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 3ng3_1_C DATA FIRST_RESID 3 DATA SEQUENCE PTRAQLAAFV DHTLLKPEAT AADVAALVTE AAELGVYAVC VSPPMVPAAV DATA SEQUENCE QAGAGVRVAS VAGFPSGKHV SAVKAHEAAL AVASGAAEID MVIDVGAALA DATA SEQUENCE GDLDGVRADI AAVRGAVGGA VLKVIVESSA LLALADEHTL VRVCRAAEDA DATA SEQUENCE GADFVKTSTG FHPSGGASVR AVALMAEAVG GRLGVKASGG IRTAADALAM DATA SEQUENCE LDAGATRLGL SGTRAVLDGL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.331 177.300 0.051 0.000 1.155 3 P CA 0.000 63.131 63.100 0.052 0.000 0.800 3 P CB 0.000 31.725 31.700 0.042 0.000 0.726 4 T N -1.641 112.946 114.554 0.056 0.000 2.868 4 T HA 0.321 4.671 4.350 0.000 0.000 0.292 4 T C 1.333 176.064 174.700 0.052 0.000 1.028 4 T CA -0.529 61.598 62.100 0.044 0.000 1.059 4 T CB 1.965 70.853 68.868 0.033 0.000 0.991 4 T HN 0.477 nan 8.240 nan 0.000 0.531 5 R N 1.079 121.601 120.500 0.037 0.000 2.112 5 R HA -0.191 4.149 4.340 0.000 0.000 0.242 5 R C 2.506 178.831 176.300 0.040 0.000 1.137 5 R CA 1.997 58.118 56.100 0.035 0.000 0.944 5 R CB -1.182 29.130 30.300 0.021 0.000 0.857 5 R HN 0.847 nan 8.270 nan 0.000 0.435 6 A N 0.489 123.327 122.820 0.030 0.000 1.940 6 A HA -0.232 4.088 4.320 0.000 0.000 0.219 6 A C 2.117 179.724 177.584 0.039 0.000 1.176 6 A CA 1.731 53.784 52.037 0.026 0.000 0.631 6 A CB -0.513 18.494 19.000 0.013 0.000 0.814 6 A HN 0.601 nan 8.150 nan 0.000 0.446 7 Q N -1.307 118.526 119.800 0.055 0.000 2.079 7 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 7 Q C 2.092 178.201 176.000 0.183 0.000 0.974 7 Q CA 1.386 57.237 55.803 0.079 0.000 0.840 7 Q CB -0.287 28.511 28.738 0.100 0.000 0.898 7 Q HN 0.577 nan 8.270 nan 0.000 0.430 8 L N 0.579 121.926 121.223 0.206 0.000 2.056 8 L HA -0.066 4.274 4.340 0.000 0.000 0.207 8 L C 2.112 179.139 176.870 0.262 0.000 1.078 8 L CA 1.931 56.944 54.840 0.287 0.000 0.749 8 L CB -0.757 41.385 42.059 0.138 0.000 0.901 8 L HN 0.123 nan 8.230 nan 0.000 0.433 9 A N -0.448 122.456 122.820 0.140 0.000 1.972 9 A HA -0.083 4.237 4.320 0.000 0.000 0.219 9 A C 2.361 180.008 177.584 0.106 0.000 1.169 9 A CA 1.481 53.577 52.037 0.100 0.000 0.635 9 A CB -1.058 17.969 19.000 0.045 0.000 0.810 9 A HN 0.545 nan 8.150 nan 0.000 0.446 10 A N -1.836 121.020 122.820 0.060 0.000 2.172 10 A HA 0.136 4.456 4.320 0.000 0.000 0.216 10 A C 1.507 179.030 177.584 -0.101 0.000 1.154 10 A CA 0.863 52.892 52.037 -0.013 0.000 0.701 10 A CB -0.680 18.247 19.000 -0.122 0.000 0.789 10 A HN 0.467 nan 8.150 nan 0.000 0.465 11 F N -0.932 119.036 119.950 0.030 0.000 2.776 11 F HA 0.180 4.707 4.527 -0.000 0.000 0.300 11 F C 0.519 176.322 175.800 0.005 0.000 1.116 11 F CA 0.190 58.182 58.000 -0.013 0.000 1.375 11 F CB 0.391 39.390 39.000 -0.001 0.000 1.109 11 F HN -0.118 nan 8.300 nan 0.000 0.585 12 V N 0.457 120.499 119.914 0.213 0.000 2.472 12 V HA 0.230 4.350 4.120 0.000 0.000 0.290 12 V C -0.691 175.506 176.094 0.173 0.000 1.037 12 V CA -0.946 61.458 62.300 0.173 0.000 0.908 12 V CB 1.542 33.456 31.823 0.151 0.000 0.985 12 V HN -0.132 nan 8.190 nan 0.000 0.454 13 D N 2.244 122.723 120.400 0.130 0.000 2.412 13 D HA 0.250 4.890 4.640 0.000 0.000 0.224 13 D C -0.302 176.072 176.300 0.124 0.000 1.093 13 D CA -0.176 53.891 54.000 0.111 0.000 0.850 13 D CB 0.567 41.390 40.800 0.039 0.000 1.046 13 D HN 0.596 nan 8.370 nan 0.000 0.507 14 H N 1.192 120.278 119.070 0.026 0.000 2.742 14 H HA 0.362 4.918 4.556 0.000 0.000 0.302 14 H C -0.636 174.694 175.328 0.002 0.000 1.069 14 H CA 0.195 56.253 56.048 0.016 0.000 1.446 14 H CB 0.445 30.216 29.762 0.015 0.000 1.462 14 H HN 0.054 nan 8.280 nan 0.000 0.499 15 T N 6.153 120.533 114.554 -0.289 0.000 2.876 15 T HA 0.437 4.787 4.350 0.000 0.000 0.289 15 T C -1.199 173.374 174.700 -0.212 0.000 1.014 15 T CA -0.734 61.255 62.100 -0.186 0.000 0.986 15 T CB 1.225 70.038 68.868 -0.091 0.000 1.021 15 T HN 0.451 nan 8.240 nan 0.000 0.458 16 L N 3.752 124.896 121.223 -0.132 0.000 2.482 16 L HA 0.575 4.915 4.340 0.000 0.000 0.269 16 L C -0.957 175.902 176.870 -0.019 0.000 0.967 16 L CA -0.211 54.586 54.840 -0.071 0.000 0.851 16 L CB 1.142 43.155 42.059 -0.076 0.000 1.242 16 L HN 0.727 nan 8.230 nan 0.000 0.404 17 L N 3.793 125.056 121.223 0.066 0.000 3.298 17 L HA 0.347 4.687 4.340 0.000 0.000 0.296 17 L C 0.373 177.372 176.870 0.214 0.000 1.237 17 L CA -0.390 54.525 54.840 0.124 0.000 1.038 17 L CB 0.319 42.503 42.059 0.207 0.000 1.423 17 L HN 0.516 nan 8.230 nan 0.000 0.605 18 K N 1.393 121.902 120.400 0.182 0.000 2.436 18 K HA 0.053 4.373 4.320 0.000 0.000 0.275 18 K C -1.495 175.160 176.600 0.091 0.000 0.999 18 K CA -1.212 55.183 56.287 0.179 0.000 0.980 18 K CB 0.729 33.301 32.500 0.121 0.000 0.919 18 K HN -0.217 nan 8.250 nan 0.000 0.484 19 P HA -0.204 nan 4.420 nan 0.000 0.220 19 P C 0.614 177.927 177.300 0.022 0.000 1.148 19 P CA 1.151 64.264 63.100 0.022 0.000 0.803 19 P CB 0.196 31.900 31.700 0.006 0.000 0.782 20 E N -0.671 119.549 120.200 0.033 0.000 2.489 20 E HA 0.103 4.453 4.350 0.000 0.000 0.193 20 E C 0.510 177.122 176.600 0.019 0.000 1.057 20 E CA -0.106 56.308 56.400 0.023 0.000 0.866 20 E CB -0.513 29.203 29.700 0.027 0.000 0.916 20 E HN 0.003 nan 8.360 nan 0.000 0.500 21 A N 2.101 124.933 122.820 0.021 0.000 2.546 21 A HA 0.220 4.540 4.320 0.000 0.000 0.243 21 A C 0.653 178.239 177.584 0.005 0.000 1.063 21 A CA 0.452 52.497 52.037 0.013 0.000 0.757 21 A CB -0.087 18.920 19.000 0.011 0.000 0.991 21 A HN 0.390 nan 8.150 nan 0.000 0.503 22 T N -0.770 113.786 114.554 0.003 0.000 2.936 22 T HA 0.616 4.966 4.350 0.000 0.000 0.282 22 T C 1.300 175.998 174.700 -0.003 0.000 1.003 22 T CA -0.129 61.971 62.100 0.000 0.000 1.005 22 T CB 1.463 70.332 68.868 0.002 0.000 1.097 22 T HN 1.240 nan 8.240 nan 0.000 0.532 23 A N 0.850 123.668 122.820 -0.004 0.000 1.917 23 A HA 0.105 4.425 4.320 0.000 0.000 0.219 23 A C 2.584 180.167 177.584 -0.003 0.000 1.182 23 A CA 2.100 54.133 52.037 -0.006 0.000 0.633 23 A CB -1.579 17.417 19.000 -0.006 0.000 0.819 23 A HN 1.278 nan 8.150 nan 0.000 0.448 24 A N -0.171 122.649 122.820 -0.000 0.000 1.933 24 A HA -0.165 4.155 4.320 0.000 0.000 0.218 24 A C 1.753 179.340 177.584 0.004 0.000 1.175 24 A CA 1.793 53.831 52.037 0.002 0.000 0.628 24 A CB -0.530 18.472 19.000 0.003 0.000 0.814 24 A HN 0.480 nan 8.150 nan 0.000 0.444 25 D N -0.205 120.197 120.400 0.004 0.000 2.117 25 D HA -0.109 4.531 4.640 0.000 0.000 0.197 25 D C 2.023 178.325 176.300 0.002 0.000 0.987 25 D CA 1.473 55.475 54.000 0.004 0.000 0.829 25 D CB -0.395 40.407 40.800 0.003 0.000 0.961 25 D HN 0.231 nan 8.370 nan 0.000 0.460 26 V N 1.285 121.197 119.914 -0.002 0.000 2.453 26 V HA -0.170 3.950 4.120 0.000 0.000 0.247 26 V C 2.488 178.584 176.094 0.003 0.000 1.048 26 V CA 1.523 63.820 62.300 -0.005 0.000 1.049 26 V CB -0.629 31.186 31.823 -0.013 0.000 0.672 26 V HN 0.163 nan 8.190 nan 0.000 0.457 27 A N 0.170 122.993 122.820 0.004 0.000 1.902 27 A HA -0.130 4.190 4.320 0.000 0.000 0.217 27 A C 2.419 180.013 177.584 0.016 0.000 1.181 27 A CA 2.095 54.136 52.037 0.007 0.000 0.623 27 A CB -0.749 18.253 19.000 0.003 0.000 0.818 27 A HN 0.556 nan 8.150 nan 0.000 0.443 28 A N -0.632 122.200 122.820 0.019 0.000 1.930 28 A HA 0.008 4.328 4.320 0.000 0.000 0.217 28 A C 2.120 179.738 177.584 0.056 0.000 1.175 28 A CA 1.592 53.647 52.037 0.030 0.000 0.627 28 A CB -0.610 18.406 19.000 0.027 0.000 0.815 28 A HN 0.669 nan 8.150 nan 0.000 0.443 29 L N -0.011 121.246 121.223 0.057 0.000 2.013 29 L HA -0.160 4.180 4.340 0.000 0.000 0.212 29 L C 2.376 179.334 176.870 0.147 0.000 1.073 29 L CA 2.079 56.981 54.840 0.103 0.000 0.753 29 L CB -0.438 41.632 42.059 0.018 0.000 0.890 29 L HN 0.161 nan 8.230 nan 0.000 0.432 30 V N -0.877 119.081 119.914 0.073 0.000 2.358 30 V HA -0.281 3.839 4.120 0.000 0.000 0.246 30 V C 2.453 178.566 176.094 0.033 0.000 1.047 30 V CA 2.154 64.484 62.300 0.051 0.000 1.035 30 V CB -0.965 30.869 31.823 0.018 0.000 0.658 30 V HN 0.567 nan 8.190 nan 0.000 0.452 31 T N -0.276 114.295 114.554 0.027 0.000 2.708 31 T HA -0.242 4.108 4.350 0.000 0.000 0.266 31 T C 1.906 176.607 174.700 0.002 0.000 1.037 31 T CA 1.898 64.004 62.100 0.011 0.000 1.146 31 T CB -0.194 68.681 68.868 0.011 0.000 0.865 31 T HN 0.584 nan 8.240 nan 0.000 0.435 32 E N 1.399 121.612 120.200 0.022 0.000 2.106 32 E HA -0.025 4.325 4.350 0.000 0.000 0.192 32 E C 2.224 178.739 176.600 -0.142 0.000 0.984 32 E CA 1.199 57.584 56.400 -0.025 0.000 0.806 32 E CB -0.479 29.254 29.700 0.056 0.000 0.750 32 E HN 0.428 nan 8.360 nan 0.000 0.458 33 A N 0.897 123.657 122.820 -0.099 0.000 1.908 33 A HA -0.106 4.214 4.320 0.000 0.000 0.218 33 A C 2.458 179.988 177.584 -0.091 0.000 1.181 33 A CA 2.118 54.072 52.037 -0.140 0.000 0.627 33 A CB -1.081 17.936 19.000 0.029 0.000 0.818 33 A HN 0.425 nan 8.150 nan 0.000 0.445 34 A N -0.506 122.283 122.820 -0.051 0.000 1.898 34 A HA -0.149 4.171 4.320 0.000 0.000 0.216 34 A C 2.028 179.584 177.584 -0.046 0.000 1.181 34 A CA 1.771 53.782 52.037 -0.043 0.000 0.620 34 A CB -0.514 18.469 19.000 -0.029 0.000 0.819 34 A HN 0.679 nan 8.150 nan 0.000 0.442 35 E N -0.166 120.004 120.200 -0.050 0.000 2.106 35 E HA -0.116 4.234 4.350 0.000 0.000 0.192 35 E C 1.689 178.255 176.600 -0.056 0.000 0.984 35 E CA 0.966 57.339 56.400 -0.045 0.000 0.806 35 E CB -0.175 29.502 29.700 -0.039 0.000 0.750 35 E HN 0.622 nan 8.360 nan 0.000 0.458 36 L N -0.548 120.622 121.223 -0.089 0.000 2.418 36 L HA 0.159 4.499 4.340 0.000 0.000 0.218 36 L C 1.378 178.215 176.870 -0.056 0.000 1.125 36 L CA 0.410 55.197 54.840 -0.089 0.000 0.835 36 L CB 0.015 41.977 42.059 -0.161 0.000 0.953 36 L HN 0.396 nan 8.230 nan 0.000 0.454 37 G N 1.140 109.910 108.800 -0.050 0.000 2.225 37 G HA2 -0.235 3.725 3.960 0.000 0.000 0.264 37 G HA3 -0.235 3.725 3.960 0.000 0.000 0.264 37 G C 0.280 175.176 174.900 -0.008 0.000 1.060 37 G CA 0.276 45.359 45.100 -0.027 0.000 0.833 37 G HN 0.252 nan 8.290 nan 0.000 0.498 38 V N -3.339 116.566 119.914 -0.015 0.000 3.336 38 V HA 0.686 4.806 4.120 0.000 0.000 0.304 38 V C 1.480 177.614 176.094 0.065 0.000 1.073 38 V CA 0.113 62.436 62.300 0.037 0.000 1.074 38 V CB 0.967 32.807 31.823 0.029 0.000 1.161 38 V HN 0.376 nan 8.190 nan 0.000 0.460 39 Y N 1.551 121.846 120.300 -0.009 0.000 2.243 39 Y HA 0.513 5.063 4.550 0.000 0.000 0.293 39 Y C 0.975 176.866 175.900 -0.014 0.000 1.124 39 Y CA 1.109 59.197 58.100 -0.020 0.000 1.159 39 Y CB -0.024 38.422 38.460 -0.023 0.000 1.008 39 Y HN 1.084 nan 8.280 nan 0.000 0.527 40 A N -0.636 122.220 122.820 0.059 0.000 2.602 40 A HA 0.609 4.929 4.320 0.000 0.000 0.290 40 A C -1.503 176.109 177.584 0.047 0.000 1.114 40 A CA -0.223 51.803 52.037 -0.019 0.000 0.683 40 A CB 0.608 19.620 19.000 0.020 0.000 1.281 40 A HN 0.286 nan 8.150 nan 0.000 0.416 41 V N -2.199 117.727 119.914 0.019 0.000 2.612 41 V HA 0.740 4.860 4.120 0.000 0.000 0.301 41 V C -0.032 176.056 176.094 -0.011 0.000 1.046 41 V CA -0.819 61.501 62.300 0.034 0.000 0.946 41 V CB 0.804 32.644 31.823 0.028 0.000 1.003 41 V HN 1.448 nan 8.190 nan 0.000 0.459 42 C N 6.025 125.305 119.300 -0.034 0.000 2.340 42 C HA 0.898 5.358 4.460 0.000 0.000 0.323 42 C C -0.077 174.855 174.990 -0.097 0.000 1.260 42 C CA 0.374 59.348 59.018 -0.073 0.000 1.464 42 C CB -0.201 27.489 27.740 -0.083 0.000 2.156 42 C HN 1.344 nan 8.230 nan 0.000 0.476 43 V N 3.706 123.558 119.914 -0.104 0.000 3.158 43 V HA 0.769 4.889 4.120 0.000 0.000 0.311 43 V C 0.023 176.039 176.094 -0.129 0.000 1.181 43 V CA -0.429 61.812 62.300 -0.100 0.000 1.054 43 V CB 1.454 33.237 31.823 -0.067 0.000 1.085 43 V HN 0.761 nan 8.190 nan 0.000 0.446 44 S N 1.682 117.319 115.700 -0.107 0.000 2.592 44 S HA 0.404 4.874 4.470 0.000 0.000 0.271 44 S C -1.798 172.750 174.600 -0.086 0.000 1.326 44 S CA -0.499 57.636 58.200 -0.109 0.000 1.024 44 S CB 1.266 64.428 63.200 -0.064 0.000 0.921 44 S HN 0.818 nan 8.310 nan 0.000 0.527 45 P HA -0.074 nan 4.420 nan 0.000 0.216 45 P C -1.567 175.696 177.300 -0.062 0.000 1.153 45 P CA 1.293 64.347 63.100 -0.076 0.000 0.858 45 P CB -0.922 30.729 31.700 -0.083 0.000 0.789 46 P HA 0.043 nan 4.420 nan 0.000 0.241 46 P C 0.931 178.208 177.300 -0.037 0.000 1.191 46 P CA 1.080 64.153 63.100 -0.045 0.000 0.771 46 P CB -0.465 31.211 31.700 -0.040 0.000 0.929 47 M N -1.683 117.893 119.600 -0.040 0.000 2.495 47 M HA 0.064 4.544 4.480 0.000 0.000 0.237 47 M C 1.635 177.914 176.300 -0.034 0.000 1.131 47 M CA -0.079 55.201 55.300 -0.034 0.000 1.032 47 M CB -1.181 31.398 32.600 -0.035 0.000 1.513 47 M HN -0.201 nan 8.290 nan 0.000 0.488 48 V N 1.680 121.571 119.914 -0.038 0.000 2.343 48 V HA -0.165 3.955 4.120 0.000 0.000 0.247 48 V C -0.339 175.738 176.094 -0.028 0.000 1.051 48 V CA 1.946 64.225 62.300 -0.036 0.000 1.036 48 V CB -1.894 29.906 31.823 -0.038 0.000 0.654 48 V HN 0.229 nan 8.190 nan 0.000 0.451 49 P HA -0.212 nan 4.420 nan 0.000 0.214 49 P C 1.757 179.047 177.300 -0.018 0.000 1.163 49 P CA 2.285 65.373 63.100 -0.019 0.000 0.889 49 P CB -0.211 31.479 31.700 -0.017 0.000 0.790 50 A N -0.328 122.482 122.820 -0.018 0.000 1.908 50 A HA -0.174 4.146 4.320 0.000 0.000 0.218 50 A C 2.317 179.892 177.584 -0.015 0.000 1.181 50 A CA 2.361 54.389 52.037 -0.015 0.000 0.627 50 A CB -1.605 17.387 19.000 -0.014 0.000 0.818 50 A HN 0.219 nan 8.150 nan 0.000 0.445 51 A N -0.740 122.069 122.820 -0.019 0.000 1.872 51 A HA 0.056 4.376 4.320 0.000 0.000 0.214 51 A C 2.228 179.801 177.584 -0.019 0.000 1.187 51 A CA 1.616 53.642 52.037 -0.018 0.000 0.614 51 A CB -0.971 18.015 19.000 -0.024 0.000 0.826 51 A HN 0.382 nan 8.150 nan 0.000 0.442 52 V N 0.031 119.932 119.914 -0.022 0.000 2.287 52 V HA -0.298 3.822 4.120 0.000 0.000 0.248 52 V C 3.250 179.333 176.094 -0.019 0.000 1.053 52 V CA 2.666 64.952 62.300 -0.022 0.000 1.027 52 V CB -1.360 30.450 31.823 -0.022 0.000 0.646 52 V HN 0.790 nan 8.190 nan 0.000 0.447 53 Q N -0.863 118.927 119.800 -0.016 0.000 2.436 53 Q HA 0.112 4.452 4.340 0.000 0.000 0.209 53 Q C 1.999 177.993 176.000 -0.011 0.000 0.965 53 Q CA 1.455 57.251 55.803 -0.013 0.000 0.910 53 Q CB -0.815 27.917 28.738 -0.011 0.000 0.980 53 Q HN 0.761 nan 8.270 nan 0.000 0.491 54 A N -0.725 122.088 122.820 -0.011 0.000 2.238 54 A HA 0.570 4.890 4.320 0.000 0.000 0.208 54 A C 1.270 178.848 177.584 -0.009 0.000 1.177 54 A CA 0.909 52.941 52.037 -0.008 0.000 0.804 54 A CB 0.040 19.038 19.000 -0.004 0.000 0.823 54 A HN 0.908 nan 8.150 nan 0.000 0.482 55 G N -2.461 106.331 108.800 -0.014 0.000 2.645 55 G HA2 0.570 4.530 3.960 0.000 0.000 0.292 55 G HA3 0.570 4.530 3.960 0.000 0.000 0.292 55 G C -1.110 173.778 174.900 -0.020 0.000 1.415 55 G CA -0.006 45.084 45.100 -0.016 0.000 0.785 55 G HN 0.759 nan 8.290 nan 0.000 0.483 56 A N -0.873 121.934 122.820 -0.022 0.000 2.276 56 A HA 0.688 5.008 4.320 0.000 0.000 0.316 56 A C 1.119 178.684 177.584 -0.032 0.000 1.229 56 A CA 0.659 52.682 52.037 -0.024 0.000 0.851 56 A CB 0.397 19.385 19.000 -0.021 0.000 1.165 56 A HN 2.675 nan 8.150 nan 0.000 0.513 57 G N 1.622 110.401 108.800 -0.034 0.000 2.249 57 G HA2 -0.145 3.815 3.960 0.000 0.000 0.273 57 G HA3 -0.145 3.815 3.960 0.000 0.000 0.273 57 G C 0.186 175.050 174.900 -0.060 0.000 1.036 57 G CA 0.176 45.249 45.100 -0.045 0.000 0.824 57 G HN 1.376 nan 8.290 nan 0.000 0.504 58 V N 0.255 120.137 119.914 -0.053 0.000 2.529 58 V HA 0.154 4.274 4.120 0.000 0.000 0.292 58 V C 1.343 177.390 176.094 -0.079 0.000 1.028 58 V CA 0.236 62.499 62.300 -0.061 0.000 1.074 58 V CB 0.946 32.745 31.823 -0.041 0.000 0.958 58 V HN 0.536 nan 8.190 nan 0.000 0.481 59 R N 4.308 124.737 120.500 -0.118 0.000 2.242 59 R HA 0.449 4.789 4.340 0.000 0.000 0.334 59 R C -1.104 175.138 176.300 -0.096 0.000 1.071 59 R CA -0.224 55.790 56.100 -0.143 0.000 0.922 59 R CB 0.663 30.794 30.300 -0.281 0.000 1.023 59 R HN 0.595 nan 8.270 nan 0.000 0.458 60 V N 4.129 124.003 119.914 -0.067 0.000 2.448 60 V HA 0.570 4.690 4.120 0.000 0.000 0.295 60 V C -0.126 175.942 176.094 -0.044 0.000 1.025 60 V CA -0.836 61.435 62.300 -0.049 0.000 0.859 60 V CB 1.527 33.324 31.823 -0.043 0.000 0.988 60 V HN 0.916 nan 8.190 nan 0.000 0.431 61 A N 3.572 126.366 122.820 -0.045 0.000 2.324 61 A HA 0.871 5.191 4.320 0.000 0.000 0.330 61 A C -0.052 177.488 177.584 -0.074 0.000 1.165 61 A CA -0.364 51.641 52.037 -0.053 0.000 0.813 61 A CB 1.624 20.591 19.000 -0.055 0.000 1.197 61 A HN 0.806 nan 8.150 nan 0.000 0.484 62 S N 0.441 116.093 115.700 -0.080 0.000 2.638 62 S HA 0.736 5.206 4.470 0.000 0.000 0.302 62 S C -0.242 174.279 174.600 -0.131 0.000 1.096 62 S CA -0.046 58.090 58.200 -0.107 0.000 0.953 62 S CB 1.316 64.467 63.200 -0.082 0.000 1.107 62 S HN 1.740 nan 8.310 nan 0.000 0.503 63 V N 0.494 120.293 119.914 -0.193 0.000 2.837 63 V HA 1.019 5.139 4.120 0.000 0.000 0.310 63 V C -0.007 176.037 176.094 -0.082 0.000 1.059 63 V CA -0.563 61.611 62.300 -0.209 0.000 1.004 63 V CB 0.744 32.208 31.823 -0.598 0.000 1.045 63 V HN 1.193 nan 8.190 nan 0.000 0.465 64 A N 1.424 124.247 122.820 0.005 0.000 2.455 64 A HA 0.797 5.117 4.320 0.000 0.000 0.300 64 A C 0.659 178.276 177.584 0.054 0.000 1.040 64 A CA -0.208 51.831 52.037 0.003 0.000 0.697 64 A CB 1.160 20.157 19.000 -0.005 0.000 1.265 64 A HN 2.698 nan 8.150 nan 0.000 0.407 65 G N 0.074 108.837 108.800 -0.062 0.000 2.305 65 G HA2 -0.187 3.773 3.960 0.000 0.000 0.287 65 G HA3 -0.187 3.773 3.960 0.000 0.000 0.287 65 G C -0.202 174.809 174.900 0.186 0.000 1.036 65 G CA 0.988 46.055 45.100 -0.054 0.000 0.887 65 G HN 1.641 nan 8.290 nan 0.000 0.505 66 F N 0.652 120.592 119.950 -0.016 0.000 2.508 66 F HA 0.695 5.222 4.527 -0.000 0.000 0.325 66 F C -1.103 174.685 175.800 -0.020 0.000 1.090 66 F CA -2.110 55.899 58.000 0.015 0.000 0.945 66 F CB 1.989 40.979 39.000 -0.016 0.000 1.156 66 F HN -0.066 nan 8.300 nan 0.000 0.463 67 P HA 0.046 nan 4.420 nan 0.000 0.257 67 P C 0.779 177.843 177.300 -0.393 0.000 1.241 67 P CA 0.623 63.068 63.100 -1.093 0.000 0.816 67 P CB 0.344 31.329 31.700 -1.192 0.000 1.150 68 S N -0.620 114.982 115.700 -0.162 0.000 2.446 68 S HA 0.189 4.659 4.470 0.000 0.000 0.225 68 S C 1.891 176.465 174.600 -0.043 0.000 1.016 68 S CA 0.962 59.106 58.200 -0.094 0.000 0.943 68 S CB -1.238 61.889 63.200 -0.122 0.000 0.786 68 S HN 0.273 nan 8.310 nan 0.000 0.508 69 G N 1.334 110.156 108.800 0.037 0.000 2.212 69 G HA2 -0.246 3.714 3.960 0.000 0.000 0.266 69 G HA3 -0.246 3.714 3.960 0.000 0.000 0.266 69 G C 0.258 175.178 174.900 0.033 0.000 0.978 69 G CA 0.450 45.596 45.100 0.077 0.000 0.632 69 G HN 0.469 nan 8.290 nan 0.000 0.537 70 K N 1.893 122.211 120.400 -0.137 0.000 2.518 70 K HA 0.306 4.626 4.320 0.000 0.000 0.244 70 K C -0.128 176.202 176.600 -0.451 0.000 1.232 70 K CA 0.022 56.174 56.287 -0.225 0.000 1.189 70 K CB -0.163 32.207 32.500 -0.217 0.000 1.737 70 K HN 0.661 nan 8.250 nan 0.000 0.333 71 H N -0.494 118.579 119.070 0.005 0.000 2.851 71 H HA 0.168 4.724 4.556 0.000 0.000 0.372 71 H C 0.095 175.432 175.328 0.016 0.000 1.158 71 H CA -1.044 55.010 56.048 0.010 0.000 1.159 71 H CB 2.217 31.987 29.762 0.014 0.000 1.757 71 H HN 0.069 nan 8.280 nan 0.000 0.546 72 V N 0.918 120.907 119.914 0.127 0.000 2.999 72 V HA 0.013 4.133 4.120 0.000 0.000 0.307 72 V C 1.062 177.210 176.094 0.090 0.000 1.084 72 V CA 0.035 62.385 62.300 0.082 0.000 1.155 72 V CB 0.971 32.830 31.823 0.059 0.000 0.975 72 V HN 0.855 nan 8.190 nan 0.000 0.490 73 S N 3.183 118.922 115.700 0.065 0.000 2.374 73 S HA -0.167 4.303 4.470 0.000 0.000 0.227 73 S C 2.117 176.752 174.600 0.057 0.000 1.037 73 S CA 1.737 59.972 58.200 0.058 0.000 1.024 73 S CB -0.683 62.542 63.200 0.043 0.000 0.861 73 S HN 1.310 nan 8.310 nan 0.000 0.456 74 A N 0.878 123.731 122.820 0.054 0.000 1.978 74 A HA -0.047 4.273 4.320 0.000 0.000 0.220 74 A C 2.299 179.937 177.584 0.089 0.000 1.170 74 A CA 1.439 53.510 52.037 0.055 0.000 0.636 74 A CB -0.694 18.330 19.000 0.040 0.000 0.810 74 A HN 0.371 nan 8.150 nan 0.000 0.448 75 V N -0.067 119.902 119.914 0.092 0.000 2.407 75 V HA -0.205 3.915 4.120 0.000 0.000 0.245 75 V C 2.382 178.501 176.094 0.042 0.000 1.041 75 V CA 2.111 64.467 62.300 0.094 0.000 1.040 75 V CB -0.563 31.316 31.823 0.093 0.000 0.671 75 V HN 0.533 nan 8.190 nan 0.000 0.455 76 K N 0.545 120.966 120.400 0.036 0.000 2.057 76 K HA -0.123 4.197 4.320 0.000 0.000 0.207 76 K C 2.311 178.927 176.600 0.027 0.000 1.049 76 K CA 1.502 57.792 56.287 0.005 0.000 0.931 76 K CB -0.409 32.114 32.500 0.038 0.000 0.714 76 K HN 0.459 nan 8.250 nan 0.000 0.440 77 A N 1.108 123.961 122.820 0.056 0.000 1.877 77 A HA -0.228 4.092 4.320 0.000 0.000 0.216 77 A C 2.007 179.653 177.584 0.103 0.000 1.186 77 A CA 1.596 53.671 52.037 0.062 0.000 0.620 77 A CB -0.906 18.126 19.000 0.052 0.000 0.822 77 A HN 0.458 nan 8.150 nan 0.000 0.443 78 H N -0.814 118.251 119.070 -0.008 0.000 2.319 78 H HA -0.187 4.369 4.556 0.000 0.000 0.299 78 H C 2.197 177.513 175.328 -0.020 0.000 1.092 78 H CA 1.634 57.675 56.048 -0.011 0.000 1.302 78 H CB 0.035 29.791 29.762 -0.010 0.000 1.373 78 H HN 0.667 nan 8.280 nan 0.000 0.497 79 E N 0.311 120.499 120.200 -0.020 0.000 2.031 79 E HA -0.185 4.165 4.350 0.000 0.000 0.193 79 E C 2.379 178.951 176.600 -0.046 0.000 0.994 79 E CA 1.156 57.487 56.400 -0.114 0.000 0.800 79 E CB -0.225 29.395 29.700 -0.132 0.000 0.752 79 E HN 0.546 nan 8.360 nan 0.000 0.447 80 A N 1.144 123.957 122.820 -0.011 0.000 1.883 80 A HA -0.176 4.144 4.320 0.000 0.000 0.217 80 A C 2.446 180.039 177.584 0.015 0.000 1.186 80 A CA 2.191 54.228 52.037 0.000 0.000 0.624 80 A CB -1.061 17.947 19.000 0.013 0.000 0.822 80 A HN 0.454 nan 8.150 nan 0.000 0.444 81 A N -0.461 122.384 122.820 0.043 0.000 1.902 81 A HA -0.048 4.272 4.320 0.000 0.000 0.217 81 A C 2.184 179.796 177.584 0.046 0.000 1.181 81 A CA 1.531 53.598 52.037 0.051 0.000 0.623 81 A CB -0.634 18.410 19.000 0.074 0.000 0.818 81 A HN 0.475 nan 8.150 nan 0.000 0.443 82 L N -0.765 120.490 121.223 0.054 0.000 2.079 82 L HA -0.221 4.119 4.340 0.000 0.000 0.210 82 L C 3.095 179.962 176.870 -0.006 0.000 1.081 82 L CA 1.078 55.931 54.840 0.022 0.000 0.752 82 L CB -0.491 41.555 42.059 -0.022 0.000 0.896 82 L HN 0.454 nan 8.230 nan 0.000 0.433 83 A N -0.463 122.345 122.820 -0.019 0.000 1.877 83 A HA -0.158 4.162 4.320 0.000 0.000 0.216 83 A C 2.327 179.902 177.584 -0.015 0.000 1.186 83 A CA 1.842 53.863 52.037 -0.026 0.000 0.620 83 A CB -0.881 18.097 19.000 -0.036 0.000 0.822 83 A HN 0.176 nan 8.150 nan 0.000 0.443 84 V N -0.058 119.853 119.914 -0.005 0.000 2.343 84 V HA -0.265 3.855 4.120 0.000 0.000 0.247 84 V C 3.040 179.134 176.094 0.000 0.000 1.051 84 V CA 1.973 64.272 62.300 -0.001 0.000 1.036 84 V CB -1.209 30.618 31.823 0.007 0.000 0.654 84 V HN 0.621 nan 8.190 nan 0.000 0.451 85 A N -0.584 122.239 122.820 0.005 0.000 1.972 85 A HA -0.170 4.150 4.320 0.000 0.000 0.219 85 A C 2.309 179.893 177.584 -0.001 0.000 1.169 85 A CA 2.056 54.096 52.037 0.006 0.000 0.635 85 A CB -0.453 18.556 19.000 0.015 0.000 0.810 85 A HN 0.529 nan 8.150 nan 0.000 0.446 86 S N -1.872 113.825 115.700 -0.006 0.000 2.593 86 S HA 0.376 4.846 4.470 0.000 0.000 0.217 86 S C 1.260 175.851 174.600 -0.014 0.000 0.966 86 S CA 0.763 58.956 58.200 -0.011 0.000 0.914 86 S CB 0.292 63.482 63.200 -0.017 0.000 0.776 86 S HN 1.511 nan 8.310 nan 0.000 0.523 87 G N 0.855 109.646 108.800 -0.014 0.000 2.205 87 G HA2 -0.051 3.909 3.960 0.000 0.000 0.180 87 G HA3 -0.051 3.909 3.960 0.000 0.000 0.180 87 G C 0.097 174.985 174.900 -0.021 0.000 1.004 87 G CA -0.368 44.722 45.100 -0.017 0.000 0.670 87 G HN 0.714 nan 8.290 nan 0.000 0.496 88 A N 0.419 123.226 122.820 -0.021 0.000 2.488 88 A HA 0.768 5.088 4.320 0.000 0.000 0.249 88 A C 1.503 179.077 177.584 -0.017 0.000 1.083 88 A CA 1.186 53.208 52.037 -0.024 0.000 0.768 88 A CB 0.805 19.788 19.000 -0.028 0.000 1.017 88 A HN 1.668 nan 8.150 nan 0.000 0.496 89 A N 2.350 125.158 122.820 -0.019 0.000 2.081 89 A HA 0.280 4.600 4.320 0.000 0.000 0.214 89 A C 0.689 178.278 177.584 0.008 0.000 1.158 89 A CA 0.765 52.798 52.037 -0.007 0.000 0.724 89 A CB 0.041 19.031 19.000 -0.017 0.000 0.826 89 A HN 0.833 nan 8.150 nan 0.000 0.463 90 E N -0.809 119.389 120.200 -0.003 0.000 2.408 90 E HA 0.570 4.920 4.350 0.000 0.000 0.275 90 E C -1.742 174.847 176.600 -0.019 0.000 0.935 90 E CA -0.825 55.574 56.400 -0.002 0.000 0.775 90 E CB 1.891 31.585 29.700 -0.010 0.000 1.277 90 E HN 0.052 nan 8.360 nan 0.000 0.455 91 I N 1.826 122.388 120.570 -0.013 0.000 2.499 91 I HA 0.259 4.429 4.170 0.000 0.000 0.288 91 I C -1.214 174.894 176.117 -0.014 0.000 1.048 91 I CA -0.784 60.505 61.300 -0.017 0.000 1.062 91 I CB 1.734 39.735 38.000 0.001 0.000 1.238 91 I HN 0.466 nan 8.210 nan 0.000 0.426 92 D N 7.458 127.839 120.400 -0.031 0.000 2.454 92 D HA 0.418 5.058 4.640 0.000 0.000 0.225 92 D C 0.340 176.669 176.300 0.047 0.000 1.081 92 D CA -0.212 53.786 54.000 -0.003 0.000 0.864 92 D CB 1.025 41.803 40.800 -0.037 0.000 1.040 92 D HN 0.453 nan 8.370 nan 0.000 0.517 93 M N -0.357 119.288 119.600 0.075 0.000 2.359 93 M HA 0.643 5.123 4.480 0.000 0.000 0.322 93 M C -0.822 175.563 176.300 0.141 0.000 1.166 93 M CA -0.755 54.607 55.300 0.103 0.000 1.067 93 M CB 1.260 33.905 32.600 0.075 0.000 1.523 93 M HN -0.145 nan 8.290 nan 0.000 0.467 94 V N 3.651 123.658 119.914 0.156 0.000 2.435 94 V HA 0.426 4.546 4.120 0.000 0.000 0.290 94 V C 0.348 176.496 176.094 0.090 0.000 1.030 94 V CA -1.007 61.370 62.300 0.128 0.000 0.881 94 V CB 1.129 33.023 31.823 0.118 0.000 0.983 94 V HN 0.937 nan 8.190 nan 0.000 0.445 95 I N 0.114 120.721 120.570 0.062 0.000 3.060 95 I HA 0.342 4.512 4.170 0.000 0.000 0.285 95 I C 0.338 176.474 176.117 0.032 0.000 1.190 95 I CA -0.122 61.204 61.300 0.043 0.000 1.363 95 I CB 0.384 38.400 38.000 0.026 0.000 1.396 95 I HN 0.533 nan 8.210 nan 0.000 0.607 96 D N 3.664 124.079 120.400 0.026 0.000 2.359 96 D HA 0.115 4.755 4.640 0.000 0.000 0.250 96 D C 0.909 177.208 176.300 -0.001 0.000 1.264 96 D CA -0.133 53.873 54.000 0.011 0.000 0.911 96 D CB 1.255 42.061 40.800 0.010 0.000 1.056 96 D HN 0.480 nan 8.370 nan 0.000 0.499 97 V N 4.385 124.292 119.914 -0.012 0.000 2.358 97 V HA -0.135 3.986 4.120 0.000 0.000 0.246 97 V C 2.519 178.601 176.094 -0.020 0.000 1.047 97 V CA 2.047 64.330 62.300 -0.028 0.000 1.035 97 V CB -0.681 31.107 31.823 -0.059 0.000 0.658 97 V HN 0.713 nan 8.190 nan 0.000 0.452 98 G N -0.240 108.553 108.800 -0.011 0.000 2.442 98 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 98 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 98 G C 1.766 176.663 174.900 -0.004 0.000 1.141 98 G CA 1.149 46.246 45.100 -0.005 0.000 0.763 98 G HN 0.613 nan 8.290 nan 0.000 0.554 99 A N 1.203 124.021 122.820 -0.003 0.000 1.902 99 A HA 0.222 4.542 4.320 0.000 0.000 0.217 99 A C 2.843 180.426 177.584 -0.002 0.000 1.181 99 A CA 2.364 54.401 52.037 -0.000 0.000 0.623 99 A CB -0.842 18.160 19.000 0.003 0.000 0.818 99 A HN 0.829 nan 8.150 nan 0.000 0.443 100 A N -0.348 122.468 122.820 -0.006 0.000 1.902 100 A HA -0.042 4.278 4.320 0.000 0.000 0.217 100 A C 2.157 179.737 177.584 -0.006 0.000 1.181 100 A CA 1.557 53.589 52.037 -0.009 0.000 0.623 100 A CB -0.605 18.385 19.000 -0.016 0.000 0.818 100 A HN 0.475 nan 8.150 nan 0.000 0.443 101 L N -0.861 120.358 121.223 -0.006 0.000 2.141 101 L HA -0.105 4.235 4.340 0.000 0.000 0.209 101 L C 2.857 179.730 176.870 0.005 0.000 1.094 101 L CA 0.861 55.701 54.840 -0.001 0.000 0.763 101 L CB -0.387 41.671 42.059 -0.002 0.000 0.908 101 L HN 0.400 nan 8.230 nan 0.000 0.437 102 A N -0.279 122.543 122.820 0.004 0.000 2.209 102 A HA 0.157 4.477 4.320 0.000 0.000 0.212 102 A C 1.833 179.422 177.584 0.008 0.000 1.158 102 A CA 0.954 52.995 52.037 0.006 0.000 0.742 102 A CB -0.634 18.369 19.000 0.004 0.000 0.790 102 A HN 0.551 nan 8.150 nan 0.000 0.472 103 G N -0.532 108.272 108.800 0.007 0.000 2.141 103 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 103 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 103 G C 0.076 174.980 174.900 0.006 0.000 0.982 103 G CA 0.424 45.530 45.100 0.009 0.000 0.662 103 G HN 0.605 nan 8.290 nan 0.000 0.527 104 D N 1.012 121.414 120.400 0.004 0.000 2.713 104 D HA 0.332 4.972 4.640 0.000 0.000 0.229 104 D C 1.884 178.185 176.300 0.002 0.000 1.136 104 D CA -0.650 53.352 54.000 0.004 0.000 1.010 104 D CB -0.303 40.500 40.800 0.004 0.000 1.084 104 D HN 0.090 nan 8.370 nan 0.000 0.495 105 L N 1.069 122.291 121.223 -0.001 0.000 2.141 105 L HA -0.077 4.263 4.340 0.000 0.000 0.209 105 L C 1.726 178.595 176.870 -0.001 0.000 1.094 105 L CA 1.136 55.973 54.840 -0.005 0.000 0.763 105 L CB -0.790 41.261 42.059 -0.013 0.000 0.908 105 L HN 0.352 nan 8.230 nan 0.000 0.437 106 D N 0.042 120.443 120.400 0.002 0.000 2.123 106 D HA -0.165 4.475 4.640 0.000 0.000 0.196 106 D C 2.141 178.444 176.300 0.006 0.000 0.992 106 D CA 1.532 55.535 54.000 0.004 0.000 0.833 106 D CB 0.008 40.811 40.800 0.005 0.000 0.954 106 D HN 0.256 nan 8.370 nan 0.000 0.455 107 G N -0.231 108.573 108.800 0.007 0.000 2.402 107 G HA2 -0.174 3.787 3.960 0.000 0.000 0.216 107 G HA3 -0.174 3.787 3.960 0.000 0.000 0.216 107 G C 1.876 176.783 174.900 0.012 0.000 1.162 107 G CA 0.936 46.042 45.100 0.010 0.000 0.777 107 G HN 0.304 nan 8.290 nan 0.000 0.539 108 V N 0.883 120.802 119.914 0.009 0.000 2.261 108 V HA -0.146 3.974 4.120 0.000 0.000 0.246 108 V C 2.878 178.980 176.094 0.014 0.000 1.047 108 V CA 1.904 64.210 62.300 0.011 0.000 1.015 108 V CB -0.463 31.363 31.823 0.005 0.000 0.642 108 V HN 0.289 nan 8.190 nan 0.000 0.446 109 R N 0.492 120.998 120.500 0.009 0.000 2.091 109 R HA -0.179 4.161 4.340 0.000 0.000 0.238 109 R C 2.212 178.521 176.300 0.014 0.000 1.136 109 R CA 2.031 58.137 56.100 0.010 0.000 0.959 109 R CB -0.657 29.646 30.300 0.005 0.000 0.856 109 R HN 0.499 nan 8.270 nan 0.000 0.437 110 A N 0.433 123.262 122.820 0.014 0.000 1.969 110 A HA -0.169 4.151 4.320 0.000 0.000 0.218 110 A C 1.842 179.439 177.584 0.021 0.000 1.169 110 A CA 1.696 53.743 52.037 0.016 0.000 0.635 110 A CB -0.488 18.520 19.000 0.014 0.000 0.810 110 A HN 0.463 nan 8.150 nan 0.000 0.445 111 D N 0.034 120.449 120.400 0.024 0.000 2.117 111 D HA -0.105 4.535 4.640 0.000 0.000 0.198 111 D C 1.678 177.999 176.300 0.034 0.000 0.982 111 D CA 1.378 55.397 54.000 0.031 0.000 0.828 111 D CB -0.208 40.612 40.800 0.034 0.000 0.967 111 D HN 0.476 nan 8.370 nan 0.000 0.464 112 I N 0.322 120.911 120.570 0.032 0.000 2.315 112 I HA -0.152 4.018 4.170 0.000 0.000 0.248 112 I C 2.456 178.592 176.117 0.031 0.000 1.117 112 I CA 0.934 62.255 61.300 0.035 0.000 1.404 112 I CB -0.303 37.717 38.000 0.033 0.000 1.071 112 I HN 0.028 nan 8.210 nan 0.000 0.419 113 A N 0.855 123.690 122.820 0.025 0.000 1.972 113 A HA -0.109 4.211 4.320 0.000 0.000 0.219 113 A C 2.557 180.155 177.584 0.023 0.000 1.169 113 A CA 1.682 53.732 52.037 0.022 0.000 0.635 113 A CB -0.720 18.291 19.000 0.017 0.000 0.810 113 A HN 0.415 nan 8.150 nan 0.000 0.446 114 A N -0.429 122.406 122.820 0.025 0.000 1.877 114 A HA -0.031 4.289 4.320 0.000 0.000 0.216 114 A C 2.217 179.818 177.584 0.029 0.000 1.186 114 A CA 1.896 53.948 52.037 0.026 0.000 0.620 114 A CB -0.947 18.070 19.000 0.028 0.000 0.822 114 A HN 0.413 nan 8.150 nan 0.000 0.443 115 V N 0.102 120.036 119.914 0.033 0.000 2.358 115 V HA -0.224 3.896 4.120 0.000 0.000 0.246 115 V C 2.628 178.742 176.094 0.033 0.000 1.047 115 V CA 2.266 64.587 62.300 0.035 0.000 1.035 115 V CB -0.899 30.947 31.823 0.039 0.000 0.658 115 V HN 0.674 nan 8.190 nan 0.000 0.452 116 R N 1.593 122.112 120.500 0.033 0.000 2.096 116 R HA -0.140 4.200 4.340 0.000 0.000 0.240 116 R C 2.177 178.493 176.300 0.026 0.000 1.139 116 R CA 2.154 58.273 56.100 0.031 0.000 0.952 116 R CB -1.245 29.073 30.300 0.030 0.000 0.854 116 R HN 0.445 nan 8.270 nan 0.000 0.436 117 G N -1.108 107.705 108.800 0.023 0.000 2.471 117 G HA2 -0.108 3.852 3.960 0.000 0.000 0.219 117 G HA3 -0.108 3.852 3.960 0.000 0.000 0.219 117 G C 1.368 176.279 174.900 0.018 0.000 1.125 117 G CA 0.570 45.681 45.100 0.018 0.000 0.775 117 G HN 0.493 nan 8.290 nan 0.000 0.548 118 A N -0.003 122.830 122.820 0.022 0.000 2.030 118 A HA 0.383 4.703 4.320 0.000 0.000 0.215 118 A C 1.300 178.898 177.584 0.023 0.000 1.164 118 A CA 1.249 53.300 52.037 0.022 0.000 0.697 118 A CB 0.115 19.133 19.000 0.030 0.000 0.827 118 A HN 0.827 nan 8.150 nan 0.000 0.457 119 V N -3.186 116.743 119.914 0.024 0.000 2.361 119 V HA 0.637 4.757 4.120 0.000 0.000 0.252 119 V C 0.824 176.933 176.094 0.025 0.000 0.986 119 V CA 0.011 62.325 62.300 0.024 0.000 1.033 119 V CB -0.211 31.626 31.823 0.024 0.000 1.282 119 V HN 0.197 nan 8.190 nan 0.000 0.514 120 G N 1.929 110.742 108.800 0.022 0.000 2.511 120 G HA2 0.089 4.049 3.960 0.000 0.000 0.217 120 G HA3 0.089 4.049 3.960 0.000 0.000 0.217 120 G C 1.217 176.132 174.900 0.024 0.000 1.133 120 G CA 0.887 46.000 45.100 0.023 0.000 0.792 120 G HN 0.870 nan 8.290 nan 0.000 0.539 121 G N 0.766 109.579 108.800 0.022 0.000 2.430 121 G HA2 0.309 4.269 3.960 0.000 0.000 0.216 121 G HA3 0.309 4.269 3.960 0.000 0.000 0.216 121 G C 1.009 175.928 174.900 0.032 0.000 1.146 121 G CA 0.871 45.985 45.100 0.024 0.000 0.793 121 G HN 0.677 nan 8.290 nan 0.000 0.537 122 A N -0.155 122.684 122.820 0.032 0.000 2.406 122 A HA 0.514 4.834 4.320 0.000 0.000 0.243 122 A C 0.153 177.770 177.584 0.056 0.000 1.082 122 A CA -0.305 51.754 52.037 0.037 0.000 0.786 122 A CB 0.665 19.681 19.000 0.027 0.000 1.029 122 A HN 0.282 nan 8.150 nan 0.000 0.495 123 V N 1.979 121.934 119.914 0.068 0.000 2.508 123 V HA 0.221 4.341 4.120 0.000 0.000 0.281 123 V C -0.030 176.116 176.094 0.086 0.000 1.041 123 V CA 0.004 62.367 62.300 0.104 0.000 1.016 123 V CB 0.578 32.478 31.823 0.128 0.000 0.984 123 V HN 0.676 nan 8.190 nan 0.000 0.478 124 L N 7.379 128.670 121.223 0.113 0.000 2.305 124 L HA 0.549 4.889 4.340 0.000 0.000 0.284 124 L C -0.187 176.769 176.870 0.143 0.000 1.013 124 L CA -0.065 54.831 54.840 0.095 0.000 0.819 124 L CB 1.122 43.227 42.059 0.077 0.000 1.227 124 L HN 0.568 nan 8.230 nan 0.000 0.417 125 K N 4.821 125.282 120.400 0.102 0.000 2.221 125 K HA 0.646 4.966 4.320 0.000 0.000 0.258 125 K C -1.328 175.336 176.600 0.105 0.000 0.944 125 K CA -0.941 55.426 56.287 0.134 0.000 0.823 125 K CB 2.509 35.025 32.500 0.026 0.000 1.113 125 K HN 0.353 nan 8.250 nan 0.000 0.431 126 V N 4.456 124.442 119.914 0.120 0.000 2.357 126 V HA 0.290 4.410 4.120 0.000 0.000 0.284 126 V C 0.058 176.209 176.094 0.095 0.000 1.018 126 V CA -0.811 61.546 62.300 0.095 0.000 0.841 126 V CB 0.960 32.829 31.823 0.076 0.000 0.991 126 V HN 0.664 nan 8.190 nan 0.000 0.437 127 I N 5.651 126.281 120.570 0.100 0.000 2.436 127 I HA 0.087 4.257 4.170 0.000 0.000 0.289 127 I C 1.196 177.352 176.117 0.065 0.000 1.083 127 I CA 0.051 61.412 61.300 0.101 0.000 1.372 127 I CB 1.399 39.488 38.000 0.149 0.000 1.408 127 I HN 0.626 nan 8.210 nan 0.000 0.516 128 V N 2.020 121.961 119.914 0.045 0.000 3.650 128 V HA 0.165 4.285 4.120 0.000 0.000 0.271 128 V C 0.813 176.898 176.094 -0.014 0.000 1.281 128 V CA 0.017 62.326 62.300 0.016 0.000 1.120 128 V CB -0.673 31.157 31.823 0.012 0.000 0.856 128 V HN 0.913 nan 8.190 nan 0.000 0.443 129 E N 1.784 121.977 120.200 -0.012 0.000 2.222 129 E HA -0.237 4.113 4.350 0.000 0.000 0.189 129 E C 1.302 177.857 176.600 -0.075 0.000 1.415 129 E CA 0.689 57.052 56.400 -0.061 0.000 0.689 129 E CB -1.429 28.186 29.700 -0.141 0.000 1.107 129 E HN 1.033 nan 8.360 nan 0.000 0.350 130 S N -1.171 114.510 115.700 -0.031 0.000 2.383 130 S HA -0.289 4.181 4.470 0.000 0.000 0.229 130 S C 1.952 176.533 174.600 -0.031 0.000 1.030 130 S CA 1.325 59.511 58.200 -0.024 0.000 1.002 130 S CB -0.448 62.750 63.200 -0.003 0.000 0.829 130 S HN 0.673 nan 8.310 nan 0.000 0.467 131 S N 2.293 117.974 115.700 -0.031 0.000 2.423 131 S HA 0.214 4.684 4.470 0.000 0.000 0.231 131 S C 1.973 176.550 174.600 -0.038 0.000 1.014 131 S CA 0.597 58.788 58.200 -0.015 0.000 0.965 131 S CB -0.695 62.515 63.200 0.016 0.000 0.785 131 S HN 0.774 nan 8.310 nan 0.000 0.495 132 A N 1.998 124.739 122.820 -0.132 0.000 1.903 132 A HA 0.336 4.656 4.320 0.000 0.000 0.213 132 A C 2.263 179.787 177.584 -0.101 0.000 1.185 132 A CA 0.825 52.741 52.037 -0.200 0.000 0.628 132 A CB -0.700 17.964 19.000 -0.560 0.000 0.830 132 A HN 0.493 nan 8.150 nan 0.000 0.446 133 L N -0.500 120.672 121.223 -0.085 0.000 2.046 133 L HA -0.156 4.184 4.340 0.000 0.000 0.208 133 L C 2.461 179.319 176.870 -0.019 0.000 1.077 133 L CA 1.040 55.853 54.840 -0.044 0.000 0.747 133 L CB -0.558 41.478 42.059 -0.037 0.000 0.896 133 L HN 0.354 nan 8.230 nan 0.000 0.432 134 L N -0.612 120.601 121.223 -0.015 0.000 2.179 134 L HA -0.070 4.270 4.340 0.000 0.000 0.208 134 L C 2.788 179.661 176.870 0.005 0.000 1.096 134 L CA 0.806 55.646 54.840 -0.000 0.000 0.779 134 L CB -0.565 41.495 42.059 0.002 0.000 0.922 134 L HN 0.194 nan 8.230 nan 0.000 0.443 135 A N -0.194 122.629 122.820 0.005 0.000 1.968 135 A HA -0.016 4.304 4.320 0.000 0.000 0.217 135 A C 2.080 179.674 177.584 0.016 0.000 1.169 135 A CA 1.120 53.166 52.037 0.015 0.000 0.638 135 A CB -0.241 18.776 19.000 0.029 0.000 0.812 135 A HN 0.390 nan 8.150 nan 0.000 0.446 136 L N -2.519 118.711 121.223 0.011 0.000 2.609 136 L HA 0.354 4.694 4.340 0.000 0.000 0.230 136 L C 1.675 178.552 176.870 0.011 0.000 1.087 136 L CA 0.471 55.319 54.840 0.014 0.000 0.874 136 L CB 0.104 42.172 42.059 0.014 0.000 1.114 136 L HN 0.435 nan 8.230 nan 0.000 0.488 137 A N -0.041 122.785 122.820 0.010 0.000 2.905 137 A HA 0.576 4.896 4.320 0.000 0.000 0.193 137 A C -1.236 176.362 177.584 0.023 0.000 1.268 137 A CA 0.313 52.360 52.037 0.017 0.000 1.416 137 A CB 0.396 19.406 19.000 0.016 0.000 1.753 137 A HN 0.204 nan 8.150 nan 0.000 0.583 138 D N -2.402 118.017 120.400 0.033 0.000 2.692 138 D HA 0.232 4.872 4.640 0.000 0.000 0.303 138 D C -0.045 176.285 176.300 0.051 0.000 1.278 138 D CA -0.168 53.857 54.000 0.042 0.000 0.852 138 D CB -0.091 40.741 40.800 0.053 0.000 1.375 138 D HN 0.313 nan 8.370 nan 0.000 0.453 139 E N -0.888 119.345 120.200 0.056 0.000 2.085 139 E HA -0.273 4.077 4.350 0.000 0.000 0.194 139 E C 1.527 178.173 176.600 0.077 0.000 0.994 139 E CA 1.074 57.505 56.400 0.053 0.000 0.801 139 E CB -0.284 29.445 29.700 0.049 0.000 0.743 139 E HN 0.499 nan 8.360 nan 0.000 0.453 140 H N 0.528 119.596 119.070 -0.002 0.000 2.387 140 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 140 H C 1.794 177.121 175.328 -0.002 0.000 1.099 140 H CA 1.731 57.778 56.048 -0.002 0.000 1.315 140 H CB 0.341 30.102 29.762 -0.002 0.000 1.380 140 H HN 0.087 nan 8.280 nan 0.000 0.513 141 T N 1.551 116.113 114.554 0.012 0.000 2.777 141 T HA -0.132 4.218 4.350 0.000 0.000 0.266 141 T C 2.091 176.754 174.700 -0.062 0.000 1.040 141 T CA 0.913 62.988 62.100 -0.042 0.000 1.141 141 T CB -0.354 68.518 68.868 0.007 0.000 0.868 141 T HN 0.145 nan 8.240 nan 0.000 0.444 142 L N 1.541 122.743 121.223 -0.035 0.000 2.042 142 L HA -0.043 4.297 4.340 0.000 0.000 0.210 142 L C 2.385 179.226 176.870 -0.050 0.000 1.076 142 L CA 1.564 56.385 54.840 -0.032 0.000 0.749 142 L CB -0.836 41.215 42.059 -0.013 0.000 0.893 142 L HN 0.086 nan 8.230 nan 0.000 0.432 143 V N -0.166 119.704 119.914 -0.073 0.000 2.358 143 V HA -0.243 3.877 4.120 0.000 0.000 0.246 143 V C 2.723 178.749 176.094 -0.113 0.000 1.047 143 V CA 1.875 64.124 62.300 -0.084 0.000 1.035 143 V CB -0.689 31.083 31.823 -0.084 0.000 0.658 143 V HN 0.447 nan 8.190 nan 0.000 0.452 144 R N -0.373 120.021 120.500 -0.176 0.000 2.081 144 R HA -0.118 4.222 4.340 0.000 0.000 0.235 144 R C 2.260 178.511 176.300 -0.082 0.000 1.131 144 R CA 1.441 57.447 56.100 -0.157 0.000 0.960 144 R CB -0.554 29.624 30.300 -0.202 0.000 0.856 144 R HN 0.407 nan 8.270 nan 0.000 0.436 145 V N 0.402 120.277 119.914 -0.064 0.000 2.343 145 V HA -0.302 3.818 4.120 0.000 0.000 0.247 145 V C 2.478 178.559 176.094 -0.022 0.000 1.051 145 V CA 1.575 63.854 62.300 -0.034 0.000 1.036 145 V CB -0.429 31.379 31.823 -0.025 0.000 0.654 145 V HN 0.470 nan 8.190 nan 0.000 0.451 146 C N -0.314 118.970 119.300 -0.026 0.000 2.413 146 C HA -0.171 4.289 4.460 0.000 0.000 0.277 146 C C 2.924 177.903 174.990 -0.018 0.000 1.265 146 C CA 1.500 60.508 59.018 -0.015 0.000 1.752 146 C CB -1.195 26.535 27.740 -0.017 0.000 1.998 146 C HN 0.583 nan 8.230 nan 0.000 0.489 147 R N 1.258 121.740 120.500 -0.031 0.000 2.081 147 R HA -0.109 4.231 4.340 0.000 0.000 0.235 147 R C 2.250 178.539 176.300 -0.017 0.000 1.131 147 R CA 1.724 57.808 56.100 -0.027 0.000 0.960 147 R CB -0.434 29.843 30.300 -0.038 0.000 0.856 147 R HN 0.450 nan 8.270 nan 0.000 0.436 148 A N 0.984 123.793 122.820 -0.018 0.000 1.908 148 A HA -0.149 4.171 4.320 0.000 0.000 0.218 148 A C 2.413 179.999 177.584 0.002 0.000 1.181 148 A CA 1.841 53.873 52.037 -0.008 0.000 0.627 148 A CB -0.897 18.098 19.000 -0.008 0.000 0.818 148 A HN 0.575 nan 8.150 nan 0.000 0.445 149 A N -0.426 122.397 122.820 0.006 0.000 1.883 149 A HA -0.216 4.104 4.320 0.000 0.000 0.217 149 A C 2.060 179.652 177.584 0.013 0.000 1.186 149 A CA 1.966 54.013 52.037 0.017 0.000 0.624 149 A CB -0.596 18.419 19.000 0.027 0.000 0.822 149 A HN 0.701 nan 8.150 nan 0.000 0.444 150 E N -0.292 119.909 120.200 0.002 0.000 2.031 150 E HA -0.238 4.112 4.350 0.000 0.000 0.193 150 E C 1.297 177.896 176.600 -0.001 0.000 0.994 150 E CA 1.390 57.788 56.400 -0.004 0.000 0.800 150 E CB -0.169 29.523 29.700 -0.013 0.000 0.752 150 E HN 0.503 nan 8.360 nan 0.000 0.447 151 D N -0.035 120.364 120.400 -0.002 0.000 2.221 151 D HA -0.132 4.508 4.640 0.000 0.000 0.204 151 D C 1.398 177.701 176.300 0.005 0.000 0.982 151 D CA 1.228 55.228 54.000 0.000 0.000 0.857 151 D CB -0.120 40.679 40.800 -0.002 0.000 0.934 151 D HN 0.295 nan 8.370 nan 0.000 0.475 152 A N -0.745 122.081 122.820 0.009 0.000 2.251 152 A HA 0.464 4.784 4.320 0.000 0.000 0.209 152 A C 1.723 179.318 177.584 0.018 0.000 1.187 152 A CA 0.932 52.977 52.037 0.014 0.000 0.823 152 A CB 0.059 19.070 19.000 0.018 0.000 0.846 152 A HN 0.230 nan 8.150 nan 0.000 0.486 153 G N -1.853 106.957 108.800 0.017 0.000 2.144 153 G HA2 0.137 4.097 3.960 0.000 0.000 0.218 153 G HA3 0.137 4.097 3.960 0.000 0.000 0.218 153 G C 0.463 175.381 174.900 0.030 0.000 0.988 153 G CA 0.160 45.272 45.100 0.019 0.000 0.659 153 G HN 1.525 nan 8.290 nan 0.000 0.522 154 A N 0.034 122.876 122.820 0.036 0.000 2.507 154 A HA 0.496 4.816 4.320 0.000 0.000 0.235 154 A C 1.182 178.799 177.584 0.056 0.000 1.070 154 A CA 1.026 53.098 52.037 0.058 0.000 0.768 154 A CB 0.286 19.326 19.000 0.066 0.000 1.011 154 A HN 0.269 nan 8.150 nan 0.000 0.502 155 D N -0.275 120.190 120.400 0.108 0.000 2.355 155 D HA 0.183 4.823 4.640 0.000 0.000 0.206 155 D C -0.551 175.765 176.300 0.025 0.000 1.010 155 D CA 1.112 55.169 54.000 0.096 0.000 0.875 155 D CB 0.252 41.176 40.800 0.207 0.000 0.966 155 D HN 0.478 nan 8.370 nan 0.000 0.512 156 F N 0.508 120.468 119.950 0.017 0.000 2.588 156 F HA 0.248 4.775 4.527 0.000 0.000 0.310 156 F C -0.208 175.603 175.800 0.018 0.000 1.082 156 F CA -1.330 56.680 58.000 0.017 0.000 0.929 156 F CB 2.175 41.188 39.000 0.021 0.000 1.254 156 F HN -0.356 nan 8.300 nan 0.000 0.455 157 V N 0.539 120.561 119.914 0.180 0.000 2.630 157 V HA 0.713 4.833 4.120 0.000 0.000 0.305 157 V C -0.927 175.270 176.094 0.171 0.000 1.046 157 V CA -0.810 61.572 62.300 0.138 0.000 0.934 157 V CB 1.636 33.498 31.823 0.066 0.000 1.003 157 V HN 0.816 nan 8.190 nan 0.000 0.451 158 K N 1.836 122.314 120.400 0.129 0.000 2.468 158 K HA 0.475 4.795 4.320 0.000 0.000 0.252 158 K C 0.966 177.617 176.600 0.084 0.000 0.932 158 K CA 0.087 56.444 56.287 0.116 0.000 0.794 158 K CB 2.441 35.005 32.500 0.107 0.000 1.241 158 K HN 0.976 nan 8.250 nan 0.000 0.428 159 T N -0.617 113.980 114.554 0.071 0.000 2.701 159 T HA 0.025 4.375 4.350 0.000 0.000 0.263 159 T C 0.478 175.209 174.700 0.052 0.000 1.040 159 T CA 0.705 62.835 62.100 0.050 0.000 1.147 159 T CB -0.104 68.787 68.868 0.039 0.000 0.865 159 T HN 0.369 nan 8.240 nan 0.000 0.426 160 S N -0.015 115.731 115.700 0.076 0.000 2.550 160 S HA 0.477 4.947 4.470 0.000 0.000 0.270 160 S C 0.926 175.620 174.600 0.157 0.000 1.145 160 S CA -0.286 57.966 58.200 0.086 0.000 0.852 160 S CB 1.936 65.173 63.200 0.062 0.000 1.119 160 S HN 0.573 nan 8.310 nan 0.000 0.465 161 T N -1.192 113.467 114.554 0.174 0.000 2.985 161 T HA 0.282 4.632 4.350 0.000 0.000 0.266 161 T C 1.556 176.447 174.700 0.319 0.000 1.076 161 T CA 1.075 63.358 62.100 0.305 0.000 1.135 161 T CB -0.515 68.384 68.868 0.051 0.000 0.890 161 T HN 1.808 nan 8.240 nan 0.000 0.480 162 G N 0.515 109.378 108.800 0.105 0.000 2.179 162 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 162 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 162 G C 0.400 175.087 174.900 -0.356 0.000 0.977 162 G CA 0.270 45.298 45.100 -0.121 0.000 0.641 162 G HN 0.564 nan 8.290 nan 0.000 0.533 163 F N -0.472 119.493 119.950 0.026 0.000 2.706 163 F HA 0.383 4.910 4.527 -0.000 0.000 0.313 163 F C 1.065 176.855 175.800 -0.016 0.000 1.096 163 F CA -0.446 57.546 58.000 -0.014 0.000 1.219 163 F CB 0.390 39.341 39.000 -0.082 0.000 1.051 163 F HN 0.276 nan 8.300 nan 0.000 0.568 164 H N 2.840 121.957 119.070 0.079 0.000 2.548 164 H HA 0.212 4.768 4.556 0.000 0.000 0.331 164 H C -1.532 173.807 175.328 0.018 0.000 1.093 164 H CA -1.874 54.196 56.048 0.037 0.000 1.367 164 H CB 1.334 31.107 29.762 0.017 0.000 1.455 164 H HN -0.217 nan 8.280 nan 0.000 0.519 165 P HA -0.143 nan 4.420 nan 0.000 0.226 165 P C 1.127 178.439 177.300 0.020 0.000 1.153 165 P CA 1.087 64.118 63.100 -0.114 0.000 0.777 165 P CB 0.186 31.780 31.700 -0.177 0.000 0.794 166 S N -1.398 114.418 115.700 0.193 0.000 2.474 166 S HA 0.187 4.657 4.470 0.000 0.000 0.235 166 S C 1.270 175.937 174.600 0.112 0.000 0.997 166 S CA 0.797 59.110 58.200 0.188 0.000 0.949 166 S CB -1.041 62.318 63.200 0.266 0.000 0.766 166 S HN 0.435 nan 8.310 nan 0.000 0.517 167 G N -0.338 108.527 108.800 0.109 0.000 2.384 167 G HA2 0.343 4.303 3.960 0.000 0.000 0.200 167 G HA3 0.343 4.303 3.960 0.000 0.000 0.200 167 G C -0.010 174.918 174.900 0.047 0.000 1.205 167 G CA -0.332 44.800 45.100 0.052 0.000 1.116 167 G HN 1.179 nan 8.290 nan 0.000 0.547 168 G N -0.802 108.012 108.800 0.023 0.000 3.252 168 G HA2 0.839 4.799 3.960 0.000 0.000 0.181 168 G HA3 0.839 4.799 3.960 0.000 0.000 0.181 168 G C 0.498 175.407 174.900 0.016 0.000 1.187 168 G CA 0.801 45.913 45.100 0.019 0.000 0.886 168 G HN 2.174 nan 8.290 nan 0.000 0.615 169 A N -0.125 122.704 122.820 0.014 0.000 2.511 169 A HA 0.518 4.838 4.320 0.000 0.000 0.242 169 A C 0.754 178.342 177.584 0.006 0.000 1.069 169 A CA 0.837 52.881 52.037 0.012 0.000 0.763 169 A CB -0.284 18.723 19.000 0.011 0.000 1.001 169 A HN 1.763 nan 8.150 nan 0.000 0.498 170 S N 0.914 116.617 115.700 0.005 0.000 2.600 170 S HA 0.496 4.966 4.470 0.000 0.000 0.300 170 S C 0.870 175.469 174.600 -0.001 0.000 1.087 170 S CA -0.149 58.052 58.200 0.001 0.000 0.965 170 S CB 1.274 64.476 63.200 0.003 0.000 1.089 170 S HN 1.755 nan 8.310 nan 0.000 0.496 171 V N -0.328 119.583 119.914 -0.005 0.000 2.515 171 V HA -0.011 4.109 4.120 0.000 0.000 0.250 171 V C 2.510 178.601 176.094 -0.005 0.000 1.058 171 V CA 1.826 64.122 62.300 -0.008 0.000 1.064 171 V CB -1.226 30.590 31.823 -0.011 0.000 0.675 171 V HN 0.900 nan 8.190 nan 0.000 0.461 172 R N 1.886 122.385 120.500 -0.002 0.000 2.081 172 R HA 0.026 4.366 4.340 0.000 0.000 0.235 172 R C 2.222 178.523 176.300 0.002 0.000 1.131 172 R CA 2.130 58.231 56.100 0.000 0.000 0.960 172 R CB -1.302 29.000 30.300 0.002 0.000 0.856 172 R HN 0.567 nan 8.270 nan 0.000 0.436 173 A N -0.328 122.494 122.820 0.003 0.000 1.877 173 A HA -0.087 4.233 4.320 0.000 0.000 0.216 173 A C 2.352 179.939 177.584 0.005 0.000 1.186 173 A CA 1.762 53.802 52.037 0.004 0.000 0.620 173 A CB -0.774 18.230 19.000 0.006 0.000 0.822 173 A HN 0.178 nan 8.150 nan 0.000 0.443 174 V N -0.047 119.869 119.914 0.004 0.000 2.295 174 V HA -0.264 3.856 4.120 0.000 0.000 0.246 174 V C 3.079 179.172 176.094 -0.000 0.000 1.049 174 V CA 1.997 64.299 62.300 0.004 0.000 1.024 174 V CB -1.335 30.488 31.823 0.000 0.000 0.648 174 V HN 0.625 nan 8.190 nan 0.000 0.447 175 A N -0.274 122.544 122.820 -0.003 0.000 1.883 175 A HA -0.204 4.116 4.320 0.000 0.000 0.217 175 A C 2.245 179.828 177.584 -0.002 0.000 1.186 175 A CA 2.039 54.073 52.037 -0.005 0.000 0.624 175 A CB -0.613 18.384 19.000 -0.004 0.000 0.822 175 A HN 0.496 nan 8.150 nan 0.000 0.444 176 L N -1.441 119.782 121.223 0.001 0.000 2.017 176 L HA -0.231 4.109 4.340 0.000 0.000 0.208 176 L C 2.917 179.786 176.870 -0.002 0.000 1.073 176 L CA 1.778 56.620 54.840 0.002 0.000 0.745 176 L CB -0.445 41.617 42.059 0.005 0.000 0.894 176 L HN 0.441 nan 8.230 nan 0.000 0.432 177 M N -0.983 118.616 119.600 -0.000 0.000 2.132 177 M HA -0.162 4.318 4.480 0.000 0.000 0.263 177 M C 2.480 178.776 176.300 -0.007 0.000 1.065 177 M CA 1.772 57.072 55.300 -0.001 0.000 1.122 177 M CB -0.447 32.158 32.600 0.009 0.000 1.365 177 M HN 0.300 nan 8.290 nan 0.000 0.411 178 A N 0.661 123.476 122.820 -0.007 0.000 1.902 178 A HA -0.159 4.161 4.320 0.000 0.000 0.217 178 A C 2.171 179.745 177.584 -0.017 0.000 1.181 178 A CA 2.279 54.306 52.037 -0.015 0.000 0.623 178 A CB -1.290 17.702 19.000 -0.014 0.000 0.818 178 A HN 0.521 nan 8.150 nan 0.000 0.443 179 E N -0.342 119.851 120.200 -0.011 0.000 2.110 179 E HA 0.028 4.378 4.350 0.000 0.000 0.193 179 E C 2.239 178.832 176.600 -0.011 0.000 0.988 179 E CA 1.941 58.335 56.400 -0.010 0.000 0.804 179 E CB -1.098 28.599 29.700 -0.004 0.000 0.745 179 E HN 1.000 nan 8.360 nan 0.000 0.458 180 A N 0.555 123.368 122.820 -0.012 0.000 1.969 180 A HA 0.095 4.415 4.320 0.000 0.000 0.218 180 A C 2.695 180.266 177.584 -0.021 0.000 1.169 180 A CA 2.417 54.445 52.037 -0.016 0.000 0.635 180 A CB -0.441 18.548 19.000 -0.018 0.000 0.810 180 A HN 1.099 nan 8.150 nan 0.000 0.445 181 V N -3.921 115.977 119.914 -0.026 0.000 3.471 181 V HA 0.470 4.590 4.120 0.000 0.000 0.258 181 V C 1.476 177.547 176.094 -0.038 0.000 1.192 181 V CA 0.715 62.995 62.300 -0.035 0.000 1.116 181 V CB -1.086 30.709 31.823 -0.047 0.000 0.792 181 V HN 1.447 nan 8.190 nan 0.000 0.459 182 G N 0.588 109.368 108.800 -0.033 0.000 2.305 182 G HA2 0.054 4.014 3.960 0.000 0.000 0.287 182 G HA3 0.054 4.014 3.960 0.000 0.000 0.287 182 G C 1.280 176.158 174.900 -0.037 0.000 1.036 182 G CA 0.649 45.732 45.100 -0.029 0.000 0.887 182 G HN 2.096 nan 8.290 nan 0.000 0.505 183 G N -1.329 107.440 108.800 -0.051 0.000 2.184 183 G HA2 -0.356 3.604 3.960 0.000 0.000 0.264 183 G HA3 -0.356 3.604 3.960 0.000 0.000 0.264 183 G C 1.192 176.047 174.900 -0.075 0.000 0.975 183 G CA 1.306 46.369 45.100 -0.062 0.000 0.642 183 G HN 0.958 nan 8.290 nan 0.000 0.536 184 R N -1.261 119.195 120.500 -0.072 0.000 2.173 184 R HA 0.373 4.713 4.340 0.000 0.000 0.208 184 R C 0.572 176.807 176.300 -0.107 0.000 1.035 184 R CA 0.618 56.675 56.100 -0.072 0.000 1.004 184 R CB 0.159 30.429 30.300 -0.049 0.000 0.917 184 R HN 0.381 nan 8.270 nan 0.000 0.462 185 L N -0.939 120.200 121.223 -0.141 0.000 2.323 185 L HA 0.434 4.774 4.340 0.000 0.000 0.265 185 L C 0.442 177.094 176.870 -0.364 0.000 1.012 185 L CA -0.616 54.085 54.840 -0.231 0.000 0.820 185 L CB 1.659 43.627 42.059 -0.153 0.000 1.334 185 L HN -0.034 nan 8.230 nan 0.000 0.427 186 G N 0.307 108.637 108.800 -0.783 0.000 2.606 186 G HA2 0.510 4.470 3.960 0.000 0.000 0.252 186 G HA3 0.510 4.470 3.960 0.000 0.000 0.252 186 G C -1.106 173.535 174.900 -0.431 0.000 1.206 186 G CA -0.264 44.227 45.100 -1.015 0.000 0.861 186 G HN 0.356 nan 8.290 nan 0.000 0.561 187 V N 0.782 120.675 119.914 -0.035 0.000 2.443 187 V HA 0.386 4.506 4.120 0.000 0.000 0.293 187 V C -0.014 176.252 176.094 0.287 0.000 1.021 187 V CA -0.886 61.502 62.300 0.146 0.000 0.848 187 V CB 1.532 33.385 31.823 0.050 0.000 0.998 187 V HN 0.797 nan 8.190 nan 0.000 0.424 188 K N 3.753 124.342 120.400 0.314 0.000 2.240 188 K HA 0.781 5.101 4.320 0.000 0.000 0.271 188 K C -0.168 176.493 176.600 0.101 0.000 1.018 188 K CA -0.353 56.046 56.287 0.186 0.000 0.874 188 K CB 1.423 33.969 32.500 0.077 0.000 1.098 188 K HN 0.835 nan 8.250 nan 0.000 0.458 189 A N 3.033 125.893 122.820 0.066 0.000 2.301 189 A HA 0.539 4.859 4.320 0.000 0.000 0.298 189 A C -0.725 176.880 177.584 0.035 0.000 1.185 189 A CA -0.417 51.644 52.037 0.040 0.000 0.830 189 A CB 0.569 19.578 19.000 0.015 0.000 1.112 189 A HN 0.821 nan 8.150 nan 0.000 0.508 190 S N 0.701 116.423 115.700 0.037 0.000 2.570 190 S HA 0.848 5.318 4.470 0.000 0.000 0.270 190 S C -0.194 174.424 174.600 0.030 0.000 1.149 190 S CA -0.225 57.998 58.200 0.037 0.000 0.837 190 S CB 1.104 64.338 63.200 0.058 0.000 1.124 190 S HN 2.611 nan 8.310 nan 0.000 0.465 191 G N -0.352 108.457 108.800 0.016 0.000 3.439 191 G HA2 0.417 4.377 3.960 0.000 0.000 0.684 191 G HA3 0.417 4.377 3.960 0.000 0.000 0.684 191 G C 1.014 175.905 174.900 -0.016 0.000 1.005 191 G CA 0.286 45.381 45.100 -0.008 0.000 0.837 191 G HN 2.578 nan 8.290 nan 0.000 0.470 192 G N 0.622 109.403 108.800 -0.032 0.000 2.155 192 G HA2 -0.207 3.753 3.960 0.000 0.000 0.257 192 G HA3 -0.207 3.753 3.960 0.000 0.000 0.257 192 G C 0.586 175.477 174.900 -0.015 0.000 0.983 192 G CA 0.553 45.637 45.100 -0.026 0.000 0.676 192 G HN 1.776 nan 8.290 nan 0.000 0.528 193 I N 0.566 121.130 120.570 -0.010 0.000 2.311 193 I HA 0.263 4.434 4.170 0.000 0.000 0.297 193 I C 1.572 177.689 176.117 -0.000 0.000 1.131 193 I CA -0.036 61.262 61.300 -0.004 0.000 1.289 193 I CB 0.434 38.434 38.000 0.001 0.000 1.446 193 I HN 0.107 nan 8.210 nan 0.000 0.524 194 R N 2.478 122.977 120.500 -0.002 0.000 2.344 194 R HA 0.122 4.462 4.340 0.000 0.000 0.209 194 R C 0.603 176.905 176.300 0.004 0.000 0.886 194 R CA 0.293 56.393 56.100 0.000 0.000 1.040 194 R CB 0.755 31.052 30.300 -0.005 0.000 1.114 194 R HN 0.684 nan 8.270 nan 0.000 0.547 195 T N -4.097 110.458 114.554 0.002 0.000 2.926 195 T HA 0.574 4.924 4.350 0.000 0.000 0.289 195 T C 1.127 175.828 174.700 0.001 0.000 1.054 195 T CA -0.355 61.746 62.100 0.002 0.000 1.015 195 T CB 2.039 70.907 68.868 -0.001 0.000 1.167 195 T HN -0.049 nan 8.240 nan 0.000 0.526 196 A N 0.965 123.786 122.820 0.002 0.000 1.873 196 A HA 0.140 4.460 4.320 0.000 0.000 0.218 196 A C 2.611 180.190 177.584 -0.009 0.000 1.193 196 A CA 2.370 54.407 52.037 -0.001 0.000 0.629 196 A CB -1.639 17.363 19.000 0.002 0.000 0.826 196 A HN 1.390 nan 8.150 nan 0.000 0.447 197 A N -0.219 122.595 122.820 -0.009 0.000 1.902 197 A HA -0.201 4.119 4.320 0.000 0.000 0.217 197 A C 1.775 179.349 177.584 -0.018 0.000 1.181 197 A CA 1.965 53.994 52.037 -0.013 0.000 0.623 197 A CB -0.669 18.325 19.000 -0.009 0.000 0.818 197 A HN 0.496 nan 8.150 nan 0.000 0.443 198 D N 0.203 120.595 120.400 -0.015 0.000 2.104 198 D HA -0.119 4.521 4.640 0.000 0.000 0.194 198 D C 2.270 178.554 176.300 -0.026 0.000 0.994 198 D CA 1.740 55.730 54.000 -0.017 0.000 0.830 198 D CB -0.535 40.258 40.800 -0.011 0.000 0.959 198 D HN 0.430 nan 8.370 nan 0.000 0.452 199 A N 0.762 123.566 122.820 -0.027 0.000 1.877 199 A HA -0.120 4.200 4.320 0.000 0.000 0.216 199 A C 2.458 179.996 177.584 -0.077 0.000 1.186 199 A CA 1.005 53.016 52.037 -0.043 0.000 0.620 199 A CB -0.840 18.145 19.000 -0.027 0.000 0.822 199 A HN 0.213 nan 8.150 nan 0.000 0.443 200 L N -0.858 120.326 121.223 -0.064 0.000 2.083 200 L HA -0.184 4.156 4.340 0.000 0.000 0.209 200 L C 3.032 179.856 176.870 -0.077 0.000 1.083 200 L CA 1.029 55.821 54.840 -0.080 0.000 0.752 200 L CB -0.594 41.435 42.059 -0.050 0.000 0.899 200 L HN 0.455 nan 8.230 nan 0.000 0.433 201 A N -0.451 122.337 122.820 -0.054 0.000 1.969 201 A HA -0.159 4.161 4.320 0.000 0.000 0.218 201 A C 2.314 179.867 177.584 -0.051 0.000 1.169 201 A CA 1.173 53.184 52.037 -0.044 0.000 0.635 201 A CB -0.255 18.727 19.000 -0.030 0.000 0.810 201 A HN 0.231 nan 8.150 nan 0.000 0.445 202 M N -0.225 119.340 119.600 -0.058 0.000 2.132 202 M HA -0.038 4.442 4.480 0.000 0.000 0.263 202 M C 2.133 178.380 176.300 -0.089 0.000 1.065 202 M CA 1.246 56.510 55.300 -0.059 0.000 1.122 202 M CB -1.458 31.113 32.600 -0.050 0.000 1.365 202 M HN 0.393 nan 8.290 nan 0.000 0.411 203 L N -0.343 120.791 121.223 -0.148 0.000 2.017 203 L HA -0.227 4.113 4.340 0.000 0.000 0.208 203 L C 2.225 179.015 176.870 -0.133 0.000 1.073 203 L CA 1.355 56.065 54.840 -0.217 0.000 0.745 203 L CB -0.872 40.956 42.059 -0.384 0.000 0.894 203 L HN 0.239 nan 8.230 nan 0.000 0.432 204 D N 0.228 120.568 120.400 -0.099 0.000 2.182 204 D HA -0.170 4.470 4.640 0.000 0.000 0.201 204 D C 1.987 178.260 176.300 -0.045 0.000 0.986 204 D CA 1.258 55.221 54.000 -0.061 0.000 0.847 204 D CB 0.187 40.958 40.800 -0.047 0.000 0.942 204 D HN 0.279 nan 8.370 nan 0.000 0.467 205 A N -1.326 121.467 122.820 -0.045 0.000 2.169 205 A HA 0.436 4.756 4.320 0.000 0.000 0.212 205 A C 1.794 179.362 177.584 -0.027 0.000 1.153 205 A CA 1.241 53.260 52.037 -0.030 0.000 0.756 205 A CB 0.001 18.986 19.000 -0.024 0.000 0.813 205 A HN 0.394 nan 8.150 nan 0.000 0.471 206 G N -2.605 106.173 108.800 -0.036 0.000 2.273 206 G HA2 0.235 4.195 3.960 0.000 0.000 0.162 206 G HA3 0.235 4.195 3.960 0.000 0.000 0.162 206 G C 0.347 175.236 174.900 -0.019 0.000 1.006 206 G CA -0.036 45.049 45.100 -0.025 0.000 0.704 206 G HN 1.335 nan 8.290 nan 0.000 0.487 207 A N 0.940 123.743 122.820 -0.030 0.000 2.477 207 A HA 0.620 4.940 4.320 0.000 0.000 0.246 207 A C 1.424 179.010 177.584 0.002 0.000 1.078 207 A CA 1.520 53.556 52.037 -0.002 0.000 0.770 207 A CB 0.313 19.302 19.000 -0.019 0.000 1.011 207 A HN 1.361 nan 8.150 nan 0.000 0.494 208 T N -0.900 113.727 114.554 0.123 0.000 3.044 208 T HA 0.443 4.793 4.350 0.000 0.000 0.260 208 T C 0.361 175.309 174.700 0.414 0.000 1.019 208 T CA -0.096 62.160 62.100 0.259 0.000 0.921 208 T CB -0.124 68.855 68.868 0.184 0.000 1.053 208 T HN 0.732 nan 8.240 nan 0.000 0.533 209 R N 0.180 120.861 120.500 0.302 0.000 2.629 209 R HA 0.695 5.035 4.340 0.000 0.000 0.266 209 R C -2.302 174.069 176.300 0.118 0.000 1.051 209 R CA -0.755 55.480 56.100 0.224 0.000 0.895 209 R CB 1.193 31.547 30.300 0.090 0.000 1.246 209 R HN 0.232 nan 8.270 nan 0.000 0.459 210 L N 2.149 123.431 121.223 0.098 0.000 2.385 210 L HA 0.679 5.019 4.340 0.000 0.000 0.273 210 L C 0.143 177.045 176.870 0.052 0.000 0.990 210 L CA -1.188 53.687 54.840 0.059 0.000 0.821 210 L CB 2.423 44.516 42.059 0.057 0.000 1.279 210 L HN 0.856 nan 8.230 nan 0.000 0.412 211 G N 4.242 113.064 108.800 0.035 0.000 2.347 211 G HA2 0.671 4.631 3.960 0.000 0.000 0.314 211 G HA3 0.671 4.631 3.960 0.000 0.000 0.314 211 G C -0.807 174.112 174.900 0.032 0.000 1.126 211 G CA -0.268 44.850 45.100 0.030 0.000 0.929 211 G HN 0.363 nan 8.290 nan 0.000 0.441 212 L N 2.043 123.293 121.223 0.044 0.000 2.401 212 L HA 0.394 4.734 4.340 0.000 0.000 0.266 212 L C 1.055 177.936 176.870 0.019 0.000 0.991 212 L CA -0.917 53.951 54.840 0.047 0.000 0.818 212 L CB 2.477 44.590 42.059 0.090 0.000 1.321 212 L HN 0.642 nan 8.230 nan 0.000 0.413 213 S N -0.379 115.315 115.700 -0.010 0.000 2.499 213 S HA 0.075 4.545 4.470 0.000 0.000 0.225 213 S C 1.056 175.658 174.600 0.003 0.000 1.050 213 S CA 0.408 58.567 58.200 -0.068 0.000 0.928 213 S CB 0.318 63.479 63.200 -0.065 0.000 0.803 213 S HN 0.772 nan 8.310 nan 0.000 0.506 214 G N 1.401 110.229 108.800 0.046 0.000 4.178 214 G HA2 0.402 4.362 3.960 0.000 0.000 0.287 214 G HA3 0.402 4.362 3.960 0.000 0.000 0.287 214 G C 0.478 175.437 174.900 0.098 0.000 1.293 214 G CA -0.145 44.998 45.100 0.072 0.000 1.393 214 G HN 0.337 nan 8.290 nan 0.000 0.623 215 T N 0.142 114.801 114.554 0.176 0.000 2.684 215 T HA -0.189 4.161 4.350 0.000 0.000 0.267 215 T C 2.396 177.128 174.700 0.052 0.000 1.036 215 T CA 1.226 63.401 62.100 0.125 0.000 1.148 215 T CB -0.019 68.935 68.868 0.143 0.000 0.863 215 T HN 0.473 nan 8.240 nan 0.000 0.436 216 R N 0.988 121.513 120.500 0.042 0.000 2.080 216 R HA -0.098 4.242 4.340 0.000 0.000 0.236 216 R C 2.661 178.973 176.300 0.020 0.000 1.137 216 R CA 1.618 57.726 56.100 0.014 0.000 0.943 216 R CB -0.576 29.733 30.300 0.014 0.000 0.846 216 R HN 0.373 nan 8.270 nan 0.000 0.431 217 A N 0.186 123.023 122.820 0.028 0.000 1.940 217 A HA -0.137 4.183 4.320 0.000 0.000 0.219 217 A C 2.296 179.891 177.584 0.020 0.000 1.176 217 A CA 1.782 53.832 52.037 0.022 0.000 0.631 217 A CB -0.611 18.402 19.000 0.022 0.000 0.814 217 A HN 0.266 nan 8.150 nan 0.000 0.446 218 V N 0.097 120.027 119.914 0.026 0.000 2.295 218 V HA -0.257 3.863 4.120 0.000 0.000 0.246 218 V C 2.559 178.665 176.094 0.020 0.000 1.049 218 V CA 2.004 64.317 62.300 0.023 0.000 1.024 218 V CB -0.708 31.133 31.823 0.031 0.000 0.648 218 V HN 0.589 nan 8.190 nan 0.000 0.447 219 L N -0.380 120.856 121.223 0.022 0.000 2.093 219 L HA -0.158 4.182 4.340 0.000 0.000 0.208 219 L C 2.304 179.182 176.870 0.014 0.000 1.085 219 L CA 1.385 56.236 54.840 0.019 0.000 0.755 219 L CB -0.772 41.295 42.059 0.014 0.000 0.904 219 L HN 0.324 nan 8.230 nan 0.000 0.435 220 D N 0.427 120.834 120.400 0.011 0.000 2.178 220 D HA -0.125 4.515 4.640 0.000 0.000 0.201 220 D C 2.137 178.442 176.300 0.009 0.000 0.980 220 D CA 1.349 55.354 54.000 0.009 0.000 0.842 220 D CB -0.231 40.574 40.800 0.008 0.000 0.948 220 D HN 0.328 nan 8.370 nan 0.000 0.472 221 G N 0.028 108.833 108.800 0.009 0.000 2.498 221 G HA2 -0.064 3.896 3.960 0.000 0.000 0.219 221 G HA3 -0.064 3.896 3.960 0.000 0.000 0.219 221 G C 0.922 175.826 174.900 0.007 0.000 1.119 221 G CA 0.224 45.328 45.100 0.007 0.000 0.766 221 G HN 0.198 nan 8.290 nan 0.000 0.552 222 L N 0.000 121.229 121.223 0.010 0.000 2.949 222 L HA 0.000 4.340 4.340 0.000 0.000 0.249 222 L CA 0.000 54.846 54.840 0.010 0.000 0.813 222 L CB 0.000 42.068 42.059 0.015 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502