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 2gqn_1_B DATA FIRST_RESID 4 DATA SEQUENCE KKLDTQLVNA GRSKKYTLGA VNSVIQRASS LVFDSVEAKK HATRNRANGE DATA SEQUENCE LFYGRRGTLT HFSLQQAMCE LEGGAGCVLF PCGAAAVANS ILAFIEQGDH DATA SEQUENCE VLMTNTAYEP SQDFCSKILS KLGVTTSWFD PLIGADIVKH LQPNTKIVFL DATA SEQUENCE ESPGSITMEV HDVPAIVAAV RSVVPDAIIM IDNTWAAGVL FKALDFGIDV DATA SEQUENCE SIQAATKYLV GHSDAMIGTA VCNARCWEQL RENAYLMGQM VDADTAYITS DATA SEQUENCE RGLRTLGVRL RQHHESSLKV AEWLAEHPQV ARVNHPALPG SKGHEFWKRD DATA SEQUENCE FTGSSGLFSF VLKKKLNNEE LANYLDNFSL FSMAYSWGGY ESLILANQPE DATA SEQUENCE HIAAIRPQGE IDFSGTLIRL HIGLEDVDDL IADLDAGFAR IV 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.600 176.600 -0.000 0.000 0.988 4 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 5 K N 1.067 121.468 120.400 0.002 0.000 2.180 5 K HA 0.133 4.452 4.320 -0.001 0.000 0.251 5 K C 1.199 177.803 176.600 0.007 0.000 1.014 5 K CA -0.447 55.842 56.287 0.004 0.000 0.913 5 K CB 0.394 32.897 32.500 0.005 0.000 1.008 5 K HN -0.022 nan 8.250 nan 0.000 0.490 6 L N 1.502 122.731 121.223 0.010 0.000 2.042 6 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 6 L C 1.344 178.223 176.870 0.015 0.000 1.076 6 L CA 1.977 56.825 54.840 0.014 0.000 0.749 6 L CB -0.430 41.642 42.059 0.020 0.000 0.893 6 L HN 0.525 nan 8.230 nan 0.000 0.432 7 D N -1.081 119.328 120.400 0.015 0.000 2.149 7 D HA -0.167 4.472 4.640 -0.001 0.000 0.198 7 D C 2.032 178.340 176.300 0.012 0.000 0.990 7 D CA 1.884 55.893 54.000 0.014 0.000 0.839 7 D CB -0.247 40.560 40.800 0.012 0.000 0.948 7 D HN 0.419 nan 8.370 nan 0.000 0.460 8 T N 0.862 115.422 114.554 0.009 0.000 2.812 8 T HA -0.122 4.227 4.350 -0.001 0.000 0.264 8 T C 1.967 176.672 174.700 0.009 0.000 1.042 8 T CA 0.779 62.884 62.100 0.008 0.000 1.140 8 T CB -0.110 68.761 68.868 0.006 0.000 0.870 8 T HN 0.184 nan 8.240 nan 0.000 0.445 9 Q N 0.399 120.204 119.800 0.009 0.000 2.045 9 Q HA -0.111 4.228 4.340 -0.001 0.000 0.206 9 Q C 2.427 178.434 176.000 0.011 0.000 0.991 9 Q CA 1.411 57.220 55.803 0.009 0.000 0.851 9 Q CB -0.454 28.288 28.738 0.008 0.000 0.911 9 Q HN 0.488 nan 8.270 nan 0.000 0.418 10 L N -0.292 120.939 121.223 0.013 0.000 2.042 10 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 10 L C 2.432 179.307 176.870 0.009 0.000 1.076 10 L CA 0.889 55.738 54.840 0.014 0.000 0.749 10 L CB -0.534 41.538 42.059 0.021 0.000 0.893 10 L HN 0.101 nan 8.230 nan 0.000 0.432 11 V N 0.015 119.935 119.914 0.009 0.000 2.343 11 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 11 V C 1.931 178.028 176.094 0.005 0.000 1.051 11 V CA 1.836 64.139 62.300 0.006 0.000 1.036 11 V CB -0.518 31.310 31.823 0.008 0.000 0.654 11 V HN 0.522 nan 8.190 nan 0.000 0.451 12 N N -0.146 118.560 118.700 0.010 0.000 2.325 12 N HA 0.160 4.899 4.740 -0.001 0.000 0.182 12 N C 0.841 176.364 175.510 0.022 0.000 1.088 12 N CA 0.621 53.681 53.050 0.016 0.000 0.879 12 N CB 0.086 38.583 38.487 0.017 0.000 0.983 12 N HN 0.421 nan 8.380 nan 0.000 0.471 13 A N 0.560 123.390 122.820 0.016 0.000 2.537 13 A HA 0.397 4.716 4.320 -0.001 0.000 0.260 13 A C 1.419 179.018 177.584 0.025 0.000 1.082 13 A CA 0.862 52.910 52.037 0.019 0.000 0.765 13 A CB -0.583 18.423 19.000 0.010 0.000 1.019 13 A HN 0.444 nan 8.150 nan 0.000 0.507 14 G N 2.501 111.335 108.800 0.056 0.000 2.176 14 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.253 14 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.253 14 G C 0.641 175.637 174.900 0.161 0.000 0.979 14 G CA 0.497 45.649 45.100 0.086 0.000 0.641 14 G HN 0.835 nan 8.290 nan 0.000 0.530 15 R N 1.544 122.114 120.500 0.117 0.000 4.031 15 R HA 0.358 4.697 4.340 -0.001 0.000 0.269 15 R C 0.811 177.184 176.300 0.122 0.000 1.668 15 R CA 0.512 56.683 56.100 0.118 0.000 1.432 15 R CB 0.061 30.396 30.300 0.058 0.000 1.374 15 R HN 0.512 nan 8.270 nan 0.000 0.681 16 S N -0.505 115.301 115.700 0.175 0.000 2.603 16 S HA 0.112 4.581 4.470 -0.001 0.000 0.268 16 S C 1.033 175.640 174.600 0.012 0.000 1.317 16 S CA -0.869 57.365 58.200 0.057 0.000 1.012 16 S CB 2.138 65.330 63.200 -0.014 0.000 0.926 16 S HN 0.286 nan 8.310 nan 0.000 0.539 17 K N 1.278 121.661 120.400 -0.028 0.000 2.280 17 K HA -0.142 4.178 4.320 -0.001 0.000 0.202 17 K C 1.803 178.367 176.600 -0.059 0.000 1.047 17 K CA 1.383 57.658 56.287 -0.021 0.000 0.942 17 K CB -0.220 32.268 32.500 -0.021 0.000 0.739 17 K HN 0.797 nan 8.250 nan 0.000 0.457 18 K N -1.250 119.039 120.400 -0.186 0.000 2.365 18 K HA -0.120 4.199 4.320 -0.001 0.000 0.199 18 K C 0.881 177.364 176.600 -0.195 0.000 1.045 18 K CA 1.120 57.262 56.287 -0.242 0.000 0.962 18 K CB -0.020 32.247 32.500 -0.389 0.000 0.759 18 K HN 0.105 nan 8.250 nan 0.000 0.469 19 Y N 1.221 121.560 120.300 0.066 0.000 2.524 19 Y HA 0.074 4.624 4.550 -0.001 0.000 0.270 19 Y C 2.576 178.505 175.900 0.049 0.000 1.094 19 Y CA 0.701 58.839 58.100 0.064 0.000 1.276 19 Y CB -0.138 38.365 38.460 0.071 0.000 1.130 19 Y HN 0.290 nan 8.280 nan 0.000 0.536 20 T N -2.523 112.142 114.554 0.185 0.000 3.009 20 T HA 0.030 4.380 4.350 -0.001 0.000 0.258 20 T C 1.108 175.856 174.700 0.080 0.000 1.063 20 T CA 0.523 62.696 62.100 0.122 0.000 1.139 20 T CB -0.565 68.360 68.868 0.095 0.000 0.890 20 T HN 0.264 nan 8.240 nan 0.000 0.471 21 L N 0.894 122.151 121.223 0.058 0.000 3.843 21 L HA -0.224 4.115 4.340 -0.001 0.000 0.411 21 L C 1.391 178.278 176.870 0.030 0.000 1.205 21 L CA 0.395 55.258 54.840 0.037 0.000 0.945 21 L CB -2.358 39.726 42.059 0.041 0.000 1.929 21 L HN 0.746 nan 8.230 nan 0.000 0.934 22 G N -2.366 106.451 108.800 0.030 0.000 2.278 22 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.210 22 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.210 22 G C 0.312 175.230 174.900 0.029 0.000 1.000 22 G CA -0.044 45.070 45.100 0.024 0.000 0.635 22 G HN 1.170 nan 8.290 nan 0.000 0.495 23 A N -0.269 122.575 122.820 0.040 0.000 2.239 23 A HA 0.845 5.165 4.320 -0.001 0.000 0.303 23 A C 1.599 179.212 177.584 0.049 0.000 1.114 23 A CA 0.598 52.662 52.037 0.046 0.000 0.871 23 A CB 0.981 20.016 19.000 0.059 0.000 1.201 23 A HN 0.850 nan 8.150 nan 0.000 0.506 24 V N 0.673 120.617 119.914 0.049 0.000 2.379 24 V HA -0.050 4.070 4.120 -0.001 0.000 0.243 24 V C 0.935 177.058 176.094 0.047 0.000 1.035 24 V CA 1.129 63.454 62.300 0.041 0.000 1.035 24 V CB -0.718 31.123 31.823 0.031 0.000 0.673 24 V HN 0.724 nan 8.190 nan 0.000 0.457 25 N N 0.887 119.630 118.700 0.072 0.000 2.495 25 N HA 0.217 4.956 4.740 -0.001 0.000 0.280 25 N C 0.126 175.717 175.510 0.134 0.000 1.168 25 N CA 0.214 53.305 53.050 0.069 0.000 0.978 25 N CB 1.140 39.688 38.487 0.101 0.000 1.191 25 N HN 0.413 nan 8.380 nan 0.000 0.497 26 S N -0.522 115.244 115.700 0.111 0.000 2.563 26 S HA 0.080 4.549 4.470 -0.001 0.000 0.284 26 S C 0.833 175.573 174.600 0.234 0.000 1.331 26 S CA -0.961 57.337 58.200 0.164 0.000 1.047 26 S CB 0.068 63.323 63.200 0.092 0.000 0.859 26 S HN 0.377 nan 8.310 nan 0.000 0.514 27 V N 0.967 120.968 119.914 0.144 0.000 3.139 27 V HA 0.357 4.477 4.120 -0.001 0.000 0.307 27 V C 0.322 176.429 176.094 0.021 0.000 1.095 27 V CA -0.644 61.697 62.300 0.067 0.000 1.160 27 V CB -0.367 31.479 31.823 0.038 0.000 1.003 27 V HN 0.819 nan 8.190 nan 0.000 0.489 28 I N 2.871 123.385 120.570 -0.092 0.000 2.307 28 I HA 0.332 4.501 4.170 -0.001 0.000 0.287 28 I C 0.226 176.276 176.117 -0.112 0.000 1.054 28 I CA 0.118 61.328 61.300 -0.150 0.000 1.218 28 I CB 0.988 38.810 38.000 -0.297 0.000 1.398 28 I HN 0.799 nan 8.210 nan 0.000 0.475 29 Q N 7.275 127.015 119.800 -0.099 0.000 2.430 29 Q HA 0.330 4.669 4.340 -0.001 0.000 0.245 29 Q C -0.590 175.360 176.000 -0.082 0.000 1.021 29 Q CA -0.670 55.084 55.803 -0.081 0.000 0.867 29 Q CB 0.677 29.374 28.738 -0.070 0.000 1.210 29 Q HN 0.535 nan 8.270 nan 0.000 0.487 30 R N 2.055 122.510 120.500 -0.074 0.000 2.265 30 R HA 0.660 4.999 4.340 -0.001 0.000 0.314 30 R C -1.011 175.253 176.300 -0.059 0.000 1.053 30 R CA -0.041 56.022 56.100 -0.062 0.000 0.931 30 R CB 1.336 31.599 30.300 -0.063 0.000 1.024 30 R HN 0.602 nan 8.270 nan 0.000 0.457 31 A N 1.377 124.158 122.820 -0.064 0.000 2.582 31 A HA 0.334 4.654 4.320 -0.001 0.000 0.297 31 A C 0.036 177.541 177.584 -0.133 0.000 1.059 31 A CA -0.665 51.322 52.037 -0.083 0.000 0.705 31 A CB 1.226 20.176 19.000 -0.084 0.000 1.279 31 A HN 0.700 nan 8.150 nan 0.000 0.404 32 S N 0.595 116.218 115.700 -0.129 0.000 2.583 32 S HA 0.254 4.723 4.470 -0.001 0.000 0.203 32 S C 0.861 175.384 174.600 -0.129 0.000 0.952 32 S CA 0.846 58.909 58.200 -0.227 0.000 0.887 32 S CB -0.660 62.496 63.200 -0.072 0.000 0.857 32 S HN 1.064 nan 8.310 nan 0.000 0.611 33 S N 2.086 117.820 115.700 0.056 0.000 2.546 33 S HA 0.380 4.850 4.470 -0.001 0.000 0.290 33 S C -0.503 174.054 174.600 -0.072 0.000 1.290 33 S CA -0.064 58.168 58.200 0.053 0.000 1.069 33 S CB -0.212 62.985 63.200 -0.006 0.000 0.846 33 S HN 0.382 nan 8.310 nan 0.000 0.495 34 L N 3.412 124.539 121.223 -0.160 0.000 2.362 34 L HA 0.500 4.840 4.340 -0.001 0.000 0.275 34 L C -0.513 175.997 176.870 -0.601 0.000 0.998 34 L CA -0.861 53.816 54.840 -0.271 0.000 0.820 34 L CB 1.736 43.694 42.059 -0.169 0.000 1.270 34 L HN 0.323 nan 8.230 nan 0.000 0.415 35 V N 2.885 122.536 119.914 -0.438 0.000 2.546 35 V HA 0.323 4.442 4.120 -0.001 0.000 0.284 35 V C -0.375 175.449 176.094 -0.450 0.000 1.050 35 V CA -0.263 61.782 62.300 -0.426 0.000 0.981 35 V CB 1.059 32.780 31.823 -0.169 0.000 0.990 35 V HN 0.323 nan 8.190 nan 0.000 0.474 36 F N 2.451 122.418 119.950 0.028 0.000 2.415 36 F HA 0.431 4.957 4.527 -0.001 0.000 0.348 36 F C 1.115 176.934 175.800 0.031 0.000 1.119 36 F CA -1.097 56.929 58.000 0.042 0.000 1.069 36 F CB 0.904 39.934 39.000 0.050 0.000 1.124 36 F HN 0.443 nan 8.300 nan 0.000 0.472 37 D N 0.474 120.990 120.400 0.193 0.000 2.347 37 D HA 0.002 4.642 4.640 -0.001 0.000 0.215 37 D C 0.541 176.904 176.300 0.105 0.000 0.976 37 D CA 0.815 54.882 54.000 0.112 0.000 0.884 37 D CB 0.254 41.099 40.800 0.075 0.000 0.915 37 D HN 0.460 nan 8.370 nan 0.000 0.526 38 S N -2.148 113.630 115.700 0.130 0.000 2.611 38 S HA 0.248 4.717 4.470 -0.001 0.000 0.268 38 S C 0.701 175.347 174.600 0.077 0.000 1.156 38 S CA -0.759 57.492 58.200 0.086 0.000 0.817 38 S CB 1.342 64.576 63.200 0.058 0.000 1.122 38 S HN -0.218 nan 8.310 nan 0.000 0.466 39 V N 1.162 121.102 119.914 0.043 0.000 2.332 39 V HA -0.140 3.979 4.120 -0.001 0.000 0.248 39 V C 2.822 178.915 176.094 -0.001 0.000 1.055 39 V CA 2.768 65.075 62.300 0.012 0.000 1.038 39 V CB -1.112 30.716 31.823 0.010 0.000 0.651 39 V HN 1.022 nan 8.190 nan 0.000 0.450 40 E N 1.118 121.330 120.200 0.019 0.000 2.051 40 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 40 E C 2.121 178.749 176.600 0.048 0.000 0.991 40 E CA 1.907 58.324 56.400 0.028 0.000 0.799 40 E CB -0.629 29.088 29.700 0.028 0.000 0.748 40 E HN 0.470 nan 8.360 nan 0.000 0.449 41 A N 1.072 123.927 122.820 0.057 0.000 1.908 41 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 41 A C 2.243 179.868 177.584 0.068 0.000 1.181 41 A CA 2.206 54.301 52.037 0.097 0.000 0.627 41 A CB -0.751 18.334 19.000 0.142 0.000 0.818 41 A HN 0.344 nan 8.150 nan 0.000 0.445 42 K N -0.155 120.191 120.400 -0.091 0.000 2.097 42 K HA -0.168 4.151 4.320 -0.001 0.000 0.206 42 K C 1.972 178.378 176.600 -0.323 0.000 1.049 42 K CA 1.752 57.686 56.287 -0.589 0.000 0.933 42 K CB -0.162 31.991 32.500 -0.579 0.000 0.717 42 K HN 0.470 nan 8.250 nan 0.000 0.442 43 K N -0.501 119.826 120.400 -0.123 0.000 2.062 43 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 43 K C 2.317 178.900 176.600 -0.028 0.000 1.051 43 K CA 1.212 57.458 56.287 -0.068 0.000 0.941 43 K CB -0.314 32.164 32.500 -0.037 0.000 0.719 43 K HN 0.291 nan 8.250 nan 0.000 0.440 44 H N 0.785 119.824 119.070 -0.052 0.000 2.352 44 H HA -0.070 4.485 4.556 -0.001 0.000 0.299 44 H C 1.790 177.114 175.328 -0.006 0.000 1.097 44 H CA 1.829 57.864 56.048 -0.021 0.000 1.311 44 H CB 0.151 29.919 29.762 0.010 0.000 1.377 44 H HN 0.214 nan 8.280 nan 0.000 0.504 45 A N -0.139 122.798 122.820 0.195 0.000 1.930 45 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 45 A C 2.668 180.282 177.584 0.050 0.000 1.175 45 A CA 1.811 53.997 52.037 0.248 0.000 0.627 45 A CB -0.886 18.407 19.000 0.488 0.000 0.815 45 A HN 0.498 nan 8.150 nan 0.000 0.443 46 T N -0.299 114.214 114.554 -0.069 0.000 2.652 46 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 46 T C 2.140 176.625 174.700 -0.358 0.000 1.039 46 T CA 1.720 63.616 62.100 -0.340 0.000 1.153 46 T CB -0.282 68.488 68.868 -0.162 0.000 0.863 46 T HN 0.425 nan 8.240 nan 0.000 0.428 47 R N 2.264 122.617 120.500 -0.245 0.000 2.117 47 R HA -0.012 4.327 4.340 -0.001 0.000 0.243 47 R C 1.219 177.364 176.300 -0.258 0.000 1.143 47 R CA 1.412 57.363 56.100 -0.249 0.000 0.968 47 R CB -0.803 29.343 30.300 -0.257 0.000 0.863 47 R HN 0.403 nan 8.270 nan 0.000 0.444 48 N N 0.487 119.044 118.700 -0.238 0.000 2.273 48 N HA 0.006 4.745 4.740 -0.001 0.000 0.231 48 N C 0.818 176.230 175.510 -0.163 0.000 1.134 48 N CA 0.062 53.004 53.050 -0.179 0.000 0.856 48 N CB 0.385 38.800 38.487 -0.119 0.000 1.068 48 N HN 0.383 nan 8.380 nan 0.000 0.510 49 R N 0.561 120.892 120.500 -0.282 0.000 2.152 49 R HA 0.036 4.375 4.340 -0.001 0.000 0.232 49 R C 1.108 177.270 176.300 -0.230 0.000 1.117 49 R CA 1.312 57.222 56.100 -0.318 0.000 0.981 49 R CB -0.023 29.715 30.300 -0.937 0.000 0.870 49 R HN -0.024 nan 8.270 nan 0.000 0.451 50 A N 0.615 123.274 122.820 -0.268 0.000 2.500 50 A HA 0.137 4.457 4.320 -0.001 0.000 0.267 50 A C 0.586 178.073 177.584 -0.162 0.000 1.290 50 A CA -0.427 51.463 52.037 -0.245 0.000 0.928 50 A CB -0.228 18.563 19.000 -0.349 0.000 1.066 50 A HN 0.519 nan 8.150 nan 0.000 0.516 51 N N -0.269 118.340 118.700 -0.151 0.000 2.365 51 N HA 0.231 4.970 4.740 -0.001 0.000 0.257 51 N C 0.798 176.200 175.510 -0.180 0.000 1.287 51 N CA 0.606 53.602 53.050 -0.091 0.000 0.882 51 N CB 0.286 38.723 38.487 -0.083 0.000 1.250 51 N HN 0.464 nan 8.380 nan 0.000 0.507 52 G N 1.620 110.159 108.800 -0.435 0.000 2.143 52 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.248 52 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.248 52 G C -0.237 174.325 174.900 -0.563 0.000 0.991 52 G CA 0.329 44.861 45.100 -0.947 0.000 0.689 52 G HN 0.562 nan 8.290 nan 0.000 0.522 53 E N -0.161 119.933 120.200 -0.177 0.000 2.191 53 E HA 0.573 4.922 4.350 -0.001 0.000 0.278 53 E C 0.825 177.658 176.600 0.388 0.000 0.972 53 E CA -1.034 55.462 56.400 0.160 0.000 0.804 53 E CB 0.526 30.339 29.700 0.188 0.000 1.110 53 E HN 0.265 nan 8.360 nan 0.000 0.394 54 L N 5.687 127.211 121.223 0.502 0.000 2.534 54 L HA 0.035 4.374 4.340 -0.001 0.000 0.271 54 L C 0.253 177.433 176.870 0.518 0.000 1.178 54 L CA 0.395 55.525 54.840 0.483 0.000 0.907 54 L CB -0.031 42.210 42.059 0.304 0.000 1.164 54 L HN 0.739 nan 8.230 nan 0.000 0.482 55 F N 4.088 124.247 119.950 0.347 0.000 2.244 55 F HA 0.263 4.789 4.527 -0.001 0.000 0.272 55 F C -0.577 175.475 175.800 0.420 0.000 0.882 55 F CA -0.248 58.017 58.000 0.442 0.000 1.101 55 F CB 0.680 39.882 39.000 0.337 0.000 1.097 55 F HN 0.258 nan 8.300 nan 0.000 0.762 56 Y N 0.433 120.823 120.300 0.151 0.000 2.519 56 Y HA 0.471 5.021 4.550 -0.001 0.000 0.336 56 Y C 0.788 176.747 175.900 0.099 0.000 1.089 56 Y CA -1.203 56.887 58.100 -0.017 0.000 1.025 56 Y CB 1.659 40.067 38.460 -0.086 0.000 1.318 56 Y HN 0.142 nan 8.280 nan 0.000 0.452 57 G N 3.781 112.198 108.800 -0.639 0.000 2.485 57 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.221 57 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.221 57 G C 1.461 176.103 174.900 -0.430 0.000 1.115 57 G CA 1.091 45.887 45.100 -0.506 0.000 0.751 57 G HN 0.662 nan 8.290 nan 0.000 0.567 58 R N 0.005 120.211 120.500 -0.492 0.000 2.115 58 R HA 0.033 4.372 4.340 -0.001 0.000 0.226 58 R C 2.390 178.803 176.300 0.189 0.000 1.100 58 R CA 0.432 56.486 56.100 -0.076 0.000 0.980 58 R CB -0.085 30.276 30.300 0.103 0.000 0.875 58 R HN 0.146 nan 8.270 nan 0.000 0.445 59 R N -0.018 120.654 120.500 0.288 0.000 2.276 59 R HA 0.101 4.440 4.340 -0.001 0.000 0.203 59 R C 0.595 176.979 176.300 0.140 0.000 1.017 59 R CA 0.858 57.100 56.100 0.238 0.000 1.010 59 R CB 0.250 30.710 30.300 0.267 0.000 0.900 59 R HN 0.418 nan 8.270 nan 0.000 0.469 60 G N 0.224 108.970 108.800 -0.089 0.000 2.570 60 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.686 60 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.686 60 G C -0.160 174.583 174.900 -0.261 0.000 1.257 60 G CA -0.342 44.548 45.100 -0.349 0.000 0.846 60 G HN 0.217 nan 8.290 nan 0.000 0.627 61 T N -1.914 112.495 114.554 -0.243 0.000 2.768 61 T HA 0.703 5.053 4.350 -0.001 0.000 0.268 61 T C 1.882 175.993 174.700 -0.982 0.000 0.969 61 T CA -0.015 61.802 62.100 -0.472 0.000 1.008 61 T CB 0.985 69.774 68.868 -0.132 0.000 1.371 61 T HN 0.872 nan 8.240 nan 0.000 0.587 62 L N 0.331 121.260 121.223 -0.490 0.000 2.127 62 L HA -0.072 4.267 4.340 -0.001 0.000 0.211 62 L C 3.034 179.721 176.870 -0.306 0.000 1.089 62 L CA 1.600 56.294 54.840 -0.243 0.000 0.757 62 L CB -1.132 40.993 42.059 0.110 0.000 0.899 62 L HN 0.804 nan 8.230 nan 0.000 0.434 63 T N -2.023 112.361 114.554 -0.283 0.000 2.746 63 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 63 T C 1.771 176.251 174.700 -0.367 0.000 1.039 63 T CA 1.168 63.098 62.100 -0.282 0.000 1.142 63 T CB -0.339 68.358 68.868 -0.285 0.000 0.866 63 T HN 0.409 nan 8.240 nan 0.000 0.444 64 H N 0.391 119.299 119.070 -0.269 0.000 2.326 64 H HA -0.015 4.541 4.556 -0.001 0.000 0.301 64 H C 2.231 177.526 175.328 -0.056 0.000 1.081 64 H CA 1.276 57.234 56.048 -0.151 0.000 1.334 64 H CB -0.508 29.184 29.762 -0.116 0.000 1.385 64 H HN 0.349 nan 8.280 nan 0.000 0.504 65 F N 1.183 121.105 119.950 -0.048 0.000 2.126 65 F HA -0.186 4.340 4.527 -0.001 0.000 0.299 65 F C 2.938 178.444 175.800 -0.491 0.000 1.096 65 F CA 0.908 58.802 58.000 -0.178 0.000 1.255 65 F CB -1.296 37.676 39.000 -0.047 0.000 0.997 65 F HN 0.059 nan 8.300 nan 0.000 0.479 66 S N 0.414 115.687 115.700 -0.712 0.000 2.353 66 S HA -0.204 4.266 4.470 -0.001 0.000 0.222 66 S C 2.178 176.646 174.600 -0.220 0.000 1.035 66 S CA 1.338 59.151 58.200 -0.646 0.000 1.025 66 S CB -0.681 62.215 63.200 -0.506 0.000 0.902 66 S HN 0.293 nan 8.310 nan 0.000 0.440 67 L N 1.721 122.854 121.223 -0.149 0.000 2.042 67 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 67 L C 2.446 179.306 176.870 -0.017 0.000 1.076 67 L CA 1.988 56.788 54.840 -0.065 0.000 0.749 67 L CB -0.877 41.153 42.059 -0.048 0.000 0.893 67 L HN 0.398 nan 8.230 nan 0.000 0.432 68 Q N -0.900 118.911 119.800 0.018 0.000 2.061 68 Q HA -0.322 4.018 4.340 -0.001 0.000 0.204 68 Q C 2.284 178.284 176.000 -0.000 0.000 0.984 68 Q CA 2.221 58.047 55.803 0.038 0.000 0.846 68 Q CB -0.332 28.470 28.738 0.108 0.000 0.902 68 Q HN 0.692 nan 8.270 nan 0.000 0.421 69 Q N 0.121 119.925 119.800 0.005 0.000 2.096 69 Q HA -0.212 4.127 4.340 -0.001 0.000 0.204 69 Q C 2.005 178.009 176.000 0.006 0.000 0.982 69 Q CA 1.503 57.318 55.803 0.020 0.000 0.850 69 Q CB -0.175 28.623 28.738 0.100 0.000 0.901 69 Q HN 0.392 nan 8.270 nan 0.000 0.422 70 A N 0.479 123.299 122.820 0.000 0.000 1.933 70 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 70 A C 2.024 179.606 177.584 -0.003 0.000 1.175 70 A CA 1.544 53.581 52.037 -0.000 0.000 0.628 70 A CB -0.420 18.573 19.000 -0.010 0.000 0.814 70 A HN 0.419 nan 8.150 nan 0.000 0.444 71 M N -0.706 118.891 119.600 -0.004 0.000 2.132 71 M HA -0.106 4.373 4.480 -0.001 0.000 0.263 71 M C 2.365 178.653 176.300 -0.020 0.000 1.065 71 M CA 1.051 56.352 55.300 0.001 0.000 1.122 71 M CB -1.846 30.765 32.600 0.017 0.000 1.365 71 M HN 0.541 nan 8.290 nan 0.000 0.411 72 C N 0.302 119.573 119.300 -0.048 0.000 2.440 72 C HA -0.120 4.339 4.460 -0.001 0.000 0.278 72 C C 2.604 177.559 174.990 -0.058 0.000 1.295 72 C CA 0.625 59.593 59.018 -0.084 0.000 1.738 72 C CB -0.912 26.745 27.740 -0.138 0.000 1.987 72 C HN 0.570 nan 8.230 nan 0.000 0.492 73 E N 0.693 120.872 120.200 -0.036 0.000 2.031 73 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 73 E C 2.079 178.669 176.600 -0.017 0.000 0.994 73 E CA 1.192 57.578 56.400 -0.022 0.000 0.800 73 E CB -0.232 29.465 29.700 -0.006 0.000 0.752 73 E HN 0.621 nan 8.360 nan 0.000 0.447 74 L N 0.636 121.854 121.223 -0.009 0.000 2.056 74 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 74 L C 2.048 178.915 176.870 -0.005 0.000 1.078 74 L CA 1.127 55.967 54.840 -0.000 0.000 0.749 74 L CB -0.209 41.858 42.059 0.013 0.000 0.901 74 L HN 0.086 nan 8.230 nan 0.000 0.433 75 E N -0.311 119.883 120.200 -0.009 0.000 2.474 75 E HA 0.088 4.438 4.350 -0.001 0.000 0.195 75 E C 0.952 177.531 176.600 -0.034 0.000 1.039 75 E CA 0.450 56.842 56.400 -0.014 0.000 0.881 75 E CB 0.456 30.157 29.700 0.003 0.000 0.970 75 E HN 0.498 nan 8.360 nan 0.000 0.486 76 G N 1.708 110.483 108.800 -0.042 0.000 2.225 76 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.264 76 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.264 76 G C 0.290 175.152 174.900 -0.064 0.000 1.060 76 G CA 0.035 45.103 45.100 -0.053 0.000 0.833 76 G HN 0.415 nan 8.290 nan 0.000 0.498 77 G N -2.035 106.716 108.800 -0.081 0.000 2.491 77 G HA2 0.794 4.753 3.960 -0.001 0.000 0.327 77 G HA3 0.794 4.753 3.960 -0.001 0.000 0.327 77 G C 0.898 175.687 174.900 -0.184 0.000 1.189 77 G CA 0.239 45.272 45.100 -0.111 0.000 0.956 77 G HN 1.243 nan 8.290 nan 0.000 0.491 78 A N -0.775 121.901 122.820 -0.241 0.000 2.095 78 A HA 0.619 4.938 4.320 -0.001 0.000 0.212 78 A C 1.175 178.209 177.584 -0.916 0.000 1.162 78 A CA 1.242 53.054 52.037 -0.374 0.000 0.753 78 A CB -0.084 18.811 19.000 -0.177 0.000 0.840 78 A HN 1.588 nan 8.150 nan 0.000 0.468 79 G N -2.326 105.879 108.800 -0.992 0.000 2.698 79 G HA2 0.439 4.398 3.960 -0.001 0.000 0.293 79 G HA3 0.439 4.398 3.960 -0.001 0.000 0.293 79 G C -1.510 173.078 174.900 -0.521 0.000 1.437 79 G CA 0.005 44.249 45.100 -1.426 0.000 0.852 79 G HN 0.439 nan 8.290 nan 0.000 0.499 80 C N 1.249 120.423 119.300 -0.209 0.000 2.369 80 C HA 0.785 5.244 4.460 -0.001 0.000 0.322 80 C C -0.188 174.901 174.990 0.166 0.000 1.258 80 C CA -0.270 58.766 59.018 0.028 0.000 1.487 80 C CB 0.091 27.844 27.740 0.022 0.000 2.165 80 C HN 0.629 nan 8.230 nan 0.000 0.483 81 V N 7.329 127.370 119.914 0.212 0.000 2.547 81 V HA 0.537 4.657 4.120 -0.001 0.000 0.299 81 V C -0.050 176.020 176.094 -0.040 0.000 1.040 81 V CA -0.431 61.927 62.300 0.097 0.000 0.913 81 V CB 1.605 33.502 31.823 0.125 0.000 0.992 81 V HN 0.776 nan 8.190 nan 0.000 0.449 82 L N 4.038 125.104 121.223 -0.261 0.000 2.330 82 L HA 0.738 5.077 4.340 -0.001 0.000 0.271 82 L C -1.052 175.530 176.870 -0.479 0.000 1.013 82 L CA -0.320 54.433 54.840 -0.145 0.000 0.816 82 L CB 1.727 43.794 42.059 0.012 0.000 1.287 82 L HN 0.473 nan 8.230 nan 0.000 0.435 83 F N 0.055 120.051 119.950 0.076 0.000 2.645 83 F HA 0.377 4.903 4.527 -0.001 0.000 0.310 83 F C -1.783 174.041 175.800 0.040 0.000 1.102 83 F CA -1.169 56.863 58.000 0.053 0.000 0.952 83 F CB 1.568 40.595 39.000 0.046 0.000 1.326 83 F HN 0.260 nan 8.300 nan 0.000 0.456 84 P HA -0.020 nan 4.420 nan 0.000 0.226 84 P C 0.068 177.426 177.300 0.097 0.000 1.153 84 P CA 0.995 64.168 63.100 0.123 0.000 0.777 84 P CB 0.306 32.062 31.700 0.093 0.000 0.794 85 C N -5.724 113.642 119.300 0.110 0.000 3.249 85 C HA 0.708 5.167 4.460 -0.001 0.000 0.350 85 C C 2.063 177.071 174.990 0.029 0.000 1.431 85 C CA -0.150 58.897 59.018 0.048 0.000 1.209 85 C CB 0.712 28.463 27.740 0.019 0.000 1.546 85 C HN 0.144 nan 8.230 nan 0.000 0.450 86 G N 0.548 109.338 108.800 -0.017 0.000 2.421 86 G HA2 0.164 4.124 3.960 -0.001 0.000 0.216 86 G HA3 0.164 4.124 3.960 -0.001 0.000 0.216 86 G C 1.660 176.534 174.900 -0.045 0.000 1.171 86 G CA 1.636 46.712 45.100 -0.039 0.000 0.775 86 G HN 1.762 nan 8.290 nan 0.000 0.543 87 A N 1.125 123.945 122.820 -0.001 0.000 1.940 87 A HA 0.210 4.530 4.320 -0.001 0.000 0.219 87 A C 2.778 180.287 177.584 -0.125 0.000 1.176 87 A CA 2.300 54.334 52.037 -0.005 0.000 0.631 87 A CB -0.692 18.337 19.000 0.048 0.000 0.814 87 A HN 0.809 nan 8.150 nan 0.000 0.446 88 A N -0.349 122.407 122.820 -0.108 0.000 1.930 88 A HA 0.216 4.535 4.320 -0.001 0.000 0.217 88 A C 2.447 179.739 177.584 -0.487 0.000 1.175 88 A CA 1.865 53.816 52.037 -0.145 0.000 0.627 88 A CB -0.821 18.212 19.000 0.054 0.000 0.815 88 A HN 1.009 nan 8.150 nan 0.000 0.443 89 A N -0.647 121.779 122.820 -0.657 0.000 1.929 89 A HA 0.099 4.418 4.320 -0.001 0.000 0.216 89 A C 2.197 179.354 177.584 -0.712 0.000 1.176 89 A CA 1.548 52.754 52.037 -1.386 0.000 0.628 89 A CB -0.718 17.900 19.000 -0.637 0.000 0.816 89 A HN 0.321 nan 8.150 nan 0.000 0.444 90 V N -0.143 119.563 119.914 -0.346 0.000 2.270 90 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 90 V C 3.065 178.917 176.094 -0.404 0.000 1.043 90 V CA 1.963 64.151 62.300 -0.186 0.000 1.014 90 V CB -1.196 30.586 31.823 -0.069 0.000 0.645 90 V HN 0.586 nan 8.190 nan 0.000 0.447 91 A N 0.042 122.472 122.820 -0.650 0.000 1.898 91 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 91 A C 2.075 179.196 177.584 -0.773 0.000 1.181 91 A CA 1.904 53.137 52.037 -1.340 0.000 0.620 91 A CB -0.587 17.725 19.000 -1.147 0.000 0.819 91 A HN 0.607 nan 8.150 nan 0.000 0.442 92 N N -0.166 118.283 118.700 -0.419 0.000 2.354 92 N HA -0.048 4.691 4.740 -0.001 0.000 0.179 92 N C 1.827 177.341 175.510 0.006 0.000 1.021 92 N CA 1.171 54.149 53.050 -0.120 0.000 0.887 92 N CB -0.052 38.496 38.487 0.102 0.000 0.974 92 N HN 0.411 nan 8.380 nan 0.000 0.437 93 S N 1.457 117.112 115.700 -0.074 0.000 2.368 93 S HA 0.018 4.487 4.470 -0.001 0.000 0.224 93 S C 2.105 176.886 174.600 0.302 0.000 1.029 93 S CA 0.600 58.912 58.200 0.186 0.000 0.988 93 S CB -0.053 63.245 63.200 0.162 0.000 0.838 93 S HN 0.245 nan 8.310 nan 0.000 0.462 94 I N 0.945 121.636 120.570 0.201 0.000 2.179 94 I HA -0.173 3.997 4.170 -0.001 0.000 0.242 94 I C 2.292 178.602 176.117 0.322 0.000 1.088 94 I CA 0.835 62.317 61.300 0.304 0.000 1.357 94 I CB -0.282 37.917 38.000 0.332 0.000 1.051 94 I HN 0.225 nan 8.210 nan 0.000 0.409 95 L N 1.171 122.558 121.223 0.273 0.000 2.083 95 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 95 L C 2.532 179.490 176.870 0.148 0.000 1.083 95 L CA 2.004 56.995 54.840 0.253 0.000 0.752 95 L CB -0.667 41.533 42.059 0.235 0.000 0.899 95 L HN 0.194 nan 8.230 nan 0.000 0.433 96 A N -1.485 121.394 122.820 0.099 0.000 2.076 96 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 96 A C 1.770 179.175 177.584 -0.299 0.000 1.160 96 A CA 1.871 53.845 52.037 -0.106 0.000 0.653 96 A CB -0.829 18.068 19.000 -0.172 0.000 0.801 96 A HN 0.516 nan 8.150 nan 0.000 0.455 97 F N -1.076 118.939 119.950 0.109 0.000 2.704 97 F HA 0.277 4.803 4.527 -0.001 0.000 0.304 97 F C 0.444 176.291 175.800 0.078 0.000 1.094 97 F CA -0.873 57.181 58.000 0.091 0.000 1.275 97 F CB 0.226 39.284 39.000 0.097 0.000 1.073 97 F HN 0.167 nan 8.300 nan 0.000 0.586 98 I N -2.147 118.548 120.570 0.208 0.000 2.793 98 I HA 0.588 4.757 4.170 -0.001 0.000 0.313 98 I C -0.423 175.750 176.117 0.093 0.000 0.998 98 I CA -1.417 59.971 61.300 0.147 0.000 1.140 98 I CB 0.900 38.975 38.000 0.124 0.000 1.327 98 I HN -0.127 nan 8.210 nan 0.000 0.491 99 E N 0.812 121.056 120.200 0.073 0.000 2.429 99 E HA 0.312 4.661 4.350 -0.001 0.000 0.276 99 E C -1.476 175.148 176.600 0.039 0.000 0.953 99 E CA -1.067 55.364 56.400 0.050 0.000 0.787 99 E CB 1.938 31.666 29.700 0.048 0.000 1.307 99 E HN 0.723 nan 8.360 nan 0.000 0.458 100 Q N -0.145 119.672 119.800 0.028 0.000 2.349 100 Q HA 0.264 4.604 4.340 -0.001 0.000 0.287 100 Q C 0.658 176.673 176.000 0.025 0.000 1.044 100 Q CA 0.682 56.498 55.803 0.021 0.000 0.918 100 Q CB 0.240 28.987 28.738 0.015 0.000 1.242 100 Q HN 0.801 nan 8.270 nan 0.000 0.405 101 G N 1.761 110.576 108.800 0.024 0.000 2.175 101 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.244 101 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.244 101 G C -0.474 174.452 174.900 0.044 0.000 0.982 101 G CA 0.107 45.224 45.100 0.029 0.000 0.641 101 G HN 0.713 nan 8.290 nan 0.000 0.527 102 D N -0.116 120.315 120.400 0.052 0.000 2.354 102 D HA 0.526 5.165 4.640 -0.001 0.000 0.247 102 D C 0.212 176.574 176.300 0.103 0.000 1.138 102 D CA -0.080 53.964 54.000 0.073 0.000 0.958 102 D CB 0.628 41.468 40.800 0.067 0.000 1.144 102 D HN 0.367 nan 8.370 nan 0.000 0.458 103 H N -0.224 118.845 119.070 -0.002 0.000 2.538 103 H HA 0.472 5.028 4.556 -0.001 0.000 0.353 103 H C -1.514 173.799 175.328 -0.026 0.000 1.109 103 H CA -0.766 55.267 56.048 -0.025 0.000 1.192 103 H CB 1.166 30.917 29.762 -0.020 0.000 1.555 103 H HN -0.004 nan 8.280 nan 0.000 0.518 104 V N 6.439 126.004 119.914 -0.582 0.000 2.398 104 V HA 0.159 4.278 4.120 -0.001 0.000 0.286 104 V C -0.338 175.294 176.094 -0.770 0.000 1.026 104 V CA -0.765 61.234 62.300 -0.501 0.000 0.868 104 V CB 1.441 33.092 31.823 -0.286 0.000 0.982 104 V HN 0.506 nan 8.190 nan 0.000 0.443 105 L N 6.682 127.646 121.223 -0.431 0.000 2.298 105 L HA 0.720 5.059 4.340 -0.001 0.000 0.284 105 L C -0.523 176.397 176.870 0.082 0.000 1.013 105 L CA 0.049 54.772 54.840 -0.195 0.000 0.824 105 L CB 1.123 43.193 42.059 0.018 0.000 1.221 105 L HN 0.794 nan 8.230 nan 0.000 0.418 106 M N 3.715 123.295 119.600 -0.034 0.000 2.464 106 M HA 0.386 4.866 4.480 -0.001 0.000 0.308 106 M C -0.400 175.742 176.300 -0.263 0.000 1.127 106 M CA -0.432 54.897 55.300 0.047 0.000 0.913 106 M CB 2.158 34.712 32.600 -0.076 0.000 1.689 106 M HN 0.673 nan 8.290 nan 0.000 0.445 107 T N 1.786 116.028 114.554 -0.521 0.000 2.928 107 T HA 0.058 4.407 4.350 -0.001 0.000 0.305 107 T C 1.113 175.693 174.700 -0.199 0.000 1.035 107 T CA 0.215 61.762 62.100 -0.922 0.000 1.145 107 T CB 0.156 68.837 68.868 -0.312 0.000 0.963 107 T HN 0.873 nan 8.240 nan 0.000 0.545 108 N N 2.631 121.220 118.700 -0.185 0.000 2.550 108 N HA -0.065 4.674 4.740 -0.001 0.000 0.186 108 N C 1.318 176.789 175.510 -0.065 0.000 1.110 108 N CA 1.143 54.164 53.050 -0.049 0.000 0.912 108 N CB -0.484 37.966 38.487 -0.061 0.000 0.968 108 N HN 0.662 nan 8.380 nan 0.000 0.448 109 T N -3.847 110.682 114.554 -0.043 0.000 3.188 109 T HA 0.499 4.848 4.350 -0.001 0.000 0.250 109 T C 0.687 175.417 174.700 0.049 0.000 1.077 109 T CA -0.315 61.777 62.100 -0.014 0.000 0.967 109 T CB -0.453 68.389 68.868 -0.043 0.000 1.006 109 T HN 0.369 nan 8.240 nan 0.000 0.552 110 A N 1.458 124.336 122.820 0.098 0.000 2.462 110 A HA 0.397 4.716 4.320 -0.001 0.000 0.243 110 A C 0.040 177.738 177.584 0.191 0.000 1.076 110 A CA -0.626 51.533 52.037 0.205 0.000 0.773 110 A CB -0.374 18.765 19.000 0.232 0.000 1.010 110 A HN 0.529 nan 8.150 nan 0.000 0.493 111 Y N 1.322 121.691 120.300 0.115 0.000 3.032 111 Y HA -0.151 4.399 4.550 -0.001 0.000 0.344 111 Y C 1.461 177.384 175.900 0.040 0.000 1.273 111 Y CA 1.280 59.434 58.100 0.090 0.000 1.588 111 Y CB 0.271 38.811 38.460 0.134 0.000 1.209 111 Y HN 0.988 nan 8.280 nan 0.000 0.597 112 E N 5.460 125.433 120.200 -0.377 0.000 2.086 112 E HA -0.223 4.127 4.350 -0.001 0.000 0.200 112 E C -0.942 175.438 176.600 -0.367 0.000 1.012 112 E CA 1.830 58.022 56.400 -0.347 0.000 0.812 112 E CB -0.606 28.927 29.700 -0.279 0.000 0.743 112 E HN 0.648 nan 8.360 nan 0.000 0.453 113 P HA -0.048 nan 4.420 nan 0.000 0.222 113 P C 1.036 178.271 177.300 -0.108 0.000 1.147 113 P CA 1.172 64.084 63.100 -0.314 0.000 0.790 113 P CB 0.129 31.621 31.700 -0.347 0.000 0.780 114 S N -0.562 115.086 115.700 -0.086 0.000 2.387 114 S HA -0.144 4.325 4.470 -0.001 0.000 0.226 114 S C 1.898 176.532 174.600 0.056 0.000 1.026 114 S CA 1.035 59.228 58.200 -0.012 0.000 0.972 114 S CB -0.668 62.498 63.200 -0.058 0.000 0.814 114 S HN 0.333 nan 8.310 nan 0.000 0.477 115 Q N 0.920 120.757 119.800 0.061 0.000 2.046 115 Q HA -0.116 4.223 4.340 -0.001 0.000 0.200 115 Q C 1.484 177.588 176.000 0.173 0.000 0.975 115 Q CA 1.226 57.156 55.803 0.212 0.000 0.836 115 Q CB -0.267 28.432 28.738 -0.064 0.000 0.896 115 Q HN 0.394 nan 8.270 nan 0.000 0.428 116 D N 0.449 120.872 120.400 0.037 0.000 2.144 116 D HA -0.153 4.486 4.640 -0.001 0.000 0.199 116 D C 1.525 177.864 176.300 0.065 0.000 0.984 116 D CA 0.732 54.745 54.000 0.021 0.000 0.834 116 D CB -0.278 40.502 40.800 -0.033 0.000 0.955 116 D HN 0.155 nan 8.370 nan 0.000 0.465 117 F N 1.285 121.214 119.950 -0.034 0.000 2.126 117 F HA -0.267 4.260 4.527 -0.001 0.000 0.299 117 F C 2.180 177.974 175.800 -0.011 0.000 1.096 117 F CA 1.164 59.146 58.000 -0.031 0.000 1.255 117 F CB -0.505 38.462 39.000 -0.055 0.000 0.997 117 F HN -0.019 nan 8.300 nan 0.000 0.479 118 C N 0.348 119.519 119.300 -0.215 0.000 2.432 118 C HA -0.148 4.311 4.460 -0.001 0.000 0.277 118 C C 3.282 178.171 174.990 -0.168 0.000 1.249 118 C CA 1.644 60.486 59.018 -0.294 0.000 1.725 118 C CB -1.447 26.238 27.740 -0.092 0.000 2.028 118 C HN 0.732 nan 8.230 nan 0.000 0.477 119 S N 0.527 116.239 115.700 0.021 0.000 2.414 119 S HA -0.044 4.425 4.470 -0.001 0.000 0.227 119 S C 1.586 176.169 174.600 -0.028 0.000 1.022 119 S CA 1.003 59.235 58.200 0.054 0.000 0.958 119 S CB -0.330 62.955 63.200 0.142 0.000 0.797 119 S HN 0.685 nan 8.310 nan 0.000 0.493 120 K N -0.020 120.345 120.400 -0.059 0.000 2.242 120 K HA 0.318 4.637 4.320 -0.001 0.000 0.200 120 K C 1.540 178.081 176.600 -0.098 0.000 1.050 120 K CA 0.409 56.661 56.287 -0.058 0.000 0.981 120 K CB 0.062 32.544 32.500 -0.029 0.000 0.795 120 K HN 0.290 nan 8.250 nan 0.000 0.477 121 I N 0.700 121.150 120.570 -0.199 0.000 2.681 121 I HA -0.043 4.126 4.170 -0.001 0.000 0.247 121 I C 2.087 178.035 176.117 -0.282 0.000 1.091 121 I CA 0.886 62.055 61.300 -0.219 0.000 1.442 121 I CB -0.885 36.992 38.000 -0.206 0.000 1.219 121 I HN 0.055 nan 8.210 nan 0.000 0.451 122 L N 1.273 122.199 121.223 -0.496 0.000 2.127 122 L HA -0.208 4.131 4.340 -0.001 0.000 0.211 122 L C 2.710 179.474 176.870 -0.177 0.000 1.089 122 L CA 1.664 56.294 54.840 -0.351 0.000 0.757 122 L CB -0.627 41.180 42.059 -0.421 0.000 0.899 122 L HN 0.322 nan 8.230 nan 0.000 0.434 123 S N 0.641 116.254 115.700 -0.146 0.000 2.399 123 S HA -0.216 4.253 4.470 -0.001 0.000 0.231 123 S C 1.737 176.306 174.600 -0.052 0.000 1.022 123 S CA 1.266 59.421 58.200 -0.074 0.000 0.983 123 S CB -0.434 62.740 63.200 -0.044 0.000 0.803 123 S HN 0.593 nan 8.310 nan 0.000 0.480 124 K N 1.221 121.586 120.400 -0.057 0.000 2.487 124 K HA 0.222 4.541 4.320 -0.001 0.000 0.192 124 K C 1.104 177.687 176.600 -0.028 0.000 1.027 124 K CA 0.427 56.693 56.287 -0.034 0.000 1.054 124 K CB -0.382 32.101 32.500 -0.029 0.000 0.824 124 K HN 0.386 nan 8.250 nan 0.000 0.510 125 L N 0.728 121.928 121.223 -0.038 0.000 2.818 125 L HA 0.329 4.669 4.340 -0.001 0.000 0.243 125 L C 0.554 177.414 176.870 -0.015 0.000 1.185 125 L CA 0.041 54.868 54.840 -0.022 0.000 0.988 125 L CB 0.421 42.466 42.059 -0.023 0.000 1.292 125 L HN 0.491 nan 8.230 nan 0.000 0.519 126 G N 0.717 109.507 108.800 -0.017 0.000 2.147 126 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.244 126 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.244 126 G C -0.076 174.822 174.900 -0.003 0.000 1.005 126 G CA 0.047 45.144 45.100 -0.006 0.000 0.713 126 G HN 0.147 nan 8.290 nan 0.000 0.515 127 V N 1.534 121.436 119.914 -0.020 0.000 2.417 127 V HA 0.733 4.852 4.120 -0.001 0.000 0.291 127 V C 0.800 176.876 176.094 -0.031 0.000 1.024 127 V CA 0.032 62.320 62.300 -0.020 0.000 0.861 127 V CB 1.666 33.464 31.823 -0.042 0.000 0.985 127 V HN 0.707 nan 8.190 nan 0.000 0.436 128 T N 1.330 115.891 114.554 0.010 0.000 2.934 128 T HA 0.714 5.063 4.350 -0.001 0.000 0.283 128 T C -0.194 174.490 174.700 -0.027 0.000 1.005 128 T CA -0.600 61.517 62.100 0.028 0.000 1.041 128 T CB 1.755 70.683 68.868 0.101 0.000 1.042 128 T HN 0.557 nan 8.240 nan 0.000 0.505 129 T N 1.699 116.189 114.554 -0.106 0.000 2.916 129 T HA 0.694 5.043 4.350 -0.001 0.000 0.298 129 T C -0.413 174.031 174.700 -0.426 0.000 1.031 129 T CA -0.850 61.004 62.100 -0.410 0.000 0.993 129 T CB 1.640 70.151 68.868 -0.595 0.000 1.045 129 T HN 1.007 nan 8.240 nan 0.000 0.454 130 S N 0.966 116.367 115.700 -0.500 0.000 2.709 130 S HA 0.885 5.354 4.470 -0.001 0.000 0.302 130 S C -1.797 172.349 174.600 -0.758 0.000 1.127 130 S CA -1.087 56.857 58.200 -0.427 0.000 0.905 130 S CB 1.419 64.724 63.200 0.175 0.000 1.151 130 S HN 0.723 nan 8.310 nan 0.000 0.510 131 W N 0.385 121.739 121.300 0.089 0.000 2.882 131 W HA 0.765 5.425 4.660 -0.001 0.000 0.345 131 W C -1.005 175.491 176.519 -0.040 0.000 1.125 131 W CA -1.039 56.296 57.345 -0.016 0.000 1.167 131 W CB 0.891 30.311 29.460 -0.066 0.000 1.431 131 W HN 0.769 nan 8.180 nan 0.000 0.543 132 F N -0.701 119.281 119.950 0.052 0.000 2.599 132 F HA 0.510 5.037 4.527 -0.001 0.000 0.311 132 F C -0.439 175.370 175.800 0.016 0.000 1.076 132 F CA -1.582 56.303 58.000 -0.191 0.000 0.937 132 F CB 1.153 39.901 39.000 -0.420 0.000 1.282 132 F HN 0.269 nan 8.300 nan 0.000 0.460 133 D N 3.612 124.146 120.400 0.224 0.000 2.389 133 D HA 0.135 4.774 4.640 -0.001 0.000 0.247 133 D C -1.645 174.850 176.300 0.326 0.000 1.128 133 D CA -1.576 52.539 54.000 0.192 0.000 0.884 133 D CB 1.930 42.845 40.800 0.190 0.000 1.194 133 D HN 0.378 nan 8.370 nan 0.000 0.441 134 P HA -0.068 nan 4.420 nan 0.000 0.223 134 P C 1.215 178.782 177.300 0.446 0.000 1.151 134 P CA 0.643 63.995 63.100 0.420 0.000 0.787 134 P CB 0.291 32.077 31.700 0.143 0.000 0.788 135 L N -1.048 120.357 121.223 0.304 0.000 2.653 135 L HA 0.119 4.458 4.340 -0.001 0.000 0.232 135 L C 2.035 179.041 176.870 0.228 0.000 1.169 135 L CA -0.259 54.752 54.840 0.285 0.000 0.951 135 L CB -0.487 41.726 42.059 0.257 0.000 1.181 135 L HN -0.117 nan 8.230 nan 0.000 0.460 136 I N 0.517 121.226 120.570 0.231 0.000 2.493 136 I HA -0.029 4.140 4.170 -0.001 0.000 0.254 136 I C 1.812 177.973 176.117 0.074 0.000 1.160 136 I CA 0.969 62.371 61.300 0.169 0.000 1.445 136 I CB -0.571 37.552 38.000 0.205 0.000 1.086 136 I HN 0.354 nan 8.210 nan 0.000 0.433 137 G N 0.427 109.235 108.800 0.014 0.000 2.651 137 G HA2 -0.438 3.521 3.960 -0.001 0.000 0.315 137 G HA3 -0.438 3.521 3.960 -0.001 0.000 0.315 137 G C 1.242 176.098 174.900 -0.074 0.000 1.258 137 G CA 1.085 46.141 45.100 -0.073 0.000 1.002 137 G HN 0.869 nan 8.290 nan 0.000 0.551 138 A N -0.966 121.827 122.820 -0.044 0.000 2.121 138 A HA 0.138 4.457 4.320 -0.001 0.000 0.218 138 A C 1.838 179.408 177.584 -0.024 0.000 1.154 138 A CA 2.192 54.207 52.037 -0.038 0.000 0.679 138 A CB -0.298 18.692 19.000 -0.016 0.000 0.795 138 A HN 0.566 nan 8.150 nan 0.000 0.458 139 D N -0.473 119.928 120.400 0.002 0.000 2.363 139 D HA -0.012 4.627 4.640 -0.001 0.000 0.226 139 D C 1.435 177.758 176.300 0.038 0.000 1.020 139 D CA 0.124 54.138 54.000 0.022 0.000 0.892 139 D CB -0.175 40.658 40.800 0.055 0.000 0.900 139 D HN 0.571 nan 8.370 nan 0.000 0.531 140 I N 0.862 121.424 120.570 -0.013 0.000 2.399 140 I HA -0.284 3.885 4.170 -0.001 0.000 0.254 140 I C 2.226 178.341 176.117 -0.004 0.000 1.146 140 I CA 0.749 62.020 61.300 -0.048 0.000 1.412 140 I CB 0.128 37.939 38.000 -0.314 0.000 1.076 140 I HN -0.068 nan 8.210 nan 0.000 0.432 141 V N -1.326 118.571 119.914 -0.030 0.000 2.370 141 V HA -0.337 3.783 4.120 -0.001 0.000 0.252 141 V C 2.262 178.335 176.094 -0.035 0.000 1.068 141 V CA 2.060 64.342 62.300 -0.029 0.000 1.061 141 V CB -1.313 30.492 31.823 -0.030 0.000 0.656 141 V HN 0.418 nan 8.190 nan 0.000 0.455 142 K N -0.319 120.041 120.400 -0.066 0.000 2.280 142 K HA -0.137 4.183 4.320 -0.001 0.000 0.202 142 K C 1.822 178.264 176.600 -0.264 0.000 1.047 142 K CA 1.940 58.123 56.287 -0.173 0.000 0.942 142 K CB -0.299 32.057 32.500 -0.240 0.000 0.739 142 K HN 0.709 nan 8.250 nan 0.000 0.457 143 H N -0.590 118.481 119.070 0.002 0.000 2.622 143 H HA 0.199 4.755 4.556 -0.001 0.000 0.269 143 H C -0.072 175.283 175.328 0.045 0.000 0.977 143 H CA -0.311 55.760 56.048 0.039 0.000 1.179 143 H CB 0.356 30.164 29.762 0.076 0.000 1.458 143 H HN -0.078 nan 8.280 nan 0.000 0.531 144 L N 1.833 123.113 121.223 0.095 0.000 2.416 144 L HA 0.140 4.479 4.340 -0.001 0.000 0.272 144 L C 0.079 176.961 176.870 0.019 0.000 1.161 144 L CA 0.194 55.078 54.840 0.073 0.000 0.845 144 L CB 0.809 42.885 42.059 0.028 0.000 1.119 144 L HN 0.271 nan 8.230 nan 0.000 0.464 145 Q N 3.351 123.161 119.800 0.016 0.000 2.297 145 Q HA 0.307 4.646 4.340 -0.001 0.000 0.269 145 Q C -1.702 174.295 176.000 -0.005 0.000 1.051 145 Q CA -1.812 53.958 55.803 -0.056 0.000 0.869 145 Q CB 1.664 30.276 28.738 -0.210 0.000 1.346 145 Q HN 0.312 nan 8.270 nan 0.000 0.457 146 P HA -0.190 nan 4.420 nan 0.000 0.216 146 P C 0.427 177.740 177.300 0.021 0.000 1.150 146 P CA 1.462 64.562 63.100 0.001 0.000 0.843 146 P CB 0.138 31.833 31.700 -0.008 0.000 0.787 147 N N -2.224 116.492 118.700 0.027 0.000 2.268 147 N HA -0.004 4.735 4.740 -0.001 0.000 0.204 147 N C -0.431 175.151 175.510 0.120 0.000 1.124 147 N CA 0.225 53.310 53.050 0.059 0.000 0.838 147 N CB -1.183 37.334 38.487 0.050 0.000 0.994 147 N HN -0.093 nan 8.380 nan 0.000 0.489 148 T N 1.367 116.013 114.554 0.152 0.000 2.765 148 T HA 0.014 4.363 4.350 -0.001 0.000 0.284 148 T C 1.037 175.791 174.700 0.091 0.000 0.946 148 T CA 0.177 62.396 62.100 0.199 0.000 1.185 148 T CB 1.237 70.243 68.868 0.231 0.000 0.887 148 T HN 0.199 nan 8.240 nan 0.000 0.532 149 K N 3.533 123.973 120.400 0.067 0.000 2.244 149 K HA 0.305 4.625 4.320 -0.001 0.000 0.200 149 K C 0.257 176.875 176.600 0.030 0.000 1.052 149 K CA 0.684 57.005 56.287 0.057 0.000 0.980 149 K CB 0.407 32.957 32.500 0.083 0.000 0.838 149 K HN 0.619 nan 8.250 nan 0.000 0.481 150 I N 0.963 121.542 120.570 0.015 0.000 2.545 150 I HA 0.271 4.440 4.170 -0.001 0.000 0.292 150 I C -1.240 174.889 176.117 0.021 0.000 1.040 150 I CA -1.270 60.043 61.300 0.022 0.000 1.068 150 I CB 2.492 40.539 38.000 0.078 0.000 1.251 150 I HN -0.337 nan 8.210 nan 0.000 0.424 151 V N 6.102 126.039 119.914 0.038 0.000 2.357 151 V HA 0.330 4.449 4.120 -0.001 0.000 0.284 151 V C -0.848 175.338 176.094 0.152 0.000 1.018 151 V CA -0.548 61.799 62.300 0.080 0.000 0.841 151 V CB 1.537 33.357 31.823 -0.005 0.000 0.991 151 V HN 0.420 nan 8.190 nan 0.000 0.437 152 F N 6.386 126.412 119.950 0.126 0.000 2.361 152 F HA 0.640 5.166 4.527 -0.001 0.000 0.364 152 F C -0.273 175.648 175.800 0.201 0.000 1.117 152 F CA -0.461 57.616 58.000 0.129 0.000 1.071 152 F CB 0.801 39.858 39.000 0.095 0.000 1.188 152 F HN 0.293 nan 8.300 nan 0.000 0.464 153 L N 4.607 125.782 121.223 -0.079 0.000 2.344 153 L HA 0.560 4.900 4.340 -0.001 0.000 0.272 153 L C -0.682 176.265 176.870 0.129 0.000 1.035 153 L CA -0.830 54.102 54.840 0.152 0.000 0.807 153 L CB 1.914 44.009 42.059 0.061 0.000 1.237 153 L HN 0.534 nan 8.230 nan 0.000 0.442 154 E N 1.309 121.729 120.200 0.367 0.000 2.281 154 E HA 0.373 4.722 4.350 -0.001 0.000 0.266 154 E C -1.651 174.918 176.600 -0.052 0.000 0.893 154 E CA -0.196 56.305 56.400 0.168 0.000 0.798 154 E CB 1.895 31.729 29.700 0.223 0.000 1.245 154 E HN 0.459 nan 8.360 nan 0.000 0.410 155 S N 4.948 120.616 115.700 -0.055 0.000 2.672 155 S HA 0.532 5.002 4.470 -0.001 0.000 0.291 155 S C -2.720 171.839 174.600 -0.069 0.000 1.145 155 S CA -1.470 56.609 58.200 -0.202 0.000 1.013 155 S CB 1.173 64.265 63.200 -0.180 0.000 1.017 155 S HN 0.346 nan 8.310 nan 0.000 0.487 156 P HA 0.236 nan 4.420 nan 0.000 0.270 156 P C 0.256 177.359 177.300 -0.329 0.000 1.223 156 P CA -0.078 62.717 63.100 -0.508 0.000 0.785 156 P CB 0.303 31.412 31.700 -0.986 0.000 0.923 157 G N 0.780 109.401 108.800 -0.298 0.000 2.606 157 G HA2 0.203 4.162 3.960 -0.001 0.000 0.252 157 G HA3 0.203 4.162 3.960 -0.001 0.000 0.252 157 G C -0.239 174.590 174.900 -0.118 0.000 1.206 157 G CA -0.300 44.699 45.100 -0.169 0.000 0.861 157 G HN 0.426 nan 8.290 nan 0.000 0.561 158 S N -0.184 115.512 115.700 -0.006 0.000 2.533 158 S HA 0.201 4.671 4.470 -0.001 0.000 0.282 158 S C 1.436 176.020 174.600 -0.025 0.000 1.304 158 S CA 0.374 58.596 58.200 0.037 0.000 1.063 158 S CB 0.138 63.455 63.200 0.195 0.000 0.881 158 S HN 0.627 nan 8.310 nan 0.000 0.493 159 I N 0.376 120.898 120.570 -0.080 0.000 4.538 159 I HA -0.423 3.746 4.170 -0.001 0.000 0.053 159 I C 1.927 177.950 176.117 -0.156 0.000 0.613 159 I CA 1.873 63.111 61.300 -0.103 0.000 0.944 159 I CB -1.720 36.262 38.000 -0.030 0.000 0.852 159 I HN 0.710 nan 8.210 nan 0.000 0.162 160 T N -0.955 113.522 114.554 -0.128 0.000 3.067 160 T HA 0.214 4.563 4.350 -0.001 0.000 0.257 160 T C 0.975 175.575 174.700 -0.167 0.000 1.105 160 T CA 0.756 62.768 62.100 -0.146 0.000 1.104 160 T CB 0.416 69.245 68.868 -0.064 0.000 0.925 160 T HN 0.424 nan 8.240 nan 0.000 0.498 161 M N -0.597 118.878 119.600 -0.208 0.000 2.921 161 M HA -0.131 4.348 4.480 -0.001 0.000 0.206 161 M C -0.697 175.422 176.300 -0.301 0.000 0.574 161 M CA 0.163 55.277 55.300 -0.311 0.000 0.746 161 M CB -3.049 29.358 32.600 -0.323 0.000 2.693 161 M HN 0.407 nan 8.290 nan 0.000 0.439 162 E N 0.480 120.552 120.200 -0.213 0.000 2.344 162 E HA 0.454 4.803 4.350 -0.001 0.000 0.270 162 E C 0.253 176.722 176.600 -0.218 0.000 1.021 162 E CA -0.189 56.118 56.400 -0.155 0.000 0.887 162 E CB 0.928 30.585 29.700 -0.071 0.000 0.997 162 E HN 0.219 nan 8.360 nan 0.000 0.429 163 V N 4.804 124.641 119.914 -0.128 0.000 2.465 163 V HA 0.080 4.199 4.120 -0.001 0.000 0.279 163 V C 0.158 176.348 176.094 0.161 0.000 1.045 163 V CA -0.725 61.533 62.300 -0.070 0.000 0.938 163 V CB 0.663 32.471 31.823 -0.026 0.000 0.986 163 V HN 0.657 nan 8.190 nan 0.000 0.467 164 H N 2.519 121.645 119.070 0.093 0.000 2.707 164 H HA 0.104 4.660 4.556 -0.001 0.000 0.359 164 H C 0.035 175.276 175.328 -0.146 0.000 1.113 164 H CA -0.223 55.841 56.048 0.026 0.000 1.422 164 H CB 0.722 30.471 29.762 -0.022 0.000 1.443 164 H HN 0.615 nan 8.280 nan 0.000 0.591 165 D N 3.360 123.489 120.400 -0.451 0.000 2.517 165 D HA 0.038 4.677 4.640 -0.001 0.000 0.220 165 D C 0.974 177.081 176.300 -0.322 0.000 1.158 165 D CA -0.115 53.315 54.000 -0.950 0.000 0.992 165 D CB -0.112 39.777 40.800 -1.519 0.000 1.058 165 D HN 0.205 nan 8.370 nan 0.000 0.516 166 V N 4.712 124.545 119.914 -0.136 0.000 2.255 166 V HA -0.185 3.934 4.120 -0.001 0.000 0.247 166 V C -0.591 175.526 176.094 0.038 0.000 1.051 166 V CA 1.634 63.912 62.300 -0.037 0.000 1.018 166 V CB -1.157 30.669 31.823 0.006 0.000 0.641 166 V HN 0.466 nan 8.190 nan 0.000 0.445 167 P HA -0.230 nan 4.420 nan 0.000 0.216 167 P C 1.630 178.948 177.300 0.029 0.000 1.154 167 P CA 2.371 65.561 63.100 0.150 0.000 0.865 167 P CB -0.174 31.638 31.700 0.186 0.000 0.789 168 A N -1.221 121.572 122.820 -0.045 0.000 1.897 168 A HA -0.129 4.190 4.320 -0.001 0.000 0.215 168 A C 2.249 179.784 177.584 -0.082 0.000 1.181 168 A CA 1.233 53.230 52.037 -0.067 0.000 0.620 168 A CB -1.459 17.476 19.000 -0.110 0.000 0.821 168 A HN 0.104 nan 8.150 nan 0.000 0.443 169 I N -0.604 119.896 120.570 -0.117 0.000 2.202 169 I HA -0.201 3.968 4.170 -0.001 0.000 0.242 169 I C 2.383 178.434 176.117 -0.110 0.000 1.091 169 I CA 1.092 62.299 61.300 -0.156 0.000 1.368 169 I CB -0.309 37.555 38.000 -0.228 0.000 1.058 169 I HN 0.148 nan 8.210 nan 0.000 0.410 170 V N 1.062 120.942 119.914 -0.057 0.000 2.261 170 V HA -0.312 3.807 4.120 -0.001 0.000 0.246 170 V C 2.735 178.814 176.094 -0.025 0.000 1.047 170 V CA 2.062 64.346 62.300 -0.026 0.000 1.015 170 V CB -1.010 30.832 31.823 0.031 0.000 0.642 170 V HN 0.504 nan 8.190 nan 0.000 0.446 171 A N -0.076 122.734 122.820 -0.016 0.000 1.917 171 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 171 A C 2.399 179.965 177.584 -0.029 0.000 1.182 171 A CA 2.390 54.416 52.037 -0.017 0.000 0.633 171 A CB -0.801 18.193 19.000 -0.010 0.000 0.819 171 A HN 0.608 nan 8.150 nan 0.000 0.448 172 A N -0.811 121.982 122.820 -0.045 0.000 1.898 172 A HA 0.056 4.375 4.320 -0.001 0.000 0.216 172 A C 2.237 179.791 177.584 -0.051 0.000 1.181 172 A CA 1.682 53.690 52.037 -0.049 0.000 0.620 172 A CB -0.823 18.138 19.000 -0.065 0.000 0.819 172 A HN 0.379 nan 8.150 nan 0.000 0.442 173 V N 0.216 120.092 119.914 -0.064 0.000 2.307 173 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 173 V C 2.665 178.738 176.094 -0.035 0.000 1.045 173 V CA 1.896 64.161 62.300 -0.058 0.000 1.024 173 V CB -0.768 31.012 31.823 -0.073 0.000 0.651 173 V HN 0.428 nan 8.190 nan 0.000 0.449 174 R N 0.957 121.439 120.500 -0.030 0.000 2.152 174 R HA -0.094 4.245 4.340 -0.001 0.000 0.232 174 R C 2.528 178.819 176.300 -0.016 0.000 1.117 174 R CA 1.590 57.678 56.100 -0.020 0.000 0.981 174 R CB -1.249 29.041 30.300 -0.017 0.000 0.870 174 R HN 0.732 nan 8.270 nan 0.000 0.451 175 S N -0.771 114.918 115.700 -0.018 0.000 2.481 175 S HA -0.006 4.463 4.470 -0.001 0.000 0.231 175 S C 1.784 176.377 174.600 -0.013 0.000 0.996 175 S CA 0.801 58.992 58.200 -0.014 0.000 0.942 175 S CB 0.120 63.311 63.200 -0.015 0.000 0.768 175 S HN 0.043 nan 8.310 nan 0.000 0.520 176 V N -0.169 119.737 119.914 -0.014 0.000 3.058 176 V HA 0.330 4.449 4.120 -0.001 0.000 0.233 176 V C 0.333 176.424 176.094 -0.005 0.000 1.255 176 V CA 0.227 62.521 62.300 -0.010 0.000 1.267 176 V CB 0.868 32.682 31.823 -0.014 0.000 1.049 176 V HN 0.363 nan 8.190 nan 0.000 0.486 177 V N 2.843 122.754 119.914 -0.005 0.000 2.320 177 V HA 0.279 4.399 4.120 -0.001 0.000 0.257 177 V C -1.713 174.379 176.094 -0.003 0.000 0.996 177 V CA -0.788 61.513 62.300 0.001 0.000 0.928 177 V CB 0.935 32.764 31.823 0.010 0.000 1.169 177 V HN 0.327 nan 8.190 nan 0.000 0.475 178 P HA -0.157 nan 4.420 nan 0.000 0.219 178 P C 0.905 178.203 177.300 -0.003 0.000 1.146 178 P CA 1.411 64.507 63.100 -0.005 0.000 0.808 178 P CB 0.243 31.942 31.700 -0.002 0.000 0.779 179 D N -0.865 119.537 120.400 0.004 0.000 2.328 179 D HA 0.135 4.774 4.640 -0.001 0.000 0.221 179 D C 0.559 176.861 176.300 0.002 0.000 1.072 179 D CA -0.431 53.574 54.000 0.008 0.000 0.850 179 D CB -0.737 40.076 40.800 0.022 0.000 0.922 179 D HN 0.031 nan 8.370 nan 0.000 0.516 180 A N 0.781 123.597 122.820 -0.007 0.000 2.507 180 A HA 0.321 4.640 4.320 -0.001 0.000 0.235 180 A C 0.397 177.947 177.584 -0.058 0.000 1.070 180 A CA -0.195 51.831 52.037 -0.017 0.000 0.768 180 A CB 0.146 19.137 19.000 -0.015 0.000 1.011 180 A HN 0.270 nan 8.150 nan 0.000 0.502 181 I N 2.603 123.115 120.570 -0.096 0.000 2.297 181 I HA 0.232 4.401 4.170 -0.001 0.000 0.291 181 I C -0.085 175.951 176.117 -0.134 0.000 1.033 181 I CA 0.094 61.272 61.300 -0.203 0.000 1.253 181 I CB 0.111 37.828 38.000 -0.473 0.000 1.396 181 I HN 0.392 nan 8.210 nan 0.000 0.476 182 I N 7.170 127.672 120.570 -0.113 0.000 2.331 182 I HA 0.412 4.581 4.170 -0.001 0.000 0.292 182 I C 0.125 176.182 176.117 -0.099 0.000 0.998 182 I CA -0.205 61.048 61.300 -0.078 0.000 1.267 182 I CB 1.012 38.980 38.000 -0.054 0.000 1.386 182 I HN 0.404 nan 8.210 nan 0.000 0.476 183 M N 6.959 126.480 119.600 -0.131 0.000 2.591 183 M HA 0.595 5.074 4.480 -0.001 0.000 0.306 183 M C -0.979 175.089 176.300 -0.387 0.000 1.190 183 M CA -0.684 54.489 55.300 -0.211 0.000 0.889 183 M CB 3.355 35.844 32.600 -0.186 0.000 1.728 183 M HN 0.495 nan 8.290 nan 0.000 0.458 184 I N 0.905 121.277 120.570 -0.330 0.000 2.582 184 I HA 0.298 4.467 4.170 -0.001 0.000 0.292 184 I C -1.217 174.744 176.117 -0.261 0.000 1.066 184 I CA -0.486 60.620 61.300 -0.322 0.000 1.053 184 I CB 1.865 39.843 38.000 -0.036 0.000 1.241 184 I HN 0.614 nan 8.210 nan 0.000 0.421 185 D N 6.338 126.608 120.400 -0.217 0.000 2.374 185 D HA 0.060 4.700 4.640 -0.001 0.000 0.240 185 D C -0.071 176.316 176.300 0.145 0.000 1.229 185 D CA 0.451 54.495 54.000 0.073 0.000 0.895 185 D CB 0.317 41.279 40.800 0.270 0.000 1.046 185 D HN 0.614 nan 8.370 nan 0.000 0.498 186 N N 2.494 121.291 118.700 0.162 0.000 2.327 186 N HA 0.006 4.746 4.740 -0.001 0.000 0.231 186 N C 0.661 176.352 175.510 0.301 0.000 1.130 186 N CA -0.174 53.019 53.050 0.238 0.000 0.845 186 N CB 0.452 39.072 38.487 0.223 0.000 1.073 186 N HN 0.261 nan 8.380 nan 0.000 0.496 187 T N -0.634 114.110 114.554 0.317 0.000 2.777 187 T HA -0.153 4.196 4.350 -0.001 0.000 0.266 187 T C 1.230 176.281 174.700 0.586 0.000 1.040 187 T CA 0.775 63.080 62.100 0.341 0.000 1.141 187 T CB -0.270 68.730 68.868 0.220 0.000 0.868 187 T HN 0.494 nan 8.240 nan 0.000 0.444 188 W N 2.083 123.694 121.300 0.518 0.000 2.338 188 W HA -0.103 4.557 4.660 -0.001 0.000 0.304 188 W C 2.407 179.182 176.519 0.427 0.000 1.212 188 W CA 1.267 58.924 57.345 0.519 0.000 1.264 188 W CB -0.272 29.341 29.460 0.254 0.000 1.142 188 W HN 0.222 nan 8.180 nan 0.000 0.512 189 A N -0.206 123.000 122.820 0.645 0.000 2.208 189 A HA 0.388 4.707 4.320 -0.001 0.000 0.209 189 A C 1.570 179.295 177.584 0.235 0.000 1.161 189 A CA 1.091 53.406 52.037 0.464 0.000 0.782 189 A CB -1.074 18.291 19.000 0.608 0.000 0.816 189 A HN 1.006 nan 8.150 nan 0.000 0.477 190 A N -2.608 120.364 122.820 0.253 0.000 2.847 190 A HA 0.113 4.432 4.320 -0.001 0.000 0.263 190 A C 2.086 179.765 177.584 0.158 0.000 1.391 190 A CA 1.513 53.669 52.037 0.199 0.000 0.866 190 A CB -2.047 17.031 19.000 0.129 0.000 1.057 190 A HN 2.463 nan 8.150 nan 0.000 0.673 191 G N -3.567 105.342 108.800 0.181 0.000 2.220 191 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.269 191 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.269 191 G C 1.732 176.691 174.900 0.098 0.000 0.977 191 G CA 1.930 47.111 45.100 0.135 0.000 0.634 191 G HN 2.304 nan 8.290 nan 0.000 0.539 192 V N -2.637 117.342 119.914 0.108 0.000 3.359 192 V HA 0.494 4.613 4.120 -0.001 0.000 0.245 192 V C 2.290 178.441 176.094 0.095 0.000 1.247 192 V CA 1.198 63.543 62.300 0.075 0.000 1.145 192 V CB -0.248 31.611 31.823 0.061 0.000 0.906 192 V HN 0.250 nan 8.190 nan 0.000 0.464 193 L N -0.364 120.958 121.223 0.166 0.000 2.552 193 L HA 0.322 4.662 4.340 -0.001 0.000 0.227 193 L C 0.575 177.571 176.870 0.210 0.000 1.146 193 L CA 0.983 55.970 54.840 0.246 0.000 0.858 193 L CB 0.006 42.297 42.059 0.386 0.000 0.969 193 L HN 0.442 nan 8.230 nan 0.000 0.451 194 F N 0.769 120.650 119.950 -0.116 0.000 2.671 194 F HA 0.351 4.877 4.527 -0.001 0.000 0.332 194 F C -0.401 175.310 175.800 -0.148 0.000 1.189 194 F CA -1.074 56.681 58.000 -0.408 0.000 0.988 194 F CB 0.947 39.384 39.000 -0.938 0.000 1.258 194 F HN -0.303 nan 8.300 nan 0.000 0.471 195 K N 5.872 125.939 120.400 -0.555 0.000 2.150 195 K HA 0.385 4.704 4.320 -0.001 0.000 0.261 195 K C 0.890 177.254 176.600 -0.392 0.000 1.127 195 K CA 0.326 56.418 56.287 -0.326 0.000 0.989 195 K CB 1.025 33.433 32.500 -0.153 0.000 1.475 195 K HN 0.800 nan 8.250 nan 0.000 0.391 196 A N 2.696 125.301 122.820 -0.357 0.000 1.940 196 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 196 A C 1.750 179.324 177.584 -0.017 0.000 1.176 196 A CA 1.259 53.189 52.037 -0.178 0.000 0.631 196 A CB -0.146 18.901 19.000 0.079 0.000 0.814 196 A HN 0.460 nan 8.150 nan 0.000 0.446 197 L N 0.133 121.336 121.223 -0.033 0.000 2.217 197 L HA -0.081 4.258 4.340 -0.001 0.000 0.211 197 L C 1.221 178.063 176.870 -0.046 0.000 1.107 197 L CA 1.525 56.352 54.840 -0.022 0.000 0.783 197 L CB -0.718 41.323 42.059 -0.030 0.000 0.919 197 L HN 0.296 nan 8.230 nan 0.000 0.442 198 D N -1.439 118.908 120.400 -0.088 0.000 2.371 198 D HA -0.091 4.549 4.640 -0.001 0.000 0.221 198 D C 1.515 177.638 176.300 -0.295 0.000 0.986 198 D CA 0.829 54.710 54.000 -0.197 0.000 0.899 198 D CB 0.027 40.653 40.800 -0.291 0.000 0.902 198 D HN 0.275 nan 8.370 nan 0.000 0.530 199 F N -0.379 119.467 119.950 -0.173 0.000 2.664 199 F HA 0.279 4.805 4.527 -0.001 0.000 0.303 199 F C 1.740 177.505 175.800 -0.059 0.000 1.092 199 F CA -0.045 57.886 58.000 -0.114 0.000 1.305 199 F CB 0.658 39.590 39.000 -0.114 0.000 1.054 199 F HN -0.019 nan 8.300 nan 0.000 0.565 200 G N 1.237 110.065 108.800 0.047 0.000 2.136 200 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.242 200 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.242 200 G C 0.277 175.197 174.900 0.033 0.000 0.989 200 G CA -0.139 44.975 45.100 0.024 0.000 0.682 200 G HN 0.295 nan 8.290 nan 0.000 0.522 201 I N 0.665 121.267 120.570 0.054 0.000 2.581 201 I HA 0.209 4.379 4.170 -0.001 0.000 0.288 201 I C 1.146 177.264 176.117 0.001 0.000 1.047 201 I CA -0.488 60.828 61.300 0.028 0.000 1.374 201 I CB 0.710 38.745 38.000 0.058 0.000 1.423 201 I HN 0.002 nan 8.210 nan 0.000 0.549 202 D N 3.636 124.019 120.400 -0.028 0.000 2.216 202 D HA 0.053 4.692 4.640 -0.001 0.000 0.208 202 D C -0.006 176.289 176.300 -0.009 0.000 0.960 202 D CA 1.360 55.340 54.000 -0.034 0.000 0.861 202 D CB 0.657 41.398 40.800 -0.098 0.000 0.985 202 D HN 0.165 nan 8.370 nan 0.000 0.493 203 V N 0.648 120.553 119.914 -0.015 0.000 2.612 203 V HA 0.217 4.336 4.120 -0.001 0.000 0.301 203 V C -0.541 175.566 176.094 0.022 0.000 1.059 203 V CA -0.818 61.501 62.300 0.031 0.000 0.886 203 V CB 2.107 33.962 31.823 0.053 0.000 1.007 203 V HN -0.103 nan 8.190 nan 0.000 0.426 204 S N 5.773 121.504 115.700 0.051 0.000 2.438 204 S HA 0.742 5.212 4.470 -0.001 0.000 0.316 204 S C -0.656 173.994 174.600 0.082 0.000 1.084 204 S CA -0.411 57.824 58.200 0.058 0.000 1.107 204 S CB 0.229 63.469 63.200 0.067 0.000 0.981 204 S HN 0.541 nan 8.310 nan 0.000 0.466 205 I N 4.382 124.995 120.570 0.072 0.000 2.412 205 I HA 0.453 4.622 4.170 -0.001 0.000 0.296 205 I C 0.003 176.182 176.117 0.103 0.000 0.987 205 I CA -0.570 60.786 61.300 0.093 0.000 1.180 205 I CB 1.852 39.906 38.000 0.089 0.000 1.340 205 I HN 0.515 nan 8.210 nan 0.000 0.455 206 Q N 3.818 123.677 119.800 0.099 0.000 2.372 206 Q HA 0.570 4.910 4.340 -0.001 0.000 0.273 206 Q C -0.831 175.189 176.000 0.034 0.000 1.078 206 Q CA -0.986 54.866 55.803 0.081 0.000 0.806 206 Q CB 2.675 31.466 28.738 0.088 0.000 1.332 206 Q HN 0.779 nan 8.270 nan 0.000 0.435 207 A N 1.495 124.297 122.820 -0.030 0.000 2.545 207 A HA 0.377 4.696 4.320 -0.001 0.000 0.297 207 A C 1.096 178.612 177.584 -0.113 0.000 1.340 207 A CA 0.449 52.425 52.037 -0.101 0.000 1.016 207 A CB -0.305 18.556 19.000 -0.232 0.000 1.122 207 A HN 0.884 nan 8.150 nan 0.000 0.537 208 A N 2.700 125.497 122.820 -0.040 0.000 2.070 208 A HA -0.064 4.255 4.320 -0.001 0.000 0.220 208 A C 2.129 179.662 177.584 -0.084 0.000 1.159 208 A CA 2.174 54.195 52.037 -0.028 0.000 0.656 208 A CB -0.914 18.101 19.000 0.025 0.000 0.800 208 A HN 0.707 nan 8.150 nan 0.000 0.453 209 T N 0.077 114.558 114.554 -0.122 0.000 2.718 209 T HA -0.235 4.114 4.350 -0.001 0.000 0.266 209 T C 1.656 176.176 174.700 -0.300 0.000 1.033 209 T CA 2.093 64.085 62.100 -0.181 0.000 1.151 209 T CB -0.201 68.542 68.868 -0.209 0.000 0.853 209 T HN 0.486 nan 8.240 nan 0.000 0.466 210 K N 0.079 120.221 120.400 -0.431 0.000 2.465 210 K HA 0.231 4.550 4.320 -0.001 0.000 0.176 210 K C 1.748 178.052 176.600 -0.493 0.000 1.104 210 K CA 0.719 56.585 56.287 -0.702 0.000 1.160 210 K CB -0.997 30.857 32.500 -1.076 0.000 1.607 210 K HN 0.153 nan 8.250 nan 0.000 0.469 211 Y N 1.086 121.267 120.300 -0.199 0.000 2.242 211 Y HA -0.047 4.502 4.550 -0.001 0.000 0.291 211 Y C 1.994 177.884 175.900 -0.017 0.000 1.137 211 Y CA 1.039 59.095 58.100 -0.073 0.000 1.181 211 Y CB -0.462 37.984 38.460 -0.023 0.000 0.989 211 Y HN 0.088 nan 8.280 nan 0.000 0.527 212 L N -1.516 119.770 121.223 0.105 0.000 2.027 212 L HA -0.189 4.150 4.340 -0.001 0.000 0.206 212 L C 2.249 179.169 176.870 0.084 0.000 1.074 212 L CA 0.940 55.836 54.840 0.092 0.000 0.745 212 L CB -0.847 41.248 42.059 0.060 0.000 0.898 212 L HN 0.070 nan 8.230 nan 0.000 0.433 213 V N -0.244 119.700 119.914 0.049 0.000 2.270 213 V HA -0.092 4.027 4.120 -0.001 0.000 0.245 213 V C 1.865 178.088 176.094 0.216 0.000 1.043 213 V CA 1.840 64.192 62.300 0.086 0.000 1.014 213 V CB -0.779 31.062 31.823 0.029 0.000 0.645 213 V HN 0.744 nan 8.190 nan 0.000 0.447 214 G N -1.056 107.801 108.800 0.094 0.000 2.176 214 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.253 214 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.253 214 G C 0.365 175.189 174.900 -0.126 0.000 0.979 214 G CA 0.679 45.800 45.100 0.035 0.000 0.641 214 G HN 0.667 nan 8.290 nan 0.000 0.530 215 H N -0.701 118.402 119.070 0.056 0.000 3.398 215 H HA 0.458 5.013 4.556 -0.002 0.000 0.260 215 H C 1.511 176.832 175.328 -0.011 0.000 1.189 215 H CA 0.484 56.629 56.048 0.160 0.000 1.145 215 H CB 0.781 30.683 29.762 0.234 0.000 1.599 215 H HN 0.458 nan 8.280 nan 0.000 0.615 216 S N 1.153 116.831 115.700 -0.038 0.000 3.635 216 S HA -0.179 4.291 4.470 -0.001 0.000 0.328 216 S C 0.443 175.023 174.600 -0.032 0.000 1.135 216 S CA 1.190 59.322 58.200 -0.114 0.000 0.942 216 S CB -1.162 61.912 63.200 -0.210 0.000 0.930 216 S HN 0.864 nan 8.310 nan 0.000 0.512 217 D N -1.255 119.156 120.400 0.018 0.000 2.516 217 D HA 0.537 5.176 4.640 -0.001 0.000 0.241 217 D C 0.100 176.409 176.300 0.015 0.000 1.246 217 D CA 0.550 54.567 54.000 0.028 0.000 0.808 217 D CB -0.069 40.770 40.800 0.064 0.000 1.147 217 D HN 0.613 nan 8.370 nan 0.000 0.527 218 A N 0.411 123.234 122.820 0.004 0.000 2.475 218 A HA 0.783 5.103 4.320 -0.001 0.000 0.301 218 A C -0.930 176.642 177.584 -0.020 0.000 1.059 218 A CA -0.778 51.259 52.037 0.001 0.000 0.710 218 A CB 1.692 20.700 19.000 0.014 0.000 1.288 218 A HN 0.098 nan 8.150 nan 0.000 0.408 219 M N 1.818 121.411 119.600 -0.011 0.000 2.456 219 M HA 0.745 5.224 4.480 -0.001 0.000 0.324 219 M C -0.870 175.437 176.300 0.011 0.000 1.124 219 M CA -0.491 54.799 55.300 -0.018 0.000 0.959 219 M CB 2.031 34.622 32.600 -0.015 0.000 1.692 219 M HN 0.748 nan 8.290 nan 0.000 0.444 220 I N 0.578 121.158 120.570 0.017 0.000 2.714 220 I HA 0.615 4.784 4.170 -0.001 0.000 0.290 220 I C -1.626 174.537 176.117 0.076 0.000 1.663 220 I CA -0.208 61.130 61.300 0.064 0.000 1.011 220 I CB 1.796 39.829 38.000 0.056 0.000 1.462 220 I HN 0.767 nan 8.210 nan 0.000 0.476 221 G N 3.360 112.259 108.800 0.165 0.000 2.453 221 G HA2 0.752 4.711 3.960 -0.001 0.000 0.323 221 G HA3 0.752 4.711 3.960 -0.001 0.000 0.323 221 G C -0.926 174.169 174.900 0.325 0.000 1.198 221 G CA -0.288 44.925 45.100 0.189 0.000 0.959 221 G HN 0.745 nan 8.290 nan 0.000 0.482 222 T N -2.138 112.576 114.554 0.265 0.000 2.900 222 T HA 0.763 5.112 4.350 -0.001 0.000 0.295 222 T C -0.545 174.335 174.700 0.300 0.000 1.044 222 T CA -0.635 61.639 62.100 0.291 0.000 0.995 222 T CB 2.162 71.128 68.868 0.164 0.000 1.072 222 T HN 1.489 nan 8.240 nan 0.000 0.473 223 A N 2.228 125.264 122.820 0.361 0.000 2.410 223 A HA 0.666 4.986 4.320 -0.001 0.000 0.289 223 A C -0.511 177.207 177.584 0.224 0.000 1.200 223 A CA -0.731 51.485 52.037 0.298 0.000 0.751 223 A CB 0.967 20.220 19.000 0.422 0.000 1.161 223 A HN 0.875 nan 8.150 nan 0.000 0.459 224 V N 1.610 121.606 119.914 0.137 0.000 2.498 224 V HA 0.336 4.455 4.120 -0.001 0.000 0.279 224 V C 0.067 176.203 176.094 0.070 0.000 1.048 224 V CA -0.323 62.017 62.300 0.067 0.000 0.967 224 V CB 0.797 32.634 31.823 0.024 0.000 0.988 224 V HN 0.937 nan 8.190 nan 0.000 0.473 225 C N 5.140 124.464 119.300 0.040 0.000 2.507 225 C HA 0.524 4.983 4.460 -0.001 0.000 0.319 225 C C 0.414 175.427 174.990 0.037 0.000 1.208 225 C CA -1.264 57.818 59.018 0.108 0.000 1.619 225 C CB 1.302 29.208 27.740 0.277 0.000 2.230 225 C HN 1.024 nan 8.230 nan 0.000 0.492 226 N N 1.839 120.573 118.700 0.057 0.000 2.326 226 N HA 0.208 4.947 4.740 -0.001 0.000 0.239 226 N C 0.906 176.479 175.510 0.104 0.000 1.301 226 N CA 0.261 53.336 53.050 0.042 0.000 0.909 226 N CB 0.352 38.857 38.487 0.030 0.000 1.156 226 N HN 0.720 nan 8.380 nan 0.000 0.462 227 A N 0.259 123.131 122.820 0.088 0.000 1.917 227 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 227 A C 2.217 179.911 177.584 0.182 0.000 1.182 227 A CA 1.840 53.969 52.037 0.153 0.000 0.633 227 A CB -0.840 18.220 19.000 0.099 0.000 0.819 227 A HN 0.809 nan 8.150 nan 0.000 0.448 228 R N -0.833 119.745 120.500 0.130 0.000 2.113 228 R HA -0.222 4.117 4.340 -0.001 0.000 0.244 228 R C 1.613 178.028 176.300 0.192 0.000 1.142 228 R CA 2.355 58.532 56.100 0.128 0.000 0.953 228 R CB -0.555 29.795 30.300 0.082 0.000 0.860 228 R HN 0.553 nan 8.270 nan 0.000 0.438 229 C N -1.244 118.200 119.300 0.240 0.000 2.926 229 C HA 0.125 4.584 4.460 -0.001 0.000 0.272 229 C C 1.746 177.022 174.990 0.477 0.000 1.249 229 C CA -1.314 57.927 59.018 0.372 0.000 1.691 229 C CB -1.119 26.771 27.740 0.250 0.000 1.983 229 C HN 0.720 nan 8.230 nan 0.000 0.615 230 W N 2.534 123.936 121.300 0.169 0.000 2.354 230 W HA -0.121 4.538 4.660 -0.001 0.000 0.315 230 W C 2.258 178.835 176.519 0.096 0.000 1.206 230 W CA 1.978 59.402 57.345 0.132 0.000 1.290 230 W CB -0.752 28.755 29.460 0.078 0.000 1.152 230 W HN 0.445 nan 8.180 nan 0.000 0.489 231 E N -0.220 119.917 120.200 -0.104 0.000 2.070 231 E HA -0.384 3.965 4.350 -0.001 0.000 0.197 231 E C 2.232 178.702 176.600 -0.217 0.000 1.004 231 E CA 2.158 58.350 56.400 -0.346 0.000 0.805 231 E CB -0.537 29.025 29.700 -0.229 0.000 0.744 231 E HN 0.533 nan 8.360 nan 0.000 0.451 232 Q N -0.094 119.646 119.800 -0.100 0.000 2.123 232 Q HA -0.157 4.182 4.340 -0.001 0.000 0.199 232 Q C 2.263 178.083 176.000 -0.300 0.000 0.966 232 Q CA 1.028 56.703 55.803 -0.214 0.000 0.845 232 Q CB -0.080 28.504 28.738 -0.257 0.000 0.907 232 Q HN 0.341 nan 8.270 nan 0.000 0.439 233 L N 1.073 122.208 121.223 -0.146 0.000 2.093 233 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 233 L C 2.357 179.257 176.870 0.051 0.000 1.085 233 L CA 1.825 56.663 54.840 -0.003 0.000 0.755 233 L CB -0.809 41.479 42.059 0.381 0.000 0.904 233 L HN 0.215 nan 8.230 nan 0.000 0.435 234 R N -0.764 119.729 120.500 -0.012 0.000 2.057 234 R HA -0.110 4.229 4.340 -0.001 0.000 0.229 234 R C 2.015 178.280 176.300 -0.058 0.000 1.136 234 R CA 1.266 57.333 56.100 -0.055 0.000 0.952 234 R CB -0.019 30.085 30.300 -0.327 0.000 0.848 234 R HN 0.327 nan 8.270 nan 0.000 0.430 235 E N 0.587 120.712 120.200 -0.124 0.000 2.106 235 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 235 E C 1.643 178.253 176.600 0.017 0.000 0.984 235 E CA 0.956 57.316 56.400 -0.067 0.000 0.806 235 E CB -0.252 29.372 29.700 -0.125 0.000 0.750 235 E HN 0.372 nan 8.360 nan 0.000 0.458 236 N N 0.734 119.415 118.700 -0.032 0.000 2.300 236 N HA -0.028 4.711 4.740 -0.001 0.000 0.179 236 N C 1.667 177.206 175.510 0.049 0.000 1.016 236 N CA 1.155 54.197 53.050 -0.014 0.000 0.876 236 N CB -0.259 38.174 38.487 -0.091 0.000 0.979 236 N HN 0.120 nan 8.380 nan 0.000 0.432 237 A N 0.123 122.993 122.820 0.083 0.000 1.930 237 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 237 A C 2.090 179.726 177.584 0.087 0.000 1.175 237 A CA 0.913 53.029 52.037 0.132 0.000 0.627 237 A CB -0.918 18.168 19.000 0.144 0.000 0.815 237 A HN 0.335 nan 8.150 nan 0.000 0.443 238 Y N 0.037 120.319 120.300 -0.031 0.000 2.165 238 Y HA -0.175 4.374 4.550 -0.001 0.000 0.286 238 Y C 1.933 177.837 175.900 0.008 0.000 1.155 238 Y CA 1.422 59.509 58.100 -0.021 0.000 1.164 238 Y CB -0.130 38.313 38.460 -0.028 0.000 0.978 238 Y HN 0.201 nan 8.280 nan 0.000 0.513 239 L N -0.344 120.907 121.223 0.047 0.000 2.265 239 L HA -0.206 4.133 4.340 -0.001 0.000 0.215 239 L C 1.655 178.503 176.870 -0.036 0.000 1.117 239 L CA 1.475 56.313 54.840 -0.004 0.000 0.782 239 L CB -1.007 41.073 42.059 0.035 0.000 0.914 239 L HN 0.343 nan 8.230 nan 0.000 0.441 240 M N -1.097 118.494 119.600 -0.016 0.000 2.494 240 M HA 0.254 4.734 4.480 -0.001 0.000 0.232 240 M C 1.418 177.696 176.300 -0.037 0.000 1.137 240 M CA 0.406 55.707 55.300 0.001 0.000 1.012 240 M CB -1.230 31.404 32.600 0.058 0.000 1.567 240 M HN 0.323 nan 8.290 nan 0.000 0.486 241 G N 1.158 109.877 108.800 -0.135 0.000 2.203 241 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.263 241 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.263 241 G C 0.074 174.905 174.900 -0.114 0.000 1.012 241 G CA 0.046 45.036 45.100 -0.184 0.000 0.749 241 G HN 0.464 nan 8.290 nan 0.000 0.512 242 Q N -0.252 119.505 119.800 -0.071 0.000 2.297 242 Q HA 0.582 4.922 4.340 -0.001 0.000 0.267 242 Q C 0.908 176.829 176.000 -0.131 0.000 1.006 242 Q CA 0.848 56.621 55.803 -0.050 0.000 0.896 242 Q CB 0.717 29.462 28.738 0.011 0.000 1.186 242 Q HN 0.915 nan 8.270 nan 0.000 0.392 243 M N -0.726 118.818 119.600 -0.093 0.000 2.949 243 M HA 0.699 5.179 4.480 -0.001 0.000 0.270 243 M C -1.399 174.888 176.300 -0.022 0.000 1.221 243 M CA -1.146 54.096 55.300 -0.097 0.000 0.818 243 M CB 1.716 34.251 32.600 -0.108 0.000 1.635 243 M HN 0.149 nan 8.290 nan 0.000 0.492 244 V N 0.935 120.865 119.914 0.026 0.000 3.040 244 V HA 0.499 4.618 4.120 -0.001 0.000 0.312 244 V C -1.421 174.793 176.094 0.200 0.000 1.115 244 V CA -0.373 61.987 62.300 0.101 0.000 0.998 244 V CB 2.391 34.283 31.823 0.115 0.000 1.042 244 V HN 1.026 nan 8.190 nan 0.000 0.433 245 D N 3.734 124.213 120.400 0.132 0.000 2.372 245 D HA 0.206 4.845 4.640 -0.001 0.000 0.243 245 D C 0.926 177.266 176.300 0.067 0.000 1.121 245 D CA 0.289 54.360 54.000 0.117 0.000 0.898 245 D CB 2.107 42.931 40.800 0.039 0.000 1.202 245 D HN 0.659 nan 8.370 nan 0.000 0.428 246 A N 3.093 125.908 122.820 -0.009 0.000 1.917 246 A HA -0.274 4.045 4.320 -0.001 0.000 0.219 246 A C 1.692 179.170 177.584 -0.176 0.000 1.182 246 A CA 2.084 53.945 52.037 -0.294 0.000 0.633 246 A CB -0.691 18.194 19.000 -0.191 0.000 0.819 246 A HN 0.719 nan 8.150 nan 0.000 0.448 247 D N -1.052 119.298 120.400 -0.084 0.000 2.117 247 D HA -0.086 4.554 4.640 -0.001 0.000 0.197 247 D C 1.995 178.308 176.300 0.021 0.000 0.987 247 D CA 1.836 55.809 54.000 -0.045 0.000 0.829 247 D CB -0.284 40.484 40.800 -0.053 0.000 0.961 247 D HN 0.415 nan 8.370 nan 0.000 0.460 248 T N -0.141 114.415 114.554 0.004 0.000 2.788 248 T HA -0.117 4.232 4.350 -0.001 0.000 0.268 248 T C 1.982 176.687 174.700 0.010 0.000 1.044 248 T CA 1.181 63.293 62.100 0.020 0.000 1.139 248 T CB -0.304 68.578 68.868 0.024 0.000 0.867 248 T HN 0.192 nan 8.240 nan 0.000 0.454 249 A N 0.477 123.270 122.820 -0.044 0.000 1.898 249 A HA -0.075 4.245 4.320 -0.001 0.000 0.216 249 A C 2.046 179.601 177.584 -0.049 0.000 1.181 249 A CA 1.392 53.381 52.037 -0.080 0.000 0.620 249 A CB -1.008 17.838 19.000 -0.257 0.000 0.819 249 A HN 0.594 nan 8.150 nan 0.000 0.442 250 Y N 0.356 120.566 120.300 -0.150 0.000 2.128 250 Y HA -0.229 4.320 4.550 -0.001 0.000 0.284 250 Y C 2.065 177.923 175.900 -0.071 0.000 1.154 250 Y CA 1.918 59.952 58.100 -0.111 0.000 1.149 250 Y CB -0.103 38.292 38.460 -0.108 0.000 0.976 250 Y HN 0.234 nan 8.280 nan 0.000 0.505 251 I N -0.140 120.491 120.570 0.102 0.000 2.361 251 I HA -0.264 3.906 4.170 -0.001 0.000 0.251 251 I C 2.123 178.205 176.117 -0.059 0.000 1.133 251 I CA 1.803 63.113 61.300 0.017 0.000 1.413 251 I CB -1.433 36.610 38.000 0.071 0.000 1.073 251 I HN 0.336 nan 8.210 nan 0.000 0.424 252 T N 0.019 114.548 114.554 -0.042 0.000 2.770 252 T HA -0.095 4.254 4.350 -0.001 0.000 0.263 252 T C 2.169 176.831 174.700 -0.064 0.000 1.039 252 T CA 1.537 63.620 62.100 -0.028 0.000 1.142 252 T CB -0.135 68.730 68.868 -0.006 0.000 0.868 252 T HN 0.217 nan 8.240 nan 0.000 0.435 253 S N 0.755 116.383 115.700 -0.119 0.000 2.365 253 S HA -0.132 4.337 4.470 -0.001 0.000 0.225 253 S C 2.126 176.622 174.600 -0.173 0.000 1.039 253 S CA 1.171 59.285 58.200 -0.145 0.000 1.033 253 S CB -0.262 62.816 63.200 -0.203 0.000 0.887 253 S HN 0.380 nan 8.310 nan 0.000 0.447 254 R N 0.516 120.846 120.500 -0.283 0.000 2.105 254 R HA -0.106 4.233 4.340 -0.001 0.000 0.239 254 R C 2.447 178.692 176.300 -0.092 0.000 1.135 254 R CA 1.419 57.368 56.100 -0.251 0.000 0.967 254 R CB -0.761 29.326 30.300 -0.356 0.000 0.861 254 R HN 0.462 nan 8.270 nan 0.000 0.442 255 G N 1.188 109.965 108.800 -0.038 0.000 2.469 255 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 255 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 255 G C 1.444 176.383 174.900 0.064 0.000 1.150 255 G CA 0.842 45.981 45.100 0.065 0.000 0.763 255 G HN 0.266 nan 8.290 nan 0.000 0.561 256 L N 0.077 121.313 121.223 0.022 0.000 2.129 256 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 256 L C 3.106 179.994 176.870 0.030 0.000 1.087 256 L CA 0.862 55.719 54.840 0.028 0.000 0.757 256 L CB -0.414 41.647 42.059 0.004 0.000 0.896 256 L HN 0.102 nan 8.230 nan 0.000 0.434 257 R N 0.003 120.511 120.500 0.014 0.000 2.096 257 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 257 R C 2.028 178.348 176.300 0.033 0.000 1.127 257 R CA 1.804 57.911 56.100 0.012 0.000 0.968 257 R CB -1.425 28.870 30.300 -0.009 0.000 0.861 257 R HN 0.506 nan 8.270 nan 0.000 0.440 258 T N -2.037 112.553 114.554 0.060 0.000 3.145 258 T HA 0.150 4.500 4.350 -0.001 0.000 0.255 258 T C 1.557 176.307 174.700 0.084 0.000 1.039 258 T CA -0.290 61.853 62.100 0.073 0.000 0.928 258 T CB 0.032 68.963 68.868 0.106 0.000 1.029 258 T HN -0.032 nan 8.240 nan 0.000 0.554 259 L N 2.118 123.390 121.223 0.081 0.000 2.093 259 L HA 0.286 4.625 4.340 -0.001 0.000 0.208 259 L C 2.421 179.332 176.870 0.069 0.000 1.085 259 L CA 1.990 56.886 54.840 0.093 0.000 0.755 259 L CB -1.046 41.063 42.059 0.083 0.000 0.904 259 L HN 0.379 nan 8.230 nan 0.000 0.435 260 G N -0.741 108.089 108.800 0.050 0.000 2.421 260 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 260 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 260 G C 1.573 176.492 174.900 0.033 0.000 1.171 260 G CA 1.456 46.579 45.100 0.038 0.000 0.775 260 G HN 0.458 nan 8.290 nan 0.000 0.543 261 V N -1.060 118.871 119.914 0.029 0.000 2.490 261 V HA -0.020 4.100 4.120 -0.001 0.000 0.250 261 V C 2.566 178.662 176.094 0.002 0.000 1.061 261 V CA 1.967 64.274 62.300 0.012 0.000 1.064 261 V CB -0.612 31.217 31.823 0.010 0.000 0.670 261 V HN 0.291 nan 8.190 nan 0.000 0.461 262 R N -0.003 120.517 120.500 0.033 0.000 2.057 262 R HA 0.186 4.525 4.340 -0.001 0.000 0.229 262 R C 2.441 178.776 176.300 0.058 0.000 1.136 262 R CA 1.648 57.762 56.100 0.024 0.000 0.952 262 R CB -0.457 29.941 30.300 0.163 0.000 0.848 262 R HN 0.436 nan 8.270 nan 0.000 0.430 263 L N 0.376 121.673 121.223 0.125 0.000 2.083 263 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 263 L C 2.575 179.503 176.870 0.097 0.000 1.083 263 L CA 1.313 56.209 54.840 0.095 0.000 0.752 263 L CB -0.310 41.737 42.059 -0.020 0.000 0.899 263 L HN 0.179 nan 8.230 nan 0.000 0.433 264 R N -0.586 119.946 120.500 0.052 0.000 2.081 264 R HA -0.218 4.121 4.340 -0.001 0.000 0.235 264 R C 2.286 178.600 176.300 0.024 0.000 1.131 264 R CA 1.438 57.557 56.100 0.032 0.000 0.960 264 R CB -0.234 30.062 30.300 -0.007 0.000 0.856 264 R HN 0.255 nan 8.270 nan 0.000 0.436 265 Q N 0.037 119.818 119.800 -0.031 0.000 2.020 265 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 265 Q C 1.907 177.881 176.000 -0.043 0.000 0.982 265 Q CA 1.676 57.431 55.803 -0.080 0.000 0.838 265 Q CB -0.201 28.430 28.738 -0.177 0.000 0.899 265 Q HN 0.440 nan 8.270 nan 0.000 0.423 266 H N -0.761 118.344 119.070 0.059 0.000 2.353 266 H HA -0.166 4.389 4.556 -0.000 0.000 0.298 266 H C 2.093 177.478 175.328 0.095 0.000 1.103 266 H CA 1.714 57.795 56.048 0.055 0.000 1.293 266 H CB -0.486 29.287 29.762 0.019 0.000 1.372 266 H HN 0.436 nan 8.280 nan 0.000 0.501 267 H N 1.278 120.416 119.070 0.114 0.000 2.253 267 H HA -0.124 4.431 4.556 -0.001 0.000 0.296 267 H C 2.305 177.672 175.328 0.066 0.000 1.074 267 H CA 2.036 58.142 56.048 0.097 0.000 1.263 267 H CB -0.216 29.605 29.762 0.098 0.000 1.363 267 H HN 0.493 nan 8.280 nan 0.000 0.489 268 E N -0.170 120.178 120.200 0.247 0.000 2.049 268 E HA -0.156 4.193 4.350 -0.001 0.000 0.198 268 E C 2.435 179.095 176.600 0.100 0.000 1.007 268 E CA 1.766 58.239 56.400 0.121 0.000 0.809 268 E CB -0.012 29.699 29.700 0.019 0.000 0.749 268 E HN 0.361 nan 8.360 nan 0.000 0.450 269 S N 0.025 115.778 115.700 0.088 0.000 2.368 269 S HA -0.177 4.292 4.470 -0.001 0.000 0.225 269 S C 2.161 176.828 174.600 0.112 0.000 1.030 269 S CA 1.317 59.563 58.200 0.077 0.000 0.999 269 S CB -0.310 62.926 63.200 0.060 0.000 0.844 269 S HN 0.519 nan 8.310 nan 0.000 0.459 270 S N 1.615 117.406 115.700 0.153 0.000 2.387 270 S HA -0.003 4.466 4.470 -0.001 0.000 0.226 270 S C 1.838 176.394 174.600 -0.073 0.000 1.026 270 S CA 0.697 59.004 58.200 0.180 0.000 0.972 270 S CB -0.563 62.819 63.200 0.303 0.000 0.814 270 S HN 0.279 nan 8.310 nan 0.000 0.477 271 L N 2.116 123.273 121.223 -0.110 0.000 2.046 271 L HA 0.083 4.422 4.340 -0.001 0.000 0.208 271 L C 2.549 179.315 176.870 -0.174 0.000 1.077 271 L CA 2.049 56.698 54.840 -0.319 0.000 0.747 271 L CB -1.012 40.960 42.059 -0.145 0.000 0.896 271 L HN 0.417 nan 8.230 nan 0.000 0.432 272 K N -1.247 119.131 120.400 -0.037 0.000 2.057 272 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 272 K C 1.862 178.506 176.600 0.072 0.000 1.049 272 K CA 1.793 58.088 56.287 0.014 0.000 0.931 272 K CB -0.084 32.432 32.500 0.027 0.000 0.714 272 K HN 0.271 nan 8.250 nan 0.000 0.440 273 V N 1.166 121.141 119.914 0.103 0.000 2.358 273 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 273 V C 2.431 178.684 176.094 0.265 0.000 1.047 273 V CA 1.900 64.355 62.300 0.258 0.000 1.035 273 V CB -0.697 31.356 31.823 0.383 0.000 0.658 273 V HN 0.502 nan 8.190 nan 0.000 0.452 274 A N -0.126 122.666 122.820 -0.047 0.000 1.902 274 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 274 A C 2.174 179.707 177.584 -0.085 0.000 1.181 274 A CA 1.946 53.858 52.037 -0.209 0.000 0.623 274 A CB -0.477 18.103 19.000 -0.701 0.000 0.818 274 A HN 0.631 nan 8.150 nan 0.000 0.443 275 E N -1.703 118.450 120.200 -0.079 0.000 2.051 275 E HA -0.251 4.098 4.350 -0.001 0.000 0.192 275 E C 1.797 178.429 176.600 0.054 0.000 0.991 275 E CA 1.414 57.794 56.400 -0.033 0.000 0.799 275 E CB -0.284 29.398 29.700 -0.030 0.000 0.748 275 E HN 0.877 nan 8.360 nan 0.000 0.449 276 W N 1.587 122.869 121.300 -0.031 0.000 2.358 276 W HA -0.135 4.525 4.660 -0.000 0.000 0.303 276 W C 1.713 178.246 176.519 0.023 0.000 1.208 276 W CA 1.206 58.558 57.345 0.012 0.000 1.274 276 W CB -0.220 29.268 29.460 0.047 0.000 1.138 276 W HN -0.058 nan 8.180 nan 0.000 0.515 277 L N 0.819 122.021 121.223 -0.034 0.000 2.046 277 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 277 L C 2.760 179.469 176.870 -0.269 0.000 1.077 277 L CA 1.479 56.133 54.840 -0.310 0.000 0.747 277 L CB -1.446 40.490 42.059 -0.206 0.000 0.896 277 L HN 0.099 nan 8.230 nan 0.000 0.432 278 A N -0.419 122.311 122.820 -0.150 0.000 2.024 278 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 278 A C 2.121 179.605 177.584 -0.166 0.000 1.164 278 A CA 1.708 53.667 52.037 -0.130 0.000 0.643 278 A CB -0.360 18.577 19.000 -0.106 0.000 0.806 278 A HN 0.499 nan 8.150 nan 0.000 0.451 279 E N -1.753 118.315 120.200 -0.219 0.000 2.474 279 E HA 0.035 4.384 4.350 -0.001 0.000 0.194 279 E C -0.046 176.356 176.600 -0.330 0.000 1.041 279 E CA -0.296 55.967 56.400 -0.229 0.000 0.874 279 E CB 0.050 29.638 29.700 -0.187 0.000 0.914 279 E HN 0.803 nan 8.360 nan 0.000 0.498 280 H N 0.927 119.672 119.070 -0.541 0.000 2.722 280 H HA 0.036 4.591 4.556 -0.001 0.000 0.328 280 H C -1.643 173.398 175.328 -0.478 0.000 1.067 280 H CA -1.697 53.956 56.048 -0.659 0.000 1.447 280 H CB 1.241 30.364 29.762 -1.064 0.000 1.469 280 H HN -0.133 nan 8.280 nan 0.000 0.544 281 P HA -0.141 nan 4.420 nan 0.000 0.222 281 P C 0.479 177.685 177.300 -0.157 0.000 1.147 281 P CA 1.274 64.193 63.100 -0.303 0.000 0.790 281 P CB 0.272 31.774 31.700 -0.331 0.000 0.780 282 Q N -1.104 118.665 119.800 -0.052 0.000 2.403 282 Q HA 0.112 4.451 4.340 -0.001 0.000 0.203 282 Q C -0.114 175.831 176.000 -0.091 0.000 0.932 282 Q CA 0.067 55.806 55.803 -0.107 0.000 0.945 282 Q CB 0.344 28.981 28.738 -0.168 0.000 1.045 282 Q HN 0.086 nan 8.270 nan 0.000 0.511 283 V N 0.530 120.373 119.914 -0.119 0.000 2.398 283 V HA 0.308 4.427 4.120 -0.001 0.000 0.286 283 V C 0.498 176.589 176.094 -0.004 0.000 1.026 283 V CA -0.088 62.202 62.300 -0.018 0.000 0.868 283 V CB 1.327 33.080 31.823 -0.116 0.000 0.982 283 V HN 0.193 nan 8.190 nan 0.000 0.443 284 A N 5.100 127.947 122.820 0.046 0.000 1.943 284 A HA 0.301 4.621 4.320 -0.001 0.000 0.213 284 A C 1.091 178.685 177.584 0.018 0.000 1.181 284 A CA 0.729 52.779 52.037 0.021 0.000 0.653 284 A CB 0.254 19.274 19.000 0.033 0.000 0.833 284 A HN 0.639 nan 8.150 nan 0.000 0.451 285 R N -1.440 119.087 120.500 0.046 0.000 2.634 285 R HA 0.498 4.837 4.340 -0.001 0.000 0.263 285 R C -2.472 173.879 176.300 0.084 0.000 1.060 285 R CA -0.329 55.789 56.100 0.031 0.000 0.898 285 R CB 1.844 32.152 30.300 0.012 0.000 1.253 285 R HN 0.044 nan 8.270 nan 0.000 0.461 286 V N 3.578 123.532 119.914 0.066 0.000 2.487 286 V HA 0.378 4.497 4.120 -0.001 0.000 0.298 286 V C -0.512 175.635 176.094 0.088 0.000 1.028 286 V CA -0.977 61.412 62.300 0.149 0.000 0.860 286 V CB 1.903 33.800 31.823 0.123 0.000 0.991 286 V HN 0.612 nan 8.190 nan 0.000 0.427 287 N N 3.325 122.099 118.700 0.123 0.000 3.105 287 N HA 0.230 4.969 4.740 -0.001 0.000 0.256 287 N C -0.649 174.912 175.510 0.085 0.000 1.174 287 N CA -0.123 52.942 53.050 0.025 0.000 1.030 287 N CB 0.344 38.795 38.487 -0.061 0.000 1.305 287 N HN 0.843 nan 8.380 nan 0.000 0.509 288 H N 0.798 119.812 119.070 -0.094 0.000 2.539 288 H HA 0.284 4.840 4.556 -0.001 0.000 0.332 288 H C -1.637 173.450 175.328 -0.402 0.000 1.031 288 H CA -1.927 53.982 56.048 -0.233 0.000 1.206 288 H CB 2.073 31.556 29.762 -0.465 0.000 1.446 288 H HN 0.072 nan 8.280 nan 0.000 0.496 289 P HA -0.194 nan 4.420 nan 0.000 0.218 289 P C 0.669 177.498 177.300 -0.785 0.000 1.146 289 P CA 1.649 64.376 63.100 -0.620 0.000 0.813 289 P CB 0.195 31.242 31.700 -1.089 0.000 0.778 290 A N -2.158 120.173 122.820 -0.814 0.000 2.238 290 A HA 0.079 4.398 4.320 -0.001 0.000 0.208 290 A C 0.763 178.018 177.584 -0.548 0.000 1.177 290 A CA 0.356 51.661 52.037 -1.220 0.000 0.804 290 A CB -0.674 17.644 19.000 -1.136 0.000 0.823 290 A HN 0.119 nan 8.150 nan 0.000 0.482 291 L N 0.746 121.655 121.223 -0.524 0.000 2.313 291 L HA 0.502 4.842 4.340 -0.001 0.000 0.283 291 L C -2.618 173.764 176.870 -0.814 0.000 1.013 291 L CA -2.427 52.078 54.840 -0.558 0.000 0.816 291 L CB 1.592 43.419 42.059 -0.386 0.000 1.236 291 L HN -0.119 nan 8.230 nan 0.000 0.419 292 P HA 0.260 nan 4.420 nan 0.000 0.266 292 P C 0.568 177.682 177.300 -0.310 0.000 1.195 292 P CA 0.648 63.358 63.100 -0.651 0.000 0.768 292 P CB 0.685 32.187 31.700 -0.330 0.000 0.838 293 G N 0.841 109.532 108.800 -0.182 0.000 2.175 293 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.244 293 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.244 293 G C 0.387 175.233 174.900 -0.091 0.000 0.982 293 G CA 0.168 45.203 45.100 -0.107 0.000 0.641 293 G HN 0.761 nan 8.290 nan 0.000 0.527 294 S N 0.439 116.069 115.700 -0.116 0.000 2.508 294 S HA 0.556 5.025 4.470 -0.001 0.000 0.284 294 S C 0.577 175.142 174.600 -0.058 0.000 1.192 294 S CA -0.478 57.668 58.200 -0.090 0.000 1.070 294 S CB 0.603 63.727 63.200 -0.127 0.000 1.004 294 S HN 0.335 nan 8.310 nan 0.000 0.493 295 K N 2.529 122.897 120.400 -0.053 0.000 2.436 295 K HA 0.234 4.553 4.320 -0.001 0.000 0.282 295 K C 1.193 177.768 176.600 -0.043 0.000 1.044 295 K CA 0.918 57.187 56.287 -0.031 0.000 1.028 295 K CB 0.148 32.646 32.500 -0.003 0.000 0.919 295 K HN 0.995 nan 8.250 nan 0.000 0.474 296 G N 2.019 110.765 108.800 -0.090 0.000 2.148 296 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.254 296 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.254 296 G C 0.820 175.603 174.900 -0.195 0.000 0.981 296 G CA 0.589 45.591 45.100 -0.162 0.000 0.670 296 G HN 0.961 nan 8.290 nan 0.000 0.528 297 H N 1.440 120.384 119.070 -0.210 0.000 2.353 297 H HA -0.166 4.389 4.556 -0.001 0.000 0.298 297 H C 2.451 177.777 175.328 -0.005 0.000 1.103 297 H CA 2.099 58.090 56.048 -0.094 0.000 1.293 297 H CB 0.082 29.779 29.762 -0.108 0.000 1.372 297 H HN 0.680 nan 8.280 nan 0.000 0.501 298 E N 0.600 120.581 120.200 -0.365 0.000 2.110 298 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 298 E C 1.985 178.478 176.600 -0.178 0.000 0.988 298 E CA 1.089 57.279 56.400 -0.351 0.000 0.804 298 E CB -0.918 28.570 29.700 -0.355 0.000 0.745 298 E HN 0.468 nan 8.360 nan 0.000 0.458 299 F N -0.020 119.965 119.950 0.059 0.000 2.206 299 F HA 0.070 4.597 4.527 -0.001 0.000 0.298 299 F C 2.398 178.296 175.800 0.163 0.000 1.090 299 F CA 0.146 58.214 58.000 0.112 0.000 1.323 299 F CB -1.409 37.663 39.000 0.120 0.000 1.028 299 F HN 0.114 nan 8.300 nan 0.000 0.492 300 W N 2.087 123.401 121.300 0.024 0.000 2.335 300 W HA -0.246 4.413 4.660 -0.002 0.000 0.311 300 W C 2.540 179.090 176.519 0.051 0.000 1.213 300 W CA 2.467 59.740 57.345 -0.119 0.000 1.274 300 W CB -0.301 28.888 29.460 -0.452 0.000 1.148 300 W HN -0.012 nan 8.180 nan 0.000 0.498 301 K N 0.211 120.570 120.400 -0.069 0.000 2.097 301 K HA -0.217 4.102 4.320 -0.001 0.000 0.206 301 K C 2.433 178.945 176.600 -0.147 0.000 1.049 301 K CA 1.711 57.862 56.287 -0.226 0.000 0.933 301 K CB -0.369 32.052 32.500 -0.131 0.000 0.717 301 K HN 0.119 nan 8.250 nan 0.000 0.442 302 R N -0.168 120.340 120.500 0.015 0.000 2.093 302 R HA -0.075 4.264 4.340 -0.001 0.000 0.224 302 R C 0.678 177.076 176.300 0.163 0.000 1.101 302 R CA 1.758 57.919 56.100 0.101 0.000 0.979 302 R CB 0.192 30.599 30.300 0.178 0.000 0.877 302 R HN 0.210 nan 8.270 nan 0.000 0.441 303 D N -1.188 119.362 120.400 0.250 0.000 2.423 303 D HA 0.073 4.712 4.640 -0.001 0.000 0.212 303 D C -0.298 176.167 176.300 0.275 0.000 1.060 303 D CA 0.374 54.596 54.000 0.369 0.000 0.872 303 D CB 0.336 41.347 40.800 0.352 0.000 1.012 303 D HN -0.009 nan 8.370 nan 0.000 0.503 304 F N 0.748 120.654 119.950 -0.074 0.000 2.440 304 F HA 0.246 4.773 4.527 -0.001 0.000 0.328 304 F C 1.665 177.353 175.800 -0.187 0.000 1.070 304 F CA -0.668 57.277 58.000 -0.092 0.000 1.011 304 F CB 1.556 40.328 39.000 -0.380 0.000 1.226 304 F HN -0.318 nan 8.300 nan 0.000 0.491 305 T N -1.611 113.031 114.554 0.146 0.000 3.134 305 T HA 0.627 4.976 4.350 -0.001 0.000 0.260 305 T C 0.262 175.071 174.700 0.181 0.000 1.027 305 T CA 0.061 62.216 62.100 0.092 0.000 0.913 305 T CB -0.454 68.467 68.868 0.088 0.000 1.046 305 T HN 0.908 nan 8.240 nan 0.000 0.553 306 G N 0.136 109.120 108.800 0.307 0.000 2.328 306 G HA2 0.457 4.417 3.960 -0.001 0.000 0.295 306 G HA3 0.457 4.417 3.960 -0.001 0.000 0.295 306 G C -1.729 173.586 174.900 0.691 0.000 1.413 306 G CA -0.407 45.010 45.100 0.528 0.000 0.817 306 G HN 0.336 nan 8.290 nan 0.000 0.546 307 S N -1.209 114.728 115.700 0.396 0.000 2.566 307 S HA 0.834 5.304 4.470 -0.001 0.000 0.298 307 S C 0.708 175.129 174.600 -0.298 0.000 1.083 307 S CA 0.564 58.804 58.200 0.067 0.000 0.978 307 S CB 1.494 64.617 63.200 -0.129 0.000 1.073 307 S HN 1.857 nan 8.310 nan 0.000 0.491 308 S N 2.404 117.572 115.700 -0.887 0.000 2.521 308 S HA 0.628 5.097 4.470 -0.001 0.000 0.278 308 S C 1.044 175.438 174.600 -0.343 0.000 1.140 308 S CA -0.067 57.666 58.200 -0.778 0.000 1.028 308 S CB 0.268 62.712 63.200 -1.260 0.000 1.203 308 S HN 1.061 nan 8.310 nan 0.000 0.491 309 G N -0.872 107.844 108.800 -0.140 0.000 3.126 309 G HA2 0.353 4.312 3.960 -0.001 0.000 0.224 309 G HA3 0.353 4.312 3.960 -0.001 0.000 0.224 309 G C -0.246 174.740 174.900 0.142 0.000 1.142 309 G CA -0.140 44.998 45.100 0.062 0.000 0.759 309 G HN 0.465 nan 8.290 nan 0.000 0.550 310 L N 1.937 123.273 121.223 0.188 0.000 2.275 310 L HA 0.736 5.075 4.340 -0.001 0.000 0.288 310 L C -0.551 176.490 176.870 0.285 0.000 1.046 310 L CA -0.910 54.036 54.840 0.177 0.000 0.805 310 L CB 0.556 42.543 42.059 -0.120 0.000 1.193 310 L HN 0.199 nan 8.230 nan 0.000 0.426 311 F N 1.733 121.626 119.950 -0.096 0.000 2.985 311 F HA 0.875 5.402 4.527 -0.001 0.000 0.322 311 F C -0.944 174.797 175.800 -0.098 0.000 1.187 311 F CA -0.504 57.393 58.000 -0.172 0.000 0.910 311 F CB 0.825 39.647 39.000 -0.297 0.000 1.411 311 F HN 0.450 nan 8.300 nan 0.000 0.492 312 S N 0.293 115.932 115.700 -0.102 0.000 2.651 312 S HA 0.922 5.391 4.470 -0.001 0.000 0.279 312 S C -1.369 173.270 174.600 0.066 0.000 1.148 312 S CA -0.585 57.477 58.200 -0.230 0.000 0.837 312 S CB 2.375 65.408 63.200 -0.278 0.000 1.138 312 S HN 1.551 nan 8.310 nan 0.000 0.478 313 F N -1.377 118.472 119.950 -0.169 0.000 2.645 313 F HA 0.858 5.384 4.527 -0.001 0.000 0.310 313 F C -1.832 173.873 175.800 -0.160 0.000 1.102 313 F CA -1.313 56.638 58.000 -0.082 0.000 0.952 313 F CB 1.055 40.079 39.000 0.040 0.000 1.326 313 F HN 0.451 nan 8.300 nan 0.000 0.456 314 V N 3.583 123.473 119.914 -0.041 0.000 2.384 314 V HA 0.391 4.511 4.120 -0.001 0.000 0.287 314 V C 0.117 176.239 176.094 0.047 0.000 1.020 314 V CA -0.759 61.448 62.300 -0.155 0.000 0.850 314 V CB 1.330 33.056 31.823 -0.162 0.000 0.987 314 V HN 0.766 nan 8.190 nan 0.000 0.436 315 L N 3.929 125.142 121.223 -0.018 0.000 2.452 315 L HA 0.272 4.611 4.340 -0.001 0.000 0.267 315 L C 1.635 178.530 176.870 0.041 0.000 1.188 315 L CA -0.043 54.838 54.840 0.068 0.000 0.821 315 L CB 0.463 42.514 42.059 -0.012 0.000 1.102 315 L HN 0.647 nan 8.230 nan 0.000 0.470 316 K N 0.907 121.330 120.400 0.038 0.000 2.148 316 K HA -0.098 4.221 4.320 -0.001 0.000 0.204 316 K C 0.497 177.102 176.600 0.008 0.000 1.050 316 K CA 1.193 57.489 56.287 0.016 0.000 0.942 316 K CB 0.087 32.586 32.500 -0.002 0.000 0.724 316 K HN 0.342 nan 8.250 nan 0.000 0.446 317 K N 1.351 121.752 120.400 0.002 0.000 2.118 317 K HA 0.084 4.404 4.320 -0.001 0.000 0.264 317 K C -0.644 175.946 176.600 -0.017 0.000 1.000 317 K CA -0.277 56.004 56.287 -0.009 0.000 0.929 317 K CB 1.125 33.616 32.500 -0.015 0.000 1.021 317 K HN -0.240 nan 8.250 nan 0.000 0.463 318 K N 4.598 124.987 120.400 -0.018 0.000 2.263 318 K HA 0.192 4.511 4.320 -0.001 0.000 0.282 318 K C -0.807 175.773 176.600 -0.034 0.000 1.089 318 K CA -0.347 55.923 56.287 -0.027 0.000 0.907 318 K CB 0.202 32.684 32.500 -0.030 0.000 1.148 318 K HN 0.467 nan 8.250 nan 0.000 0.470 319 L N 4.319 125.514 121.223 -0.046 0.000 2.453 319 L HA 0.060 4.399 4.340 -0.001 0.000 0.272 319 L C 0.652 177.510 176.870 -0.020 0.000 1.182 319 L CA -0.561 54.256 54.840 -0.037 0.000 0.858 319 L CB -0.006 42.019 42.059 -0.056 0.000 1.120 319 L HN 0.784 nan 8.230 nan 0.000 0.474 320 N N 2.039 120.734 118.700 -0.008 0.000 2.381 320 N HA 0.023 4.762 4.740 -0.001 0.000 0.254 320 N C 0.510 176.028 175.510 0.014 0.000 1.264 320 N CA -0.483 52.567 53.050 0.000 0.000 0.942 320 N CB 0.242 38.730 38.487 0.002 0.000 1.190 320 N HN 0.395 nan 8.380 nan 0.000 0.495 321 N N -0.089 118.623 118.700 0.020 0.000 2.137 321 N HA -0.204 4.536 4.740 -0.001 0.000 0.190 321 N C 1.007 176.538 175.510 0.036 0.000 1.017 321 N CA 1.028 54.097 53.050 0.032 0.000 0.859 321 N CB -0.161 38.344 38.487 0.031 0.000 1.002 321 N HN 0.738 nan 8.380 nan 0.000 0.428 322 E N 0.991 121.209 120.200 0.030 0.000 2.072 322 E HA -0.121 4.229 4.350 -0.001 0.000 0.190 322 E C 1.274 177.899 176.600 0.043 0.000 0.982 322 E CA 0.765 57.184 56.400 0.032 0.000 0.803 322 E CB 0.173 29.887 29.700 0.024 0.000 0.755 322 E HN 0.424 nan 8.360 nan 0.000 0.453 323 E N 0.280 120.504 120.200 0.040 0.000 2.152 323 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 323 E C 2.046 178.699 176.600 0.087 0.000 0.983 323 E CA 0.350 56.781 56.400 0.052 0.000 0.818 323 E CB 0.043 29.759 29.700 0.027 0.000 0.758 323 E HN 0.123 nan 8.360 nan 0.000 0.467 324 L N 1.069 122.337 121.223 0.076 0.000 2.017 324 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 324 L C 2.221 179.179 176.870 0.147 0.000 1.073 324 L CA 1.986 56.894 54.840 0.113 0.000 0.745 324 L CB -0.871 41.233 42.059 0.076 0.000 0.894 324 L HN 0.053 nan 8.230 nan 0.000 0.432 325 A N -0.760 122.117 122.820 0.096 0.000 1.865 325 A HA -0.290 4.029 4.320 -0.001 0.000 0.217 325 A C 2.265 179.898 177.584 0.081 0.000 1.191 325 A CA 2.017 54.101 52.037 0.079 0.000 0.623 325 A CB -1.059 17.972 19.000 0.052 0.000 0.826 325 A HN 0.645 nan 8.150 nan 0.000 0.444 326 N N -1.865 116.882 118.700 0.078 0.000 2.061 326 N HA -0.259 4.481 4.740 -0.001 0.000 0.193 326 N C 1.782 177.333 175.510 0.069 0.000 1.030 326 N CA 2.173 55.259 53.050 0.061 0.000 0.856 326 N CB -0.287 38.238 38.487 0.064 0.000 1.023 326 N HN 0.595 nan 8.380 nan 0.000 0.424 327 Y N 1.386 121.681 120.300 -0.008 0.000 2.109 327 Y HA -0.043 4.506 4.550 -0.001 0.000 0.285 327 Y C 2.254 178.196 175.900 0.070 0.000 1.131 327 Y CA 1.390 59.481 58.100 -0.015 0.000 1.121 327 Y CB -0.536 37.952 38.460 0.047 0.000 0.987 327 Y HN 0.012 nan 8.280 nan 0.000 0.495 328 L N -0.219 121.115 121.223 0.185 0.000 2.240 328 L HA -0.106 4.233 4.340 -0.001 0.000 0.211 328 L C 1.418 178.384 176.870 0.159 0.000 1.106 328 L CA 0.976 55.930 54.840 0.190 0.000 0.793 328 L CB -0.365 41.784 42.059 0.151 0.000 0.927 328 L HN 0.143 nan 8.230 nan 0.000 0.446 329 D N -0.219 120.227 120.400 0.075 0.000 2.363 329 D HA -0.056 4.584 4.640 -0.001 0.000 0.220 329 D C 1.000 177.313 176.300 0.022 0.000 0.994 329 D CA 0.702 54.731 54.000 0.049 0.000 0.890 329 D CB 0.045 40.864 40.800 0.031 0.000 0.906 329 D HN 0.265 nan 8.370 nan 0.000 0.530 330 N N -0.159 118.514 118.700 -0.045 0.000 2.238 330 N HA 0.044 4.784 4.740 -0.001 0.000 0.235 330 N C -0.434 174.951 175.510 -0.209 0.000 1.209 330 N CA -0.223 52.754 53.050 -0.121 0.000 0.879 330 N CB 0.575 38.970 38.487 -0.153 0.000 1.136 330 N HN 0.037 nan 8.380 nan 0.000 0.517 331 F N 0.919 120.816 119.950 -0.089 0.000 2.429 331 F HA 0.114 4.640 4.527 -0.002 0.000 0.348 331 F C 1.855 177.652 175.800 -0.006 0.000 1.109 331 F CA 0.196 58.164 58.000 -0.053 0.000 1.232 331 F CB 1.159 40.132 39.000 -0.045 0.000 1.157 331 F HN -0.089 nan 8.300 nan 0.000 0.564 332 S N 2.041 117.858 115.700 0.193 0.000 2.470 332 S HA 0.146 4.615 4.470 -0.001 0.000 0.222 332 S C 1.558 176.217 174.600 0.099 0.000 1.024 332 S CA 0.345 58.610 58.200 0.108 0.000 0.931 332 S CB 0.127 63.363 63.200 0.061 0.000 0.791 332 S HN 0.556 nan 8.310 nan 0.000 0.513 333 L N -1.082 120.220 121.223 0.132 0.000 2.624 333 L HA 0.406 4.746 4.340 -0.001 0.000 0.222 333 L C -0.424 176.380 176.870 -0.109 0.000 1.046 333 L CA 0.063 54.893 54.840 -0.016 0.000 0.872 333 L CB 0.029 42.022 42.059 -0.110 0.000 1.190 333 L HN 0.137 nan 8.230 nan 0.000 0.487 334 F N 0.906 120.843 119.950 -0.022 0.000 2.484 334 F HA 0.176 4.702 4.527 -0.001 0.000 0.360 334 F C 0.803 176.526 175.800 -0.129 0.000 1.101 334 F CA 0.234 58.134 58.000 -0.166 0.000 1.251 334 F CB 0.869 39.571 39.000 -0.496 0.000 1.132 334 F HN -0.163 nan 8.300 nan 0.000 0.570 335 S N 3.551 119.272 115.700 0.035 0.000 2.578 335 S HA 0.550 5.019 4.470 -0.001 0.000 0.301 335 S C -0.287 174.288 174.600 -0.042 0.000 1.091 335 S CA -0.852 57.348 58.200 -0.001 0.000 1.032 335 S CB 1.412 64.601 63.200 -0.018 0.000 1.064 335 S HN 0.464 nan 8.310 nan 0.000 0.508 336 M N 2.716 122.279 119.600 -0.062 0.000 2.162 336 M HA 0.575 5.054 4.480 -0.001 0.000 0.356 336 M C -0.102 176.115 176.300 -0.138 0.000 1.303 336 M CA 0.113 55.342 55.300 -0.119 0.000 1.116 336 M CB 0.751 33.285 32.600 -0.110 0.000 1.632 336 M HN 0.813 nan 8.290 nan 0.000 0.469 337 A N 3.062 125.757 122.820 -0.208 0.000 2.581 337 A HA 0.601 4.921 4.320 -0.001 0.000 0.294 337 A C -1.942 175.490 177.584 -0.253 0.000 1.035 337 A CA -0.854 51.070 52.037 -0.189 0.000 0.684 337 A CB 0.710 19.662 19.000 -0.079 0.000 1.282 337 A HN 0.647 nan 8.150 nan 0.000 0.417 338 Y N 0.997 121.309 120.300 0.020 0.000 2.282 338 Y HA 0.677 5.227 4.550 -0.001 0.000 0.335 338 Y C 1.585 177.495 175.900 0.018 0.000 1.335 338 Y CA 1.042 59.174 58.100 0.053 0.000 1.529 338 Y CB 0.696 39.190 38.460 0.056 0.000 1.429 338 Y HN 1.494 nan 8.280 nan 0.000 0.563 339 S N -0.179 115.651 115.700 0.217 0.000 3.654 339 S HA -0.153 4.316 4.470 -0.001 0.000 0.640 339 S C -1.129 173.477 174.600 0.010 0.000 2.223 339 S CA 0.769 58.910 58.200 -0.098 0.000 2.391 339 S CB -0.665 62.401 63.200 -0.224 0.000 0.328 339 S HN 0.997 nan 8.310 nan 0.000 1.790 340 W N -2.552 118.539 121.300 -0.349 0.000 2.988 340 W HA 0.445 5.104 4.660 -0.002 0.000 0.379 340 W C 0.581 176.559 176.519 -0.902 0.000 1.002 340 W CA -0.244 56.715 57.345 -0.643 0.000 1.053 340 W CB 0.049 29.270 29.460 -0.399 0.000 1.492 340 W HN 2.225 nan 8.180 nan 0.000 0.554 341 G N -0.190 107.883 108.800 -1.213 0.000 2.175 341 G HA2 0.090 4.049 3.960 -0.001 0.000 0.244 341 G HA3 0.090 4.049 3.960 -0.001 0.000 0.244 341 G C 0.217 174.615 174.900 -0.836 0.000 0.982 341 G CA 0.482 44.668 45.100 -1.523 0.000 0.641 341 G HN 1.364 nan 8.290 nan 0.000 0.527 342 G N -0.774 107.659 108.800 -0.612 0.000 2.531 342 G HA2 0.603 4.563 3.960 -0.001 0.000 0.281 342 G HA3 0.603 4.563 3.960 -0.001 0.000 0.281 342 G C 0.653 175.560 174.900 0.012 0.000 1.382 342 G CA 0.064 44.976 45.100 -0.313 0.000 1.045 342 G HN 0.826 nan 8.290 nan 0.000 0.533 343 Y N -1.196 119.132 120.300 0.047 0.000 2.523 343 Y HA 0.274 4.824 4.550 -0.000 0.000 0.279 343 Y C 0.947 176.922 175.900 0.125 0.000 1.139 343 Y CA 0.110 58.267 58.100 0.095 0.000 1.296 343 Y CB -0.138 38.293 38.460 -0.049 0.000 1.045 343 Y HN 0.376 nan 8.280 nan 0.000 0.538 344 E N 1.297 121.432 120.200 -0.108 0.000 2.222 344 E HA 0.356 4.706 4.350 -0.001 0.000 0.267 344 E C -1.092 175.551 176.600 0.072 0.000 0.963 344 E CA -0.818 55.570 56.400 -0.019 0.000 0.837 344 E CB 1.814 31.415 29.700 -0.165 0.000 1.183 344 E HN 0.070 nan 8.360 nan 0.000 0.403 345 S N 1.403 117.073 115.700 -0.051 0.000 2.545 345 S HA 0.475 4.944 4.470 -0.001 0.000 0.275 345 S C 0.024 174.610 174.600 -0.023 0.000 1.299 345 S CA -0.547 57.575 58.200 -0.131 0.000 1.048 345 S CB 0.188 62.970 63.200 -0.697 0.000 0.938 345 S HN 0.359 nan 8.310 nan 0.000 0.496 346 L N 3.104 124.449 121.223 0.203 0.000 2.333 346 L HA 0.715 5.054 4.340 -0.001 0.000 0.263 346 L C -0.695 176.279 176.870 0.173 0.000 1.014 346 L CA -0.768 54.172 54.840 0.167 0.000 0.820 346 L CB 1.819 43.934 42.059 0.092 0.000 1.352 346 L HN 0.547 nan 8.230 nan 0.000 0.421 347 I N 1.774 122.326 120.570 -0.030 0.000 2.722 347 I HA 0.570 4.739 4.170 -0.001 0.000 0.295 347 I C -1.730 174.265 176.117 -0.204 0.000 1.161 347 I CA -0.421 60.746 61.300 -0.220 0.000 1.032 347 I CB 2.224 39.897 38.000 -0.544 0.000 1.244 347 I HN 0.440 nan 8.210 nan 0.000 0.421 348 L N 6.505 127.607 121.223 -0.202 0.000 2.482 348 L HA 0.694 5.033 4.340 -0.001 0.000 0.263 348 L C -0.802 175.982 176.870 -0.143 0.000 0.957 348 L CA -0.616 54.122 54.840 -0.171 0.000 0.836 348 L CB 2.071 44.036 42.059 -0.155 0.000 1.324 348 L HN 0.717 nan 8.230 nan 0.000 0.406 349 A N 3.187 125.958 122.820 -0.082 0.000 2.325 349 A HA 0.775 5.095 4.320 -0.001 0.000 0.333 349 A C -0.845 176.750 177.584 0.019 0.000 1.155 349 A CA -0.606 51.400 52.037 -0.052 0.000 0.814 349 A CB 1.046 20.049 19.000 0.005 0.000 1.206 349 A HN 0.739 nan 8.150 nan 0.000 0.482 350 N N 1.338 120.058 118.700 0.033 0.000 2.310 350 N HA 0.240 4.980 4.740 -0.001 0.000 0.292 350 N C -1.238 174.355 175.510 0.138 0.000 1.049 350 N CA -0.501 52.662 53.050 0.189 0.000 0.849 350 N CB 2.012 40.582 38.487 0.139 0.000 1.532 350 N HN 0.646 nan 8.380 nan 0.000 0.479 351 Q N 1.410 121.247 119.800 0.063 0.000 2.299 351 Q HA 0.284 4.623 4.340 -0.001 0.000 0.246 351 Q C -1.446 174.468 176.000 -0.143 0.000 0.935 351 Q CA -1.407 54.264 55.803 -0.220 0.000 0.887 351 Q CB 1.087 29.460 28.738 -0.609 0.000 1.223 351 Q HN 0.329 nan 8.270 nan 0.000 0.439 352 P HA -0.237 nan 4.420 nan 0.000 0.216 352 P C 1.077 178.231 177.300 -0.244 0.000 1.150 352 P CA 1.538 64.495 63.100 -0.238 0.000 0.843 352 P CB 0.197 31.644 31.700 -0.422 0.000 0.787 353 E N 0.152 120.204 120.200 -0.247 0.000 2.118 353 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 353 E C 1.754 178.305 176.600 -0.081 0.000 0.992 353 E CA 1.549 57.839 56.400 -0.184 0.000 0.804 353 E CB -1.575 28.020 29.700 -0.175 0.000 0.741 353 E HN 0.462 nan 8.360 nan 0.000 0.458 354 H N 0.699 119.752 119.070 -0.028 0.000 2.321 354 H HA -0.035 4.521 4.556 -0.001 0.000 0.300 354 H C 2.281 177.597 175.328 -0.019 0.000 1.087 354 H CA 1.143 57.181 56.048 -0.017 0.000 1.319 354 H CB 0.097 29.865 29.762 0.009 0.000 1.379 354 H HN 0.108 nan 8.280 nan 0.000 0.501 355 I N 1.077 121.724 120.570 0.128 0.000 2.252 355 I HA -0.161 4.008 4.170 -0.001 0.000 0.245 355 I C 2.735 178.847 176.117 -0.008 0.000 1.102 355 I CA 1.002 62.357 61.300 0.093 0.000 1.385 355 I CB -1.428 36.721 38.000 0.249 0.000 1.064 355 I HN 0.273 nan 8.210 nan 0.000 0.414 356 A N 1.163 123.938 122.820 -0.076 0.000 1.940 356 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 356 A C 2.515 180.045 177.584 -0.090 0.000 1.176 356 A CA 2.010 53.982 52.037 -0.109 0.000 0.631 356 A CB -0.737 18.178 19.000 -0.143 0.000 0.814 356 A HN 0.421 nan 8.150 nan 0.000 0.446 357 A N 0.005 122.785 122.820 -0.066 0.000 2.067 357 A HA 0.085 4.404 4.320 -0.001 0.000 0.219 357 A C 1.702 179.217 177.584 -0.115 0.000 1.158 357 A CA 1.285 53.277 52.037 -0.074 0.000 0.661 357 A CB -0.653 18.325 19.000 -0.036 0.000 0.801 357 A HN 1.075 nan 8.150 nan 0.000 0.452 358 I N -5.078 115.425 120.570 -0.112 0.000 3.856 358 I HA 0.389 4.559 4.170 -0.001 0.000 0.330 358 I C -0.197 175.806 176.117 -0.190 0.000 1.546 358 I CA -0.469 60.732 61.300 -0.165 0.000 1.132 358 I CB 0.489 38.417 38.000 -0.121 0.000 1.157 358 I HN -0.149 nan 8.210 nan 0.000 0.440 359 R N 3.449 123.844 120.500 -0.175 0.000 2.860 359 R HA 0.436 4.775 4.340 -0.001 0.000 0.282 359 R C -2.651 173.518 176.300 -0.218 0.000 1.408 359 R CA -1.711 54.287 56.100 -0.169 0.000 1.636 359 R CB 0.258 30.506 30.300 -0.087 0.000 1.187 359 R HN 0.201 nan 8.270 nan 0.000 0.611 360 P HA 0.022 nan 4.420 nan 0.000 0.271 360 P C -0.360 176.838 177.300 -0.170 0.000 1.216 360 P CA 0.052 62.892 63.100 -0.433 0.000 0.776 360 P CB 0.758 31.802 31.700 -1.093 0.000 0.881 361 Q N -0.421 119.361 119.800 -0.031 0.000 2.451 361 Q HA -0.159 4.180 4.340 -0.001 0.000 0.305 361 Q C 0.405 176.453 176.000 0.080 0.000 1.345 361 Q CA 1.052 56.910 55.803 0.092 0.000 0.854 361 Q CB -1.903 26.976 28.738 0.236 0.000 1.162 361 Q HN 0.909 nan 8.270 nan 0.000 0.440 362 G N -0.079 108.734 108.800 0.022 0.000 2.576 362 G HA2 0.511 4.470 3.960 -0.001 0.000 0.290 362 G HA3 0.511 4.470 3.960 -0.001 0.000 0.290 362 G C -1.623 173.273 174.900 -0.006 0.000 1.442 362 G CA -0.773 44.344 45.100 0.028 0.000 0.792 362 G HN 0.115 nan 8.290 nan 0.000 0.491 363 E N -0.517 119.683 120.200 -0.001 0.000 2.221 363 E HA 0.666 5.015 4.350 -0.001 0.000 0.268 363 E C 0.418 176.996 176.600 -0.037 0.000 0.933 363 E CA -1.028 55.354 56.400 -0.029 0.000 0.809 363 E CB 2.083 31.772 29.700 -0.019 0.000 1.190 363 E HN 0.838 nan 8.360 nan 0.000 0.406 364 I N -0.933 119.579 120.570 -0.096 0.000 3.021 364 I HA 0.409 4.578 4.170 -0.001 0.000 0.303 364 I C -0.201 175.861 176.117 -0.091 0.000 1.044 364 I CA -0.658 60.568 61.300 -0.124 0.000 1.266 364 I CB 0.810 38.587 38.000 -0.372 0.000 1.447 364 I HN 0.606 nan 8.210 nan 0.000 0.593 365 D N 1.674 122.086 120.400 0.019 0.000 2.535 365 D HA 0.218 4.857 4.640 -0.001 0.000 0.229 365 D C -0.388 176.002 176.300 0.149 0.000 1.238 365 D CA -0.243 53.801 54.000 0.074 0.000 0.824 365 D CB -0.085 40.782 40.800 0.112 0.000 1.045 365 D HN 0.562 nan 8.370 nan 0.000 0.500 366 F N -1.666 118.264 119.950 -0.033 0.000 2.685 366 F HA 0.699 5.225 4.527 -0.001 0.000 0.315 366 F C 0.416 176.188 175.800 -0.046 0.000 1.126 366 F CA -0.806 57.171 58.000 -0.038 0.000 0.950 366 F CB 1.271 40.245 39.000 -0.043 0.000 1.360 366 F HN -0.216 nan 8.300 nan 0.000 0.469 367 S N -1.478 114.268 115.700 0.077 0.000 2.744 367 S HA 0.490 4.959 4.470 -0.001 0.000 0.265 367 S C 0.449 175.086 174.600 0.061 0.000 1.065 367 S CA 0.048 58.221 58.200 -0.044 0.000 1.191 367 S CB 0.069 63.236 63.200 -0.055 0.000 1.150 367 S HN 1.141 nan 8.310 nan 0.000 0.646 368 G N 1.225 110.132 108.800 0.179 0.000 2.535 368 G HA2 0.515 4.474 3.960 -0.001 0.000 0.303 368 G HA3 0.515 4.474 3.960 -0.001 0.000 0.303 368 G C -0.557 174.418 174.900 0.126 0.000 1.237 368 G CA -0.491 44.669 45.100 0.101 0.000 0.986 368 G HN 0.170 nan 8.290 nan 0.000 0.494 369 T N 0.356 114.913 114.554 0.005 0.000 2.888 369 T HA 0.201 4.551 4.350 -0.001 0.000 0.301 369 T C 0.176 174.775 174.700 -0.168 0.000 1.001 369 T CA 0.180 62.250 62.100 -0.050 0.000 1.147 369 T CB 0.743 69.546 68.868 -0.108 0.000 0.931 369 T HN 0.367 nan 8.240 nan 0.000 0.541 370 L N 5.318 126.427 121.223 -0.189 0.000 2.264 370 L HA 0.494 4.833 4.340 -0.001 0.000 0.289 370 L C -0.886 175.724 176.870 -0.433 0.000 1.044 370 L CA -0.845 53.741 54.840 -0.423 0.000 0.807 370 L CB 0.368 42.102 42.059 -0.540 0.000 1.192 370 L HN 0.465 nan 8.230 nan 0.000 0.425 371 I N 5.730 125.871 120.570 -0.714 0.000 2.339 371 I HA 0.375 4.544 4.170 -0.001 0.000 0.290 371 I C 0.120 175.868 176.117 -0.615 0.000 0.994 371 I CA -0.265 60.603 61.300 -0.720 0.000 1.191 371 I CB 1.297 38.645 38.000 -1.087 0.000 1.343 371 I HN 0.701 nan 8.210 nan 0.000 0.458 372 R N 6.804 127.067 120.500 -0.395 0.000 2.265 372 R HA 0.608 4.948 4.340 -0.001 0.000 0.319 372 R C -1.252 174.852 176.300 -0.327 0.000 1.006 372 R CA -0.544 55.349 56.100 -0.346 0.000 0.880 372 R CB 0.944 31.099 30.300 -0.243 0.000 1.077 372 R HN 0.567 nan 8.270 nan 0.000 0.454 373 L N 4.105 125.076 121.223 -0.421 0.000 2.317 373 L HA 0.349 4.688 4.340 -0.001 0.000 0.281 373 L C -0.023 176.769 176.870 -0.129 0.000 1.024 373 L CA -0.808 53.851 54.840 -0.301 0.000 0.810 373 L CB 1.636 43.414 42.059 -0.468 0.000 1.240 373 L HN 0.559 nan 8.230 nan 0.000 0.427 374 H N 5.059 124.135 119.070 0.010 0.000 2.519 374 H HA 0.323 4.878 4.556 -0.001 0.000 0.316 374 H C -0.937 174.510 175.328 0.198 0.000 1.065 374 H CA -0.817 55.285 56.048 0.089 0.000 1.264 374 H CB 1.432 31.250 29.762 0.094 0.000 1.413 374 H HN 0.315 nan 8.280 nan 0.000 0.465 375 I N 5.726 126.099 120.570 -0.328 0.000 2.301 375 I HA 0.135 4.305 4.170 -0.001 0.000 0.292 375 I C 1.304 177.326 176.117 -0.158 0.000 1.046 375 I CA 0.003 61.257 61.300 -0.078 0.000 1.282 375 I CB 0.514 38.630 38.000 0.192 0.000 1.409 375 I HN 0.698 nan 8.210 nan 0.000 0.484 376 G N 6.186 114.971 108.800 -0.024 0.000 2.829 376 G HA2 0.476 4.435 3.960 -0.001 0.000 0.173 376 G HA3 0.476 4.435 3.960 -0.001 0.000 0.173 376 G C 0.605 175.550 174.900 0.075 0.000 1.476 376 G CA -0.393 44.832 45.100 0.207 0.000 1.072 376 G HN 0.540 nan 8.290 nan 0.000 0.577 377 L N 0.203 121.463 121.223 0.060 0.000 2.728 377 L HA 0.289 4.628 4.340 -0.001 0.000 0.238 377 L C 0.340 177.196 176.870 -0.023 0.000 1.143 377 L CA -0.127 54.694 54.840 -0.031 0.000 0.937 377 L CB -0.008 42.037 42.059 -0.023 0.000 1.225 377 L HN 0.292 nan 8.230 nan 0.000 0.507 378 E N 0.587 120.772 120.200 -0.025 0.000 2.428 378 E HA -0.044 4.305 4.350 -0.001 0.000 0.257 378 E C 0.164 176.735 176.600 -0.048 0.000 1.197 378 E CA -0.055 56.319 56.400 -0.045 0.000 0.974 378 E CB 0.339 29.987 29.700 -0.086 0.000 0.976 378 E HN 0.013 nan 8.360 nan 0.000 0.463 379 D N 0.591 120.964 120.400 -0.045 0.000 2.458 379 D HA -0.080 4.560 4.640 -0.001 0.000 0.243 379 D C 0.814 177.087 176.300 -0.045 0.000 1.146 379 D CA -0.013 53.963 54.000 -0.041 0.000 0.877 379 D CB 1.242 42.020 40.800 -0.036 0.000 1.176 379 D HN 0.238 nan 8.370 nan 0.000 0.461 380 V N 4.499 124.391 119.914 -0.036 0.000 2.407 380 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 380 V C 1.469 177.527 176.094 -0.060 0.000 1.055 380 V CA 1.785 64.066 62.300 -0.031 0.000 1.049 380 V CB -0.150 31.665 31.823 -0.012 0.000 0.662 380 V HN 0.576 nan 8.190 nan 0.000 0.455 381 D N -0.266 120.093 120.400 -0.068 0.000 2.178 381 D HA -0.135 4.504 4.640 -0.001 0.000 0.202 381 D C 1.811 178.059 176.300 -0.087 0.000 0.974 381 D CA 1.355 55.297 54.000 -0.097 0.000 0.841 381 D CB -0.260 40.495 40.800 -0.075 0.000 0.953 381 D HN 0.483 nan 8.370 nan 0.000 0.478 382 D N 0.603 120.968 120.400 -0.058 0.000 2.144 382 D HA -0.082 4.557 4.640 -0.001 0.000 0.199 382 D C 2.375 178.660 176.300 -0.025 0.000 0.984 382 D CA 0.372 54.347 54.000 -0.040 0.000 0.834 382 D CB -0.185 40.592 40.800 -0.038 0.000 0.955 382 D HN 0.244 nan 8.370 nan 0.000 0.465 383 L N 0.276 121.479 121.223 -0.033 0.000 2.027 383 L HA -0.087 4.252 4.340 -0.001 0.000 0.206 383 L C 2.521 179.454 176.870 0.105 0.000 1.074 383 L CA 0.628 55.494 54.840 0.043 0.000 0.745 383 L CB -0.260 41.799 42.059 0.000 0.000 0.898 383 L HN -0.001 nan 8.230 nan 0.000 0.433 384 I N 0.024 120.532 120.570 -0.104 0.000 2.208 384 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 384 I C 2.794 178.716 176.117 -0.326 0.000 1.097 384 I CA 1.176 62.223 61.300 -0.422 0.000 1.363 384 I CB -0.462 37.080 38.000 -0.764 0.000 1.051 384 I HN 0.210 nan 8.210 nan 0.000 0.413 385 A N 0.213 122.942 122.820 -0.152 0.000 1.940 385 A HA -0.290 4.029 4.320 -0.001 0.000 0.219 385 A C 1.992 179.598 177.584 0.036 0.000 1.176 385 A CA 2.295 54.305 52.037 -0.046 0.000 0.631 385 A CB -0.614 18.370 19.000 -0.026 0.000 0.814 385 A HN 0.393 nan 8.150 nan 0.000 0.446 386 D N -0.162 120.301 120.400 0.105 0.000 2.084 386 D HA -0.087 4.552 4.640 -0.001 0.000 0.196 386 D C 1.927 178.373 176.300 0.243 0.000 0.985 386 D CA 1.100 55.229 54.000 0.216 0.000 0.826 386 D CB -0.234 40.810 40.800 0.407 0.000 0.978 386 D HN 0.399 nan 8.370 nan 0.000 0.456 387 L N 0.195 121.583 121.223 0.274 0.000 2.043 387 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 387 L C 2.181 179.121 176.870 0.118 0.000 1.075 387 L CA 1.559 56.490 54.840 0.152 0.000 0.752 387 L CB -0.480 41.669 42.059 0.149 0.000 0.891 387 L HN 0.093 nan 8.230 nan 0.000 0.432 388 D N -0.153 120.416 120.400 0.282 0.000 2.117 388 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 388 D C 2.147 178.614 176.300 0.279 0.000 0.987 388 D CA 1.335 55.634 54.000 0.499 0.000 0.829 388 D CB 0.113 41.164 40.800 0.419 0.000 0.961 388 D HN 0.257 nan 8.370 nan 0.000 0.460 389 A N -0.016 122.865 122.820 0.101 0.000 1.933 389 A HA 0.027 4.346 4.320 -0.001 0.000 0.218 389 A C 2.361 179.894 177.584 -0.085 0.000 1.175 389 A CA 1.901 53.943 52.037 0.009 0.000 0.628 389 A CB -1.261 17.704 19.000 -0.058 0.000 0.814 389 A HN 0.358 nan 8.150 nan 0.000 0.444 390 G N -1.018 107.625 108.800 -0.261 0.000 2.440 390 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.218 390 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.218 390 G C 1.299 176.271 174.900 0.120 0.000 1.154 390 G CA 1.193 46.066 45.100 -0.379 0.000 0.767 390 G HN 0.413 nan 8.290 nan 0.000 0.552 391 F N 1.720 121.805 119.950 0.225 0.000 2.186 391 F HA 0.125 4.651 4.527 -0.001 0.000 0.299 391 F C 2.997 178.880 175.800 0.139 0.000 1.090 391 F CA 0.453 58.555 58.000 0.170 0.000 1.307 391 F CB -0.652 38.377 39.000 0.049 0.000 1.019 391 F HN 0.244 nan 8.300 nan 0.000 0.489 392 A N 0.117 123.121 122.820 0.306 0.000 1.978 392 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 392 A C 2.318 179.980 177.584 0.129 0.000 1.170 392 A CA 1.459 53.609 52.037 0.189 0.000 0.636 392 A CB -0.642 18.440 19.000 0.137 0.000 0.810 392 A HN 0.322 nan 8.150 nan 0.000 0.448 393 R N -0.501 120.064 120.500 0.109 0.000 2.189 393 R HA -0.003 4.336 4.340 -0.001 0.000 0.223 393 R C 1.271 177.638 176.300 0.112 0.000 1.092 393 R CA 1.461 57.609 56.100 0.080 0.000 0.989 393 R CB -0.340 29.976 30.300 0.026 0.000 0.876 393 R HN 0.829 nan 8.270 nan 0.000 0.457 394 I N -2.440 118.223 120.570 0.155 0.000 3.947 394 I HA 0.198 4.367 4.170 -0.001 0.000 0.327 394 I C 0.368 176.545 176.117 0.099 0.000 1.519 394 I CA -0.640 60.727 61.300 0.111 0.000 1.122 394 I CB 0.450 38.490 38.000 0.067 0.000 1.146 394 I HN -0.307 nan 8.210 nan 0.000 0.442 395 V N 0.000 119.981 119.914 0.111 0.000 2.409 395 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 395 V CA 0.000 62.351 62.300 0.085 0.000 1.235 395 V CB 0.000 31.871 31.823 0.081 0.000 1.184 395 V HN 0.000 nan 8.190 nan 0.000 0.556