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 1mec_1_3 DATA FIRST_RESID 1 DATA SEQUENCE SPIPVTIREH AGTWYSTLPD STVPIYGKTP VAPANYMVGE YKDFLEIAQI DATA SEQUENCE PTFIGNKMPN AVPYIEASNT AVKTQPLAVY QVTLSCSCLA NTFLAALSRN DATA SEQUENCE FAQYRGSLVY TFVFTGTAMM KGKFLIAYTP PGAGKPTSRD QAMQATYAIW DATA SEQUENCE DLGLNSSYSF TVPFISPTHF RMVGTDQANI TNVDGWVTVW QLTPLTYPPG DATA SEQUENCE CPTSAKILTM VSAGKDFSLK MPISPAPWSP Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 P HA 0.412 nan 4.420 nan 0.000 0.269 2 P C -0.515 176.788 177.300 0.005 0.000 1.209 2 P CA -0.212 62.891 63.100 0.005 0.000 0.776 2 P CB 0.300 32.003 31.700 0.005 0.000 0.876 3 I N 3.592 124.166 120.570 0.006 0.000 2.312 3 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 3 I C -1.857 174.264 176.117 0.007 0.000 1.031 3 I CA -2.550 58.754 61.300 0.006 0.000 1.293 3 I CB 0.009 38.013 38.000 0.006 0.000 1.403 3 I HN 0.242 nan 8.210 nan 0.000 0.484 4 P HA 0.203 nan 4.420 nan 0.000 0.267 4 P C -0.550 176.755 177.300 0.008 0.000 1.205 4 P CA 0.013 63.117 63.100 0.007 0.000 0.765 4 P CB 0.663 32.366 31.700 0.005 0.000 0.828 5 V N -0.162 119.758 119.914 0.010 0.000 2.876 5 V HA 0.639 4.759 4.120 -0.000 0.000 0.312 5 V C -0.349 175.752 176.094 0.013 0.000 1.085 5 V CA -0.603 61.705 62.300 0.013 0.000 0.945 5 V CB 2.020 33.853 31.823 0.017 0.000 1.017 5 V HN 0.413 nan 8.190 nan 0.000 0.428 6 T N 5.300 119.862 114.554 0.013 0.000 2.753 6 T HA 0.564 4.914 4.350 -0.000 0.000 0.297 6 T C 0.036 174.747 174.700 0.019 0.000 0.981 6 T CA 0.014 62.121 62.100 0.011 0.000 0.956 6 T CB 0.476 69.346 68.868 0.004 0.000 0.936 6 T HN 0.618 nan 8.240 nan 0.000 0.463 7 I N 4.372 124.956 120.570 0.022 0.000 2.379 7 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 7 I C 1.055 177.191 176.117 0.032 0.000 1.063 7 I CA -0.585 60.738 61.300 0.038 0.000 1.351 7 I CB 0.430 38.454 38.000 0.040 0.000 1.410 7 I HN 0.293 nan 8.210 nan 0.000 0.505 8 R N 4.783 125.310 120.500 0.046 0.000 2.679 8 R HA 0.021 4.361 4.340 -0.000 0.000 0.269 8 R C 1.134 177.447 176.300 0.023 0.000 1.076 8 R CA -0.154 55.931 56.100 -0.026 0.000 1.160 8 R CB 0.571 30.795 30.300 -0.127 0.000 1.054 8 R HN 0.599 nan 8.270 nan 0.000 0.507 9 E N 0.913 121.082 120.200 -0.051 0.000 2.077 9 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 9 E C 1.388 178.060 176.600 0.120 0.000 0.989 9 E CA 1.931 58.339 56.400 0.014 0.000 0.800 9 E CB -0.594 29.090 29.700 -0.026 0.000 0.746 9 E HN 0.815 nan 8.360 nan 0.000 0.452 10 H N 0.134 119.238 119.070 0.058 0.000 2.567 10 H HA 0.403 4.959 4.556 -0.000 0.000 0.276 10 H C 0.280 175.662 175.328 0.089 0.000 1.016 10 H CA -0.408 55.692 56.048 0.086 0.000 1.186 10 H CB -0.127 29.725 29.762 0.150 0.000 1.351 10 H HN 0.164 nan 8.280 nan 0.000 0.605 11 A N 1.113 124.132 122.820 0.332 0.000 2.565 11 A HA 0.322 4.642 4.320 -0.000 0.000 0.237 11 A C 1.724 179.363 177.584 0.092 0.000 1.053 11 A CA 0.741 52.886 52.037 0.179 0.000 0.755 11 A CB -0.632 18.449 19.000 0.134 0.000 0.980 11 A HN 0.901 nan 8.150 nan 0.000 0.506 12 G N 1.804 110.641 108.800 0.063 0.000 2.199 12 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.254 12 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.254 12 G C 0.482 175.397 174.900 0.025 0.000 0.982 12 G CA 0.546 45.672 45.100 0.043 0.000 0.632 12 G HN 1.225 nan 8.290 nan 0.000 0.529 13 T N 0.093 114.639 114.554 -0.013 0.000 2.913 13 T HA 0.397 4.747 4.350 -0.000 0.000 0.297 13 T C -0.308 174.324 174.700 -0.112 0.000 1.029 13 T CA 0.495 62.510 62.100 -0.143 0.000 1.104 13 T CB 1.433 70.064 68.868 -0.395 0.000 0.964 13 T HN 0.508 nan 8.240 nan 0.000 0.532 14 W N 3.908 125.010 121.300 -0.330 0.000 2.417 14 W HA 0.537 5.197 4.660 -0.000 0.000 0.315 14 W C -1.949 174.391 176.519 -0.298 0.000 1.045 14 W CA -1.258 55.971 57.345 -0.194 0.000 1.221 14 W CB 0.550 29.948 29.460 -0.102 0.000 1.309 14 W HN 0.579 nan 8.180 nan 0.000 0.453 15 Y N 5.275 125.143 120.300 -0.719 0.000 2.342 15 Y HA 0.162 4.712 4.550 0.000 0.000 0.338 15 Y C 1.751 176.901 175.900 -1.250 0.000 0.965 15 Y CA -0.051 57.586 58.100 -0.772 0.000 1.159 15 Y CB 1.709 39.929 38.460 -0.400 0.000 1.157 15 Y HN 0.570 nan 8.280 nan 0.000 0.486 16 S N 1.307 116.225 115.700 -1.302 0.000 2.383 16 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 16 S C 1.533 175.902 174.600 -0.385 0.000 1.030 16 S CA 2.012 59.604 58.200 -1.013 0.000 1.002 16 S CB -0.422 62.436 63.200 -0.569 0.000 0.829 16 S HN 0.803 nan 8.310 nan 0.000 0.467 17 T N -0.157 114.242 114.554 -0.258 0.000 3.134 17 T HA 0.387 4.737 4.350 -0.000 0.000 0.260 17 T C 0.600 175.220 174.700 -0.132 0.000 1.027 17 T CA -0.549 61.466 62.100 -0.141 0.000 0.913 17 T CB -0.273 68.536 68.868 -0.098 0.000 1.046 17 T HN 0.353 nan 8.240 nan 0.000 0.553 18 L N 4.170 125.293 121.223 -0.166 0.000 2.640 18 L HA 0.120 4.460 4.340 -0.000 0.000 0.280 18 L C -1.554 175.252 176.870 -0.107 0.000 1.229 18 L CA -0.398 54.349 54.840 -0.156 0.000 0.919 18 L CB 0.497 42.468 42.059 -0.147 0.000 1.168 18 L HN 0.148 nan 8.230 nan 0.000 0.496 19 P HA 0.206 nan 4.420 nan 0.000 0.228 19 P C -0.930 176.337 177.300 -0.056 0.000 1.748 19 P CA 0.065 63.123 63.100 -0.071 0.000 0.909 19 P CB 0.207 31.863 31.700 -0.073 0.000 1.882 20 D N -1.063 119.310 120.400 -0.045 0.000 2.599 20 D HA 0.326 4.966 4.640 -0.000 0.000 0.252 20 D C -0.531 175.766 176.300 -0.004 0.000 1.232 20 D CA -0.342 53.642 54.000 -0.026 0.000 0.819 20 D CB 1.611 42.391 40.800 -0.034 0.000 1.401 20 D HN -0.141 nan 8.370 nan 0.000 0.429 21 S N -0.156 115.546 115.700 0.004 0.000 2.655 21 S HA 0.644 5.114 4.470 -0.000 0.000 0.265 21 S C 0.173 174.791 174.600 0.030 0.000 1.240 21 S CA -0.515 57.696 58.200 0.018 0.000 0.986 21 S CB 1.554 64.763 63.200 0.015 0.000 0.985 21 S HN 0.504 nan 8.310 nan 0.000 0.562 22 T N -0.549 114.028 114.554 0.039 0.000 2.676 22 T HA 0.485 4.835 4.350 -0.000 0.000 0.269 22 T C -1.005 173.718 174.700 0.039 0.000 0.952 22 T CA -0.646 61.483 62.100 0.048 0.000 1.040 22 T CB 0.639 69.549 68.868 0.070 0.000 1.352 22 T HN 0.317 nan 8.240 nan 0.000 0.554 23 V N 3.727 123.665 119.914 0.039 0.000 2.508 23 V HA 0.347 4.467 4.120 -0.000 0.000 0.281 23 V C -1.800 174.316 176.094 0.037 0.000 1.041 23 V CA -1.044 61.276 62.300 0.034 0.000 1.016 23 V CB 0.296 32.138 31.823 0.031 0.000 0.984 23 V HN 0.735 nan 8.190 nan 0.000 0.478 24 P HA 0.488 nan 4.420 nan 0.000 0.276 24 P C 0.378 177.712 177.300 0.058 0.000 1.252 24 P CA -0.403 62.725 63.100 0.047 0.000 0.802 24 P CB 0.756 32.480 31.700 0.039 0.000 1.035 25 I N -4.625 115.998 120.570 0.088 0.000 4.887 25 I HA 0.328 4.498 4.170 -0.000 0.000 0.349 25 I C -0.586 175.660 176.117 0.215 0.000 1.266 25 I CA 0.041 61.407 61.300 0.109 0.000 1.376 25 I CB 0.598 38.643 38.000 0.074 0.000 1.556 25 I HN 0.036 nan 8.210 nan 0.000 0.530 26 Y N 3.229 123.530 120.300 0.002 0.000 2.592 26 Y HA 0.727 5.277 4.550 -0.000 0.000 0.354 26 Y C 0.488 176.389 175.900 0.002 0.000 1.063 26 Y CA -1.355 56.746 58.100 0.002 0.000 1.205 26 Y CB 0.925 39.386 38.460 0.001 0.000 1.106 26 Y HN 0.160 nan 8.280 nan 0.000 0.649 27 G N 1.579 110.352 108.800 -0.045 0.000 2.539 27 G HA2 0.341 4.301 3.960 -0.000 0.000 0.258 27 G HA3 0.341 4.301 3.960 -0.000 0.000 0.258 27 G C 0.079 174.895 174.900 -0.139 0.000 1.202 27 G CA -0.397 44.665 45.100 -0.062 0.000 0.851 27 G HN 0.575 nan 8.290 nan 0.000 0.556 28 K N -1.139 119.210 120.400 -0.085 0.000 3.339 28 K HA -0.153 4.167 4.320 -0.000 0.000 0.299 28 K C 0.154 176.693 176.600 -0.101 0.000 1.270 28 K CA 0.835 57.071 56.287 -0.085 0.000 0.875 28 K CB -1.507 30.935 32.500 -0.097 0.000 1.298 28 K HN 0.577 nan 8.250 nan 0.000 0.485 29 T N 3.217 117.716 114.554 -0.092 0.000 2.738 29 T HA 0.197 4.547 4.350 -0.000 0.000 0.294 29 T C -1.760 172.932 174.700 -0.013 0.000 0.914 29 T CA -0.843 61.223 62.100 -0.057 0.000 1.052 29 T CB 0.707 69.588 68.868 0.021 0.000 0.897 29 T HN 0.118 nan 8.240 nan 0.000 0.522 30 P HA 0.317 nan 4.420 nan 0.000 0.281 30 P C -0.142 177.166 177.300 0.014 0.000 1.252 30 P CA -0.406 62.693 63.100 -0.001 0.000 0.778 30 P CB 0.872 32.569 31.700 -0.006 0.000 0.895 31 V N 2.527 122.451 119.914 0.017 0.000 3.214 31 V HA 0.356 4.476 4.120 -0.000 0.000 0.306 31 V C 0.776 176.887 176.094 0.027 0.000 1.078 31 V CA -0.404 61.911 62.300 0.025 0.000 1.077 31 V CB 1.188 33.023 31.823 0.020 0.000 1.121 31 V HN 0.810 nan 8.190 nan 0.000 0.468 32 A N 4.272 127.113 122.820 0.035 0.000 2.309 32 A HA 0.624 4.944 4.320 -0.000 0.000 0.290 32 A C -2.072 175.545 177.584 0.055 0.000 1.206 32 A CA -1.296 50.767 52.037 0.043 0.000 0.850 32 A CB -0.298 18.731 19.000 0.048 0.000 1.118 32 A HN 0.697 nan 8.150 nan 0.000 0.523 33 P HA 0.233 nan 4.420 nan 0.000 0.262 33 P C -0.191 177.182 177.300 0.122 0.000 1.182 33 P CA 0.355 63.495 63.100 0.068 0.000 0.761 33 P CB 0.824 32.561 31.700 0.060 0.000 0.795 34 A N 2.796 125.658 122.820 0.069 0.000 3.253 34 A HA 0.216 4.536 4.320 -0.000 0.000 0.290 34 A C 0.805 178.289 177.584 -0.167 0.000 0.950 34 A CA -0.538 51.504 52.037 0.008 0.000 0.986 34 A CB -0.911 18.047 19.000 -0.070 0.000 1.104 34 A HN 0.653 nan 8.150 nan 0.000 0.481 35 N N -1.233 117.447 118.700 -0.034 0.000 2.299 35 N HA -0.027 4.713 4.740 -0.000 0.000 0.187 35 N C 1.106 176.578 175.510 -0.064 0.000 1.099 35 N CA 0.601 53.615 53.050 -0.060 0.000 0.867 35 N CB -0.502 37.988 38.487 0.005 0.000 0.974 35 N HN 0.648 nan 8.380 nan 0.000 0.477 36 Y N -1.124 119.174 120.300 -0.003 0.000 2.583 36 Y HA 0.342 4.892 4.550 -0.000 0.000 0.293 36 Y C 0.580 176.479 175.900 -0.001 0.000 1.157 36 Y CA -0.670 57.429 58.100 -0.002 0.000 1.315 36 Y CB -0.143 38.317 38.460 -0.001 0.000 1.021 36 Y HN -0.051 nan 8.280 nan 0.000 0.536 37 M N 2.737 121.900 119.600 -0.727 0.000 2.228 37 M HA 0.291 4.771 4.480 -0.000 0.000 0.351 37 M C -0.098 176.076 176.300 -0.211 0.000 1.233 37 M CA -0.289 54.682 55.300 -0.549 0.000 1.129 37 M CB 1.264 33.500 32.600 -0.607 0.000 1.604 37 M HN 0.214 nan 8.290 nan 0.000 0.457 38 V N -0.273 119.569 119.914 -0.120 0.000 3.113 38 V HA 0.993 5.113 4.120 -0.000 0.000 0.316 38 V C 0.525 176.598 176.094 -0.035 0.000 1.125 38 V CA -0.112 62.157 62.300 -0.052 0.000 1.026 38 V CB 1.445 33.261 31.823 -0.012 0.000 1.080 38 V HN 1.073 nan 8.190 nan 0.000 0.444 39 G N 0.961 109.754 108.800 -0.011 0.000 2.171 39 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.238 39 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.238 39 G C -0.092 174.833 174.900 0.042 0.000 1.039 39 G CA 0.548 45.658 45.100 0.018 0.000 0.759 39 G HN 1.638 nan 8.290 nan 0.000 0.501 40 E N -0.267 119.939 120.200 0.010 0.000 2.242 40 E HA 0.721 5.071 4.350 -0.000 0.000 0.275 40 E C 0.010 176.647 176.600 0.062 0.000 1.002 40 E CA -1.292 55.101 56.400 -0.013 0.000 0.841 40 E CB 0.808 30.456 29.700 -0.088 0.000 1.109 40 E HN 0.889 nan 8.360 nan 0.000 0.394 41 Y N 0.118 120.382 120.300 -0.059 0.000 2.562 41 Y HA 0.548 5.098 4.550 -0.000 0.000 0.343 41 Y C 0.035 175.877 175.900 -0.096 0.000 1.025 41 Y CA -1.209 56.852 58.100 -0.066 0.000 1.082 41 Y CB 1.832 40.260 38.460 -0.053 0.000 1.264 41 Y HN 0.472 nan 8.280 nan 0.000 0.478 42 K N -0.100 120.318 120.400 0.031 0.000 2.464 42 K HA 0.134 4.454 4.320 -0.000 0.000 0.206 42 K C -0.783 175.764 176.600 -0.089 0.000 1.186 42 K CA 0.069 56.299 56.287 -0.096 0.000 0.990 42 K CB 0.829 33.289 32.500 -0.067 0.000 1.003 42 K HN 0.695 nan 8.250 nan 0.000 0.562 43 D N -0.828 119.590 120.400 0.029 0.000 2.575 43 D HA 0.175 4.815 4.640 -0.000 0.000 0.236 43 D C 0.142 176.518 176.300 0.127 0.000 1.075 43 D CA -0.582 53.425 54.000 0.010 0.000 0.860 43 D CB 1.242 42.066 40.800 0.039 0.000 1.475 43 D HN -0.234 nan 8.370 nan 0.000 0.474 44 F N 1.260 121.367 119.950 0.261 0.000 2.325 44 F HA 0.054 4.581 4.527 0.000 0.000 0.299 44 F C 2.238 178.140 175.800 0.171 0.000 1.090 44 F CA 0.361 58.531 58.000 0.283 0.000 1.392 44 F CB -0.200 38.968 39.000 0.281 0.000 1.053 44 F HN 0.336 nan 8.300 nan 0.000 0.521 45 L N -0.463 120.921 121.223 0.269 0.000 2.191 45 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 45 L C 2.213 179.149 176.870 0.109 0.000 1.103 45 L CA 1.277 56.217 54.840 0.167 0.000 0.769 45 L CB -0.535 41.588 42.059 0.108 0.000 0.908 45 L HN 0.183 nan 8.230 nan 0.000 0.438 46 E N 0.438 120.692 120.200 0.091 0.000 2.204 46 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 46 E C 1.711 178.282 176.600 -0.049 0.000 0.989 46 E CA 1.023 57.437 56.400 0.023 0.000 0.824 46 E CB 0.173 29.896 29.700 0.037 0.000 0.756 46 E HN 0.678 nan 8.360 nan 0.000 0.477 47 I N -4.433 116.096 120.570 -0.068 0.000 4.081 47 I HA 0.406 4.576 4.170 -0.000 0.000 0.333 47 I C 1.491 177.580 176.117 -0.048 0.000 1.413 47 I CA -0.113 61.069 61.300 -0.198 0.000 1.110 47 I CB 1.058 38.729 38.000 -0.549 0.000 1.082 47 I HN -0.140 nan 8.210 nan 0.000 0.402 48 A N 0.819 123.723 122.820 0.140 0.000 2.167 48 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 48 A C 2.036 179.593 177.584 -0.044 0.000 1.151 48 A CA 0.750 52.892 52.037 0.175 0.000 0.735 48 A CB -0.366 18.703 19.000 0.115 0.000 0.802 48 A HN 0.617 nan 8.150 nan 0.000 0.467 49 Q N -0.508 119.248 119.800 -0.073 0.000 2.360 49 Q HA 0.253 4.593 4.340 -0.000 0.000 0.202 49 Q C -0.493 175.420 176.000 -0.145 0.000 0.915 49 Q CA 0.060 55.788 55.803 -0.124 0.000 0.943 49 Q CB 0.243 28.925 28.738 -0.093 0.000 1.064 49 Q HN 0.613 nan 8.270 nan 0.000 0.511 50 I N 3.837 124.316 120.570 -0.151 0.000 2.301 50 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 50 I C -2.111 173.882 176.117 -0.207 0.000 1.046 50 I CA -2.311 58.881 61.300 -0.179 0.000 1.282 50 I CB 0.872 38.749 38.000 -0.205 0.000 1.409 50 I HN -0.165 nan 8.210 nan 0.000 0.484 51 P HA 0.066 nan 4.420 nan 0.000 0.267 51 P C -0.249 176.833 177.300 -0.362 0.000 1.205 51 P CA 0.011 62.933 63.100 -0.297 0.000 0.765 51 P CB 0.504 32.025 31.700 -0.299 0.000 0.828 52 T N -0.138 114.202 114.554 -0.356 0.000 2.927 52 T HA 0.629 4.979 4.350 -0.000 0.000 0.286 52 T C -0.200 174.247 174.700 -0.422 0.000 1.040 52 T CA -0.719 61.152 62.100 -0.382 0.000 1.010 52 T CB 0.581 69.353 68.868 -0.161 0.000 1.177 52 T HN -0.001 nan 8.240 nan 0.000 0.546 53 F N 0.487 120.382 119.950 -0.093 0.000 2.410 53 F HA 0.502 5.029 4.527 0.000 0.000 0.348 53 F C 0.586 176.318 175.800 -0.113 0.000 1.106 53 F CA -1.193 56.751 58.000 -0.095 0.000 1.163 53 F CB 0.294 39.260 39.000 -0.056 0.000 1.129 53 F HN 0.366 nan 8.300 nan 0.000 0.516 54 I N 2.093 122.707 120.570 0.075 0.000 2.472 54 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 54 I C 0.773 176.922 176.117 0.053 0.000 1.016 54 I CA -0.337 60.950 61.300 -0.022 0.000 1.348 54 I CB 1.005 38.907 38.000 -0.165 0.000 1.417 54 I HN 0.700 nan 8.210 nan 0.000 0.521 55 G N 4.094 112.919 108.800 0.042 0.000 2.329 55 G HA2 0.408 4.368 3.960 -0.000 0.000 0.309 55 G HA3 0.408 4.368 3.960 -0.000 0.000 0.309 55 G C -0.748 174.194 174.900 0.070 0.000 1.110 55 G CA -0.459 44.657 45.100 0.026 0.000 0.923 55 G HN 0.682 nan 8.290 nan 0.000 0.430 56 N N 1.004 119.719 118.700 0.026 0.000 2.417 56 N HA 0.458 5.198 4.740 -0.000 0.000 0.300 56 N C 0.219 175.710 175.510 -0.031 0.000 1.102 56 N CA -0.814 52.258 53.050 0.037 0.000 0.886 56 N CB 1.685 40.193 38.487 0.036 0.000 1.203 56 N HN 0.508 nan 8.380 nan 0.000 0.496 57 K N 0.517 120.910 120.400 -0.012 0.000 3.129 57 K HA -0.147 4.173 4.320 -0.000 0.000 0.273 57 K C -0.402 176.187 176.600 -0.019 0.000 1.123 57 K CA 0.293 56.567 56.287 -0.022 0.000 0.800 57 K CB -0.944 31.535 32.500 -0.036 0.000 1.238 57 K HN 0.590 nan 8.250 nan 0.000 0.492 58 M N -1.139 118.458 119.600 -0.005 0.000 2.235 58 M HA 0.031 4.511 4.480 -0.000 0.000 0.336 58 M C -1.426 174.871 176.300 -0.004 0.000 1.146 58 M CA -0.335 54.963 55.300 -0.003 0.000 1.018 58 M CB -0.635 31.972 32.600 0.012 0.000 1.694 58 M HN -0.152 nan 8.290 nan 0.000 0.451 59 P HA 0.157 nan 4.420 nan 0.000 0.253 59 P C -0.236 177.054 177.300 -0.016 0.000 1.260 59 P CA 0.521 63.616 63.100 -0.009 0.000 0.800 59 P CB -0.123 31.574 31.700 -0.004 0.000 1.162 60 N N 0.212 118.899 118.700 -0.021 0.000 2.321 60 N HA 0.280 5.020 4.740 -0.000 0.000 0.242 60 N C 0.040 175.518 175.510 -0.054 0.000 1.141 60 N CA -0.251 52.782 53.050 -0.029 0.000 0.864 60 N CB -0.056 38.418 38.487 -0.022 0.000 1.100 60 N HN 0.008 nan 8.380 nan 0.000 0.510 61 A N 0.851 123.638 122.820 -0.055 0.000 2.616 61 A HA 0.058 4.378 4.320 -0.000 0.000 0.242 61 A C 0.386 177.881 177.584 -0.149 0.000 0.987 61 A CA 0.418 52.406 52.037 -0.082 0.000 0.800 61 A CB -0.280 18.687 19.000 -0.055 0.000 0.883 61 A HN 0.224 nan 8.150 nan 0.000 0.496 62 V N 1.135 120.903 119.914 -0.243 0.000 2.588 62 V HA 0.665 4.785 4.120 -0.000 0.000 0.304 62 V C -2.020 173.771 176.094 -0.505 0.000 1.042 62 V CA -1.659 60.351 62.300 -0.484 0.000 0.877 62 V CB 2.016 33.398 31.823 -0.734 0.000 0.996 62 V HN 0.679 nan 8.190 nan 0.000 0.425 63 P HA 0.074 nan 4.420 nan 0.000 0.259 63 P C -0.621 176.636 177.300 -0.070 0.000 1.307 63 P CA 0.852 63.789 63.100 -0.271 0.000 0.768 63 P CB -0.754 30.628 31.700 -0.530 0.000 1.199 64 Y N -0.941 119.389 120.300 0.050 0.000 2.615 64 Y HA 0.636 5.186 4.550 -0.000 0.000 0.341 64 Y C -0.092 175.875 175.900 0.112 0.000 1.089 64 Y CA -2.572 55.588 58.100 0.099 0.000 1.049 64 Y CB 0.518 39.014 38.460 0.059 0.000 1.296 64 Y HN -0.199 nan 8.280 nan 0.000 0.470 65 I N -0.828 119.970 120.570 0.380 0.000 2.822 65 I HA 0.755 4.925 4.170 -0.000 0.000 0.312 65 I C -0.892 175.393 176.117 0.281 0.000 1.011 65 I CA -0.954 60.508 61.300 0.270 0.000 1.105 65 I CB 2.343 40.472 38.000 0.215 0.000 1.291 65 I HN 0.760 nan 8.210 nan 0.000 0.474 66 E N 2.561 122.879 120.200 0.197 0.000 2.210 66 E HA 0.633 4.983 4.350 -0.000 0.000 0.266 66 E C -1.097 175.591 176.600 0.147 0.000 0.883 66 E CA -1.052 55.443 56.400 0.159 0.000 0.761 66 E CB 2.233 32.014 29.700 0.135 0.000 1.156 66 E HN 0.820 nan 8.360 nan 0.000 0.412 67 A N 2.304 125.234 122.820 0.184 0.000 2.309 67 A HA 0.552 4.872 4.320 -0.000 0.000 0.298 67 A C 0.072 177.766 177.584 0.182 0.000 1.165 67 A CA -0.460 51.724 52.037 0.246 0.000 0.821 67 A CB 0.822 20.078 19.000 0.426 0.000 1.102 67 A HN 0.601 nan 8.150 nan 0.000 0.500 68 S N 1.066 116.857 115.700 0.152 0.000 2.768 68 S HA 0.414 4.884 4.470 -0.000 0.000 0.300 68 S C 0.304 174.976 174.600 0.121 0.000 1.122 68 S CA -0.276 57.993 58.200 0.115 0.000 0.995 68 S CB 0.792 64.043 63.200 0.085 0.000 1.195 68 S HN 0.768 nan 8.310 nan 0.000 0.547 69 N N 0.027 118.802 118.700 0.125 0.000 2.295 69 N HA 0.162 4.902 4.740 -0.000 0.000 0.221 69 N C -0.359 175.189 175.510 0.064 0.000 1.129 69 N CA -0.193 52.943 53.050 0.144 0.000 0.836 69 N CB -0.228 38.431 38.487 0.285 0.000 1.040 69 N HN 0.773 nan 8.380 nan 0.000 0.494 70 T N -3.675 110.909 114.554 0.049 0.000 2.971 70 T HA 0.720 5.070 4.350 -0.000 0.000 0.304 70 T C -0.895 173.817 174.700 0.021 0.000 1.038 70 T CA -1.025 61.089 62.100 0.024 0.000 1.007 70 T CB 1.692 70.577 68.868 0.029 0.000 1.055 70 T HN 0.164 nan 8.240 nan 0.000 0.451 71 A N 3.444 126.263 122.820 -0.003 0.000 2.880 71 A HA 0.643 4.963 4.320 -0.000 0.000 0.328 71 A C 0.228 177.820 177.584 0.013 0.000 1.440 71 A CA -0.645 51.393 52.037 0.002 0.000 1.068 71 A CB -0.410 18.564 19.000 -0.043 0.000 1.163 71 A HN 0.875 nan 8.150 nan 0.000 0.510 72 V N 2.914 122.854 119.914 0.043 0.000 2.775 72 V HA 0.108 4.228 4.120 -0.000 0.000 0.299 72 V C 1.565 177.697 176.094 0.063 0.000 1.062 72 V CA 0.229 62.553 62.300 0.040 0.000 1.063 72 V CB 1.269 33.120 31.823 0.047 0.000 0.994 72 V HN 0.962 nan 8.190 nan 0.000 0.483 73 K N 1.214 121.617 120.400 0.005 0.000 2.308 73 K HA -0.002 4.318 4.320 -0.000 0.000 0.197 73 K C 1.627 178.199 176.600 -0.046 0.000 1.049 73 K CA 0.912 57.153 56.287 -0.076 0.000 0.991 73 K CB 0.002 32.389 32.500 -0.188 0.000 0.836 73 K HN 0.555 nan 8.250 nan 0.000 0.500 74 T N 0.765 115.340 114.554 0.036 0.000 3.055 74 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 74 T C 0.131 174.966 174.700 0.225 0.000 1.111 74 T CA 0.745 62.897 62.100 0.086 0.000 1.118 74 T CB -0.008 68.873 68.868 0.022 0.000 0.909 74 T HN 0.358 nan 8.240 nan 0.000 0.501 75 Q N 2.100 122.052 119.800 0.253 0.000 2.368 75 Q HA 0.343 4.683 4.340 -0.000 0.000 0.263 75 Q C -2.525 173.562 176.000 0.145 0.000 1.009 75 Q CA -2.415 53.492 55.803 0.172 0.000 0.818 75 Q CB 1.667 30.452 28.738 0.079 0.000 1.239 75 Q HN 0.120 nan 8.270 nan 0.000 0.464 76 P HA -0.026 nan 4.420 nan 0.000 0.285 76 P C -0.369 176.708 177.300 -0.372 0.000 1.282 76 P CA -0.229 62.371 63.100 -0.833 0.000 0.778 76 P CB 0.902 31.858 31.700 -1.241 0.000 1.222 77 L N -1.894 119.094 121.223 -0.391 0.000 2.766 77 L HA 0.495 4.835 4.340 -0.000 0.000 0.241 77 L C 0.437 177.172 176.870 -0.225 0.000 1.080 77 L CA 0.638 55.368 54.840 -0.184 0.000 0.909 77 L CB 0.047 42.059 42.059 -0.079 0.000 1.277 77 L HN 0.559 nan 8.230 nan 0.000 0.510 78 A N -0.877 121.716 122.820 -0.380 0.000 2.577 78 A HA 0.654 4.974 4.320 -0.000 0.000 0.297 78 A C -1.805 175.415 177.584 -0.606 0.000 1.060 78 A CA -0.057 51.679 52.037 -0.501 0.000 0.697 78 A CB 1.478 20.165 19.000 -0.521 0.000 1.281 78 A HN 0.207 nan 8.150 nan 0.000 0.402 79 V N 1.353 120.902 119.914 -0.607 0.000 2.567 79 V HA 0.800 4.920 4.120 -0.000 0.000 0.298 79 V C -2.213 173.723 176.094 -0.263 0.000 1.047 79 V CA -0.541 61.527 62.300 -0.386 0.000 0.880 79 V CB 0.986 32.633 31.823 -0.294 0.000 1.009 79 V HN 0.872 nan 8.190 nan 0.000 0.429 80 Y N 3.504 123.879 120.300 0.126 0.000 2.393 80 Y HA 0.611 5.161 4.550 -0.000 0.000 0.341 80 Y C 0.532 176.597 175.900 0.275 0.000 0.988 80 Y CA -0.642 57.568 58.100 0.182 0.000 1.078 80 Y CB 1.835 40.399 38.460 0.173 0.000 1.203 80 Y HN 0.616 nan 8.280 nan 0.000 0.453 81 Q N 1.386 121.407 119.800 0.368 0.000 2.293 81 Q HA 0.343 4.683 4.340 -0.000 0.000 0.251 81 Q C -0.710 175.381 176.000 0.151 0.000 0.930 81 Q CA -0.589 55.289 55.803 0.125 0.000 0.893 81 Q CB 1.607 30.326 28.738 -0.032 0.000 1.215 81 Q HN 0.487 nan 8.270 nan 0.000 0.425 82 V N 3.212 123.187 119.914 0.101 0.000 2.276 82 V HA 0.186 4.306 4.120 -0.000 0.000 0.249 82 V C 0.002 176.166 176.094 0.117 0.000 1.160 82 V CA 0.246 62.660 62.300 0.190 0.000 1.042 82 V CB 0.372 32.372 31.823 0.294 0.000 1.224 82 V HN 0.732 nan 8.190 nan 0.000 0.496 83 T N 3.955 118.561 114.554 0.086 0.000 3.291 83 T HA 0.326 4.676 4.350 -0.000 0.000 0.344 83 T C 0.459 175.158 174.700 -0.003 0.000 1.293 83 T CA -0.580 61.554 62.100 0.055 0.000 1.108 83 T CB 1.183 70.076 68.868 0.042 0.000 1.231 83 T HN 0.259 nan 8.240 nan 0.000 0.474 84 L N 2.903 124.088 121.223 -0.064 0.000 2.642 84 L HA 0.041 4.381 4.340 -0.000 0.000 0.236 84 L C 1.998 178.828 176.870 -0.068 0.000 1.169 84 L CA 0.772 55.541 54.840 -0.118 0.000 0.851 84 L CB -0.120 41.829 42.059 -0.184 0.000 0.968 84 L HN 0.536 nan 8.230 nan 0.000 0.453 85 S N -1.593 114.092 115.700 -0.025 0.000 2.540 85 S HA 0.040 4.510 4.470 -0.000 0.000 0.218 85 S C 0.773 175.363 174.600 -0.017 0.000 0.977 85 S CA -0.530 57.654 58.200 -0.026 0.000 0.918 85 S CB -0.042 63.156 63.200 -0.003 0.000 0.806 85 S HN 0.487 nan 8.310 nan 0.000 0.496 86 C N 1.722 121.023 119.300 0.003 0.000 2.746 86 C HA 0.116 4.576 4.460 -0.000 0.000 0.403 86 C C 2.138 177.135 174.990 0.013 0.000 1.270 86 C CA 0.203 59.242 59.018 0.036 0.000 1.978 86 C CB 0.058 27.848 27.740 0.082 0.000 2.724 86 C HN 0.497 nan 8.230 nan 0.000 0.678 87 S N 1.415 117.134 115.700 0.031 0.000 2.461 87 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 87 S C 1.810 176.423 174.600 0.022 0.000 1.005 87 S CA 1.255 59.461 58.200 0.010 0.000 0.942 87 S CB -0.401 62.812 63.200 0.022 0.000 0.776 87 S HN 0.978 nan 8.310 nan 0.000 0.514 88 C N 1.165 120.507 119.300 0.071 0.000 2.453 88 C HA 0.172 4.632 4.460 -0.000 0.000 0.277 88 C C 2.124 177.117 174.990 0.005 0.000 1.262 88 C CA 0.137 59.214 59.018 0.097 0.000 1.718 88 C CB -1.618 26.278 27.740 0.259 0.000 2.031 88 C HN 0.437 nan 8.230 nan 0.000 0.480 89 L N 1.543 122.747 121.223 -0.031 0.000 2.554 89 L HA 0.122 4.462 4.340 -0.000 0.000 0.226 89 L C 2.992 179.802 176.870 -0.100 0.000 1.137 89 L CA 0.734 55.514 54.840 -0.100 0.000 0.863 89 L CB -0.785 41.196 42.059 -0.130 0.000 0.985 89 L HN 0.403 nan 8.230 nan 0.000 0.451 90 A N 0.776 123.545 122.820 -0.084 0.000 2.117 90 A HA -0.282 4.038 4.320 -0.000 0.000 0.224 90 A C 1.541 179.057 177.584 -0.113 0.000 1.167 90 A CA 2.327 54.296 52.037 -0.114 0.000 0.664 90 A CB -0.626 18.312 19.000 -0.103 0.000 0.811 90 A HN 0.617 nan 8.150 nan 0.000 0.470 91 N N -1.834 116.824 118.700 -0.071 0.000 2.240 91 N HA 0.106 4.845 4.740 -0.000 0.000 0.240 91 N C -0.314 175.194 175.510 -0.003 0.000 1.277 91 N CA 0.480 53.512 53.050 -0.031 0.000 0.873 91 N CB 0.888 39.373 38.487 -0.004 0.000 1.222 91 N HN 0.458 nan 8.380 nan 0.000 0.507 92 T N -2.594 111.933 114.554 -0.044 0.000 2.899 92 T HA 0.155 4.505 4.350 -0.000 0.000 0.284 92 T C 0.819 175.510 174.700 -0.016 0.000 1.004 92 T CA -0.666 61.403 62.100 -0.053 0.000 1.043 92 T CB 1.074 69.855 68.868 -0.145 0.000 1.013 92 T HN 0.046 nan 8.240 nan 0.000 0.518 93 F N 1.383 121.250 119.950 -0.139 0.000 2.259 93 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 93 F C 1.799 177.511 175.800 -0.145 0.000 1.088 93 F CA 0.620 58.547 58.000 -0.121 0.000 1.358 93 F CB -0.454 38.475 39.000 -0.119 0.000 1.040 93 F HN 0.531 nan 8.300 nan 0.000 0.505 94 L N 0.980 122.063 121.223 -0.233 0.000 2.013 94 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 94 L C 2.422 179.090 176.870 -0.337 0.000 1.073 94 L CA 2.311 56.928 54.840 -0.371 0.000 0.753 94 L CB -1.319 40.488 42.059 -0.420 0.000 0.890 94 L HN 0.161 nan 8.230 nan 0.000 0.432 95 A N -1.061 121.600 122.820 -0.265 0.000 1.929 95 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 95 A C 2.371 179.835 177.584 -0.200 0.000 1.176 95 A CA 1.327 53.241 52.037 -0.205 0.000 0.628 95 A CB -0.955 17.942 19.000 -0.171 0.000 0.816 95 A HN 0.542 nan 8.150 nan 0.000 0.444 96 A N -0.577 122.107 122.820 -0.226 0.000 1.968 96 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 96 A C 2.120 179.528 177.584 -0.293 0.000 1.169 96 A CA 1.240 53.163 52.037 -0.190 0.000 0.638 96 A CB -0.383 18.568 19.000 -0.081 0.000 0.812 96 A HN 0.496 nan 8.150 nan 0.000 0.446 97 L N -0.798 120.082 121.223 -0.572 0.000 2.034 97 L HA -0.066 4.274 4.340 -0.000 0.000 0.203 97 L C 2.456 179.249 176.870 -0.129 0.000 1.074 97 L CA 1.862 56.326 54.840 -0.626 0.000 0.748 97 L CB -0.675 40.704 42.059 -1.133 0.000 0.905 97 L HN 0.346 nan 8.230 nan 0.000 0.439 98 S N 0.114 115.749 115.700 -0.107 0.000 2.392 98 S HA -0.274 4.196 4.470 -0.000 0.000 0.232 98 S C 1.862 176.561 174.600 0.166 0.000 1.041 98 S CA 1.947 60.197 58.200 0.084 0.000 1.026 98 S CB -0.432 62.777 63.200 0.015 0.000 0.845 98 S HN 0.453 nan 8.310 nan 0.000 0.465 99 R N 1.693 122.217 120.500 0.041 0.000 2.237 99 R HA 0.043 4.383 4.340 -0.000 0.000 0.219 99 R C 0.814 177.126 176.300 0.020 0.000 1.080 99 R CA 1.272 57.383 56.100 0.018 0.000 0.995 99 R CB -0.241 30.028 30.300 -0.051 0.000 0.875 99 R HN 0.323 nan 8.270 nan 0.000 0.462 100 N N -0.192 118.512 118.700 0.006 0.000 2.314 100 N HA 0.057 4.797 4.740 -0.000 0.000 0.200 100 N C -1.007 174.177 175.510 -0.545 0.000 1.135 100 N CA 0.409 53.321 53.050 -0.230 0.000 0.835 100 N CB 0.345 38.622 38.487 -0.350 0.000 0.989 100 N HN 0.064 nan 8.380 nan 0.000 0.478 101 F N -1.013 118.928 119.950 -0.015 0.000 2.629 101 F HA 0.505 5.032 4.527 -0.000 0.000 0.316 101 F C 0.978 176.787 175.800 0.015 0.000 1.081 101 F CA -1.012 56.989 58.000 0.002 0.000 0.954 101 F CB 1.123 40.127 39.000 0.006 0.000 1.337 101 F HN -0.216 nan 8.300 nan 0.000 0.474 102 A N 0.121 123.063 122.820 0.203 0.000 1.924 102 A HA 0.263 4.583 4.320 -0.000 0.000 0.211 102 A C 0.229 177.896 177.584 0.137 0.000 1.198 102 A CA 0.820 52.928 52.037 0.119 0.000 0.657 102 A CB -0.041 18.991 19.000 0.055 0.000 0.852 102 A HN 0.738 nan 8.150 nan 0.000 0.454 103 Q N -2.151 117.732 119.800 0.138 0.000 2.451 103 Q HA 0.600 4.940 4.340 -0.000 0.000 0.281 103 Q C -1.440 174.697 176.000 0.227 0.000 1.099 103 Q CA -0.847 55.052 55.803 0.160 0.000 0.806 103 Q CB 2.352 31.115 28.738 0.041 0.000 1.419 103 Q HN 0.592 nan 8.270 nan 0.000 0.427 104 Y N -1.280 119.106 120.300 0.142 0.000 2.638 104 Y HA 0.845 5.395 4.550 -0.000 0.000 0.339 104 Y C -1.379 174.413 175.900 -0.179 0.000 1.084 104 Y CA -1.136 56.898 58.100 -0.110 0.000 1.068 104 Y CB 1.802 40.123 38.460 -0.231 0.000 1.294 104 Y HN 0.681 nan 8.280 nan 0.000 0.480 105 R N 1.730 121.814 120.500 -0.694 0.000 2.664 105 R HA 0.610 4.950 4.340 -0.000 0.000 0.266 105 R C -0.737 175.022 176.300 -0.901 0.000 1.046 105 R CA -0.019 55.256 56.100 -1.375 0.000 0.885 105 R CB 1.660 30.814 30.300 -1.909 0.000 1.254 105 R HN 1.873 nan 8.270 nan 0.000 0.465 106 G N 0.973 109.137 108.800 -1.060 0.000 2.566 106 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.599 106 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.599 106 G C -1.233 173.748 174.900 0.134 0.000 1.292 106 G CA -0.423 44.500 45.100 -0.296 0.000 0.922 106 G HN 0.909 nan 8.290 nan 0.000 0.514 107 S N -0.550 115.229 115.700 0.132 0.000 2.565 107 S HA 0.675 5.145 4.470 -0.000 0.000 0.276 107 S C 0.260 174.918 174.600 0.096 0.000 1.326 107 S CA -0.532 57.738 58.200 0.118 0.000 1.045 107 S CB 1.401 64.612 63.200 0.019 0.000 0.918 107 S HN 0.791 nan 8.310 nan 0.000 0.505 108 L N 2.614 123.865 121.223 0.047 0.000 2.307 108 L HA 0.570 4.910 4.340 -0.000 0.000 0.284 108 L C -0.796 176.039 176.870 -0.059 0.000 1.023 108 L CA -0.971 53.819 54.840 -0.084 0.000 0.810 108 L CB 1.577 43.616 42.059 -0.033 0.000 1.231 108 L HN 0.423 nan 8.230 nan 0.000 0.423 109 V N 2.889 122.696 119.914 -0.177 0.000 2.459 109 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 109 V C -0.930 175.059 176.094 -0.175 0.000 1.029 109 V CA -0.597 61.647 62.300 -0.093 0.000 0.874 109 V CB 1.506 33.250 31.823 -0.132 0.000 0.985 109 V HN 0.377 nan 8.190 nan 0.000 0.438 110 Y N 1.928 122.173 120.300 -0.092 0.000 2.331 110 Y HA 0.528 5.078 4.550 -0.000 0.000 0.338 110 Y C 0.749 176.427 175.900 -0.370 0.000 0.976 110 Y CA -0.560 57.379 58.100 -0.268 0.000 1.137 110 Y CB 1.834 40.164 38.460 -0.216 0.000 1.172 110 Y HN 0.530 nan 8.280 nan 0.000 0.478 111 T N 5.264 119.587 114.554 -0.385 0.000 2.771 111 T HA 0.524 4.874 4.350 -0.000 0.000 0.281 111 T C -0.976 173.449 174.700 -0.459 0.000 0.982 111 T CA -0.508 61.410 62.100 -0.304 0.000 0.978 111 T CB 0.041 68.784 68.868 -0.210 0.000 0.930 111 T HN 0.223 nan 8.240 nan 0.000 0.447 112 F N 2.187 122.090 119.950 -0.079 0.000 2.427 112 F HA 0.501 5.028 4.527 -0.000 0.000 0.348 112 F C -0.062 175.722 175.800 -0.026 0.000 1.125 112 F CA -1.107 56.840 58.000 -0.088 0.000 0.989 112 F CB 1.273 40.086 39.000 -0.312 0.000 1.165 112 F HN 0.167 nan 8.300 nan 0.000 0.442 113 V N 4.500 124.596 119.914 0.303 0.000 2.350 113 V HA 0.203 4.323 4.120 -0.000 0.000 0.276 113 V C -0.319 176.060 176.094 0.474 0.000 1.028 113 V CA -0.828 61.675 62.300 0.338 0.000 0.860 113 V CB 0.982 32.937 31.823 0.220 0.000 0.990 113 V HN 0.535 nan 8.190 nan 0.000 0.453 114 F N 3.851 124.085 119.950 0.473 0.000 2.467 114 F HA 0.320 4.847 4.527 -0.000 0.000 0.362 114 F C 1.221 177.148 175.800 0.211 0.000 1.090 114 F CA 0.510 58.726 58.000 0.359 0.000 1.202 114 F CB 1.437 40.625 39.000 0.312 0.000 1.113 114 F HN 0.487 nan 8.300 nan 0.000 0.541 115 T N 4.538 118.710 114.554 -0.636 0.000 3.040 115 T HA 0.253 4.603 4.350 -0.000 0.000 0.266 115 T C 0.823 175.121 174.700 -0.670 0.000 1.005 115 T CA 0.269 62.081 62.100 -0.479 0.000 0.906 115 T CB -0.440 68.284 68.868 -0.240 0.000 1.082 115 T HN 0.767 nan 8.240 nan 0.000 0.531 116 G N 0.682 108.653 108.800 -1.382 0.000 2.653 116 G HA2 0.311 4.271 3.960 -0.000 0.000 0.265 116 G HA3 0.311 4.271 3.960 -0.000 0.000 0.265 116 G C 0.023 174.855 174.900 -0.113 0.000 1.237 116 G CA -0.221 44.496 45.100 -0.637 0.000 0.946 116 G HN 0.203 nan 8.290 nan 0.000 0.522 117 T N 0.058 114.648 114.554 0.060 0.000 2.946 117 T HA 0.285 4.635 4.350 -0.000 0.000 0.311 117 T C 1.709 176.521 174.700 0.187 0.000 1.063 117 T CA 0.508 62.669 62.100 0.101 0.000 1.139 117 T CB 0.999 69.920 68.868 0.088 0.000 0.994 117 T HN 0.709 nan 8.240 nan 0.000 0.547 118 A N 4.154 127.057 122.820 0.138 0.000 2.121 118 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 118 A C 2.232 179.884 177.584 0.112 0.000 1.154 118 A CA 0.897 53.018 52.037 0.139 0.000 0.679 118 A CB -0.318 18.741 19.000 0.098 0.000 0.795 118 A HN 0.713 nan 8.150 nan 0.000 0.458 119 M N -1.097 118.566 119.600 0.105 0.000 2.319 119 M HA 0.162 4.642 4.480 -0.000 0.000 0.265 119 M C 1.040 177.398 176.300 0.097 0.000 1.068 119 M CA 0.652 56.004 55.300 0.087 0.000 1.118 119 M CB -1.039 31.610 32.600 0.082 0.000 1.395 119 M HN 0.394 nan 8.290 nan 0.000 0.435 120 M N 0.288 119.973 119.600 0.140 0.000 2.240 120 M HA 0.072 4.552 4.480 -0.000 0.000 0.333 120 M C -0.156 176.154 176.300 0.017 0.000 1.110 120 M CA 0.733 56.119 55.300 0.143 0.000 1.173 120 M CB 0.693 33.462 32.600 0.281 0.000 1.458 120 M HN -0.173 nan 8.290 nan 0.000 0.458 121 K N 0.402 120.764 120.400 -0.062 0.000 2.469 121 K HA 0.827 5.147 4.320 -0.000 0.000 0.254 121 K C -0.988 175.440 176.600 -0.287 0.000 0.939 121 K CA -0.474 55.700 56.287 -0.189 0.000 0.812 121 K CB 2.466 34.879 32.500 -0.144 0.000 1.301 121 K HN 0.783 nan 8.250 nan 0.000 0.433 122 G N 1.246 109.782 108.800 -0.440 0.000 2.559 122 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 122 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 122 G C -1.797 172.627 174.900 -0.794 0.000 1.424 122 G CA -0.753 43.962 45.100 -0.641 0.000 0.786 122 G HN 0.322 nan 8.290 nan 0.000 0.485 123 K N -0.229 119.555 120.400 -1.026 0.000 2.565 123 K HA 0.558 4.878 4.320 -0.000 0.000 0.251 123 K C -1.686 174.372 176.600 -0.902 0.000 0.956 123 K CA -0.398 55.423 56.287 -0.777 0.000 0.809 123 K CB 1.875 34.145 32.500 -0.382 0.000 1.267 123 K HN 0.356 nan 8.250 nan 0.000 0.438 124 F N 2.046 121.902 119.950 -0.157 0.000 2.561 124 F HA 0.571 5.098 4.527 -0.000 0.000 0.321 124 F C -0.441 175.363 175.800 0.007 0.000 1.065 124 F CA -1.115 56.855 58.000 -0.050 0.000 0.934 124 F CB 1.184 40.172 39.000 -0.021 0.000 1.215 124 F HN 0.200 nan 8.300 nan 0.000 0.471 125 L N 3.957 125.312 121.223 0.220 0.000 2.305 125 L HA 0.645 4.985 4.340 -0.000 0.000 0.284 125 L C -1.194 175.787 176.870 0.184 0.000 1.013 125 L CA -0.359 54.576 54.840 0.158 0.000 0.819 125 L CB 0.701 42.764 42.059 0.007 0.000 1.227 125 L HN 0.544 nan 8.230 nan 0.000 0.417 126 I N 5.095 125.694 120.570 0.047 0.000 2.406 126 I HA 0.706 4.876 4.170 -0.000 0.000 0.290 126 I C -0.178 175.834 176.117 -0.175 0.000 0.999 126 I CA -0.476 60.700 61.300 -0.206 0.000 1.124 126 I CB 1.747 39.399 38.000 -0.580 0.000 1.289 126 I HN 0.652 nan 8.210 nan 0.000 0.441 127 A N 5.377 128.170 122.820 -0.045 0.000 2.498 127 A HA 0.714 5.034 4.320 -0.000 0.000 0.298 127 A C -1.901 175.876 177.584 0.321 0.000 1.075 127 A CA -0.491 51.673 52.037 0.212 0.000 0.714 127 A CB 1.742 20.901 19.000 0.266 0.000 1.299 127 A HN 0.637 nan 8.150 nan 0.000 0.407 128 Y N 0.936 121.494 120.300 0.431 0.000 2.335 128 Y HA 0.631 5.181 4.550 -0.000 0.000 0.338 128 Y C -0.524 175.564 175.900 0.314 0.000 0.977 128 Y CA -0.388 57.955 58.100 0.404 0.000 1.114 128 Y CB 1.927 40.667 38.460 0.467 0.000 1.182 128 Y HN 0.518 nan 8.280 nan 0.000 0.463 129 T N 9.268 123.490 114.554 -0.552 0.000 2.864 129 T HA 0.352 4.702 4.350 -0.000 0.000 0.310 129 T C -2.852 171.563 174.700 -0.475 0.000 1.040 129 T CA -1.513 60.383 62.100 -0.341 0.000 0.977 129 T CB 1.149 70.038 68.868 0.036 0.000 0.976 129 T HN 0.405 nan 8.240 nan 0.000 0.459 130 P HA 0.215 nan 4.420 nan 0.000 0.269 130 P C -2.260 175.037 177.300 -0.006 0.000 1.215 130 P CA -1.375 61.620 63.100 -0.176 0.000 0.780 130 P CB -0.374 31.312 31.700 -0.025 0.000 0.898 131 P HA 0.109 nan 4.420 nan 0.000 0.270 131 P C 0.621 177.959 177.300 0.064 0.000 1.223 131 P CA 0.456 63.581 63.100 0.042 0.000 0.785 131 P CB 0.451 32.121 31.700 -0.051 0.000 0.923 132 G N 0.377 109.235 108.800 0.097 0.000 3.465 132 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.196 132 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.196 132 G C 0.399 175.345 174.900 0.076 0.000 1.170 132 G CA 0.264 45.405 45.100 0.068 0.000 0.887 132 G HN 0.781 nan 8.290 nan 0.000 0.444 133 A N 0.621 123.497 122.820 0.093 0.000 2.643 133 A HA 0.745 5.065 4.320 -0.000 0.000 0.295 133 A C 1.475 179.100 177.584 0.069 0.000 1.065 133 A CA 1.256 53.333 52.037 0.066 0.000 0.986 133 A CB -0.393 18.630 19.000 0.038 0.000 1.212 133 A HN 2.410 nan 8.150 nan 0.000 0.516 134 G N 0.367 109.252 108.800 0.142 0.000 2.750 134 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.228 134 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.228 134 G C -0.075 174.724 174.900 -0.169 0.000 1.367 134 G CA 0.011 45.168 45.100 0.095 0.000 0.871 134 G HN 0.792 nan 8.290 nan 0.000 0.560 135 K N 1.425 121.415 120.400 -0.685 0.000 2.270 135 K HA 0.478 4.798 4.320 -0.000 0.000 0.276 135 K C -1.466 174.871 176.600 -0.439 0.000 1.023 135 K CA -1.092 54.541 56.287 -1.090 0.000 0.955 135 K CB 0.643 32.419 32.500 -1.206 0.000 0.975 135 K HN 0.440 nan 8.250 nan 0.000 0.471 136 P HA -0.016 nan 4.420 nan 0.000 0.270 136 P C -0.234 177.044 177.300 -0.036 0.000 1.223 136 P CA -0.028 63.021 63.100 -0.084 0.000 0.785 136 P CB 0.752 32.474 31.700 0.037 0.000 0.923 137 T N -3.714 110.835 114.554 -0.009 0.000 3.111 137 T HA 0.328 4.678 4.350 -0.000 0.000 0.284 137 T C 0.317 175.049 174.700 0.054 0.000 0.983 137 T CA -0.143 61.973 62.100 0.027 0.000 0.900 137 T CB -0.439 68.411 68.868 -0.031 0.000 1.132 137 T HN 0.617 nan 8.240 nan 0.000 0.531 138 S N -0.242 115.422 115.700 -0.060 0.000 2.611 138 S HA 0.519 4.989 4.470 -0.000 0.000 0.268 138 S C 0.348 174.363 174.600 -0.976 0.000 1.156 138 S CA -1.120 56.856 58.200 -0.373 0.000 0.817 138 S CB 2.105 65.140 63.200 -0.276 0.000 1.122 138 S HN 0.102 nan 8.310 nan 0.000 0.466 139 R N 0.085 119.743 120.500 -1.404 0.000 2.148 139 R HA -0.044 4.296 4.340 -0.000 0.000 0.223 139 R C 0.450 176.263 176.300 -0.811 0.000 1.088 139 R CA 1.609 56.721 56.100 -1.648 0.000 0.985 139 R CB -0.522 29.001 30.300 -1.295 0.000 0.880 139 R HN 0.710 nan 8.270 nan 0.000 0.451 140 D N 0.265 120.336 120.400 -0.548 0.000 2.178 140 D HA -0.143 4.497 4.640 -0.000 0.000 0.202 140 D C 1.651 177.786 176.300 -0.274 0.000 0.974 140 D CA 1.019 54.813 54.000 -0.345 0.000 0.841 140 D CB 0.047 40.699 40.800 -0.247 0.000 0.953 140 D HN 0.311 nan 8.370 nan 0.000 0.478 141 Q N -0.608 119.026 119.800 -0.276 0.000 2.269 141 Q HA 0.110 4.450 4.340 -0.000 0.000 0.201 141 Q C 1.933 177.841 176.000 -0.154 0.000 0.946 141 Q CA 0.640 56.340 55.803 -0.171 0.000 0.877 141 Q CB 0.220 28.878 28.738 -0.133 0.000 0.963 141 Q HN 0.204 nan 8.270 nan 0.000 0.472 142 A N 1.153 123.836 122.820 -0.229 0.000 1.897 142 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 142 A C 1.970 179.473 177.584 -0.135 0.000 1.181 142 A CA 1.011 52.977 52.037 -0.119 0.000 0.620 142 A CB -0.545 18.404 19.000 -0.086 0.000 0.821 142 A HN 0.441 nan 8.150 nan 0.000 0.443 143 M N -0.504 118.901 119.600 -0.325 0.000 2.629 143 M HA -0.121 4.359 4.480 -0.000 0.000 0.257 143 M C 0.860 177.111 176.300 -0.082 0.000 1.071 143 M CA 1.410 56.413 55.300 -0.494 0.000 1.077 143 M CB -0.506 31.720 32.600 -0.624 0.000 1.423 143 M HN 0.347 nan 8.290 nan 0.000 0.508 144 Q N 0.320 120.107 119.800 -0.021 0.000 2.451 144 Q HA 0.252 4.592 4.340 -0.000 0.000 0.206 144 Q C 0.769 176.839 176.000 0.116 0.000 0.947 144 Q CA 0.681 56.516 55.803 0.052 0.000 0.937 144 Q CB 0.081 28.820 28.738 0.003 0.000 1.025 144 Q HN 0.645 nan 8.270 nan 0.000 0.511 145 A N 0.123 123.039 122.820 0.161 0.000 2.637 145 A HA 0.502 4.822 4.320 -0.000 0.000 0.258 145 A C -0.088 177.686 177.584 0.316 0.000 1.250 145 A CA -0.442 51.707 52.037 0.186 0.000 0.931 145 A CB 0.219 19.295 19.000 0.127 0.000 1.488 145 A HN 0.020 nan 8.150 nan 0.000 0.464 146 T N 1.142 115.887 114.554 0.319 0.000 2.817 146 T HA 0.462 4.811 4.350 -0.000 0.000 0.295 146 T C -0.713 174.307 174.700 0.534 0.000 0.958 146 T CA 1.144 63.465 62.100 0.367 0.000 1.157 146 T CB -0.978 68.140 68.868 0.417 0.000 0.898 146 T HN 0.568 nan 8.240 nan 0.000 0.536 147 Y N 0.999 121.490 120.300 0.318 0.000 2.689 147 Y HA 0.818 5.368 4.550 0.000 0.000 0.333 147 Y C -1.009 175.092 175.900 0.335 0.000 1.190 147 Y CA -1.827 56.471 58.100 0.330 0.000 1.063 147 Y CB 0.937 39.497 38.460 0.167 0.000 1.294 147 Y HN 0.620 nan 8.280 nan 0.000 0.466 148 A N 1.464 124.539 122.820 0.425 0.000 2.515 148 A HA 0.783 5.103 4.320 -0.000 0.000 0.298 148 A C -1.819 175.904 177.584 0.231 0.000 1.059 148 A CA -0.874 51.321 52.037 0.265 0.000 0.698 148 A CB 1.267 20.504 19.000 0.395 0.000 1.289 148 A HN 0.736 nan 8.150 nan 0.000 0.404 149 I N 1.266 121.925 120.570 0.148 0.000 2.362 149 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 149 I C -1.134 175.015 176.117 0.053 0.000 0.994 149 I CA -0.265 61.114 61.300 0.131 0.000 1.158 149 I CB 1.555 39.644 38.000 0.148 0.000 1.315 149 I HN 0.774 nan 8.210 nan 0.000 0.451 150 W N 7.867 129.059 121.300 -0.180 0.000 2.294 150 W HA 0.381 5.041 4.660 -0.000 0.000 0.314 150 W C -0.779 175.733 176.519 -0.012 0.000 1.044 150 W CA -1.124 56.103 57.345 -0.196 0.000 1.284 150 W CB 0.960 30.272 29.460 -0.247 0.000 1.231 150 W HN 0.394 nan 8.180 nan 0.000 0.419 151 D N 4.559 125.016 120.400 0.096 0.000 2.232 151 D HA 0.292 4.932 4.640 -0.000 0.000 0.242 151 D C -0.863 175.335 176.300 -0.170 0.000 1.093 151 D CA -0.362 53.578 54.000 -0.101 0.000 0.845 151 D CB 1.064 41.865 40.800 0.001 0.000 1.124 151 D HN 0.175 nan 8.370 nan 0.000 0.467 152 L N 3.282 124.287 121.223 -0.363 0.000 2.397 152 L HA 0.662 5.002 4.340 -0.000 0.000 0.271 152 L C 1.153 177.947 176.870 -0.128 0.000 1.148 152 L CA 0.848 55.477 54.840 -0.352 0.000 0.825 152 L CB 1.011 42.706 42.059 -0.606 0.000 1.117 152 L HN 0.694 nan 8.230 nan 0.000 0.456 153 G N 1.718 110.509 108.800 -0.015 0.000 2.393 153 G HA2 0.108 4.068 3.960 -0.000 0.000 0.264 153 G HA3 0.108 4.068 3.960 -0.000 0.000 0.264 153 G C -0.265 174.694 174.900 0.099 0.000 1.221 153 G CA -0.217 44.906 45.100 0.039 0.000 0.912 153 G HN 0.577 nan 8.290 nan 0.000 0.483 154 L N 0.126 121.407 121.223 0.097 0.000 2.450 154 L HA 0.269 4.609 4.340 -0.000 0.000 0.224 154 L C 0.431 177.383 176.870 0.136 0.000 1.149 154 L CA 1.065 55.969 54.840 0.106 0.000 0.816 154 L CB -0.581 41.528 42.059 0.082 0.000 0.932 154 L HN 0.380 nan 8.230 nan 0.000 0.449 155 N N -1.159 117.644 118.700 0.172 0.000 2.476 155 N HA 0.142 4.882 4.740 -0.000 0.000 0.257 155 N C 1.095 176.782 175.510 0.295 0.000 0.970 155 N CA 0.386 53.557 53.050 0.202 0.000 0.938 155 N CB 1.361 39.967 38.487 0.199 0.000 1.144 155 N HN 0.166 nan 8.380 nan 0.000 0.500 156 S N 1.003 116.874 115.700 0.286 0.000 2.368 156 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 156 S C 0.751 175.657 174.600 0.510 0.000 1.030 156 S CA 0.649 59.083 58.200 0.389 0.000 0.999 156 S CB -0.098 63.277 63.200 0.291 0.000 0.844 156 S HN 0.424 nan 8.310 nan 0.000 0.459 157 S N -0.416 115.496 115.700 0.352 0.000 2.681 157 S HA 0.693 5.163 4.470 -0.000 0.000 0.299 157 S C -1.184 173.475 174.600 0.098 0.000 1.113 157 S CA -0.796 57.553 58.200 0.248 0.000 1.013 157 S CB 1.065 64.337 63.200 0.120 0.000 1.076 157 S HN 0.443 nan 8.310 nan 0.000 0.534 158 Y N 0.188 120.295 120.300 -0.322 0.000 2.421 158 Y HA 0.555 5.105 4.550 -0.000 0.000 0.339 158 Y C -0.597 175.219 175.900 -0.140 0.000 0.996 158 Y CA -0.445 57.408 58.100 -0.411 0.000 1.046 158 Y CB 2.095 39.897 38.460 -1.098 0.000 1.226 158 Y HN 0.680 nan 8.280 nan 0.000 0.445 159 S N 6.878 122.326 115.700 -0.420 0.000 2.461 159 S HA 0.382 4.852 4.470 -0.000 0.000 0.322 159 S C -1.230 173.390 174.600 0.034 0.000 1.063 159 S CA -0.423 57.689 58.200 -0.147 0.000 1.120 159 S CB -0.299 62.777 63.200 -0.206 0.000 0.968 159 S HN 0.494 nan 8.310 nan 0.000 0.467 160 F N 3.951 124.029 119.950 0.213 0.000 2.404 160 F HA 0.540 5.067 4.527 0.000 0.000 0.339 160 F C 0.315 176.237 175.800 0.203 0.000 1.105 160 F CA -0.147 58.045 58.000 0.320 0.000 1.087 160 F CB 1.397 40.692 39.000 0.492 0.000 1.143 160 F HN 0.306 nan 8.300 nan 0.000 0.491 161 T N 5.910 120.214 114.554 -0.418 0.000 2.812 161 T HA 0.413 4.763 4.350 -0.000 0.000 0.282 161 T C -1.062 173.308 174.700 -0.551 0.000 0.990 161 T CA -0.568 61.344 62.100 -0.313 0.000 0.960 161 T CB 1.322 70.068 68.868 -0.204 0.000 0.948 161 T HN 0.558 nan 8.240 nan 0.000 0.438 162 V N 5.183 124.941 119.914 -0.261 0.000 2.383 162 V HA 0.593 4.713 4.120 -0.000 0.000 0.275 162 V C -2.451 173.479 176.094 -0.274 0.000 1.036 162 V CA -2.353 59.735 62.300 -0.353 0.000 0.889 162 V CB 0.767 32.391 31.823 -0.333 0.000 0.985 162 V HN 0.607 nan 8.190 nan 0.000 0.459 163 P HA 0.083 nan 4.420 nan 0.000 0.268 163 P C -0.591 176.684 177.300 -0.042 0.000 1.204 163 P CA -0.027 63.020 63.100 -0.087 0.000 0.768 163 P CB 0.390 32.074 31.700 -0.027 0.000 0.842 164 F N 4.567 124.467 119.950 -0.083 0.000 2.556 164 F HA 0.232 4.759 4.527 -0.000 0.000 0.344 164 F C 0.075 175.852 175.800 -0.039 0.000 1.255 164 F CA -0.204 57.758 58.000 -0.063 0.000 1.091 164 F CB -0.556 38.398 39.000 -0.077 0.000 1.325 164 F HN 0.132 nan 8.300 nan 0.000 0.627 165 I N 5.521 125.936 120.570 -0.259 0.000 2.306 165 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 165 I C -0.234 175.669 176.117 -0.358 0.000 1.036 165 I CA -0.112 61.084 61.300 -0.174 0.000 1.221 165 I CB 0.678 38.709 38.000 0.051 0.000 1.385 165 I HN 0.547 nan 8.210 nan 0.000 0.472 166 S N 6.518 121.974 115.700 -0.407 0.000 2.552 166 S HA 0.541 5.011 4.470 -0.000 0.000 0.272 166 S C -2.266 172.198 174.600 -0.227 0.000 1.150 166 S CA -0.930 57.035 58.200 -0.392 0.000 0.849 166 S CB 1.658 64.406 63.200 -0.753 0.000 1.113 166 S HN 0.273 nan 8.310 nan 0.000 0.458 167 P HA 0.064 nan 4.420 nan 0.000 0.214 167 P C 0.776 177.997 177.300 -0.131 0.000 1.162 167 P CA 1.449 64.480 63.100 -0.116 0.000 0.879 167 P CB -0.891 30.763 31.700 -0.077 0.000 0.786 168 T N -2.539 111.959 114.554 -0.094 0.000 2.901 168 T HA 0.092 4.442 4.350 -0.000 0.000 0.301 168 T C 0.879 175.606 174.700 0.046 0.000 1.012 168 T CA -0.073 62.014 62.100 -0.022 0.000 1.135 168 T CB 0.267 69.147 68.868 0.021 0.000 0.936 168 T HN 0.102 nan 8.240 nan 0.000 0.539 169 H N 1.434 120.598 119.070 0.157 0.000 2.422 169 H HA 0.175 4.731 4.556 -0.000 0.000 0.298 169 H C -0.088 175.219 175.328 -0.035 0.000 1.098 169 H CA 1.621 57.745 56.048 0.127 0.000 1.315 169 H CB 0.043 29.904 29.762 0.167 0.000 1.382 169 H HN 0.534 nan 8.280 nan 0.000 0.523 170 F N -1.273 118.772 119.950 0.159 0.000 2.650 170 F HA 0.504 5.031 4.527 -0.000 0.000 0.320 170 F C -0.271 175.543 175.800 0.025 0.000 1.091 170 F CA -1.042 56.968 58.000 0.016 0.000 0.962 170 F CB 1.767 40.721 39.000 -0.078 0.000 1.363 170 F HN -0.279 nan 8.300 nan 0.000 0.482 171 R N 0.774 121.307 120.500 0.055 0.000 2.744 171 R HA 0.558 4.898 4.340 -0.000 0.000 0.279 171 R C -1.243 175.101 176.300 0.074 0.000 0.977 171 R CA -1.351 54.739 56.100 -0.016 0.000 0.906 171 R CB 2.096 32.301 30.300 -0.158 0.000 1.197 171 R HN 0.417 nan 8.270 nan 0.000 0.463 172 M N 1.712 121.388 119.600 0.126 0.000 2.252 172 M HA -0.022 4.458 4.480 -0.000 0.000 0.348 172 M C 0.848 177.304 176.300 0.260 0.000 1.334 172 M CA 0.279 55.673 55.300 0.157 0.000 1.071 172 M CB 1.014 33.678 32.600 0.107 0.000 1.763 172 M HN 0.516 nan 8.290 nan 0.000 0.452 173 V N 2.816 122.883 119.914 0.256 0.000 2.535 173 V HA 0.103 4.223 4.120 -0.000 0.000 0.246 173 V C 1.142 177.323 176.094 0.144 0.000 1.045 173 V CA 1.345 63.804 62.300 0.266 0.000 1.058 173 V CB -0.598 31.355 31.823 0.218 0.000 0.689 173 V HN 0.942 nan 8.190 nan 0.000 0.461 174 G N 0.135 108.995 108.800 0.100 0.000 2.368 174 G HA2 0.468 4.428 3.960 -0.000 0.000 0.320 174 G HA3 0.468 4.428 3.960 -0.000 0.000 0.320 174 G C -0.333 174.599 174.900 0.053 0.000 1.158 174 G CA -0.155 44.979 45.100 0.056 0.000 0.912 174 G HN 0.150 nan 8.290 nan 0.000 0.456 175 T N 2.450 117.028 114.554 0.041 0.000 2.851 175 T HA 0.199 4.549 4.350 -0.000 0.000 0.298 175 T C 0.315 175.030 174.700 0.025 0.000 0.977 175 T CA 0.373 62.493 62.100 0.034 0.000 1.126 175 T CB 1.882 70.765 68.868 0.025 0.000 0.916 175 T HN 0.653 nan 8.240 nan 0.000 0.529 176 D N 1.233 121.648 120.400 0.026 0.000 3.137 176 D HA 0.169 4.809 4.640 -0.000 0.000 0.236 176 D C 0.322 176.635 176.300 0.022 0.000 1.557 176 D CA -0.092 53.921 54.000 0.022 0.000 1.305 176 D CB 0.716 41.530 40.800 0.023 0.000 1.065 176 D HN 0.439 nan 8.370 nan 0.000 0.290 177 Q N 0.494 120.307 119.800 0.022 0.000 2.266 177 Q HA 0.678 5.018 4.340 -0.000 0.000 0.261 177 Q C -1.130 174.883 176.000 0.021 0.000 0.985 177 Q CA -0.988 54.828 55.803 0.022 0.000 0.873 177 Q CB 1.938 30.689 28.738 0.021 0.000 1.306 177 Q HN 0.309 nan 8.270 nan 0.000 0.447 178 A N 2.688 125.519 122.820 0.019 0.000 2.346 178 A HA 0.418 4.738 4.320 -0.000 0.000 0.252 178 A C -0.199 177.393 177.584 0.012 0.000 1.089 178 A CA -0.029 52.016 52.037 0.012 0.000 0.797 178 A CB 0.332 19.339 19.000 0.012 0.000 1.047 178 A HN 0.956 nan 8.150 nan 0.000 0.494 179 N N -1.383 117.321 118.700 0.006 0.000 3.449 179 N HA 0.131 4.871 4.740 -0.000 0.000 0.312 179 N C 0.020 175.531 175.510 0.000 0.000 1.557 179 N CA 0.175 53.230 53.050 0.008 0.000 0.864 179 N CB 0.142 38.638 38.487 0.016 0.000 1.799 179 N HN 0.666 nan 8.380 nan 0.000 0.554 180 I N -2.113 118.457 120.570 0.001 0.000 3.419 180 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 180 I C 1.837 177.947 176.117 -0.013 0.000 1.268 180 I CA 1.163 62.457 61.300 -0.009 0.000 1.414 180 I CB -0.286 37.710 38.000 -0.007 0.000 1.074 180 I HN 0.671 nan 8.210 nan 0.000 0.457 181 T N -2.705 111.850 114.554 0.001 0.000 3.022 181 T HA 0.168 4.518 4.350 -0.000 0.000 0.250 181 T C 1.527 176.244 174.700 0.027 0.000 1.060 181 T CA 0.063 62.169 62.100 0.010 0.000 1.013 181 T CB -0.206 68.677 68.868 0.025 0.000 0.982 181 T HN 0.219 nan 8.240 nan 0.000 0.508 182 N N 1.220 119.936 118.700 0.026 0.000 2.187 182 N HA 0.130 4.870 4.740 -0.000 0.000 0.190 182 N C 0.693 176.239 175.510 0.061 0.000 1.052 182 N CA 0.873 53.952 53.050 0.048 0.000 0.863 182 N CB -0.224 38.280 38.487 0.028 0.000 1.041 182 N HN 0.259 nan 8.380 nan 0.000 0.447 183 V N 0.364 120.283 119.914 0.008 0.000 3.336 183 V HA 0.303 4.423 4.120 -0.000 0.000 0.314 183 V C -0.542 175.524 176.094 -0.047 0.000 1.088 183 V CA -0.320 61.963 62.300 -0.029 0.000 1.033 183 V CB 1.500 33.258 31.823 -0.108 0.000 1.181 183 V HN 0.245 nan 8.190 nan 0.000 0.449 184 D N 0.047 120.402 120.400 -0.075 0.000 3.361 184 D HA 0.471 5.111 4.640 -0.000 0.000 0.246 184 D C 0.007 176.332 176.300 0.041 0.000 1.395 184 D CA 1.130 55.120 54.000 -0.018 0.000 0.839 184 D CB 0.272 41.104 40.800 0.053 0.000 1.469 184 D HN 1.089 nan 8.370 nan 0.000 0.636 185 G N 0.517 109.163 108.800 -0.256 0.000 2.587 185 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 185 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 185 G C -1.183 173.439 174.900 -0.463 0.000 1.327 185 G CA -0.466 44.466 45.100 -0.279 0.000 0.898 185 G HN 0.151 nan 8.290 nan 0.000 0.551 186 W N -1.383 119.963 121.300 0.076 0.000 3.479 186 W HA 0.521 5.181 4.660 -0.000 0.000 0.304 186 W C -0.677 175.939 176.519 0.162 0.000 1.243 186 W CA -0.750 56.672 57.345 0.128 0.000 1.202 186 W CB 1.912 31.402 29.460 0.050 0.000 1.346 186 W HN 0.536 nan 8.180 nan 0.000 0.539 187 V N 2.660 122.852 119.914 0.463 0.000 2.394 187 V HA 0.540 4.660 4.120 -0.000 0.000 0.282 187 V C 0.239 176.415 176.094 0.137 0.000 1.031 187 V CA -0.139 62.332 62.300 0.285 0.000 0.881 187 V CB 1.601 33.482 31.823 0.097 0.000 0.982 187 V HN 0.510 nan 8.190 nan 0.000 0.451 188 T N 2.230 116.799 114.554 0.025 0.000 2.907 188 T HA 0.840 5.190 4.350 -0.000 0.000 0.292 188 T C -0.887 173.630 174.700 -0.306 0.000 1.043 188 T CA -0.782 61.175 62.100 -0.239 0.000 1.003 188 T CB 1.952 70.670 68.868 -0.251 0.000 1.084 188 T HN 0.287 nan 8.240 nan 0.000 0.483 189 V N 1.611 121.180 119.914 -0.575 0.000 2.709 189 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 189 V C -1.441 174.356 176.094 -0.496 0.000 1.062 189 V CA -0.895 61.175 62.300 -0.383 0.000 0.901 189 V CB 1.408 33.075 31.823 -0.259 0.000 1.003 189 V HN 1.032 nan 8.190 nan 0.000 0.425 190 W N 1.119 122.410 121.300 -0.016 0.000 3.167 190 W HA 0.594 5.254 4.660 -0.000 0.000 0.324 190 W C -0.688 175.882 176.519 0.084 0.000 1.230 190 W CA -0.809 56.546 57.345 0.016 0.000 1.184 190 W CB 1.229 30.658 29.460 -0.051 0.000 1.414 190 W HN 0.450 nan 8.180 nan 0.000 0.551 191 Q N 2.547 122.523 119.800 0.293 0.000 2.279 191 Q HA 0.246 4.586 4.340 -0.000 0.000 0.256 191 Q C 0.379 176.369 176.000 -0.018 0.000 0.937 191 Q CA -0.478 55.368 55.803 0.071 0.000 0.933 191 Q CB 2.001 30.730 28.738 -0.016 0.000 1.189 191 Q HN 0.620 nan 8.270 nan 0.000 0.417 192 L N 3.284 124.436 121.223 -0.119 0.000 2.022 192 L HA -0.023 4.317 4.340 -0.000 0.000 0.204 192 L C 0.827 177.608 176.870 -0.149 0.000 1.076 192 L CA 1.899 56.663 54.840 -0.126 0.000 0.749 192 L CB -0.201 41.786 42.059 -0.120 0.000 0.903 192 L HN 0.847 nan 8.230 nan 0.000 0.439 193 T N -1.737 112.692 114.554 -0.209 0.000 2.943 193 T HA 0.563 4.913 4.350 -0.000 0.000 0.284 193 T C -2.574 171.991 174.700 -0.225 0.000 1.015 193 T CA -2.046 59.937 62.100 -0.195 0.000 1.042 193 T CB 1.194 69.940 68.868 -0.203 0.000 1.055 193 T HN 0.114 nan 8.240 nan 0.000 0.500 194 P HA 0.256 nan 4.420 nan 0.000 0.275 194 P C -0.542 176.648 177.300 -0.183 0.000 1.266 194 P CA -0.838 62.178 63.100 -0.140 0.000 0.793 194 P CB 0.699 32.345 31.700 -0.089 0.000 1.074 195 L N 1.025 122.191 121.223 -0.096 0.000 2.281 195 L HA 0.323 4.663 4.340 -0.000 0.000 0.285 195 L C 0.231 177.086 176.870 -0.025 0.000 1.074 195 L CA -0.037 54.769 54.840 -0.057 0.000 0.817 195 L CB 0.344 42.457 42.059 0.090 0.000 1.168 195 L HN 0.474 nan 8.230 nan 0.000 0.434 196 T N 1.481 115.963 114.554 -0.121 0.000 2.945 196 T HA 0.700 5.050 4.350 -0.000 0.000 0.286 196 T C -0.787 173.802 174.700 -0.184 0.000 1.025 196 T CA -0.540 61.374 62.100 -0.310 0.000 1.039 196 T CB 1.612 70.308 68.868 -0.287 0.000 1.068 196 T HN 0.577 nan 8.240 nan 0.000 0.497 197 Y N -1.249 119.040 120.300 -0.018 0.000 2.592 197 Y HA 0.735 5.285 4.550 -0.000 0.000 0.334 197 Y C -2.959 172.939 175.900 -0.005 0.000 1.136 197 Y CA -2.427 55.671 58.100 -0.002 0.000 1.042 197 Y CB -0.128 38.340 38.460 0.014 0.000 1.325 197 Y HN 0.663 nan 8.280 nan 0.000 0.457 198 P HA 0.483 nan 4.420 nan 0.000 0.282 198 P C -2.802 174.605 177.300 0.179 0.000 1.287 198 P CA -1.618 61.546 63.100 0.108 0.000 0.792 198 P CB 0.548 32.291 31.700 0.071 0.000 1.163 199 P HA 0.188 nan 4.420 nan 0.000 0.269 199 P C 0.746 178.087 177.300 0.068 0.000 1.215 199 P CA 0.846 64.001 63.100 0.093 0.000 0.780 199 P CB -0.074 31.660 31.700 0.056 0.000 0.898 200 G N -0.215 108.610 108.800 0.042 0.000 2.159 200 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.256 200 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.256 200 G C 0.032 174.937 174.900 0.009 0.000 0.977 200 G CA -0.046 45.066 45.100 0.020 0.000 0.652 200 G HN 0.873 nan 8.290 nan 0.000 0.531 201 C N 0.804 120.106 119.300 0.003 0.000 2.712 201 C HA 0.843 5.303 4.460 -0.000 0.000 0.308 201 C C -2.042 172.861 174.990 -0.145 0.000 1.201 201 C CA -1.723 57.278 59.018 -0.029 0.000 1.554 201 C CB 1.131 28.900 27.740 0.048 0.000 2.117 201 C HN 0.274 nan 8.230 nan 0.000 0.480 202 P HA 0.159 nan 4.420 nan 0.000 0.265 202 P C 0.558 177.649 177.300 -0.348 0.000 1.193 202 P CA 0.425 63.410 63.100 -0.191 0.000 0.765 202 P CB 0.503 32.135 31.700 -0.113 0.000 0.823 203 T N -0.210 114.076 114.554 -0.446 0.000 3.118 203 T HA 0.063 4.413 4.350 -0.000 0.000 0.260 203 T C 0.753 175.333 174.700 -0.199 0.000 1.139 203 T CA 0.879 62.612 62.100 -0.611 0.000 1.085 203 T CB -0.104 68.477 68.868 -0.477 0.000 0.934 203 T HN 0.544 nan 8.240 nan 0.000 0.518 204 S N -0.345 115.299 115.700 -0.094 0.000 2.697 204 S HA 0.847 5.317 4.470 -0.000 0.000 0.289 204 S C -1.718 172.891 174.600 0.016 0.000 1.149 204 S CA -0.256 57.949 58.200 0.008 0.000 0.850 204 S CB 1.936 65.132 63.200 -0.006 0.000 1.151 204 S HN 0.261 nan 8.310 nan 0.000 0.491 205 A N 1.634 124.483 122.820 0.048 0.000 2.589 205 A HA 0.697 5.017 4.320 -0.000 0.000 0.296 205 A C -1.659 175.883 177.584 -0.071 0.000 1.062 205 A CA -0.863 51.149 52.037 -0.042 0.000 0.686 205 A CB 1.229 20.246 19.000 0.029 0.000 1.282 205 A HN 0.751 nan 8.150 nan 0.000 0.404 206 K N 1.011 121.268 120.400 -0.238 0.000 2.201 206 K HA 0.644 4.964 4.320 -0.000 0.000 0.278 206 K C -1.118 175.411 176.600 -0.118 0.000 1.027 206 K CA 0.001 56.142 56.287 -0.243 0.000 0.909 206 K CB 1.498 33.577 32.500 -0.703 0.000 1.062 206 K HN 0.540 nan 8.250 nan 0.000 0.465 207 I N 4.224 124.868 120.570 0.124 0.000 2.354 207 I HA 0.111 4.281 4.170 -0.000 0.000 0.286 207 I C -0.639 175.686 176.117 0.346 0.000 1.007 207 I CA -1.072 60.389 61.300 0.267 0.000 1.167 207 I CB 0.963 39.182 38.000 0.364 0.000 1.320 207 I HN 0.269 nan 8.210 nan 0.000 0.458 208 L N 5.979 127.388 121.223 0.309 0.000 2.490 208 L HA 0.146 4.486 4.340 -0.000 0.000 0.274 208 L C 0.728 177.779 176.870 0.301 0.000 1.201 208 L CA 0.577 55.617 54.840 0.333 0.000 0.869 208 L CB 0.481 42.727 42.059 0.313 0.000 1.123 208 L HN 0.666 nan 8.230 nan 0.000 0.484 209 T N 2.822 117.543 114.554 0.279 0.000 2.815 209 T HA 0.761 5.110 4.350 -0.000 0.000 0.289 209 T C -0.223 174.488 174.700 0.018 0.000 1.000 209 T CA -0.838 61.328 62.100 0.110 0.000 0.958 209 T CB 0.817 69.804 68.868 0.198 0.000 0.944 209 T HN 0.413 nan 8.240 nan 0.000 0.442 210 M N 2.710 122.187 119.600 -0.205 0.000 2.727 210 M HA 0.825 5.305 4.480 -0.000 0.000 0.300 210 M C -1.148 174.898 176.300 -0.424 0.000 1.246 210 M CA -1.358 53.754 55.300 -0.314 0.000 0.835 210 M CB 2.617 34.993 32.600 -0.374 0.000 1.755 210 M HN 0.505 nan 8.290 nan 0.000 0.473 211 V N 0.831 120.479 119.914 -0.443 0.000 3.012 211 V HA 0.811 4.931 4.120 -0.000 0.000 0.307 211 V C -1.309 174.521 176.094 -0.441 0.000 1.166 211 V CA -0.098 61.864 62.300 -0.563 0.000 0.974 211 V CB 2.540 33.919 31.823 -0.741 0.000 1.040 211 V HN 1.107 nan 8.190 nan 0.000 0.428 212 S N 3.760 119.194 115.700 -0.442 0.000 2.705 212 S HA 0.944 5.414 4.470 -0.000 0.000 0.280 212 S C -0.524 173.801 174.600 -0.458 0.000 1.174 212 S CA -0.309 57.666 58.200 -0.375 0.000 0.823 212 S CB 1.657 64.690 63.200 -0.279 0.000 1.162 212 S HN 1.711 nan 8.310 nan 0.000 0.487 213 A N 0.245 122.779 122.820 -0.476 0.000 2.301 213 A HA 0.815 5.135 4.320 -0.000 0.000 0.312 213 A C 0.641 178.069 177.584 -0.261 0.000 1.182 213 A CA -0.182 51.488 52.037 -0.611 0.000 0.826 213 A CB 0.040 18.503 19.000 -0.896 0.000 1.134 213 A HN 1.282 nan 8.150 nan 0.000 0.501 214 G N 0.449 109.164 108.800 -0.141 0.000 2.563 214 G HA2 0.383 4.343 3.960 -0.000 0.000 0.283 214 G HA3 0.383 4.343 3.960 -0.000 0.000 0.283 214 G C 0.504 175.399 174.900 -0.007 0.000 1.309 214 G CA -0.438 44.624 45.100 -0.064 0.000 1.022 214 G HN 0.751 nan 8.290 nan 0.000 0.501 215 K N -0.555 119.834 120.400 -0.017 0.000 2.209 215 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 215 K C 1.708 178.311 176.600 0.004 0.000 1.048 215 K CA 1.311 57.593 56.287 -0.009 0.000 0.940 215 K CB 0.117 32.604 32.500 -0.021 0.000 0.729 215 K HN 0.346 nan 8.250 nan 0.000 0.451 216 D N 0.106 120.508 120.400 0.003 0.000 2.224 216 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 216 D C -0.006 176.282 176.300 -0.021 0.000 0.965 216 D CA 0.274 54.260 54.000 -0.023 0.000 0.852 216 D CB 0.055 40.843 40.800 -0.020 0.000 0.947 216 D HN 0.021 nan 8.370 nan 0.000 0.494 217 F N 1.147 121.030 119.950 -0.111 0.000 2.563 217 F HA 0.077 4.604 4.527 -0.000 0.000 0.363 217 F C 0.488 176.229 175.800 -0.097 0.000 1.123 217 F CA 0.331 58.270 58.000 -0.102 0.000 1.307 217 F CB 0.702 39.654 39.000 -0.080 0.000 1.115 217 F HN -0.311 nan 8.300 nan 0.000 0.592 218 S N 5.796 121.158 115.700 -0.564 0.000 2.579 218 S HA 0.796 5.266 4.470 -0.000 0.000 0.272 218 S C -2.101 172.186 174.600 -0.522 0.000 1.141 218 S CA -0.739 57.241 58.200 -0.366 0.000 0.843 218 S CB 1.407 64.478 63.200 -0.215 0.000 1.122 218 S HN 0.679 nan 8.310 nan 0.000 0.468 219 L N 2.917 123.946 121.223 -0.324 0.000 2.472 219 L HA 0.751 5.091 4.340 -0.000 0.000 0.260 219 L C -1.090 175.667 176.870 -0.189 0.000 0.963 219 L CA -0.221 54.408 54.840 -0.353 0.000 0.829 219 L CB 2.040 43.697 42.059 -0.668 0.000 1.348 219 L HN 0.983 nan 8.230 nan 0.000 0.408 220 K N 2.890 123.269 120.400 -0.035 0.000 2.495 220 K HA 0.830 5.150 4.320 -0.000 0.000 0.268 220 K C -1.063 175.642 176.600 0.174 0.000 1.008 220 K CA -1.040 55.258 56.287 0.020 0.000 0.882 220 K CB 1.823 34.208 32.500 -0.192 0.000 1.443 220 K HN 0.399 nan 8.250 nan 0.000 0.447 221 M N 0.536 120.215 119.600 0.131 0.000 3.948 221 M HA -0.115 4.365 4.480 -0.000 0.000 0.158 221 M C -2.423 173.914 176.300 0.063 0.000 1.516 221 M CA -0.021 55.324 55.300 0.074 0.000 1.066 221 M CB -1.027 31.578 32.600 0.008 0.000 1.338 221 M HN 0.524 nan 8.290 nan 0.000 0.295 222 P HA 0.426 nan 4.420 nan 0.000 0.271 222 P C -0.465 176.693 177.300 -0.236 0.000 1.220 222 P CA 0.196 63.078 63.100 -0.364 0.000 0.768 222 P CB 0.489 32.019 31.700 -0.285 0.000 0.848 223 I N -1.071 119.332 120.570 -0.277 0.000 3.848 223 I HA 0.719 4.889 4.170 -0.000 0.000 0.280 223 I C -0.683 175.357 176.117 -0.129 0.000 1.127 223 I CA -1.060 60.157 61.300 -0.138 0.000 1.295 223 I CB 1.142 39.099 38.000 -0.073 0.000 1.270 223 I HN 0.065 nan 8.210 nan 0.000 0.418 224 S N 1.573 117.236 115.700 -0.063 0.000 2.603 224 S HA 0.604 5.074 4.470 -0.000 0.000 0.274 224 S C -2.638 171.974 174.600 0.021 0.000 1.168 224 S CA -0.803 57.382 58.200 -0.025 0.000 0.963 224 S CB 1.293 64.487 63.200 -0.011 0.000 1.078 224 S HN 0.632 nan 8.310 nan 0.000 0.477 225 P HA 0.318 nan 4.420 nan 0.000 0.274 225 P C -0.699 176.678 177.300 0.128 0.000 1.264 225 P CA -0.495 62.665 63.100 0.099 0.000 0.795 225 P CB 0.295 32.085 31.700 0.151 0.000 1.064 226 A N 0.810 123.712 122.820 0.136 0.000 2.401 226 A HA 0.453 4.773 4.320 -0.000 0.000 0.259 226 A C -2.020 175.705 177.584 0.234 0.000 1.103 226 A CA -1.218 50.901 52.037 0.137 0.000 0.789 226 A CB -1.352 17.709 19.000 0.100 0.000 1.035 226 A HN 0.388 nan 8.150 nan 0.000 0.491 227 P HA 0.236 nan 4.420 nan 0.000 0.264 227 P C -0.579 176.855 177.300 0.222 0.000 1.183 227 P CA 0.392 63.559 63.100 0.112 0.000 0.763 227 P CB 0.194 31.908 31.700 0.023 0.000 0.807 228 W N 1.697 122.997 121.300 0.001 0.000 3.165 228 W HA 0.760 5.420 4.660 -0.000 0.000 0.351 228 W C -1.489 175.032 176.519 0.004 0.000 1.164 228 W CA -0.997 56.350 57.345 0.002 0.000 1.074 228 W CB 0.775 30.236 29.460 0.002 0.000 1.499 228 W HN 0.359 nan 8.180 nan 0.000 0.600 229 S N 0.751 116.510 115.700 0.098 0.000 2.614 229 S HA 0.421 4.891 4.470 -0.000 0.000 0.275 229 S C -2.053 172.706 174.600 0.264 0.000 1.161 229 S CA -1.041 57.155 58.200 -0.007 0.000 0.969 229 S CB 1.610 64.803 63.200 -0.012 0.000 1.059 229 S HN 0.390 nan 8.310 nan 0.000 0.482 230 P HA 0.070 nan 4.420 nan 0.000 0.230 230 P C 0.163 177.548 177.300 0.142 0.000 1.158 230 P CA 0.848 64.105 63.100 0.262 0.000 0.769 230 P CB 0.135 31.966 31.700 0.220 0.000 0.807 231 Q N 0.000 119.859 119.800 0.099 0.000 2.315 231 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 231 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 231 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 231 Q HN 0.000 nan 8.270 nan 0.000 0.481