.340 8 F CB -1.297 37.759 39.000 0.093 0.000 1.031 8 F HN 0.223 nan 8.300 nan 0.000 0.500 9 A N -0.792 122.159 122.820 0.219 0.000 1.929 9 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 9 A C 2.195 179.835 177.584 0.094 0.000 1.176 9 A CA 1.399 53.518 52.037 0.136 0.000 0.628 9 A CB -0.744 18.320 19.000 0.107 0.000 0.816 9 A HN 0.398 nan 8.150 nan 0.000 0.444 10 Q N -1.090 118.753 119.800 0.071 0.000 2.046 10 Q HA -0.131 4.209 4.340 -0.001 0.000 0.200 10 Q C 1.837 177.866 176.000 0.049 0.000 0.975 10 Q CA 1.241 57.069 55.803 0.042 0.000 0.836 10 Q CB -0.156 28.590 28.738 0.013 0.000 0.896 10 Q HN 0.477 nan 8.270 nan 0.000 0.428 11 L N 1.022 122.285 121.223 0.067 0.000 2.141 11 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 11 L C 1.947 178.870 176.870 0.088 0.000 1.094 11 L CA 1.577 56.465 54.840 0.079 0.000 0.763 11 L CB -0.906 41.222 42.059 0.115 0.000 0.908 11 L HN 0.272 nan 8.230 nan 0.000 0.437 12 N N -0.413 118.349 118.700 0.103 0.000 2.142 12 N HA -0.174 4.566 4.740 -0.001 0.000 0.186 12 N C 1.406 176.946 175.510 0.051 0.000 1.023 12 N CA 1.275 54.371 53.050 0.077 0.000 0.852 12 N CB 0.016 38.550 38.487 0.078 0.000 0.998 12 N HN 0.237 nan 8.380 nan 0.000 0.424 13 D N -0.305 120.124 120.400 0.048 0.000 2.218 13 D HA -0.102 4.538 4.640 -0.001 0.000 0.204 13 D C 1.539 177.855 176.300 0.028 0.000 0.976 13 D CA 0.773 54.793 54.000 0.034 0.000 0.853 13 D CB -0.110 40.710 40.800 0.032 0.000 0.939 13 D HN 0.283 nan 8.370 nan 0.000 0.481 14 R N -0.026 120.493 120.500 0.031 0.000 2.310 14 R HA 0.196 4.536 4.340 -0.001 0.000 0.202 14 R C 0.061 176.375 176.300 0.024 0.000 0.933 14 R CA -0.129 55.985 56.100 0.024 0.000 1.054 14 R CB 0.199 30.513 30.300 0.024 0.000 0.985 14 R HN -0.090 nan 8.270 nan 0.000 0.489 15 R N 0.899 121.417 120.500 0.029 0.000 3.264 15 R HA -0.203 4.137 4.340 -0.001 0.000 0.251 15 R C -1.138 175.178 176.300 0.027 0.000 0.971 15 R CA 0.843 56.959 56.100 0.026 0.000 0.658 15 R CB -1.155 29.155 30.300 0.017 0.000 1.095 15 R HN 0.328 nan 8.270 nan 0.000 0.443 16 E N -1.359 118.865 120.200 0.040 0.000 2.343 16 E HA 0.581 4.931 4.350 -0.001 0.000 0.270 16 E C 0.026 176.665 176.600 0.065 0.000 0.895 16 E CA -0.414 56.011 56.400 0.042 0.000 0.767 16 E CB 1.743 31.465 29.700 0.038 0.000 1.248 16 E HN 0.299 nan 8.360 nan 0.000 0.440 17 G N 0.332 109.169 108.800 0.061 0.000 2.488 17 G HA2 0.611 4.570 3.960 -0.001 0.000 0.318 17 G HA3 0.611 4.570 3.960 -0.001 0.000 0.318 17 G C -1.022 173.940 174.900 0.104 0.000 1.188 17 G CA -0.358 44.794 45.100 0.087 0.000 0.944 17 G HN 0.490 nan 8.290 nan 0.000 0.495 18 A N -0.239 122.662 122.820 0.136 0.000 2.306 18 A HA 0.665 4.984 4.320 -0.001 0.000 0.314 18 A C -1.344 176.319 177.584 0.131 0.000 1.164 18 A CA -0.508 51.589 52.037 0.100 0.000 0.822 18 A CB 0.906 19.956 19.000 0.084 0.000 1.130 18 A HN 0.756 nan 8.150 nan 0.000 0.496 19 F N 3.180 123.108 119.950 -0.038 0.000 2.427 19 F HA 0.574 5.100 4.527 -0.001 0.000 0.348 19 F C -0.889 174.888 175.800 -0.039 0.000 1.125 19 F CA -1.213 56.764 58.000 -0.039 0.000 0.989 19 F CB 1.737 40.707 39.000 -0.049 0.000 1.165 19 F HN 0.224 nan 8.300 nan 0.000 0.442 20 V N 8.861 128.310 119.914 -0.775 0.000 2.305 20 V HA 0.365 4.485 4.120 -0.001 0.000 0.275 20 V C -2.196 173.508 176.094 -0.649 0.000 1.020 20 V CA -1.532 60.407 62.300 -0.601 0.000 0.811 20 V CB 1.089 32.728 31.823 -0.307 0.000 1.031 20 V HN 0.602 nan 8.190 nan 0.000 0.439 21 P HA 0.353 nan 4.420 nan 0.000 0.276 21 P C -1.067 176.229 177.300 -0.008 0.000 1.244 21 P CA -0.321 62.608 63.100 -0.286 0.000 0.801 21 P CB 1.477 33.072 31.700 -0.175 0.000 1.006 22 F N 2.135 122.067 119.950 -0.031 0.000 2.565 22 F HA 0.564 5.090 4.527 -0.001 0.000 0.313 22 F C -1.163 174.650 175.800 0.022 0.000 1.091 22 F CA -0.561 57.445 58.000 0.010 0.000 0.915 22 F CB 1.751 40.782 39.000 0.052 0.000 1.208 22 F HN 0.309 nan 8.300 nan 0.000 0.453 23 V N 0.751 120.045 119.914 -1.032 0.000 3.178 23 V HA 0.636 4.755 4.120 -0.001 0.000 0.302 23 V C -0.928 174.608 176.094 -0.930 0.000 1.262 23 V CA -0.807 61.070 62.300 -0.704 0.000 1.030 23 V CB 1.312 32.958 31.823 -0.296 0.000 1.074 23 V HN 0.785 nan 8.190 nan 0.000 0.438 24 T N 3.473 117.784 114.554 -0.406 0.000 2.806 24 T HA 0.603 4.953 4.350 -0.001 0.000 0.290 24 T C 0.009 174.631 174.700 -0.130 0.000 0.966 24 T CA -0.212 61.772 62.100 -0.193 0.000 1.060 24 T CB 0.791 69.669 68.868 0.018 0.000 0.927 24 T HN 0.640 nan 8.240 nan 0.000 0.485 25 L N 2.890 124.052 121.223 -0.102 0.000 2.499 25 L HA 0.353 4.692 4.340 -0.001 0.000 0.273 25 L C 1.546 178.403 176.870 -0.022 0.000 1.195 25 L CA 0.483 55.281 54.840 -0.070 0.000 0.882 25 L CB 0.148 42.164 42.059 -0.072 0.000 1.133 25 L HN 1.050 nan 8.230 nan 0.000 0.483 26 G N 1.829 110.617 108.800 -0.020 0.000 2.176 26 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.253 26 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.253 26 G C -0.121 174.786 174.900 0.012 0.000 0.979 26 G CA 0.099 45.200 45.100 0.002 0.000 0.641 26 G HN 0.686 nan 8.290 nan 0.000 0.530 27 D N 0.494 120.894 120.400 0.001 0.000 2.329 27 D HA 0.547 5.187 4.640 -0.001 0.000 0.232 27 D C -0.673 175.626 176.300 -0.003 0.000 1.088 27 D CA -2.082 51.923 54.000 0.008 0.000 0.835 27 D CB 1.640 42.444 40.800 0.007 0.000 1.078 27 D HN 0.091 nan 8.370 nan 0.000 0.495 28 P HA 0.250 nan 4.420 nan 0.000 0.255 28 P C 0.081 177.389 177.300 0.014 0.000 1.248 28 P CA -0.068 63.039 63.100 0.012 0.000 0.807 28 P CB 0.711 32.416 31.700 0.009 0.000 1.150 29 G N -0.543 108.262 108.800 0.008 0.000 2.673 29 G HA2 0.333 4.292 3.960 -0.001 0.000 0.292 29 G HA3 0.333 4.292 3.960 -0.001 0.000 0.292 29 G C 0.346 175.247 174.900 0.002 0.000 1.450 29 G CA -0.542 44.562 45.100 0.007 0.000 0.837 29 G HN -0.256 nan 8.290 nan 0.000 0.505 30 I N 0.199 120.769 120.570 0.001 0.000 2.091 30 I HA -0.139 4.030 4.170 -0.001 0.000 0.239 30 I C 2.557 178.673 176.117 -0.002 0.000 1.061 30 I CA 1.682 62.981 61.300 -0.002 0.000 1.317 30 I CB -0.701 37.298 38.000 -0.001 0.000 1.031 30 I HN 0.661 nan 8.210 nan 0.000 0.401 31 E N 0.247 120.447 120.200 0.000 0.000 2.077 31 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 31 E C 2.222 178.823 176.600 0.002 0.000 0.989 31 E CA 1.021 57.422 56.400 0.001 0.000 0.800 31 E CB -0.118 29.583 29.700 0.002 0.000 0.746 31 E HN 0.269 nan 8.360 nan 0.000 0.452 32 Q N -0.317 119.483 119.800 0.001 0.000 2.167 32 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 32 Q C 2.244 178.243 176.000 -0.003 0.000 0.970 32 Q CA 1.166 56.969 55.803 0.001 0.000 0.855 32 Q CB -0.305 28.434 28.738 0.001 0.000 0.911 32 Q HN 0.202 nan 8.270 nan 0.000 0.438 33 S N -0.311 115.384 115.700 -0.008 0.000 2.383 33 S HA -0.016 4.453 4.470 -0.001 0.000 0.227 33 S C 1.973 176.563 174.600 -0.017 0.000 1.026 33 S CA 0.492 58.681 58.200 -0.018 0.000 0.981 33 S CB -0.030 63.155 63.200 -0.025 0.000 0.818 33 S HN 0.364 nan 8.310 nan 0.000 0.472 34 L N 0.646 121.865 121.223 -0.006 0.000 2.093 34 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 34 L C 2.708 179.587 176.870 0.015 0.000 1.085 34 L CA 1.231 56.074 54.840 0.005 0.000 0.755 34 L CB -0.315 41.750 42.059 0.010 0.000 0.904 34 L HN 0.286 nan 8.230 nan 0.000 0.435 35 K N 0.129 120.536 120.400 0.011 0.000 2.103 35 K HA -0.091 4.228 4.320 -0.001 0.000 0.204 35 K C 2.063 178.671 176.600 0.012 0.000 1.052 35 K CA 1.049 57.345 56.287 0.015 0.000 0.945 35 K CB 0.022 32.529 32.500 0.011 0.000 0.722 35 K HN 0.207 nan 8.250 nan 0.000 0.443 36 I N 0.805 121.376 120.570 0.002 0.000 2.252 36 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 36 I C 2.031 178.142 176.117 -0.010 0.000 1.102 36 I CA 1.169 62.467 61.300 -0.002 0.000 1.385 36 I CB -0.096 37.897 38.000 -0.013 0.000 1.064 36 I HN 0.133 nan 8.210 nan 0.000 0.414 37 I N 0.429 120.986 120.570 -0.022 0.000 2.315 37 I HA -0.278 3.891 4.170 -0.001 0.000 0.248 37 I C 1.872 177.959 176.117 -0.050 0.000 1.117 37 I CA 1.242 62.514 61.300 -0.047 0.000 1.404 37 I CB -0.376 37.593 38.000 -0.052 0.000 1.071 37 I HN 0.212 nan 8.210 nan 0.000 0.419 38 D N 0.176 120.579 120.400 0.005 0.000 2.183 38 D HA -0.109 4.530 4.640 -0.001 0.000 0.203 38 D C 2.206 178.516 176.300 0.017 0.000 0.969 38 D CA 1.260 55.285 54.000 0.042 0.000 0.842 38 D CB -0.173 40.691 40.800 0.108 0.000 0.957 38 D HN 0.245 nan 8.370 nan 0.000 0.484 39 T N 0.934 115.498 114.554 0.016 0.000 2.857 39 T HA -0.067 4.282 4.350 -0.001 0.000 0.266 39 T C 1.895 176.608 174.700 0.022 0.000 1.048 39 T CA 0.238 62.352 62.100 0.024 0.000 1.139 39 T CB -0.049 68.837 68.868 0.029 0.000 0.874 39 T HN -0.001 nan 8.240 nan 0.000 0.455 40 L N 0.949 122.176 121.223 0.007 0.000 2.012 40 L HA 0.022 4.361 4.340 -0.001 0.000 0.210 40 L C 2.262 179.125 176.870 -0.012 0.000 1.073 40 L CA 1.508 56.356 54.840 0.014 0.000 0.748 40 L CB -0.765 41.281 42.059 -0.021 0.000 0.891 40 L HN 0.304 nan 8.230 nan 0.000 0.431 41 I N -0.954 119.568 120.570 -0.079 0.000 2.252 41 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 41 I C 2.076 178.167 176.117 -0.043 0.000 1.102 41 I CA 1.441 62.669 61.300 -0.119 0.000 1.385 41 I CB -0.354 37.465 38.000 -0.302 0.000 1.064 41 I HN 0.258 nan 8.210 nan 0.000 0.414 42 D N 1.030 121.424 120.400 -0.009 0.000 2.219 42 D HA -0.109 4.531 4.640 -0.001 0.000 0.205 42 D C 1.956 178.270 176.300 0.022 0.000 0.970 42 D CA 1.087 55.099 54.000 0.019 0.000 0.851 42 D CB 0.153 40.973 40.800 0.033 0.000 0.943 42 D HN 0.299 nan 8.370 nan 0.000 0.488 43 A N -1.118 121.720 122.820 0.031 0.000 2.251 43 A HA 0.490 4.809 4.320 -0.001 0.000 0.209 43 A C 1.637 179.249 177.584 0.046 0.000 1.187 43 A CA 0.836 52.898 52.037 0.041 0.000 0.823 43 A CB -0.115 18.922 19.000 0.063 0.000 0.846 43 A HN 0.371 nan 8.150 nan 0.000 0.486 44 G N -2.216 106.610 108.800 0.043 0.000 2.151 44 G HA2 0.226 4.186 3.960 -0.001 0.000 0.140 44 G HA3 0.226 4.186 3.960 -0.001 0.000 0.140 44 G C 0.249 175.199 174.900 0.084 0.000 1.020 44 G CA -0.056 45.075 45.100 0.052 0.000 0.688 44 G HN 1.373 nan 8.290 nan 0.000 0.500 45 A N 0.291 123.142 122.820 0.051 0.000 2.488 45 A HA 0.548 4.867 4.320 -0.001 0.000 0.249 45 A C 1.121 178.662 177.584 -0.073 0.000 1.083 45 A CA 0.737 52.766 52.037 -0.014 0.000 0.768 45 A CB 0.340 19.280 19.000 -0.099 0.000 1.017 45 A HN 0.168 nan 8.150 nan 0.000 0.496 46 D N 0.820 121.163 120.400 -0.095 0.000 2.271 46 D HA 0.305 4.945 4.640 -0.001 0.000 0.206 46 D C 0.781 176.961 176.300 -0.198 0.000 0.967 46 D CA 1.721 55.645 54.000 -0.127 0.000 0.867 46 D CB 0.368 41.101 40.800 -0.112 0.000 0.960 46 D HN 0.736 nan 8.370 nan 0.000 0.509 47 A N -0.378 122.314 122.820 -0.214 0.000 2.557 47 A HA 0.702 5.022 4.320 -0.001 0.000 0.292 47 A C -1.772 175.702 177.584 -0.183 0.000 1.139 47 A CA -0.604 51.299 52.037 -0.223 0.000 0.665 47 A CB 0.940 19.801 19.000 -0.232 0.000 1.285 47 A HN 0.027 nan 8.150 nan 0.000 0.433 48 L N 0.004 121.155 121.223 -0.121 0.000 2.409 48 L HA 0.651 4.990 4.340 -0.001 0.000 0.262 48 L C -0.950 175.940 176.870 0.033 0.000 0.992 48 L CA -0.764 54.029 54.840 -0.078 0.000 0.817 48 L CB 2.224 44.225 42.059 -0.096 0.000 1.350 48 L HN 0.627 nan 8.230 nan 0.000 0.411 49 E N 2.707 122.955 120.200 0.080 0.000 2.185 49 E HA 0.523 4.872 4.350 -0.001 0.000 0.261 49 E C -1.613 175.056 176.600 0.115 0.000 0.879 49 E CA -0.651 55.903 56.400 0.256 0.000 0.756 49 E CB 1.988 31.963 29.700 0.457 0.000 1.152 49 E HN 0.190 nan 8.360 nan 0.000 0.416 50 L N 2.211 123.471 121.223 0.062 0.000 2.349 50 L HA 0.561 4.900 4.340 -0.001 0.000 0.278 50 L C 0.513 177.373 176.870 -0.016 0.000 0.996 50 L CA -0.705 54.054 54.840 -0.135 0.000 0.825 50 L CB 1.846 43.847 42.059 -0.097 0.000 1.243 50 L HN 0.493 nan 8.230 nan 0.000 0.412 51 G N 2.130 110.864 108.800 -0.111 0.000 2.356 51 G HA2 0.555 4.514 3.960 -0.001 0.000 0.322 51 G HA3 0.555 4.514 3.960 -0.001 0.000 0.322 51 G C -0.625 174.324 174.900 0.082 0.000 1.125 51 G CA -0.485 44.714 45.100 0.164 0.000 0.885 51 G HN 0.521 nan 8.290 nan 0.000 0.467 52 V N 1.284 121.267 119.914 0.115 0.000 2.509 52 V HA 0.609 4.728 4.120 -0.001 0.000 0.284 52 V C -2.325 173.900 176.094 0.219 0.000 1.047 52 V CA -2.364 59.996 62.300 0.100 0.000 0.952 52 V CB 1.413 33.266 31.823 0.049 0.000 0.988 52 V HN 0.510 nan 8.190 nan 0.000 0.469 53 P HA 0.152 nan 4.420 nan 0.000 0.260 53 P C -1.181 176.430 177.300 0.518 0.000 1.172 53 P CA 0.599 63.914 63.100 0.357 0.000 0.760 53 P CB -0.109 31.817 31.700 0.377 0.000 0.773 54 F N 2.342 122.431 119.950 0.231 0.000 2.551 54 F HA 0.313 4.840 4.527 -0.001 0.000 0.316 54 F C 1.380 177.119 175.800 -0.102 0.000 1.089 54 F CA -0.819 57.266 58.000 0.142 0.000 0.915 54 F CB 1.594 40.621 39.000 0.046 0.000 1.186 54 F HN 0.279 nan 8.300 nan 0.000 0.456 55 S N 0.884 116.066 115.700 -0.864 0.000 2.402 55 S HA -0.030 4.440 4.470 -0.001 0.000 0.229 55 S C 0.033 174.103 174.600 -0.883 0.000 1.021 55 S CA 1.195 58.872 58.200 -0.872 0.000 0.974 55 S CB -0.211 62.672 63.200 -0.529 0.000 0.800 55 S HN 0.641 nan 8.310 nan 0.000 0.484 56 D N 2.622 122.268 120.400 -1.257 0.000 2.613 56 D HA 0.232 4.872 4.640 -0.001 0.000 0.312 56 D C -2.901 173.139 176.300 -0.434 0.000 1.202 56 D CA -1.119 52.501 54.000 -0.634 0.000 0.825 56 D CB 1.431 41.977 40.800 -0.424 0.000 1.113 56 D HN 0.333 nan 8.370 nan 0.000 0.502 57 P HA 0.053 nan 4.420 nan 0.000 0.249 57 P C 1.277 178.428 177.300 -0.248 0.000 1.737 57 P CA -0.245 62.450 63.100 -0.675 0.000 1.128 57 P CB -0.099 31.477 31.700 -0.208 0.000 1.942 58 L N -0.413 120.705 121.223 -0.175 0.000 2.650 58 L HA 0.375 4.714 4.340 -0.001 0.000 0.235 58 L C 1.089 178.042 176.870 0.139 0.000 1.149 58 L CA 0.569 55.425 54.840 0.027 0.000 0.887 58 L CB -0.452 41.628 42.059 0.035 0.000 1.021 58 L HN 0.076 nan 8.230 nan 0.000 0.441 59 A N -1.048 121.928 122.820 0.261 0.000 2.571 59 A HA 0.318 4.638 4.320 -0.001 0.000 0.274 59 A C -0.146 177.504 177.584 0.110 0.000 1.196 59 A CA -0.377 51.780 52.037 0.200 0.000 0.957 59 A CB 0.130 19.248 19.000 0.196 0.000 1.150 59 A HN 0.373 nan 8.150 nan 0.000 0.539 60 D N -0.041 120.407 120.400 0.081 0.000 2.498 60 D HA 0.476 5.116 4.640 -0.001 0.000 0.247 60 D C 0.294 176.569 176.300 -0.043 0.000 1.070 60 D CA 0.003 53.993 54.000 -0.017 0.000 0.842 60 D CB 2.072 42.893 40.800 0.035 0.000 1.361 60 D HN 0.202 nan 8.370 nan 0.000 0.484 61 G N 1.271 110.020 108.800 -0.087 0.000 2.563 61 G HA2 0.243 4.202 3.960 -0.001 0.000 0.283 61 G HA3 0.243 4.202 3.960 -0.001 0.000 0.283 61 G C -1.642 173.228 174.900 -0.049 0.000 1.309 61 G CA -0.852 44.209 45.100 -0.065 0.000 1.022 61 G HN 0.196 nan 8.290 nan 0.000 0.501 62 P HA -0.159 nan 4.420 nan 0.000 0.218 62 P C 2.065 179.349 177.300 -0.028 0.000 1.154 62 P CA 2.258 65.338 63.100 -0.035 0.000 0.872 62 P CB 0.003 31.685 31.700 -0.030 0.000 0.790 63 T N -0.386 114.152 114.554 -0.026 0.000 2.674 63 T HA -0.125 4.224 4.350 -0.001 0.000 0.265 63 T C 1.671 176.380 174.700 0.014 0.000 1.039 63 T CA 1.241 63.335 62.100 -0.010 0.000 1.150 63 T CB -0.783 68.078 68.868 -0.011 0.000 0.864 63 T HN -0.006 nan 8.240 nan 0.000 0.427 64 I N 1.258 121.840 120.570 0.021 0.000 2.546 64 I HA -0.067 4.103 4.170 -0.001 0.000 0.255 64 I C 2.483 178.630 176.117 0.050 0.000 1.163 64 I CA 1.065 62.411 61.300 0.077 0.000 1.457 64 I CB -1.266 36.776 38.000 0.070 0.000 1.092 64 I HN 0.351 nan 8.210 nan 0.000 0.434 65 Q N 0.859 120.658 119.800 -0.002 0.000 2.050 65 Q HA -0.183 4.157 4.340 -0.001 0.000 0.202 65 Q C 1.965 177.938 176.000 -0.046 0.000 0.980 65 Q CA 1.477 57.255 55.803 -0.041 0.000 0.840 65 Q CB 0.023 28.726 28.738 -0.058 0.000 0.898 65 Q HN 0.447 nan 8.270 nan 0.000 0.424 66 N N -0.168 118.516 118.700 -0.027 0.000 2.381 66 N HA -0.090 4.649 4.740 -0.001 0.000 0.182 66 N C 1.298 176.807 175.510 -0.000 0.000 1.025 66 N CA 1.008 54.045 53.050 -0.022 0.000 0.888 66 N CB -0.090 38.387 38.487 -0.016 0.000 0.965 66 N HN 0.247 nan 8.380 nan 0.000 0.438 67 A N 0.901 123.736 122.820 0.025 0.000 1.929 67 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 67 A C 2.060 179.677 177.584 0.055 0.000 1.176 67 A CA 1.306 53.373 52.037 0.049 0.000 0.628 67 A CB -0.546 18.511 19.000 0.094 0.000 0.816 67 A HN 0.302 nan 8.150 nan 0.000 0.444 68 N N -0.312 118.411 118.700 0.039 0.000 2.216 68 N HA -0.028 4.711 4.740 -0.001 0.000 0.183 68 N C 1.667 177.160 175.510 -0.029 0.000 1.017 68 N CA 1.049 54.113 53.050 0.024 0.000 0.861 68 N CB -0.230 38.222 38.487 -0.058 0.000 0.986 68 N HN 0.516 nan 8.380 nan 0.000 0.428 69 L N 0.580 121.755 121.223 -0.080 0.000 2.056 69 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 69 L C 2.300 179.200 176.870 0.050 0.000 1.078 69 L CA 1.261 56.060 54.840 -0.069 0.000 0.749 69 L CB -0.013 41.999 42.059 -0.078 0.000 0.901 69 L HN 0.089 nan 8.230 nan 0.000 0.433 70 R N -0.443 120.084 120.500 0.045 0.000 2.075 70 R HA -0.111 4.228 4.340 -0.001 0.000 0.232 70 R C 2.334 178.686 176.300 0.087 0.000 1.126 70 R CA 1.410 57.543 56.100 0.055 0.000 0.963 70 R CB -0.370 29.950 30.300 0.033 0.000 0.858 70 R HN 0.550 nan 8.270 nan 0.000 0.435 71 A N 0.003 122.893 122.820 0.116 0.000 1.877 71 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 71 A C 1.911 179.609 177.584 0.190 0.000 1.186 71 A CA 1.188 53.307 52.037 0.137 0.000 0.620 71 A CB -0.712 18.384 19.000 0.160 0.000 0.822 71 A HN 0.293 nan 8.150 nan 0.000 0.443 72 F N 0.390 120.343 119.950 0.005 0.000 2.126 72 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 72 F C 2.742 178.541 175.800 -0.003 0.000 1.096 72 F CA 0.883 58.883 58.000 -0.001 0.000 1.255 72 F CB -0.553 38.439 39.000 -0.014 0.000 0.997 72 F HN 0.260 nan 8.300 nan 0.000 0.479 73 A N -0.691 122.243 122.820 0.191 0.000 2.070 73 A HA 0.049 4.369 4.320 -0.001 0.000 0.220 73 A C 2.197 179.811 177.584 0.049 0.000 1.159 73 A CA 1.469 53.563 52.037 0.096 0.000 0.656 73 A CB -1.053 17.990 19.000 0.073 0.000 0.800 73 A HN 0.279 nan 8.150 nan 0.000 0.453 74 A N -1.935 120.911 122.820 0.044 0.000 2.275 74 A HA 0.439 4.759 4.320 -0.001 0.000 0.212 74 A C 1.660 179.239 177.584 -0.007 0.000 1.201 74 A CA 1.056 53.104 52.037 0.018 0.000 0.843 74 A CB -0.724 18.288 19.000 0.021 0.000 0.873 74 A HN 1.822 nan 8.150 nan 0.000 0.492 75 G N -0.860 107.922 108.800 -0.031 0.000 2.147 75 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.244 75 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.244 75 G C 0.099 174.945 174.900 -0.090 0.000 1.005 75 G CA 0.093 45.144 45.100 -0.081 0.000 0.713 75 G HN 0.785 nan 8.290 nan 0.000 0.515 76 V N 2.302 122.175 119.914 -0.069 0.000 2.421 76 V HA 0.464 4.584 4.120 -0.001 0.000 0.271 76 V C 1.276 177.323 176.094 -0.078 0.000 1.031 76 V CA 0.658 62.932 62.300 -0.043 0.000 1.032 76 V CB 0.358 32.185 31.823 0.007 0.000 1.009 76 V HN 0.746 nan 8.190 nan 0.000 0.477 77 T N 3.388 117.910 114.554 -0.053 0.000 2.944 77 T HA 0.441 4.791 4.350 -0.001 0.000 0.284 77 T C -1.807 172.911 174.700 0.031 0.000 1.010 77 T CA -2.132 59.946 62.100 -0.037 0.000 1.025 77 T CB 1.925 70.776 68.868 -0.028 0.000 1.079 77 T HN 0.317 nan 8.240 nan 0.000 0.516 78 P HA -0.037 nan 4.420 nan 0.000 0.216 78 P C 1.686 179.102 177.300 0.195 0.000 1.150 78 P CA 1.494 64.680 63.100 0.143 0.000 0.837 78 P CB -0.293 31.542 31.700 0.224 0.000 0.786 79 A N -0.552 122.368 122.820 0.167 0.000 1.940 79 A HA -0.291 4.028 4.320 -0.001 0.000 0.219 79 A C 2.317 179.979 177.584 0.131 0.000 1.176 79 A CA 1.811 53.944 52.037 0.161 0.000 0.631 79 A CB -1.376 17.671 19.000 0.078 0.000 0.814 79 A HN 0.182 nan 8.150 nan 0.000 0.446 80 Q N -1.275 118.569 119.800 0.073 0.000 2.119 80 Q HA -0.148 4.192 4.340 -0.001 0.000 0.201 80 Q C 2.235 178.253 176.000 0.030 0.000 0.972 80 Q CA 1.671 57.499 55.803 0.041 0.000 0.847 80 Q CB -0.351 28.395 28.738 0.015 0.000 0.903 80 Q HN 0.761 nan 8.270 nan 0.000 0.433 81 C N -0.425 118.878 119.300 0.005 0.000 2.432 81 C HA -0.138 4.321 4.460 -0.001 0.000 0.277 81 C C 2.205 177.124 174.990 -0.118 0.000 1.249 81 C CA 0.611 59.578 59.018 -0.085 0.000 1.725 81 C CB -1.061 26.583 27.740 -0.160 0.000 2.028 81 C HN 0.511 nan 8.230 nan 0.000 0.477 82 F N 0.789 120.726 119.950 -0.021 0.000 2.269 82 F HA -0.122 4.404 4.527 -0.001 0.000 0.301 82 F C 2.450 178.227 175.800 -0.038 0.000 1.082 82 F CA 1.537 59.507 58.000 -0.050 0.000 1.360 82 F CB -0.348 38.601 39.000 -0.085 0.000 1.041 82 F HN 0.347 nan 8.300 nan 0.000 0.512 83 E N -0.224 120.059 120.200 0.138 0.000 2.107 83 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 83 E C 2.249 178.875 176.600 0.042 0.000 0.982 83 E CA 0.748 57.193 56.400 0.075 0.000 0.809 83 E CB -0.050 29.682 29.700 0.052 0.000 0.756 83 E HN 0.368 nan 8.360 nan 0.000 0.459 84 M N 0.033 119.647 119.600 0.023 0.000 2.132 84 M HA -0.159 4.320 4.480 -0.001 0.000 0.263 84 M C 1.743 178.046 176.300 0.005 0.000 1.065 84 M CA 0.846 56.148 55.300 0.004 0.000 1.122 84 M CB 0.108 32.697 32.600 -0.018 0.000 1.365 84 M HN 0.155 nan 8.290 nan 0.000 0.411 85 L N -0.122 121.099 121.223 -0.004 0.000 2.083 85 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 85 L C 2.681 179.574 176.870 0.037 0.000 1.083 85 L CA 1.977 56.819 54.840 0.002 0.000 0.752 85 L CB -1.748 40.294 42.059 -0.028 0.000 0.899 85 L HN 0.261 nan 8.230 nan 0.000 0.433 86 A N -0.900 121.952 122.820 0.054 0.000 1.902 86 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 86 A C 2.274 179.874 177.584 0.027 0.000 1.181 86 A CA 1.447 53.511 52.037 0.045 0.000 0.623 86 A CB -0.652 18.375 19.000 0.045 0.000 0.818 86 A HN 0.358 nan 8.150 nan 0.000 0.443 87 L N -0.244 120.993 121.223 0.022 0.000 2.072 87 L HA -0.085 4.255 4.340 -0.001 0.000 0.205 87 L C 2.305 179.186 176.870 0.018 0.000 1.079 87 L CA 1.711 56.558 54.840 0.011 0.000 0.752 87 L CB -0.571 41.493 42.059 0.009 0.000 0.906 87 L HN 0.441 nan 8.230 nan 0.000 0.436 88 I N -0.103 120.493 120.570 0.044 0.000 2.264 88 I HA -0.323 3.847 4.170 -0.001 0.000 0.248 88 I C 2.681 178.873 176.117 0.124 0.000 1.111 88 I CA 1.061 62.425 61.300 0.107 0.000 1.382 88 I CB -0.320 37.730 38.000 0.082 0.000 1.060 88 I HN 0.251 nan 8.210 nan 0.000 0.418 89 R N 1.156 121.695 120.500 0.064 0.000 2.092 89 R HA -0.148 4.192 4.340 -0.001 0.000 0.231 89 R C 2.093 178.401 176.300 0.014 0.000 1.119 89 R CA 1.432 57.562 56.100 0.049 0.000 0.970 89 R CB -0.277 30.045 30.300 0.037 0.000 0.864 89 R HN 0.305 nan 8.270 nan 0.000 0.440 90 E N -0.405 119.791 120.200 -0.007 0.000 2.338 90 E HA -0.149 4.200 4.350 -0.001 0.000 0.197 90 E C 1.370 177.919 176.600 -0.086 0.000 1.007 90 E CA 0.803 57.183 56.400 -0.033 0.000 0.849 90 E CB 0.189 29.873 29.700 -0.026 0.000 0.774 90 E HN 0.223 nan 8.360 nan 0.000 0.506 91 K N -0.652 119.662 120.400 -0.144 0.000 2.202 91 K HA 0.023 4.343 4.320 -0.001 0.000 0.201 91 K C 0.050 176.297 176.600 -0.589 0.000 1.051 91 K CA 0.468 56.531 56.287 -0.373 0.000 0.977 91 K CB 0.480 32.702 32.500 -0.463 0.000 0.792 91 K HN 0.088 nan 8.250 nan 0.000 0.469 92 H N 0.273 119.330 119.070 -0.021 0.000 2.860 92 H HA 0.136 4.691 4.556 -0.001 0.000 0.312 92 H C -2.122 173.187 175.328 -0.031 0.000 0.995 92 H CA -1.824 54.207 56.048 -0.028 0.000 1.311 92 H CB 1.830 31.570 29.762 -0.036 0.000 1.478 92 H HN 0.063 nan 8.280 nan 0.000 0.508 93 P HA -0.104 nan 4.420 nan 0.000 0.220 93 P C 1.309 178.614 177.300 0.008 0.000 1.152 93 P CA 1.109 64.221 63.100 0.019 0.000 0.812 93 P CB 0.411 32.113 31.700 0.003 0.000 0.792 94 T N -3.598 110.958 114.554 0.004 0.000 3.023 94 T HA 0.150 4.500 4.350 -0.001 0.000 0.249 94 T C 1.079 175.729 174.700 -0.083 0.000 1.050 94 T CA -0.309 61.770 62.100 -0.033 0.000 1.088 94 T CB -0.797 68.052 68.868 -0.031 0.000 0.946 94 T HN -0.034 nan 8.240 nan 0.000 0.480 95 I N 3.899 124.422 120.570 -0.078 0.000 2.668 95 I HA 0.200 4.369 4.170 -0.001 0.000 0.285 95 I C -2.491 173.495 176.117 -0.218 0.000 1.168 95 I CA -2.396 58.813 61.300 -0.152 0.000 1.424 95 I CB 0.942 38.853 38.000 -0.149 0.000 1.377 95 I HN 0.044 nan 8.210 nan 0.000 0.560 96 P HA 0.169 nan 4.420 nan 0.000 0.267 96 P C -0.925 176.186 177.300 -0.314 0.000 1.209 96 P CA 0.317 63.054 63.100 -0.606 0.000 0.763 96 P CB 0.352 31.250 31.700 -1.336 0.000 0.816 97 I N 3.338 123.828 120.570 -0.133 0.000 2.354 97 I HA 0.404 4.573 4.170 -0.001 0.000 0.286 97 I C 0.802 177.025 176.117 0.176 0.000 1.007 97 I CA -0.219 61.091 61.300 0.016 0.000 1.167 97 I CB 1.561 39.569 38.000 0.014 0.000 1.320 97 I HN 0.350 nan 8.210 nan 0.000 0.458 98 G N 6.542 115.491 108.800 0.249 0.000 2.388 98 G HA2 0.654 4.614 3.960 -0.001 0.000 0.330 98 G HA3 0.654 4.614 3.960 -0.001 0.000 0.330 98 G C -1.213 173.825 174.900 0.231 0.000 1.142 98 G CA -0.424 44.879 45.100 0.338 0.000 0.908 98 G HN 0.263 nan 8.290 nan 0.000 0.473 99 L N 1.859 123.203 121.223 0.202 0.000 2.309 99 L HA 0.451 4.790 4.340 -0.001 0.000 0.282 99 L C -0.146 176.822 176.870 0.164 0.000 1.036 99 L CA -0.986 53.947 54.840 0.156 0.000 0.806 99 L CB 1.810 43.946 42.059 0.129 0.000 1.220 99 L HN 0.313 nan 8.230 nan 0.000 0.429 100 L N 4.800 126.140 121.223 0.194 0.000 2.264 100 L HA 0.518 4.857 4.340 -0.001 0.000 0.289 100 L C -0.956 175.929 176.870 0.026 0.000 1.044 100 L CA -0.212 54.704 54.840 0.127 0.000 0.807 100 L CB 1.212 43.444 42.059 0.289 0.000 1.192 100 L HN 0.660 nan 8.230 nan 0.000 0.425 101 M N 4.724 124.239 119.600 -0.142 0.000 2.530 101 M HA 0.455 4.935 4.480 -0.001 0.000 0.307 101 M C -1.366 174.659 176.300 -0.458 0.000 1.161 101 M CA -0.340 54.838 55.300 -0.204 0.000 0.903 101 M CB 2.304 34.791 32.600 -0.189 0.000 1.711 101 M HN 0.339 nan 8.290 nan 0.000 0.451 102 Y N 0.464 120.557 120.300 -0.345 0.000 2.387 102 Y HA 0.584 5.133 4.550 -0.001 0.000 0.330 102 Y C 1.161 176.763 175.900 -0.495 0.000 1.133 102 Y CA 0.003 57.808 58.100 -0.492 0.000 1.152 102 Y CB 1.529 39.467 38.460 -0.870 0.000 1.215 102 Y HN 0.873 nan 8.280 nan 0.000 0.466 103 A N 1.792 124.470 122.820 -0.237 0.000 1.917 103 A HA -0.285 4.034 4.320 -0.001 0.000 0.219 103 A C 1.958 179.518 177.584 -0.041 0.000 1.182 103 A CA 2.388 54.336 52.037 -0.148 0.000 0.633 103 A CB -0.642 18.285 19.000 -0.122 0.000 0.819 103 A HN 0.888 nan 8.150 nan 0.000 0.448 104 N N -0.631 118.020 118.700 -0.082 0.000 2.223 104 N HA -0.103 4.637 4.740 -0.001 0.000 0.185 104 N C 1.329 176.887 175.510 0.080 0.000 1.016 104 N CA 1.035 54.137 53.050 0.087 0.000 0.863 104 N CB -0.308 38.295 38.487 0.193 0.000 0.983 104 N HN 0.270 nan 8.380 nan 0.000 0.429 105 L N -0.111 121.053 121.223 -0.099 0.000 2.201 105 L HA -0.014 4.325 4.340 -0.001 0.000 0.212 105 L C 2.171 178.940 176.870 -0.168 0.000 1.105 105 L CA 0.968 55.778 54.840 -0.050 0.000 0.775 105 L CB -0.809 41.205 42.059 -0.075 0.000 0.913 105 L HN 0.237 nan 8.230 nan 0.000 0.440 106 V N -2.916 116.783 119.914 -0.358 0.000 2.992 106 V HA -0.067 4.052 4.120 -0.001 0.000 0.250 106 V C 2.068 178.110 176.094 -0.087 0.000 1.090 106 V CA 0.644 62.537 62.300 -0.678 0.000 1.101 106 V CB -0.267 30.980 31.823 -0.960 0.000 0.743 106 V HN 0.297 nan 8.190 nan 0.000 0.468 107 F N 1.969 121.878 119.950 -0.069 0.000 2.416 107 F HA 0.137 4.663 4.527 -0.001 0.000 0.296 107 F C 1.929 177.736 175.800 0.011 0.000 1.099 107 F CA 1.429 59.420 58.000 -0.015 0.000 1.427 107 F CB -0.397 38.625 39.000 0.036 0.000 1.079 107 F HN 0.347 nan 8.300 nan 0.000 0.536 108 N N 1.583 120.326 118.700 0.072 0.000 2.036 108 N HA -0.333 4.406 4.740 -0.001 0.000 0.199 108 N C 1.016 176.468 175.510 -0.097 0.000 1.036 108 N CA 2.317 55.379 53.050 0.020 0.000 0.870 108 N CB -0.712 37.840 38.487 0.108 0.000 1.055 108 N HN 0.594 nan 8.380 nan 0.000 0.436 109 N N -1.232 117.440 118.700 -0.047 0.000 2.295 109 N HA 0.237 4.977 4.740 -0.001 0.000 0.221 109 N C -0.281 175.165 175.510 -0.106 0.000 1.129 109 N CA 0.099 53.114 53.050 -0.060 0.000 0.836 109 N CB 0.535 39.022 38.487 -0.000 0.000 1.040 109 N HN 0.327 nan 8.380 nan 0.000 0.494 110 G N 0.715 109.388 108.800 -0.211 0.000 3.190 110 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.686 110 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.686 110 G C 0.322 175.174 174.900 -0.080 0.000 1.033 110 G CA -0.506 44.468 45.100 -0.211 0.000 0.797 110 G HN 0.205 nan 8.290 nan 0.000 0.567 111 I N 0.962 121.487 120.570 -0.076 0.000 2.194 111 I HA -0.199 3.970 4.170 -0.001 0.000 0.246 111 I C 2.428 178.661 176.117 0.192 0.000 1.093 111 I CA 2.172 63.499 61.300 0.046 0.000 1.355 111 I CB -0.158 37.780 38.000 -0.104 0.000 1.046 111 I HN 0.759 nan 8.210 nan 0.000 0.413 112 D N 0.805 121.264 120.400 0.099 0.000 2.097 112 D HA -0.166 4.473 4.640 -0.001 0.000 0.195 112 D C 2.188 178.490 176.300 0.003 0.000 0.989 112 D CA 1.453 55.523 54.000 0.116 0.000 0.827 112 D CB 0.032 40.887 40.800 0.091 0.000 0.966 112 D HN 0.296 nan 8.370 nan 0.000 0.456 113 A N -0.733 122.075 122.820 -0.020 0.000 2.019 113 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 113 A C 2.036 179.535 177.584 -0.141 0.000 1.164 113 A CA 0.897 52.879 52.037 -0.091 0.000 0.644 113 A CB -1.010 17.946 19.000 -0.074 0.000 0.805 113 A HN 0.459 nan 8.150 nan 0.000 0.449 114 F N -0.886 118.952 119.950 -0.188 0.000 2.128 114 F HA -0.103 4.423 4.527 -0.001 0.000 0.295 114 F C 2.006 177.609 175.800 -0.329 0.000 1.100 114 F CA 1.579 59.428 58.000 -0.251 0.000 1.260 114 F CB -0.272 38.584 39.000 -0.240 0.000 1.009 114 F HN 0.282 nan 8.300 nan 0.000 0.476 115 Y N 0.081 120.375 120.300 -0.010 0.000 2.421 115 Y HA -0.056 4.494 4.550 -0.001 0.000 0.292 115 Y C 2.459 178.097 175.900 -0.435 0.000 1.136 115 Y CA 0.929 58.949 58.100 -0.134 0.000 1.255 115 Y CB -1.044 37.422 38.460 0.010 0.000 0.991 115 Y HN 0.169 nan 8.280 nan 0.000 0.552 116 A N -0.120 122.352 122.820 -0.580 0.000 1.929 116 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 116 A C 2.174 179.589 177.584 -0.282 0.000 1.176 116 A CA 1.430 53.182 52.037 -0.474 0.000 0.628 116 A CB -0.406 18.384 19.000 -0.350 0.000 0.816 116 A HN 0.278 nan 8.150 nan 0.000 0.444 117 R N -0.242 120.000 120.500 -0.431 0.000 2.075 117 R HA -0.086 4.253 4.340 -0.001 0.000 0.232 117 R C 2.016 178.070 176.300 -0.409 0.000 1.126 117 R CA 1.956 57.707 56.100 -0.581 0.000 0.963 117 R CB -1.414 28.215 30.300 -1.118 0.000 0.858 117 R HN 0.545 nan 8.270 nan 0.000 0.435 118 C N 0.156 119.273 119.300 -0.305 0.000 2.413 118 C HA -0.083 4.377 4.460 -0.001 0.000 0.276 118 C C 2.465 177.478 174.990 0.038 0.000 1.236 118 C CA 1.057 60.068 59.018 -0.011 0.000 1.735 118 C CB -0.808 26.931 27.740 -0.002 0.000 2.031 118 C HN 0.615 nan 8.230 nan 0.000 0.474 119 E N 0.209 120.427 120.200 0.030 0.000 2.038 119 E HA -0.281 4.068 4.350 -0.001 0.000 0.195 119 E C 2.232 178.855 176.600 0.039 0.000 1.000 119 E CA 1.368 57.813 56.400 0.075 0.000 0.803 119 E CB -0.235 29.539 29.700 0.124 0.000 0.750 119 E HN 0.614 nan 8.360 nan 0.000 0.448 120 Q N -0.238 119.557 119.800 -0.008 0.000 2.112 120 Q HA -0.181 4.158 4.340 -0.001 0.000 0.206 120 Q C 2.119 178.119 176.000 -0.001 0.000 0.987 120 Q CA 1.669 57.460 55.803 -0.020 0.000 0.858 120 Q CB 0.085 28.777 28.738 -0.077 0.000 0.905 120 Q HN 0.187 nan 8.270 nan 0.000 0.420 121 V N -1.564 118.358 119.914 0.013 0.000 2.951 121 V HA 0.012 4.131 4.120 -0.001 0.000 0.255 121 V C 1.223 177.354 176.094 0.062 0.000 1.088 121 V CA 1.393 63.729 62.300 0.059 0.000 1.109 121 V CB 0.466 32.383 31.823 0.155 0.000 0.724 121 V HN 0.680 nan 8.190 nan 0.000 0.471 122 G N -0.590 108.248 108.800 0.063 0.000 2.154 122 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.186 122 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.186 122 G C 0.160 175.105 174.900 0.075 0.000 1.000 122 G CA 0.027 45.164 45.100 0.061 0.000 0.664 122 G HN 0.308 nan 8.290 nan 0.000 0.513 123 V N 1.140 121.112 119.914 0.096 0.000 2.763 123 V HA 0.190 4.309 4.120 -0.001 0.000 0.306 123 V C 1.248 177.435 176.094 0.154 0.000 1.059 123 V CA 1.001 63.370 62.300 0.116 0.000 1.138 123 V CB 1.285 33.183 31.823 0.126 0.000 0.940 123 V HN 0.343 nan 8.190 nan 0.000 0.489 124 D N 1.227 121.743 120.400 0.193 0.000 2.324 124 D HA 0.097 4.737 4.640 -0.001 0.000 0.212 124 D C 0.729 177.265 176.300 0.392 0.000 0.984 124 D CA 0.920 55.092 54.000 0.286 0.000 0.885 124 D CB 0.870 41.816 40.800 0.244 0.000 0.996 124 D HN 0.694 nan 8.370 nan 0.000 0.505 125 S N -0.631 115.295 115.700 0.376 0.000 2.638 125 S HA 0.634 5.104 4.470 -0.001 0.000 0.274 125 S C -1.045 173.699 174.600 0.240 0.000 1.157 125 S CA -0.747 57.617 58.200 0.274 0.000 0.826 125 S CB 2.656 65.963 63.200 0.177 0.000 1.139 125 S HN -0.166 nan 8.310 nan 0.000 0.474 126 V N 1.548 121.573 119.914 0.184 0.000 2.655 126 V HA 0.564 4.683 4.120 -0.001 0.000 0.301 126 V C -1.513 174.596 176.094 0.025 0.000 1.082 126 V CA -0.551 61.858 62.300 0.182 0.000 0.899 126 V CB 1.481 33.517 31.823 0.356 0.000 1.014 126 V HN 0.939 nan 8.190 nan 0.000 0.429 127 L N 6.770 127.975 121.223 -0.029 0.000 2.280 127 L HA 0.697 5.037 4.340 -0.001 0.000 0.287 127 L C -0.462 176.280 176.870 -0.214 0.000 1.023 127 L CA -0.059 54.682 54.840 -0.164 0.000 0.819 127 L CB 1.671 43.659 42.059 -0.119 0.000 1.212 127 L HN 0.441 nan 8.230 nan 0.000 0.420 128 V N 7.094 126.826 119.914 -0.303 0.000 2.304 128 V HA 0.346 4.466 4.120 -0.001 0.000 0.262 128 V C 1.531 177.366 176.094 -0.431 0.000 1.061 128 V CA 0.193 62.261 62.300 -0.386 0.000 0.872 128 V CB 0.199 31.727 31.823 -0.492 0.000 1.077 128 V HN 1.026 nan 8.190 nan 0.000 0.480 129 A N 4.180 126.695 122.820 -0.508 0.000 1.997 129 A HA -0.192 4.127 4.320 -0.001 0.000 0.221 129 A C 1.492 178.872 177.584 -0.339 0.000 1.172 129 A CA 2.145 53.883 52.037 -0.498 0.000 0.645 129 A CB -0.230 18.305 19.000 -0.774 0.000 0.813 129 A HN 0.910 nan 8.150 nan 0.000 0.454 130 D N -1.370 118.845 120.400 -0.307 0.000 2.559 130 D HA 0.300 4.940 4.640 -0.001 0.000 0.234 130 D C -0.489 175.691 176.300 -0.200 0.000 1.226 130 D CA -0.254 53.651 54.000 -0.158 0.000 0.830 130 D CB -0.231 40.565 40.800 -0.007 0.000 1.028 130 D HN 0.047 nan 8.370 nan 0.000 0.492 131 V N 2.556 122.297 119.914 -0.288 0.000 2.349 131 V HA 0.358 4.477 4.120 -0.001 0.000 0.284 131 V C -1.976 174.008 176.094 -0.183 0.000 1.014 131 V CA -1.302 60.812 62.300 -0.310 0.000 0.826 131 V CB 1.909 33.337 31.823 -0.659 0.000 1.009 131 V HN 0.126 nan 8.190 nan 0.000 0.431 132 P HA 0.178 nan 4.420 nan 0.000 0.277 132 P C 1.233 178.564 177.300 0.051 0.000 1.276 132 P CA -0.147 62.943 63.100 -0.017 0.000 0.788 132 P CB 1.274 32.965 31.700 -0.014 0.000 1.114 133 V N -2.218 117.762 119.914 0.109 0.000 2.594 133 V HA -0.188 3.932 4.120 -0.001 0.000 0.253 133 V C 1.996 178.127 176.094 0.062 0.000 1.069 133 V CA 1.750 64.134 62.300 0.139 0.000 1.082 133 V CB -1.667 30.189 31.823 0.055 0.000 0.680 133 V HN 0.352 nan 8.190 nan 0.000 0.469 134 E N 0.428 120.651 120.200 0.038 0.000 2.265 134 E HA -0.131 4.218 4.350 -0.001 0.000 0.196 134 E C 1.924 178.537 176.600 0.023 0.000 0.996 134 E CA 1.321 57.734 56.400 0.022 0.000 0.832 134 E CB -0.059 29.649 29.700 0.013 0.000 0.756 134 E HN 0.727 nan 8.360 nan 0.000 0.491 135 E N -1.580 118.640 120.200 0.033 0.000 2.601 135 E HA 0.084 4.433 4.350 -0.001 0.000 0.219 135 E C 1.124 177.804 176.600 0.135 0.000 0.964 135 E CA 0.290 56.725 56.400 0.059 0.000 1.050 135 E CB 0.295 30.009 29.700 0.023 0.000 1.068 135 E HN 0.158 nan 8.360 nan 0.000 0.496 136 S N -0.507 115.265 115.700 0.119 0.000 2.453 136 S HA -0.051 4.418 4.470 -0.001 0.000 0.231 136 S C 2.187 176.924 174.600 0.228 0.000 1.005 136 S CA 0.611 58.937 58.200 0.210 0.000 0.949 136 S CB -0.151 63.248 63.200 0.333 0.000 0.774 136 S HN 0.264 nan 8.310 nan 0.000 0.510 137 A N 3.655 126.519 122.820 0.074 0.000 1.893 137 A HA -0.176 4.143 4.320 -0.001 0.000 0.222 137 A C 0.221 177.815 177.584 0.018 0.000 1.309 137 A CA 2.341 54.373 52.037 -0.008 0.000 0.681 137 A CB -2.177 16.802 19.000 -0.036 0.000 0.842 137 A HN 0.552 nan 8.150 nan 0.000 0.468 138 P HA -0.111 nan 4.420 nan 0.000 0.215 138 P C 1.126 178.324 177.300 -0.170 0.000 1.153 138 P CA 1.321 64.349 63.100 -0.120 0.000 0.853 138 P CB -0.204 31.346 31.700 -0.250 0.000 0.788 139 F N -0.743 119.202 119.950 -0.008 0.000 2.146 139 F HA -0.047 4.479 4.527 -0.001 0.000 0.298 139 F C 2.719 178.351 175.800 -0.280 0.000 1.096 139 F CA 1.118 59.086 58.000 -0.053 0.000 1.275 139 F CB -0.784 38.237 39.000 0.034 0.000 1.008 139 F HN -0.262 nan 8.300 nan 0.000 0.480 140 R N 0.378 120.913 120.500 0.060 0.000 2.080 140 R HA -0.215 4.125 4.340 -0.001 0.000 0.236 140 R C 2.258 178.511 176.300 -0.078 0.000 1.137 140 R CA 1.890 57.994 56.100 0.007 0.000 0.943 140 R CB -0.366 29.984 30.300 0.082 0.000 0.846 140 R HN 0.315 nan 8.270 nan 0.000 0.431 141 Q N -0.734 119.021 119.800 -0.075 0.000 2.050 141 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 141 Q C 2.054 178.001 176.000 -0.088 0.000 0.980 141 Q CA 1.983 57.746 55.803 -0.068 0.000 0.840 141 Q CB -0.112 28.594 28.738 -0.054 0.000 0.898 141 Q HN 0.433 nan 8.270 nan 0.000 0.424 142 A N 0.549 123.283 122.820 -0.144 0.000 1.930 142 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 142 A C 2.215 179.697 177.584 -0.170 0.000 1.175 142 A CA 1.530 53.518 52.037 -0.081 0.000 0.627 142 A CB -0.890 18.090 19.000 -0.034 0.000 0.815 142 A HN 0.430 nan 8.150 nan 0.000 0.443 143 A N -0.205 122.235 122.820 -0.634 0.000 1.851 143 A HA -0.067 4.252 4.320 -0.001 0.000 0.216 143 A C 1.981 179.545 177.584 -0.033 0.000 1.195 143 A CA 1.816 53.587 52.037 -0.445 0.000 0.622 143 A CB -0.682 18.069 19.000 -0.415 0.000 0.831 143 A HN 0.383 nan 8.150 nan 0.000 0.444 144 L N -0.391 120.807 121.223 -0.042 0.000 2.043 144 L HA -0.139 4.200 4.340 -0.001 0.000 0.212 144 L C 2.512 179.381 176.870 -0.002 0.000 1.075 144 L CA 1.985 56.831 54.840 0.009 0.000 0.752 144 L CB -1.287 40.776 42.059 0.006 0.000 0.891 144 L HN 0.423 nan 8.230 nan 0.000 0.432 145 R N -1.171 119.306 120.500 -0.038 0.000 2.159 145 R HA -0.168 4.171 4.340 -0.001 0.000 0.237 145 R C 0.897 177.001 176.300 -0.327 0.000 1.131 145 R CA 1.274 57.271 56.100 -0.173 0.000 0.982 145 R CB -0.076 30.100 30.300 -0.206 0.000 0.868 145 R HN 0.513 nan 8.270 nan 0.000 0.453 146 H N -0.461 118.634 119.070 0.043 0.000 2.486 146 H HA 0.260 4.816 4.556 -0.001 0.000 0.284 146 H C -0.461 174.917 175.328 0.084 0.000 1.103 146 H CA -0.336 55.755 56.048 0.073 0.000 1.089 146 H CB 0.379 30.210 29.762 0.116 0.000 1.603 146 H HN 0.156 nan 8.280 nan 0.000 0.557 147 N N 1.026 119.803 118.700 0.129 0.000 2.740 147 N HA -0.156 4.584 4.740 -0.001 0.000 0.248 147 N C -0.899 174.708 175.510 0.161 0.000 1.062 147 N CA 0.549 53.672 53.050 0.121 0.000 0.704 147 N CB -1.074 37.473 38.487 0.099 0.000 0.968 147 N HN 0.334 nan 8.380 nan 0.000 0.547 148 I N 0.249 120.929 120.570 0.183 0.000 2.404 148 I HA 0.412 4.581 4.170 -0.001 0.000 0.293 148 I C 0.845 177.057 176.117 0.157 0.000 0.992 148 I CA -1.263 60.169 61.300 0.219 0.000 1.149 148 I CB 1.493 39.700 38.000 0.345 0.000 1.315 148 I HN 0.111 nan 8.210 nan 0.000 0.446 149 A N 9.314 132.227 122.820 0.154 0.000 2.396 149 A HA 0.505 4.824 4.320 -0.001 0.000 0.279 149 A C -2.238 175.351 177.584 0.009 0.000 1.165 149 A CA -1.120 50.961 52.037 0.073 0.000 0.824 149 A CB -0.429 18.588 19.000 0.028 0.000 1.100 149 A HN 0.426 nan 8.150 nan 0.000 0.516 150 P HA 0.192 nan 4.420 nan 0.000 0.280 150 P C -0.538 176.531 177.300 -0.384 0.000 1.300 150 P CA -0.006 62.989 63.100 -0.175 0.000 0.785 150 P CB 0.652 32.288 31.700 -0.107 0.000 0.874 151 I N 4.967 125.259 120.570 -0.463 0.000 2.395 151 I HA 0.271 4.440 4.170 -0.001 0.000 0.289 151 I C 0.601 176.321 176.117 -0.662 0.000 1.023 151 I CA -0.334 60.657 61.300 -0.516 0.000 1.350 151 I CB -0.493 37.196 38.000 -0.519 0.000 1.409 151 I HN 0.218 nan 8.210 nan 0.000 0.507 152 F N 5.671 125.543 119.950 -0.131 0.000 2.480 152 F HA 0.511 5.037 4.527 -0.001 0.000 0.329 152 F C 0.527 176.298 175.800 -0.048 0.000 1.091 152 F CA -0.696 57.258 58.000 -0.077 0.000 0.972 152 F CB 1.578 40.563 39.000 -0.024 0.000 1.150 152 F HN 0.189 nan 8.300 nan 0.000 0.467 153 I N 2.764 123.392 120.570 0.096 0.000 2.312 153 I HA 0.150 4.320 4.170 -0.001 0.000 0.291 153 I C -0.594 175.559 176.117 0.060 0.000 1.031 153 I CA -0.389 60.934 61.300 0.038 0.000 1.293 153 I CB 0.950 38.866 38.000 -0.139 0.000 1.403 153 I HN 0.541 nan 8.210 nan 0.000 0.484 154 C N 10.417 129.765 119.300 0.080 0.000 2.225 154 C HA 0.478 4.938 4.460 -0.001 0.000 0.328 154 C C -1.820 173.177 174.990 0.012 0.000 1.187 154 C CA -1.765 57.281 59.018 0.046 0.000 1.665 154 C CB -0.110 27.662 27.740 0.053 0.000 2.253 154 C HN 0.526 nan 8.230 nan 0.000 0.497 155 P HA 0.310 nan 4.420 nan 0.000 0.278 155 P C -2.236 175.056 177.300 -0.013 0.000 1.258 155 P CA -1.149 61.928 63.100 -0.039 0.000 0.811 155 P CB 0.820 32.494 31.700 -0.043 0.000 1.063 156 P HA -0.112 nan 4.420 nan 0.000 0.223 156 P C 0.681 177.991 177.300 0.016 0.000 1.151 156 P CA 1.385 64.488 63.100 0.006 0.000 0.787 156 P CB -0.265 31.438 31.700 0.004 0.000 0.788 157 N N 0.010 118.715 118.700 0.008 0.000 2.314 157 N HA 0.133 4.872 4.740 -0.001 0.000 0.200 157 N C 0.367 175.886 175.510 0.016 0.000 1.135 157 N CA -0.401 52.656 53.050 0.012 0.000 0.835 157 N CB -0.885 37.606 38.487 0.006 0.000 0.989 157 N HN -0.026 nan 8.380 nan 0.000 0.478 158 A N 1.153 123.986 122.820 0.021 0.000 2.520 158 A HA 0.181 4.501 4.320 -0.001 0.000 0.245 158 A C 0.502 178.109 177.584 0.038 0.000 1.072 158 A CA -0.349 51.703 52.037 0.024 0.000 0.761 158 A CB 0.051 19.066 19.000 0.026 0.000 1.004 158 A HN 0.570 nan 8.150 nan 0.000 0.499 159 D N 1.512 121.928 120.400 0.027 0.000 2.466 159 D HA 0.086 4.725 4.640 -0.001 0.000 0.262 159 D C 0.250 176.573 176.300 0.038 0.000 1.177 159 D CA -0.307 53.712 54.000 0.032 0.000 1.035 159 D CB 0.593 41.402 40.800 0.014 0.000 1.105 159 D HN 0.450 nan 8.370 nan 0.000 0.551 160 D N -0.781 119.645 120.400 0.044 0.000 2.144 160 D HA -0.154 4.486 4.640 -0.001 0.000 0.199 160 D C 1.151 177.427 176.300 -0.041 0.000 0.984 160 D CA 1.126 55.154 54.000 0.047 0.000 0.834 160 D CB 0.043 40.883 40.800 0.067 0.000 0.955 160 D HN 0.270 nan 8.370 nan 0.000 0.465 161 D N -0.296 120.072 120.400 -0.053 0.000 2.144 161 D HA -0.116 4.523 4.640 -0.001 0.000 0.199 161 D C 2.029 178.263 176.300 -0.109 0.000 0.984 161 D CA 0.326 54.268 54.000 -0.097 0.000 0.834 161 D CB -0.235 40.526 40.800 -0.064 0.000 0.955 161 D HN 0.260 nan 8.370 nan 0.000 0.465 162 L N 0.060 121.245 121.223 -0.063 0.000 2.056 162 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 162 L C 2.139 178.962 176.870 -0.078 0.000 1.078 162 L CA 0.849 55.654 54.840 -0.058 0.000 0.749 162 L CB -0.074 41.973 42.059 -0.020 0.000 0.901 162 L HN 0.050 nan 8.230 nan 0.000 0.433 163 L N -0.611 120.588 121.223 -0.040 0.000 2.042 163 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 163 L C 2.714 179.531 176.870 -0.089 0.000 1.076 163 L CA 1.321 56.167 54.840 0.011 0.000 0.749 163 L CB -0.436 41.713 42.059 0.150 0.000 0.893 163 L HN 0.224 nan 8.230 nan 0.000 0.432 164 R N -0.836 119.486 120.500 -0.296 0.000 2.148 164 R HA -0.128 4.212 4.340 -0.001 0.000 0.223 164 R C 2.330 178.370 176.300 -0.433 0.000 1.088 164 R CA 0.943 56.721 56.100 -0.537 0.000 0.985 164 R CB 0.009 29.953 30.300 -0.594 0.000 0.880 164 R HN 0.407 nan 8.270 nan 0.000 0.451 165 Q N -0.496 119.079 119.800 -0.375 0.000 2.033 165 Q HA -0.075 4.265 4.340 -0.001 0.000 0.196 165 Q C 2.052 177.701 176.000 -0.586 0.000 0.970 165 Q CA 1.196 56.680 55.803 -0.533 0.000 0.828 165 Q CB 0.198 28.778 28.738 -0.264 0.000 0.895 165 Q HN 0.129 nan 8.270 nan 0.000 0.440 166 V N 0.965 120.673 119.914 -0.343 0.000 2.324 166 V HA -0.334 3.785 4.120 -0.001 0.000 0.250 166 V C 2.183 178.156 176.094 -0.201 0.000 1.060 166 V CA 2.035 64.172 62.300 -0.273 0.000 1.042 166 V CB -0.839 30.941 31.823 -0.072 0.000 0.650 166 V HN 0.463 nan 8.190 nan 0.000 0.450 167 A N -1.395 121.329 122.820 -0.160 0.000 2.015 167 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 167 A C 2.500 180.010 177.584 -0.124 0.000 1.163 167 A CA 2.034 54.028 52.037 -0.071 0.000 0.646 167 A CB -0.455 18.572 19.000 0.045 0.000 0.806 167 A HN 0.514 nan 8.150 nan 0.000 0.448 168 S N -1.994 113.523 115.700 -0.305 0.000 2.421 168 S HA 0.012 4.482 4.470 -0.001 0.000 0.224 168 S C 1.812 176.283 174.600 -0.215 0.000 1.035 168 S CA 0.725 58.735 58.200 -0.316 0.000 0.953 168 S CB -0.401 62.498 63.200 -0.502 0.000 0.810 168 S HN 0.661 nan 8.310 nan 0.000 0.497 169 Y N 1.534 121.718 120.300 -0.192 0.000 2.231 169 Y HA 0.260 4.810 4.550 -0.000 0.000 0.294 169 Y C 1.898 177.845 175.900 0.078 0.000 1.120 169 Y CA -0.257 57.740 58.100 -0.172 0.000 1.141 169 Y CB -0.719 37.410 38.460 -0.553 0.000 1.022 169 Y HN 0.353 nan 8.280 nan 0.000 0.523 170 G N 0.913 109.857 108.800 0.241 0.000 2.554 170 G HA2 0.330 4.290 3.960 -0.001 0.000 0.238 170 G HA3 0.330 4.290 3.960 -0.001 0.000 0.238 170 G C -0.668 174.353 174.900 0.202 0.000 1.259 170 G CA -0.146 45.219 45.100 0.442 0.000 0.843 170 G HN 0.166 nan 8.290 nan 0.000 0.582 171 R N -0.619 119.957 120.500 0.127 0.000 2.855 171 R HA 0.625 4.965 4.340 -0.001 0.000 0.266 171 R C 1.076 177.354 176.300 -0.037 0.000 1.034 171 R CA 0.674 56.813 56.100 0.065 0.000 0.944 171 R CB 1.581 31.930 30.300 0.081 0.000 1.219 171 R HN 1.240 nan 8.270 nan 0.000 0.474 172 G N 0.306 109.103 108.800 -0.005 0.000 5.266 172 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.262 172 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.262 172 G C -0.780 174.157 174.900 0.061 0.000 1.359 172 G CA 1.223 46.232 45.100 -0.152 0.000 0.955 172 G HN 0.994 nan 8.290 nan 0.000 0.754 173 Y N -1.511 118.709 120.300 -0.135 0.000 2.604 173 Y HA 0.692 5.241 4.550 -0.001 0.000 0.331 173 Y C -0.505 175.396 175.900 0.002 0.000 1.158 173 Y CA -0.561 57.522 58.100 -0.029 0.000 1.056 173 Y CB 0.667 39.178 38.460 0.086 0.000 1.330 173 Y HN 0.308 nan 8.280 nan 0.000 0.457 174 T N 3.176 117.809 114.554 0.132 0.000 2.744 174 T HA 0.171 4.520 4.350 -0.001 0.000 0.291 174 T C -1.360 173.474 174.700 0.224 0.000 0.957 174 T CA -0.187 61.971 62.100 0.096 0.000 1.002 174 T CB 0.039 68.948 68.868 0.069 0.000 0.919 174 T HN 0.561 nan 8.240 nan 0.000 0.468 175 Y N 4.581 124.926 120.300 0.075 0.000 2.585 175 Y HA 0.400 4.949 4.550 -0.001 0.000 0.354 175 Y C -0.380 175.551 175.900 0.052 0.000 1.024 175 Y CA -1.415 56.779 58.100 0.157 0.000 1.321 175 Y CB 0.093 38.603 38.460 0.084 0.000 1.151 175 Y HN 0.441 nan 8.280 nan 0.000 0.525 176 L N 7.284 128.565 121.223 0.097 0.000 2.261 176 L HA 0.358 4.697 4.340 -0.001 0.000 0.289 176 L C -1.282 175.621 176.870 0.056 0.000 1.059 176 L CA -0.471 54.407 54.840 0.064 0.000 0.816 176 L CB 0.166 42.223 42.059 -0.003 0.000 1.191 176 L HN 0.492 nan 8.230 nan 0.000 0.431 177 L N 3.927 125.170 121.223 0.033 0.000 2.416 177 L HA 0.245 4.584 4.340 -0.001 0.000 0.272 177 L C 1.304 178.147 176.870 -0.044 0.000 1.161 177 L CA 0.753 55.533 54.840 -0.099 0.000 0.845 177 L CB 1.352 43.241 42.059 -0.284 0.000 1.119 177 L HN 0.855 nan 8.230 nan 0.000 0.464 178 S N 2.774 118.478 115.700 0.006 0.000 2.540 178 S HA 0.374 4.844 4.470 -0.001 0.000 0.218 178 S C 0.645 175.279 174.600 0.058 0.000 0.977 178 S CA -0.401 57.824 58.200 0.042 0.000 0.918 178 S CB 0.301 63.547 63.200 0.077 0.000 0.806 178 S HN 0.614 nan 8.310 nan 0.000 0.496 179 R N -0.618 119.908 120.500 0.043 0.000 2.728 179 R HA 0.501 4.840 4.340 -0.001 0.000 0.274 179 R C -1.378 174.949 176.300 0.045 0.000 1.030 179 R CA -0.331 55.817 56.100 0.079 0.000 0.876 179 R CB 1.577 31.986 30.300 0.182 0.000 1.259 179 R HN 0.168 nan 8.270 nan 0.000 0.468 180 S N -0.885 114.858 115.700 0.071 0.000 2.730 180 S HA 0.822 5.292 4.470 -0.001 0.000 0.284 180 S C -0.260 174.421 174.600 0.135 0.000 1.153 180 S CA 0.615 58.853 58.200 0.063 0.000 0.995 180 S CB 1.398 64.625 63.200 0.045 0.000 1.058 180 S HN 0.922 nan 8.310 nan 0.000 0.552 181 G N -0.362 108.515 108.800 0.130 0.000 2.660 181 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.215 181 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.215 181 G C -0.296 174.755 174.900 0.253 0.000 1.345 181 G CA -0.383 44.806 45.100 0.149 0.000 0.877 181 G HN 1.611 nan 8.290 nan 0.000 0.549 182 V N -2.737 117.267 119.914 0.150 0.000 3.406 182 V HA 0.934 5.053 4.120 -0.001 0.000 0.305 182 V C 1.294 177.221 176.094 -0.278 0.000 1.136 182 V CA 0.398 62.738 62.300 0.066 0.000 1.011 182 V CB 1.070 32.894 31.823 0.002 0.000 1.221 182 V HN 2.327 nan 8.190 nan 0.000 0.454 183 T N -1.066 113.117 114.554 -0.617 0.000 2.930 183 T HA 0.594 4.943 4.350 -0.001 0.000 0.306 183 T C 0.223 174.706 174.700 -0.360 0.000 1.045 183 T CA 0.383 61.985 62.100 -0.831 0.000 1.134 183 T CB 0.234 68.685 68.868 -0.694 0.000 0.961 183 T HN 2.320 nan 8.240 nan 0.000 0.545 184 G N 0.345 108.978 108.800 -0.278 0.000 2.318 184 G HA2 0.556 4.516 3.960 -0.001 0.000 0.306 184 G HA3 0.556 4.516 3.960 -0.001 0.000 0.306 184 G C 0.161 175.024 174.900 -0.061 0.000 1.696 184 G CA -0.267 44.758 45.100 -0.123 0.000 0.905 184 G HN 1.002 nan 8.290 nan 0.000 0.700 185 A N 0.989 123.792 122.820 -0.028 0.000 2.235 185 A HA 0.294 4.613 4.320 -0.001 0.000 0.208 185 A C 1.801 179.393 177.584 0.014 0.000 1.172 185 A CA 1.716 53.759 52.037 0.010 0.000 0.786 185 A CB -0.076 18.932 19.000 0.012 0.000 0.804 185 A HN 0.629 nan 8.150 nan 0.000 0.479 186 E N 1.078 121.277 120.200 -0.001 0.000 2.072 186 E HA -0.037 4.312 4.350 -0.001 0.000 0.191 186 E C 0.165 176.776 176.600 0.017 0.000 0.985 186 E CA 0.874 57.277 56.400 0.004 0.000 0.801 186 E CB 0.017 29.714 29.700 -0.005 0.000 0.750 186 E HN 0.578 nan 8.360 nan 0.000 0.452 187 N N 1.115 119.829 118.700 0.024 0.000 2.446 187 N HA 0.194 4.934 4.740 -0.001 0.000 0.265 187 N C -0.747 174.797 175.510 0.058 0.000 0.975 187 N CA -0.267 52.807 53.050 0.039 0.000 0.928 187 N CB 1.564 40.077 38.487 0.043 0.000 1.160 187 N HN -0.036 nan 8.380 nan 0.000 0.495 188 R N 0.661 121.195 120.500 0.056 0.000 2.490 188 R HA 0.268 4.608 4.340 -0.001 0.000 0.280 188 R C 0.883 177.226 176.300 0.071 0.000 1.077 188 R CA -0.290 55.849 56.100 0.066 0.000 1.065 188 R CB 0.721 31.053 30.300 0.054 0.000 1.003 188 R HN 0.568 nan 8.270 nan 0.000 0.470 193 L N 0.780 121.965 121.223 -0.063 0.000 2.700 193 L HA 0.167 4.507 4.340 -0.001 0.000 0.234 193 L C 1.623 178.438 176.870 -0.092 0.000 1.156 193 L CA 0.408 55.205 54.840 -0.071 0.000 0.946 193 L CB -1.076 40.926 42.059 -0.094 0.000 1.216 193 L HN 0.450 nan 8.230 nan 0.000 0.493 194 H N -1.841 117.248 119.070 0.032 0.000 2.353 194 H HA -0.232 4.323 4.556 -0.001 0.000 0.298 194 H C 2.186 177.529 175.328 0.025 0.000 1.103 194 H CA 2.251 58.312 56.048 0.021 0.000 1.293 194 H CB -0.113 29.664 29.762 0.026 0.000 1.372 194 H HN 0.391 nan 8.280 nan 0.000 0.501 195 H N 0.378 119.503 119.070 0.093 0.000 2.293 195 H HA -0.064 4.491 4.556 -0.001 0.000 0.300 195 H C 2.068 177.394 175.328 -0.002 0.000 1.082 195 H CA 1.543 57.611 56.048 0.034 0.000 1.308 195 H CB -0.301 29.478 29.762 0.029 0.000 1.375 195 H HN 0.215 nan 8.280 nan 0.000 0.495 196 L N -0.251 120.967 121.223 -0.007 0.000 2.046 196 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 196 L C 2.527 179.330 176.870 -0.112 0.000 1.077 196 L CA 1.360 56.163 54.840 -0.062 0.000 0.747 196 L CB -0.469 41.593 42.059 0.006 0.000 0.896 196 L HN 0.345 nan 8.230 nan 0.000 0.432 197 I N -0.271 120.245 120.570 -0.091 0.000 2.208 197 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 197 I C 2.632 178.666 176.117 -0.138 0.000 1.097 197 I CA 1.235 62.473 61.300 -0.102 0.000 1.363 197 I CB -0.235 37.709 38.000 -0.094 0.000 1.051 197 I HN 0.261 nan 8.210 nan 0.000 0.413 198 E N 1.139 121.245 120.200 -0.156 0.000 2.072 198 E HA -0.205 4.145 4.350 -0.001 0.000 0.191 198 E C 1.997 178.415 176.600 -0.303 0.000 0.985 198 E CA 1.338 57.621 56.400 -0.195 0.000 0.801 198 E CB 0.015 29.619 29.700 -0.160 0.000 0.750 198 E HN 0.068 nan 8.360 nan 0.000 0.452 199 K N -0.051 120.116 120.400 -0.387 0.000 2.057 199 K HA 0.032 4.352 4.320 -0.001 0.000 0.206 199 K C 2.056 178.361 176.600 -0.493 0.000 1.050 199 K CA 0.866 56.848 56.287 -0.509 0.000 0.935 199 K CB -0.430 31.811 32.500 -0.432 0.000 0.715 199 K HN 0.153 nan 8.250 nan 0.000 0.439 200 L N 0.250 121.335 121.223 -0.229 0.000 2.079 200 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 200 L C 2.293 179.070 176.870 -0.155 0.000 1.081 200 L CA 1.368 56.148 54.840 -0.101 0.000 0.752 200 L CB -0.278 41.746 42.059 -0.059 0.000 0.896 200 L HN 0.159 nan 8.230 nan 0.000 0.433 201 K N -0.163 120.105 120.400 -0.220 0.000 2.057 201 K HA -0.212 4.108 4.320 -0.001 0.000 0.206 201 K C 2.087 178.488 176.600 -0.332 0.000 1.050 201 K CA 1.223 57.366 56.287 -0.240 0.000 0.935 201 K CB 0.017 32.390 32.500 -0.213 0.000 0.715 201 K HN 0.234 nan 8.250 nan 0.000 0.439 202 E N -0.511 119.454 120.200 -0.391 0.000 2.153 202 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 202 E C 0.736 177.195 176.600 -0.235 0.000 0.988 202 E CA 1.023 57.175 56.400 -0.414 0.000 0.811 202 E CB 0.154 29.488 29.700 -0.610 0.000 0.746 202 E HN 0.339 nan 8.360 nan 0.000 0.466 203 Y N -0.434 119.849 120.300 -0.030 0.000 2.461 203 Y HA 0.137 4.686 4.550 -0.000 0.000 0.277 203 Y C 0.040 176.033 175.900 0.154 0.000 1.182 203 Y CA 0.170 58.305 58.100 0.059 0.000 1.276 203 Y CB -0.364 38.081 38.460 -0.026 0.000 1.087 203 Y HN 0.114 nan 8.280 nan 0.000 0.519 204 H N -1.650 117.441 119.070 0.036 0.000 2.791 204 H HA -0.147 4.409 4.556 -0.001 0.000 0.302 204 H C 0.967 176.300 175.328 0.007 0.000 1.198 204 H CA 0.151 56.203 56.048 0.008 0.000 1.145 204 H CB -1.200 28.570 29.762 0.013 0.000 1.385 204 H HN 0.405 nan 8.280 nan 0.000 0.409 205 A N 0.495 123.359 122.820 0.073 0.000 2.325 205 A HA 0.642 4.962 4.320 -0.001 0.000 0.260 205 A C 0.994 178.584 177.584 0.010 0.000 1.133 205 A CA 0.251 52.313 52.037 0.042 0.000 0.801 205 A CB 0.343 19.359 19.000 0.027 0.000 1.092 205 A HN 0.597 nan 8.150 nan 0.000 0.504 206 A N 0.048 122.874 122.820 0.011 0.000 2.351 206 A HA 0.582 4.901 4.320 -0.001 0.000 0.257 206 A C -2.395 175.136 177.584 -0.088 0.000 1.087 206 A CA -1.406 50.625 52.037 -0.011 0.000 0.798 206 A CB -0.657 18.359 19.000 0.026 0.000 1.033 206 A HN 0.565 nan 8.150 nan 0.000 0.488 207 P HA 0.148 nan 4.420 nan 0.000 0.261 207 P C -0.220 176.942 177.300 -0.230 0.000 1.183 207 P CA 0.708 63.549 63.100 -0.431 0.000 0.761 207 P CB 0.409 31.392 31.700 -1.195 0.000 0.785 208 A N 4.064 126.798 122.820 -0.144 0.000 2.462 208 A HA 0.331 4.651 4.320 -0.001 0.000 0.243 208 A C -0.439 177.122 177.584 -0.037 0.000 1.076 208 A CA 0.261 52.272 52.037 -0.044 0.000 0.773 208 A CB -0.364 18.604 19.000 -0.055 0.000 1.010 208 A HN 0.480 nan 8.150 nan 0.000 0.493 209 L N 1.931 123.155 121.223 0.002 0.000 2.372 209 L HA 0.302 4.641 4.340 -0.001 0.000 0.273 209 L C 0.185 176.933 176.870 -0.203 0.000 0.989 209 L CA 0.138 54.913 54.840 -0.109 0.000 0.841 209 L CB 1.689 43.584 42.059 -0.274 0.000 1.225 209 L HN 0.877 nan 8.230 nan 0.000 0.414 210 Q N 1.694 121.411 119.800 -0.139 0.000 2.297 210 Q HA 0.561 4.901 4.340 -0.001 0.000 0.267 210 Q C -0.216 175.700 176.000 -0.140 0.000 1.006 210 Q CA 0.037 55.771 55.803 -0.115 0.000 0.896 210 Q CB 0.930 29.644 28.738 -0.040 0.000 1.186 210 Q HN 0.830 nan 8.270 nan 0.000 0.392 211 G N 2.586 111.329 108.800 -0.094 0.000 2.612 211 G HA2 0.684 4.643 3.960 -0.001 0.000 0.298 211 G HA3 0.684 4.643 3.960 -0.001 0.000 0.298 211 G C -1.433 173.784 174.900 0.527 0.000 1.336 211 G CA -0.523 44.666 45.100 0.148 0.000 0.953 211 G HN 0.753 nan 8.290 nan 0.000 0.482 212 F N -0.321 119.717 119.950 0.146 0.000 2.162 212 F HA 0.058 4.585 4.527 -0.001 0.000 0.528 212 F C 1.254 177.102 175.800 0.081 0.000 1.298 212 F CA 0.703 58.768 58.000 0.108 0.000 1.692 212 F CB -0.504 38.560 39.000 0.108 0.000 2.719 212 F HN 1.906 nan 8.300 nan 0.000 0.721 213 G N 2.251 111.146 108.800 0.158 0.000 2.234 213 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.260 213 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.260 213 G C 0.065 175.039 174.900 0.124 0.000 0.987 213 G CA -0.057 45.115 45.100 0.120 0.000 0.625 213 G HN 0.723 nan 8.290 nan 0.000 0.532 214 I N 2.877 123.539 120.570 0.152 0.000 2.576 214 I HA 0.237 4.407 4.170 -0.001 0.000 0.288 214 I C 1.447 177.689 176.117 0.208 0.000 1.126 214 I CA 1.441 62.839 61.300 0.163 0.000 1.362 214 I CB 0.016 38.124 38.000 0.180 0.000 1.419 214 I HN 0.389 nan 8.210 nan 0.000 0.533 215 S N 2.594 118.410 115.700 0.193 0.000 2.649 215 S HA 0.153 4.623 4.470 -0.001 0.000 0.246 215 S C 0.502 175.294 174.600 0.320 0.000 1.057 215 S CA -0.363 58.005 58.200 0.279 0.000 1.051 215 S CB 0.415 63.714 63.200 0.165 0.000 1.018 215 S HN 0.590 nan 8.310 nan 0.000 0.569 216 S N 1.460 117.248 115.700 0.147 0.000 2.536 216 S HA 0.600 5.069 4.470 -0.001 0.000 0.298 216 S C -2.394 172.166 174.600 -0.067 0.000 1.083 216 S CA -1.448 56.784 58.200 0.054 0.000 0.995 216 S CB 1.968 65.200 63.200 0.054 0.000 1.058 216 S HN -0.055 nan 8.310 nan 0.000 0.488 217 P HA -0.188 nan 4.420 nan 0.000 0.218 217 P C 1.145 178.379 177.300 -0.110 0.000 1.146 217 P CA 1.225 64.201 63.100 -0.206 0.000 0.813 217 P CB 0.181 31.752 31.700 -0.214 0.000 0.778 218 E N 0.004 120.167 120.200 -0.062 0.000 2.110 218 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 218 E C 2.278 178.868 176.600 -0.016 0.000 0.988 218 E CA 0.967 57.349 56.400 -0.030 0.000 0.804 218 E CB -0.132 29.562 29.700 -0.010 0.000 0.745 218 E HN 0.271 nan 8.360 nan 0.000 0.458 219 Q N -0.158 119.637 119.800 -0.008 0.000 2.079 219 Q HA -0.128 4.212 4.340 -0.001 0.000 0.200 219 Q C 2.321 178.325 176.000 0.007 0.000 0.974 219 Q CA 1.443 57.254 55.803 0.013 0.000 0.840 219 Q CB 0.040 28.802 28.738 0.040 0.000 0.898 219 Q HN 0.258 nan 8.270 nan 0.000 0.430 220 V N 0.166 120.072 119.914 -0.014 0.000 2.515 220 V HA -0.202 3.918 4.120 -0.001 0.000 0.250 220 V C 2.029 178.116 176.094 -0.011 0.000 1.058 220 V CA 2.190 64.487 62.300 -0.004 0.000 1.064 220 V CB -0.388 31.422 31.823 -0.022 0.000 0.675 220 V HN 0.524 nan 8.190 nan 0.000 0.461 221 S N 0.954 116.638 115.700 -0.027 0.000 2.383 221 S HA 0.015 4.484 4.470 -0.001 0.000 0.227 221 S C 2.150 176.748 174.600 -0.004 0.000 1.026 221 S CA 1.260 59.449 58.200 -0.018 0.000 0.981 221 S CB -0.700 62.484 63.200 -0.026 0.000 0.818 221 S HN 0.970 nan 8.310 nan 0.000 0.472 222 A N 2.064 124.884 122.820 -0.000 0.000 1.929 222 A HA 0.416 4.735 4.320 -0.001 0.000 0.216 222 A C 2.516 180.096 177.584 -0.006 0.000 1.176 222 A CA 1.460 53.502 52.037 0.009 0.000 0.628 222 A CB -1.407 17.602 19.000 0.015 0.000 0.816 222 A HN 0.802 nan 8.150 nan 0.000 0.444 223 A N -0.285 122.528 122.820 -0.011 0.000 1.883 223 A HA -0.053 4.267 4.320 -0.001 0.000 0.217 223 A C 2.212 179.778 177.584 -0.029 0.000 1.186 223 A CA 1.952 53.972 52.037 -0.029 0.000 0.624 223 A CB -1.024 17.971 19.000 -0.008 0.000 0.822 223 A HN 0.431 nan 8.150 nan 0.000 0.444 224 V N -0.220 119.690 119.914 -0.007 0.000 2.343 224 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 224 V C 2.603 178.698 176.094 0.001 0.000 1.051 224 V CA 2.260 64.560 62.300 0.000 0.000 1.036 224 V CB -0.842 30.988 31.823 0.011 0.000 0.654 224 V HN 0.617 nan 8.190 nan 0.000 0.451 225 R N 0.204 120.709 120.500 0.009 0.000 2.120 225 R HA -0.087 4.253 4.340 -0.001 0.000 0.234 225 R C 2.111 178.443 176.300 0.053 0.000 1.123 225 R CA 1.358 57.476 56.100 0.029 0.000 0.975 225 R CB -0.339 29.984 30.300 0.038 0.000 0.866 225 R HN 0.516 nan 8.270 nan 0.000 0.446 226 A N -0.943 121.886 122.820 0.015 0.000 2.206 226 A HA 0.177 4.497 4.320 -0.001 0.000 0.211 226 A C 1.393 178.957 177.584 -0.032 0.000 1.158 226 A CA 0.985 52.998 52.037 -0.039 0.000 0.761 226 A CB -0.016 18.754 19.000 -0.383 0.000 0.801 226 A HN 0.546 nan 8.150 nan 0.000 0.473 227 G N -2.515 106.270 108.800 -0.026 0.000 2.192 227 G HA2 0.173 4.133 3.960 -0.001 0.000 0.193 227 G HA3 0.173 4.133 3.960 -0.001 0.000 0.193 227 G C 0.401 175.264 174.900 -0.060 0.000 0.999 227 G CA 0.077 45.156 45.100 -0.034 0.000 0.659 227 G HN 1.457 nan 8.290 nan 0.000 0.503 228 A N 0.425 123.205 122.820 -0.067 0.000 2.407 228 A HA 0.802 5.122 4.320 -0.001 0.000 0.248 228 A C 1.619 179.175 177.584 -0.048 0.000 1.082 228 A CA 1.026 53.023 52.037 -0.067 0.000 0.785 228 A CB 0.775 19.737 19.000 -0.064 0.000 1.020 228 A HN 1.693 nan 8.150 nan 0.000 0.489 229 A N 1.331 124.110 122.820 -0.069 0.000 2.167 229 A HA 0.482 4.801 4.320 -0.001 0.000 0.214 229 A C 1.164 178.804 177.584 0.093 0.000 1.151 229 A CA 1.497 53.513 52.037 -0.035 0.000 0.735 229 A CB -0.566 18.283 19.000 -0.252 0.000 0.802 229 A HN 2.318 nan 8.150 nan 0.000 0.467 230 G N -3.060 105.773 108.800 0.056 0.000 2.317 230 G HA2 0.614 4.573 3.960 -0.001 0.000 0.293 230 G HA3 0.614 4.573 3.960 -0.001 0.000 0.293 230 G C -1.325 173.591 174.900 0.027 0.000 1.287 230 G CA 0.009 45.156 45.100 0.078 0.000 0.850 230 G HN 1.233 nan 8.290 nan 0.000 0.515 231 A N -0.761 122.090 122.820 0.052 0.000 2.515 231 A HA 0.841 5.160 4.320 -0.001 0.000 0.298 231 A C -0.976 176.621 177.584 0.022 0.000 1.059 231 A CA -0.573 51.488 52.037 0.041 0.000 0.698 231 A CB 1.274 20.339 19.000 0.108 0.000 1.289 231 A HN 0.930 nan 8.150 nan 0.000 0.404 232 I N 1.222 121.771 120.570 -0.035 0.000 2.412 232 I HA 0.543 4.712 4.170 -0.001 0.000 0.296 232 I C 0.312 176.496 176.117 0.112 0.000 0.987 232 I CA -0.396 60.879 61.300 -0.041 0.000 1.180 232 I CB 2.069 40.017 38.000 -0.088 0.000 1.340 232 I HN 0.527 nan 8.210 nan 0.000 0.455 233 S N 3.346 119.139 115.700 0.154 0.000 2.647 233 S HA 0.694 5.163 4.470 -0.001 0.000 0.300 233 S C 0.218 174.973 174.600 0.259 0.000 1.129 233 S CA -0.289 58.080 58.200 0.280 0.000 1.029 233 S CB 1.447 64.968 63.200 0.535 0.000 1.007 233 S HN 0.848 nan 8.310 nan 0.000 0.484 234 G N 2.222 111.147 108.800 0.208 0.000 2.834 234 G HA2 0.088 4.047 3.960 -0.001 0.000 0.204 234 G HA3 0.088 4.047 3.960 -0.001 0.000 0.204 234 G C 1.254 176.267 174.900 0.189 0.000 1.176 234 G CA 0.376 45.636 45.100 0.266 0.000 0.818 234 G HN 0.648 nan 8.290 nan 0.000 0.638 235 S N 1.567 117.314 115.700 0.077 0.000 2.383 235 S HA -0.056 4.413 4.470 -0.001 0.000 0.229 235 S C 2.672 177.270 174.600 -0.004 0.000 1.030 235 S CA 1.402 59.620 58.200 0.029 0.000 1.002 235 S CB -0.306 62.880 63.200 -0.024 0.000 0.829 235 S HN 0.574 nan 8.310 nan 0.000 0.467 236 A N 1.575 124.393 122.820 -0.004 0.000 1.933 236 A HA -0.038 4.282 4.320 -0.001 0.000 0.218 236 A C 2.006 179.412 177.584 -0.297 0.000 1.175 236 A CA 1.003 52.947 52.037 -0.156 0.000 0.628 236 A CB -0.488 18.467 19.000 -0.074 0.000 0.814 236 A HN 0.398 nan 8.150 nan 0.000 0.444 237 I N -0.132 120.389 120.570 -0.082 0.000 2.163 237 I HA -0.154 4.016 4.170 -0.001 0.000 0.240 237 I C 2.474 178.571 176.117 -0.034 0.000 1.081 237 I CA 1.231 62.515 61.300 -0.027 0.000 1.353 237 I CB -1.259 36.829 38.000 0.147 0.000 1.054 237 I HN 0.145 nan 8.210 nan 0.000 0.407 238 V N 0.861 120.788 119.914 0.021 0.000 2.594 238 V HA -0.246 3.873 4.120 -0.001 0.000 0.253 238 V C 2.486 178.569 176.094 -0.018 0.000 1.069 238 V CA 1.468 63.779 62.300 0.020 0.000 1.082 238 V CB -0.827 31.041 31.823 0.075 0.000 0.680 238 V HN 0.383 nan 8.190 nan 0.000 0.469 239 K N -0.077 120.293 120.400 -0.050 0.000 2.147 239 K HA -0.080 4.239 4.320 -0.001 0.000 0.205 239 K C 1.986 178.542 176.600 -0.075 0.000 1.049 239 K CA 1.304 57.553 56.287 -0.064 0.000 0.936 239 K CB -0.172 32.275 32.500 -0.087 0.000 0.722 239 K HN 0.440 nan 8.250 nan 0.000 0.446 240 I N 0.588 121.095 120.570 -0.104 0.000 2.315 240 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 240 I C 2.003 178.094 176.117 -0.043 0.000 1.117 240 I CA 1.062 62.310 61.300 -0.087 0.000 1.404 240 I CB -0.212 37.722 38.000 -0.109 0.000 1.071 240 I HN 0.150 nan 8.210 nan 0.000 0.419 241 I N 0.536 121.087 120.570 -0.031 0.000 2.226 241 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 241 I C 2.613 178.722 176.117 -0.014 0.000 1.100 241 I CA 1.410 62.701 61.300 -0.016 0.000 1.374 241 I CB -0.392 37.602 38.000 -0.010 0.000 1.057 241 I HN 0.268 nan 8.210 nan 0.000 0.413 242 E N 1.233 121.423 120.200 -0.017 0.000 2.077 242 E HA -0.279 4.070 4.350 -0.001 0.000 0.193 242 E C 2.177 178.768 176.600 -0.015 0.000 0.989 242 E CA 1.302 57.694 56.400 -0.014 0.000 0.800 242 E CB 0.066 29.756 29.700 -0.016 0.000 0.746 242 E HN 0.291 nan 8.360 nan 0.000 0.452 243 K N 0.065 120.452 120.400 -0.022 0.000 2.147 243 K HA -0.124 4.195 4.320 -0.001 0.000 0.205 243 K C 0.351 176.943 176.600 -0.014 0.000 1.049 243 K CA 1.438 57.713 56.287 -0.021 0.000 0.936 243 K CB 0.063 32.545 32.500 -0.030 0.000 0.722 243 K HN 0.052 nan 8.250 nan 0.000 0.446 244 N N -0.050 118.642 118.700 -0.012 0.000 2.480 244 N HA 0.150 4.889 4.740 -0.001 0.000 0.281 244 N C 0.197 175.705 175.510 -0.003 0.000 1.381 244 N CA -0.149 52.897 53.050 -0.006 0.000 0.903 244 N CB 0.636 39.120 38.487 -0.005 0.000 1.274 244 N HN -0.010 nan 8.380 nan 0.000 0.505 245 L N -0.194 121.026 121.223 -0.004 0.000 2.191 245 L HA -0.063 4.277 4.340 -0.001 0.000 0.212 245 L C 2.060 178.930 176.870 0.000 0.000 1.103 245 L CA 1.041 55.881 54.840 -0.001 0.000 0.769 245 L CB -0.170 41.889 42.059 -0.001 0.000 0.908 245 L HN 0.359 nan 8.230 nan 0.000 0.438 246 A N -1.964 120.855 122.820 -0.000 0.000 2.238 246 A HA 0.086 4.405 4.320 -0.001 0.000 0.210 246 A C 1.216 178.800 177.584 0.001 0.000 1.179 246 A CA 0.341 52.379 52.037 0.001 0.000 0.827 246 A CB 0.151 19.151 19.000 0.000 0.000 0.856 246 A HN 0.192 nan 8.150 nan 0.000 0.488 247 S N -0.325 115.376 115.700 0.001 0.000 2.312 247 S HA 0.450 4.920 4.470 -0.001 0.000 0.173 247 S C -2.374 172.228 174.600 0.003 0.000 1.488 247 S CA -1.012 57.190 58.200 0.002 0.000 1.239 247 S CB 0.821 64.022 63.200 0.003 0.000 1.215 247 S HN 0.038 nan 8.310 nan 0.000 0.438 248 P HA -0.091 nan 4.420 nan 0.000 0.215 248 P C 1.267 178.571 177.300 0.007 0.000 1.153 248 P CA 0.995 64.098 63.100 0.005 0.000 0.853 248 P CB 0.250 31.953 31.700 0.005 0.000 0.788 249 K N -0.549 119.856 120.400 0.007 0.000 2.057 249 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 249 K C 2.340 178.947 176.600 0.011 0.000 1.050 249 K CA 1.238 57.531 56.287 0.009 0.000 0.935 249 K CB -0.243 32.262 32.500 0.008 0.000 0.715 249 K HN 0.077 nan 8.250 nan 0.000 0.439 250 Q N 0.103 119.908 119.800 0.009 0.000 2.172 250 Q HA -0.139 4.201 4.340 -0.001 0.000 0.200 250 Q C 2.079 178.086 176.000 0.011 0.000 0.964 250 Q CA 1.148 56.957 55.803 0.010 0.000 0.855 250 Q CB 0.062 28.805 28.738 0.007 0.000 0.918 250 Q HN 0.367 nan 8.270 nan 0.000 0.444 251 M N 0.227 119.832 119.600 0.009 0.000 2.065 251 M HA -0.245 4.235 4.480 -0.001 0.000 0.259 251 M C 1.930 178.240 176.300 0.017 0.000 1.069 251 M CA 1.552 56.857 55.300 0.008 0.000 1.110 251 M CB -0.099 32.503 32.600 0.005 0.000 1.328 251 M HN 0.265 nan 8.290 nan 0.000 0.405 252 L N -0.255 120.979 121.223 0.018 0.000 2.017 252 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 252 L C 2.744 179.633 176.870 0.032 0.000 1.073 252 L CA 1.315 56.169 54.840 0.025 0.000 0.745 252 L CB -1.139 40.932 42.059 0.020 0.000 0.894 252 L HN 0.394 nan 8.230 nan 0.000 0.432 253 A N -0.310 122.526 122.820 0.027 0.000 1.908 253 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 253 A C 2.249 179.857 177.584 0.040 0.000 1.181 253 A CA 1.939 53.994 52.037 0.030 0.000 0.627 253 A CB -0.473 18.541 19.000 0.022 0.000 0.818 253 A HN 0.455 nan 8.150 nan 0.000 0.445 254 E N -1.071 119.152 120.200 0.039 0.000 2.152 254 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 254 E C 1.804 178.454 176.600 0.084 0.000 0.983 254 E CA 0.442 56.872 56.400 0.050 0.000 0.818 254 E CB -0.069 29.646 29.700 0.026 0.000 0.758 254 E HN 0.385 nan 8.360 nan 0.000 0.467 255 L N 1.144 122.411 121.223 0.074 0.000 2.017 255 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 255 L C 2.367 179.324 176.870 0.145 0.000 1.073 255 L CA 1.681 56.587 54.840 0.109 0.000 0.745 255 L CB -0.770 41.333 42.059 0.073 0.000 0.894 255 L HN 0.059 nan 8.230 nan 0.000 0.432 256 R N -1.274 119.285 120.500 0.097 0.000 2.083 256 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 256 R C 2.557 178.906 176.300 0.081 0.000 1.137 256 R CA 1.738 57.887 56.100 0.081 0.000 0.951 256 R CB -0.340 29.991 30.300 0.052 0.000 0.851 256 R HN 0.379 nan 8.270 nan 0.000 0.434 257 S N -0.333 115.418 115.700 0.085 0.000 2.359 257 S HA -0.208 4.261 4.470 -0.001 0.000 0.224 257 S C 1.720 176.373 174.600 0.089 0.000 1.035 257 S CA 1.521 59.765 58.200 0.073 0.000 1.018 257 S CB -0.433 62.812 63.200 0.076 0.000 0.876 257 S HN 0.472 nan 8.310 nan 0.000 0.448 258 F N 1.811 121.757 119.950 -0.006 0.000 2.146 258 F HA 0.026 4.553 4.527 -0.001 0.000 0.298 258 F C 2.118 177.884 175.800 -0.057 0.000 1.096 258 F CA 1.421 59.407 58.000 -0.023 0.000 1.275 258 F CB -0.502 38.504 39.000 0.010 0.000 1.008 258 F HN 0.074 nan 8.300 nan 0.000 0.480 259 V N -0.885 119.084 119.914 0.090 0.000 2.427 259 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 259 V C 2.600 178.618 176.094 -0.127 0.000 1.051 259 V CA 1.937 64.262 62.300 0.042 0.000 1.048 259 V CB -0.938 31.044 31.823 0.265 0.000 0.666 259 V HN 0.460 nan 8.190 nan 0.000 0.456 260 S N -0.171 115.486 115.700 -0.072 0.000 2.368 260 S HA -0.131 4.339 4.470 -0.001 0.000 0.224 260 S C 2.128 176.626 174.600 -0.170 0.000 1.029 260 S CA 1.460 59.610 58.200 -0.084 0.000 0.988 260 S CB -0.277 62.902 63.200 -0.035 0.000 0.838 260 S HN 0.607 nan 8.310 nan 0.000 0.462 261 A N 0.474 123.161 122.820 -0.221 0.000 1.969 261 A HA 0.033 4.353 4.320 -0.001 0.000 0.218 261 A C 2.079 179.419 177.584 -0.407 0.000 1.169 261 A CA 1.558 53.438 52.037 -0.261 0.000 0.635 261 A CB -0.527 18.336 19.000 -0.229 0.000 0.810 261 A HN 0.560 nan 8.150 nan 0.000 0.445 262 M N -0.875 118.327 119.600 -0.663 0.000 2.193 262 M HA 0.033 4.512 4.480 -0.001 0.000 0.265 262 M C 1.949 177.799 176.300 -0.751 0.000 1.071 262 M CA 1.666 56.393 55.300 -0.955 0.000 1.140 262 M CB -0.191 31.359 32.600 -1.750 0.000 1.369 262 M HN 0.252 nan 8.290 nan 0.000 0.423 263 K N 0.262 120.343 120.400 -0.532 0.000 2.057 263 K HA 0.020 4.340 4.320 -0.001 0.000 0.207 263 K C 1.764 178.283 176.600 -0.135 0.000 1.049 263 K CA 1.807 57.984 56.287 -0.184 0.000 0.931 263 K CB -0.725 31.760 32.500 -0.025 0.000 0.714 263 K HN 0.309 nan 8.250 nan 0.000 0.440 264 A N 0.417 123.144 122.820 -0.155 0.000 1.978 264 A HA -0.076 4.243 4.320 -0.001 0.000 0.220 264 A C 2.259 179.781 177.584 -0.104 0.000 1.170 264 A CA 1.975 53.948 52.037 -0.107 0.000 0.636 264 A CB -0.918 18.020 19.000 -0.105 0.000 0.810 264 A HN 0.398 nan 8.150 nan 0.000 0.448 265 A N -0.007 122.722 122.820 -0.152 0.000 2.172 265 A HA 0.062 4.381 4.320 -0.001 0.000 0.216 265 A C 2.229 179.767 177.584 -0.077 0.000 1.154 265 A CA 1.793 53.757 52.037 -0.123 0.000 0.701 265 A CB -0.587 18.312 19.000 -0.169 0.000 0.789 265 A HN 0.955 nan 8.150 nan 0.000 0.465 266 S N -1.646 114.017 115.700 -0.061 0.000 2.503 266 S HA 0.260 4.730 4.470 -0.001 0.000 0.215 266 S C 0.992 175.590 174.600 -0.002 0.000 1.003 266 S CA -0.310 57.883 58.200 -0.012 0.000 0.910 266 S CB 0.051 63.268 63.200 0.027 0.000 0.790 266 S HN 0.457 nan 8.310 nan 0.000 0.514 267 R N 0.000 120.491 120.500 -0.015 0.000 2.786 267 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 267 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 267 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535