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 1ctm_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPIFAQQNYE NPREATGRIV CANCHLASKP VDIEVPQAVL PDTVFEAVVK DATA SEQUENCE IPYDMQLKQV LANGKKGALN VGAVLILPEG FELAPPDRIS PEMKEKIGNL DATA SEQUENCE SFQNYRPNKK NILVIGPVPG QKYSEITFPI LAPDPATNKD VHFLKYPIYV DATA SEQUENCE GGNRGRGQIY PDGSKSNNTV YNATAGGIIS KILRKEKGGY EITIVDASNE DATA SEQUENCE RQVIDIIPRG LELLVSEGES IKLDQPLTSN PNVGGFGQGD AEIVLQDPLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.783 175.900 -0.195 0.000 1.272 1 Y CA 0.000 57.887 58.100 -0.356 0.000 1.940 1 Y CB 0.000 38.014 38.460 -0.743 0.000 1.050 2 P HA -0.176 nan 4.420 nan 0.000 0.217 2 P C 1.709 179.047 177.300 0.064 0.000 1.148 2 P CA 1.521 64.668 63.100 0.078 0.000 0.828 2 P CB 0.380 32.123 31.700 0.071 0.000 0.783 3 I N -1.928 118.645 120.570 0.004 0.000 2.394 3 I HA -0.204 3.967 4.170 0.000 0.000 0.251 3 I C 1.638 177.868 176.117 0.189 0.000 1.136 3 I CA 1.438 62.753 61.300 0.025 0.000 1.425 3 I CB -0.584 37.393 38.000 -0.038 0.000 1.079 3 I HN -0.204 nan 8.210 nan 0.000 0.425 4 F N 0.725 120.775 119.950 0.167 0.000 2.259 4 F HA 0.026 4.553 4.527 0.000 0.000 0.298 4 F C 2.535 178.456 175.800 0.202 0.000 1.088 4 F CA 0.697 58.797 58.000 0.167 0.000 1.358 4 F CB -1.739 37.376 39.000 0.192 0.000 1.040 4 F HN 0.148 nan 8.300 nan 0.000 0.505 5 A N -0.382 122.673 122.820 0.392 0.000 1.898 5 A HA -0.149 4.171 4.320 0.000 0.000 0.214 5 A C 2.168 179.945 177.584 0.322 0.000 1.183 5 A CA 1.027 53.336 52.037 0.453 0.000 0.622 5 A CB -0.683 18.494 19.000 0.296 0.000 0.824 5 A HN 0.367 nan 8.150 nan 0.000 0.444 6 Q N -0.546 119.252 119.800 -0.003 0.000 2.050 6 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 6 Q C 2.262 178.165 176.000 -0.161 0.000 0.980 6 Q CA 1.816 57.353 55.803 -0.443 0.000 0.840 6 Q CB -0.229 28.241 28.738 -0.447 0.000 0.898 6 Q HN 0.744 nan 8.270 nan 0.000 0.424 7 Q N 0.319 120.114 119.800 -0.009 0.000 2.234 7 Q HA -0.118 4.222 4.340 0.000 0.000 0.206 7 Q C 0.514 176.511 176.000 -0.006 0.000 0.980 7 Q CA 1.314 57.123 55.803 0.011 0.000 0.869 7 Q CB 0.146 28.927 28.738 0.071 0.000 0.912 7 Q HN 0.533 nan 8.270 nan 0.000 0.436 8 N N -2.483 116.219 118.700 0.005 0.000 2.475 8 N HA 0.078 4.818 4.740 0.000 0.000 0.272 8 N C -1.405 173.919 175.510 -0.310 0.000 1.482 8 N CA -0.118 52.840 53.050 -0.152 0.000 0.863 8 N CB 0.644 38.976 38.487 -0.259 0.000 1.400 8 N HN 0.007 nan 8.380 nan 0.000 0.489 9 Y N 1.460 121.824 120.300 0.107 0.000 2.386 9 Y HA 0.206 4.756 4.550 0.000 0.000 0.334 9 Y C 1.183 177.219 175.900 0.226 0.000 1.002 9 Y CA -0.941 57.246 58.100 0.146 0.000 1.068 9 Y CB 1.843 40.405 38.460 0.171 0.000 1.203 9 Y HN 0.044 nan 8.280 nan 0.000 0.443 10 E N 0.602 120.976 120.200 0.290 0.000 2.107 10 E HA -0.088 4.262 4.350 0.000 0.000 0.191 10 E C 0.110 176.925 176.600 0.357 0.000 0.982 10 E CA 0.706 57.271 56.400 0.275 0.000 0.809 10 E CB 0.419 30.208 29.700 0.148 0.000 0.756 10 E HN 0.328 nan 8.360 nan 0.000 0.459 11 N N 0.580 119.410 118.700 0.217 0.000 2.296 11 N HA 0.131 4.871 4.740 0.000 0.000 0.294 11 N C -2.101 173.364 175.510 -0.075 0.000 1.033 11 N CA -2.031 51.026 53.050 0.012 0.000 0.839 11 N CB 2.141 40.631 38.487 0.004 0.000 1.395 11 N HN -0.172 nan 8.380 nan 0.000 0.479 12 P HA 0.041 nan 4.420 nan 0.000 0.231 12 P C 0.020 177.214 177.300 -0.177 0.000 1.168 12 P CA 0.453 63.392 63.100 -0.269 0.000 0.779 12 P CB 0.928 32.347 31.700 -0.467 0.000 0.844 13 R N 0.957 121.358 120.500 -0.166 0.000 2.338 13 R HA 0.244 4.584 4.340 0.000 0.000 0.317 13 R C 0.105 176.337 176.300 -0.113 0.000 0.968 13 R CA -0.433 55.574 56.100 -0.155 0.000 0.849 13 R CB 1.077 31.240 30.300 -0.228 0.000 1.128 13 R HN 0.004 nan 8.270 nan 0.000 0.448 14 E N 1.945 122.090 120.200 -0.092 0.000 2.312 14 E HA 0.162 4.512 4.350 0.000 0.000 0.259 14 E C 0.634 177.197 176.600 -0.061 0.000 1.122 14 E CA -0.101 56.267 56.400 -0.054 0.000 0.922 14 E CB 1.085 30.765 29.700 -0.035 0.000 1.109 14 E HN 0.753 nan 8.360 nan 0.000 0.442 15 A N 0.808 123.607 122.820 -0.036 0.000 2.076 15 A HA -0.171 4.149 4.320 0.000 0.000 0.220 15 A C 2.032 179.594 177.584 -0.038 0.000 1.160 15 A CA 2.096 54.112 52.037 -0.035 0.000 0.653 15 A CB -0.925 18.066 19.000 -0.016 0.000 0.801 15 A HN 0.684 nan 8.150 nan 0.000 0.455 16 T N -3.931 110.604 114.554 -0.032 0.000 3.035 16 T HA 0.335 4.685 4.350 0.000 0.000 0.268 16 T C 1.508 176.183 174.700 -0.042 0.000 1.109 16 T CA 1.138 63.222 62.100 -0.027 0.000 1.119 16 T CB -0.152 68.707 68.868 -0.015 0.000 0.900 16 T HN 1.639 nan 8.240 nan 0.000 0.503 17 G N 1.304 110.061 108.800 -0.073 0.000 2.157 17 G HA2 -0.221 3.739 3.960 0.000 0.000 0.239 17 G HA3 -0.221 3.739 3.960 0.000 0.000 0.239 17 G C 0.079 174.933 174.900 -0.078 0.000 0.982 17 G CA -0.344 44.688 45.100 -0.112 0.000 0.650 17 G HN 0.629 nan 8.290 nan 0.000 0.527 18 R N -0.280 120.195 120.500 -0.042 0.000 2.404 18 R HA 0.664 5.004 4.340 0.000 0.000 0.291 18 R C 0.567 176.861 176.300 -0.010 0.000 1.025 18 R CA -0.631 55.471 56.100 0.004 0.000 0.991 18 R CB 1.040 31.352 30.300 0.019 0.000 1.053 18 R HN 0.278 nan 8.270 nan 0.000 0.479 19 I N 2.812 123.425 120.570 0.071 0.000 2.428 19 I HA -0.011 4.159 4.170 0.000 0.000 0.289 19 I C 1.807 177.857 176.117 -0.110 0.000 1.019 19 I CA -0.318 60.998 61.300 0.028 0.000 1.351 19 I CB 1.751 39.885 38.000 0.224 0.000 1.412 19 I HN 0.567 nan 8.210 nan 0.000 0.513 20 V N 1.771 121.534 119.914 -0.251 0.000 2.982 20 V HA -0.209 3.911 4.120 0.000 0.000 0.265 20 V C 1.839 177.659 176.094 -0.457 0.000 1.122 20 V CA 1.158 63.178 62.300 -0.467 0.000 1.143 20 V CB -1.455 29.823 31.823 -0.909 0.000 0.726 20 V HN 0.976 nan 8.190 nan 0.000 0.507 21 C N 1.158 120.148 119.300 -0.517 0.000 2.432 21 C HA 0.214 4.675 4.460 0.000 0.000 0.280 21 C C 3.125 177.775 174.990 -0.566 0.000 1.353 21 C CA 0.580 59.237 59.018 -0.602 0.000 1.766 21 C CB -1.693 25.350 27.740 -1.162 0.000 1.924 21 C HN 0.698 nan 8.230 nan 0.000 0.509 22 A N 1.614 124.092 122.820 -0.570 0.000 2.225 22 A HA -0.117 4.203 4.320 0.000 0.000 0.215 22 A C 1.752 179.288 177.584 -0.080 0.000 1.164 22 A CA 1.258 53.203 52.037 -0.155 0.000 0.710 22 A CB -0.465 18.580 19.000 0.075 0.000 0.780 22 A HN 0.669 nan 8.150 nan 0.000 0.473 23 N N -0.741 117.888 118.700 -0.119 0.000 2.354 23 N HA -0.058 4.682 4.740 0.000 0.000 0.179 23 N C 1.158 176.633 175.510 -0.058 0.000 1.021 23 N CA 1.555 54.571 53.050 -0.057 0.000 0.887 23 N CB -0.236 38.237 38.487 -0.023 0.000 0.974 23 N HN 0.573 nan 8.380 nan 0.000 0.437 24 C N -1.235 118.006 119.300 -0.098 0.000 3.449 24 C HA 0.235 4.695 4.460 0.000 0.000 0.404 24 C C 0.461 175.268 174.990 -0.304 0.000 1.383 24 C CA -0.543 58.359 59.018 -0.193 0.000 1.936 24 C CB -0.262 27.340 27.740 -0.230 0.000 2.738 24 C HN 0.332 nan 8.230 nan 0.000 0.663 25 H N 2.002 120.991 119.070 -0.136 0.000 2.818 25 H HA 0.299 4.855 4.556 0.000 0.000 0.269 25 H C 0.747 176.057 175.328 -0.030 0.000 1.277 25 H CA 0.198 56.186 56.048 -0.100 0.000 1.290 25 H CB 0.515 30.189 29.762 -0.146 0.000 1.479 25 H HN 0.427 nan 8.280 nan 0.000 0.507 26 L N 1.079 122.328 121.223 0.045 0.000 2.418 26 L HA 0.154 4.494 4.340 0.000 0.000 0.218 26 L C 1.363 178.269 176.870 0.060 0.000 1.125 26 L CA 0.175 55.036 54.840 0.036 0.000 0.835 26 L CB 0.157 42.206 42.059 -0.018 0.000 0.953 26 L HN 0.370 nan 8.230 nan 0.000 0.454 27 A N -0.242 122.622 122.820 0.074 0.000 2.310 27 A HA 0.441 4.761 4.320 0.000 0.000 0.299 27 A C 0.058 177.695 177.584 0.088 0.000 1.147 27 A CA -0.150 51.925 52.037 0.063 0.000 0.818 27 A CB 0.957 19.986 19.000 0.048 0.000 1.096 27 A HN 0.032 nan 8.150 nan 0.000 0.495 28 S N 1.004 116.741 115.700 0.061 0.000 2.499 28 S HA 0.562 5.033 4.470 0.000 0.000 0.279 28 S C -0.401 174.212 174.600 0.022 0.000 1.219 28 S CA -0.359 57.868 58.200 0.045 0.000 1.062 28 S CB -0.009 63.209 63.200 0.030 0.000 0.978 28 S HN 0.601 nan 8.310 nan 0.000 0.489 29 K N 3.826 124.225 120.400 -0.003 0.000 2.543 29 K HA 0.398 4.718 4.320 0.000 0.000 0.255 29 K C -2.989 173.591 176.600 -0.034 0.000 0.934 29 K CA -1.920 54.366 56.287 -0.002 0.000 0.810 29 K CB 2.058 34.570 32.500 0.020 0.000 1.315 29 K HN 0.334 nan 8.250 nan 0.000 0.433 30 P HA 0.114 nan 4.420 nan 0.000 0.268 30 P C -1.032 176.244 177.300 -0.041 0.000 1.205 30 P CA -0.479 62.600 63.100 -0.035 0.000 0.771 30 P CB 0.739 32.432 31.700 -0.011 0.000 0.858 31 V N 2.456 122.329 119.914 -0.068 0.000 2.823 31 V HA 0.502 4.622 4.120 0.000 0.000 0.312 31 V C -0.497 175.575 176.094 -0.038 0.000 1.072 31 V CA -0.283 61.983 62.300 -0.058 0.000 0.937 31 V CB 2.371 34.118 31.823 -0.126 0.000 1.013 31 V HN 0.541 nan 8.190 nan 0.000 0.430 32 D N 2.111 122.504 120.400 -0.011 0.000 2.601 32 D HA 0.647 5.287 4.640 0.000 0.000 0.230 32 D C -1.312 174.990 176.300 0.005 0.000 1.106 32 D CA -0.344 53.653 54.000 -0.005 0.000 0.873 32 D CB 2.180 42.984 40.800 0.008 0.000 1.515 32 D HN 0.562 nan 8.370 nan 0.000 0.468 33 I N 1.591 122.159 120.570 -0.003 0.000 2.548 33 I HA 0.361 4.531 4.170 0.000 0.000 0.287 33 I C -1.479 174.642 176.117 0.007 0.000 1.103 33 I CA -0.506 60.796 61.300 0.003 0.000 1.049 33 I CB 1.453 39.434 38.000 -0.031 0.000 1.232 33 I HN 0.302 nan 8.210 nan 0.000 0.429 34 E N 5.683 125.901 120.200 0.030 0.000 2.191 34 E HA 0.657 5.007 4.350 0.000 0.000 0.278 34 E C -1.283 175.350 176.600 0.055 0.000 0.972 34 E CA -0.452 55.967 56.400 0.032 0.000 0.804 34 E CB 2.686 32.409 29.700 0.039 0.000 1.110 34 E HN 0.331 nan 8.360 nan 0.000 0.394 35 V N 4.021 123.961 119.914 0.044 0.000 2.841 35 V HA 0.432 4.552 4.120 0.000 0.000 0.310 35 V C -2.200 173.909 176.094 0.026 0.000 1.090 35 V CA -1.882 60.462 62.300 0.074 0.000 0.930 35 V CB 2.316 34.163 31.823 0.039 0.000 1.014 35 V HN 0.706 nan 8.190 nan 0.000 0.425 36 P HA 0.079 nan 4.420 nan 0.000 0.267 36 P C 0.135 177.389 177.300 -0.077 0.000 1.200 36 P CA 0.043 63.124 63.100 -0.032 0.000 0.772 36 P CB 0.971 32.646 31.700 -0.041 0.000 0.855 37 Q N 1.325 121.094 119.800 -0.052 0.000 2.135 37 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 37 Q C 0.406 176.367 176.000 -0.066 0.000 0.981 37 Q CA 1.774 57.546 55.803 -0.053 0.000 0.856 37 Q CB -0.171 28.547 28.738 -0.034 0.000 0.902 37 Q HN 0.721 nan 8.270 nan 0.000 0.425 38 A N -1.257 121.519 122.820 -0.073 0.000 2.594 38 A HA 0.642 4.962 4.320 0.000 0.000 0.295 38 A C -1.392 176.140 177.584 -0.086 0.000 1.071 38 A CA -0.357 51.643 52.037 -0.061 0.000 0.685 38 A CB 1.545 20.530 19.000 -0.025 0.000 1.285 38 A HN 0.227 nan 8.150 nan 0.000 0.405 39 V N -0.845 119.025 119.914 -0.074 0.000 3.114 39 V HA 0.789 4.909 4.120 0.000 0.000 0.308 39 V C -0.930 175.177 176.094 0.022 0.000 1.168 39 V CA -1.106 61.151 62.300 -0.071 0.000 1.015 39 V CB 1.616 33.309 31.823 -0.216 0.000 1.050 39 V HN 0.766 nan 8.190 nan 0.000 0.433 40 L N 1.593 122.841 121.223 0.042 0.000 2.375 40 L HA 0.648 4.988 4.340 0.000 0.000 0.268 40 L C -2.304 174.614 176.870 0.079 0.000 1.058 40 L CA -1.946 52.938 54.840 0.073 0.000 0.803 40 L CB 0.756 42.847 42.059 0.053 0.000 1.212 40 L HN 0.512 nan 8.230 nan 0.000 0.451 41 P HA -0.083 nan 4.420 nan 0.000 0.264 41 P C -0.115 177.196 177.300 0.018 0.000 1.173 41 P CA 0.357 63.487 63.100 0.050 0.000 0.761 41 P CB 0.202 31.968 31.700 0.109 0.000 0.794 42 D N 0.373 120.756 120.400 -0.028 0.000 2.692 42 D HA -0.172 4.468 4.640 0.000 0.000 0.233 42 D C -0.695 175.616 176.300 0.017 0.000 1.172 42 D CA 1.391 55.379 54.000 -0.020 0.000 0.636 42 D CB -0.960 39.830 40.800 -0.018 0.000 1.028 42 D HN 0.414 nan 8.370 nan 0.000 0.419 43 T N -3.276 111.309 114.554 0.052 0.000 2.907 43 T HA 0.674 5.024 4.350 0.000 0.000 0.292 43 T C 0.108 174.892 174.700 0.141 0.000 1.043 43 T CA -1.028 61.122 62.100 0.084 0.000 1.003 43 T CB 1.921 70.845 68.868 0.093 0.000 1.084 43 T HN -0.041 nan 8.240 nan 0.000 0.483 44 V N 3.140 123.120 119.914 0.110 0.000 2.607 44 V HA 0.694 4.814 4.120 0.000 0.000 0.289 44 V C -0.291 175.922 176.094 0.199 0.000 1.053 44 V CA -0.476 61.878 62.300 0.090 0.000 0.996 44 V CB 0.205 32.037 31.823 0.015 0.000 0.995 44 V HN 0.921 nan 8.190 nan 0.000 0.476 45 F N 1.245 121.215 119.950 0.033 0.000 2.664 45 F HA 0.829 5.356 4.527 0.000 0.000 0.317 45 F C -0.546 175.275 175.800 0.035 0.000 1.108 45 F CA -1.308 56.715 58.000 0.039 0.000 0.957 45 F CB 1.483 40.517 39.000 0.057 0.000 1.365 45 F HN 0.504 nan 8.300 nan 0.000 0.475 46 E N 1.057 121.347 120.200 0.149 0.000 2.195 46 E HA 0.721 5.071 4.350 0.000 0.000 0.271 46 E C -1.382 175.302 176.600 0.139 0.000 0.923 46 E CA -1.482 54.934 56.400 0.027 0.000 0.790 46 E CB 2.204 31.942 29.700 0.064 0.000 1.155 46 E HN 0.883 nan 8.360 nan 0.000 0.402 47 A N 2.184 125.044 122.820 0.067 0.000 2.304 47 A HA 0.460 4.780 4.320 0.000 0.000 0.314 47 A C -0.862 176.818 177.584 0.161 0.000 1.187 47 A CA -0.776 51.332 52.037 0.119 0.000 0.810 47 A CB 1.377 20.390 19.000 0.022 0.000 1.183 47 A HN 0.400 nan 8.150 nan 0.000 0.487 48 V N 4.578 124.577 119.914 0.141 0.000 2.384 48 V HA 0.644 4.764 4.120 0.000 0.000 0.287 48 V C -0.860 175.316 176.094 0.136 0.000 1.020 48 V CA -0.355 62.042 62.300 0.162 0.000 0.850 48 V CB 1.426 33.321 31.823 0.120 0.000 0.987 48 V HN 0.653 nan 8.190 nan 0.000 0.436 49 V N 7.588 127.617 119.914 0.192 0.000 2.398 49 V HA 0.536 4.656 4.120 0.000 0.000 0.286 49 V C 0.051 176.228 176.094 0.138 0.000 1.026 49 V CA -0.683 61.710 62.300 0.154 0.000 0.868 49 V CB 1.663 33.627 31.823 0.234 0.000 0.982 49 V HN 0.888 nan 8.190 nan 0.000 0.443 50 K N 5.506 125.961 120.400 0.091 0.000 2.323 50 K HA 0.657 4.977 4.320 0.000 0.000 0.259 50 K C -1.035 175.611 176.600 0.077 0.000 0.947 50 K CA -0.509 55.828 56.287 0.084 0.000 0.819 50 K CB 2.280 34.815 32.500 0.058 0.000 1.109 50 K HN 0.533 nan 8.250 nan 0.000 0.429 51 I N 4.961 125.594 120.570 0.105 0.000 2.697 51 I HA 0.187 4.357 4.170 0.000 0.000 0.279 51 I C -2.214 174.006 176.117 0.171 0.000 1.171 51 I CA -1.902 59.466 61.300 0.113 0.000 1.135 51 I CB 0.974 39.050 38.000 0.127 0.000 1.445 51 I HN 0.285 nan 8.210 nan 0.000 0.541 52 P HA 0.320 nan 4.420 nan 0.000 0.284 52 P C -1.434 176.003 177.300 0.228 0.000 1.253 52 P CA -0.023 63.154 63.100 0.129 0.000 0.800 52 P CB 1.100 32.833 31.700 0.055 0.000 0.961 53 Y N -1.466 118.844 120.300 0.017 0.000 2.624 53 Y HA 0.452 5.002 4.550 0.000 0.000 0.334 53 Y C -1.021 174.888 175.900 0.015 0.000 1.155 53 Y CA -1.700 56.410 58.100 0.017 0.000 1.046 53 Y CB 0.116 38.590 38.460 0.022 0.000 1.316 53 Y HN 0.193 nan 8.280 nan 0.000 0.457 54 D N 2.518 122.968 120.400 0.083 0.000 2.382 54 D HA 0.080 4.720 4.640 0.000 0.000 0.259 54 D C 0.361 176.646 176.300 -0.024 0.000 1.224 54 D CA 0.253 54.250 54.000 -0.004 0.000 0.894 54 D CB 0.848 41.680 40.800 0.053 0.000 1.127 54 D HN 0.774 nan 8.370 nan 0.000 0.487 55 M N 2.608 122.102 119.600 -0.176 0.000 2.628 55 M HA -0.064 4.416 4.480 0.000 0.000 0.232 55 M C 1.404 177.703 176.300 -0.003 0.000 1.128 55 M CA 0.260 55.463 55.300 -0.162 0.000 1.040 55 M CB 0.122 32.570 32.600 -0.254 0.000 1.608 55 M HN 0.575 nan 8.290 nan 0.000 0.507 56 Q N 0.321 120.134 119.800 0.022 0.000 2.360 56 Q HA 0.173 4.513 4.340 0.000 0.000 0.202 56 Q C 0.105 176.146 176.000 0.069 0.000 0.915 56 Q CA 0.035 55.861 55.803 0.037 0.000 0.943 56 Q CB 0.049 28.799 28.738 0.020 0.000 1.064 56 Q HN 0.441 nan 8.270 nan 0.000 0.511 57 L N 2.172 123.463 121.223 0.113 0.000 2.416 57 L HA 0.245 4.585 4.340 0.000 0.000 0.272 57 L C -0.118 176.819 176.870 0.112 0.000 1.161 57 L CA 0.171 55.083 54.840 0.119 0.000 0.845 57 L CB 0.649 42.805 42.059 0.161 0.000 1.119 57 L HN 0.041 nan 8.230 nan 0.000 0.464 58 K N 3.525 123.970 120.400 0.074 0.000 2.376 58 K HA 0.322 4.642 4.320 0.000 0.000 0.257 58 K C -0.786 175.842 176.600 0.046 0.000 0.939 58 K CA -0.698 55.625 56.287 0.060 0.000 0.809 58 K CB 2.154 34.684 32.500 0.050 0.000 1.121 58 K HN 0.525 nan 8.250 nan 0.000 0.425 59 Q N 0.320 120.142 119.800 0.038 0.000 2.169 59 Q HA 0.503 4.843 4.340 0.000 0.000 0.234 59 Q C -0.596 175.424 176.000 0.033 0.000 0.980 59 Q CA -1.053 54.767 55.803 0.028 0.000 0.941 59 Q CB 1.033 29.777 28.738 0.011 0.000 1.199 59 Q HN 0.185 nan 8.270 nan 0.000 0.496 60 V N 2.193 122.127 119.914 0.033 0.000 2.368 60 V HA 0.148 4.268 4.120 0.000 0.000 0.266 60 V C -0.020 176.098 176.094 0.041 0.000 1.045 60 V CA -0.781 61.542 62.300 0.039 0.000 0.899 60 V CB 0.143 31.993 31.823 0.045 0.000 1.006 60 V HN 0.564 nan 8.190 nan 0.000 0.470 61 L N 3.852 125.101 121.223 0.044 0.000 2.472 61 L HA 0.338 4.678 4.340 0.000 0.000 0.260 61 L C 1.761 178.669 176.870 0.062 0.000 1.209 61 L CA 0.753 55.624 54.840 0.053 0.000 0.817 61 L CB 0.168 42.257 42.059 0.051 0.000 1.106 61 L HN 0.713 nan 8.230 nan 0.000 0.479 62 A N 1.642 124.510 122.820 0.081 0.000 2.194 62 A HA -0.191 4.129 4.320 0.000 0.000 0.220 62 A C 1.098 178.728 177.584 0.076 0.000 1.162 62 A CA 1.793 53.890 52.037 0.100 0.000 0.674 62 A CB -1.195 17.883 19.000 0.129 0.000 0.789 62 A HN 0.933 nan 8.150 nan 0.000 0.470 63 N N -3.842 114.891 118.700 0.055 0.000 2.238 63 N HA 0.402 5.142 4.740 0.000 0.000 0.235 63 N C 0.824 176.349 175.510 0.025 0.000 1.209 63 N CA 0.742 53.814 53.050 0.036 0.000 0.879 63 N CB 0.657 39.163 38.487 0.032 0.000 1.136 63 N HN 0.391 nan 8.380 nan 0.000 0.517 64 G N 0.055 108.872 108.800 0.029 0.000 2.299 64 G HA2 -0.312 3.648 3.960 0.000 0.000 0.237 64 G HA3 -0.312 3.648 3.960 0.000 0.000 0.237 64 G C 0.046 174.959 174.900 0.022 0.000 1.027 64 G CA 0.136 45.247 45.100 0.020 0.000 0.619 64 G HN 0.273 nan 8.290 nan 0.000 0.513 65 K N 1.143 121.557 120.400 0.023 0.000 2.230 65 K HA 0.428 4.748 4.320 0.000 0.000 0.253 65 K C 0.533 177.151 176.600 0.030 0.000 1.008 65 K CA 0.089 56.390 56.287 0.024 0.000 0.910 65 K CB 0.527 33.041 32.500 0.023 0.000 0.994 65 K HN 0.408 nan 8.250 nan 0.000 0.495 66 K N 0.170 120.588 120.400 0.030 0.000 2.138 66 K HA 0.547 4.867 4.320 0.000 0.000 0.263 66 K C 0.157 176.779 176.600 0.036 0.000 0.965 66 K CA -0.561 55.747 56.287 0.034 0.000 0.868 66 K CB 1.705 34.225 32.500 0.033 0.000 1.083 66 K HN 0.792 nan 8.250 nan 0.000 0.443 67 G N 0.294 109.118 108.800 0.041 0.000 2.682 67 G HA2 0.597 4.557 3.960 0.000 0.000 0.303 67 G HA3 0.597 4.557 3.960 0.000 0.000 0.303 67 G C -1.551 173.381 174.900 0.053 0.000 1.341 67 G CA -0.750 44.377 45.100 0.045 0.000 0.784 67 G HN 0.635 nan 8.290 nan 0.000 0.497 68 A N -1.060 121.797 122.820 0.062 0.000 2.313 68 A HA 0.720 5.040 4.320 0.000 0.000 0.261 68 A C -0.315 177.309 177.584 0.066 0.000 1.090 68 A CA -0.121 51.966 52.037 0.084 0.000 0.807 68 A CB 0.318 19.375 19.000 0.095 0.000 1.055 68 A HN 0.604 nan 8.150 nan 0.000 0.492 69 L N 1.292 122.554 121.223 0.065 0.000 2.399 69 L HA 0.367 4.707 4.340 0.000 0.000 0.265 69 L C 0.514 177.398 176.870 0.024 0.000 1.089 69 L CA -0.014 54.806 54.840 -0.033 0.000 0.802 69 L CB 0.715 42.593 42.059 -0.302 0.000 1.180 69 L HN 0.676 nan 8.230 nan 0.000 0.454 70 N N -0.125 118.576 118.700 0.001 0.000 2.292 70 N HA 0.627 5.367 4.740 0.000 0.000 0.303 70 N C -1.434 174.084 175.510 0.015 0.000 1.140 70 N CA -0.444 52.635 53.050 0.049 0.000 0.788 70 N CB 2.740 41.271 38.487 0.073 0.000 1.361 70 N HN 0.176 nan 8.380 nan 0.000 0.489 71 V N -0.160 119.789 119.914 0.058 0.000 2.864 71 V HA 0.880 5.000 4.120 0.000 0.000 0.314 71 V C 0.172 176.294 176.094 0.047 0.000 1.073 71 V CA -0.367 61.966 62.300 0.056 0.000 0.956 71 V CB 2.006 33.907 31.823 0.130 0.000 1.023 71 V HN 0.866 nan 8.190 nan 0.000 0.435 72 G N 1.678 110.506 108.800 0.046 0.000 2.677 72 G HA2 0.884 4.844 3.960 0.000 0.000 0.291 72 G HA3 0.884 4.844 3.960 0.000 0.000 0.291 72 G C -1.453 173.514 174.900 0.112 0.000 1.435 72 G CA 0.027 45.160 45.100 0.055 0.000 0.826 72 G HN 1.244 nan 8.290 nan 0.000 0.491 73 A N -1.027 121.896 122.820 0.172 0.000 2.609 73 A HA 0.877 5.197 4.320 0.000 0.000 0.291 73 A C -1.653 176.082 177.584 0.252 0.000 1.096 73 A CA -0.485 51.692 52.037 0.233 0.000 0.684 73 A CB 1.865 21.055 19.000 0.317 0.000 1.282 73 A HN 2.103 nan 8.150 nan 0.000 0.412 74 V N 1.453 121.481 119.914 0.190 0.000 2.525 74 V HA 0.715 4.835 4.120 0.000 0.000 0.299 74 V C -1.724 174.376 176.094 0.010 0.000 1.034 74 V CA -0.575 61.810 62.300 0.140 0.000 0.863 74 V CB 1.224 33.127 31.823 0.133 0.000 0.999 74 V HN 1.127 nan 8.190 nan 0.000 0.423 75 L N 7.882 129.048 121.223 -0.096 0.000 2.305 75 L HA 0.689 5.029 4.340 0.000 0.000 0.284 75 L C -0.683 176.112 176.870 -0.125 0.000 1.013 75 L CA 0.065 54.753 54.840 -0.254 0.000 0.819 75 L CB 1.516 43.164 42.059 -0.686 0.000 1.227 75 L HN 0.656 nan 8.230 nan 0.000 0.417 76 I N 6.530 127.056 120.570 -0.073 0.000 2.330 76 I HA 0.329 4.499 4.170 0.000 0.000 0.286 76 I C -0.475 175.620 176.117 -0.036 0.000 1.025 76 I CA -0.229 61.060 61.300 -0.018 0.000 1.197 76 I CB 0.897 38.934 38.000 0.063 0.000 1.358 76 I HN 0.483 nan 8.210 nan 0.000 0.467 77 L N 7.421 128.600 121.223 -0.073 0.000 2.387 77 L HA 0.571 4.912 4.340 0.000 0.000 0.266 77 L C -2.178 174.617 176.870 -0.125 0.000 1.059 77 L CA -1.903 52.847 54.840 -0.150 0.000 0.801 77 L CB 0.716 42.709 42.059 -0.110 0.000 1.223 77 L HN 0.265 nan 8.230 nan 0.000 0.456 78 P HA 0.035 nan 4.420 nan 0.000 0.270 78 P C -1.015 176.285 177.300 -0.000 0.000 1.223 78 P CA -0.305 62.702 63.100 -0.155 0.000 0.785 78 P CB 0.351 31.791 31.700 -0.433 0.000 0.923 79 E N 0.494 120.698 120.200 0.008 0.000 2.384 79 E HA 0.268 4.618 4.350 0.000 0.000 0.266 79 E C 1.124 177.734 176.600 0.017 0.000 1.012 79 E CA 0.875 57.289 56.400 0.023 0.000 0.901 79 E CB -0.103 29.602 29.700 0.010 0.000 0.967 79 E HN 0.763 nan 8.360 nan 0.000 0.435 80 G N 3.082 111.886 108.800 0.007 0.000 2.349 80 G HA2 -0.263 3.697 3.960 0.000 0.000 0.213 80 G HA3 -0.263 3.697 3.960 0.000 0.000 0.213 80 G C -0.066 174.776 174.900 -0.097 0.000 1.044 80 G CA -0.560 44.489 45.100 -0.084 0.000 0.633 80 G HN 0.426 nan 8.290 nan 0.000 0.506 81 F N 3.242 123.123 119.950 -0.116 0.000 2.429 81 F HA 0.573 5.100 4.527 0.000 0.000 0.348 81 F C 0.982 176.746 175.800 -0.059 0.000 1.109 81 F CA 0.483 58.442 58.000 -0.068 0.000 1.232 81 F CB 0.931 39.900 39.000 -0.050 0.000 1.157 81 F HN 0.514 nan 8.300 nan 0.000 0.564 82 E N 1.428 121.681 120.200 0.087 0.000 2.445 82 E HA 0.435 4.785 4.350 0.000 0.000 0.279 82 E C -1.725 174.866 176.600 -0.016 0.000 1.018 82 E CA -1.386 55.033 56.400 0.032 0.000 0.816 82 E CB 1.596 31.301 29.700 0.009 0.000 1.356 82 E HN 0.342 nan 8.360 nan 0.000 0.462 83 L N 1.663 122.871 121.223 -0.024 0.000 2.559 83 L HA 0.228 4.568 4.340 0.000 0.000 0.274 83 L C -0.098 176.726 176.870 -0.076 0.000 1.205 83 L CA 0.553 55.349 54.840 -0.074 0.000 0.907 83 L CB 0.196 42.231 42.059 -0.040 0.000 1.153 83 L HN 0.700 nan 8.230 nan 0.000 0.490 84 A N 8.215 130.966 122.820 -0.116 0.000 2.520 84 A HA 0.384 4.704 4.320 0.000 0.000 0.245 84 A C -2.132 175.418 177.584 -0.056 0.000 1.072 84 A CA -0.898 51.087 52.037 -0.086 0.000 0.761 84 A CB -0.887 18.051 19.000 -0.104 0.000 1.004 84 A HN 0.688 nan 8.150 nan 0.000 0.499 85 P HA 0.120 nan 4.420 nan 0.000 0.272 85 P C -2.015 175.277 177.300 -0.014 0.000 1.223 85 P CA -1.314 61.775 63.100 -0.019 0.000 0.784 85 P CB 0.333 32.024 31.700 -0.014 0.000 0.923 86 P HA -0.233 nan 4.420 nan 0.000 0.216 86 P C 1.129 178.429 177.300 -0.001 0.000 1.153 86 P CA 1.762 64.862 63.100 0.001 0.000 0.858 86 P CB -0.227 31.477 31.700 0.007 0.000 0.789 87 D N -0.425 119.974 120.400 -0.001 0.000 2.263 87 D HA -0.168 4.472 4.640 0.000 0.000 0.208 87 D C 1.567 177.866 176.300 -0.001 0.000 0.971 87 D CA 0.818 54.818 54.000 -0.000 0.000 0.867 87 D CB -0.458 40.342 40.800 -0.001 0.000 0.929 87 D HN 0.139 nan 8.370 nan 0.000 0.492 88 R N 0.164 120.660 120.500 -0.005 0.000 2.317 88 R HA 0.297 4.637 4.340 0.000 0.000 0.208 88 R C 0.604 176.900 176.300 -0.006 0.000 0.914 88 R CA -0.188 55.909 56.100 -0.005 0.000 1.060 88 R CB 0.381 30.675 30.300 -0.010 0.000 1.015 88 R HN 0.320 nan 8.270 nan 0.000 0.498 89 I N 2.064 122.630 120.570 -0.007 0.000 2.342 89 I HA 0.008 4.178 4.170 0.000 0.000 0.291 89 I C 0.929 177.048 176.117 0.004 0.000 1.010 89 I CA -0.351 60.946 61.300 -0.006 0.000 1.308 89 I CB 1.354 39.348 38.000 -0.011 0.000 1.400 89 I HN -0.021 nan 8.210 nan 0.000 0.488 90 S N 8.591 124.295 115.700 0.007 0.000 2.573 90 S HA 0.194 4.664 4.470 0.000 0.000 0.277 90 S C -1.387 173.221 174.600 0.014 0.000 1.346 90 S CA -0.868 57.339 58.200 0.012 0.000 1.034 90 S CB 0.878 64.088 63.200 0.016 0.000 0.879 90 S HN 0.484 nan 8.310 nan 0.000 0.528 91 P HA -0.040 nan 4.420 nan 0.000 0.217 91 P C 0.795 178.106 177.300 0.018 0.000 1.151 91 P CA 1.182 64.291 63.100 0.015 0.000 0.828 91 P CB -0.104 31.604 31.700 0.013 0.000 0.788 92 E N -0.929 119.282 120.200 0.018 0.000 2.265 92 E HA -0.091 4.259 4.350 0.000 0.000 0.196 92 E C 2.088 178.703 176.600 0.025 0.000 0.996 92 E CA 0.934 57.346 56.400 0.021 0.000 0.832 92 E CB -0.758 28.955 29.700 0.021 0.000 0.756 92 E HN 0.295 nan 8.360 nan 0.000 0.491 93 M N -0.693 118.921 119.600 0.024 0.000 2.545 93 M HA 0.059 4.539 4.480 0.000 0.000 0.264 93 M C 1.791 178.109 176.300 0.031 0.000 1.155 93 M CA 0.760 56.075 55.300 0.026 0.000 1.162 93 M CB 0.367 32.977 32.600 0.018 0.000 1.330 93 M HN -0.135 nan 8.290 nan 0.000 0.479 94 K N 0.691 121.107 120.400 0.028 0.000 2.211 94 K HA -0.152 4.168 4.320 0.000 0.000 0.203 94 K C 1.718 178.342 176.600 0.041 0.000 1.050 94 K CA 1.640 57.947 56.287 0.033 0.000 0.945 94 K CB 0.085 32.600 32.500 0.025 0.000 0.732 94 K HN 0.559 nan 8.250 nan 0.000 0.451 95 E N -0.042 120.180 120.200 0.036 0.000 2.158 95 E HA -0.149 4.201 4.350 0.000 0.000 0.191 95 E C 1.550 178.181 176.600 0.051 0.000 0.982 95 E CA 0.620 57.043 56.400 0.039 0.000 0.823 95 E CB -0.064 29.653 29.700 0.027 0.000 0.766 95 E HN 0.136 nan 8.360 nan 0.000 0.468 96 K N 1.301 121.733 120.400 0.052 0.000 2.032 96 K HA -0.114 4.206 4.320 0.000 0.000 0.209 96 K C 2.331 178.989 176.600 0.098 0.000 1.048 96 K CA 1.736 58.063 56.287 0.066 0.000 0.927 96 K CB -0.384 32.151 32.500 0.060 0.000 0.712 96 K HN 0.378 nan 8.250 nan 0.000 0.441 97 I N -1.982 118.647 120.570 0.098 0.000 3.605 97 I HA 0.093 4.263 4.170 0.000 0.000 0.301 97 I C 1.048 177.243 176.117 0.130 0.000 1.267 97 I CA 0.363 61.743 61.300 0.133 0.000 1.236 97 I CB -0.775 37.321 38.000 0.159 0.000 1.010 97 I HN 0.193 nan 8.210 nan 0.000 0.491 98 G N 3.702 112.588 108.800 0.143 0.000 2.672 98 G HA2 -0.446 3.514 3.960 0.000 0.000 0.332 98 G HA3 -0.446 3.514 3.960 0.000 0.000 0.332 98 G C 0.406 175.358 174.900 0.087 0.000 1.213 98 G CA 0.925 46.123 45.100 0.162 0.000 0.980 98 G HN 0.882 nan 8.290 nan 0.000 0.548 99 N N -0.106 118.622 118.700 0.045 0.000 2.604 99 N HA 0.312 5.052 4.740 0.000 0.000 0.284 99 N C -0.182 175.247 175.510 -0.135 0.000 1.716 99 N CA -0.183 52.855 53.050 -0.019 0.000 0.859 99 N CB -0.580 37.911 38.487 0.007 0.000 1.403 99 N HN 0.651 nan 8.380 nan 0.000 0.501 100 L N 1.237 122.305 121.223 -0.258 0.000 2.452 100 L HA 0.352 4.692 4.340 0.000 0.000 0.267 100 L C 0.804 177.382 176.870 -0.486 0.000 1.188 100 L CA -0.341 54.172 54.840 -0.545 0.000 0.821 100 L CB 0.808 42.324 42.059 -0.907 0.000 1.102 100 L HN 0.368 nan 8.230 nan 0.000 0.470 101 S N 1.442 116.849 115.700 -0.488 0.000 2.474 101 S HA 0.591 5.061 4.470 0.000 0.000 0.321 101 S C -0.733 173.621 174.600 -0.409 0.000 1.080 101 S CA -0.766 57.256 58.200 -0.298 0.000 1.106 101 S CB 0.476 63.581 63.200 -0.158 0.000 0.984 101 S HN 0.272 nan 8.310 nan 0.000 0.464 102 F N 2.629 122.517 119.950 -0.103 0.000 2.396 102 F HA 0.460 4.987 4.527 0.000 0.000 0.343 102 F C 1.052 176.848 175.800 -0.007 0.000 1.104 102 F CA -0.444 57.518 58.000 -0.064 0.000 1.161 102 F CB 1.045 40.012 39.000 -0.056 0.000 1.146 102 F HN 0.473 nan 8.300 nan 0.000 0.522 103 Q N 1.517 121.409 119.800 0.155 0.000 2.297 103 Q HA 0.386 4.726 4.340 0.000 0.000 0.269 103 Q C -0.970 175.124 176.000 0.156 0.000 1.051 103 Q CA -1.223 54.647 55.803 0.112 0.000 0.869 103 Q CB 1.577 30.348 28.738 0.055 0.000 1.346 103 Q HN 0.501 nan 8.270 nan 0.000 0.457 104 N N 0.291 119.067 118.700 0.126 0.000 2.530 104 N HA 0.047 4.787 4.740 0.000 0.000 0.277 104 N C 0.345 175.956 175.510 0.170 0.000 1.168 104 N CA -0.084 53.054 53.050 0.146 0.000 0.979 104 N CB 0.417 38.970 38.487 0.111 0.000 1.141 104 N HN 0.542 nan 8.380 nan 0.000 0.459 105 Y N 1.704 122.049 120.300 0.075 0.000 2.207 105 Y HA -0.053 4.497 4.550 0.000 0.000 0.287 105 Y C 0.287 176.225 175.900 0.063 0.000 1.156 105 Y CA 1.648 59.792 58.100 0.072 0.000 1.182 105 Y CB 0.339 38.841 38.460 0.070 0.000 0.979 105 Y HN 0.401 nan 8.280 nan 0.000 0.521 106 R N -1.949 118.645 120.500 0.155 0.000 2.629 106 R HA 0.169 4.509 4.340 0.000 0.000 0.266 106 R C -2.295 174.054 176.300 0.082 0.000 1.051 106 R CA -1.657 54.483 56.100 0.066 0.000 0.895 106 R CB 1.645 32.005 30.300 0.101 0.000 1.246 106 R HN -0.199 nan 8.270 nan 0.000 0.459 107 P HA -0.197 nan 4.420 nan 0.000 0.218 107 P C 0.451 177.782 177.300 0.050 0.000 1.146 107 P CA 1.585 64.712 63.100 0.045 0.000 0.813 107 P CB 0.153 31.870 31.700 0.029 0.000 0.778 108 N N -1.605 117.129 118.700 0.057 0.000 2.416 108 N HA -0.059 4.681 4.740 0.000 0.000 0.177 108 N C 0.358 175.907 175.510 0.065 0.000 1.036 108 N CA 0.621 53.703 53.050 0.054 0.000 0.901 108 N CB -0.378 38.139 38.487 0.051 0.000 0.976 108 N HN -0.180 nan 8.380 nan 0.000 0.444 109 K N 1.280 121.736 120.400 0.093 0.000 2.231 109 K HA 0.160 4.480 4.320 0.000 0.000 0.255 109 K C -0.111 176.544 176.600 0.093 0.000 1.108 109 K CA -0.071 56.275 56.287 0.099 0.000 0.997 109 K CB 1.057 33.646 32.500 0.149 0.000 1.549 109 K HN 0.304 nan 8.250 nan 0.000 0.419 110 K N 0.964 121.403 120.400 0.066 0.000 2.432 110 K HA -0.047 4.273 4.320 0.000 0.000 0.196 110 K C 0.910 177.547 176.600 0.061 0.000 1.038 110 K CA 0.525 56.848 56.287 0.060 0.000 0.986 110 K CB 0.314 32.837 32.500 0.039 0.000 0.782 110 K HN 0.418 nan 8.250 nan 0.000 0.485 111 N N 0.694 119.429 118.700 0.057 0.000 2.251 111 N HA 0.040 4.780 4.740 0.000 0.000 0.217 111 N C -0.153 175.376 175.510 0.031 0.000 1.124 111 N CA 0.044 53.123 53.050 0.048 0.000 0.843 111 N CB 0.343 38.856 38.487 0.044 0.000 1.024 111 N HN 0.057 nan 8.380 nan 0.000 0.501 112 I N 1.088 121.691 120.570 0.055 0.000 2.478 112 I HA 0.359 4.529 4.170 0.000 0.000 0.287 112 I C -0.963 175.233 176.117 0.131 0.000 1.042 112 I CA -0.706 60.619 61.300 0.042 0.000 1.067 112 I CB 2.088 40.071 38.000 -0.029 0.000 1.233 112 I HN -0.178 nan 8.210 nan 0.000 0.431 113 L N 6.907 128.215 121.223 0.141 0.000 2.346 113 L HA 0.763 5.103 4.340 0.000 0.000 0.276 113 L C -0.475 176.594 176.870 0.332 0.000 1.006 113 L CA -1.028 53.969 54.840 0.261 0.000 0.817 113 L CB 2.140 44.400 42.059 0.334 0.000 1.272 113 L HN 0.375 nan 8.230 nan 0.000 0.421 114 V N 1.116 121.232 119.914 0.338 0.000 2.914 114 V HA 0.736 4.856 4.120 0.000 0.000 0.314 114 V C -0.784 175.443 176.094 0.222 0.000 1.084 114 V CA -0.663 61.812 62.300 0.292 0.000 0.963 114 V CB 2.331 34.289 31.823 0.224 0.000 1.025 114 V HN 0.741 nan 8.190 nan 0.000 0.432 115 I N 1.748 122.405 120.570 0.145 0.000 2.841 115 I HA 0.825 4.995 4.170 0.000 0.000 0.298 115 I C -0.066 176.015 176.117 -0.060 0.000 1.304 115 I CA 0.534 61.788 61.300 -0.076 0.000 1.019 115 I CB 1.945 39.765 38.000 -0.300 0.000 1.282 115 I HN 1.562 nan 8.210 nan 0.000 0.432 116 G N 5.846 114.568 108.800 -0.130 0.000 2.515 116 G HA2 -0.013 3.947 3.960 0.000 0.000 0.686 116 G HA3 -0.013 3.947 3.960 0.000 0.000 0.686 116 G C -3.161 171.708 174.900 -0.052 0.000 1.274 116 G CA -0.840 44.214 45.100 -0.076 0.000 0.874 116 G HN 0.518 nan 8.290 nan 0.000 0.631 117 P HA 0.475 nan 4.420 nan 0.000 0.271 117 P C 0.091 177.379 177.300 -0.020 0.000 1.220 117 P CA 0.127 63.243 63.100 0.027 0.000 0.768 117 P CB 1.202 32.978 31.700 0.127 0.000 0.848 118 V N 0.866 120.777 119.914 -0.005 0.000 2.823 118 V HA 0.584 4.704 4.120 0.000 0.000 0.312 118 V C -2.673 173.511 176.094 0.150 0.000 1.072 118 V CA -3.211 59.099 62.300 0.017 0.000 0.937 118 V CB 1.835 33.551 31.823 -0.178 0.000 1.013 118 V HN 0.344 nan 8.190 nan 0.000 0.430 119 P HA 0.105 nan 4.420 nan 0.000 0.263 119 P C 1.027 178.453 177.300 0.210 0.000 1.195 119 P CA 0.658 63.866 63.100 0.180 0.000 0.762 119 P CB 1.163 32.944 31.700 0.135 0.000 0.799 120 G N 3.515 112.435 108.800 0.201 0.000 2.422 120 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 120 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 120 G C 1.401 176.411 174.900 0.183 0.000 1.146 120 G CA 0.387 45.659 45.100 0.288 0.000 0.769 120 G HN 0.434 nan 8.290 nan 0.000 0.547 121 Q N 0.364 120.222 119.800 0.098 0.000 2.135 121 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 121 Q C 2.551 178.498 176.000 -0.089 0.000 0.981 121 Q CA 1.239 57.035 55.803 -0.012 0.000 0.856 121 Q CB -0.149 28.580 28.738 -0.015 0.000 0.902 121 Q HN 0.492 nan 8.270 nan 0.000 0.425 122 K N -0.773 119.535 120.400 -0.153 0.000 2.128 122 K HA -0.026 4.294 4.320 0.000 0.000 0.202 122 K C 0.718 177.011 176.600 -0.512 0.000 1.050 122 K CA 0.701 56.728 56.287 -0.433 0.000 0.966 122 K CB 0.190 32.253 32.500 -0.728 0.000 0.759 122 K HN 0.209 nan 8.250 nan 0.000 0.454 123 Y N 1.247 121.566 120.300 0.032 0.000 2.722 123 Y HA 0.208 4.758 4.550 0.000 0.000 0.314 123 Y C 1.234 177.172 175.900 0.064 0.000 1.008 123 Y CA -0.445 57.674 58.100 0.031 0.000 1.294 123 Y CB 0.526 38.988 38.460 0.003 0.000 1.231 123 Y HN -0.043 nan 8.280 nan 0.000 0.558 124 S N -0.105 115.684 115.700 0.148 0.000 2.423 124 S HA -0.140 4.330 4.470 0.000 0.000 0.231 124 S C 0.665 175.348 174.600 0.139 0.000 1.014 124 S CA 0.873 59.165 58.200 0.153 0.000 0.965 124 S CB -0.290 62.953 63.200 0.072 0.000 0.785 124 S HN 0.700 nan 8.310 nan 0.000 0.495 125 E N 0.326 120.604 120.200 0.129 0.000 2.210 125 E HA 0.656 5.006 4.350 0.000 0.000 0.266 125 E C -1.185 175.523 176.600 0.179 0.000 0.883 125 E CA -0.734 55.748 56.400 0.137 0.000 0.761 125 E CB 1.265 31.023 29.700 0.097 0.000 1.156 125 E HN 0.139 nan 8.360 nan 0.000 0.412 126 I N 2.259 122.948 120.570 0.197 0.000 2.569 126 I HA 0.302 4.472 4.170 0.000 0.000 0.296 126 I C -0.590 175.653 176.117 0.210 0.000 1.028 126 I CA -0.988 60.422 61.300 0.184 0.000 1.082 126 I CB 2.533 40.615 38.000 0.137 0.000 1.264 126 I HN 0.577 nan 8.210 nan 0.000 0.429 127 T N 5.503 120.150 114.554 0.156 0.000 2.772 127 T HA 0.489 4.839 4.350 0.000 0.000 0.288 127 T C -0.582 174.144 174.700 0.043 0.000 0.994 127 T CA -0.296 61.892 62.100 0.145 0.000 0.951 127 T CB 0.257 69.185 68.868 0.100 0.000 0.933 127 T HN 0.082 nan 8.240 nan 0.000 0.447 128 F N 4.934 124.823 119.950 -0.102 0.000 2.410 128 F HA 0.406 4.933 4.527 0.000 0.000 0.349 128 F C -2.076 173.475 175.800 -0.416 0.000 1.117 128 F CA -2.817 54.930 58.000 -0.422 0.000 1.104 128 F CB 1.158 39.975 39.000 -0.306 0.000 1.122 128 F HN 0.288 nan 8.300 nan 0.000 0.483 129 P HA 0.238 nan 4.420 nan 0.000 0.288 129 P C -0.761 176.331 177.300 -0.346 0.000 1.363 129 P CA -0.083 62.840 63.100 -0.295 0.000 0.837 129 P CB 0.544 32.106 31.700 -0.230 0.000 0.981 130 I N 4.068 124.324 120.570 -0.524 0.000 2.460 130 I HA 0.360 4.530 4.170 0.000 0.000 0.298 130 I C 0.160 176.060 176.117 -0.361 0.000 0.989 130 I CA -1.152 59.832 61.300 -0.527 0.000 1.173 130 I CB 1.613 39.067 38.000 -0.910 0.000 1.338 130 I HN 0.206 nan 8.210 nan 0.000 0.456 131 L N 5.099 126.248 121.223 -0.123 0.000 2.272 131 L HA 0.665 5.005 4.340 0.000 0.000 0.289 131 L C 0.295 177.172 176.870 0.012 0.000 1.032 131 L CA -0.168 54.655 54.840 -0.029 0.000 0.810 131 L CB 1.131 43.159 42.059 -0.051 0.000 1.205 131 L HN 0.732 nan 8.230 nan 0.000 0.422 132 A N 7.975 130.848 122.820 0.088 0.000 2.440 132 A HA 0.582 4.902 4.320 0.000 0.000 0.251 132 A C -2.316 175.041 177.584 -0.378 0.000 1.089 132 A CA -1.040 50.880 52.037 -0.195 0.000 0.779 132 A CB -0.595 18.411 19.000 0.009 0.000 1.022 132 A HN 0.650 nan 8.150 nan 0.000 0.492 133 P HA 0.125 nan 4.420 nan 0.000 0.275 133 P C -0.941 176.186 177.300 -0.289 0.000 1.270 133 P CA -0.176 62.666 63.100 -0.430 0.000 0.791 133 P CB 0.694 32.086 31.700 -0.514 0.000 1.089 134 D N -0.594 119.673 120.400 -0.221 0.000 2.620 134 D HA 0.238 4.878 4.640 0.000 0.000 0.252 134 D C -2.041 174.145 176.300 -0.191 0.000 1.207 134 D CA -2.167 51.740 54.000 -0.156 0.000 0.884 134 D CB 1.851 42.604 40.800 -0.080 0.000 1.262 134 D HN -0.063 nan 8.370 nan 0.000 0.552 135 P HA -0.109 nan 4.420 nan 0.000 0.215 135 P C 1.108 178.336 177.300 -0.120 0.000 1.153 135 P CA 1.259 64.182 63.100 -0.296 0.000 0.853 135 P CB 0.273 31.622 31.700 -0.586 0.000 0.788 136 A N -1.420 121.377 122.820 -0.039 0.000 2.125 136 A HA -0.098 4.222 4.320 0.000 0.000 0.219 136 A C 1.596 179.170 177.584 -0.015 0.000 1.156 136 A CA 1.822 53.864 52.037 0.008 0.000 0.671 136 A CB -1.294 17.732 19.000 0.044 0.000 0.794 136 A HN 0.194 nan 8.150 nan 0.000 0.459 137 T N -0.383 114.145 114.554 -0.044 0.000 3.228 137 T HA 0.226 4.576 4.350 0.000 0.000 0.278 137 T C -0.129 174.532 174.700 -0.065 0.000 1.014 137 T CA -0.246 61.827 62.100 -0.044 0.000 0.904 137 T CB -0.184 68.659 68.868 -0.042 0.000 1.110 137 T HN 0.371 nan 8.240 nan 0.000 0.541 138 N N 1.092 119.741 118.700 -0.085 0.000 2.752 138 N HA 0.158 4.898 4.740 0.000 0.000 0.268 138 N C 0.033 175.478 175.510 -0.108 0.000 1.190 138 N CA -0.363 52.628 53.050 -0.099 0.000 0.897 138 N CB 1.405 39.809 38.487 -0.138 0.000 1.515 138 N HN -0.084 nan 8.380 nan 0.000 0.567 139 K N 1.047 121.411 120.400 -0.060 0.000 2.439 139 K HA -0.002 4.318 4.320 0.000 0.000 0.197 139 K C -0.174 176.414 176.600 -0.019 0.000 1.041 139 K CA 0.858 57.132 56.287 -0.022 0.000 0.970 139 K CB 0.392 32.903 32.500 0.018 0.000 0.773 139 K HN 0.397 nan 8.250 nan 0.000 0.479 140 D N -0.374 119.963 120.400 -0.104 0.000 2.369 140 D HA 0.026 4.666 4.640 0.000 0.000 0.211 140 D C -0.607 175.404 176.300 -0.481 0.000 1.077 140 D CA 0.167 54.084 54.000 -0.138 0.000 0.842 140 D CB 0.718 41.498 40.800 -0.034 0.000 0.947 140 D HN -0.194 nan 8.370 nan 0.000 0.509 141 V N 1.749 121.347 119.914 -0.526 0.000 2.427 141 V HA 0.295 4.416 4.120 0.000 0.000 0.286 141 V C -0.072 175.552 176.094 -0.782 0.000 1.034 141 V CA -0.524 61.463 62.300 -0.521 0.000 0.893 141 V CB 1.377 32.993 31.823 -0.345 0.000 0.982 141 V HN 0.208 nan 8.190 nan 0.000 0.452 142 H N 2.955 122.041 119.070 0.026 0.000 2.864 142 H HA 0.493 5.049 4.556 0.000 0.000 0.354 142 H C -1.092 174.161 175.328 -0.124 0.000 1.208 142 H CA -1.059 54.931 56.048 -0.097 0.000 1.191 142 H CB 1.372 31.145 29.762 0.019 0.000 1.889 142 H HN 0.427 nan 8.280 nan 0.000 0.574 143 F N 1.571 121.649 119.950 0.215 0.000 2.434 143 F HA 0.351 4.878 4.527 0.000 0.000 0.358 143 F C 0.299 176.137 175.800 0.063 0.000 1.136 143 F CA 0.045 58.124 58.000 0.132 0.000 1.157 143 F CB -0.046 39.000 39.000 0.077 0.000 1.167 143 F HN 0.060 nan 8.300 nan 0.000 0.539 144 L N 1.844 123.108 121.223 0.070 0.000 2.801 144 L HA 0.445 4.785 4.340 0.000 0.000 0.264 144 L C -0.867 175.805 176.870 -0.330 0.000 1.086 144 L CA -1.373 53.347 54.840 -0.200 0.000 0.920 144 L CB 2.215 44.011 42.059 -0.439 0.000 1.529 144 L HN 0.215 nan 8.230 nan 0.000 0.399 145 K N 0.411 120.610 120.400 -0.335 0.000 2.201 145 K HA 0.538 4.858 4.320 0.000 0.000 0.278 145 K C -1.761 174.583 176.600 -0.427 0.000 1.027 145 K CA -0.299 55.835 56.287 -0.256 0.000 0.909 145 K CB 0.924 33.341 32.500 -0.138 0.000 1.062 145 K HN 0.198 nan 8.250 nan 0.000 0.465 146 Y N 3.199 123.471 120.300 -0.047 0.000 2.393 146 Y HA 0.300 4.850 4.550 0.000 0.000 0.341 146 Y C -2.099 173.697 175.900 -0.173 0.000 0.988 146 Y CA -2.710 55.334 58.100 -0.094 0.000 1.078 146 Y CB 1.416 39.794 38.460 -0.136 0.000 1.203 146 Y HN 0.504 nan 8.280 nan 0.000 0.453 147 P HA 0.362 nan 4.420 nan 0.000 0.278 147 P C -0.770 176.288 177.300 -0.403 0.000 1.238 147 P CA 0.021 62.968 63.100 -0.255 0.000 0.794 147 P CB 1.735 33.313 31.700 -0.203 0.000 0.955 148 I N 2.768 122.987 120.570 -0.584 0.000 2.499 148 I HA 0.328 4.498 4.170 0.000 0.000 0.288 148 I C -0.734 175.003 176.117 -0.634 0.000 1.048 148 I CA -0.882 60.136 61.300 -0.469 0.000 1.062 148 I CB 1.749 39.578 38.000 -0.286 0.000 1.238 148 I HN 0.289 nan 8.210 nan 0.000 0.426 149 Y N 5.053 125.291 120.300 -0.103 0.000 2.409 149 Y HA 0.671 5.221 4.550 0.000 0.000 0.343 149 Y C -0.217 175.618 175.900 -0.108 0.000 0.973 149 Y CA -0.961 57.085 58.100 -0.089 0.000 1.064 149 Y CB 2.145 40.562 38.460 -0.071 0.000 1.207 149 Y HN 0.228 nan 8.280 nan 0.000 0.452 150 V N 1.928 121.864 119.914 0.038 0.000 2.876 150 V HA 0.953 5.073 4.120 0.000 0.000 0.312 150 V C -0.563 175.528 176.094 -0.004 0.000 1.085 150 V CA -0.483 61.803 62.300 -0.025 0.000 0.945 150 V CB 2.038 33.812 31.823 -0.082 0.000 1.017 150 V HN 0.887 nan 8.190 nan 0.000 0.428 151 G N 2.923 111.749 108.800 0.045 0.000 2.513 151 G HA2 0.720 4.680 3.960 0.000 0.000 0.317 151 G HA3 0.720 4.680 3.960 0.000 0.000 0.317 151 G C -0.511 174.452 174.900 0.105 0.000 1.277 151 G CA -0.280 44.864 45.100 0.073 0.000 0.955 151 G HN 1.308 nan 8.290 nan 0.000 0.484 152 G N 0.591 109.340 108.800 -0.086 0.000 2.687 152 G HA2 0.544 4.504 3.960 0.000 0.000 0.301 152 G HA3 0.544 4.504 3.960 0.000 0.000 0.301 152 G C -1.248 173.711 174.900 0.098 0.000 1.416 152 G CA -0.654 44.474 45.100 0.047 0.000 1.005 152 G HN 0.653 nan 8.290 nan 0.000 0.509 153 N N 0.802 119.584 118.700 0.137 0.000 2.238 153 N HA 0.520 5.260 4.740 0.000 0.000 0.302 153 N C -0.851 174.641 175.510 -0.032 0.000 1.072 153 N CA -0.707 52.380 53.050 0.062 0.000 0.792 153 N CB 2.364 40.769 38.487 -0.136 0.000 1.425 153 N HN 0.616 nan 8.380 nan 0.000 0.478 154 R N 2.232 122.688 120.500 -0.073 0.000 2.575 154 R HA 0.710 5.050 4.340 0.000 0.000 0.293 154 R C -0.235 175.969 176.300 -0.160 0.000 0.983 154 R CA -0.410 55.591 56.100 -0.165 0.000 0.887 154 R CB 0.364 30.465 30.300 -0.332 0.000 1.184 154 R HN 0.673 nan 8.270 nan 0.000 0.445 155 G N 2.559 111.281 108.800 -0.130 0.000 2.629 155 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 155 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 155 G C -1.234 173.674 174.900 0.014 0.000 1.232 155 G CA -1.033 44.025 45.100 -0.069 0.000 0.803 155 G HN 0.675 nan 8.290 nan 0.000 0.638 156 R N 0.270 120.767 120.500 -0.005 0.000 2.438 156 R HA 0.485 4.825 4.340 0.000 0.000 0.287 156 R C 1.252 177.500 176.300 -0.086 0.000 1.077 156 R CA 0.249 56.323 56.100 -0.043 0.000 1.034 156 R CB 0.829 31.094 30.300 -0.059 0.000 0.993 156 R HN 0.920 nan 8.270 nan 0.000 0.459 157 G N 1.089 109.714 108.800 -0.291 0.000 2.651 157 G HA2 0.024 3.984 3.960 0.000 0.000 0.260 157 G HA3 0.024 3.984 3.960 0.000 0.000 0.260 157 G C 0.161 174.809 174.900 -0.420 0.000 1.216 157 G CA -0.336 44.400 45.100 -0.607 0.000 0.913 157 G HN 0.493 nan 8.290 nan 0.000 0.535 158 Q N -1.095 118.478 119.800 -0.380 0.000 2.349 158 Q HA 0.297 4.637 4.340 0.000 0.000 0.209 158 Q C 0.575 176.395 176.000 -0.301 0.000 0.920 158 Q CA 0.690 56.332 55.803 -0.268 0.000 0.901 158 Q CB 0.378 29.010 28.738 -0.177 0.000 1.021 158 Q HN 0.531 nan 8.270 nan 0.000 0.519 159 I N 0.078 120.452 120.570 -0.326 0.000 2.569 159 I HA 0.302 4.473 4.170 0.000 0.000 0.296 159 I C -0.912 175.022 176.117 -0.305 0.000 1.028 159 I CA -1.227 59.930 61.300 -0.238 0.000 1.082 159 I CB 1.515 39.434 38.000 -0.135 0.000 1.264 159 I HN -0.076 nan 8.210 nan 0.000 0.429 160 Y N 5.179 125.409 120.300 -0.116 0.000 2.374 160 Y HA 0.294 4.844 4.550 0.000 0.000 0.322 160 Y C -1.304 174.445 175.900 -0.252 0.000 1.275 160 Y CA -1.625 56.359 58.100 -0.193 0.000 1.307 160 Y CB 0.214 38.578 38.460 -0.161 0.000 1.282 160 Y HN 0.405 nan 8.280 nan 0.000 0.509 161 P HA -0.175 nan 4.420 nan 0.000 0.220 161 P C 0.028 177.256 177.300 -0.121 0.000 1.144 161 P CA 1.817 64.784 63.100 -0.222 0.000 0.800 161 P CB 0.031 31.500 31.700 -0.384 0.000 0.772 162 D N -2.552 117.798 120.400 -0.084 0.000 2.339 162 D HA 0.217 4.857 4.640 0.000 0.000 0.217 162 D C 1.442 177.724 176.300 -0.029 0.000 1.050 162 D CA 0.527 54.492 54.000 -0.059 0.000 0.856 162 D CB -0.491 40.272 40.800 -0.062 0.000 0.922 162 D HN 0.212 nan 8.370 nan 0.000 0.518 163 G N -0.478 108.315 108.800 -0.012 0.000 2.213 163 G HA2 -0.275 3.685 3.960 0.000 0.000 0.226 163 G HA3 -0.275 3.685 3.960 0.000 0.000 0.226 163 G C 0.443 175.350 174.900 0.011 0.000 0.992 163 G CA 0.028 45.123 45.100 -0.009 0.000 0.632 163 G HN 0.362 nan 8.290 nan 0.000 0.511 164 S N 1.532 117.263 115.700 0.051 0.000 2.560 164 S HA 0.380 4.850 4.470 0.000 0.000 0.284 164 S C 0.747 175.425 174.600 0.130 0.000 1.327 164 S CA 0.127 58.385 58.200 0.097 0.000 1.055 164 S CB 0.885 64.162 63.200 0.127 0.000 0.868 164 S HN 0.470 nan 8.310 nan 0.000 0.506 165 K N 1.654 122.096 120.400 0.070 0.000 2.168 165 K HA 0.270 4.590 4.320 0.000 0.000 0.258 165 K C 0.671 177.361 176.600 0.151 0.000 1.010 165 K CA -0.369 55.921 56.287 0.004 0.000 0.929 165 K CB 0.650 33.064 32.500 -0.143 0.000 0.998 165 K HN 0.737 nan 8.250 nan 0.000 0.479 166 S N 0.261 115.988 115.700 0.044 0.000 2.745 166 S HA 0.115 4.585 4.470 0.000 0.000 0.292 166 S C 0.637 175.374 174.600 0.228 0.000 1.127 166 S CA -0.793 57.506 58.200 0.165 0.000 1.007 166 S CB 0.717 63.828 63.200 -0.149 0.000 1.165 166 S HN 0.752 nan 8.310 nan 0.000 0.544 167 N N 0.062 118.897 118.700 0.226 0.000 2.413 167 N HA -0.045 4.695 4.740 0.000 0.000 0.207 167 N C -0.208 175.405 175.510 0.172 0.000 1.206 167 N CA -0.060 53.134 53.050 0.239 0.000 0.832 167 N CB -0.895 37.665 38.487 0.121 0.000 1.037 167 N HN 0.739 nan 8.380 nan 0.000 0.467 168 N N -0.345 118.416 118.700 0.102 0.000 2.699 168 N HA 0.069 4.809 4.740 0.000 0.000 0.317 168 N C -1.256 174.269 175.510 0.025 0.000 1.661 168 N CA 0.004 53.083 53.050 0.050 0.000 0.979 168 N CB 0.519 39.005 38.487 -0.003 0.000 1.329 168 N HN 0.137 nan 8.380 nan 0.000 0.497 169 T N -0.984 113.613 114.554 0.072 0.000 2.769 169 T HA 0.249 4.599 4.350 0.000 0.000 0.306 169 T C -0.957 173.777 174.700 0.057 0.000 1.400 169 T CA -0.285 61.815 62.100 0.001 0.000 1.007 169 T CB 1.342 70.146 68.868 -0.108 0.000 1.392 169 T HN -0.185 nan 8.240 nan 0.000 0.500 170 V N 2.734 122.641 119.914 -0.011 0.000 2.715 170 V HA 0.290 4.410 4.120 0.000 0.000 0.299 170 V C -0.724 175.338 176.094 -0.054 0.000 1.054 170 V CA 0.096 62.416 62.300 0.032 0.000 1.077 170 V CB 0.157 31.976 31.823 -0.005 0.000 0.972 170 V HN 0.749 nan 8.190 nan 0.000 0.484 171 Y N 3.413 123.714 120.300 0.001 0.000 2.331 171 Y HA 0.449 4.999 4.550 0.000 0.000 0.338 171 Y C 0.469 176.366 175.900 -0.004 0.000 0.992 171 Y CA -0.672 57.430 58.100 0.003 0.000 1.121 171 Y CB 1.200 39.667 38.460 0.012 0.000 1.184 171 Y HN 0.587 nan 8.280 nan 0.000 0.469 172 N N 1.588 120.318 118.700 0.049 0.000 2.417 172 N HA 0.558 5.298 4.740 0.000 0.000 0.300 172 N C -0.706 174.829 175.510 0.042 0.000 1.102 172 N CA -0.774 52.293 53.050 0.027 0.000 0.886 172 N CB 1.669 40.148 38.487 -0.015 0.000 1.203 172 N HN 0.680 nan 8.380 nan 0.000 0.496 173 A N 0.253 123.091 122.820 0.030 0.000 2.488 173 A HA 0.191 4.511 4.320 0.000 0.000 0.249 173 A C 1.281 178.877 177.584 0.021 0.000 1.083 173 A CA -0.008 52.045 52.037 0.027 0.000 0.768 173 A CB -0.283 18.726 19.000 0.015 0.000 1.017 173 A HN 0.755 nan 8.150 nan 0.000 0.496 174 T N -0.548 114.021 114.554 0.025 0.000 3.113 174 T HA 0.463 4.813 4.350 0.000 0.000 0.256 174 T C 0.502 175.209 174.700 0.012 0.000 1.131 174 T CA 0.739 62.849 62.100 0.018 0.000 1.074 174 T CB -0.272 68.610 68.868 0.023 0.000 0.944 174 T HN 1.576 nan 8.240 nan 0.000 0.516 175 A N -0.136 122.691 122.820 0.011 0.000 2.572 175 A HA 0.804 5.124 4.320 0.000 0.000 0.295 175 A C 0.201 177.789 177.584 0.006 0.000 1.072 175 A CA -0.553 51.489 52.037 0.008 0.000 0.691 175 A CB 1.086 20.091 19.000 0.008 0.000 1.291 175 A HN 0.431 nan 8.150 nan 0.000 0.404 176 G N -0.801 108.002 108.800 0.004 0.000 2.580 176 G HA2 0.732 4.693 3.960 0.000 0.000 0.278 176 G HA3 0.732 4.693 3.960 0.000 0.000 0.278 176 G C 0.441 175.342 174.900 0.002 0.000 1.212 176 G CA 0.254 45.355 45.100 0.002 0.000 0.939 176 G HN 2.227 nan 8.290 nan 0.000 0.513 177 G N -1.299 107.502 108.800 0.001 0.000 2.302 177 G HA2 0.296 4.256 3.960 0.000 0.000 0.264 177 G HA3 0.296 4.256 3.960 0.000 0.000 0.264 177 G C -1.453 173.447 174.900 0.000 0.000 1.335 177 G CA -0.243 44.858 45.100 0.001 0.000 0.982 177 G HN 1.148 nan 8.290 nan 0.000 0.473 178 I N 0.419 120.989 120.570 0.000 0.000 2.509 178 I HA 0.633 4.803 4.170 0.000 0.000 0.293 178 I C -0.232 175.884 176.117 -0.001 0.000 1.020 178 I CA -1.449 59.850 61.300 -0.001 0.000 1.088 178 I CB 1.486 39.485 38.000 -0.000 0.000 1.267 178 I HN 0.504 nan 8.210 nan 0.000 0.430 179 I N 6.857 127.425 120.570 -0.004 0.000 2.436 179 I HA 0.038 4.208 4.170 0.000 0.000 0.289 179 I C 1.298 177.415 176.117 -0.001 0.000 1.083 179 I CA 0.226 61.524 61.300 -0.004 0.000 1.372 179 I CB 1.212 39.206 38.000 -0.011 0.000 1.408 179 I HN 0.718 nan 8.210 nan 0.000 0.516 180 S N 5.017 120.719 115.700 0.002 0.000 2.503 180 S HA 0.123 4.593 4.470 0.000 0.000 0.217 180 S C 0.494 175.098 174.600 0.006 0.000 0.999 180 S CA -0.019 58.183 58.200 0.004 0.000 0.914 180 S CB 0.276 63.479 63.200 0.005 0.000 0.782 180 S HN 0.700 nan 8.310 nan 0.000 0.520 181 K N 0.144 120.549 120.400 0.008 0.000 2.562 181 K HA 0.530 4.850 4.320 0.000 0.000 0.267 181 K C -2.273 174.338 176.600 0.019 0.000 0.938 181 K CA -0.684 55.612 56.287 0.014 0.000 0.840 181 K CB 1.552 34.062 32.500 0.016 0.000 1.390 181 K HN 0.208 nan 8.250 nan 0.000 0.428 182 I N 4.634 125.222 120.570 0.030 0.000 2.493 182 I HA 0.196 4.366 4.170 0.000 0.000 0.279 182 I C -0.935 175.238 176.117 0.092 0.000 1.045 182 I CA -0.933 60.398 61.300 0.052 0.000 1.106 182 I CB 1.580 39.595 38.000 0.025 0.000 1.216 182 I HN 0.410 nan 8.210 nan 0.000 0.459 183 L N 7.517 128.798 121.223 0.097 0.000 2.268 183 L HA 0.400 4.740 4.340 0.000 0.000 0.289 183 L C 0.227 177.161 176.870 0.107 0.000 1.064 183 L CA 0.068 54.956 54.840 0.080 0.000 0.824 183 L CB 0.188 42.274 42.059 0.045 0.000 1.202 183 L HN 0.435 nan 8.230 nan 0.000 0.433 184 R N 4.982 125.534 120.500 0.086 0.000 2.316 184 R HA 0.240 4.580 4.340 0.000 0.000 0.314 184 R C -0.193 176.037 176.300 -0.117 0.000 1.069 184 R CA -0.291 55.785 56.100 -0.040 0.000 0.959 184 R CB 0.551 30.849 30.300 -0.003 0.000 0.987 184 R HN 0.552 nan 8.270 nan 0.000 0.446 185 K N 2.133 122.413 120.400 -0.201 0.000 2.154 185 K HA -0.030 4.290 4.320 0.000 0.000 0.264 185 K C 1.088 177.610 176.600 -0.130 0.000 1.008 185 K CA -0.347 55.859 56.287 -0.135 0.000 0.937 185 K CB 1.050 33.474 32.500 -0.126 0.000 1.002 185 K HN 0.604 nan 8.250 nan 0.000 0.469 186 E N 1.888 122.039 120.200 -0.081 0.000 2.035 186 E HA -0.254 4.096 4.350 0.000 0.000 0.204 186 E C 0.714 177.271 176.600 -0.071 0.000 1.025 186 E CA 1.864 58.226 56.400 -0.063 0.000 0.835 186 E CB 0.175 29.849 29.700 -0.043 0.000 0.764 186 E HN 0.230 nan 8.360 nan 0.000 0.457 187 K N -0.112 120.246 120.400 -0.070 0.000 2.469 187 K HA 0.194 4.514 4.320 0.000 0.000 0.201 187 K C -0.613 175.935 176.600 -0.086 0.000 1.028 187 K CA 0.619 56.867 56.287 -0.064 0.000 1.170 187 K CB 0.620 33.092 32.500 -0.047 0.000 0.874 187 K HN 0.390 nan 8.250 nan 0.000 0.507 188 G N -1.463 107.256 108.800 -0.134 0.000 2.617 188 G HA2 0.362 4.322 3.960 0.000 0.000 0.686 188 G HA3 0.362 4.322 3.960 0.000 0.000 0.686 188 G C -0.072 174.690 174.900 -0.230 0.000 1.214 188 G CA -0.411 44.577 45.100 -0.186 0.000 0.796 188 G HN 0.667 nan 8.290 nan 0.000 0.654 189 G N -0.729 107.857 108.800 -0.356 0.000 2.661 189 G HA2 0.483 4.443 3.960 0.000 0.000 0.685 189 G HA3 0.483 4.443 3.960 0.000 0.000 0.685 189 G C -0.799 173.840 174.900 -0.434 0.000 1.298 189 G CA 0.192 45.125 45.100 -0.277 0.000 0.855 189 G HN 1.960 nan 8.290 nan 0.000 0.560 190 Y N -0.571 119.693 120.300 -0.060 0.000 2.615 190 Y HA 0.726 5.276 4.550 0.000 0.000 0.341 190 Y C 0.141 176.018 175.900 -0.040 0.000 1.089 190 Y CA -0.824 57.250 58.100 -0.043 0.000 1.049 190 Y CB 2.452 40.888 38.460 -0.040 0.000 1.296 190 Y HN 0.679 nan 8.280 nan 0.000 0.470 191 E N 1.817 122.113 120.200 0.160 0.000 2.255 191 E HA 0.532 4.882 4.350 0.000 0.000 0.256 191 E C -1.590 175.055 176.600 0.075 0.000 0.887 191 E CA -0.268 56.181 56.400 0.081 0.000 0.782 191 E CB 1.209 30.938 29.700 0.050 0.000 1.214 191 E HN 0.459 nan 8.360 nan 0.000 0.417 192 I N 3.209 123.808 120.570 0.049 0.000 2.355 192 I HA 0.239 4.409 4.170 0.000 0.000 0.288 192 I C -0.221 175.908 176.117 0.021 0.000 0.999 192 I CA -0.477 60.838 61.300 0.025 0.000 1.163 192 I CB 1.915 39.916 38.000 0.002 0.000 1.316 192 I HN 0.361 nan 8.210 nan 0.000 0.454 193 T N 7.435 121.999 114.554 0.017 0.000 2.743 193 T HA 0.528 4.878 4.350 0.000 0.000 0.293 193 T C -0.018 174.688 174.700 0.009 0.000 0.945 193 T CA -0.148 61.960 62.100 0.014 0.000 1.030 193 T CB 0.574 69.450 68.868 0.014 0.000 0.912 193 T HN 0.272 nan 8.240 nan 0.000 0.483 194 I N 3.279 123.855 120.570 0.009 0.000 2.378 194 I HA 0.369 4.539 4.170 0.000 0.000 0.291 194 I C -0.345 175.776 176.117 0.006 0.000 0.992 194 I CA -1.008 60.296 61.300 0.007 0.000 1.154 194 I CB 1.851 39.855 38.000 0.008 0.000 1.315 194 I HN 0.252 nan 8.210 nan 0.000 0.448 195 V N 5.073 124.989 119.914 0.005 0.000 2.333 195 V HA 0.138 4.258 4.120 0.000 0.000 0.274 195 V C -0.090 176.006 176.094 0.004 0.000 1.028 195 V CA -0.463 61.840 62.300 0.004 0.000 0.851 195 V CB 1.307 33.132 31.823 0.004 0.000 1.000 195 V HN 0.618 nan 8.190 nan 0.000 0.456 196 D N 4.606 125.008 120.400 0.004 0.000 2.422 196 D HA 0.322 4.962 4.640 0.000 0.000 0.227 196 D C 0.998 177.300 176.300 0.003 0.000 1.190 196 D CA 0.164 54.166 54.000 0.003 0.000 0.905 196 D CB 1.667 42.469 40.800 0.004 0.000 1.034 196 D HN 0.558 nan 8.370 nan 0.000 0.507 197 A N 2.875 125.696 122.820 0.002 0.000 1.969 197 A HA -0.120 4.200 4.320 0.000 0.000 0.218 197 A C 2.229 179.814 177.584 0.002 0.000 1.169 197 A CA 1.082 53.120 52.037 0.002 0.000 0.635 197 A CB -0.088 18.913 19.000 0.001 0.000 0.810 197 A HN 0.529 nan 8.150 nan 0.000 0.445 198 S N 0.366 116.067 115.700 0.002 0.000 2.383 198 S HA -0.089 4.381 4.470 0.000 0.000 0.227 198 S C 1.475 176.076 174.600 0.001 0.000 1.026 198 S CA 1.184 59.385 58.200 0.001 0.000 0.981 198 S CB -0.280 62.921 63.200 0.001 0.000 0.818 198 S HN 0.699 nan 8.310 nan 0.000 0.472 199 N N 0.621 119.322 118.700 0.002 0.000 2.205 199 N HA 0.099 4.839 4.740 0.000 0.000 0.201 199 N C -0.827 174.685 175.510 0.002 0.000 1.128 199 N CA 0.086 53.137 53.050 0.002 0.000 0.867 199 N CB 0.382 38.871 38.487 0.002 0.000 0.996 199 N HN 0.395 nan 8.380 nan 0.000 0.503 200 E N 1.005 121.207 120.200 0.002 0.000 2.210 200 E HA -0.232 4.118 4.350 0.000 0.000 0.201 200 E C -0.217 176.385 176.600 0.003 0.000 1.339 200 E CA 0.540 56.941 56.400 0.002 0.000 0.699 200 E CB -0.883 28.818 29.700 0.002 0.000 1.126 200 E HN 0.355 nan 8.360 nan 0.000 0.355 201 R N 1.150 121.652 120.500 0.003 0.000 2.673 201 R HA 0.331 4.671 4.340 0.000 0.000 0.281 201 R C -1.140 175.163 176.300 0.005 0.000 0.991 201 R CA -0.579 55.524 56.100 0.004 0.000 0.896 201 R CB 1.664 31.966 30.300 0.004 0.000 1.201 201 R HN 0.184 nan 8.270 nan 0.000 0.457 202 Q N 3.502 123.305 119.800 0.006 0.000 2.293 202 Q HA 0.508 4.848 4.340 0.000 0.000 0.261 202 Q C -1.242 174.763 176.000 0.009 0.000 0.960 202 Q CA -0.769 55.038 55.803 0.007 0.000 0.882 202 Q CB 1.895 30.637 28.738 0.007 0.000 1.275 202 Q HN 0.504 nan 8.270 nan 0.000 0.445 203 V N 1.967 121.887 119.914 0.010 0.000 2.914 203 V HA 0.687 4.807 4.120 0.000 0.000 0.314 203 V C -0.980 175.123 176.094 0.016 0.000 1.084 203 V CA -0.821 61.486 62.300 0.013 0.000 0.963 203 V CB 1.977 33.809 31.823 0.014 0.000 1.025 203 V HN 0.816 nan 8.190 nan 0.000 0.432 204 I N 3.020 123.602 120.570 0.020 0.000 2.411 204 I HA 0.458 4.628 4.170 0.000 0.000 0.284 204 I C -1.108 175.027 176.117 0.031 0.000 1.012 204 I CA -0.333 60.981 61.300 0.023 0.000 1.119 204 I CB 1.663 39.675 38.000 0.021 0.000 1.261 204 I HN 0.651 nan 8.210 nan 0.000 0.448 205 D N 7.510 127.931 120.400 0.035 0.000 2.249 205 D HA 0.468 5.108 4.640 0.000 0.000 0.246 205 D C -0.140 176.188 176.300 0.047 0.000 1.114 205 D CA -0.005 54.025 54.000 0.050 0.000 0.854 205 D CB 2.123 42.958 40.800 0.057 0.000 1.132 205 D HN 0.287 nan 8.370 nan 0.000 0.461 206 I N 2.794 123.393 120.570 0.049 0.000 2.359 206 I HA 0.328 4.498 4.170 0.000 0.000 0.294 206 I C 0.175 176.272 176.117 -0.033 0.000 0.987 206 I CA -0.581 60.734 61.300 0.024 0.000 1.225 206 I CB 1.337 39.349 38.000 0.020 0.000 1.366 206 I HN 0.102 nan 8.210 nan 0.000 0.466 207 I N 8.161 128.700 120.570 -0.051 0.000 2.406 207 I HA 0.376 4.546 4.170 0.000 0.000 0.290 207 I C -2.138 173.881 176.117 -0.163 0.000 0.999 207 I CA -1.961 59.223 61.300 -0.193 0.000 1.124 207 I CB 2.059 40.031 38.000 -0.047 0.000 1.289 207 I HN 0.319 nan 8.210 nan 0.000 0.441 208 P HA 0.190 nan 4.420 nan 0.000 0.276 208 P C -1.078 176.166 177.300 -0.093 0.000 1.252 208 P CA -0.602 62.394 63.100 -0.173 0.000 0.802 208 P CB 0.589 32.180 31.700 -0.181 0.000 1.035 209 R N -0.289 120.173 120.500 -0.064 0.000 2.641 209 R HA 0.458 4.798 4.340 0.000 0.000 0.269 209 R C 0.896 177.191 176.300 -0.008 0.000 1.074 209 R CA 0.038 56.111 56.100 -0.045 0.000 1.133 209 R CB -0.767 29.500 30.300 -0.054 0.000 1.029 209 R HN 0.766 nan 8.270 nan 0.000 0.488 210 G N 0.850 109.657 108.800 0.012 0.000 2.195 210 G HA2 -0.214 3.746 3.960 0.000 0.000 0.224 210 G HA3 -0.214 3.746 3.960 0.000 0.000 0.224 210 G C -0.213 174.717 174.900 0.050 0.000 0.990 210 G CA -0.244 44.874 45.100 0.031 0.000 0.639 210 G HN 0.437 nan 8.290 nan 0.000 0.514 211 L N 1.300 122.562 121.223 0.065 0.000 2.346 211 L HA 0.665 5.005 4.340 0.000 0.000 0.274 211 L C 0.094 177.044 176.870 0.134 0.000 1.007 211 L CA -1.022 53.867 54.840 0.081 0.000 0.818 211 L CB 1.763 43.852 42.059 0.051 0.000 1.284 211 L HN 0.408 nan 8.230 nan 0.000 0.424 212 E N 3.726 123.978 120.200 0.086 0.000 2.199 212 E HA 0.527 4.877 4.350 0.000 0.000 0.269 212 E C -1.117 175.468 176.600 -0.025 0.000 0.899 212 E CA -0.896 55.545 56.400 0.069 0.000 0.772 212 E CB 2.064 31.802 29.700 0.064 0.000 1.155 212 E HN 0.403 nan 8.360 nan 0.000 0.408 213 L N 3.133 124.267 121.223 -0.148 0.000 2.456 213 L HA 0.067 4.407 4.340 0.000 0.000 0.272 213 L C 0.904 177.705 176.870 -0.115 0.000 1.189 213 L CA -0.186 54.520 54.840 -0.223 0.000 0.846 213 L CB 0.373 42.172 42.059 -0.435 0.000 1.111 213 L HN 0.673 nan 8.230 nan 0.000 0.475 214 L N 3.740 124.912 121.223 -0.085 0.000 2.640 214 L HA 0.156 4.496 4.340 0.000 0.000 0.230 214 L C 0.070 176.908 176.870 -0.054 0.000 1.123 214 L CA -0.124 54.686 54.840 -0.050 0.000 0.900 214 L CB 0.364 42.407 42.059 -0.026 0.000 1.146 214 L HN 0.489 nan 8.230 nan 0.000 0.484 215 V N -4.626 115.240 119.914 -0.081 0.000 2.960 215 V HA 0.693 4.813 4.120 0.000 0.000 0.315 215 V C -0.111 175.942 176.094 -0.069 0.000 1.087 215 V CA -0.569 61.692 62.300 -0.064 0.000 0.982 215 V CB 1.833 33.620 31.823 -0.059 0.000 1.039 215 V HN 0.005 nan 8.190 nan 0.000 0.437 216 S N 1.098 116.772 115.700 -0.043 0.000 2.568 216 S HA 0.496 4.966 4.470 0.000 0.000 0.302 216 S C -0.480 174.106 174.600 -0.024 0.000 1.082 216 S CA -0.810 57.371 58.200 -0.032 0.000 1.009 216 S CB 1.393 64.581 63.200 -0.020 0.000 1.069 216 S HN 0.875 nan 8.310 nan 0.000 0.500 217 E N 0.452 120.643 120.200 -0.016 0.000 2.442 217 E HA 0.287 4.637 4.350 0.000 0.000 0.262 217 E C 1.092 177.688 176.600 -0.006 0.000 1.004 217 E CA 0.799 57.194 56.400 -0.008 0.000 0.928 217 E CB 0.197 29.897 29.700 -0.001 0.000 0.937 217 E HN 1.033 nan 8.360 nan 0.000 0.446 218 G N 2.551 111.348 108.800 -0.005 0.000 2.199 218 G HA2 -0.335 3.625 3.960 0.000 0.000 0.254 218 G HA3 -0.335 3.625 3.960 0.000 0.000 0.254 218 G C 0.229 175.126 174.900 -0.005 0.000 0.982 218 G CA 0.450 45.548 45.100 -0.003 0.000 0.632 218 G HN 0.585 nan 8.290 nan 0.000 0.529 219 E N 0.892 121.087 120.200 -0.008 0.000 2.301 219 E HA 0.564 4.914 4.350 0.000 0.000 0.275 219 E C -0.083 176.513 176.600 -0.007 0.000 1.030 219 E CA -0.260 56.135 56.400 -0.008 0.000 0.852 219 E CB 0.558 30.251 29.700 -0.013 0.000 1.060 219 E HN 0.122 nan 8.360 nan 0.000 0.401 220 S N 3.303 119.000 115.700 -0.005 0.000 2.489 220 S HA 0.312 4.782 4.470 0.000 0.000 0.277 220 S C -0.367 174.230 174.600 -0.005 0.000 1.230 220 S CA -0.494 57.703 58.200 -0.004 0.000 1.053 220 S CB 0.440 63.639 63.200 -0.003 0.000 0.955 220 S HN 0.414 nan 8.310 nan 0.000 0.488 221 I N 3.489 124.057 120.570 -0.004 0.000 2.603 221 I HA 0.424 4.594 4.170 0.000 0.000 0.300 221 I C -0.447 175.669 176.117 -0.001 0.000 1.017 221 I CA -0.614 60.684 61.300 -0.003 0.000 1.098 221 I CB 1.391 39.388 38.000 -0.004 0.000 1.279 221 I HN 0.487 nan 8.210 nan 0.000 0.437 222 K N 5.299 125.699 120.400 -0.001 0.000 2.106 222 K HA 0.479 4.799 4.320 0.000 0.000 0.246 222 K C -1.008 175.592 176.600 0.001 0.000 0.987 222 K CA -0.956 55.331 56.287 -0.000 0.000 0.904 222 K CB 0.946 33.446 32.500 -0.001 0.000 1.071 222 K HN 0.432 nan 8.250 nan 0.000 0.453 223 L N 1.841 123.065 121.223 0.001 0.000 2.525 223 L HA -0.046 4.294 4.340 0.000 0.000 0.278 223 L C -0.298 176.572 176.870 -0.001 0.000 1.218 223 L CA 1.222 56.062 54.840 0.001 0.000 0.878 223 L CB -0.392 41.668 42.059 0.000 0.000 1.127 223 L HN 0.808 nan 8.230 nan 0.000 0.492 224 D N 0.800 121.200 120.400 -0.000 0.000 3.059 224 D HA -0.264 4.377 4.640 0.000 0.000 0.220 224 D C 0.081 176.380 176.300 -0.003 0.000 1.169 224 D CA 1.508 55.505 54.000 -0.004 0.000 0.902 224 D CB -0.580 40.215 40.800 -0.009 0.000 1.116 224 D HN 0.793 nan 8.370 nan 0.000 0.417 225 Q N 0.514 120.315 119.800 0.001 0.000 2.313 225 Q HA 0.218 4.558 4.340 0.000 0.000 0.266 225 Q C -2.220 173.783 176.000 0.005 0.000 0.989 225 Q CA -1.601 54.202 55.803 0.001 0.000 0.890 225 Q CB 0.914 29.652 28.738 -0.000 0.000 1.200 225 Q HN 0.057 nan 8.270 nan 0.000 0.396 226 P HA -0.117 nan 4.420 nan 0.000 0.260 226 P C -0.317 176.992 177.300 0.014 0.000 1.185 226 P CA 0.827 63.935 63.100 0.014 0.000 0.763 226 P CB 0.483 32.189 31.700 0.010 0.000 0.776 227 L N 2.136 123.376 121.223 0.028 0.000 2.554 227 L HA 0.098 4.439 4.340 0.000 0.000 0.225 227 L C 1.427 178.291 176.870 -0.011 0.000 1.104 227 L CA 0.589 55.431 54.840 0.003 0.000 0.866 227 L CB -0.204 41.860 42.059 0.009 0.000 1.047 227 L HN 0.441 nan 8.230 nan 0.000 0.468 228 T N -4.715 109.855 114.554 0.027 0.000 2.887 228 T HA 0.470 4.820 4.350 0.000 0.000 0.292 228 T C 0.082 174.801 174.700 0.032 0.000 1.087 228 T CA -0.655 61.457 62.100 0.021 0.000 1.009 228 T CB 1.818 70.726 68.868 0.067 0.000 1.203 228 T HN -0.147 nan 8.240 nan 0.000 0.518 229 S N 1.595 117.313 115.700 0.030 0.000 2.580 229 S HA 0.218 4.688 4.470 0.000 0.000 0.266 229 S C 0.396 175.025 174.600 0.048 0.000 1.354 229 S CA -0.591 57.629 58.200 0.033 0.000 1.008 229 S CB -0.109 63.111 63.200 0.032 0.000 0.898 229 S HN 0.766 nan 8.310 nan 0.000 0.555 230 N N 2.547 121.269 118.700 0.038 0.000 2.406 230 N HA 0.211 4.951 4.740 0.000 0.000 0.251 230 N C -1.671 173.863 175.510 0.040 0.000 1.069 230 N CA -1.835 51.238 53.050 0.038 0.000 0.947 230 N CB 0.935 39.436 38.487 0.024 0.000 1.111 230 N HN 0.313 nan 8.380 nan 0.000 0.497 231 P HA 0.047 nan 4.420 nan 0.000 0.253 231 P C -0.397 176.923 177.300 0.034 0.000 1.260 231 P CA -0.075 63.053 63.100 0.046 0.000 0.800 231 P CB 0.096 31.832 31.700 0.060 0.000 1.162 232 N N 1.417 120.133 118.700 0.027 0.000 2.414 232 N HA 0.122 4.862 4.740 0.000 0.000 0.256 232 N C 0.795 176.316 175.510 0.018 0.000 1.029 232 N CA -0.356 52.704 53.050 0.017 0.000 0.948 232 N CB 0.962 39.455 38.487 0.010 0.000 1.102 232 N HN -0.192 nan 8.380 nan 0.000 0.496 233 V N 1.130 121.052 119.914 0.014 0.000 3.578 233 V HA 0.557 4.678 4.120 0.000 0.000 0.290 233 V C 0.992 177.084 176.094 -0.003 0.000 1.376 233 V CA 0.243 62.553 62.300 0.017 0.000 1.083 233 V CB -0.236 31.604 31.823 0.029 0.000 0.911 233 V HN 0.459 nan 8.190 nan 0.000 0.433 234 G N -0.383 108.408 108.800 -0.016 0.000 2.828 234 G HA2 0.795 4.755 3.960 0.000 0.000 0.244 234 G HA3 0.795 4.755 3.960 0.000 0.000 0.244 234 G C -0.091 174.814 174.900 0.009 0.000 1.365 234 G CA -0.457 44.618 45.100 -0.042 0.000 1.041 234 G HN 1.239 nan 8.290 nan 0.000 0.560 235 G N -2.332 106.484 108.800 0.027 0.000 2.340 235 G HA2 0.481 4.441 3.960 0.000 0.000 0.298 235 G HA3 0.481 4.441 3.960 0.000 0.000 0.298 235 G C -2.079 172.892 174.900 0.118 0.000 1.498 235 G CA -0.658 44.490 45.100 0.079 0.000 0.847 235 G HN 0.905 nan 8.290 nan 0.000 0.594 236 F N 0.637 120.578 119.950 -0.015 0.000 2.522 236 F HA 0.877 5.404 4.527 0.000 0.000 0.324 236 F C 0.319 176.110 175.800 -0.014 0.000 1.077 236 F CA 0.033 58.011 58.000 -0.038 0.000 0.944 236 F CB 2.241 41.222 39.000 -0.031 0.000 1.175 236 F HN 0.939 nan 8.300 nan 0.000 0.468 237 G N 3.499 111.819 108.800 -0.799 0.000 2.695 237 G HA2 0.594 4.554 3.960 0.000 0.000 0.290 237 G HA3 0.594 4.554 3.960 0.000 0.000 0.290 237 G C -2.309 172.074 174.900 -0.861 0.000 1.410 237 G CA -0.928 43.807 45.100 -0.609 0.000 0.844 237 G HN 0.796 nan 8.290 nan 0.000 0.478 238 Q N -0.744 118.775 119.800 -0.467 0.000 2.456 238 Q HA 0.808 5.148 4.340 0.000 0.000 0.283 238 Q C -0.510 175.407 176.000 -0.137 0.000 1.084 238 Q CA -1.272 54.347 55.803 -0.307 0.000 0.801 238 Q CB 2.673 31.290 28.738 -0.201 0.000 1.434 238 Q HN 1.064 nan 8.270 nan 0.000 0.419 239 G N 0.506 109.263 108.800 -0.072 0.000 2.687 239 G HA2 0.653 4.613 3.960 0.000 0.000 0.291 239 G HA3 0.653 4.613 3.960 0.000 0.000 0.291 239 G C -1.964 172.928 174.900 -0.014 0.000 1.420 239 G CA -0.518 44.559 45.100 -0.038 0.000 0.796 239 G HN 0.813 nan 8.290 nan 0.000 0.485 240 D N -1.190 119.183 120.400 -0.046 0.000 2.602 240 D HA 0.657 5.297 4.640 0.000 0.000 0.236 240 D C -0.472 175.743 176.300 -0.143 0.000 1.209 240 D CA -0.500 53.420 54.000 -0.134 0.000 0.831 240 D CB 2.017 42.735 40.800 -0.136 0.000 1.478 240 D HN 0.951 nan 8.370 nan 0.000 0.438 241 A N 0.205 122.899 122.820 -0.210 0.000 2.530 241 A HA 0.702 5.022 4.320 0.000 0.000 0.288 241 A C -1.246 176.224 177.584 -0.191 0.000 1.172 241 A CA -0.743 51.200 52.037 -0.157 0.000 0.733 241 A CB 2.327 21.254 19.000 -0.123 0.000 1.320 241 A HN 0.608 nan 8.150 nan 0.000 0.419 242 E N 0.048 120.167 120.200 -0.135 0.000 2.272 242 E HA 0.635 4.985 4.350 0.000 0.000 0.269 242 E C -1.941 174.600 176.600 -0.098 0.000 0.877 242 E CA -0.423 55.905 56.400 -0.120 0.000 0.755 242 E CB 1.921 31.567 29.700 -0.091 0.000 1.192 242 E HN 0.609 nan 8.360 nan 0.000 0.422 243 I N 3.578 124.098 120.570 -0.083 0.000 2.608 243 I HA 0.374 4.544 4.170 0.000 0.000 0.295 243 I C -1.307 174.808 176.117 -0.004 0.000 1.049 243 I CA -0.960 60.292 61.300 -0.080 0.000 1.063 243 I CB 1.848 39.750 38.000 -0.162 0.000 1.248 243 I HN 0.296 nan 8.210 nan 0.000 0.424 244 V N 7.528 127.439 119.914 -0.006 0.000 2.350 244 V HA 0.262 4.382 4.120 0.000 0.000 0.276 244 V C -0.123 176.040 176.094 0.116 0.000 1.028 244 V CA -0.635 61.689 62.300 0.041 0.000 0.860 244 V CB 1.190 33.018 31.823 0.008 0.000 0.990 244 V HN 0.482 nan 8.190 nan 0.000 0.453 245 L N 5.208 126.582 121.223 0.251 0.000 2.369 245 L HA 0.346 4.686 4.340 0.000 0.000 0.279 245 L C 0.135 177.209 176.870 0.340 0.000 1.108 245 L CA 0.786 55.813 54.840 0.310 0.000 0.852 245 L CB 0.783 43.085 42.059 0.406 0.000 1.169 245 L HN 0.796 nan 8.230 nan 0.000 0.452 246 Q N 3.428 123.387 119.800 0.266 0.000 2.256 246 Q HA 0.190 4.530 4.340 0.000 0.000 0.257 246 Q C -0.826 175.211 176.000 0.060 0.000 0.936 246 Q CA -0.856 55.041 55.803 0.156 0.000 0.903 246 Q CB 1.332 30.100 28.738 0.050 0.000 1.263 246 Q HN 0.623 nan 8.270 nan 0.000 0.440 247 D N 4.444 124.609 120.400 -0.391 0.000 2.425 247 D HA 0.029 4.669 4.640 0.000 0.000 0.247 247 D C -1.586 174.516 176.300 -0.331 0.000 1.147 247 D CA -1.451 52.014 54.000 -0.893 0.000 0.879 247 D CB 1.337 41.592 40.800 -0.909 0.000 1.179 247 D HN 0.429 nan 8.370 nan 0.000 0.456 248 P HA -0.025 nan 4.420 nan 0.000 0.239 248 P C 0.641 177.883 177.300 -0.097 0.000 1.184 248 P CA 0.626 63.671 63.100 -0.092 0.000 0.760 248 P CB 0.436 32.117 31.700 -0.031 0.000 0.884 249 L N -1.154 119.984 121.223 -0.141 0.000 2.694 249 L HA 0.546 4.886 4.340 0.000 0.000 0.198 249 L C 1.050 177.854 176.870 -0.109 0.000 1.903 249 L CA -0.965 53.812 54.840 -0.104 0.000 2.945 249 L CB -0.010 41.988 42.059 -0.102 0.000 2.882 249 L HN -0.293 nan 8.230 nan 0.000 0.702 250 R N 0.000 120.439 120.500 -0.102 0.000 2.786 250 R HA 0.000 4.340 4.340 0.000 0.000 0.208 250 R CA 0.000 56.047 56.100 -0.088 0.000 0.921 250 R CB 0.000 30.264 30.300 -0.061 0.000 0.687 250 R HN 0.000 nan 8.270 nan 0.000 0.535