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 1a97_1_D DATA FIRST_RESID 3 DATA SEQUENCE EKYIVTWDML QIHARKLASR LMPSEQWKGI IAVSRGGLVP GALLARELGI DATA SEQUENCE RHVDTVAISS YXXXXXXXLK VLKRAEGDGE GFIVIDDLVD TGGTAVAIRE DATA SEQUENCE MYPKAHFVTI FAKPAGRPLV DDYVVDIPQD TWIEQPWDMG VVFVPPIS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.651 176.600 0.085 0.000 1.382 3 E CA 0.000 56.428 56.400 0.047 0.000 0.976 3 E CB 0.000 29.719 29.700 0.031 0.000 0.812 4 K N -0.013 120.443 120.400 0.093 0.000 2.098 4 K HA 0.776 5.096 4.320 -0.000 0.000 0.257 4 K C -0.616 176.077 176.600 0.154 0.000 0.999 4 K CA -0.066 56.308 56.287 0.145 0.000 0.924 4 K CB 0.732 33.301 32.500 0.115 0.000 1.028 4 K HN 0.796 nan 8.250 nan 0.000 0.466 5 Y N 2.593 122.872 120.300 -0.035 0.000 2.447 5 Y HA 0.393 4.943 4.550 -0.000 0.000 0.325 5 Y C -0.616 175.194 175.900 -0.150 0.000 0.976 5 Y CA -1.944 56.091 58.100 -0.109 0.000 1.280 5 Y CB 0.702 39.050 38.460 -0.187 0.000 1.104 5 Y HN 0.476 nan 8.280 nan 0.000 0.486 6 I N 7.482 127.812 120.570 -0.401 0.000 2.396 6 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 6 I C -0.341 175.440 176.117 -0.560 0.000 1.056 6 I CA -0.443 60.625 61.300 -0.387 0.000 1.365 6 I CB 0.641 38.495 38.000 -0.243 0.000 1.407 6 I HN 0.285 nan 8.210 nan 0.000 0.509 7 V N 6.268 125.900 119.914 -0.470 0.000 2.350 7 V HA 0.273 4.393 4.120 -0.000 0.000 0.285 7 V C 0.590 176.479 176.094 -0.341 0.000 1.014 7 V CA -0.697 61.376 62.300 -0.378 0.000 0.831 7 V CB 1.468 33.107 31.823 -0.306 0.000 1.000 7 V HN 0.887 nan 8.190 nan 0.000 0.433 8 T N 0.051 114.467 114.554 -0.230 0.000 2.899 8 T HA 0.238 4.588 4.350 -0.000 0.000 0.284 8 T C 0.846 175.485 174.700 -0.101 0.000 1.004 8 T CA -0.336 61.658 62.100 -0.176 0.000 1.043 8 T CB 0.957 69.786 68.868 -0.064 0.000 1.013 8 T HN 0.549 nan 8.240 nan 0.000 0.518 9 W N 0.571 121.852 121.300 -0.030 0.000 2.321 9 W HA -0.106 4.554 4.660 -0.000 0.000 0.306 9 W C 2.077 178.590 176.519 -0.009 0.000 1.217 9 W CA 1.109 58.458 57.345 0.007 0.000 1.257 9 W CB -0.389 29.088 29.460 0.028 0.000 1.145 9 W HN 0.732 nan 8.180 nan 0.000 0.509 10 D N -0.433 120.091 120.400 0.205 0.000 2.123 10 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 10 D C 2.116 178.414 176.300 -0.003 0.000 0.992 10 D CA 1.524 55.576 54.000 0.086 0.000 0.833 10 D CB -0.474 40.356 40.800 0.049 0.000 0.954 10 D HN 0.083 nan 8.370 nan 0.000 0.455 11 M N 0.090 119.661 119.600 -0.048 0.000 2.156 11 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 11 M C 2.296 178.420 176.300 -0.292 0.000 1.067 11 M CA 0.551 55.735 55.300 -0.194 0.000 1.131 11 M CB -1.015 31.512 32.600 -0.121 0.000 1.368 11 M HN 0.045 nan 8.290 nan 0.000 0.416 12 L N 0.634 121.836 121.223 -0.036 0.000 2.083 12 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 12 L C 2.457 179.365 176.870 0.063 0.000 1.083 12 L CA 1.856 56.748 54.840 0.087 0.000 0.752 12 L CB -0.740 41.404 42.059 0.141 0.000 0.899 12 L HN 0.402 nan 8.230 nan 0.000 0.433 13 Q N -0.670 119.167 119.800 0.062 0.000 2.119 13 Q HA -0.164 4.176 4.340 -0.000 0.000 0.201 13 Q C 2.227 178.220 176.000 -0.012 0.000 0.972 13 Q CA 1.775 57.615 55.803 0.062 0.000 0.847 13 Q CB -0.114 28.673 28.738 0.081 0.000 0.903 13 Q HN 0.656 nan 8.270 nan 0.000 0.433 14 I N 0.260 120.765 120.570 -0.108 0.000 2.252 14 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 14 I C 2.040 178.105 176.117 -0.086 0.000 1.102 14 I CA 0.911 62.133 61.300 -0.130 0.000 1.385 14 I CB -0.394 37.481 38.000 -0.209 0.000 1.064 14 I HN 0.322 nan 8.210 nan 0.000 0.414 15 H N 0.787 119.843 119.070 -0.022 0.000 2.389 15 H HA -0.012 4.544 4.556 -0.000 0.000 0.299 15 H C 2.372 177.657 175.328 -0.072 0.000 1.081 15 H CA 1.375 57.375 56.048 -0.080 0.000 1.345 15 H CB -0.506 29.148 29.762 -0.179 0.000 1.393 15 H HN 0.331 nan 8.280 nan 0.000 0.520 16 A N 1.382 124.246 122.820 0.072 0.000 1.933 16 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 16 A C 2.493 180.094 177.584 0.028 0.000 1.175 16 A CA 1.370 53.433 52.037 0.044 0.000 0.628 16 A CB -0.350 18.689 19.000 0.065 0.000 0.814 16 A HN 0.305 nan 8.150 nan 0.000 0.444 17 R N -0.714 119.801 120.500 0.026 0.000 2.090 17 R HA -0.060 4.280 4.340 -0.000 0.000 0.228 17 R C 2.616 178.927 176.300 0.017 0.000 1.110 17 R CA 1.495 57.607 56.100 0.019 0.000 0.973 17 R CB -0.306 30.002 30.300 0.014 0.000 0.869 17 R HN 0.544 nan 8.270 nan 0.000 0.440 18 K N 1.032 121.444 120.400 0.021 0.000 2.097 18 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 18 K C 1.883 178.483 176.600 -0.001 0.000 1.050 18 K CA 1.391 57.687 56.287 0.013 0.000 0.938 18 K CB -0.780 31.736 32.500 0.026 0.000 0.718 18 K HN 0.082 nan 8.250 nan 0.000 0.442 19 L N 0.220 121.439 121.223 -0.006 0.000 2.109 19 L HA 0.198 4.538 4.340 -0.000 0.000 0.207 19 L C 2.728 179.602 176.870 0.006 0.000 1.086 19 L CA 1.911 56.742 54.840 -0.016 0.000 0.760 19 L CB -0.573 41.466 42.059 -0.034 0.000 0.910 19 L HN 0.372 nan 8.230 nan 0.000 0.437 20 A N -0.786 122.041 122.820 0.012 0.000 1.933 20 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 20 A C 2.458 180.069 177.584 0.044 0.000 1.175 20 A CA 1.895 53.947 52.037 0.026 0.000 0.628 20 A CB -1.059 17.955 19.000 0.024 0.000 0.814 20 A HN 0.648 nan 8.150 nan 0.000 0.444 21 S N -0.169 115.551 115.700 0.032 0.000 2.423 21 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 21 S C 1.822 176.445 174.600 0.040 0.000 1.014 21 S CA 1.064 59.283 58.200 0.032 0.000 0.965 21 S CB -0.400 62.811 63.200 0.018 0.000 0.785 21 S HN 0.637 nan 8.310 nan 0.000 0.495 22 R N 0.524 121.049 120.500 0.041 0.000 2.240 22 R HA 0.301 4.641 4.340 -0.000 0.000 0.203 22 R C 1.446 177.806 176.300 0.101 0.000 1.011 22 R CA 0.559 56.689 56.100 0.050 0.000 1.007 22 R CB -0.329 29.991 30.300 0.033 0.000 0.911 22 R HN 0.426 nan 8.270 nan 0.000 0.468 23 L N 0.394 121.700 121.223 0.138 0.000 2.592 23 L HA 0.154 4.494 4.340 -0.000 0.000 0.227 23 L C 0.438 177.516 176.870 0.346 0.000 1.127 23 L CA -0.227 54.786 54.840 0.289 0.000 0.884 23 L CB -0.004 42.175 42.059 0.200 0.000 1.065 23 L HN 0.098 nan 8.230 nan 0.000 0.457 24 M N 0.828 120.522 119.600 0.157 0.000 2.243 24 M HA 0.229 4.709 4.480 -0.000 0.000 0.341 24 M C -2.068 174.232 176.300 0.001 0.000 1.130 24 M CA -1.738 53.611 55.300 0.082 0.000 1.162 24 M CB -0.175 32.450 32.600 0.042 0.000 1.497 24 M HN -0.245 nan 8.290 nan 0.000 0.456 25 P HA 0.192 nan 4.420 nan 0.000 0.276 25 P C 0.425 177.689 177.300 -0.060 0.000 1.244 25 P CA -0.273 62.788 63.100 -0.063 0.000 0.801 25 P CB 0.479 32.115 31.700 -0.107 0.000 1.006 26 S N 0.341 116.053 115.700 0.019 0.000 2.402 26 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 26 S C 1.260 175.864 174.600 0.006 0.000 1.021 26 S CA 1.055 59.320 58.200 0.109 0.000 0.974 26 S CB -0.908 62.347 63.200 0.092 0.000 0.800 26 S HN 0.395 nan 8.310 nan 0.000 0.484 27 E N 2.055 122.204 120.200 -0.084 0.000 2.333 27 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 27 E C 1.966 178.428 176.600 -0.230 0.000 1.007 27 E CA 1.185 57.513 56.400 -0.120 0.000 0.845 27 E CB -0.448 29.191 29.700 -0.102 0.000 0.766 27 E HN 0.980 nan 8.360 nan 0.000 0.507 28 Q N -0.696 118.836 119.800 -0.448 0.000 2.415 28 Q HA 0.009 4.349 4.340 -0.000 0.000 0.206 28 Q C -0.455 175.048 176.000 -0.827 0.000 0.946 28 Q CA 0.036 55.424 55.803 -0.691 0.000 0.951 28 Q CB -0.034 28.152 28.738 -0.920 0.000 1.026 28 Q HN 0.241 nan 8.270 nan 0.000 0.510 29 W N -0.691 120.533 121.300 -0.125 0.000 2.736 29 W HA 0.599 5.259 4.660 -0.000 0.000 0.335 29 W C 0.735 177.095 176.519 -0.264 0.000 1.059 29 W CA -0.678 56.558 57.345 -0.180 0.000 1.226 29 W CB 1.730 31.105 29.460 -0.142 0.000 1.416 29 W HN -0.154 nan 8.180 nan 0.000 0.505 30 K N 1.366 121.652 120.400 -0.191 0.000 2.308 30 K HA 0.627 4.947 4.320 -0.000 0.000 0.197 30 K C 0.639 176.812 176.600 -0.712 0.000 1.049 30 K CA 0.982 56.975 56.287 -0.489 0.000 0.991 30 K CB 0.289 32.384 32.500 -0.675 0.000 0.836 30 K HN 0.813 nan 8.250 nan 0.000 0.500 31 G N -1.115 107.218 108.800 -0.778 0.000 2.342 31 G HA2 0.497 4.457 3.960 -0.000 0.000 0.297 31 G HA3 0.497 4.457 3.960 -0.000 0.000 0.297 31 G C -1.893 172.972 174.900 -0.059 0.000 1.313 31 G CA -0.483 44.383 45.100 -0.391 0.000 0.830 31 G HN 0.198 nan 8.290 nan 0.000 0.506 32 I N 0.270 120.964 120.570 0.207 0.000 2.582 32 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 32 I C -0.722 175.500 176.117 0.175 0.000 1.066 32 I CA -0.760 60.623 61.300 0.137 0.000 1.053 32 I CB 2.407 40.417 38.000 0.018 0.000 1.241 32 I HN 0.258 nan 8.210 nan 0.000 0.421 33 I N 5.317 125.924 120.570 0.062 0.000 2.359 33 I HA 0.446 4.616 4.170 -0.000 0.000 0.284 33 I C 0.290 176.375 176.117 -0.054 0.000 1.018 33 I CA -0.434 60.827 61.300 -0.064 0.000 1.173 33 I CB 1.516 39.319 38.000 -0.328 0.000 1.326 33 I HN 0.593 nan 8.210 nan 0.000 0.462 34 A N 6.613 129.418 122.820 -0.024 0.000 2.328 34 A HA 0.551 4.871 4.320 -0.000 0.000 0.284 34 A C -0.081 177.497 177.584 -0.009 0.000 1.160 34 A CA -0.392 51.639 52.037 -0.010 0.000 0.818 34 A CB 0.604 19.596 19.000 -0.012 0.000 1.087 34 A HN 0.477 nan 8.150 nan 0.000 0.504 35 V N 3.288 123.213 119.914 0.019 0.000 2.427 35 V HA 0.166 4.286 4.120 -0.000 0.000 0.268 35 V C 1.072 177.168 176.094 0.004 0.000 1.046 35 V CA -0.022 62.295 62.300 0.028 0.000 0.970 35 V CB 0.818 32.686 31.823 0.076 0.000 1.001 35 V HN 0.926 nan 8.190 nan 0.000 0.476 36 S N 4.969 120.664 115.700 -0.008 0.000 2.531 36 S HA 0.260 4.730 4.470 -0.000 0.000 0.279 36 S C 1.111 175.701 174.600 -0.018 0.000 1.305 36 S CA -0.280 57.903 58.200 -0.029 0.000 1.058 36 S CB 0.324 63.510 63.200 -0.022 0.000 0.899 36 S HN 0.738 nan 8.310 nan 0.000 0.493 37 R N 3.143 123.618 120.500 -0.042 0.000 2.307 37 R HA 0.170 4.510 4.340 -0.000 0.000 0.200 37 R C 2.369 178.540 176.300 -0.215 0.000 0.893 37 R CA 0.519 56.547 56.100 -0.120 0.000 1.042 37 R CB -0.347 29.873 30.300 -0.132 0.000 1.059 37 R HN 0.750 nan 8.270 nan 0.000 0.530 38 G N 0.742 109.477 108.800 -0.109 0.000 2.469 38 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 38 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 38 G C 1.278 176.128 174.900 -0.083 0.000 1.136 38 G CA 1.016 46.077 45.100 -0.065 0.000 0.759 38 G HN 0.428 nan 8.290 nan 0.000 0.562 39 G N -0.051 108.729 108.800 -0.032 0.000 2.985 39 G HA2 0.223 4.183 3.960 -0.000 0.000 0.209 39 G HA3 0.223 4.183 3.960 -0.000 0.000 0.209 39 G C 1.575 176.446 174.900 -0.047 0.000 1.165 39 G CA -0.042 45.058 45.100 -0.001 0.000 0.776 39 G HN 0.411 nan 8.290 nan 0.000 0.541 40 L N 0.037 121.183 121.223 -0.127 0.000 1.994 40 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 40 L C 2.873 179.699 176.870 -0.073 0.000 1.071 40 L CA 0.803 55.577 54.840 -0.110 0.000 0.745 40 L CB -0.635 41.332 42.059 -0.154 0.000 0.892 40 L HN 0.084 nan 8.230 nan 0.000 0.431 41 V N -0.167 119.679 119.914 -0.114 0.000 2.358 41 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 41 V C -0.221 175.947 176.094 0.124 0.000 1.047 41 V CA 1.901 64.235 62.300 0.056 0.000 1.035 41 V CB -1.458 30.496 31.823 0.218 0.000 0.658 41 V HN 0.307 nan 8.190 nan 0.000 0.452 42 P HA -0.069 nan 4.420 nan 0.000 0.217 42 P C 1.702 179.038 177.300 0.060 0.000 1.151 42 P CA 1.676 64.851 63.100 0.124 0.000 0.828 42 P CB -0.267 31.512 31.700 0.131 0.000 0.788 43 G N 0.029 108.848 108.800 0.032 0.000 2.422 43 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 43 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 43 G C 1.595 176.503 174.900 0.014 0.000 1.140 43 G CA 0.812 45.918 45.100 0.010 0.000 0.775 43 G HN 0.292 nan 8.290 nan 0.000 0.545 44 A N 0.481 123.316 122.820 0.023 0.000 1.930 44 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 44 A C 2.388 179.991 177.584 0.031 0.000 1.175 44 A CA 0.979 53.030 52.037 0.023 0.000 0.627 44 A CB -0.284 18.730 19.000 0.023 0.000 0.815 44 A HN 0.353 nan 8.150 nan 0.000 0.443 45 L N -0.726 120.527 121.223 0.049 0.000 2.072 45 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 45 L C 2.515 179.404 176.870 0.031 0.000 1.079 45 L CA 0.813 55.683 54.840 0.050 0.000 0.752 45 L CB -0.527 41.579 42.059 0.079 0.000 0.906 45 L HN 0.353 nan 8.230 nan 0.000 0.436 46 L N -0.191 121.043 121.223 0.020 0.000 2.046 46 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 46 L C 2.884 179.756 176.870 0.003 0.000 1.077 46 L CA 1.141 55.982 54.840 0.001 0.000 0.747 46 L CB -0.719 41.322 42.059 -0.030 0.000 0.896 46 L HN 0.245 nan 8.230 nan 0.000 0.432 47 A N -0.307 122.517 122.820 0.006 0.000 2.024 47 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 47 A C 2.459 180.056 177.584 0.021 0.000 1.164 47 A CA 1.448 53.494 52.037 0.015 0.000 0.643 47 A CB -0.497 18.515 19.000 0.019 0.000 0.806 47 A HN 0.268 nan 8.150 nan 0.000 0.451 48 R N -0.245 120.266 120.500 0.019 0.000 2.062 48 R HA -0.068 4.272 4.340 -0.000 0.000 0.226 48 R C 1.657 177.969 176.300 0.021 0.000 1.125 48 R CA 1.511 57.622 56.100 0.018 0.000 0.966 48 R CB -0.345 29.965 30.300 0.017 0.000 0.861 48 R HN 0.488 nan 8.270 nan 0.000 0.433 49 E N 0.915 121.129 120.200 0.023 0.000 2.072 49 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 49 E C 2.058 178.678 176.600 0.033 0.000 0.985 49 E CA 0.875 57.290 56.400 0.025 0.000 0.801 49 E CB -0.162 29.553 29.700 0.025 0.000 0.750 49 E HN 0.359 nan 8.360 nan 0.000 0.452 50 L N -0.255 120.992 121.223 0.040 0.000 2.554 50 L HA 0.131 4.471 4.340 -0.000 0.000 0.226 50 L C 1.168 178.072 176.870 0.057 0.000 1.137 50 L CA 0.423 55.301 54.840 0.063 0.000 0.863 50 L CB -0.321 41.790 42.059 0.086 0.000 0.985 50 L HN 0.207 nan 8.230 nan 0.000 0.451 51 G N 1.491 110.314 108.800 0.040 0.000 2.221 51 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.265 51 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.265 51 G C 0.108 175.032 174.900 0.040 0.000 1.041 51 G CA -0.086 45.034 45.100 0.034 0.000 0.807 51 G HN 0.332 nan 8.290 nan 0.000 0.502 52 I N -0.541 120.055 120.570 0.044 0.000 2.325 52 I HA 0.344 4.513 4.170 -0.000 0.000 0.291 52 I C 1.535 177.685 176.117 0.055 0.000 1.019 52 I CA -0.651 60.680 61.300 0.053 0.000 1.302 52 I CB 1.304 39.334 38.000 0.050 0.000 1.401 52 I HN 0.069 nan 8.210 nan 0.000 0.485 53 R N 2.182 122.722 120.500 0.067 0.000 2.265 53 R HA 0.038 4.378 4.340 -0.000 0.000 0.194 53 R C 0.486 176.834 176.300 0.080 0.000 0.931 53 R CA 0.091 56.225 56.100 0.058 0.000 1.032 53 R CB 0.072 30.398 30.300 0.043 0.000 0.980 53 R HN 0.523 nan 8.270 nan 0.000 0.497 54 H N 0.860 119.945 119.070 0.026 0.000 3.008 54 H HA 0.244 4.800 4.556 -0.000 0.000 0.268 54 H C -1.177 174.194 175.328 0.072 0.000 1.323 54 H CA -0.384 55.696 56.048 0.053 0.000 1.401 54 H CB 0.213 30.008 29.762 0.055 0.000 1.556 54 H HN -0.199 nan 8.280 nan 0.000 0.502 55 V N 5.077 125.035 119.914 0.074 0.000 2.448 55 V HA 0.234 4.354 4.120 -0.000 0.000 0.295 55 V C -0.159 175.954 176.094 0.033 0.000 1.025 55 V CA -0.709 61.646 62.300 0.091 0.000 0.859 55 V CB 1.639 33.485 31.823 0.037 0.000 0.988 55 V HN 0.753 nan 8.190 nan 0.000 0.431 56 D N 1.971 122.419 120.400 0.080 0.000 2.493 56 D HA 0.771 5.411 4.640 -0.000 0.000 0.239 56 D C -0.331 175.966 176.300 -0.005 0.000 1.049 56 D CA -0.053 53.960 54.000 0.021 0.000 1.008 56 D CB 2.715 43.542 40.800 0.045 0.000 1.398 56 D HN 0.703 nan 8.370 nan 0.000 0.513 57 T N -2.450 112.093 114.554 -0.018 0.000 2.916 57 T HA 0.689 5.039 4.350 -0.000 0.000 0.292 57 T C -1.021 173.673 174.700 -0.010 0.000 1.064 57 T CA -0.882 61.206 62.100 -0.020 0.000 1.011 57 T CB 1.467 70.325 68.868 -0.017 0.000 1.152 57 T HN 0.189 nan 8.240 nan 0.000 0.510 58 V N 0.567 120.483 119.914 0.004 0.000 2.532 58 V HA 0.730 4.850 4.120 -0.000 0.000 0.294 58 V C -0.897 175.217 176.094 0.033 0.000 1.036 58 V CA -0.548 61.780 62.300 0.045 0.000 0.876 58 V CB 0.913 32.803 31.823 0.112 0.000 1.012 58 V HN 1.458 nan 8.190 nan 0.000 0.432 59 A N 6.852 129.687 122.820 0.025 0.000 2.273 59 A HA 0.882 5.202 4.320 -0.000 0.000 0.320 59 A C 0.174 177.767 177.584 0.014 0.000 1.358 59 A CA 0.351 52.397 52.037 0.015 0.000 0.910 59 A CB 0.648 19.652 19.000 0.007 0.000 1.159 59 A HN 1.908 nan 8.150 nan 0.000 0.526 60 I N 0.625 121.204 120.570 0.015 0.000 3.468 60 I HA 0.880 5.050 4.170 -0.000 0.000 0.299 60 I C 0.670 176.792 176.117 0.009 0.000 1.141 60 I CA -0.430 60.875 61.300 0.008 0.000 0.950 60 I CB 1.052 39.055 38.000 0.005 0.000 1.522 60 I HN 0.827 nan 8.210 nan 0.000 0.699 61 S N -0.202 115.502 115.700 0.006 0.000 2.535 61 S HA 0.696 5.166 4.470 -0.000 0.000 0.272 61 S C -0.333 174.272 174.600 0.010 0.000 1.149 61 S CA 0.193 58.399 58.200 0.010 0.000 0.888 61 S CB 0.931 64.135 63.200 0.007 0.000 1.110 61 S HN 2.198 nan 8.310 nan 0.000 0.463 62 S N 2.312 118.022 115.700 0.015 0.000 2.404 62 S HA 0.769 5.239 4.470 -0.000 0.000 0.309 62 S C -0.265 174.343 174.600 0.013 0.000 1.076 62 S CA -0.109 58.101 58.200 0.016 0.000 1.095 62 S CB -0.219 62.996 63.200 0.024 0.000 0.972 62 S HN 1.313 nan 8.310 nan 0.000 0.484 72 K N 0.940 121.334 120.400 -0.010 0.000 2.267 72 K HA 0.909 5.229 4.320 -0.000 0.000 0.282 72 K C -0.024 176.570 176.600 -0.010 0.000 1.078 72 K CA 0.231 56.513 56.287 -0.009 0.000 0.903 72 K CB -0.111 32.387 32.500 -0.004 0.000 1.111 72 K HN 2.234 nan 8.250 nan 0.000 0.475 73 V N 4.217 124.122 119.914 -0.015 0.000 2.276 73 V HA 0.283 4.403 4.120 -0.000 0.000 0.249 73 V C 1.283 177.372 176.094 -0.007 0.000 1.160 73 V CA -0.209 62.083 62.300 -0.014 0.000 1.042 73 V CB -0.565 31.242 31.823 -0.027 0.000 1.224 73 V HN 0.871 nan 8.190 nan 0.000 0.496 74 L N 2.808 124.030 121.223 -0.002 0.000 2.012 74 L HA 0.101 4.441 4.340 -0.000 0.000 0.210 74 L C 1.399 178.269 176.870 0.001 0.000 1.073 74 L CA 2.272 57.112 54.840 0.000 0.000 0.748 74 L CB -0.679 41.381 42.059 0.003 0.000 0.891 74 L HN 0.767 nan 8.230 nan 0.000 0.431 75 K N -0.354 120.049 120.400 0.006 0.000 2.568 75 K HA 0.836 5.156 4.320 -0.000 0.000 0.273 75 K C -0.790 175.824 176.600 0.023 0.000 0.951 75 K CA -0.076 56.217 56.287 0.009 0.000 0.854 75 K CB 1.396 33.901 32.500 0.007 0.000 1.424 75 K HN 0.098 nan 8.250 nan 0.000 0.427 76 R N -0.214 120.305 120.500 0.032 0.000 2.680 76 R HA 0.936 5.276 4.340 -0.000 0.000 0.269 76 R C -0.190 176.159 176.300 0.082 0.000 1.026 76 R CA -0.220 55.925 56.100 0.076 0.000 0.889 76 R CB 0.659 30.989 30.300 0.049 0.000 1.241 76 R HN 2.261 nan 8.270 nan 0.000 0.463 77 A N 0.867 123.773 122.820 0.143 0.000 2.351 77 A HA 0.571 4.891 4.320 -0.000 0.000 0.257 77 A C -0.086 177.563 177.584 0.109 0.000 1.087 77 A CA -0.314 51.763 52.037 0.067 0.000 0.798 77 A CB 0.184 19.138 19.000 -0.078 0.000 1.033 77 A HN 0.802 nan 8.150 nan 0.000 0.488 78 E N -0.067 120.149 120.200 0.028 0.000 2.349 78 E HA 0.485 4.835 4.350 -0.000 0.000 0.265 78 E C 0.576 177.179 176.600 0.005 0.000 1.064 78 E CA 0.698 57.110 56.400 0.020 0.000 0.886 78 E CB 0.896 30.606 29.700 0.018 0.000 1.036 78 E HN 1.340 nan 8.360 nan 0.000 0.413 79 G N 2.205 111.014 108.800 0.014 0.000 2.631 79 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.504 79 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.504 79 G C -0.206 174.727 174.900 0.055 0.000 1.306 79 G CA -0.128 44.986 45.100 0.023 0.000 0.897 79 G HN 0.710 nan 8.290 nan 0.000 0.520 80 D N -0.792 119.654 120.400 0.076 0.000 2.349 80 D HA 0.429 5.069 4.640 -0.000 0.000 0.214 80 D C 1.668 178.101 176.300 0.221 0.000 1.063 80 D CA 1.045 55.102 54.000 0.096 0.000 0.847 80 D CB -0.069 40.767 40.800 0.060 0.000 0.933 80 D HN 2.275 nan 8.370 nan 0.000 0.513 81 G N -0.813 108.116 108.800 0.216 0.000 2.171 81 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.238 81 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.238 81 G C 0.161 175.270 174.900 0.349 0.000 1.039 81 G CA 0.093 45.316 45.100 0.206 0.000 0.759 81 G HN 0.789 nan 8.290 nan 0.000 0.501 82 E N -0.049 120.356 120.200 0.341 0.000 2.265 82 E HA 0.632 4.982 4.350 -0.000 0.000 0.272 82 E C 1.842 178.650 176.600 0.347 0.000 1.067 82 E CA 0.837 57.414 56.400 0.295 0.000 0.900 82 E CB 0.210 30.027 29.700 0.196 0.000 1.017 82 E HN 2.219 nan 8.360 nan 0.000 0.431 83 G N 1.609 110.582 108.800 0.288 0.000 2.176 83 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.253 83 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.253 83 G C 0.131 175.155 174.900 0.208 0.000 0.979 83 G CA 0.242 45.465 45.100 0.205 0.000 0.641 83 G HN 0.585 nan 8.290 nan 0.000 0.530 84 F N -0.065 120.004 119.950 0.199 0.000 2.411 84 F HA 0.796 5.323 4.527 -0.000 0.000 0.324 84 F C 0.940 176.715 175.800 -0.042 0.000 1.086 84 F CA -0.996 57.040 58.000 0.059 0.000 1.028 84 F CB 1.131 40.110 39.000 -0.035 0.000 1.284 84 F HN -0.060 nan 8.300 nan 0.000 0.501 85 I N 1.846 122.427 120.570 0.018 0.000 2.439 85 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 85 I C -1.296 174.801 176.117 -0.032 0.000 1.021 85 I CA -0.765 60.448 61.300 -0.145 0.000 1.091 85 I CB 1.717 39.435 38.000 -0.469 0.000 1.242 85 I HN 0.076 nan 8.210 nan 0.000 0.439 86 V N 7.380 127.320 119.914 0.043 0.000 2.385 86 V HA 0.382 4.502 4.120 -0.000 0.000 0.269 86 V C 0.040 176.268 176.094 0.223 0.000 1.043 86 V CA -0.242 62.109 62.300 0.084 0.000 0.906 86 V CB 1.601 33.470 31.823 0.076 0.000 0.995 86 V HN 0.524 nan 8.190 nan 0.000 0.467 87 I N 4.002 124.644 120.570 0.121 0.000 2.646 87 I HA 0.675 4.845 4.170 -0.000 0.000 0.299 87 I C -1.101 175.094 176.117 0.129 0.000 1.036 87 I CA -0.235 61.115 61.300 0.084 0.000 1.074 87 I CB 2.192 40.191 38.000 -0.002 0.000 1.258 87 I HN 0.593 nan 8.210 nan 0.000 0.430 88 D N 3.434 123.898 120.400 0.107 0.000 2.570 88 D HA 0.196 4.836 4.640 -0.000 0.000 0.244 88 D C 0.005 176.363 176.300 0.096 0.000 1.178 88 D CA -0.280 53.799 54.000 0.131 0.000 0.881 88 D CB 1.926 42.864 40.800 0.231 0.000 1.453 88 D HN 0.625 nan 8.370 nan 0.000 0.447 89 D N 0.524 121.021 120.400 0.161 0.000 2.149 89 D HA 0.008 4.648 4.640 -0.000 0.000 0.201 89 D C 0.875 177.317 176.300 0.237 0.000 0.972 89 D CA 0.820 54.970 54.000 0.249 0.000 0.835 89 D CB 0.194 41.251 40.800 0.429 0.000 0.966 89 D HN 0.360 nan 8.370 nan 0.000 0.476 90 L N -2.592 118.723 121.223 0.153 0.000 2.720 90 L HA 0.615 4.955 4.340 -0.000 0.000 0.261 90 L C -1.459 175.432 176.870 0.034 0.000 1.046 90 L CA -1.417 53.485 54.840 0.102 0.000 0.886 90 L CB 2.443 44.551 42.059 0.082 0.000 1.493 90 L HN -0.157 nan 8.230 nan 0.000 0.407 91 V N -1.442 118.460 119.914 -0.021 0.000 2.398 91 V HA 0.497 4.617 4.120 -0.000 0.000 0.282 91 V C -0.223 175.837 176.094 -0.056 0.000 1.014 91 V CA -0.273 62.015 62.300 -0.020 0.000 0.838 91 V CB 0.762 32.563 31.823 -0.037 0.000 1.018 91 V HN 0.972 nan 8.190 nan 0.000 0.432 92 D N 4.775 125.153 120.400 -0.037 0.000 2.191 92 D HA 0.021 4.661 4.640 -0.000 0.000 0.221 92 D C 1.779 178.061 176.300 -0.030 0.000 1.006 92 D CA 2.412 56.385 54.000 -0.047 0.000 0.910 92 D CB 0.415 41.196 40.800 -0.032 0.000 1.031 92 D HN 0.733 nan 8.370 nan 0.000 0.447 93 T N -2.088 112.463 114.554 -0.006 0.000 3.021 93 T HA 0.361 4.711 4.350 -0.000 0.000 0.245 93 T C 1.490 176.195 174.700 0.008 0.000 1.028 93 T CA 1.622 63.722 62.100 -0.000 0.000 1.139 93 T CB 0.123 68.996 68.868 0.010 0.000 0.884 93 T HN 0.375 nan 8.240 nan 0.000 0.457 94 G N -0.467 108.347 108.800 0.024 0.000 2.168 94 G HA2 0.040 4.000 3.960 -0.000 0.000 0.197 94 G HA3 0.040 4.000 3.960 -0.000 0.000 0.197 94 G C 1.329 176.248 174.900 0.032 0.000 0.997 94 G CA 0.433 45.559 45.100 0.044 0.000 0.658 94 G HN 1.041 nan 8.290 nan 0.000 0.513 95 G N 0.424 109.237 108.800 0.023 0.000 2.448 95 G HA2 0.076 4.036 3.960 -0.000 0.000 0.219 95 G HA3 0.076 4.036 3.960 -0.000 0.000 0.219 95 G C 1.798 176.701 174.900 0.005 0.000 1.127 95 G CA 2.441 47.548 45.100 0.012 0.000 0.766 95 G HN 1.400 nan 8.290 nan 0.000 0.552 96 T N -1.991 112.573 114.554 0.017 0.000 3.054 96 T HA 0.422 4.772 4.350 -0.000 0.000 0.259 96 T C 2.472 177.151 174.700 -0.035 0.000 1.092 96 T CA 1.170 63.273 62.100 0.005 0.000 1.121 96 T CB 0.081 68.969 68.868 0.034 0.000 0.912 96 T HN 0.238 nan 8.240 nan 0.000 0.489 97 A N 1.272 124.088 122.820 -0.007 0.000 1.968 97 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 97 A C 2.473 179.965 177.584 -0.154 0.000 1.169 97 A CA 1.015 52.996 52.037 -0.093 0.000 0.638 97 A CB -0.869 18.245 19.000 0.191 0.000 0.812 97 A HN 0.385 nan 8.150 nan 0.000 0.446 98 V N -0.074 119.801 119.914 -0.065 0.000 2.358 98 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 98 V C 3.026 179.067 176.094 -0.087 0.000 1.047 98 V CA 1.870 64.134 62.300 -0.059 0.000 1.035 98 V CB -1.197 30.609 31.823 -0.029 0.000 0.658 98 V HN 0.582 nan 8.190 nan 0.000 0.452 99 A N 0.004 122.772 122.820 -0.087 0.000 1.933 99 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 99 A C 2.318 179.824 177.584 -0.129 0.000 1.175 99 A CA 2.246 54.227 52.037 -0.093 0.000 0.628 99 A CB -0.792 18.167 19.000 -0.068 0.000 0.814 99 A HN 0.625 nan 8.150 nan 0.000 0.444 100 I N -1.231 119.236 120.570 -0.173 0.000 2.439 100 I HA -0.073 4.097 4.170 -0.000 0.000 0.251 100 I C 2.418 178.433 176.117 -0.170 0.000 1.139 100 I CA 1.927 63.114 61.300 -0.187 0.000 1.438 100 I CB -1.086 36.664 38.000 -0.418 0.000 1.085 100 I HN 0.319 nan 8.210 nan 0.000 0.427 101 R N 0.436 120.818 120.500 -0.197 0.000 2.115 101 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 101 R C 2.076 178.331 176.300 -0.075 0.000 1.111 101 R CA 1.670 57.704 56.100 -0.110 0.000 0.976 101 R CB -0.468 29.787 30.300 -0.076 0.000 0.870 101 R HN 0.827 nan 8.270 nan 0.000 0.445 102 E N -0.164 119.974 120.200 -0.104 0.000 2.076 102 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 102 E C 2.074 178.569 176.600 -0.175 0.000 0.979 102 E CA 0.838 57.173 56.400 -0.108 0.000 0.807 102 E CB -0.034 29.607 29.700 -0.098 0.000 0.761 102 E HN 0.193 nan 8.360 nan 0.000 0.454 103 M N -0.148 119.281 119.600 -0.284 0.000 2.132 103 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 103 M C 0.111 175.970 176.300 -0.736 0.000 1.065 103 M CA 1.303 56.259 55.300 -0.574 0.000 1.122 103 M CB 0.217 32.328 32.600 -0.816 0.000 1.365 103 M HN 0.043 nan 8.290 nan 0.000 0.411 104 Y N -1.609 118.647 120.300 -0.075 0.000 2.787 104 Y HA 0.313 4.863 4.550 -0.000 0.000 0.352 104 Y C -2.041 173.848 175.900 -0.019 0.000 1.027 104 Y CA -2.399 55.671 58.100 -0.049 0.000 1.219 104 Y CB -0.188 38.236 38.460 -0.059 0.000 1.110 104 Y HN 0.001 nan 8.280 nan 0.000 0.614 105 P HA -0.122 nan 4.420 nan 0.000 0.216 105 P C 1.614 178.983 177.300 0.115 0.000 1.153 105 P CA 1.896 65.038 63.100 0.070 0.000 0.844 105 P CB 0.408 32.130 31.700 0.036 0.000 0.787 106 K N -0.777 119.706 120.400 0.139 0.000 2.505 106 K HA 0.461 4.781 4.320 -0.000 0.000 0.192 106 K C 0.970 177.705 176.600 0.226 0.000 1.025 106 K CA 0.605 56.992 56.287 0.166 0.000 1.086 106 K CB -1.130 31.461 32.500 0.151 0.000 0.840 106 K HN 0.278 nan 8.250 nan 0.000 0.514 107 A N 0.570 123.530 122.820 0.234 0.000 2.316 107 A HA 0.520 4.840 4.320 -0.000 0.000 0.284 107 A C -0.405 177.344 177.584 0.275 0.000 1.115 107 A CA -0.417 51.775 52.037 0.258 0.000 0.812 107 A CB 0.078 19.198 19.000 0.200 0.000 1.064 107 A HN 0.597 nan 8.150 nan 0.000 0.489 108 H N 1.749 120.925 119.070 0.178 0.000 2.969 108 H HA 0.376 4.932 4.556 -0.000 0.000 0.269 108 H C -1.019 174.392 175.328 0.138 0.000 1.223 108 H CA -0.428 55.711 56.048 0.152 0.000 1.400 108 H CB -0.201 29.632 29.762 0.120 0.000 1.500 108 H HN 0.444 nan 8.280 nan 0.000 0.486 109 F N 7.172 126.996 119.950 -0.210 0.000 2.444 109 F HA 0.333 4.860 4.527 -0.000 0.000 0.360 109 F C -0.680 174.979 175.800 -0.235 0.000 1.106 109 F CA -0.680 57.221 58.000 -0.165 0.000 1.170 109 F CB -0.172 38.784 39.000 -0.073 0.000 1.113 109 F HN 0.315 nan 8.300 nan 0.000 0.521 110 V N 2.733 122.351 119.914 -0.493 0.000 2.962 110 V HA 0.937 5.057 4.120 -0.000 0.000 0.313 110 V C -0.546 175.249 176.094 -0.498 0.000 1.099 110 V CA -0.332 61.679 62.300 -0.482 0.000 0.971 110 V CB 1.417 33.108 31.823 -0.220 0.000 1.028 110 V HN 0.897 nan 8.190 nan 0.000 0.430 111 T N -0.108 114.233 114.554 -0.354 0.000 2.841 111 T HA 0.643 4.993 4.350 -0.000 0.000 0.296 111 T C 0.461 175.092 174.700 -0.116 0.000 1.166 111 T CA -0.713 61.256 62.100 -0.218 0.000 1.007 111 T CB 1.842 70.567 68.868 -0.238 0.000 1.253 111 T HN 0.472 nan 8.240 nan 0.000 0.511 112 I N -0.658 119.847 120.570 -0.108 0.000 2.270 112 I HA 0.245 4.415 4.170 -0.000 0.000 0.239 112 I C 0.580 176.442 176.117 -0.424 0.000 1.080 112 I CA 0.755 61.878 61.300 -0.295 0.000 1.383 112 I CB -0.837 36.932 38.000 -0.386 0.000 1.097 112 I HN 0.528 nan 8.210 nan 0.000 0.420 113 F N 0.427 120.359 119.950 -0.029 0.000 2.440 113 F HA 0.664 5.191 4.527 -0.000 0.000 0.328 113 F C 0.215 175.917 175.800 -0.164 0.000 1.070 113 F CA -0.845 57.108 58.000 -0.078 0.000 1.011 113 F CB 1.288 40.222 39.000 -0.110 0.000 1.226 113 F HN -0.054 nan 8.300 nan 0.000 0.491 114 A N 2.125 124.895 122.820 -0.083 0.000 2.465 114 A HA 0.592 4.912 4.320 -0.000 0.000 0.292 114 A C -1.071 176.328 177.584 -0.309 0.000 1.041 114 A CA -1.013 50.798 52.037 -0.378 0.000 0.718 114 A CB 1.098 19.444 19.000 -1.090 0.000 1.266 114 A HN 0.732 nan 8.150 nan 0.000 0.403 115 K N 2.794 123.063 120.400 -0.220 0.000 2.087 115 K HA 0.408 4.728 4.320 -0.000 0.000 0.255 115 K C -1.916 174.590 176.600 -0.158 0.000 0.988 115 K CA -1.965 54.225 56.287 -0.161 0.000 0.915 115 K CB 1.175 33.605 32.500 -0.116 0.000 1.043 115 K HN 0.250 nan 8.250 nan 0.000 0.457 116 P HA -0.308 nan 4.420 nan 0.000 0.217 116 P C 0.892 178.151 177.300 -0.069 0.000 1.158 116 P CA 1.817 64.868 63.100 -0.081 0.000 0.887 116 P CB 0.122 31.791 31.700 -0.052 0.000 0.792 117 A N -0.949 121.837 122.820 -0.057 0.000 1.969 117 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 117 A C 2.288 179.848 177.584 -0.040 0.000 1.169 117 A CA 1.917 53.931 52.037 -0.038 0.000 0.635 117 A CB -1.506 17.479 19.000 -0.025 0.000 0.810 117 A HN 0.337 nan 8.150 nan 0.000 0.445 118 G N -1.546 107.214 108.800 -0.066 0.000 3.020 118 G HA2 0.098 4.058 3.960 -0.000 0.000 0.217 118 G HA3 0.098 4.058 3.960 -0.000 0.000 0.217 118 G C 1.440 176.279 174.900 -0.101 0.000 1.144 118 G CA 0.216 45.280 45.100 -0.059 0.000 0.760 118 G HN 0.493 nan 8.290 nan 0.000 0.548 119 R N 0.916 121.321 120.500 -0.158 0.000 2.103 119 R HA -0.093 4.247 4.340 -0.000 0.000 0.242 119 R C -0.093 176.170 176.300 -0.061 0.000 1.142 119 R CA 1.769 57.746 56.100 -0.204 0.000 0.960 119 R CB -0.910 29.282 30.300 -0.181 0.000 0.858 119 R HN 0.338 nan 8.270 nan 0.000 0.439 120 P HA -0.044 nan 4.420 nan 0.000 0.229 120 P C 1.513 178.840 177.300 0.044 0.000 1.160 120 P CA 1.167 64.281 63.100 0.023 0.000 0.777 120 P CB -0.032 31.680 31.700 0.019 0.000 0.814 121 L N 0.004 121.256 121.223 0.049 0.000 2.217 121 L HA 0.101 4.441 4.340 -0.000 0.000 0.211 121 L C 1.730 178.718 176.870 0.197 0.000 1.107 121 L CA 1.422 56.329 54.840 0.112 0.000 0.783 121 L CB -1.631 40.502 42.059 0.124 0.000 0.919 121 L HN 0.022 nan 8.230 nan 0.000 0.442 122 V N -4.415 115.557 119.914 0.096 0.000 2.716 122 V HA 0.488 4.608 4.120 -0.000 0.000 0.304 122 V C 0.650 176.744 176.094 0.000 0.000 1.053 122 V CA -0.355 61.945 62.300 -0.000 0.000 0.984 122 V CB 1.194 32.856 31.823 -0.268 0.000 1.021 122 V HN 0.402 nan 8.190 nan 0.000 0.467 123 D N 0.982 121.328 120.400 -0.089 0.000 2.194 123 D HA 0.136 4.776 4.640 -0.000 0.000 0.204 123 D C 0.116 176.377 176.300 -0.064 0.000 0.964 123 D CA 1.594 55.531 54.000 -0.105 0.000 0.846 123 D CB 0.391 40.968 40.800 -0.371 0.000 0.962 123 D HN 0.879 nan 8.370 nan 0.000 0.490 124 D N -1.838 118.500 120.400 -0.104 0.000 2.685 124 D HA 0.246 4.886 4.640 -0.000 0.000 0.236 124 D C -1.566 174.732 176.300 -0.003 0.000 1.233 124 D CA -0.713 53.268 54.000 -0.031 0.000 0.760 124 D CB 1.006 41.807 40.800 0.002 0.000 1.410 124 D HN -0.064 nan 8.370 nan 0.000 0.439 125 Y N -0.281 119.935 120.300 -0.141 0.000 2.744 125 Y HA 0.644 5.194 4.550 -0.000 0.000 0.330 125 Y C -0.796 175.014 175.900 -0.150 0.000 1.263 125 Y CA -0.841 57.156 58.100 -0.172 0.000 1.065 125 Y CB 0.263 38.617 38.460 -0.176 0.000 1.306 125 Y HN 0.082 nan 8.280 nan 0.000 0.459 126 V N -0.260 119.561 119.914 -0.155 0.000 2.854 126 V HA 0.219 4.339 4.120 -0.000 0.000 0.236 126 V C -0.059 175.906 176.094 -0.215 0.000 1.157 126 V CA 0.453 62.597 62.300 -0.260 0.000 1.187 126 V CB 0.735 32.413 31.823 -0.240 0.000 0.949 126 V HN 0.560 nan 8.190 nan 0.000 0.488 127 V N 1.093 120.916 119.914 -0.151 0.000 2.513 127 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 127 V C -0.993 175.199 176.094 0.163 0.000 1.035 127 V CA -0.751 61.505 62.300 -0.073 0.000 0.889 127 V CB 1.805 33.479 31.823 -0.249 0.000 0.988 127 V HN 0.320 nan 8.190 nan 0.000 0.440 128 D N 4.201 124.676 120.400 0.124 0.000 2.249 128 D HA 0.450 5.090 4.640 -0.000 0.000 0.246 128 D C -0.731 175.535 176.300 -0.058 0.000 1.114 128 D CA -0.100 53.945 54.000 0.074 0.000 0.854 128 D CB 1.914 42.769 40.800 0.091 0.000 1.132 128 D HN 0.167 nan 8.370 nan 0.000 0.461 129 I N 3.362 123.865 120.570 -0.111 0.000 2.509 129 I HA 0.294 4.464 4.170 -0.000 0.000 0.293 129 I C -2.290 173.731 176.117 -0.159 0.000 1.020 129 I CA -2.571 58.601 61.300 -0.212 0.000 1.088 129 I CB 1.634 39.460 38.000 -0.290 0.000 1.267 129 I HN -0.080 nan 8.210 nan 0.000 0.430 130 P HA 0.113 nan 4.420 nan 0.000 0.269 130 P C 0.488 177.738 177.300 -0.083 0.000 1.215 130 P CA -0.092 62.952 63.100 -0.094 0.000 0.780 130 P CB 0.800 32.455 31.700 -0.075 0.000 0.898 131 Q N 1.743 121.509 119.800 -0.056 0.000 2.226 131 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 131 Q C 1.305 177.296 176.000 -0.015 0.000 0.975 131 Q CA 1.795 57.574 55.803 -0.039 0.000 0.866 131 Q CB -0.435 28.286 28.738 -0.028 0.000 0.915 131 Q HN 0.527 nan 8.270 nan 0.000 0.440 132 D N -2.118 118.276 120.400 -0.011 0.000 2.354 132 D HA -0.031 4.609 4.640 -0.000 0.000 0.209 132 D C -0.281 176.040 176.300 0.035 0.000 1.015 132 D CA 0.244 54.253 54.000 0.015 0.000 0.867 132 D CB 0.111 40.916 40.800 0.008 0.000 0.933 132 D HN -0.025 nan 8.370 nan 0.000 0.520 133 T N 1.502 116.057 114.554 0.002 0.000 2.780 133 T HA 0.081 4.431 4.350 -0.000 0.000 0.294 133 T C -0.502 174.224 174.700 0.042 0.000 0.949 133 T CA -0.672 61.436 62.100 0.013 0.000 1.074 133 T CB 1.125 69.949 68.868 -0.074 0.000 0.910 133 T HN 0.177 nan 8.240 nan 0.000 0.501 134 W N 5.977 127.241 121.300 -0.060 0.000 2.331 134 W HA 0.413 5.073 4.660 -0.000 0.000 0.306 134 W C -1.188 175.286 176.519 -0.074 0.000 1.162 134 W CA -1.146 56.159 57.345 -0.067 0.000 1.232 134 W CB 0.246 29.674 29.460 -0.054 0.000 1.235 134 W HN 0.554 nan 8.180 nan 0.000 0.479 135 I N 5.450 125.596 120.570 -0.706 0.000 2.308 135 I HA -0.051 4.119 4.170 -0.000 0.000 0.293 135 I C 0.223 175.919 176.117 -0.700 0.000 1.078 135 I CA 0.055 60.999 61.300 -0.593 0.000 1.292 135 I CB 0.633 38.196 38.000 -0.729 0.000 1.423 135 I HN 0.346 nan 8.210 nan 0.000 0.493 136 E N 6.856 126.859 120.200 -0.329 0.000 1.941 136 E HA 0.094 4.444 4.350 -0.000 0.000 0.275 136 E C -0.367 175.983 176.600 -0.417 0.000 1.113 136 E CA -0.404 55.879 56.400 -0.196 0.000 0.878 136 E CB 0.336 30.026 29.700 -0.017 0.000 1.070 136 E HN 0.315 nan 8.360 nan 0.000 0.399 137 Q N 4.842 124.289 119.800 -0.588 0.000 2.421 137 Q HA 0.054 4.394 4.340 -0.000 0.000 0.255 137 Q C -1.570 173.821 176.000 -1.014 0.000 1.013 137 Q CA -1.425 53.775 55.803 -1.005 0.000 0.895 137 Q CB 0.336 28.112 28.738 -1.602 0.000 1.271 137 Q HN 0.467 nan 8.270 nan 0.000 0.460 138 P HA -0.140 nan 4.420 nan 0.000 0.221 138 P C 0.778 177.575 177.300 -0.837 0.000 1.150 138 P CA 1.418 63.814 63.100 -1.174 0.000 0.800 138 P CB -0.128 30.442 31.700 -1.882 0.000 0.787 139 W N 0.589 121.589 121.300 -0.499 0.000 2.595 139 W HA 0.090 4.750 4.660 -0.000 0.000 0.257 139 W C 0.865 177.392 176.519 0.014 0.000 1.267 139 W CA 0.537 57.847 57.345 -0.059 0.000 1.300 139 W CB -1.570 27.923 29.460 0.055 0.000 1.120 139 W HN -0.158 nan 8.180 nan 0.000 0.618 140 D N 0.454 120.822 120.400 -0.053 0.000 2.339 140 D HA 0.109 4.749 4.640 -0.000 0.000 0.217 140 D C 0.828 177.131 176.300 0.005 0.000 1.050 140 D CA 0.601 54.626 54.000 0.042 0.000 0.856 140 D CB 0.048 40.857 40.800 0.016 0.000 0.922 140 D HN 0.267 nan 8.370 nan 0.000 0.518 141 M N -0.574 119.000 119.600 -0.043 0.000 2.852 141 M HA 0.615 5.095 4.480 -0.000 0.000 0.301 141 M C 0.233 176.569 176.300 0.061 0.000 1.229 141 M CA -0.768 54.519 55.300 -0.020 0.000 0.832 141 M CB 2.776 35.317 32.600 -0.099 0.000 1.726 141 M HN -0.154 nan 8.290 nan 0.000 0.497 142 G N -0.352 108.484 108.800 0.059 0.000 2.547 142 G HA2 0.493 4.453 3.960 -0.000 0.000 0.291 142 G HA3 0.493 4.453 3.960 -0.000 0.000 0.291 142 G C -1.917 173.027 174.900 0.073 0.000 1.471 142 G CA -0.689 44.471 45.100 0.100 0.000 0.798 142 G HN 0.479 nan 8.290 nan 0.000 0.504 143 V N 1.455 121.420 119.914 0.085 0.000 2.370 143 V HA 0.449 4.569 4.120 -0.000 0.000 0.257 143 V C 0.778 176.914 176.094 0.069 0.000 1.064 143 V CA -0.143 62.197 62.300 0.066 0.000 0.975 143 V CB 0.004 31.869 31.823 0.070 0.000 1.067 143 V HN 1.027 nan 8.190 nan 0.000 0.485 144 V N 2.590 122.541 119.914 0.062 0.000 3.074 144 V HA 0.676 4.796 4.120 -0.000 0.000 0.314 144 V C -0.466 175.691 176.094 0.105 0.000 1.117 144 V CA -1.269 61.086 62.300 0.091 0.000 1.014 144 V CB 1.968 33.841 31.823 0.083 0.000 1.057 144 V HN 0.491 nan 8.190 nan 0.000 0.438 145 F N 2.315 122.272 119.950 0.012 0.000 2.543 145 F HA 0.580 5.107 4.527 -0.000 0.000 0.375 145 F C -0.148 175.656 175.800 0.005 0.000 1.075 145 F CA 0.154 58.159 58.000 0.008 0.000 1.225 145 F CB 0.669 39.673 39.000 0.008 0.000 1.099 145 F HN 0.417 nan 8.300 nan 0.000 0.561 146 V N 8.237 127.678 119.914 -0.789 0.000 2.409 146 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 146 V C -1.957 173.568 176.094 -0.949 0.000 1.020 146 V CA -1.788 60.139 62.300 -0.622 0.000 0.848 146 V CB 1.276 32.913 31.823 -0.311 0.000 0.990 146 V HN 0.700 nan 8.190 nan 0.000 0.430 147 P HA 0.225 nan 4.420 nan 0.000 0.268 147 P C -2.530 174.643 177.300 -0.213 0.000 1.208 147 P CA -0.670 62.228 63.100 -0.336 0.000 0.777 147 P CB -0.146 31.518 31.700 -0.060 0.000 0.875 148 P HA 0.170 nan 4.420 nan 0.000 0.271 148 P C 0.737 178.011 177.300 -0.042 0.000 1.216 148 P CA 0.006 63.071 63.100 -0.059 0.000 0.776 148 P CB 0.316 32.014 31.700 -0.004 0.000 0.881 149 I N -0.386 120.159 120.570 -0.042 0.000 2.850 149 I HA -0.136 4.034 4.170 -0.000 0.000 0.266 149 I C 1.338 177.446 176.117 -0.016 0.000 1.257 149 I CA 1.074 62.356 61.300 -0.031 0.000 1.465 149 I CB -0.183 37.799 38.000 -0.030 0.000 1.091 149 I HN 0.354 nan 8.210 nan 0.000 0.467 150 S N 0.000 115.694 115.700 -0.009 0.000 2.498 150 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 150 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 150 S CB 0.000 63.201 63.200 0.001 0.000 0.593 150 S HN 0.000 nan 8.310 nan 0.000 0.517