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 2frd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPRISR AQSMDILASQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VDDXXXXXXX XXXXXXXXXX XEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPALT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.451 32.600 -0.248 0.000 1.302 2 K N 4.367 124.842 120.400 0.126 0.000 2.159 2 K HA 0.706 5.028 4.320 0.003 0.000 0.266 2 K C -1.215 175.450 176.600 0.108 0.000 0.975 2 K CA -0.691 55.663 56.287 0.113 0.000 0.865 2 K CB 2.563 35.090 32.500 0.046 0.000 1.087 2 K HN 0.693 nan 8.250 nan 0.000 0.446 3 I N 1.970 122.532 120.570 -0.012 0.000 2.439 3 I HA 0.370 4.542 4.170 0.003 0.000 0.285 3 I C -1.113 174.883 176.117 -0.203 0.000 1.021 3 I CA -0.396 60.762 61.300 -0.237 0.000 1.091 3 I CB 1.162 38.751 38.000 -0.685 0.000 1.242 3 I HN 0.748 nan 8.210 nan 0.000 0.439 4 A N 7.939 130.680 122.820 -0.131 0.000 2.294 4 A HA 0.869 5.191 4.320 0.003 0.000 0.330 4 A C -0.730 176.830 177.584 -0.040 0.000 1.133 4 A CA -0.547 51.450 52.037 -0.067 0.000 0.836 4 A CB 0.940 19.929 19.000 -0.019 0.000 1.190 4 A HN 0.686 nan 8.150 nan 0.000 0.492 5 I N 2.543 123.111 120.570 -0.002 0.000 2.563 5 I HA 0.284 4.456 4.170 0.003 0.000 0.281 5 I C -2.547 173.595 176.117 0.042 0.000 1.110 5 I CA -1.533 59.799 61.300 0.053 0.000 1.073 5 I CB 2.220 40.263 38.000 0.071 0.000 1.215 5 I HN 0.498 nan 8.210 nan 0.000 0.460 6 P HA 0.209 nan 4.420 nan 0.000 0.293 6 P C -0.809 176.503 177.300 0.020 0.000 1.304 6 P CA -0.592 62.524 63.100 0.027 0.000 0.767 6 P CB 1.188 32.905 31.700 0.027 0.000 1.247 7 K N 0.755 121.160 120.400 0.009 0.000 2.185 7 K HA 0.105 4.426 4.320 0.003 0.000 0.271 7 K C -0.085 176.511 176.600 -0.006 0.000 1.013 7 K CA -0.174 56.112 56.287 -0.001 0.000 0.943 7 K CB 0.364 32.863 32.500 -0.002 0.000 0.998 7 K HN 0.335 nan 8.250 nan 0.000 0.468 8 E N 4.391 124.579 120.200 -0.020 0.000 2.003 8 E HA 0.049 4.401 4.350 0.003 0.000 0.279 8 E C 0.649 177.237 176.600 -0.019 0.000 1.132 8 E CA -0.076 56.307 56.400 -0.028 0.000 0.888 8 E CB 0.571 30.238 29.700 -0.054 0.000 1.056 8 E HN 0.380 nan 8.360 nan 0.000 0.399 9 R N 1.793 122.287 120.500 -0.011 0.000 2.276 9 R HA 0.037 4.378 4.340 0.003 0.000 0.203 9 R C 0.644 176.939 176.300 -0.007 0.000 1.017 9 R CA 0.174 56.270 56.100 -0.007 0.000 1.010 9 R CB 0.136 30.435 30.300 -0.002 0.000 0.900 9 R HN 0.249 nan 8.270 nan 0.000 0.469 10 R N 1.792 122.286 120.500 -0.010 0.000 2.643 10 R HA 0.107 4.449 4.340 0.003 0.000 0.270 10 R C -2.171 174.123 176.300 -0.010 0.000 1.061 10 R CA -1.452 54.644 56.100 -0.008 0.000 1.107 10 R CB 0.002 30.298 30.300 -0.007 0.000 0.999 10 R HN -0.077 nan 8.270 nan 0.000 0.460 11 P HA 0.082 nan 4.420 nan 0.000 0.275 11 P C -0.225 177.071 177.300 -0.007 0.000 1.227 11 P CA 0.034 63.131 63.100 -0.005 0.000 0.781 11 P CB 0.866 32.566 31.700 -0.000 0.000 0.906 12 G N 1.133 109.927 108.800 -0.010 0.000 2.333 12 G HA2 -0.187 3.775 3.960 0.003 0.000 0.296 12 G HA3 -0.187 3.775 3.960 0.003 0.000 0.296 12 G C -0.229 174.657 174.900 -0.024 0.000 1.059 12 G CA 0.002 45.094 45.100 -0.014 0.000 1.050 12 G HN 0.661 nan 8.290 nan 0.000 0.508 13 E N 0.088 120.269 120.200 -0.031 0.000 2.642 13 E HA 0.420 4.772 4.350 0.003 0.000 0.284 13 E C 0.282 176.851 176.600 -0.050 0.000 1.039 13 E CA -0.658 55.714 56.400 -0.046 0.000 0.777 13 E CB 0.469 30.142 29.700 -0.046 0.000 1.473 13 E HN 0.073 nan 8.360 nan 0.000 0.388 14 D N 2.630 122.998 120.400 -0.054 0.000 2.339 14 D HA 0.084 4.726 4.640 0.003 0.000 0.217 14 D C 0.186 176.450 176.300 -0.060 0.000 1.050 14 D CA 0.107 54.078 54.000 -0.049 0.000 0.856 14 D CB 0.339 41.113 40.800 -0.044 0.000 0.922 14 D HN 0.284 nan 8.370 nan 0.000 0.518 15 R N 0.280 120.727 120.500 -0.087 0.000 2.577 15 R HA 0.502 4.844 4.340 0.003 0.000 0.269 15 R C -0.363 175.867 176.300 -0.116 0.000 1.084 15 R CA -0.357 55.673 56.100 -0.115 0.000 1.163 15 R CB 1.811 31.997 30.300 -0.190 0.000 1.100 15 R HN -0.145 nan 8.270 nan 0.000 0.547 16 V N 0.058 119.909 119.914 -0.106 0.000 3.049 16 V HA 0.498 4.620 4.120 0.003 0.000 0.309 16 V C -0.947 175.121 176.094 -0.043 0.000 1.148 16 V CA -0.508 61.754 62.300 -0.064 0.000 0.990 16 V CB 2.152 33.969 31.823 -0.011 0.000 1.039 16 V HN 0.879 nan 8.190 nan 0.000 0.430 17 A N 5.553 128.388 122.820 0.024 0.000 3.105 17 A HA 0.699 5.021 4.320 0.003 0.000 0.272 17 A C -0.337 177.417 177.584 0.283 0.000 1.466 17 A CA 0.128 52.261 52.037 0.160 0.000 1.101 17 A CB -0.837 18.295 19.000 0.220 0.000 1.065 17 A HN 0.937 nan 8.150 nan 0.000 0.643 18 I N -0.755 119.933 120.570 0.197 0.000 2.842 18 I HA 0.476 4.647 4.170 0.003 0.000 0.296 18 I C -0.696 175.498 176.117 0.128 0.000 1.538 18 I CA 0.095 61.520 61.300 0.208 0.000 0.994 18 I CB 2.228 40.324 38.000 0.161 0.000 1.372 18 I HN 0.217 nan 8.210 nan 0.000 0.478 19 S N 4.889 120.662 115.700 0.122 0.000 2.564 19 S HA 0.708 5.179 4.470 0.003 0.000 0.274 19 S C -2.641 171.999 174.600 0.066 0.000 1.124 19 S CA -1.226 57.020 58.200 0.077 0.000 0.869 19 S CB 2.107 65.347 63.200 0.068 0.000 1.105 19 S HN 0.395 nan 8.310 nan 0.000 0.472 20 P HA -0.182 nan 4.420 nan 0.000 0.216 20 P C 1.372 178.696 177.300 0.039 0.000 1.154 20 P CA 1.463 64.584 63.100 0.035 0.000 0.865 20 P CB 0.095 31.810 31.700 0.025 0.000 0.789 21 E N -0.459 119.766 120.200 0.042 0.000 2.077 21 E HA -0.138 4.214 4.350 0.003 0.000 0.193 21 E C 1.790 178.425 176.600 0.058 0.000 0.989 21 E CA 1.226 57.651 56.400 0.042 0.000 0.800 21 E CB -0.242 29.480 29.700 0.037 0.000 0.746 21 E HN 0.001 nan 8.360 nan 0.000 0.452 22 V N 0.516 120.479 119.914 0.082 0.000 2.548 22 V HA -0.192 3.930 4.120 0.003 0.000 0.249 22 V C 2.428 178.576 176.094 0.091 0.000 1.055 22 V CA 0.963 63.336 62.300 0.122 0.000 1.065 22 V CB -0.077 31.867 31.823 0.202 0.000 0.681 22 V HN 0.158 nan 8.190 nan 0.000 0.462 23 V N 0.268 120.218 119.914 0.061 0.000 2.287 23 V HA -0.299 3.823 4.120 0.003 0.000 0.248 23 V C 2.587 178.696 176.094 0.025 0.000 1.053 23 V CA 2.310 64.623 62.300 0.022 0.000 1.027 23 V CB -0.672 31.162 31.823 0.018 0.000 0.646 23 V HN 0.517 nan 8.190 nan 0.000 0.447 24 K N -0.038 120.383 120.400 0.034 0.000 2.147 24 K HA -0.189 4.133 4.320 0.003 0.000 0.205 24 K C 2.169 178.795 176.600 0.043 0.000 1.049 24 K CA 1.296 57.603 56.287 0.033 0.000 0.936 24 K CB -0.105 32.413 32.500 0.029 0.000 0.722 24 K HN 0.322 nan 8.250 nan 0.000 0.446 25 K N 0.786 121.218 120.400 0.054 0.000 2.103 25 K HA -0.048 4.274 4.320 0.003 0.000 0.204 25 K C 2.305 178.958 176.600 0.087 0.000 1.052 25 K CA 0.713 57.041 56.287 0.068 0.000 0.945 25 K CB -0.225 32.322 32.500 0.079 0.000 0.722 25 K HN 0.202 nan 8.250 nan 0.000 0.443 26 L N 0.545 121.811 121.223 0.072 0.000 2.056 26 L HA -0.151 4.191 4.340 0.003 0.000 0.207 26 L C 2.436 179.409 176.870 0.172 0.000 1.078 26 L CA 0.667 55.561 54.840 0.090 0.000 0.749 26 L CB -0.509 41.477 42.059 -0.121 0.000 0.901 26 L HN -0.131 nan 8.230 nan 0.000 0.433 27 V N 0.285 120.252 119.914 0.088 0.000 2.287 27 V HA -0.263 3.859 4.120 0.003 0.000 0.248 27 V C 2.635 178.764 176.094 0.059 0.000 1.053 27 V CA 2.158 64.501 62.300 0.071 0.000 1.027 27 V CB -1.349 30.496 31.823 0.038 0.000 0.646 27 V HN 0.590 nan 8.190 nan 0.000 0.447 28 G N -0.589 108.244 108.800 0.054 0.000 2.442 28 G HA2 -0.238 3.724 3.960 0.003 0.000 0.219 28 G HA3 -0.238 3.724 3.960 0.003 0.000 0.219 28 G C 1.571 176.495 174.900 0.041 0.000 1.141 28 G CA 0.876 45.999 45.100 0.039 0.000 0.763 28 G HN 0.483 nan 8.290 nan 0.000 0.554 29 L N -0.052 121.225 121.223 0.089 0.000 2.362 29 L HA 0.167 4.509 4.340 0.003 0.000 0.219 29 L C 2.113 178.958 176.870 -0.041 0.000 1.134 29 L CA 0.792 55.685 54.840 0.089 0.000 0.807 29 L CB 0.037 42.247 42.059 0.251 0.000 0.927 29 L HN 0.463 nan 8.230 nan 0.000 0.447 30 G N -1.564 107.208 108.800 -0.046 0.000 2.159 30 G HA2 -0.220 3.742 3.960 0.003 0.000 0.170 30 G HA3 -0.220 3.742 3.960 0.003 0.000 0.170 30 G C 0.033 174.775 174.900 -0.264 0.000 1.007 30 G CA -0.662 44.336 45.100 -0.170 0.000 0.672 30 G HN 0.098 nan 8.290 nan 0.000 0.507 31 F N 1.444 121.362 119.950 -0.054 0.000 2.368 31 F HA 0.600 5.129 4.527 0.003 0.000 0.315 31 F C 0.957 176.718 175.800 -0.066 0.000 1.145 31 F CA -0.296 57.660 58.000 -0.073 0.000 1.095 31 F CB 0.797 39.725 39.000 -0.120 0.000 1.286 31 F HN 0.285 nan 8.300 nan 0.000 0.530 32 E N -0.426 119.860 120.200 0.143 0.000 2.199 32 E HA 0.601 4.953 4.350 0.003 0.000 0.269 32 E C -1.728 174.891 176.600 0.031 0.000 0.899 32 E CA -0.952 55.486 56.400 0.062 0.000 0.772 32 E CB 2.035 31.752 29.700 0.029 0.000 1.155 32 E HN 0.277 nan 8.360 nan 0.000 0.408 33 V N 4.508 124.417 119.914 -0.009 0.000 2.277 33 V HA 0.234 4.356 4.120 0.003 0.000 0.269 33 V C -0.230 175.839 176.094 -0.042 0.000 1.036 33 V CA -0.586 61.676 62.300 -0.063 0.000 0.821 33 V CB -0.236 31.539 31.823 -0.081 0.000 1.052 33 V HN 0.621 nan 8.190 nan 0.000 0.462 34 I N 4.866 125.410 120.570 -0.042 0.000 2.581 34 I HA 0.467 4.639 4.170 0.003 0.000 0.288 34 I C -0.032 176.070 176.117 -0.025 0.000 1.047 34 I CA -0.002 61.284 61.300 -0.024 0.000 1.374 34 I CB 1.446 39.438 38.000 -0.014 0.000 1.423 34 I HN 0.258 nan 8.210 nan 0.000 0.549 35 V N 4.326 124.234 119.914 -0.010 0.000 2.808 35 V HA 0.262 4.383 4.120 0.003 0.000 0.308 35 V C -0.227 175.869 176.094 0.003 0.000 1.099 35 V CA -0.954 61.345 62.300 -0.001 0.000 0.920 35 V CB 1.833 33.658 31.823 0.004 0.000 1.014 35 V HN 0.743 nan 8.190 nan 0.000 0.425 36 E N 3.103 123.308 120.200 0.007 0.000 2.376 36 E HA 0.166 4.518 4.350 0.003 0.000 0.266 36 E C 0.087 176.690 176.600 0.005 0.000 1.009 36 E CA -0.422 55.981 56.400 0.006 0.000 0.902 36 E CB 0.748 30.452 29.700 0.008 0.000 0.972 36 E HN 0.766 nan 8.360 nan 0.000 0.439 37 Q N 2.741 122.544 119.800 0.004 0.000 2.283 37 Q HA 0.119 4.461 4.340 0.003 0.000 0.301 37 Q C 0.751 176.752 176.000 0.002 0.000 1.063 37 Q CA 0.382 56.187 55.803 0.003 0.000 0.952 37 Q CB 0.347 29.087 28.738 0.002 0.000 1.166 37 Q HN 0.777 nan 8.270 nan 0.000 0.381 38 G N 1.788 110.589 108.800 0.002 0.000 2.249 38 G HA2 -0.278 3.684 3.960 0.003 0.000 0.273 38 G HA3 -0.278 3.684 3.960 0.003 0.000 0.273 38 G C 0.608 175.507 174.900 -0.001 0.000 1.036 38 G CA 0.216 45.316 45.100 0.000 0.000 0.824 38 G HN 1.140 nan 8.290 nan 0.000 0.504 39 A N -0.740 122.080 122.820 0.001 0.000 2.169 39 A HA 0.546 4.868 4.320 0.003 0.000 0.212 39 A C 2.203 179.785 177.584 -0.002 0.000 1.153 39 A CA 1.842 53.879 52.037 0.000 0.000 0.756 39 A CB 0.087 19.091 19.000 0.007 0.000 0.813 39 A HN 1.550 nan 8.150 nan 0.000 0.471 40 G N -1.281 107.519 108.800 0.000 0.000 3.519 40 G HA2 0.317 4.278 3.960 0.003 0.000 0.269 40 G HA3 0.317 4.278 3.960 0.003 0.000 0.269 40 G C 0.961 175.857 174.900 -0.005 0.000 1.028 40 G CA 0.627 45.726 45.100 -0.002 0.000 0.809 40 G HN 0.124 nan 8.290 nan 0.000 0.521 41 V N 1.561 121.471 119.914 -0.006 0.000 2.287 41 V HA -0.138 3.984 4.120 0.003 0.000 0.248 41 V C 3.048 179.134 176.094 -0.012 0.000 1.053 41 V CA 2.532 64.827 62.300 -0.008 0.000 1.027 41 V CB -0.719 31.099 31.823 -0.007 0.000 0.646 41 V HN 0.393 nan 8.190 nan 0.000 0.447 42 G N -0.699 108.091 108.800 -0.016 0.000 2.432 42 G HA2 -0.122 3.840 3.960 0.003 0.000 0.219 42 G HA3 -0.122 3.840 3.960 0.003 0.000 0.219 42 G C 1.357 176.243 174.900 -0.024 0.000 1.135 42 G CA 0.806 45.893 45.100 -0.022 0.000 0.767 42 G HN 0.664 nan 8.290 nan 0.000 0.550 43 A N -0.118 122.689 122.820 -0.021 0.000 2.370 43 A HA 0.509 4.830 4.320 0.003 0.000 0.238 43 A C 1.498 179.075 177.584 -0.012 0.000 1.289 43 A CA 0.977 53.003 52.037 -0.019 0.000 0.885 43 A CB -0.230 18.760 19.000 -0.017 0.000 0.961 43 A HN 0.746 nan 8.150 nan 0.000 0.499 44 S N -1.470 114.224 115.700 -0.011 0.000 3.561 44 S HA -0.172 4.300 4.470 0.003 0.000 0.318 44 S C 0.010 174.609 174.600 -0.003 0.000 1.181 44 S CA 1.181 59.377 58.200 -0.007 0.000 0.916 44 S CB -2.191 61.004 63.200 -0.008 0.000 0.966 44 S HN 0.618 nan 8.310 nan 0.000 0.550 45 I N 2.525 123.094 120.570 -0.001 0.000 2.405 45 I HA 0.232 4.404 4.170 0.003 0.000 0.280 45 I C 0.884 177.004 176.117 0.005 0.000 1.027 45 I CA -0.299 61.004 61.300 0.005 0.000 1.161 45 I CB 1.294 39.300 38.000 0.010 0.000 1.300 45 I HN 0.289 nan 8.210 nan 0.000 0.463 46 T N -0.033 114.523 114.554 0.004 0.000 2.898 46 T HA 0.074 4.426 4.350 0.003 0.000 0.301 46 T C 1.049 175.753 174.700 0.006 0.000 1.049 46 T CA -0.649 61.453 62.100 0.004 0.000 1.095 46 T CB 1.038 69.908 68.868 0.003 0.000 0.976 46 T HN 0.604 nan 8.240 nan 0.000 0.539 47 D N 0.856 121.259 120.400 0.005 0.000 2.269 47 D HA -0.121 4.521 4.640 0.003 0.000 0.208 47 D C 1.224 177.527 176.300 0.005 0.000 0.963 47 D CA 0.668 54.671 54.000 0.005 0.000 0.864 47 D CB -0.403 40.400 40.800 0.004 0.000 0.936 47 D HN 0.621 nan 8.370 nan 0.000 0.505 48 D N 1.393 121.796 120.400 0.004 0.000 2.106 48 D HA -0.160 4.482 4.640 0.003 0.000 0.191 48 D C 2.101 178.404 176.300 0.005 0.000 0.997 48 D CA 2.067 56.069 54.000 0.004 0.000 0.834 48 D CB -0.266 40.536 40.800 0.003 0.000 0.956 48 D HN 0.350 nan 8.370 nan 0.000 0.448 49 A N 0.416 123.240 122.820 0.006 0.000 2.019 49 A HA -0.123 4.198 4.320 0.003 0.000 0.219 49 A C 2.180 179.770 177.584 0.010 0.000 1.164 49 A CA 0.850 52.892 52.037 0.008 0.000 0.644 49 A CB -0.400 18.605 19.000 0.008 0.000 0.805 49 A HN 0.106 nan 8.150 nan 0.000 0.449 50 L N -0.483 120.746 121.223 0.010 0.000 2.044 50 L HA -0.069 4.273 4.340 0.003 0.000 0.205 50 L C 2.674 179.549 176.870 0.008 0.000 1.075 50 L CA 2.381 57.228 54.840 0.011 0.000 0.747 50 L CB -1.117 40.948 42.059 0.011 0.000 0.903 50 L HN 0.359 nan 8.230 nan 0.000 0.435 51 T N -0.575 113.983 114.554 0.006 0.000 2.833 51 T HA -0.153 4.198 4.350 0.003 0.000 0.269 51 T C 1.965 176.669 174.700 0.006 0.000 1.054 51 T CA 1.063 63.166 62.100 0.005 0.000 1.135 51 T CB -0.381 68.490 68.868 0.004 0.000 0.869 51 T HN 0.382 nan 8.240 nan 0.000 0.466 52 A N 1.550 124.374 122.820 0.006 0.000 1.940 52 A HA 0.145 4.467 4.320 0.003 0.000 0.219 52 A C 2.534 180.123 177.584 0.008 0.000 1.176 52 A CA 1.662 53.703 52.037 0.007 0.000 0.631 52 A CB -0.902 18.102 19.000 0.007 0.000 0.814 52 A HN 0.528 nan 8.150 nan 0.000 0.446 53 A N -1.741 121.085 122.820 0.010 0.000 2.206 53 A HA 0.416 4.738 4.320 0.003 0.000 0.211 53 A C 1.489 179.080 177.584 0.011 0.000 1.158 53 A CA 1.171 53.215 52.037 0.013 0.000 0.761 53 A CB -0.819 18.190 19.000 0.016 0.000 0.801 53 A HN 1.999 nan 8.150 nan 0.000 0.473 54 G N -1.811 106.994 108.800 0.009 0.000 2.754 54 G HA2 0.359 4.321 3.960 0.003 0.000 0.215 54 G HA3 0.359 4.321 3.960 0.003 0.000 0.215 54 G C -0.195 174.708 174.900 0.005 0.000 1.121 54 G CA -0.044 45.060 45.100 0.008 0.000 0.954 54 G HN 1.599 nan 8.290 nan 0.000 0.511 55 A N 0.436 123.257 122.820 0.003 0.000 2.359 55 A HA 0.904 5.226 4.320 0.003 0.000 0.303 55 A C 0.422 178.006 177.584 -0.001 0.000 1.066 55 A CA 0.192 52.228 52.037 -0.002 0.000 0.730 55 A CB 1.192 20.190 19.000 -0.003 0.000 1.211 55 A HN 0.998 nan 8.150 nan 0.000 0.439 56 T N 2.777 117.330 114.554 -0.003 0.000 2.900 56 T HA 0.377 4.729 4.350 0.003 0.000 0.307 56 T C 0.264 174.963 174.700 -0.002 0.000 1.065 56 T CA 0.236 62.335 62.100 -0.002 0.000 1.105 56 T CB 0.186 69.053 68.868 -0.002 0.000 0.979 56 T HN 0.402 nan 8.240 nan 0.000 0.544 57 I N 1.317 121.887 120.570 -0.000 0.000 2.474 57 I HA 0.599 4.771 4.170 0.003 0.000 0.294 57 I C 0.377 176.495 176.117 0.001 0.000 1.005 57 I CA -1.067 60.233 61.300 0.001 0.000 1.113 57 I CB 1.239 39.240 38.000 0.002 0.000 1.289 57 I HN 0.743 nan 8.210 nan 0.000 0.436 58 A N 3.824 126.645 122.820 0.001 0.000 2.299 58 A HA 0.657 4.979 4.320 0.003 0.000 0.332 58 A C 0.821 178.407 177.584 0.003 0.000 1.131 58 A CA -0.019 52.019 52.037 0.002 0.000 0.844 58 A CB 1.130 20.132 19.000 0.003 0.000 1.251 58 A HN 0.787 nan 8.150 nan 0.000 0.486 59 S N -0.220 115.482 115.700 0.003 0.000 2.371 59 S HA 0.099 4.570 4.470 0.003 0.000 0.219 59 S C 0.979 175.581 174.600 0.003 0.000 1.040 59 S CA 1.221 59.422 58.200 0.003 0.000 0.958 59 S CB -0.694 62.508 63.200 0.003 0.000 0.860 59 S HN 1.363 nan 8.310 nan 0.000 0.487 60 T N -2.314 112.243 114.554 0.004 0.000 2.927 60 T HA 0.828 5.180 4.350 0.003 0.000 0.286 60 T C 1.161 175.864 174.700 0.006 0.000 1.040 60 T CA -0.374 61.729 62.100 0.005 0.000 1.010 60 T CB 1.359 70.230 68.868 0.005 0.000 1.177 60 T HN 0.235 nan 8.240 nan 0.000 0.546 61 A N 0.369 123.194 122.820 0.007 0.000 1.972 61 A HA 0.231 4.553 4.320 0.003 0.000 0.219 61 A C 2.519 180.110 177.584 0.011 0.000 1.169 61 A CA 1.891 53.934 52.037 0.010 0.000 0.635 61 A CB -1.546 17.461 19.000 0.011 0.000 0.810 61 A HN 1.227 nan 8.150 nan 0.000 0.446 62 A N -0.905 121.920 122.820 0.010 0.000 1.845 62 A HA -0.216 4.106 4.320 0.003 0.000 0.215 62 A C 2.093 179.683 177.584 0.009 0.000 1.195 62 A CA 1.994 54.037 52.037 0.010 0.000 0.616 62 A CB -0.665 18.340 19.000 0.008 0.000 0.832 62 A HN 0.464 nan 8.150 nan 0.000 0.443 63 Q N -0.435 119.369 119.800 0.007 0.000 2.197 63 Q HA -0.087 4.254 4.340 0.003 0.000 0.207 63 Q C 2.219 178.223 176.000 0.006 0.000 0.984 63 Q CA 1.909 57.716 55.803 0.006 0.000 0.869 63 Q CB -0.556 28.185 28.738 0.005 0.000 0.906 63 Q HN 0.686 nan 8.270 nan 0.000 0.426 64 A N -0.630 122.194 122.820 0.007 0.000 1.854 64 A HA -0.110 4.212 4.320 0.003 0.000 0.214 64 A C 1.724 179.313 177.584 0.008 0.000 1.192 64 A CA 1.202 53.242 52.037 0.006 0.000 0.611 64 A CB -0.456 18.548 19.000 0.007 0.000 0.832 64 A HN 0.325 nan 8.150 nan 0.000 0.442 65 L N 0.919 122.150 121.223 0.013 0.000 2.341 65 L HA -0.052 4.289 4.340 0.003 0.000 0.214 65 L C 2.795 179.675 176.870 0.018 0.000 1.115 65 L CA 1.784 56.634 54.840 0.017 0.000 0.820 65 L CB -0.677 41.396 42.059 0.023 0.000 0.944 65 L HN 0.571 nan 8.230 nan 0.000 0.452 66 S N -0.683 115.025 115.700 0.015 0.000 2.380 66 S HA -0.313 4.159 4.470 0.003 0.000 0.229 66 S C 1.745 176.354 174.600 0.016 0.000 1.043 66 S CA 1.571 59.780 58.200 0.014 0.000 1.038 66 S CB -0.420 62.786 63.200 0.011 0.000 0.872 66 S HN 0.621 nan 8.310 nan 0.000 0.456 67 Q N 0.466 120.276 119.800 0.015 0.000 2.217 67 Q HA 0.500 4.841 4.340 0.003 0.000 0.217 67 Q C 0.155 176.169 176.000 0.022 0.000 0.844 67 Q CA 0.021 55.834 55.803 0.017 0.000 0.957 67 Q CB 0.813 29.559 28.738 0.013 0.000 1.127 67 Q HN 0.680 nan 8.270 nan 0.000 0.503 68 A N 1.153 123.986 122.820 0.022 0.000 2.454 68 A HA 0.046 4.367 4.320 0.003 0.000 0.260 68 A C 0.293 177.902 177.584 0.041 0.000 1.106 68 A CA -0.170 51.882 52.037 0.025 0.000 0.780 68 A CB 0.279 19.286 19.000 0.011 0.000 1.044 68 A HN 0.165 nan 8.150 nan 0.000 0.498 69 D N 1.385 121.820 120.400 0.058 0.000 2.183 69 D HA 0.031 4.673 4.640 0.003 0.000 0.205 69 D C 0.348 176.705 176.300 0.094 0.000 0.962 69 D CA 1.210 55.257 54.000 0.079 0.000 0.849 69 D CB 0.043 40.901 40.800 0.097 0.000 0.978 69 D HN 0.308 nan 8.370 nan 0.000 0.488 70 V N 1.297 121.253 119.914 0.071 0.000 2.581 70 V HA 0.432 4.553 4.120 0.003 0.000 0.303 70 V C -0.015 176.070 176.094 -0.015 0.000 1.041 70 V CA -0.789 61.534 62.300 0.038 0.000 0.907 70 V CB 2.738 34.519 31.823 -0.070 0.000 0.994 70 V HN -0.212 nan 8.190 nan 0.000 0.442 71 V N 2.530 122.494 119.914 0.083 0.000 2.569 71 V HA 0.468 4.590 4.120 0.003 0.000 0.301 71 V C -1.322 174.962 176.094 0.316 0.000 1.044 71 V CA -0.578 61.787 62.300 0.109 0.000 0.874 71 V CB 2.012 33.901 31.823 0.110 0.000 1.002 71 V HN 0.834 nan 8.190 nan 0.000 0.424 72 W N 3.577 124.896 121.300 0.032 0.000 2.496 72 W HA 0.802 5.464 4.660 0.003 0.000 0.327 72 W C 0.095 176.650 176.519 0.060 0.000 1.086 72 W CA -1.277 56.104 57.345 0.060 0.000 1.222 72 W CB 1.399 30.887 29.460 0.047 0.000 1.304 72 W HN 0.429 nan 8.180 nan 0.000 0.547 73 K N 0.685 121.252 120.400 0.278 0.000 2.551 73 K HA 0.429 4.751 4.320 0.003 0.000 0.269 73 K C 0.016 176.663 176.600 0.078 0.000 0.949 73 K CA -0.553 55.818 56.287 0.141 0.000 0.849 73 K CB 2.311 34.877 32.500 0.109 0.000 1.411 73 K HN 0.152 nan 8.250 nan 0.000 0.432 74 V N 0.842 120.688 119.914 -0.113 0.000 2.284 74 V HA -0.021 4.101 4.120 0.003 0.000 0.236 74 V C 0.848 176.857 176.094 -0.143 0.000 1.044 74 V CA 0.888 62.911 62.300 -0.461 0.000 1.019 74 V CB -0.249 31.192 31.823 -0.638 0.000 0.657 74 V HN 0.722 nan 8.190 nan 0.000 0.465 75 Q N 0.641 120.393 119.800 -0.079 0.000 2.221 75 Q HA 0.317 4.658 4.340 0.003 0.000 0.242 75 Q C 0.168 176.193 176.000 0.042 0.000 0.940 75 Q CA -0.776 55.049 55.803 0.038 0.000 0.896 75 Q CB 1.001 29.748 28.738 0.015 0.000 1.226 75 Q HN 0.555 nan 8.270 nan 0.000 0.463 76 R N 2.134 122.660 120.500 0.043 0.000 2.740 76 R HA 0.116 4.458 4.340 0.003 0.000 0.263 76 R C -2.332 173.977 176.300 0.015 0.000 0.997 76 R CA -0.967 55.142 56.100 0.015 0.000 1.108 76 R CB -0.624 29.663 30.300 -0.021 0.000 0.969 76 R HN 0.354 nan 8.270 nan 0.000 0.431 77 P HA 0.058 nan 4.420 nan 0.000 0.274 77 P C -0.501 176.804 177.300 0.008 0.000 1.231 77 P CA -0.136 62.974 63.100 0.016 0.000 0.790 77 P CB 0.756 32.470 31.700 0.023 0.000 0.951 78 M N 1.151 120.755 119.600 0.008 0.000 2.288 78 M HA 0.277 4.759 4.480 0.003 0.000 0.334 78 M C 1.131 177.434 176.300 0.004 0.000 1.150 78 M CA -0.109 55.194 55.300 0.004 0.000 1.118 78 M CB 1.091 33.694 32.600 0.004 0.000 1.501 78 M HN 0.392 nan 8.290 nan 0.000 0.462 79 T N -1.087 113.468 114.554 0.002 0.000 2.936 79 T HA 0.602 4.954 4.350 0.003 0.000 0.282 79 T C 1.002 175.703 174.700 0.002 0.000 1.003 79 T CA -0.459 61.642 62.100 0.002 0.000 1.005 79 T CB 1.390 70.258 68.868 -0.001 0.000 1.097 79 T HN 0.680 nan 8.240 nan 0.000 0.532 80 A N 0.494 123.315 122.820 0.002 0.000 1.908 80 A HA -0.088 4.234 4.320 0.003 0.000 0.218 80 A C 2.229 179.814 177.584 0.001 0.000 1.181 80 A CA 1.345 53.383 52.037 0.002 0.000 0.627 80 A CB -0.952 18.049 19.000 0.002 0.000 0.818 80 A HN 0.885 nan 8.150 nan 0.000 0.445 81 E N 0.159 120.359 120.200 0.001 0.000 2.209 81 E HA -0.199 4.153 4.350 0.003 0.000 0.196 81 E C 1.755 178.355 176.600 0.000 0.000 0.993 81 E CA 1.432 57.833 56.400 0.000 0.000 0.819 81 E CB -0.303 29.397 29.700 -0.001 0.000 0.745 81 E HN 0.813 nan 8.360 nan 0.000 0.477 82 E N -0.927 119.273 120.200 0.000 0.000 2.230 82 E HA 0.046 4.398 4.350 0.003 0.000 0.192 82 E C 1.451 178.051 176.600 0.001 0.000 0.987 82 E CA 0.629 57.029 56.400 0.001 0.000 0.841 82 E CB 0.453 30.154 29.700 0.001 0.000 0.783 82 E HN 0.330 nan 8.360 nan 0.000 0.481 83 G N 0.407 109.208 108.800 0.002 0.000 4.220 83 G HA2 -0.132 3.829 3.960 0.003 0.000 0.197 83 G HA3 -0.132 3.829 3.960 0.003 0.000 0.197 83 G C 0.156 175.058 174.900 0.003 0.000 1.518 83 G CA -0.164 44.937 45.100 0.002 0.000 0.955 83 G HN 0.135 nan 8.290 nan 0.000 0.353 84 T N 2.106 116.662 114.554 0.003 0.000 2.786 84 T HA 0.523 4.874 4.350 0.003 0.000 0.283 84 T C -1.453 173.250 174.700 0.005 0.000 0.992 84 T CA -0.335 61.767 62.100 0.004 0.000 0.954 84 T CB 2.176 71.046 68.868 0.004 0.000 0.934 84 T HN 0.172 nan 8.240 nan 0.000 0.440 85 D N 2.681 123.084 120.400 0.005 0.000 2.508 85 D HA 0.098 4.740 4.640 0.003 0.000 0.224 85 D C 1.059 177.364 176.300 0.009 0.000 1.171 85 D CA -0.118 53.886 54.000 0.006 0.000 1.006 85 D CB 0.447 41.250 40.800 0.006 0.000 1.073 85 D HN 0.561 nan 8.370 nan 0.000 0.513 86 E N 1.020 121.226 120.200 0.010 0.000 2.150 86 E HA -0.096 4.256 4.350 0.003 0.000 0.193 86 E C 2.001 178.611 176.600 0.017 0.000 0.985 86 E CA 0.535 56.944 56.400 0.014 0.000 0.814 86 E CB 0.453 30.162 29.700 0.015 0.000 0.752 86 E HN 0.301 nan 8.360 nan 0.000 0.466 87 V N 1.526 121.449 119.914 0.015 0.000 2.392 87 V HA -0.291 3.831 4.120 0.003 0.000 0.249 87 V C 2.354 178.457 176.094 0.017 0.000 1.059 87 V CA 1.795 64.105 62.300 0.017 0.000 1.051 87 V CB -0.713 31.117 31.823 0.012 0.000 0.658 87 V HN 0.316 nan 8.190 nan 0.000 0.455 88 A N -0.112 122.716 122.820 0.013 0.000 1.940 88 A HA -0.154 4.168 4.320 0.003 0.000 0.219 88 A C 2.056 179.648 177.584 0.015 0.000 1.176 88 A CA 1.559 53.604 52.037 0.012 0.000 0.631 88 A CB -0.445 18.561 19.000 0.010 0.000 0.814 88 A HN 0.412 nan 8.150 nan 0.000 0.446 89 L N -0.279 120.954 121.223 0.016 0.000 2.201 89 L HA 0.098 4.440 4.340 0.003 0.000 0.212 89 L C 1.063 177.946 176.870 0.021 0.000 1.105 89 L CA 0.660 55.511 54.840 0.017 0.000 0.775 89 L CB -1.278 40.791 42.059 0.017 0.000 0.913 89 L HN 0.325 nan 8.230 nan 0.000 0.440 90 I N 0.804 121.390 120.570 0.026 0.000 2.648 90 I HA -0.078 4.093 4.170 0.003 0.000 0.284 90 I C 1.134 177.268 176.117 0.029 0.000 1.153 90 I CA 0.172 61.492 61.300 0.032 0.000 1.426 90 I CB 0.268 38.292 38.000 0.040 0.000 1.381 90 I HN 0.089 nan 8.210 nan 0.000 0.571 91 K N 6.783 127.202 120.400 0.031 0.000 2.401 91 K HA 0.069 4.391 4.320 0.003 0.000 0.278 91 K C -0.108 176.510 176.600 0.030 0.000 1.018 91 K CA -0.290 56.014 56.287 0.028 0.000 0.981 91 K CB 0.505 33.023 32.500 0.030 0.000 0.933 91 K HN 0.504 nan 8.250 nan 0.000 0.477 92 E N 1.580 121.795 120.200 0.025 0.000 2.413 92 E HA -0.002 4.350 4.350 0.003 0.000 0.263 92 E C 0.771 177.388 176.600 0.028 0.000 1.015 92 E CA 0.901 57.315 56.400 0.023 0.000 0.916 92 E CB 0.410 30.120 29.700 0.018 0.000 0.947 92 E HN 0.938 nan 8.360 nan 0.000 0.440 93 G N 1.680 110.497 108.800 0.029 0.000 2.184 93 G HA2 -0.336 3.626 3.960 0.003 0.000 0.264 93 G HA3 -0.336 3.626 3.960 0.003 0.000 0.264 93 G C 0.406 175.336 174.900 0.050 0.000 0.975 93 G CA 0.187 45.308 45.100 0.035 0.000 0.642 93 G HN 0.772 nan 8.290 nan 0.000 0.536 94 A N -0.832 122.021 122.820 0.056 0.000 2.280 94 A HA 0.771 5.093 4.320 0.003 0.000 0.268 94 A C 0.433 178.080 177.584 0.104 0.000 1.111 94 A CA 0.345 52.428 52.037 0.076 0.000 0.814 94 A CB 1.022 20.064 19.000 0.069 0.000 1.093 94 A HN 1.112 nan 8.150 nan 0.000 0.498 95 V N 0.676 120.675 119.914 0.141 0.000 2.398 95 V HA 0.425 4.547 4.120 0.003 0.000 0.286 95 V C -0.490 175.740 176.094 0.227 0.000 1.026 95 V CA -0.332 62.098 62.300 0.216 0.000 0.868 95 V CB 1.035 33.019 31.823 0.268 0.000 0.982 95 V HN 0.731 nan 8.190 nan 0.000 0.443 96 L N 6.365 127.737 121.223 0.249 0.000 2.334 96 L HA 0.761 5.102 4.340 0.003 0.000 0.276 96 L C -0.523 176.544 176.870 0.328 0.000 1.014 96 L CA -0.142 54.843 54.840 0.241 0.000 0.815 96 L CB 1.680 43.829 42.059 0.150 0.000 1.268 96 L HN 0.657 nan 8.230 nan 0.000 0.428 97 M N 6.239 126.026 119.600 0.311 0.000 2.183 97 M HA 0.545 5.027 4.480 0.003 0.000 0.277 97 M C -1.116 175.274 176.300 0.151 0.000 0.995 97 M CA -0.476 54.968 55.300 0.241 0.000 0.969 97 M CB 1.681 34.412 32.600 0.219 0.000 1.659 97 M HN 0.891 nan 8.290 nan 0.000 0.462 98 C N -0.493 118.878 119.300 0.119 0.000 3.272 98 C HA 0.520 4.981 4.460 0.003 0.000 0.363 98 C C -0.558 174.541 174.990 0.182 0.000 1.514 98 C CA -0.955 58.169 59.018 0.176 0.000 1.185 98 C CB 1.451 29.280 27.740 0.149 0.000 1.716 98 C HN 0.953 nan 8.230 nan 0.000 0.440 99 H N 1.068 120.241 119.070 0.172 0.000 2.982 99 H HA 0.487 5.045 4.556 0.003 0.000 0.261 99 H C 0.863 176.217 175.328 0.044 0.000 1.603 99 H CA -0.261 55.852 56.048 0.109 0.000 1.398 99 H CB -0.282 29.582 29.762 0.170 0.000 1.693 99 H HN 0.589 nan 8.280 nan 0.000 0.535 100 L N 3.062 124.169 121.223 -0.194 0.000 2.131 100 L HA -0.025 4.317 4.340 0.003 0.000 0.210 100 L C 1.740 178.432 176.870 -0.297 0.000 1.092 100 L CA 0.958 55.686 54.840 -0.188 0.000 0.759 100 L CB -0.358 41.624 42.059 -0.128 0.000 0.903 100 L HN 0.933 nan 8.230 nan 0.000 0.435 101 G N -0.444 108.047 108.800 -0.514 0.000 2.338 101 G HA2 -0.319 3.643 3.960 0.003 0.000 0.296 101 G HA3 -0.319 3.643 3.960 0.003 0.000 0.296 101 G C 0.999 175.781 174.900 -0.197 0.000 1.040 101 G CA 0.457 45.340 45.100 -0.362 0.000 1.004 101 G HN 0.495 nan 8.290 nan 0.000 0.509 102 A N -0.672 122.033 122.820 -0.193 0.000 1.940 102 A HA 0.094 4.416 4.320 0.003 0.000 0.219 102 A C 2.492 180.003 177.584 -0.122 0.000 1.176 102 A CA 1.786 53.733 52.037 -0.150 0.000 0.631 102 A CB -0.186 18.708 19.000 -0.176 0.000 0.814 102 A HN 0.806 nan 8.150 nan 0.000 0.446 103 L N -0.313 120.835 121.223 -0.124 0.000 2.109 103 L HA -0.120 4.222 4.340 0.003 0.000 0.207 103 L C 2.925 179.763 176.870 -0.054 0.000 1.086 103 L CA 1.716 56.505 54.840 -0.086 0.000 0.760 103 L CB -1.268 40.744 42.059 -0.078 0.000 0.910 103 L HN 0.585 nan 8.230 nan 0.000 0.437 104 T N -2.316 112.205 114.554 -0.054 0.000 2.777 104 T HA -0.082 4.269 4.350 0.003 0.000 0.266 104 T C 1.004 175.683 174.700 -0.036 0.000 1.040 104 T CA 0.773 62.851 62.100 -0.037 0.000 1.141 104 T CB -0.350 68.499 68.868 -0.031 0.000 0.868 104 T HN 0.189 nan 8.240 nan 0.000 0.444 105 N N 1.611 120.281 118.700 -0.050 0.000 2.955 105 N HA 0.323 5.064 4.740 0.003 0.000 0.242 105 N C 0.706 176.192 175.510 -0.041 0.000 1.123 105 N CA -0.183 52.842 53.050 -0.042 0.000 0.949 105 N CB 1.371 39.829 38.487 -0.047 0.000 1.214 105 N HN 0.340 nan 8.380 nan 0.000 0.504 106 R N 1.974 122.456 120.500 -0.030 0.000 2.075 106 R HA -0.009 4.333 4.340 0.003 0.000 0.232 106 R C -0.830 175.457 176.300 -0.021 0.000 1.126 106 R CA 1.159 57.243 56.100 -0.026 0.000 0.963 106 R CB -0.412 29.878 30.300 -0.017 0.000 0.858 106 R HN 0.230 nan 8.270 nan 0.000 0.435 107 P HA -0.108 nan 4.420 nan 0.000 0.218 107 P C 1.177 178.469 177.300 -0.015 0.000 1.149 107 P CA 0.926 64.018 63.100 -0.013 0.000 0.817 107 P CB 0.088 31.782 31.700 -0.010 0.000 0.785 108 V N -0.660 119.242 119.914 -0.019 0.000 2.515 108 V HA -0.165 3.957 4.120 0.003 0.000 0.250 108 V C 2.412 178.493 176.094 -0.022 0.000 1.058 108 V CA 1.504 63.792 62.300 -0.019 0.000 1.064 108 V CB -0.961 30.847 31.823 -0.025 0.000 0.675 108 V HN -0.020 nan 8.190 nan 0.000 0.461 109 V N -0.041 119.856 119.914 -0.029 0.000 2.307 109 V HA -0.236 3.886 4.120 0.003 0.000 0.245 109 V C 2.353 178.434 176.094 -0.021 0.000 1.045 109 V CA 2.007 64.289 62.300 -0.031 0.000 1.024 109 V CB -0.609 31.191 31.823 -0.038 0.000 0.651 109 V HN 0.604 nan 8.190 nan 0.000 0.449 110 E N 0.388 120.579 120.200 -0.016 0.000 2.106 110 E HA -0.150 4.202 4.350 0.003 0.000 0.192 110 E C 2.310 178.905 176.600 -0.008 0.000 0.984 110 E CA 1.184 57.578 56.400 -0.011 0.000 0.806 110 E CB -0.339 29.356 29.700 -0.008 0.000 0.750 110 E HN 0.599 nan 8.360 nan 0.000 0.458 111 A N 1.287 124.102 122.820 -0.007 0.000 1.858 111 A HA -0.177 4.144 4.320 0.003 0.000 0.216 111 A C 2.196 179.779 177.584 -0.001 0.000 1.190 111 A CA 1.183 53.218 52.037 -0.003 0.000 0.617 111 A CB -0.710 18.288 19.000 -0.003 0.000 0.827 111 A HN 0.140 nan 8.150 nan 0.000 0.443 112 L N -0.606 120.615 121.223 -0.003 0.000 2.131 112 L HA -0.150 4.192 4.340 0.003 0.000 0.210 112 L C 2.721 179.589 176.870 -0.003 0.000 1.092 112 L CA 1.621 56.460 54.840 -0.001 0.000 0.759 112 L CB -0.775 41.281 42.059 -0.004 0.000 0.903 112 L HN 0.361 nan 8.230 nan 0.000 0.435 113 T N -0.827 113.722 114.554 -0.008 0.000 2.737 113 T HA -0.130 4.222 4.350 0.003 0.000 0.265 113 T C 1.920 176.618 174.700 -0.003 0.000 1.038 113 T CA 0.827 62.922 62.100 -0.009 0.000 1.144 113 T CB -0.059 68.803 68.868 -0.011 0.000 0.866 113 T HN 0.190 nan 8.240 nan 0.000 0.434 114 K N 1.029 121.428 120.400 -0.002 0.000 2.113 114 K HA -0.076 4.246 4.320 0.003 0.000 0.208 114 K C 2.115 178.717 176.600 0.003 0.000 1.047 114 K CA 1.046 57.334 56.287 0.001 0.000 0.928 114 K CB -0.188 32.313 32.500 0.001 0.000 0.716 114 K HN 0.221 nan 8.250 nan 0.000 0.446 115 R N 1.007 121.510 120.500 0.005 0.000 2.391 115 R HA 0.019 4.360 4.340 0.003 0.000 0.249 115 R C -0.154 176.153 176.300 0.011 0.000 0.957 115 R CA 0.114 56.220 56.100 0.009 0.000 1.093 115 R CB 0.040 30.347 30.300 0.011 0.000 1.156 115 R HN 0.040 nan 8.270 nan 0.000 0.526 116 K N 0.204 120.608 120.400 0.007 0.000 3.130 116 K HA -0.195 4.127 4.320 0.003 0.000 0.282 116 K C -0.575 176.033 176.600 0.013 0.000 1.145 116 K CA 0.773 57.065 56.287 0.009 0.000 0.831 116 K CB -1.362 31.145 32.500 0.011 0.000 1.226 116 K HN 0.319 nan 8.250 nan 0.000 0.478 117 I N 1.279 121.857 120.570 0.013 0.000 2.395 117 I HA 0.030 4.202 4.170 0.003 0.000 0.289 117 I C 0.796 176.917 176.117 0.007 0.000 1.023 117 I CA -0.132 61.182 61.300 0.023 0.000 1.350 117 I CB 1.394 39.412 38.000 0.029 0.000 1.409 117 I HN -0.077 nan 8.210 nan 0.000 0.507 118 T N 6.567 121.133 114.554 0.019 0.000 2.739 118 T HA 0.479 4.831 4.350 0.003 0.000 0.298 118 T C 0.152 174.820 174.700 -0.053 0.000 0.929 118 T CA -0.444 61.634 62.100 -0.036 0.000 1.014 118 T CB 0.499 69.373 68.868 0.009 0.000 0.914 118 T HN 0.673 nan 8.240 nan 0.000 0.509 119 A N 3.807 126.535 122.820 -0.152 0.000 2.312 119 A HA 0.766 5.088 4.320 0.003 0.000 0.328 119 A C -1.249 176.158 177.584 -0.296 0.000 1.158 119 A CA -0.684 51.299 52.037 -0.090 0.000 0.821 119 A CB 0.708 19.680 19.000 -0.046 0.000 1.170 119 A HN 0.800 nan 8.150 nan 0.000 0.490 120 Y N 0.641 120.973 120.300 0.053 0.000 2.326 120 Y HA 0.505 5.057 4.550 0.003 0.000 0.329 120 Y C 0.557 176.416 175.900 -0.068 0.000 0.973 120 Y CA -0.412 57.700 58.100 0.019 0.000 1.162 120 Y CB 1.910 40.425 38.460 0.092 0.000 1.147 120 Y HN 0.790 nan 8.280 nan 0.000 0.456 121 A N 4.898 127.719 122.820 0.001 0.000 2.457 121 A HA 0.221 4.543 4.320 0.003 0.000 0.298 121 A C 1.060 178.581 177.584 -0.106 0.000 1.288 121 A CA -0.350 51.642 52.037 -0.075 0.000 0.956 121 A CB 0.059 18.975 19.000 -0.140 0.000 1.135 121 A HN 0.865 nan 8.150 nan 0.000 0.535 122 M N 1.628 121.157 119.600 -0.119 0.000 2.374 122 M HA -0.113 4.368 4.480 0.003 0.000 0.264 122 M C 2.099 178.317 176.300 -0.136 0.000 1.067 122 M CA 1.372 56.539 55.300 -0.221 0.000 1.103 122 M CB -0.771 31.676 32.600 -0.255 0.000 1.402 122 M HN 0.942 nan 8.290 nan 0.000 0.444 123 E N 0.758 120.950 120.200 -0.015 0.000 2.347 123 E HA -0.122 4.229 4.350 0.003 0.000 0.196 123 E C 1.220 177.803 176.600 -0.028 0.000 1.008 123 E CA 0.766 57.188 56.400 0.036 0.000 0.852 123 E CB -0.621 29.179 29.700 0.166 0.000 0.783 123 E HN 0.502 nan 8.360 nan 0.000 0.505 124 L N 1.171 122.354 121.223 -0.067 0.000 2.737 124 L HA 0.288 4.630 4.340 0.003 0.000 0.236 124 L C 0.733 177.587 176.870 -0.026 0.000 1.219 124 L CA -0.591 54.221 54.840 -0.046 0.000 1.021 124 L CB -0.440 41.572 42.059 -0.080 0.000 1.291 124 L HN 0.031 nan 8.230 nan 0.000 0.470 125 M N 2.854 122.416 119.600 -0.064 0.000 2.217 125 M HA 0.256 4.738 4.480 0.003 0.000 0.352 125 M C -2.017 174.277 176.300 -0.011 0.000 1.376 125 M CA -1.812 53.450 55.300 -0.063 0.000 1.107 125 M CB 0.209 32.740 32.600 -0.115 0.000 1.723 125 M HN -0.151 nan 8.290 nan 0.000 0.461 126 P HA 0.171 nan 4.420 nan 0.000 0.269 126 P C -0.348 176.962 177.300 0.017 0.000 1.215 126 P CA 0.011 63.130 63.100 0.030 0.000 0.780 126 P CB 0.205 31.934 31.700 0.048 0.000 0.898 127 R N 2.349 122.858 120.500 0.015 0.000 2.328 127 R HA 0.107 4.448 4.340 0.003 0.000 0.206 127 R C 1.256 177.561 176.300 0.009 0.000 0.990 127 R CA 0.305 56.409 56.100 0.008 0.000 1.085 127 R CB -1.852 28.453 30.300 0.008 0.000 0.998 127 R HN 0.721 nan 8.270 nan 0.000 0.484 128 I N -3.548 117.031 120.570 0.015 0.000 3.112 128 I HA 0.119 4.291 4.170 0.003 0.000 0.284 128 I C 1.484 177.607 176.117 0.009 0.000 1.227 128 I CA 0.142 61.450 61.300 0.014 0.000 1.369 128 I CB 0.817 38.830 38.000 0.023 0.000 1.376 128 I HN 0.055 nan 8.210 nan 0.000 0.608 129 S N 1.374 117.078 115.700 0.007 0.000 2.395 129 S HA -0.103 4.369 4.470 0.003 0.000 0.225 129 S C 1.984 176.585 174.600 0.003 0.000 1.027 129 S CA 0.936 59.138 58.200 0.003 0.000 0.965 129 S CB -0.377 62.824 63.200 0.001 0.000 0.812 129 S HN 0.801 nan 8.310 nan 0.000 0.482 130 R N 0.737 121.242 120.500 0.008 0.000 2.120 130 R HA -0.008 4.334 4.340 0.003 0.000 0.234 130 R C 1.800 178.108 176.300 0.013 0.000 1.123 130 R CA 1.453 57.559 56.100 0.009 0.000 0.975 130 R CB -0.435 29.872 30.300 0.013 0.000 0.866 130 R HN 0.374 nan 8.270 nan 0.000 0.446 131 A N 0.248 123.079 122.820 0.018 0.000 2.251 131 A HA 0.017 4.339 4.320 0.003 0.000 0.209 131 A C 1.619 179.199 177.584 -0.007 0.000 1.187 131 A CA 0.066 52.116 52.037 0.021 0.000 0.823 131 A CB -0.021 18.998 19.000 0.032 0.000 0.846 131 A HN 0.458 nan 8.150 nan 0.000 0.486 132 Q N 0.157 119.950 119.800 -0.011 0.000 2.291 132 Q HA -0.152 4.190 4.340 0.003 0.000 0.206 132 Q C 2.185 178.164 176.000 -0.034 0.000 0.976 132 Q CA 1.636 57.425 55.803 -0.023 0.000 0.875 132 Q CB -0.174 28.553 28.738 -0.017 0.000 0.927 132 Q HN 0.837 nan 8.270 nan 0.000 0.450 133 S N -0.712 114.972 115.700 -0.027 0.000 2.522 133 S HA -0.013 4.459 4.470 0.003 0.000 0.227 133 S C 1.598 176.165 174.600 -0.056 0.000 0.986 133 S CA 0.493 58.672 58.200 -0.035 0.000 0.929 133 S CB 0.063 63.252 63.200 -0.020 0.000 0.769 133 S HN 0.295 nan 8.310 nan 0.000 0.529 134 M N 0.832 120.399 119.600 -0.054 0.000 2.333 134 M HA 0.320 4.802 4.480 0.003 0.000 0.257 134 M C -0.138 176.063 176.300 -0.165 0.000 1.078 134 M CA -0.108 55.137 55.300 -0.092 0.000 1.005 134 M CB 0.121 32.718 32.600 -0.005 0.000 1.444 134 M HN 0.064 nan 8.290 nan 0.000 0.496 135 D N 2.223 122.546 120.400 -0.128 0.000 2.402 135 D HA 0.115 4.757 4.640 0.003 0.000 0.235 135 D C 1.252 177.449 176.300 -0.172 0.000 1.226 135 D CA -0.067 53.853 54.000 -0.133 0.000 0.918 135 D CB 0.440 41.193 40.800 -0.079 0.000 1.043 135 D HN 0.421 nan 8.370 nan 0.000 0.506 136 I N 0.794 121.212 120.570 -0.253 0.000 2.454 136 I HA -0.182 3.990 4.170 0.003 0.000 0.254 136 I C 1.505 177.526 176.117 -0.159 0.000 1.156 136 I CA 0.739 61.850 61.300 -0.315 0.000 1.433 136 I CB -0.212 37.456 38.000 -0.552 0.000 1.082 136 I HN 0.298 nan 8.210 nan 0.000 0.432 137 L N 1.477 122.635 121.223 -0.108 0.000 2.056 137 L HA -0.104 4.238 4.340 0.003 0.000 0.207 137 L C 3.054 179.896 176.870 -0.046 0.000 1.078 137 L CA 1.391 56.194 54.840 -0.062 0.000 0.749 137 L CB -0.752 41.287 42.059 -0.033 0.000 0.901 137 L HN 0.372 nan 8.230 nan 0.000 0.433 138 A N 0.047 122.836 122.820 -0.051 0.000 1.897 138 A HA -0.172 4.150 4.320 0.003 0.000 0.215 138 A C 2.547 180.112 177.584 -0.032 0.000 1.181 138 A CA 1.710 53.727 52.037 -0.034 0.000 0.620 138 A CB -0.640 18.338 19.000 -0.036 0.000 0.821 138 A HN 0.486 nan 8.150 nan 0.000 0.443 139 S N -0.791 114.879 115.700 -0.050 0.000 2.368 139 S HA -0.186 4.285 4.470 0.003 0.000 0.224 139 S C 1.930 176.523 174.600 -0.012 0.000 1.029 139 S CA 1.347 59.524 58.200 -0.039 0.000 0.988 139 S CB -0.406 62.756 63.200 -0.064 0.000 0.838 139 S HN 0.500 nan 8.310 nan 0.000 0.462 140 Q N 1.583 121.382 119.800 -0.002 0.000 2.083 140 Q HA 0.133 4.474 4.340 0.003 0.000 0.198 140 Q C 2.586 178.594 176.000 0.013 0.000 0.969 140 Q CA 1.597 57.413 55.803 0.023 0.000 0.838 140 Q CB -1.025 27.737 28.738 0.041 0.000 0.900 140 Q HN 0.631 nan 8.270 nan 0.000 0.436 141 S N 1.654 117.357 115.700 0.003 0.000 2.402 141 S HA -0.134 4.337 4.470 0.003 0.000 0.229 141 S C 1.746 176.364 174.600 0.029 0.000 1.021 141 S CA 1.134 59.342 58.200 0.014 0.000 0.974 141 S CB -0.290 62.915 63.200 0.008 0.000 0.800 141 S HN 0.454 nan 8.310 nan 0.000 0.484 142 N N 1.454 120.168 118.700 0.022 0.000 2.069 142 N HA -0.117 4.625 4.740 0.003 0.000 0.191 142 N C 1.467 177.013 175.510 0.059 0.000 1.031 142 N CA 1.179 54.249 53.050 0.033 0.000 0.852 142 N CB -0.355 38.139 38.487 0.011 0.000 1.018 142 N HN 0.126 nan 8.380 nan 0.000 0.423 143 L N 0.546 121.796 121.223 0.045 0.000 2.093 143 L HA 0.087 4.429 4.340 0.003 0.000 0.208 143 L C 2.395 179.344 176.870 0.132 0.000 1.085 143 L CA 1.625 56.508 54.840 0.073 0.000 0.755 143 L CB -1.521 40.553 42.059 0.025 0.000 0.904 143 L HN 0.303 nan 8.230 nan 0.000 0.435 144 A N -0.514 122.354 122.820 0.081 0.000 1.933 144 A HA -0.088 4.234 4.320 0.003 0.000 0.218 144 A C 2.435 180.066 177.584 0.079 0.000 1.175 144 A CA 1.600 53.680 52.037 0.071 0.000 0.628 144 A CB -1.200 17.826 19.000 0.044 0.000 0.814 144 A HN 0.431 nan 8.150 nan 0.000 0.444 145 G N -1.380 107.471 108.800 0.085 0.000 2.421 145 G HA2 -0.277 3.685 3.960 0.003 0.000 0.216 145 G HA3 -0.277 3.685 3.960 0.003 0.000 0.216 145 G C 1.546 176.502 174.900 0.094 0.000 1.171 145 G CA 1.250 46.399 45.100 0.081 0.000 0.775 145 G HN 0.658 nan 8.290 nan 0.000 0.543 146 Y N 1.332 121.637 120.300 0.009 0.000 2.128 146 Y HA -0.120 4.431 4.550 0.002 0.000 0.284 146 Y C 2.937 178.836 175.900 -0.002 0.000 1.154 146 Y CA 2.043 60.145 58.100 0.002 0.000 1.149 146 Y CB -0.141 38.316 38.460 -0.006 0.000 0.976 146 Y HN -0.016 nan 8.280 nan 0.000 0.505 147 R N 0.900 121.400 120.500 0.001 0.000 2.096 147 R HA -0.217 4.125 4.340 0.003 0.000 0.240 147 R C 2.521 178.740 176.300 -0.134 0.000 1.139 147 R CA 1.365 57.401 56.100 -0.106 0.000 0.952 147 R CB -1.330 28.987 30.300 0.028 0.000 0.854 147 R HN 0.574 nan 8.270 nan 0.000 0.436 148 A N 0.433 123.227 122.820 -0.044 0.000 1.896 148 A HA -0.223 4.099 4.320 0.003 0.000 0.220 148 A C 2.490 180.057 177.584 -0.027 0.000 1.206 148 A CA 2.424 54.460 52.037 -0.002 0.000 0.647 148 A CB -0.978 18.038 19.000 0.027 0.000 0.828 148 A HN 0.186 nan 8.150 nan 0.000 0.455 149 V N 0.506 120.368 119.914 -0.088 0.000 2.332 149 V HA -0.274 3.848 4.120 0.003 0.000 0.248 149 V C 2.455 178.427 176.094 -0.202 0.000 1.055 149 V CA 1.932 64.171 62.300 -0.100 0.000 1.038 149 V CB -0.703 31.030 31.823 -0.149 0.000 0.651 149 V HN 0.559 nan 8.190 nan 0.000 0.450 150 I N 0.157 120.538 120.570 -0.315 0.000 2.226 150 I HA -0.176 3.996 4.170 0.003 0.000 0.245 150 I C 2.262 178.332 176.117 -0.078 0.000 1.100 150 I CA 1.588 62.732 61.300 -0.260 0.000 1.374 150 I CB -1.351 36.458 38.000 -0.319 0.000 1.057 150 I HN 0.349 nan 8.210 nan 0.000 0.413 151 D N 0.999 121.373 120.400 -0.043 0.000 2.117 151 D HA -0.091 4.551 4.640 0.003 0.000 0.198 151 D C 2.298 178.692 176.300 0.155 0.000 0.982 151 D CA 1.512 55.552 54.000 0.067 0.000 0.828 151 D CB -0.423 40.436 40.800 0.098 0.000 0.967 151 D HN 0.353 nan 8.370 nan 0.000 0.464 152 G N 0.951 109.824 108.800 0.121 0.000 2.418 152 G HA2 -0.208 3.754 3.960 0.003 0.000 0.217 152 G HA3 -0.208 3.754 3.960 0.003 0.000 0.217 152 G C 1.710 176.773 174.900 0.272 0.000 1.158 152 G CA 1.242 46.449 45.100 0.177 0.000 0.771 152 G HN 0.388 nan 8.290 nan 0.000 0.545 153 A N -0.523 122.404 122.820 0.178 0.000 1.969 153 A HA 0.037 4.359 4.320 0.003 0.000 0.218 153 A C 2.162 179.881 177.584 0.225 0.000 1.169 153 A CA 1.536 53.664 52.037 0.152 0.000 0.635 153 A CB -0.513 18.279 19.000 -0.346 0.000 0.810 153 A HN 0.442 nan 8.150 nan 0.000 0.445 154 Y N 0.668 121.011 120.300 0.072 0.000 2.109 154 Y HA -0.128 4.424 4.550 0.003 0.000 0.285 154 Y C 2.247 178.217 175.900 0.116 0.000 1.131 154 Y CA 2.029 60.171 58.100 0.071 0.000 1.121 154 Y CB 0.029 38.517 38.460 0.046 0.000 0.987 154 Y HN 0.293 nan 8.280 nan 0.000 0.495 155 E N -0.306 120.071 120.200 0.296 0.000 2.338 155 E HA -0.124 4.227 4.350 0.003 0.000 0.197 155 E C -0.078 176.650 176.600 0.212 0.000 1.007 155 E CA 0.304 56.830 56.400 0.211 0.000 0.849 155 E CB -0.509 29.326 29.700 0.225 0.000 0.774 155 E HN 0.212 nan 8.360 nan 0.000 0.506 156 F N 0.666 120.666 119.950 0.084 0.000 2.399 156 F HA 0.328 4.856 4.527 0.002 0.000 0.342 156 F C 1.191 177.015 175.800 0.040 0.000 1.106 156 F CA -0.554 57.494 58.000 0.080 0.000 1.196 156 F CB 1.223 40.316 39.000 0.155 0.000 1.163 156 F HN -0.160 nan 8.300 nan 0.000 0.547 157 A N 6.053 128.463 122.820 -0.683 0.000 2.132 157 A HA 0.224 4.545 4.320 0.003 0.000 0.213 157 A C 1.032 178.297 177.584 -0.531 0.000 1.154 157 A CA 0.275 52.014 52.037 -0.498 0.000 0.753 157 A CB -0.085 18.685 19.000 -0.383 0.000 0.826 157 A HN 0.686 nan 8.150 nan 0.000 0.469 158 R N -1.267 118.696 120.500 -0.894 0.000 2.875 158 R HA 0.687 5.028 4.340 0.003 0.000 0.251 158 R C -0.232 176.091 176.300 0.038 0.000 1.123 158 R CA -0.236 55.654 56.100 -0.349 0.000 1.064 158 R CB 1.232 31.381 30.300 -0.251 0.000 1.205 158 R HN 0.201 nan 8.270 nan 0.000 0.503 159 A N 0.512 123.413 122.820 0.136 0.000 2.286 159 A HA 0.312 4.634 4.320 0.003 0.000 0.286 159 A C 0.259 178.075 177.584 0.387 0.000 1.097 159 A CA -0.355 51.840 52.037 0.262 0.000 0.821 159 A CB 0.140 19.229 19.000 0.149 0.000 1.076 159 A HN 0.650 nan 8.150 nan 0.000 0.490 160 F N 0.921 120.950 119.950 0.132 0.000 2.098 160 F HA 0.055 4.583 4.527 0.002 0.000 0.294 160 F C -1.116 174.721 175.800 0.063 0.000 1.107 160 F CA 0.794 58.850 58.000 0.094 0.000 1.234 160 F CB -0.900 38.131 39.000 0.052 0.000 1.002 160 F HN 0.304 nan 8.300 nan 0.000 0.472 161 P HA 0.039 nan 4.420 nan 0.000 0.277 161 P C -0.196 177.159 177.300 0.091 0.000 1.240 161 P CA -0.318 62.862 63.100 0.134 0.000 0.798 161 P CB 0.777 32.544 31.700 0.112 0.000 0.979 162 M N 2.606 122.243 119.600 0.061 0.000 2.239 162 M HA 0.204 4.685 4.480 0.003 0.000 0.348 162 M C -0.466 175.859 176.300 0.041 0.000 1.239 162 M CA 0.690 56.016 55.300 0.044 0.000 1.114 162 M CB -0.130 32.487 32.600 0.030 0.000 1.641 162 M HN 0.296 nan 8.290 nan 0.000 0.453 163 M N 6.127 125.747 119.600 0.035 0.000 2.151 163 M HA 0.353 4.834 4.480 0.003 0.000 0.290 163 M C -1.391 174.921 176.300 0.020 0.000 0.965 163 M CA -0.187 55.130 55.300 0.029 0.000 0.930 163 M CB 2.039 34.658 32.600 0.032 0.000 1.560 163 M HN 0.654 nan 8.290 nan 0.000 0.438 164 M N 3.367 122.977 119.600 0.018 0.000 2.365 164 M HA 0.269 4.751 4.480 0.003 0.000 0.350 164 M C -0.299 176.008 176.300 0.011 0.000 1.274 164 M CA -0.254 55.054 55.300 0.013 0.000 1.252 164 M CB 0.390 32.998 32.600 0.012 0.000 1.297 164 M HN 0.561 nan 8.290 nan 0.000 0.438 165 T N 0.257 114.817 114.554 0.009 0.000 2.816 165 T HA 0.375 4.726 4.350 0.003 0.000 0.282 165 T C 1.428 176.131 174.700 0.006 0.000 0.993 165 T CA -0.443 61.662 62.100 0.007 0.000 0.994 165 T CB 1.479 70.350 68.868 0.006 0.000 1.025 165 T HN 0.664 nan 8.240 nan 0.000 0.529 166 A N 0.842 123.665 122.820 0.005 0.000 1.940 166 A HA 0.075 4.397 4.320 0.003 0.000 0.219 166 A C 2.176 179.761 177.584 0.002 0.000 1.176 166 A CA 1.619 53.659 52.037 0.003 0.000 0.631 166 A CB -1.142 17.860 19.000 0.003 0.000 0.814 166 A HN 0.969 nan 8.150 nan 0.000 0.446 167 A N -1.117 121.705 122.820 0.002 0.000 2.359 167 A HA 0.493 4.815 4.320 0.003 0.000 0.240 167 A C 1.124 178.708 177.584 0.000 0.000 1.306 167 A CA 0.997 53.035 52.037 0.000 0.000 0.898 167 A CB -1.403 17.596 19.000 -0.001 0.000 0.956 167 A HN 2.119 nan 8.150 nan 0.000 0.497 168 G N -1.879 106.922 108.800 0.002 0.000 2.555 168 G HA2 0.120 4.082 3.960 0.003 0.000 0.686 168 G HA3 0.120 4.082 3.960 0.003 0.000 0.686 168 G C -0.514 174.388 174.900 0.004 0.000 1.275 168 G CA -0.450 44.651 45.100 0.002 0.000 0.871 168 G HN 0.546 nan 8.290 nan 0.000 0.603 169 T N 0.287 114.843 114.554 0.005 0.000 2.823 169 T HA 0.684 5.036 4.350 0.003 0.000 0.279 169 T C 0.492 175.197 174.700 0.008 0.000 0.998 169 T CA 0.158 62.263 62.100 0.008 0.000 0.994 169 T CB 1.472 70.345 68.868 0.008 0.000 0.960 169 T HN 1.798 nan 8.240 nan 0.000 0.448 170 V N 2.228 122.149 119.914 0.012 0.000 2.483 170 V HA 0.770 4.892 4.120 0.003 0.000 0.295 170 V C -2.578 173.529 176.094 0.021 0.000 1.035 170 V CA -2.672 59.636 62.300 0.013 0.000 0.896 170 V CB 1.152 32.982 31.823 0.013 0.000 0.986 170 V HN 0.609 nan 8.190 nan 0.000 0.447 171 P HA 0.438 nan 4.420 nan 0.000 0.276 171 P C -2.790 174.529 177.300 0.031 0.000 1.252 171 P CA -1.795 61.318 63.100 0.021 0.000 0.802 171 P CB 0.403 32.112 31.700 0.015 0.000 1.035 172 P HA 0.162 nan 4.420 nan 0.000 0.276 172 P C -0.453 176.836 177.300 -0.017 0.000 1.244 172 P CA -0.246 62.864 63.100 0.017 0.000 0.801 172 P CB 0.375 32.078 31.700 0.004 0.000 1.006 173 A N 3.292 126.069 122.820 -0.071 0.000 2.445 173 A HA 0.227 4.549 4.320 0.003 0.000 0.242 173 A C 0.384 177.786 177.584 -0.303 0.000 1.075 173 A CA -0.176 51.727 52.037 -0.224 0.000 0.777 173 A CB -0.217 18.429 19.000 -0.589 0.000 1.013 173 A HN 0.473 nan 8.150 nan 0.000 0.493 174 R N 0.891 121.221 120.500 -0.283 0.000 2.393 174 R HA 0.569 4.910 4.340 0.003 0.000 0.310 174 R C -1.264 174.848 176.300 -0.312 0.000 0.968 174 R CA -0.547 55.410 56.100 -0.237 0.000 0.867 174 R CB 1.808 32.022 30.300 -0.143 0.000 1.124 174 R HN 0.450 nan 8.270 nan 0.000 0.450 175 V N 3.984 123.741 119.914 -0.261 0.000 2.680 175 V HA 0.439 4.560 4.120 0.003 0.000 0.309 175 V C -1.029 174.957 176.094 -0.179 0.000 1.052 175 V CA -0.940 61.217 62.300 -0.238 0.000 0.908 175 V CB 2.030 33.728 31.823 -0.208 0.000 1.001 175 V HN 0.459 nan 8.190 nan 0.000 0.431 176 L N 5.247 126.364 121.223 -0.177 0.000 2.381 176 L HA 0.722 5.064 4.340 0.003 0.000 0.274 176 L C -0.773 175.932 176.870 -0.275 0.000 0.988 176 L CA -0.190 54.495 54.840 -0.259 0.000 0.824 176 L CB 1.993 43.874 42.059 -0.297 0.000 1.263 176 L HN 0.434 nan 8.230 nan 0.000 0.410 177 V N 5.801 125.525 119.914 -0.316 0.000 2.357 177 V HA 0.414 4.535 4.120 0.003 0.000 0.284 177 V C -0.488 175.423 176.094 -0.305 0.000 1.018 177 V CA -0.315 61.870 62.300 -0.193 0.000 0.841 177 V CB 0.976 32.754 31.823 -0.075 0.000 0.991 177 V HN 0.523 nan 8.190 nan 0.000 0.437 178 F N 3.215 123.162 119.950 -0.005 0.000 2.350 178 F HA 0.687 5.216 4.527 0.004 0.000 0.365 178 F C 0.940 176.750 175.800 0.018 0.000 1.122 178 F CA 0.010 58.008 58.000 -0.003 0.000 1.139 178 F CB 1.412 40.406 39.000 -0.010 0.000 1.220 178 F HN 0.757 nan 8.300 nan 0.000 0.499 179 G N 2.242 111.140 108.800 0.164 0.000 3.373 179 G HA2 0.020 3.981 3.960 0.003 0.000 0.685 179 G HA3 0.020 3.981 3.960 0.003 0.000 0.685 179 G C -1.136 173.821 174.900 0.095 0.000 1.166 179 G CA -1.149 44.028 45.100 0.127 0.000 1.063 179 G HN 0.564 nan 8.290 nan 0.000 0.481 180 V N 3.060 123.034 119.914 0.099 0.000 2.412 180 V HA 0.665 4.787 4.120 0.003 0.000 0.270 180 V C 1.377 177.506 176.094 0.057 0.000 1.169 180 V CA 0.390 62.738 62.300 0.080 0.000 1.319 180 V CB 0.165 32.050 31.823 0.103 0.000 1.467 180 V HN 1.193 nan 8.190 nan 0.000 0.535 181 G N 0.593 109.424 108.800 0.052 0.000 2.641 181 G HA2 0.407 4.369 3.960 0.003 0.000 0.239 181 G HA3 0.407 4.369 3.960 0.003 0.000 0.239 181 G C 1.055 175.975 174.900 0.032 0.000 1.402 181 G CA 0.001 45.123 45.100 0.037 0.000 1.046 181 G HN 0.117 nan 8.290 nan 0.000 0.565 182 V N 1.027 120.957 119.914 0.025 0.000 2.252 182 V HA -0.202 3.919 4.120 0.003 0.000 0.249 182 V C 3.316 179.430 176.094 0.033 0.000 1.056 182 V CA 2.717 65.031 62.300 0.022 0.000 1.022 182 V CB -1.311 30.520 31.823 0.014 0.000 0.641 182 V HN 0.768 nan 8.190 nan 0.000 0.445 183 A N 0.725 123.567 122.820 0.037 0.000 1.841 183 A HA -0.115 4.206 4.320 0.003 0.000 0.216 183 A C 2.477 180.092 177.584 0.052 0.000 1.199 183 A CA 2.176 54.241 52.037 0.047 0.000 0.621 183 A CB -1.536 17.492 19.000 0.046 0.000 0.835 183 A HN 0.538 nan 8.150 nan 0.000 0.445 184 G N -0.646 108.185 108.800 0.052 0.000 2.442 184 G HA2 -0.157 3.805 3.960 0.003 0.000 0.219 184 G HA3 -0.157 3.805 3.960 0.003 0.000 0.219 184 G C 1.463 176.391 174.900 0.046 0.000 1.141 184 G CA 1.265 46.395 45.100 0.050 0.000 0.763 184 G HN 0.430 nan 8.290 nan 0.000 0.554 185 L N 0.227 121.476 121.223 0.044 0.000 2.093 185 L HA 0.029 4.370 4.340 0.003 0.000 0.208 185 L C 2.725 179.621 176.870 0.043 0.000 1.085 185 L CA 2.104 56.968 54.840 0.039 0.000 0.755 185 L CB -0.506 41.571 42.059 0.030 0.000 0.904 185 L HN 0.305 nan 8.230 nan 0.000 0.435 186 Q N -0.589 119.242 119.800 0.051 0.000 2.172 186 Q HA -0.037 4.304 4.340 0.003 0.000 0.200 186 Q C 2.147 178.196 176.000 0.081 0.000 0.964 186 Q CA 1.633 57.477 55.803 0.069 0.000 0.855 186 Q CB -0.283 28.504 28.738 0.082 0.000 0.918 186 Q HN 0.525 nan 8.270 nan 0.000 0.444 187 A N 0.245 123.106 122.820 0.067 0.000 1.933 187 A HA -0.150 4.172 4.320 0.003 0.000 0.218 187 A C 2.080 179.695 177.584 0.053 0.000 1.175 187 A CA 1.452 53.521 52.037 0.053 0.000 0.628 187 A CB -0.723 18.303 19.000 0.044 0.000 0.814 187 A HN 0.477 nan 8.150 nan 0.000 0.444 188 I N -0.277 120.320 120.570 0.045 0.000 2.179 188 I HA -0.304 3.868 4.170 0.003 0.000 0.242 188 I C 2.990 179.138 176.117 0.051 0.000 1.088 188 I CA 1.144 62.467 61.300 0.039 0.000 1.357 188 I CB -0.351 37.668 38.000 0.031 0.000 1.051 188 I HN 0.362 nan 8.210 nan 0.000 0.409 189 A N 0.380 123.232 122.820 0.054 0.000 1.877 189 A HA -0.205 4.117 4.320 0.003 0.000 0.216 189 A C 2.369 179.997 177.584 0.073 0.000 1.186 189 A CA 2.485 54.557 52.037 0.058 0.000 0.620 189 A CB -1.169 17.864 19.000 0.056 0.000 0.822 189 A HN 0.417 nan 8.150 nan 0.000 0.443 190 T N 0.194 114.798 114.554 0.084 0.000 2.915 190 T HA 0.086 4.438 4.350 0.003 0.000 0.269 190 T C 2.078 176.814 174.700 0.060 0.000 1.071 190 T CA 1.299 63.445 62.100 0.077 0.000 1.132 190 T CB -0.304 68.598 68.868 0.056 0.000 0.878 190 T HN 0.581 nan 8.240 nan 0.000 0.479 191 A N 1.905 124.787 122.820 0.104 0.000 1.843 191 A HA 0.005 4.327 4.320 0.003 0.000 0.213 191 A C 2.329 180.024 177.584 0.186 0.000 1.202 191 A CA 0.934 53.100 52.037 0.215 0.000 0.607 191 A CB -0.374 18.731 19.000 0.176 0.000 0.847 191 A HN 0.190 nan 8.150 nan 0.000 0.445 192 K N 0.093 120.555 120.400 0.104 0.000 2.044 192 K HA -0.220 4.102 4.320 0.003 0.000 0.210 192 K C 2.303 178.953 176.600 0.083 0.000 1.049 192 K CA 1.885 58.218 56.287 0.077 0.000 0.927 192 K CB -0.320 32.210 32.500 0.049 0.000 0.713 192 K HN 0.716 nan 8.250 nan 0.000 0.443 193 R N 0.590 121.136 120.500 0.078 0.000 2.120 193 R HA -0.065 4.276 4.340 0.003 0.000 0.234 193 R C 2.189 178.533 176.300 0.074 0.000 1.123 193 R CA 1.062 57.202 56.100 0.066 0.000 0.975 193 R CB -0.638 29.696 30.300 0.058 0.000 0.866 193 R HN 0.125 nan 8.270 nan 0.000 0.446 194 L N 0.442 121.723 121.223 0.096 0.000 2.551 194 L HA 0.081 4.422 4.340 0.003 0.000 0.228 194 L C 1.100 178.079 176.870 0.181 0.000 1.153 194 L CA 1.045 55.947 54.840 0.104 0.000 0.851 194 L CB 0.027 42.097 42.059 0.019 0.000 0.959 194 L HN 0.775 nan 8.230 nan 0.000 0.451 195 G N -1.116 107.782 108.800 0.163 0.000 2.184 195 G HA2 -0.202 3.760 3.960 0.003 0.000 0.206 195 G HA3 -0.202 3.760 3.960 0.003 0.000 0.206 195 G C 0.371 175.332 174.900 0.102 0.000 0.995 195 G CA -0.110 45.063 45.100 0.121 0.000 0.651 195 G HN 0.465 nan 8.290 nan 0.000 0.511 196 A N -0.172 122.725 122.820 0.127 0.000 2.366 196 A HA 0.676 4.997 4.320 0.003 0.000 0.249 196 A C 0.642 178.204 177.584 -0.036 0.000 1.084 196 A CA 0.369 52.388 52.037 -0.031 0.000 0.794 196 A CB 0.849 19.738 19.000 -0.184 0.000 1.034 196 A HN 1.115 nan 8.150 nan 0.000 0.491 197 V N 2.141 122.004 119.914 -0.084 0.000 2.385 197 V HA 0.327 4.449 4.120 0.003 0.000 0.269 197 V C -0.177 175.865 176.094 -0.087 0.000 1.043 197 V CA -0.144 62.118 62.300 -0.064 0.000 0.906 197 V CB 0.848 32.634 31.823 -0.061 0.000 0.995 197 V HN 0.557 nan 8.190 nan 0.000 0.467 198 V N 6.974 126.853 119.914 -0.058 0.000 2.459 198 V HA 0.580 4.702 4.120 0.003 0.000 0.295 198 V C -0.030 176.025 176.094 -0.064 0.000 1.029 198 V CA -0.444 61.817 62.300 -0.064 0.000 0.874 198 V CB 1.670 33.477 31.823 -0.026 0.000 0.985 198 V HN 0.835 nan 8.190 nan 0.000 0.438 199 M N 3.002 122.541 119.600 -0.102 0.000 2.690 199 M HA 0.920 5.401 4.480 0.003 0.000 0.302 199 M C -0.454 175.745 176.300 -0.169 0.000 1.234 199 M CA -0.363 54.866 55.300 -0.118 0.000 0.853 199 M CB 2.611 35.122 32.600 -0.147 0.000 1.748 199 M HN 0.805 nan 8.290 nan 0.000 0.469 200 A N 0.292 123.004 122.820 -0.180 0.000 2.610 200 A HA 0.860 5.182 4.320 0.003 0.000 0.291 200 A C -1.258 176.103 177.584 -0.372 0.000 1.086 200 A CA -0.591 51.315 52.037 -0.219 0.000 0.677 200 A CB 1.971 20.956 19.000 -0.025 0.000 1.278 200 A HN 0.683 nan 8.150 nan 0.000 0.414 201 T N -0.645 113.688 114.554 -0.367 0.000 2.868 201 T HA 0.683 5.035 4.350 0.003 0.000 0.306 201 T C -2.119 172.558 174.700 -0.039 0.000 1.224 201 T CA -0.198 61.602 62.100 -0.501 0.000 1.012 201 T CB 1.796 70.424 68.868 -0.400 0.000 1.221 201 T HN 0.895 nan 8.240 nan 0.000 0.499 202 D N 0.269 120.738 120.400 0.115 0.000 2.706 202 D HA 0.318 4.960 4.640 0.003 0.000 0.225 202 D C 1.253 177.709 176.300 0.261 0.000 1.241 202 D CA -0.140 54.026 54.000 0.277 0.000 0.784 202 D CB 1.783 42.808 40.800 0.375 0.000 1.521 202 D HN 0.405 nan 8.370 nan 0.000 0.461 203 V N 0.468 120.479 119.914 0.162 0.000 2.515 203 V HA 0.125 4.247 4.120 0.003 0.000 0.250 203 V C 1.016 177.177 176.094 0.112 0.000 1.058 203 V CA 0.870 63.242 62.300 0.120 0.000 1.064 203 V CB -0.503 31.367 31.823 0.078 0.000 0.675 203 V HN 0.372 nan 8.190 nan 0.000 0.461 204 R N 0.339 120.901 120.500 0.103 0.000 2.491 204 R HA 0.497 4.839 4.340 0.003 0.000 0.283 204 R C 1.389 177.707 176.300 0.031 0.000 1.072 204 R CA 0.416 56.547 56.100 0.052 0.000 1.048 204 R CB 1.217 31.532 30.300 0.026 0.000 0.983 204 R HN 0.473 nan 8.270 nan 0.000 0.450 205 A N 2.877 125.696 122.820 -0.002 0.000 2.016 205 A HA -0.054 4.268 4.320 0.003 0.000 0.217 205 A C 1.907 179.413 177.584 -0.130 0.000 1.162 205 A CA 1.401 53.414 52.037 -0.040 0.000 0.662 205 A CB -0.125 18.867 19.000 -0.015 0.000 0.812 205 A HN 0.793 nan 8.150 nan 0.000 0.450 206 A N -0.803 121.954 122.820 -0.105 0.000 2.168 206 A HA 0.031 4.353 4.320 0.003 0.000 0.215 206 A C 2.080 179.551 177.584 -0.189 0.000 1.152 206 A CA 1.801 53.764 52.037 -0.123 0.000 0.716 206 A CB -0.932 18.025 19.000 -0.072 0.000 0.794 206 A HN 0.394 nan 8.150 nan 0.000 0.465 207 T N -0.058 114.348 114.554 -0.247 0.000 2.746 207 T HA -0.157 4.195 4.350 0.003 0.000 0.267 207 T C 1.926 176.286 174.700 -0.566 0.000 1.039 207 T CA 1.623 63.539 62.100 -0.306 0.000 1.142 207 T CB -0.178 68.575 68.868 -0.191 0.000 0.866 207 T HN 0.670 nan 8.240 nan 0.000 0.444 208 K N 1.103 120.882 120.400 -1.035 0.000 2.089 208 K HA -0.235 4.086 4.320 0.003 0.000 0.210 208 K C 2.290 178.663 176.600 -0.379 0.000 1.048 208 K CA 1.816 57.478 56.287 -1.041 0.000 0.926 208 K CB -0.100 31.933 32.500 -0.779 0.000 0.714 208 K HN 0.412 nan 8.250 nan 0.000 0.448 209 E N -0.019 120.023 120.200 -0.264 0.000 2.106 209 E HA -0.203 4.149 4.350 0.003 0.000 0.192 209 E C 2.083 178.622 176.600 -0.102 0.000 0.984 209 E CA 1.159 57.476 56.400 -0.138 0.000 0.806 209 E CB 0.131 29.766 29.700 -0.107 0.000 0.750 209 E HN 0.444 nan 8.360 nan 0.000 0.458 210 Q N -0.092 119.639 119.800 -0.115 0.000 2.016 210 Q HA -0.139 4.203 4.340 0.003 0.000 0.200 210 Q C 2.382 178.359 176.000 -0.038 0.000 0.978 210 Q CA 1.562 57.326 55.803 -0.065 0.000 0.833 210 Q CB -0.030 28.673 28.738 -0.058 0.000 0.895 210 Q HN 0.195 nan 8.270 nan 0.000 0.427 211 V N 1.598 121.488 119.914 -0.041 0.000 2.282 211 V HA -0.285 3.837 4.120 0.003 0.000 0.249 211 V C 1.908 178.014 176.094 0.019 0.000 1.057 211 V CA 2.106 64.421 62.300 0.025 0.000 1.032 211 V CB -0.530 31.370 31.823 0.130 0.000 0.645 211 V HN 0.373 nan 8.190 nan 0.000 0.447 212 E N 0.355 120.552 120.200 -0.005 0.000 2.268 212 E HA -0.155 4.196 4.350 0.003 0.000 0.195 212 E C 2.277 178.875 176.600 -0.003 0.000 0.995 212 E CA 1.267 57.668 56.400 0.002 0.000 0.836 212 E CB -0.178 29.515 29.700 -0.010 0.000 0.763 212 E HN 0.771 nan 8.360 nan 0.000 0.491 213 S N 0.370 116.063 115.700 -0.011 0.000 2.453 213 S HA -0.049 4.422 4.470 0.003 0.000 0.231 213 S C 1.741 176.342 174.600 0.002 0.000 1.005 213 S CA 0.562 58.758 58.200 -0.007 0.000 0.949 213 S CB -0.138 63.054 63.200 -0.014 0.000 0.774 213 S HN 0.205 nan 8.310 nan 0.000 0.510 214 L N 0.448 121.676 121.223 0.008 0.000 2.607 214 L HA 0.429 4.770 4.340 0.003 0.000 0.228 214 L C 1.704 178.585 176.870 0.018 0.000 1.123 214 L CA 0.261 55.110 54.840 0.015 0.000 0.890 214 L CB -0.359 41.713 42.059 0.021 0.000 1.103 214 L HN 0.544 nan 8.230 nan 0.000 0.468 215 G N 0.237 109.046 108.800 0.016 0.000 2.141 215 G HA2 -0.200 3.761 3.960 0.003 0.000 0.231 215 G HA3 -0.200 3.761 3.960 0.003 0.000 0.231 215 G C 0.486 175.396 174.900 0.017 0.000 0.984 215 G CA -0.229 44.880 45.100 0.016 0.000 0.660 215 G HN 0.498 nan 8.290 nan 0.000 0.525 216 G N -0.510 108.303 108.800 0.022 0.000 2.537 216 G HA2 0.561 4.523 3.960 0.003 0.000 0.273 216 G HA3 0.561 4.523 3.960 0.003 0.000 0.273 216 G C -0.208 174.715 174.900 0.039 0.000 1.189 216 G CA -0.469 44.646 45.100 0.026 0.000 0.881 216 G HN 0.337 nan 8.290 nan 0.000 0.535 217 K N 0.081 120.502 120.400 0.035 0.000 2.323 217 K HA 0.260 4.582 4.320 0.003 0.000 0.259 217 K C -1.505 175.146 176.600 0.085 0.000 0.947 217 K CA -0.558 55.760 56.287 0.052 0.000 0.819 217 K CB 2.117 34.623 32.500 0.011 0.000 1.109 217 K HN 0.336 nan 8.250 nan 0.000 0.429 218 F N 4.041 123.967 119.950 -0.039 0.000 2.424 218 F HA 0.274 4.803 4.527 0.002 0.000 0.356 218 F C 0.314 176.091 175.800 -0.038 0.000 1.110 218 F CA -0.760 57.216 58.000 -0.041 0.000 1.161 218 F CB 0.390 39.374 39.000 -0.027 0.000 1.115 218 F HN 0.408 nan 8.300 nan 0.000 0.507 219 I N 5.637 125.915 120.570 -0.486 0.000 2.578 219 I HA 0.073 4.245 4.170 0.003 0.000 0.286 219 I C 0.355 176.288 176.117 -0.306 0.000 1.126 219 I CA 0.740 61.837 61.300 -0.338 0.000 1.380 219 I CB -0.043 37.758 38.000 -0.330 0.000 1.408 219 I HN 0.562 nan 8.210 nan 0.000 0.532 220 T N 5.342 119.845 114.554 -0.086 0.000 2.889 220 T HA 0.475 4.826 4.350 0.003 0.000 0.315 220 T C -0.513 174.196 174.700 0.015 0.000 1.291 220 T CA -0.622 61.480 62.100 0.004 0.000 1.028 220 T CB 1.230 70.181 68.868 0.138 0.000 1.235 220 T HN 0.270 nan 8.240 nan 0.000 0.491 221 V N 2.004 121.931 119.914 0.022 0.000 3.083 221 V HA 0.564 4.686 4.120 0.003 0.000 0.306 221 V C 0.758 176.866 176.094 0.023 0.000 1.077 221 V CA -0.095 62.216 62.300 0.018 0.000 1.073 221 V CB 1.031 32.866 31.823 0.020 0.000 1.081 221 V HN 0.878 nan 8.190 nan 0.000 0.474 222 D N -0.116 120.294 120.400 0.018 0.000 2.202 222 D HA 0.074 4.715 4.640 0.003 0.000 0.214 222 D C 0.234 176.544 176.300 0.017 0.000 0.967 222 D CA 1.348 55.358 54.000 0.017 0.000 0.871 222 D CB -0.194 40.613 40.800 0.012 0.000 1.020 222 D HN 0.897 nan 8.370 nan 0.000 0.474 243 F N 3.195 123.148 119.950 0.005 0.000 2.532 243 F HA 0.323 4.851 4.527 0.003 0.000 0.365 243 F C 1.163 176.967 175.800 0.007 0.000 1.112 243 F CA -0.520 57.483 58.000 0.005 0.000 1.082 243 F CB 0.460 39.462 39.000 0.003 0.000 1.319 243 F HN 0.319 nan 8.300 nan 0.000 0.457 244 R N 2.005 122.522 120.500 0.029 0.000 2.105 244 R HA -0.157 4.184 4.340 0.003 0.000 0.239 244 R C 1.591 177.981 176.300 0.151 0.000 1.135 244 R CA 1.040 57.177 56.100 0.061 0.000 0.967 244 R CB -0.177 30.114 30.300 -0.015 0.000 0.861 244 R HN 0.519 nan 8.270 nan 0.000 0.442 245 K N 1.363 121.926 120.400 0.272 0.000 2.632 245 K HA -0.017 4.304 4.320 0.003 0.000 0.196 245 K C 0.760 177.494 176.600 0.224 0.000 1.023 245 K CA 0.318 56.770 56.287 0.275 0.000 1.098 245 K CB 0.118 32.826 32.500 0.346 0.000 0.862 245 K HN 0.071 nan 8.250 nan 0.000 0.504 246 K N 0.081 120.604 120.400 0.205 0.000 2.487 246 K HA -0.071 4.250 4.320 0.003 0.000 0.192 246 K C 1.446 178.083 176.600 0.061 0.000 1.027 246 K CA 0.168 56.505 56.287 0.084 0.000 1.054 246 K CB 0.229 32.767 32.500 0.064 0.000 0.824 246 K HN 0.244 nan 8.250 nan 0.000 0.510 247 Q N 0.686 120.529 119.800 0.071 0.000 2.364 247 Q HA -0.092 4.250 4.340 0.003 0.000 0.207 247 Q C 1.766 177.784 176.000 0.029 0.000 0.970 247 Q CA 0.734 56.562 55.803 0.041 0.000 0.888 247 Q CB 0.009 28.770 28.738 0.038 0.000 0.951 247 Q HN 0.361 nan 8.270 nan 0.000 0.469 248 A N 0.801 123.644 122.820 0.038 0.000 2.076 248 A HA -0.229 4.093 4.320 0.003 0.000 0.220 248 A C 1.623 179.216 177.584 0.016 0.000 1.160 248 A CA 1.480 53.534 52.037 0.029 0.000 0.653 248 A CB -0.343 18.670 19.000 0.021 0.000 0.801 248 A HN 0.502 nan 8.150 nan 0.000 0.455 249 E N -0.269 119.937 120.200 0.010 0.000 2.110 249 E HA -0.112 4.240 4.350 0.003 0.000 0.193 249 E C 2.282 178.882 176.600 0.000 0.000 0.988 249 E CA 0.917 57.318 56.400 0.002 0.000 0.804 249 E CB -0.264 29.436 29.700 0.001 0.000 0.745 249 E HN 0.662 nan 8.360 nan 0.000 0.458 250 A N 0.885 123.704 122.820 -0.001 0.000 1.930 250 A HA -0.112 4.210 4.320 0.003 0.000 0.217 250 A C 2.477 180.051 177.584 -0.017 0.000 1.175 250 A CA 0.932 52.960 52.037 -0.016 0.000 0.627 250 A CB -0.482 18.502 19.000 -0.027 0.000 0.815 250 A HN 0.101 nan 8.150 nan 0.000 0.443 251 V N 0.067 119.984 119.914 0.006 0.000 2.307 251 V HA -0.254 3.868 4.120 0.003 0.000 0.245 251 V C 2.507 178.635 176.094 0.056 0.000 1.045 251 V CA 1.892 64.222 62.300 0.051 0.000 1.024 251 V CB -0.892 31.008 31.823 0.129 0.000 0.651 251 V HN 0.671 nan 8.190 nan 0.000 0.449 252 L N 0.346 121.588 121.223 0.033 0.000 1.990 252 L HA -0.290 4.051 4.340 0.003 0.000 0.213 252 L C 2.582 179.456 176.870 0.007 0.000 1.072 252 L CA 2.551 57.401 54.840 0.016 0.000 0.755 252 L CB -0.449 41.611 42.059 0.000 0.000 0.889 252 L HN 0.267 nan 8.230 nan 0.000 0.432 253 K N -0.795 119.604 120.400 -0.002 0.000 2.113 253 K HA -0.218 4.104 4.320 0.003 0.000 0.208 253 K C 1.977 178.568 176.600 -0.016 0.000 1.047 253 K CA 1.818 58.099 56.287 -0.010 0.000 0.928 253 K CB 0.041 32.533 32.500 -0.014 0.000 0.716 253 K HN 0.416 nan 8.250 nan 0.000 0.446 254 E N 0.180 120.368 120.200 -0.021 0.000 2.102 254 E HA -0.087 4.265 4.350 0.003 0.000 0.190 254 E C 1.896 178.483 176.600 -0.021 0.000 0.971 254 E CA 0.404 56.783 56.400 -0.036 0.000 0.821 254 E CB -0.268 29.390 29.700 -0.071 0.000 0.777 254 E HN 0.204 nan 8.360 nan 0.000 0.460 255 L N 1.154 122.386 121.223 0.015 0.000 2.187 255 L HA -0.135 4.207 4.340 0.003 0.000 0.213 255 L C 2.164 179.047 176.870 0.022 0.000 1.100 255 L CA 1.069 55.939 54.840 0.049 0.000 0.765 255 L CB -0.433 41.697 42.059 0.118 0.000 0.904 255 L HN -0.113 nan 8.230 nan 0.000 0.437 256 V N 0.686 120.605 119.914 0.009 0.000 2.252 256 V HA -0.341 3.781 4.120 0.003 0.000 0.249 256 V C 2.331 178.425 176.094 0.000 0.000 1.056 256 V CA 2.500 64.801 62.300 0.002 0.000 1.022 256 V CB -0.748 31.072 31.823 -0.004 0.000 0.641 256 V HN 0.718 nan 8.190 nan 0.000 0.445 257 K N -0.689 119.706 120.400 -0.009 0.000 2.417 257 K HA 0.115 4.436 4.320 0.003 0.000 0.196 257 K C 0.474 177.057 176.600 -0.028 0.000 1.023 257 K CA 0.109 56.389 56.287 -0.013 0.000 1.122 257 K CB -0.053 32.438 32.500 -0.016 0.000 0.850 257 K HN 0.311 nan 8.250 nan 0.000 0.521 258 T N 2.206 116.740 114.554 -0.034 0.000 2.901 258 T HA 0.028 4.380 4.350 0.003 0.000 0.301 258 T C 0.148 174.805 174.700 -0.071 0.000 1.012 258 T CA -0.289 61.771 62.100 -0.067 0.000 1.135 258 T CB 1.166 70.003 68.868 -0.051 0.000 0.936 258 T HN 0.180 nan 8.240 nan 0.000 0.539 259 D N 1.639 121.941 120.400 -0.164 0.000 2.369 259 D HA 0.200 4.842 4.640 0.003 0.000 0.231 259 D C 0.501 176.586 176.300 -0.358 0.000 0.967 259 D CA 0.668 54.529 54.000 -0.232 0.000 0.905 259 D CB 0.409 40.955 40.800 -0.422 0.000 1.044 259 D HN 0.419 nan 8.370 nan 0.000 0.487 260 I N 0.694 121.008 120.570 -0.427 0.000 2.465 260 I HA 0.485 4.657 4.170 0.003 0.000 0.291 260 I C -0.796 175.242 176.117 -0.133 0.000 1.014 260 I CA -0.925 60.205 61.300 -0.283 0.000 1.093 260 I CB 2.288 40.084 38.000 -0.340 0.000 1.267 260 I HN -0.176 nan 8.210 nan 0.000 0.431 261 A N 7.785 130.590 122.820 -0.026 0.000 2.323 261 A HA 0.722 5.043 4.320 0.003 0.000 0.305 261 A C -0.648 176.997 177.584 0.102 0.000 1.275 261 A CA -0.366 51.709 52.037 0.064 0.000 0.804 261 A CB 0.314 19.412 19.000 0.164 0.000 1.152 261 A HN 0.665 nan 8.150 nan 0.000 0.487 262 I N 3.013 123.635 120.570 0.087 0.000 2.315 262 I HA 0.321 4.493 4.170 0.003 0.000 0.291 262 I C 0.745 176.962 176.117 0.166 0.000 1.006 262 I CA -0.096 61.262 61.300 0.097 0.000 1.265 262 I CB 1.865 39.900 38.000 0.058 0.000 1.387 262 I HN 0.691 nan 8.210 nan 0.000 0.475 263 T N 0.699 115.347 114.554 0.156 0.000 2.824 263 T HA 0.490 4.842 4.350 0.003 0.000 0.280 263 T C 0.177 174.943 174.700 0.110 0.000 0.995 263 T CA -0.426 61.777 62.100 0.173 0.000 1.009 263 T CB 2.042 70.968 68.868 0.096 0.000 0.955 263 T HN 0.581 nan 8.240 nan 0.000 0.452 264 T N 1.430 116.054 114.554 0.115 0.000 3.177 264 T HA 0.477 4.828 4.350 0.003 0.000 0.262 264 T C 1.084 175.827 174.700 0.072 0.000 0.959 264 T CA 0.316 62.467 62.100 0.084 0.000 0.996 264 T CB -0.269 68.649 68.868 0.083 0.000 1.185 264 T HN 1.108 nan 8.240 nan 0.000 0.486 265 A N 1.621 124.492 122.820 0.085 0.000 2.615 265 A HA 0.282 4.604 4.320 0.003 0.000 0.240 265 A C -0.153 177.458 177.584 0.046 0.000 1.003 265 A CA 0.712 52.789 52.037 0.068 0.000 0.778 265 A CB -0.331 18.714 19.000 0.075 0.000 0.907 265 A HN 0.507 nan 8.150 nan 0.000 0.507 266 L N 4.254 125.501 121.223 0.041 0.000 2.422 266 L HA 0.387 4.729 4.340 0.003 0.000 0.263 266 L C -0.706 176.182 176.870 0.030 0.000 1.372 266 L CA -0.062 54.797 54.840 0.033 0.000 0.857 266 L CB 0.499 42.579 42.059 0.034 0.000 1.024 266 L HN 0.651 nan 8.230 nan 0.000 0.507 267 I N 4.388 124.974 120.570 0.027 0.000 2.618 267 I HA 0.205 4.377 4.170 0.003 0.000 0.284 267 I C -1.712 174.418 176.117 0.022 0.000 1.146 267 I CA -1.282 60.033 61.300 0.024 0.000 1.425 267 I CB 0.529 38.541 38.000 0.022 0.000 1.383 267 I HN 0.409 nan 8.210 nan 0.000 0.562 268 P HA 0.225 nan 4.420 nan 0.000 0.286 268 P C 0.699 178.009 177.300 0.017 0.000 1.269 268 P CA 0.120 63.232 63.100 0.021 0.000 0.787 268 P CB 1.422 33.135 31.700 0.021 0.000 0.920 269 G N 3.105 111.915 108.800 0.016 0.000 2.640 269 G HA2 -0.254 3.708 3.960 0.003 0.000 0.226 269 G HA3 -0.254 3.708 3.960 0.003 0.000 0.226 269 G C 0.180 175.087 174.900 0.011 0.000 1.222 269 G CA -0.081 45.026 45.100 0.011 0.000 0.729 269 G HN 0.585 nan 8.290 nan 0.000 0.516 270 K N 2.364 122.771 120.400 0.012 0.000 2.180 270 K HA 0.436 4.758 4.320 0.003 0.000 0.251 270 K C -1.946 174.660 176.600 0.011 0.000 1.014 270 K CA -0.891 55.402 56.287 0.011 0.000 0.913 270 K CB 0.597 33.104 32.500 0.011 0.000 1.008 270 K HN 0.298 nan 8.250 nan 0.000 0.490 271 P HA 0.045 nan 4.420 nan 0.000 0.274 271 P C -1.116 176.189 177.300 0.007 0.000 1.256 271 P CA -0.437 62.667 63.100 0.008 0.000 0.795 271 P CB 0.434 32.137 31.700 0.004 0.000 1.038 272 A N 2.197 125.020 122.820 0.006 0.000 2.444 272 A HA 0.355 4.677 4.320 0.003 0.000 0.273 272 A C -1.901 175.681 177.584 -0.003 0.000 1.136 272 A CA -1.266 50.774 52.037 0.005 0.000 0.799 272 A CB -1.140 17.863 19.000 0.004 0.000 1.081 272 A HN 0.382 nan 8.150 nan 0.000 0.509 273 P HA 0.086 nan 4.420 nan 0.000 0.267 273 P C -0.254 177.029 177.300 -0.029 0.000 1.209 273 P CA 0.085 63.180 63.100 -0.008 0.000 0.763 273 P CB 0.686 32.389 31.700 0.003 0.000 0.816 274 V N 5.998 125.889 119.914 -0.037 0.000 2.421 274 V HA -0.030 4.092 4.120 0.003 0.000 0.271 274 V C 1.729 177.764 176.094 -0.099 0.000 1.031 274 V CA 0.665 62.926 62.300 -0.065 0.000 1.032 274 V CB -0.242 31.550 31.823 -0.051 0.000 1.009 274 V HN 0.511 nan 8.190 nan 0.000 0.477 275 L N 5.396 126.516 121.223 -0.171 0.000 2.672 275 L HA 0.424 4.765 4.340 0.003 0.000 0.236 275 L C 0.388 177.001 176.870 -0.428 0.000 1.092 275 L CA 0.434 55.102 54.840 -0.286 0.000 0.887 275 L CB 0.441 42.281 42.059 -0.365 0.000 1.168 275 L HN 0.449 nan 8.230 nan 0.000 0.502 276 I N 0.732 121.091 120.570 -0.350 0.000 2.437 276 I HA 0.151 4.323 4.170 0.003 0.000 0.279 276 I C 0.327 176.354 176.117 -0.151 0.000 1.028 276 I CA -0.384 60.747 61.300 -0.282 0.000 1.142 276 I CB 1.653 39.482 38.000 -0.284 0.000 1.266 276 I HN 0.035 nan 8.210 nan 0.000 0.461 277 T N 0.119 114.602 114.554 -0.117 0.000 2.828 277 T HA 0.135 4.487 4.350 0.003 0.000 0.290 277 T C 1.019 175.681 174.700 -0.065 0.000 1.019 277 T CA -0.448 61.606 62.100 -0.076 0.000 1.031 277 T CB 1.730 70.559 68.868 -0.066 0.000 1.001 277 T HN 0.662 nan 8.240 nan 0.000 0.531 278 E N 0.122 120.297 120.200 -0.042 0.000 2.153 278 E HA -0.182 4.170 4.350 0.003 0.000 0.194 278 E C 1.837 178.369 176.600 -0.112 0.000 0.988 278 E CA 0.980 57.359 56.400 -0.034 0.000 0.811 278 E CB 0.011 29.725 29.700 0.024 0.000 0.746 278 E HN 0.668 nan 8.360 nan 0.000 0.466 279 E N -0.265 119.879 120.200 -0.094 0.000 2.265 279 E HA -0.179 4.172 4.350 0.003 0.000 0.196 279 E C 1.859 178.393 176.600 -0.109 0.000 0.996 279 E CA 0.969 57.304 56.400 -0.108 0.000 0.832 279 E CB -0.038 29.619 29.700 -0.072 0.000 0.756 279 E HN 0.493 nan 8.360 nan 0.000 0.491 280 M N -0.381 119.163 119.600 -0.093 0.000 2.357 280 M HA -0.050 4.431 4.480 0.003 0.000 0.266 280 M C 2.347 178.600 176.300 -0.077 0.000 1.095 280 M CA 0.431 55.685 55.300 -0.076 0.000 1.156 280 M CB 0.102 32.661 32.600 -0.068 0.000 1.365 280 M HN -0.118 nan 8.290 nan 0.000 0.447 281 V N 0.035 119.900 119.914 -0.082 0.000 2.392 281 V HA -0.286 3.836 4.120 0.003 0.000 0.249 281 V C 2.444 178.478 176.094 -0.101 0.000 1.059 281 V CA 2.365 64.638 62.300 -0.046 0.000 1.051 281 V CB -0.939 30.899 31.823 0.024 0.000 0.658 281 V HN 0.544 nan 8.190 nan 0.000 0.455 282 T N -0.711 113.664 114.554 -0.298 0.000 2.857 282 T HA -0.103 4.248 4.350 0.003 0.000 0.266 282 T C 1.167 175.774 174.700 -0.155 0.000 1.048 282 T CA 0.868 62.720 62.100 -0.413 0.000 1.139 282 T CB -0.193 68.265 68.868 -0.683 0.000 0.874 282 T HN 0.476 nan 8.240 nan 0.000 0.455 283 K N 1.355 121.688 120.400 -0.112 0.000 3.006 283 K HA 0.357 4.678 4.320 0.003 0.000 0.265 283 K C -0.448 176.136 176.600 -0.027 0.000 1.279 283 K CA -0.039 56.214 56.287 -0.057 0.000 1.229 283 K CB -0.099 32.370 32.500 -0.051 0.000 1.555 283 K HN 0.352 nan 8.250 nan 0.000 0.300 284 M N 0.641 120.234 119.600 -0.012 0.000 2.465 284 M HA 0.194 4.676 4.480 0.003 0.000 0.284 284 M C -1.388 174.929 176.300 0.029 0.000 1.212 284 M CA -0.742 54.565 55.300 0.011 0.000 0.910 284 M CB 2.163 34.772 32.600 0.016 0.000 1.725 284 M HN -0.029 nan 8.290 nan 0.000 0.477 285 K N 3.535 123.956 120.400 0.036 0.000 2.447 285 K HA 0.192 4.514 4.320 0.003 0.000 0.281 285 K C -2.495 174.143 176.600 0.063 0.000 1.031 285 K CA -1.059 55.257 56.287 0.048 0.000 1.019 285 K CB -0.252 32.283 32.500 0.059 0.000 0.918 285 K HN 0.232 nan 8.250 nan 0.000 0.476 286 P HA -0.016 nan 4.420 nan 0.000 0.268 286 P C 0.615 177.951 177.300 0.060 0.000 1.204 286 P CA 0.464 63.598 63.100 0.056 0.000 0.768 286 P CB 0.865 32.588 31.700 0.040 0.000 0.842 287 G N 1.171 110.013 108.800 0.069 0.000 2.176 287 G HA2 -0.218 3.744 3.960 0.003 0.000 0.232 287 G HA3 -0.218 3.744 3.960 0.003 0.000 0.232 287 G C 0.483 175.506 174.900 0.205 0.000 0.986 287 G CA -0.107 45.043 45.100 0.083 0.000 0.643 287 G HN 0.572 nan 8.290 nan 0.000 0.522 288 S N -0.732 115.077 115.700 0.182 0.000 2.600 288 S HA 0.601 5.073 4.470 0.003 0.000 0.265 288 S C 0.423 175.118 174.600 0.158 0.000 1.325 288 S CA 0.167 58.478 58.200 0.184 0.000 1.002 288 S CB 1.893 65.151 63.200 0.097 0.000 0.921 288 S HN 0.855 nan 8.310 nan 0.000 0.554 289 V N 2.378 122.357 119.914 0.107 0.000 2.735 289 V HA 0.527 4.648 4.120 0.003 0.000 0.310 289 V C -0.573 175.548 176.094 0.045 0.000 1.061 289 V CA -0.596 61.757 62.300 0.089 0.000 0.913 289 V CB 1.630 33.523 31.823 0.116 0.000 1.005 289 V HN 0.707 nan 8.190 nan 0.000 0.428 290 I N 4.830 125.430 120.570 0.049 0.000 2.389 290 I HA 0.429 4.601 4.170 0.003 0.000 0.288 290 I C -0.821 175.320 176.117 0.040 0.000 0.999 290 I CA -0.500 60.826 61.300 0.044 0.000 1.129 290 I CB 1.727 39.748 38.000 0.034 0.000 1.288 290 I HN 0.341 nan 8.210 nan 0.000 0.444 291 I N 5.206 125.807 120.570 0.051 0.000 2.315 291 I HA 0.211 4.383 4.170 0.003 0.000 0.291 291 I C -0.187 175.959 176.117 0.048 0.000 1.006 291 I CA -0.039 61.291 61.300 0.051 0.000 1.265 291 I CB 1.027 39.067 38.000 0.066 0.000 1.387 291 I HN 0.510 nan 8.210 nan 0.000 0.475 292 D N 7.120 127.537 120.400 0.028 0.000 2.472 292 D HA 0.279 4.921 4.640 0.003 0.000 0.234 292 D C 1.021 177.340 176.300 0.032 0.000 1.088 292 D CA -0.328 53.687 54.000 0.025 0.000 0.882 292 D CB 1.094 41.895 40.800 0.003 0.000 1.037 292 D HN 0.389 nan 8.370 nan 0.000 0.520 293 L N 1.885 123.135 121.223 0.045 0.000 2.217 293 L HA 0.003 4.344 4.340 0.003 0.000 0.211 293 L C 2.061 178.954 176.870 0.038 0.000 1.107 293 L CA 0.624 55.492 54.840 0.047 0.000 0.783 293 L CB -0.088 42.002 42.059 0.052 0.000 0.919 293 L HN 0.333 nan 8.230 nan 0.000 0.442 294 A N -0.614 122.225 122.820 0.032 0.000 2.276 294 A HA 0.026 4.348 4.320 0.003 0.000 0.212 294 A C 2.154 179.749 177.584 0.017 0.000 1.230 294 A CA 0.283 52.335 52.037 0.025 0.000 0.844 294 A CB -0.422 18.591 19.000 0.022 0.000 0.860 294 A HN 0.167 nan 8.150 nan 0.000 0.486 295 V N 0.151 120.074 119.914 0.016 0.000 2.380 295 V HA -0.301 3.821 4.120 0.003 0.000 0.251 295 V C 2.095 178.195 176.094 0.010 0.000 1.063 295 V CA 2.853 65.157 62.300 0.007 0.000 1.055 295 V CB -0.368 31.457 31.823 0.003 0.000 0.657 295 V HN 0.771 nan 8.190 nan 0.000 0.455 296 E N -0.062 120.149 120.200 0.017 0.000 2.216 296 E HA 0.050 4.401 4.350 0.003 0.000 0.192 296 E C 2.074 178.685 176.600 0.018 0.000 0.988 296 E CA 0.952 57.364 56.400 0.019 0.000 0.834 296 E CB -0.286 29.429 29.700 0.026 0.000 0.772 296 E HN 0.669 nan 8.360 nan 0.000 0.479 297 A N 0.067 122.898 122.820 0.019 0.000 2.208 297 A HA 0.261 4.583 4.320 0.003 0.000 0.209 297 A C 1.676 179.266 177.584 0.010 0.000 1.161 297 A CA 1.069 53.116 52.037 0.017 0.000 0.782 297 A CB 0.030 19.042 19.000 0.020 0.000 0.816 297 A HN 0.364 nan 8.150 nan 0.000 0.477 298 G N -2.822 105.981 108.800 0.006 0.000 3.006 298 G HA2 0.416 4.377 3.960 0.003 0.000 0.195 298 G HA3 0.416 4.377 3.960 0.003 0.000 0.195 298 G C 1.044 175.941 174.900 -0.005 0.000 1.034 298 G CA 0.463 45.564 45.100 0.000 0.000 0.807 298 G HN 2.200 nan 8.290 nan 0.000 0.469 299 G N -0.243 108.554 108.800 -0.004 0.000 2.895 299 G HA2 -0.056 3.906 3.960 0.003 0.000 0.686 299 G HA3 -0.056 3.906 3.960 0.003 0.000 0.686 299 G C 0.183 175.069 174.900 -0.023 0.000 1.108 299 G CA 0.394 45.488 45.100 -0.011 0.000 0.761 299 G HN 0.812 nan 8.290 nan 0.000 0.611 300 N N -0.568 118.113 118.700 -0.032 0.000 2.457 300 N HA 0.091 4.833 4.740 0.003 0.000 0.180 300 N C 0.829 176.277 175.510 -0.102 0.000 1.050 300 N CA 0.887 53.897 53.050 -0.067 0.000 0.906 300 N CB 0.454 38.895 38.487 -0.076 0.000 0.968 300 N HN 0.646 nan 8.380 nan 0.000 0.445 301 C N 2.003 121.259 119.300 -0.074 0.000 2.301 301 C HA 0.385 4.846 4.460 0.003 0.000 0.323 301 C C -1.675 173.291 174.990 -0.039 0.000 1.265 301 C CA -2.052 56.925 59.018 -0.069 0.000 1.503 301 C CB 0.977 28.680 27.740 -0.060 0.000 2.195 301 C HN 0.236 nan 8.230 nan 0.000 0.477 302 P HA 0.030 nan 4.420 nan 0.000 0.245 302 P C 0.913 178.206 177.300 -0.012 0.000 1.212 302 P CA 0.631 63.718 63.100 -0.021 0.000 0.774 302 P CB 0.101 31.789 31.700 -0.020 0.000 0.999 303 L N -0.009 121.209 121.223 -0.008 0.000 2.478 303 L HA 0.014 4.355 4.340 0.003 0.000 0.223 303 L C 1.329 178.193 176.870 -0.010 0.000 1.140 303 L CA 0.616 55.455 54.840 -0.002 0.000 0.842 303 L CB -0.985 41.083 42.059 0.014 0.000 0.953 303 L HN -0.028 nan 8.230 nan 0.000 0.452 304 S N -0.179 115.513 115.700 -0.014 0.000 2.510 304 S HA 0.249 4.721 4.470 0.003 0.000 0.279 304 S C 0.005 174.594 174.600 -0.019 0.000 1.284 304 S CA -0.575 57.613 58.200 -0.020 0.000 1.059 304 S CB 0.498 63.686 63.200 -0.020 0.000 0.901 304 S HN 0.224 nan 8.310 nan 0.000 0.491 305 E N 3.314 123.499 120.200 -0.025 0.000 2.145 305 E HA 0.323 4.675 4.350 0.003 0.000 0.270 305 E C -2.643 173.943 176.600 -0.024 0.000 0.906 305 E CA -2.557 53.831 56.400 -0.021 0.000 0.761 305 E CB 1.218 30.907 29.700 -0.020 0.000 1.116 305 E HN 0.437 nan 8.360 nan 0.000 0.408 306 P HA -0.091 nan 4.420 nan 0.000 0.260 306 P C 0.594 177.893 177.300 -0.001 0.000 1.172 306 P CA 1.063 64.161 63.100 -0.003 0.000 0.760 306 P CB 0.363 32.066 31.700 0.006 0.000 0.773 307 G N 1.583 110.387 108.800 0.007 0.000 2.153 307 G HA2 -0.234 3.728 3.960 0.003 0.000 0.252 307 G HA3 -0.234 3.728 3.960 0.003 0.000 0.252 307 G C -0.131 174.775 174.900 0.010 0.000 0.994 307 G CA 0.451 45.571 45.100 0.032 0.000 0.698 307 G HN 0.761 nan 8.290 nan 0.000 0.521 308 K N -1.127 119.242 120.400 -0.052 0.000 2.575 308 K HA 0.628 4.949 4.320 0.003 0.000 0.279 308 K C -0.966 175.567 176.600 -0.112 0.000 0.969 308 K CA -1.326 54.924 56.287 -0.061 0.000 0.868 308 K CB 1.236 33.723 32.500 -0.022 0.000 1.457 308 K HN 0.167 nan 8.250 nan 0.000 0.426 309 I N 2.454 122.972 120.570 -0.087 0.000 2.313 309 I HA 0.132 4.303 4.170 0.003 0.000 0.286 309 I C -0.135 175.962 176.117 -0.033 0.000 1.091 309 I CA -0.985 60.270 61.300 -0.076 0.000 1.216 309 I CB 1.253 39.228 38.000 -0.043 0.000 1.434 309 I HN 0.266 nan 8.210 nan 0.000 0.487 310 V N 6.676 126.569 119.914 -0.034 0.000 2.924 310 V HA 0.246 4.368 4.120 0.003 0.000 0.305 310 V C 0.315 176.402 176.094 -0.013 0.000 1.073 310 V CA -0.337 61.950 62.300 -0.022 0.000 1.098 310 V CB 1.688 33.497 31.823 -0.023 0.000 1.000 310 V HN 0.374 nan 8.190 nan 0.000 0.484 311 V N 3.928 123.833 119.914 -0.016 0.000 2.577 311 V HA 0.642 4.764 4.120 0.003 0.000 0.303 311 V C -0.353 175.715 176.094 -0.044 0.000 1.042 311 V CA -0.823 61.469 62.300 -0.013 0.000 0.872 311 V CB 1.645 33.465 31.823 -0.007 0.000 0.998 311 V HN 0.901 nan 8.190 nan 0.000 0.423 312 K N 2.287 122.659 120.400 -0.047 0.000 2.557 312 K HA 0.452 4.774 4.320 0.003 0.000 0.257 312 K C -0.434 176.105 176.600 -0.101 0.000 0.933 312 K CA -0.676 55.513 56.287 -0.164 0.000 0.820 312 K CB 1.061 33.429 32.500 -0.220 0.000 1.330 312 K HN 0.902 nan 8.250 nan 0.000 0.432 313 H N 1.323 120.394 119.070 0.002 0.000 2.820 313 H HA -0.210 4.348 4.556 0.003 0.000 0.295 313 H C 0.720 176.053 175.328 0.008 0.000 1.187 313 H CA 1.497 57.546 56.048 0.003 0.000 1.144 313 H CB -1.468 28.294 29.762 0.001 0.000 1.354 313 H HN 1.147 nan 8.280 nan 0.000 0.395 314 G N -1.409 107.430 108.800 0.064 0.000 2.253 314 G HA2 -0.343 3.619 3.960 0.003 0.000 0.251 314 G HA3 -0.343 3.619 3.960 0.003 0.000 0.251 314 G C 0.319 175.254 174.900 0.060 0.000 0.998 314 G CA 0.252 45.385 45.100 0.054 0.000 0.621 314 G HN 0.495 nan 8.290 nan 0.000 0.524 315 V N 2.192 122.150 119.914 0.074 0.000 2.383 315 V HA 0.382 4.503 4.120 0.003 0.000 0.275 315 V C 0.821 176.949 176.094 0.058 0.000 1.036 315 V CA -0.735 61.609 62.300 0.075 0.000 0.889 315 V CB 1.467 33.339 31.823 0.082 0.000 0.985 315 V HN 0.321 nan 8.190 nan 0.000 0.459 316 K N 4.830 125.268 120.400 0.063 0.000 2.448 316 K HA 0.378 4.700 4.320 0.003 0.000 0.278 316 K C -0.576 176.048 176.600 0.039 0.000 1.009 316 K CA 0.208 56.525 56.287 0.050 0.000 0.995 316 K CB 0.595 33.137 32.500 0.070 0.000 0.917 316 K HN 0.558 nan 8.250 nan 0.000 0.481 317 I N 3.708 124.287 120.570 0.015 0.000 2.495 317 I HA 0.117 4.288 4.170 0.003 0.000 0.277 317 I C -0.625 175.472 176.117 -0.033 0.000 1.045 317 I CA -0.879 60.421 61.300 0.000 0.000 1.135 317 I CB 1.456 39.456 38.000 -0.000 0.000 1.241 317 I HN 0.182 nan 8.210 nan 0.000 0.469 318 V N 4.430 124.319 119.914 -0.043 0.000 2.498 318 V HA 0.519 4.641 4.120 0.003 0.000 0.279 318 V C 0.922 176.931 176.094 -0.142 0.000 1.048 318 V CA -0.179 62.042 62.300 -0.132 0.000 0.967 318 V CB 1.286 33.050 31.823 -0.099 0.000 0.988 318 V HN 0.907 nan 8.190 nan 0.000 0.473 319 G N 3.174 111.838 108.800 -0.227 0.000 4.566 319 G HA2 0.246 4.208 3.960 0.003 0.000 0.276 319 G HA3 0.246 4.208 3.960 0.003 0.000 0.276 319 G C -0.191 174.640 174.900 -0.115 0.000 1.248 319 G CA -0.470 44.557 45.100 -0.122 0.000 0.858 319 G HN 0.676 nan 8.290 nan 0.000 0.549 320 H N 1.396 120.472 119.070 0.010 0.000 2.815 320 H HA 0.186 4.743 4.556 0.003 0.000 0.350 320 H C 0.915 176.245 175.328 0.002 0.000 1.080 320 H CA 0.659 56.709 56.048 0.003 0.000 1.433 320 H CB 1.237 30.997 29.762 -0.004 0.000 1.432 320 H HN 0.414 nan 8.280 nan 0.000 0.592 321 T N 0.201 114.836 114.554 0.135 0.000 2.909 321 T HA 0.082 4.433 4.350 0.003 0.000 0.289 321 T C 0.664 175.395 174.700 0.052 0.000 1.005 321 T CA -0.937 61.206 62.100 0.071 0.000 1.084 321 T CB 0.742 69.639 68.868 0.048 0.000 0.975 321 T HN 0.667 nan 8.240 nan 0.000 0.509 322 N N 1.366 120.085 118.700 0.031 0.000 2.726 322 N HA -0.153 4.588 4.740 0.003 0.000 0.253 322 N C 0.603 176.112 175.510 -0.001 0.000 1.059 322 N CA 0.738 53.791 53.050 0.006 0.000 0.701 322 N CB -1.607 36.876 38.487 -0.007 0.000 0.899 322 N HN 0.560 nan 8.380 nan 0.000 0.548 323 V N 0.727 120.649 119.914 0.015 0.000 2.343 323 V HA -0.145 3.977 4.120 0.003 0.000 0.247 323 V C -0.462 175.631 176.094 -0.000 0.000 1.051 323 V CA 2.188 64.495 62.300 0.012 0.000 1.036 323 V CB -0.930 30.915 31.823 0.037 0.000 0.654 323 V HN 0.390 nan 8.190 nan 0.000 0.451 324 P HA -0.174 nan 4.420 nan 0.000 0.217 324 P C 2.027 179.315 177.300 -0.020 0.000 1.148 324 P CA 1.958 65.057 63.100 -0.003 0.000 0.828 324 P CB -0.104 31.590 31.700 -0.009 0.000 0.783 325 S N -1.165 114.513 115.700 -0.037 0.000 2.474 325 S HA -0.101 4.371 4.470 0.003 0.000 0.235 325 S C 1.749 176.319 174.600 -0.049 0.000 0.997 325 S CA 0.773 58.944 58.200 -0.049 0.000 0.949 325 S CB -0.568 62.599 63.200 -0.055 0.000 0.766 325 S HN 0.069 nan 8.310 nan 0.000 0.517 326 R N 0.122 120.591 120.500 -0.051 0.000 2.189 326 R HA 0.041 4.383 4.340 0.003 0.000 0.223 326 R C 0.587 176.868 176.300 -0.030 0.000 1.092 326 R CA 0.953 57.013 56.100 -0.067 0.000 0.989 326 R CB 0.024 30.263 30.300 -0.101 0.000 0.876 326 R HN 0.297 nan 8.270 nan 0.000 0.457 327 V N 0.009 119.920 119.914 -0.006 0.000 2.843 327 V HA 0.274 4.395 4.120 0.003 0.000 0.366 327 V C 1.175 177.260 176.094 -0.016 0.000 1.283 327 V CA -0.013 62.289 62.300 0.004 0.000 1.303 327 V CB 0.448 32.288 31.823 0.030 0.000 1.418 327 V HN 0.175 nan 8.190 nan 0.000 0.598 328 A N 1.249 124.052 122.820 -0.027 0.000 1.986 328 A HA -0.127 4.195 4.320 0.003 0.000 0.220 328 A C 2.328 179.896 177.584 -0.027 0.000 1.171 328 A CA 2.305 54.321 52.037 -0.035 0.000 0.640 328 A CB -0.163 18.811 19.000 -0.043 0.000 0.811 328 A HN 0.805 nan 8.150 nan 0.000 0.451 329 A N -1.017 121.789 122.820 -0.023 0.000 1.970 329 A HA -0.063 4.258 4.320 0.003 0.000 0.216 329 A C 1.839 179.412 177.584 -0.018 0.000 1.170 329 A CA 1.648 53.674 52.037 -0.018 0.000 0.645 329 A CB -0.273 18.716 19.000 -0.018 0.000 0.816 329 A HN 0.417 nan 8.150 nan 0.000 0.447 330 D N -0.446 119.938 120.400 -0.027 0.000 2.216 330 D HA 0.149 4.791 4.640 0.003 0.000 0.208 330 D C 2.253 178.544 176.300 -0.015 0.000 0.960 330 D CA 1.095 55.075 54.000 -0.033 0.000 0.861 330 D CB -0.111 40.648 40.800 -0.069 0.000 0.985 330 D HN 0.324 nan 8.370 nan 0.000 0.493 331 A N 0.552 123.367 122.820 -0.007 0.000 1.883 331 A HA -0.172 4.150 4.320 0.003 0.000 0.217 331 A C 2.416 180.032 177.584 0.053 0.000 1.186 331 A CA 1.986 54.035 52.037 0.020 0.000 0.624 331 A CB -0.625 18.379 19.000 0.006 0.000 0.822 331 A HN 0.165 nan 8.150 nan 0.000 0.444 332 S N 0.243 115.957 115.700 0.025 0.000 2.353 332 S HA -0.102 4.370 4.470 0.003 0.000 0.222 332 S C -0.192 174.458 174.600 0.083 0.000 1.035 332 S CA 1.659 59.883 58.200 0.039 0.000 1.025 332 S CB -1.208 61.994 63.200 0.003 0.000 0.902 332 S HN 0.608 nan 8.310 nan 0.000 0.440 333 P HA -0.055 nan 4.420 nan 0.000 0.218 333 P C 1.376 178.706 177.300 0.050 0.000 1.149 333 P CA 0.959 64.093 63.100 0.055 0.000 0.817 333 P CB -0.217 31.502 31.700 0.031 0.000 0.785 334 L N -2.080 119.169 121.223 0.043 0.000 2.027 334 L HA -0.119 4.223 4.340 0.003 0.000 0.206 334 L C 2.716 179.592 176.870 0.010 0.000 1.074 334 L CA 1.428 56.278 54.840 0.016 0.000 0.745 334 L CB -1.125 40.937 42.059 0.005 0.000 0.898 334 L HN -0.108 nan 8.230 nan 0.000 0.433 335 F N 1.030 120.935 119.950 -0.075 0.000 2.126 335 F HA -0.263 4.266 4.527 0.003 0.000 0.299 335 F C 2.513 178.221 175.800 -0.153 0.000 1.096 335 F CA 1.528 59.464 58.000 -0.107 0.000 1.255 335 F CB -0.058 38.888 39.000 -0.090 0.000 0.997 335 F HN 0.011 nan 8.300 nan 0.000 0.479 336 A N -0.442 122.459 122.820 0.135 0.000 1.930 336 A HA -0.209 4.113 4.320 0.003 0.000 0.217 336 A C 2.158 179.683 177.584 -0.099 0.000 1.175 336 A CA 1.739 53.795 52.037 0.032 0.000 0.627 336 A CB -0.685 18.412 19.000 0.161 0.000 0.815 336 A HN 0.438 nan 8.150 nan 0.000 0.443 337 K N -0.013 120.357 120.400 -0.050 0.000 2.155 337 K HA -0.102 4.220 4.320 0.003 0.000 0.203 337 K C 1.665 178.191 176.600 -0.123 0.000 1.052 337 K CA 1.410 57.668 56.287 -0.049 0.000 0.948 337 K CB -0.270 32.220 32.500 -0.018 0.000 0.728 337 K HN 0.628 nan 8.250 nan 0.000 0.448 338 N N 0.444 119.018 118.700 -0.210 0.000 2.069 338 N HA -0.181 4.561 4.740 0.003 0.000 0.191 338 N C 1.665 176.997 175.510 -0.297 0.000 1.031 338 N CA 1.610 54.497 53.050 -0.272 0.000 0.852 338 N CB -0.123 38.107 38.487 -0.428 0.000 1.018 338 N HN 0.093 nan 8.380 nan 0.000 0.423 339 L N 0.193 121.117 121.223 -0.499 0.000 2.017 339 L HA -0.147 4.194 4.340 0.003 0.000 0.208 339 L C 2.313 178.969 176.870 -0.357 0.000 1.073 339 L CA 0.716 55.143 54.840 -0.687 0.000 0.745 339 L CB -0.530 40.537 42.059 -1.654 0.000 0.894 339 L HN 0.241 nan 8.230 nan 0.000 0.432 340 L N 0.413 121.498 121.223 -0.230 0.000 2.083 340 L HA -0.182 4.159 4.340 0.003 0.000 0.209 340 L C 2.192 179.119 176.870 0.095 0.000 1.083 340 L CA 1.764 56.702 54.840 0.163 0.000 0.752 340 L CB -0.748 41.445 42.059 0.223 0.000 0.899 340 L HN 0.248 nan 8.230 nan 0.000 0.433 341 N N -1.037 117.680 118.700 0.029 0.000 2.270 341 N HA -0.185 4.557 4.740 0.003 0.000 0.181 341 N C 1.686 177.236 175.510 0.068 0.000 1.016 341 N CA 1.359 54.428 53.050 0.031 0.000 0.870 341 N CB -0.471 38.018 38.487 0.004 0.000 0.979 341 N HN 0.465 nan 8.380 nan 0.000 0.431 342 F N 0.823 120.730 119.950 -0.072 0.000 2.293 342 F HA 0.083 4.611 4.527 0.003 0.000 0.297 342 F C 1.896 177.729 175.800 0.053 0.000 1.089 342 F CA 0.432 58.408 58.000 -0.040 0.000 1.377 342 F CB -0.114 38.820 39.000 -0.111 0.000 1.051 342 F HN -0.070 nan 8.300 nan 0.000 0.511 343 L N -0.260 120.961 121.223 -0.004 0.000 2.102 343 L HA -0.017 4.324 4.340 0.003 0.000 0.202 343 L C 2.302 179.188 176.870 0.028 0.000 1.076 343 L CA 2.048 56.900 54.840 0.019 0.000 0.761 343 L CB -1.170 41.059 42.059 0.284 0.000 0.921 343 L HN 0.084 nan 8.230 nan 0.000 0.444 344 T N 0.882 115.464 114.554 0.047 0.000 2.620 344 T HA -0.178 4.174 4.350 0.003 0.000 0.267 344 T C -0.427 174.231 174.700 -0.069 0.000 1.044 344 T CA 2.278 64.397 62.100 0.030 0.000 1.161 344 T CB -1.416 67.471 68.868 0.032 0.000 0.862 344 T HN 0.300 nan 8.240 nan 0.000 0.438 345 P HA -0.115 nan 4.420 nan 0.000 0.217 345 P C 0.935 177.985 177.300 -0.416 0.000 1.148 345 P CA 1.145 64.027 63.100 -0.364 0.000 0.828 345 P CB -0.119 31.232 31.700 -0.583 0.000 0.783 346 H N -2.249 116.766 119.070 -0.092 0.000 2.517 346 H HA 0.222 4.780 4.556 0.003 0.000 0.282 346 H C 0.047 175.362 175.328 -0.021 0.000 1.023 346 H CA -0.038 55.963 56.048 -0.078 0.000 1.169 346 H CB 0.157 29.831 29.762 -0.147 0.000 1.454 346 H HN -0.008 nan 8.280 nan 0.000 0.556 347 V N 2.530 122.486 119.914 0.071 0.000 2.334 347 V HA -0.031 4.091 4.120 0.003 0.000 0.267 347 V C 1.160 177.257 176.094 0.006 0.000 1.040 347 V CA -0.212 62.123 62.300 0.058 0.000 0.866 347 V CB 1.385 33.266 31.823 0.097 0.000 1.019 347 V HN 0.241 nan 8.190 nan 0.000 0.468 348 D N 4.104 124.502 120.400 -0.004 0.000 2.075 348 D HA -0.172 4.469 4.640 0.003 0.000 0.196 348 D C 1.493 177.774 176.300 -0.032 0.000 0.985 348 D CA 1.142 55.133 54.000 -0.015 0.000 0.834 348 D CB -0.030 40.764 40.800 -0.010 0.000 0.987 348 D HN 0.557 nan 8.370 nan 0.000 0.452 349 K N -0.311 120.058 120.400 -0.052 0.000 3.356 349 K HA -0.236 4.086 4.320 0.003 0.000 0.270 349 K C -0.571 176.003 176.600 -0.044 0.000 0.901 349 K CA 0.701 56.950 56.287 -0.065 0.000 0.688 349 K CB -0.950 31.497 32.500 -0.088 0.000 1.460 349 K HN 0.251 nan 8.250 nan 0.000 0.458 350 D N -0.736 119.644 120.400 -0.035 0.000 2.305 350 D HA -0.008 4.634 4.640 0.003 0.000 0.206 350 D C 0.692 176.972 176.300 -0.033 0.000 0.974 350 D CA 1.007 54.990 54.000 -0.029 0.000 0.871 350 D CB 0.545 41.332 40.800 -0.021 0.000 0.947 350 D HN 0.416 nan 8.370 nan 0.000 0.516 351 T N -0.588 113.943 114.554 -0.039 0.000 2.886 351 T HA 0.326 4.678 4.350 0.003 0.000 0.292 351 T C -0.766 173.895 174.700 -0.065 0.000 1.012 351 T CA -0.917 61.157 62.100 -0.043 0.000 0.982 351 T CB 1.021 69.870 68.868 -0.031 0.000 1.018 351 T HN -0.354 nan 8.240 nan 0.000 0.451 352 K N 3.729 124.082 120.400 -0.078 0.000 1.981 352 K HA 0.256 4.578 4.320 0.003 0.000 0.220 352 K C -0.050 176.477 176.600 -0.122 0.000 1.176 352 K CA 0.187 56.402 56.287 -0.121 0.000 1.181 352 K CB -0.645 31.787 32.500 -0.114 0.000 1.218 352 K HN 0.723 nan 8.250 nan 0.000 0.260 353 T N -1.084 113.397 114.554 -0.121 0.000 3.105 353 T HA 0.292 4.643 4.350 0.003 0.000 0.321 353 T C -0.879 173.787 174.700 -0.057 0.000 1.135 353 T CA -1.003 61.052 62.100 -0.076 0.000 1.053 353 T CB 0.797 69.645 68.868 -0.034 0.000 1.133 353 T HN 0.272 nan 8.240 nan 0.000 0.463 354 L N 3.294 124.512 121.223 -0.009 0.000 2.290 354 L HA 0.773 5.115 4.340 0.003 0.000 0.284 354 L C -1.210 175.694 176.870 0.057 0.000 1.078 354 L CA -0.480 54.401 54.840 0.068 0.000 0.815 354 L CB 0.500 42.658 42.059 0.165 0.000 1.162 354 L HN 0.669 nan 8.230 nan 0.000 0.435 355 V N 6.579 126.528 119.914 0.059 0.000 2.447 355 V HA 0.340 4.461 4.120 0.003 0.000 0.292 355 V C 0.012 176.132 176.094 0.043 0.000 1.021 355 V CA -0.570 61.758 62.300 0.047 0.000 0.850 355 V CB 1.608 33.454 31.823 0.038 0.000 1.005 355 V HN 0.729 nan 8.190 nan 0.000 0.426 356 M N 4.062 123.649 119.600 -0.023 0.000 2.135 356 M HA 0.324 4.805 4.480 0.003 0.000 0.345 356 M C 0.094 176.340 176.300 -0.091 0.000 1.340 356 M CA -0.187 54.990 55.300 -0.205 0.000 1.162 356 M CB 0.584 33.072 32.600 -0.187 0.000 1.570 356 M HN 0.572 nan 8.290 nan 0.000 0.454 357 K N 3.095 123.495 120.400 0.000 0.000 2.412 357 K HA 0.121 4.443 4.320 0.003 0.000 0.281 357 K C 0.649 177.274 176.600 0.042 0.000 1.027 357 K CA -0.045 56.286 56.287 0.073 0.000 0.989 357 K CB 0.667 33.263 32.500 0.160 0.000 0.935 357 K HN 0.702 nan 8.250 nan 0.000 0.475 358 L N 3.383 124.633 121.223 0.046 0.000 2.209 358 L HA -0.041 4.301 4.340 0.003 0.000 0.207 358 L C 1.503 178.408 176.870 0.059 0.000 1.094 358 L CA 0.662 55.532 54.840 0.052 0.000 0.790 358 L CB -0.142 41.941 42.059 0.041 0.000 0.932 358 L HN 0.700 nan 8.230 nan 0.000 0.447 359 E N -0.147 120.087 120.200 0.056 0.000 2.265 359 E HA -0.146 4.206 4.350 0.003 0.000 0.196 359 E C 0.605 177.246 176.600 0.068 0.000 0.996 359 E CA 0.414 56.845 56.400 0.052 0.000 0.832 359 E CB -0.157 29.568 29.700 0.042 0.000 0.756 359 E HN 0.207 nan 8.360 nan 0.000 0.491 360 D N 0.804 121.262 120.400 0.097 0.000 2.434 360 D HA -0.087 4.555 4.640 0.003 0.000 0.252 360 D C 0.712 177.088 176.300 0.127 0.000 1.185 360 D CA 0.350 54.426 54.000 0.126 0.000 0.886 360 D CB 0.771 41.705 40.800 0.222 0.000 1.148 360 D HN 0.103 nan 8.370 nan 0.000 0.483 361 E N 1.758 122.024 120.200 0.111 0.000 2.208 361 E HA -0.153 4.199 4.350 0.003 0.000 0.193 361 E C 1.517 178.205 176.600 0.147 0.000 0.988 361 E CA 1.072 57.535 56.400 0.105 0.000 0.828 361 E CB 0.301 30.046 29.700 0.076 0.000 0.763 361 E HN 0.696 nan 8.360 nan 0.000 0.478 362 T N -1.770 112.903 114.554 0.199 0.000 2.746 362 T HA -0.114 4.238 4.350 0.003 0.000 0.267 362 T C 1.987 176.925 174.700 0.397 0.000 1.039 362 T CA 1.304 63.583 62.100 0.297 0.000 1.142 362 T CB -0.573 68.559 68.868 0.441 0.000 0.866 362 T HN -0.006 nan 8.240 nan 0.000 0.444 363 V N 1.810 121.936 119.914 0.355 0.000 2.515 363 V HA -0.114 4.008 4.120 0.003 0.000 0.250 363 V C 3.087 179.348 176.094 0.278 0.000 1.058 363 V CA 1.737 64.242 62.300 0.342 0.000 1.064 363 V CB -0.850 31.036 31.823 0.105 0.000 0.675 363 V HN 0.694 nan 8.190 nan 0.000 0.461 364 S N 0.925 116.734 115.700 0.183 0.000 2.348 364 S HA -0.129 4.343 4.470 0.003 0.000 0.221 364 S C 2.066 176.744 174.600 0.131 0.000 1.033 364 S CA 2.023 60.295 58.200 0.119 0.000 1.010 364 S CB -0.576 62.668 63.200 0.074 0.000 0.891 364 S HN 0.575 nan 8.310 nan 0.000 0.442 365 G N 0.184 109.079 108.800 0.158 0.000 2.394 365 G HA2 -0.092 3.870 3.960 0.003 0.000 0.215 365 G HA3 -0.092 3.870 3.960 0.003 0.000 0.215 365 G C 1.681 176.726 174.900 0.242 0.000 1.165 365 G CA 1.421 46.634 45.100 0.189 0.000 0.784 365 G HN 0.705 nan 8.290 nan 0.000 0.535 366 T N -2.842 111.829 114.554 0.194 0.000 3.043 366 T HA 0.020 4.372 4.350 0.003 0.000 0.263 366 T C 1.353 176.144 174.700 0.152 0.000 1.094 366 T CA 0.314 62.492 62.100 0.131 0.000 1.127 366 T CB -0.587 68.306 68.868 0.041 0.000 0.905 366 T HN 0.127 nan 8.240 nan 0.000 0.490 367 C N 2.813 122.224 119.300 0.185 0.000 2.520 367 C HA 0.522 4.984 4.460 0.003 0.000 0.369 367 C C 1.860 176.833 174.990 -0.029 0.000 1.244 367 C CA -0.642 58.315 59.018 -0.103 0.000 1.677 367 C CB -1.340 26.334 27.740 -0.111 0.000 2.324 367 C HN 0.431 nan 8.230 nan 0.000 0.557 368 V N 4.634 124.480 119.914 -0.112 0.000 2.436 368 V HA 0.147 4.269 4.120 0.003 0.000 0.240 368 V C 1.364 177.431 176.094 -0.046 0.000 1.040 368 V CA 1.614 63.886 62.300 -0.046 0.000 1.052 368 V CB -0.205 31.557 31.823 -0.102 0.000 0.707 368 V HN 0.880 nan 8.190 nan 0.000 0.469 369 T N 0.023 114.515 114.554 -0.103 0.000 2.906 369 T HA 0.636 4.988 4.350 0.003 0.000 0.295 369 T C -1.061 173.572 174.700 -0.111 0.000 1.075 369 T CA -0.678 61.375 62.100 -0.077 0.000 1.005 369 T CB 1.869 70.706 68.868 -0.053 0.000 1.136 369 T HN 0.279 nan 8.240 nan 0.000 0.498 370 R N 2.380 122.840 120.500 -0.068 0.000 2.522 370 R HA 0.323 4.665 4.340 0.003 0.000 0.273 370 R C -1.165 175.121 176.300 -0.023 0.000 1.133 370 R CA -0.324 55.741 56.100 -0.057 0.000 0.969 370 R CB 0.906 31.171 30.300 -0.058 0.000 1.235 370 R HN 0.870 nan 8.270 nan 0.000 0.433 371 D N 2.697 123.092 120.400 -0.010 0.000 2.811 371 D HA -0.186 4.456 4.640 0.003 0.000 0.231 371 D C 0.618 176.917 176.300 -0.000 0.000 1.157 371 D CA 2.052 56.053 54.000 0.001 0.000 0.716 371 D CB -1.120 39.683 40.800 0.005 0.000 1.077 371 D HN 1.076 nan 8.370 nan 0.000 0.428 372 G N -1.802 106.995 108.800 -0.004 0.000 2.132 372 G HA2 0.139 4.101 3.960 0.003 0.000 0.234 372 G HA3 0.139 4.101 3.960 0.003 0.000 0.234 372 G C 0.212 175.109 174.900 -0.005 0.000 0.989 372 G CA 0.419 45.517 45.100 -0.003 0.000 0.676 372 G HN 1.450 nan 8.290 nan 0.000 0.522 373 A N -0.751 122.064 122.820 -0.009 0.000 2.547 373 A HA 0.786 5.108 4.320 0.003 0.000 0.297 373 A C -0.271 177.305 177.584 -0.013 0.000 1.056 373 A CA -0.636 51.395 52.037 -0.009 0.000 0.688 373 A CB 1.190 20.187 19.000 -0.006 0.000 1.282 373 A HN 0.754 nan 8.150 nan 0.000 0.400 374 I N 2.104 122.669 120.570 -0.008 0.000 2.474 374 I HA 0.244 4.415 4.170 0.003 0.000 0.287 374 I C 0.729 176.847 176.117 0.002 0.000 1.048 374 I CA -0.034 61.263 61.300 -0.005 0.000 1.383 374 I CB 1.440 39.441 38.000 0.001 0.000 1.412 374 I HN 0.442 nan 8.210 nan 0.000 0.531 375 V N 3.861 123.782 119.914 0.011 0.000 3.013 375 V HA 0.010 4.132 4.120 0.003 0.000 0.238 375 V C 0.955 177.065 176.094 0.027 0.000 1.161 375 V CA 0.134 62.439 62.300 0.009 0.000 1.170 375 V CB -0.361 31.458 31.823 -0.006 0.000 0.917 375 V HN 0.668 nan 8.190 nan 0.000 0.478 376 H N 3.784 122.835 119.070 -0.031 0.000 2.928 376 H HA 0.065 4.623 4.556 0.003 0.000 0.338 376 H C -1.700 173.619 175.328 -0.015 0.000 1.047 376 H CA -1.032 55.003 56.048 -0.022 0.000 1.435 376 H CB 1.896 31.642 29.762 -0.027 0.000 1.428 376 H HN 0.122 nan 8.280 nan 0.000 0.590 377 P HA 0.005 nan 4.420 nan 0.000 0.247 377 P C 0.738 178.056 177.300 0.029 0.000 1.225 377 P CA 0.448 63.494 63.100 -0.088 0.000 0.768 377 P CB -0.024 31.588 31.700 -0.146 0.000 1.020 378 A N -0.068 122.890 122.820 0.231 0.000 1.929 378 A HA 0.080 4.402 4.320 0.003 0.000 0.216 378 A C 1.172 178.816 177.584 0.100 0.000 1.176 378 A CA 0.941 53.105 52.037 0.212 0.000 0.628 378 A CB -0.380 18.791 19.000 0.285 0.000 0.816 378 A HN 0.254 nan 8.150 nan 0.000 0.444 379 L N 0.790 122.067 121.223 0.090 0.000 2.620 379 L HA 0.351 4.693 4.340 0.003 0.000 0.261 379 L C -0.753 176.137 176.870 0.034 0.000 0.978 379 L CA -0.389 54.477 54.840 0.043 0.000 0.897 379 L CB 2.130 44.203 42.059 0.023 0.000 1.207 379 L HN 0.369 nan 8.230 nan 0.000 0.425 380 T N 0.000 114.568 114.554 0.023 0.000 3.816 380 T HA 0.000 4.352 4.350 0.003 0.000 0.228 380 T CA 0.000 62.108 62.100 0.013 0.000 1.349 380 T CB 0.000 68.874 68.868 0.010 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658