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 2xwq_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMRRGLVIVG HGSQLNHYRE VMELHRKRIE ESGAFDEVKI AFAARKRRPM DATA SEQUENCE PDEAIREMNC DIIYVVPLFI SYGLHVTEDL PDLLGFPRGR GIKEGEFEGK DATA SEQUENCE KVVICEPIGE DYFVTYAILN SVFRIG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 0 G C 0.000 174.910 174.900 0.016 0.000 0.946 0 G CA 0.000 45.105 45.100 0.008 0.000 0.502 1 M N 1.674 121.289 119.600 0.025 0.000 2.240 1 M HA 0.534 5.011 4.480 -0.005 0.000 0.333 1 M C 0.444 176.771 176.300 0.045 0.000 1.110 1 M CA -0.377 54.946 55.300 0.037 0.000 1.173 1 M CB 0.756 33.386 32.600 0.050 0.000 1.458 1 M HN 0.178 nan 8.290 nan 0.000 0.458 2 R N 2.792 123.322 120.500 0.050 0.000 2.351 2 R HA 0.234 4.571 4.340 -0.005 0.000 0.321 2 R C -0.599 175.761 176.300 0.100 0.000 1.182 2 R CA 0.214 56.352 56.100 0.065 0.000 1.011 2 R CB -0.357 29.976 30.300 0.054 0.000 1.048 2 R HN 0.667 nan 8.270 nan 0.000 0.490 3 R N 0.878 121.465 120.500 0.145 0.000 2.265 3 R HA 0.367 4.703 4.340 -0.005 0.000 0.319 3 R C 0.230 176.761 176.300 0.385 0.000 1.006 3 R CA -0.275 55.992 56.100 0.278 0.000 0.880 3 R CB 1.697 32.178 30.300 0.301 0.000 1.077 3 R HN 0.582 nan 8.270 nan 0.000 0.454 4 G N 2.236 111.229 108.800 0.322 0.000 2.454 4 G HA2 0.527 4.484 3.960 -0.005 0.000 0.329 4 G HA3 0.527 4.484 3.960 -0.005 0.000 0.329 4 G C -1.718 173.229 174.900 0.077 0.000 1.177 4 G CA -0.503 44.730 45.100 0.223 0.000 0.951 4 G HN 0.376 nan 8.290 nan 0.000 0.485 5 L N 1.216 122.313 121.223 -0.209 0.000 2.356 5 L HA 0.726 5.063 4.340 -0.005 0.000 0.277 5 L C -0.887 175.851 176.870 -0.221 0.000 0.996 5 L CA -0.758 53.846 54.840 -0.392 0.000 0.822 5 L CB 2.193 43.700 42.059 -0.919 0.000 1.256 5 L HN 0.282 nan 8.230 nan 0.000 0.413 6 V N 6.604 126.414 119.914 -0.174 0.000 2.409 6 V HA 0.472 4.589 4.120 -0.005 0.000 0.291 6 V C 0.011 176.009 176.094 -0.159 0.000 1.020 6 V CA -0.419 61.790 62.300 -0.152 0.000 0.848 6 V CB 1.527 33.266 31.823 -0.140 0.000 0.990 6 V HN 0.611 nan 8.190 nan 0.000 0.430 7 I N 5.372 125.842 120.570 -0.167 0.000 2.331 7 I HA 0.440 4.607 4.170 -0.005 0.000 0.292 7 I C -0.406 175.600 176.117 -0.184 0.000 0.998 7 I CA -0.519 60.683 61.300 -0.162 0.000 1.267 7 I CB 1.613 39.518 38.000 -0.159 0.000 1.386 7 I HN 0.266 nan 8.210 nan 0.000 0.476 8 V N 5.632 125.470 119.914 -0.127 0.000 2.409 8 V HA 0.696 4.813 4.120 -0.005 0.000 0.291 8 V C 0.528 176.605 176.094 -0.028 0.000 1.020 8 V CA -0.426 61.806 62.300 -0.113 0.000 0.848 8 V CB 1.274 33.084 31.823 -0.022 0.000 0.990 8 V HN 0.914 nan 8.190 nan 0.000 0.430 9 G N 1.129 109.820 108.800 -0.181 0.000 2.820 9 G HA2 0.440 4.397 3.960 -0.005 0.000 0.291 9 G HA3 0.440 4.397 3.960 -0.005 0.000 0.291 9 G C 0.145 174.956 174.900 -0.148 0.000 1.323 9 G CA -0.230 44.784 45.100 -0.144 0.000 1.055 9 G HN 0.814 nan 8.290 nan 0.000 0.520 10 H N -1.200 117.535 119.070 -0.558 0.000 2.370 10 H HA 0.398 4.951 4.556 -0.006 0.000 0.304 10 H C 1.393 176.417 175.328 -0.506 0.000 1.055 10 H CA 1.732 57.480 56.048 -0.499 0.000 1.373 10 H CB 0.080 29.484 29.762 -0.597 0.000 1.423 10 H HN 1.228 nan 8.280 nan 0.000 0.533 11 G N -0.341 107.810 108.800 -1.082 0.000 2.710 11 G HA2 0.029 3.986 3.960 -0.005 0.000 0.668 11 G HA3 0.029 3.986 3.960 -0.005 0.000 0.668 11 G C -0.814 173.860 174.900 -0.377 0.000 1.320 11 G CA -0.113 44.573 45.100 -0.689 0.000 0.860 11 G HN 0.695 nan 8.290 nan 0.000 0.538 12 S N -1.536 114.062 115.700 -0.169 0.000 2.543 12 S HA 0.512 4.979 4.470 -0.005 0.000 0.274 12 S C 0.719 175.297 174.600 -0.037 0.000 1.149 12 S CA 0.490 58.679 58.200 -0.019 0.000 0.866 12 S CB 1.663 64.915 63.200 0.088 0.000 1.111 12 S HN 0.823 nan 8.310 nan 0.000 0.457 13 Q N 1.014 120.808 119.800 -0.011 0.000 2.291 13 Q HA -0.035 4.302 4.340 -0.005 0.000 0.206 13 Q C 0.063 176.065 176.000 0.003 0.000 0.976 13 Q CA 1.077 56.873 55.803 -0.013 0.000 0.875 13 Q CB -0.112 28.625 28.738 -0.002 0.000 0.927 13 Q HN 0.413 nan 8.270 nan 0.000 0.450 14 L N -0.124 121.118 121.223 0.031 0.000 2.448 14 L HA 0.094 4.431 4.340 -0.005 0.000 0.258 14 L C 1.130 178.040 176.870 0.067 0.000 1.104 14 L CA 0.176 55.045 54.840 0.049 0.000 0.800 14 L CB 0.298 42.397 42.059 0.066 0.000 1.241 14 L HN -0.089 nan 8.230 nan 0.000 0.472 15 N N -0.959 117.788 118.700 0.079 0.000 2.415 15 N HA -0.119 4.618 4.740 -0.005 0.000 0.176 15 N C 1.544 177.134 175.510 0.133 0.000 1.042 15 N CA 0.585 53.683 53.050 0.081 0.000 0.902 15 N CB -0.108 38.418 38.487 0.066 0.000 0.986 15 N HN 0.641 nan 8.380 nan 0.000 0.447 16 H N -0.503 118.600 119.070 0.055 0.000 2.421 16 H HA -0.101 4.452 4.556 -0.005 0.000 0.298 16 H C 1.773 177.143 175.328 0.070 0.000 1.087 16 H CA 1.545 57.617 56.048 0.040 0.000 1.330 16 H CB -0.222 29.550 29.762 0.016 0.000 1.388 16 H HN 0.177 nan 8.280 nan 0.000 0.526 17 Y N 0.985 121.255 120.300 -0.050 0.000 2.097 17 Y HA -0.248 4.300 4.550 -0.003 0.000 0.282 17 Y C 2.922 178.815 175.900 -0.012 0.000 1.152 17 Y CA 2.214 60.276 58.100 -0.062 0.000 1.136 17 Y CB -0.360 38.121 38.460 0.036 0.000 0.975 17 Y HN 0.160 nan 8.280 nan 0.000 0.498 18 R N 0.570 121.245 120.500 0.291 0.000 2.083 18 R HA -0.217 4.120 4.340 -0.005 0.000 0.237 18 R C 2.149 178.506 176.300 0.095 0.000 1.137 18 R CA 2.193 58.445 56.100 0.253 0.000 0.951 18 R CB -0.301 30.084 30.300 0.141 0.000 0.851 18 R HN 0.624 nan 8.270 nan 0.000 0.434 19 E N -0.424 119.776 120.200 0.000 0.000 2.110 19 E HA -0.154 4.193 4.350 -0.005 0.000 0.193 19 E C 1.987 178.484 176.600 -0.171 0.000 0.988 19 E CA 1.409 57.770 56.400 -0.064 0.000 0.804 19 E CB -0.270 29.404 29.700 -0.043 0.000 0.745 19 E HN 0.156 nan 8.360 nan 0.000 0.458 20 V N 2.019 121.746 119.914 -0.311 0.000 2.233 20 V HA -0.315 3.802 4.120 -0.005 0.000 0.247 20 V C 2.564 178.505 176.094 -0.255 0.000 1.050 20 V CA 2.051 64.114 62.300 -0.394 0.000 1.010 20 V CB -0.559 30.944 31.823 -0.532 0.000 0.637 20 V HN 0.325 nan 8.190 nan 0.000 0.444 21 M N -0.627 118.902 119.600 -0.118 0.000 2.103 21 M HA -0.244 4.233 4.480 -0.005 0.000 0.255 21 M C 2.301 178.577 176.300 -0.039 0.000 1.074 21 M CA 1.948 57.237 55.300 -0.019 0.000 1.090 21 M CB -1.007 31.624 32.600 0.052 0.000 1.325 21 M HN 0.426 nan 8.290 nan 0.000 0.403 22 E N 0.198 120.374 120.200 -0.040 0.000 2.051 22 E HA -0.182 4.165 4.350 -0.005 0.000 0.192 22 E C 2.036 178.587 176.600 -0.083 0.000 0.991 22 E CA 1.050 57.427 56.400 -0.039 0.000 0.799 22 E CB -0.614 29.074 29.700 -0.019 0.000 0.748 22 E HN 0.350 nan 8.360 nan 0.000 0.449 23 L N 1.672 122.801 121.223 -0.157 0.000 2.012 23 L HA -0.205 4.132 4.340 -0.005 0.000 0.210 23 L C 2.261 178.982 176.870 -0.247 0.000 1.073 23 L CA 1.909 56.615 54.840 -0.222 0.000 0.748 23 L CB -0.825 41.044 42.059 -0.316 0.000 0.891 23 L HN 0.187 nan 8.230 nan 0.000 0.431 24 H N -0.532 118.480 119.070 -0.098 0.000 2.387 24 H HA -0.153 4.398 4.556 -0.009 0.000 0.299 24 H C 2.367 177.643 175.328 -0.086 0.000 1.090 24 H CA 1.686 57.673 56.048 -0.102 0.000 1.332 24 H CB -0.235 29.449 29.762 -0.131 0.000 1.386 24 H HN 0.415 nan 8.280 nan 0.000 0.516 25 R N 1.342 121.847 120.500 0.008 0.000 2.075 25 R HA -0.138 4.199 4.340 -0.005 0.000 0.232 25 R C 2.238 178.530 176.300 -0.012 0.000 1.126 25 R CA 1.672 57.763 56.100 -0.015 0.000 0.963 25 R CB 0.073 30.357 30.300 -0.027 0.000 0.858 25 R HN 0.073 nan 8.270 nan 0.000 0.435 26 K N 0.609 120.995 120.400 -0.022 0.000 2.031 26 K HA -0.065 4.252 4.320 -0.005 0.000 0.205 26 K C 2.161 178.754 176.600 -0.011 0.000 1.049 26 K CA 1.459 57.735 56.287 -0.019 0.000 0.939 26 K CB -0.061 32.419 32.500 -0.033 0.000 0.717 26 K HN 0.128 nan 8.250 nan 0.000 0.438 27 R N 0.067 120.556 120.500 -0.019 0.000 2.113 27 R HA -0.144 4.193 4.340 -0.005 0.000 0.244 27 R C 2.324 178.634 176.300 0.016 0.000 1.142 27 R CA 2.178 58.276 56.100 -0.005 0.000 0.953 27 R CB -0.571 29.727 30.300 -0.003 0.000 0.860 27 R HN 0.269 nan 8.270 nan 0.000 0.438 28 I N -0.136 120.450 120.570 0.027 0.000 2.406 28 I HA -0.172 3.995 4.170 -0.005 0.000 0.249 28 I C 2.353 178.514 176.117 0.073 0.000 1.122 28 I CA 0.912 62.246 61.300 0.056 0.000 1.431 28 I CB -0.199 37.829 38.000 0.046 0.000 1.087 28 I HN 0.199 nan 8.210 nan 0.000 0.424 29 E N 1.411 121.638 120.200 0.045 0.000 2.038 29 E HA -0.265 4.082 4.350 -0.005 0.000 0.195 29 E C 1.923 178.547 176.600 0.041 0.000 1.000 29 E CA 1.561 57.990 56.400 0.047 0.000 0.803 29 E CB 0.048 29.764 29.700 0.026 0.000 0.750 29 E HN 0.425 nan 8.360 nan 0.000 0.448 30 E N -0.427 119.788 120.200 0.026 0.000 2.409 30 E HA -0.120 4.227 4.350 -0.005 0.000 0.198 30 E C 1.923 178.535 176.600 0.020 0.000 1.024 30 E CA 0.885 57.296 56.400 0.018 0.000 0.861 30 E CB 0.065 29.770 29.700 0.008 0.000 0.788 30 E HN 0.284 nan 8.360 nan 0.000 0.521 31 S N -0.884 114.834 115.700 0.029 0.000 2.446 31 S HA 0.082 4.549 4.470 -0.005 0.000 0.225 31 S C 1.814 176.425 174.600 0.019 0.000 1.016 31 S CA 0.507 58.720 58.200 0.022 0.000 0.943 31 S CB 0.293 63.511 63.200 0.030 0.000 0.786 31 S HN 0.339 nan 8.310 nan 0.000 0.508 32 G N 0.855 109.675 108.800 0.034 0.000 2.176 32 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.253 32 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.253 32 G C 1.034 175.936 174.900 0.002 0.000 0.979 32 G CA 0.327 45.441 45.100 0.024 0.000 0.641 32 G HN 1.223 nan 8.290 nan 0.000 0.530 33 A N -0.958 121.866 122.820 0.006 0.000 1.978 33 A HA 0.459 4.776 4.320 -0.005 0.000 0.220 33 A C 0.857 178.241 177.584 -0.333 0.000 1.170 33 A CA 1.494 53.452 52.037 -0.132 0.000 0.636 33 A CB -0.154 18.807 19.000 -0.065 0.000 0.810 33 A HN 0.798 nan 8.150 nan 0.000 0.448 34 F N -1.579 118.375 119.950 0.007 0.000 2.561 34 F HA 0.333 4.857 4.527 -0.006 0.000 0.321 34 F C 0.787 176.603 175.800 0.026 0.000 1.065 34 F CA -0.958 57.058 58.000 0.026 0.000 0.934 34 F CB 1.357 40.376 39.000 0.032 0.000 1.215 34 F HN 0.013 nan 8.300 nan 0.000 0.471 35 D N 0.169 120.694 120.400 0.209 0.000 2.178 35 D HA -0.090 4.547 4.640 -0.005 0.000 0.202 35 D C 0.236 176.611 176.300 0.125 0.000 0.974 35 D CA 1.535 55.613 54.000 0.129 0.000 0.841 35 D CB 0.414 41.275 40.800 0.102 0.000 0.953 35 D HN 0.364 nan 8.370 nan 0.000 0.478 36 E N -0.325 119.970 120.200 0.158 0.000 2.343 36 E HA 0.357 4.704 4.350 -0.005 0.000 0.278 36 E C -1.764 174.868 176.600 0.052 0.000 0.910 36 E CA -0.661 55.794 56.400 0.092 0.000 0.757 36 E CB 2.375 32.112 29.700 0.063 0.000 1.218 36 E HN -0.305 nan 8.360 nan 0.000 0.435 37 V N 4.131 124.050 119.914 0.009 0.000 2.577 37 V HA 0.679 4.795 4.120 -0.005 0.000 0.303 37 V C -0.644 175.421 176.094 -0.048 0.000 1.042 37 V CA -0.931 61.337 62.300 -0.054 0.000 0.872 37 V CB 1.757 33.551 31.823 -0.049 0.000 0.998 37 V HN 0.499 nan 8.190 nan 0.000 0.423 38 K N 3.837 124.193 120.400 -0.074 0.000 2.482 38 K HA 0.700 5.017 4.320 -0.005 0.000 0.257 38 K C -0.797 175.745 176.600 -0.097 0.000 0.969 38 K CA -0.606 55.643 56.287 -0.063 0.000 0.842 38 K CB 3.015 35.482 32.500 -0.054 0.000 1.359 38 K HN 0.799 nan 8.250 nan 0.000 0.441 39 I N -1.914 118.601 120.570 -0.093 0.000 2.607 39 I HA 0.907 5.074 4.170 -0.005 0.000 0.305 39 I C -0.363 175.630 176.117 -0.207 0.000 0.995 39 I CA -0.666 60.532 61.300 -0.169 0.000 1.148 39 I CB 2.181 40.086 38.000 -0.158 0.000 1.323 39 I HN 0.572 nan 8.210 nan 0.000 0.461 40 A N 3.515 126.107 122.820 -0.380 0.000 2.581 40 A HA 0.855 5.172 4.320 -0.005 0.000 0.290 40 A C -1.772 175.437 177.584 -0.626 0.000 1.119 40 A CA -0.551 51.296 52.037 -0.317 0.000 0.670 40 A CB 1.181 20.090 19.000 -0.151 0.000 1.280 40 A HN 0.669 nan 8.150 nan 0.000 0.425 41 F N -1.120 118.809 119.950 -0.035 0.000 2.577 41 F HA 0.706 5.231 4.527 -0.004 0.000 0.318 41 F C 0.652 176.431 175.800 -0.035 0.000 1.065 41 F CA 0.190 58.160 58.000 -0.050 0.000 0.929 41 F CB 2.767 41.709 39.000 -0.096 0.000 1.237 41 F HN 0.778 nan 8.300 nan 0.000 0.468 42 A N 1.647 124.566 122.820 0.165 0.000 2.843 42 A HA 0.811 5.128 4.320 -0.005 0.000 0.248 42 A C -0.819 176.832 177.584 0.113 0.000 0.904 42 A CA 0.054 52.161 52.037 0.116 0.000 1.091 42 A CB -0.064 19.002 19.000 0.111 0.000 1.208 42 A HN 1.007 nan 8.150 nan 0.000 0.476 43 A N -0.162 122.660 122.820 0.004 0.000 2.566 43 A HA 0.742 5.059 4.320 -0.005 0.000 0.297 43 A C 0.422 177.946 177.584 -0.101 0.000 1.059 43 A CA -0.541 51.450 52.037 -0.076 0.000 0.691 43 A CB 0.645 19.307 19.000 -0.562 0.000 1.282 43 A HN 0.660 nan 8.150 nan 0.000 0.401 44 R N 0.854 121.331 120.500 -0.038 0.000 3.416 44 R HA -0.175 4.162 4.340 -0.005 0.000 0.263 44 R C 0.452 176.722 176.300 -0.051 0.000 1.053 44 R CA 1.068 57.144 56.100 -0.041 0.000 0.705 44 R CB -1.362 28.901 30.300 -0.060 0.000 1.124 44 R HN 0.935 nan 8.270 nan 0.000 0.444 45 K N -0.309 120.072 120.400 -0.030 0.000 3.193 45 K HA -0.266 4.051 4.320 -0.005 0.000 0.294 45 K C -0.243 176.330 176.600 -0.046 0.000 1.185 45 K CA 1.491 57.762 56.287 -0.026 0.000 0.866 45 K CB -0.431 32.056 32.500 -0.022 0.000 1.227 45 K HN 0.427 nan 8.250 nan 0.000 0.467 46 R N 0.762 121.214 120.500 -0.080 0.000 2.698 46 R HA 0.068 4.405 4.340 -0.005 0.000 0.266 46 R C 0.338 176.614 176.300 -0.040 0.000 1.026 46 R CA 0.445 56.456 56.100 -0.148 0.000 1.102 46 R CB 0.385 30.490 30.300 -0.325 0.000 0.978 46 R HN 0.108 nan 8.270 nan 0.000 0.436 47 R N 2.285 122.739 120.500 -0.076 0.000 2.740 47 R HA 0.408 4.745 4.340 -0.005 0.000 0.282 47 R C -2.454 173.950 176.300 0.174 0.000 0.969 47 R CA -2.250 53.884 56.100 0.057 0.000 0.918 47 R CB 1.361 31.669 30.300 0.013 0.000 1.175 47 R HN 0.434 nan 8.270 nan 0.000 0.464 48 P HA 0.225 nan 4.420 nan 0.000 0.274 48 P C -0.231 177.155 177.300 0.143 0.000 1.231 48 P CA -0.221 62.962 63.100 0.140 0.000 0.790 48 P CB 0.614 32.368 31.700 0.091 0.000 0.951 49 M N 3.493 123.133 119.600 0.068 0.000 2.227 49 M HA 0.197 4.674 4.480 -0.005 0.000 0.316 49 M C -1.403 174.874 176.300 -0.038 0.000 1.144 49 M CA -1.630 53.687 55.300 0.028 0.000 1.121 49 M CB 0.543 33.153 32.600 0.017 0.000 1.440 49 M HN 0.264 nan 8.290 nan 0.000 0.473 50 P HA -0.172 nan 4.420 nan 0.000 0.217 50 P C 0.403 177.548 177.300 -0.258 0.000 1.150 50 P CA 1.297 64.286 63.100 -0.186 0.000 0.832 50 P CB -0.177 31.378 31.700 -0.241 0.000 0.787 51 D N 0.152 120.399 120.400 -0.254 0.000 2.144 51 D HA -0.206 4.431 4.640 -0.005 0.000 0.199 51 D C 1.534 177.820 176.300 -0.024 0.000 0.984 51 D CA 1.489 55.335 54.000 -0.255 0.000 0.834 51 D CB -1.136 39.675 40.800 0.019 0.000 0.955 51 D HN 0.252 nan 8.370 nan 0.000 0.465 52 E N 0.428 120.625 120.200 -0.004 0.000 2.107 52 E HA 0.031 4.378 4.350 -0.005 0.000 0.191 52 E C 2.277 178.882 176.600 0.008 0.000 0.982 52 E CA 0.907 57.324 56.400 0.028 0.000 0.809 52 E CB -0.163 29.555 29.700 0.029 0.000 0.756 52 E HN 0.394 nan 8.360 nan 0.000 0.459 53 A N 1.540 124.343 122.820 -0.028 0.000 1.858 53 A HA -0.193 4.124 4.320 -0.005 0.000 0.216 53 A C 2.230 179.794 177.584 -0.034 0.000 1.190 53 A CA 1.193 53.209 52.037 -0.036 0.000 0.617 53 A CB -0.726 18.234 19.000 -0.066 0.000 0.827 53 A HN 0.125 nan 8.150 nan 0.000 0.443 54 I N -0.708 119.822 120.570 -0.066 0.000 2.118 54 I HA -0.340 3.827 4.170 -0.005 0.000 0.241 54 I C 2.744 178.893 176.117 0.054 0.000 1.070 54 I CA 1.834 63.114 61.300 -0.032 0.000 1.327 54 I CB -0.350 37.580 38.000 -0.117 0.000 1.034 54 I HN 0.293 nan 8.210 nan 0.000 0.405 55 R N 0.463 121.022 120.500 0.098 0.000 2.159 55 R HA -0.191 4.146 4.340 -0.005 0.000 0.237 55 R C 1.895 178.232 176.300 0.063 0.000 1.131 55 R CA 1.275 57.441 56.100 0.110 0.000 0.982 55 R CB -0.305 30.069 30.300 0.124 0.000 0.868 55 R HN 0.514 nan 8.270 nan 0.000 0.453 56 E N -0.065 120.161 120.200 0.043 0.000 2.427 56 E HA -0.020 4.327 4.350 -0.005 0.000 0.196 56 E C 0.125 176.743 176.600 0.029 0.000 1.028 56 E CA 0.327 56.746 56.400 0.032 0.000 0.864 56 E CB 0.174 29.888 29.700 0.022 0.000 0.813 56 E HN 0.283 nan 8.360 nan 0.000 0.514 57 M N 0.798 120.417 119.600 0.032 0.000 2.264 57 M HA 0.179 4.656 4.480 -0.005 0.000 0.352 57 M C 0.237 176.560 176.300 0.039 0.000 1.173 57 M CA -0.315 55.004 55.300 0.031 0.000 1.075 57 M CB 1.134 33.748 32.600 0.023 0.000 1.621 57 M HN -0.229 nan 8.290 nan 0.000 0.457 58 N N 2.677 121.400 118.700 0.038 0.000 3.228 58 N HA 0.315 5.052 4.740 -0.005 0.000 0.289 58 N C -1.953 173.583 175.510 0.044 0.000 1.419 58 N CA -0.044 53.029 53.050 0.038 0.000 1.088 58 N CB 0.174 38.682 38.487 0.035 0.000 1.357 58 N HN 0.603 nan 8.380 nan 0.000 0.504 59 C N -0.303 119.025 119.300 0.045 0.000 2.802 59 C HA 0.372 4.829 4.460 -0.005 0.000 0.307 59 C C 1.380 176.394 174.990 0.040 0.000 1.222 59 C CA -0.834 58.215 59.018 0.051 0.000 1.580 59 C CB 2.024 29.804 27.740 0.066 0.000 2.119 59 C HN 0.452 nan 8.230 nan 0.000 0.479 60 D N 0.763 121.186 120.400 0.039 0.000 2.077 60 D HA -0.029 4.608 4.640 -0.005 0.000 0.193 60 D C 0.369 176.672 176.300 0.005 0.000 0.989 60 D CA 1.413 55.429 54.000 0.026 0.000 0.831 60 D CB 0.074 40.892 40.800 0.029 0.000 0.979 60 D HN 0.594 nan 8.370 nan 0.000 0.449 61 I N 0.067 120.630 120.570 -0.012 0.000 2.474 61 I HA 0.327 4.494 4.170 -0.005 0.000 0.294 61 I C -1.221 174.825 176.117 -0.119 0.000 1.005 61 I CA -0.684 60.549 61.300 -0.113 0.000 1.113 61 I CB 1.542 39.426 38.000 -0.194 0.000 1.289 61 I HN -0.208 nan 8.210 nan 0.000 0.436 62 I N 7.758 128.222 120.570 -0.176 0.000 2.389 62 I HA 0.281 4.448 4.170 -0.005 0.000 0.288 62 I C -1.269 174.705 176.117 -0.238 0.000 0.999 62 I CA -0.519 60.705 61.300 -0.127 0.000 1.129 62 I CB 1.244 39.206 38.000 -0.063 0.000 1.288 62 I HN 0.437 nan 8.210 nan 0.000 0.444 63 Y N 5.520 125.819 120.300 -0.002 0.000 2.350 63 Y HA 0.379 4.928 4.550 -0.001 0.000 0.340 63 Y C 0.157 175.993 175.900 -0.106 0.000 1.006 63 Y CA -0.657 57.428 58.100 -0.025 0.000 1.166 63 Y CB 1.168 39.633 38.460 0.008 0.000 1.168 63 Y HN 0.186 nan 8.280 nan 0.000 0.502 64 V N 5.597 125.526 119.914 0.026 0.000 2.333 64 V HA 0.276 4.393 4.120 -0.005 0.000 0.274 64 V C -0.369 175.709 176.094 -0.026 0.000 1.028 64 V CA -0.792 61.473 62.300 -0.058 0.000 0.851 64 V CB 1.065 32.807 31.823 -0.135 0.000 1.000 64 V HN 0.491 nan 8.190 nan 0.000 0.456 65 V N 8.468 128.350 119.914 -0.052 0.000 2.347 65 V HA 0.352 4.469 4.120 -0.005 0.000 0.280 65 V C -2.319 173.763 176.094 -0.019 0.000 1.021 65 V CA -2.061 60.217 62.300 -0.038 0.000 0.847 65 V CB 1.851 33.629 31.823 -0.075 0.000 0.990 65 V HN 0.720 nan 8.190 nan 0.000 0.444 66 P HA 0.127 nan 4.420 nan 0.000 0.275 66 P C -0.257 177.142 177.300 0.165 0.000 1.276 66 P CA -0.364 62.832 63.100 0.160 0.000 0.782 66 P CB 0.569 32.330 31.700 0.102 0.000 0.851 67 L N 5.841 127.122 121.223 0.096 0.000 2.376 67 L HA 0.338 4.675 4.340 -0.005 0.000 0.250 67 L C -1.175 175.554 176.870 -0.235 0.000 1.335 67 L CA 0.413 55.191 54.840 -0.104 0.000 1.214 67 L CB -1.928 40.014 42.059 -0.194 0.000 1.395 67 L HN 0.156 nan 8.230 nan 0.000 0.424 68 F N 1.009 120.931 119.950 -0.046 0.000 2.645 68 F HA 0.329 4.853 4.527 -0.005 0.000 0.310 68 F C 0.845 176.608 175.800 -0.061 0.000 1.102 68 F CA -0.893 57.094 58.000 -0.021 0.000 0.952 68 F CB 1.231 40.222 39.000 -0.015 0.000 1.326 68 F HN -0.179 nan 8.300 nan 0.000 0.456 69 I N 0.132 120.792 120.570 0.149 0.000 2.480 69 I HA -0.008 4.159 4.170 -0.005 0.000 0.251 69 I C 0.986 177.116 176.117 0.021 0.000 1.124 69 I CA 1.079 62.408 61.300 0.048 0.000 1.444 69 I CB -1.012 37.010 38.000 0.038 0.000 1.098 69 I HN 0.507 nan 8.210 nan 0.000 0.428 70 S N -1.695 114.038 115.700 0.055 0.000 2.697 70 S HA 0.429 4.896 4.470 -0.005 0.000 0.289 70 S C -0.946 173.625 174.600 -0.047 0.000 1.149 70 S CA -0.614 57.587 58.200 0.001 0.000 0.850 70 S CB 1.255 64.493 63.200 0.063 0.000 1.151 70 S HN 0.010 nan 8.310 nan 0.000 0.491 71 Y N 1.580 121.890 120.300 0.017 0.000 2.568 71 Y HA 0.505 5.053 4.550 -0.004 0.000 0.338 71 Y C 1.208 177.098 175.900 -0.017 0.000 1.245 71 Y CA 0.415 58.507 58.100 -0.014 0.000 1.667 71 Y CB -0.082 38.371 38.460 -0.011 0.000 1.568 71 Y HN 0.955 nan 8.280 nan 0.000 0.471 72 G N 0.808 109.662 108.800 0.089 0.000 2.736 72 G HA2 0.270 4.226 3.960 -0.005 0.000 0.229 72 G HA3 0.270 4.226 3.960 -0.005 0.000 0.229 72 G C 0.837 175.735 174.900 -0.003 0.000 1.380 72 G CA -0.651 44.485 45.100 0.060 0.000 1.040 72 G HN 0.480 nan 8.290 nan 0.000 0.568 73 L N -1.060 120.133 121.223 -0.049 0.000 2.056 73 L HA -0.037 4.300 4.340 -0.005 0.000 0.207 73 L C 2.710 179.457 176.870 -0.205 0.000 1.078 73 L CA 1.228 55.985 54.840 -0.139 0.000 0.749 73 L CB -0.596 41.337 42.059 -0.209 0.000 0.901 73 L HN 0.526 nan 8.230 nan 0.000 0.433 74 H N -1.120 117.873 119.070 -0.128 0.000 2.387 74 H HA -0.138 4.415 4.556 -0.005 0.000 0.299 74 H C 2.255 177.328 175.328 -0.426 0.000 1.090 74 H CA 1.500 57.383 56.048 -0.275 0.000 1.332 74 H CB -0.011 29.549 29.762 -0.337 0.000 1.386 74 H HN 0.035 nan 8.280 nan 0.000 0.516 75 V N -0.009 119.702 119.914 -0.338 0.000 2.407 75 V HA -0.170 3.947 4.120 -0.005 0.000 0.245 75 V C 2.472 178.539 176.094 -0.045 0.000 1.041 75 V CA 1.969 64.112 62.300 -0.261 0.000 1.040 75 V CB -0.406 31.271 31.823 -0.243 0.000 0.671 75 V HN 0.686 nan 8.190 nan 0.000 0.455 76 T N -2.785 111.768 114.554 -0.002 0.000 3.067 76 T HA 0.063 4.410 4.350 -0.005 0.000 0.257 76 T C 1.327 176.018 174.700 -0.015 0.000 1.105 76 T CA 0.934 63.044 62.100 0.016 0.000 1.104 76 T CB 0.178 69.054 68.868 0.013 0.000 0.925 76 T HN 0.589 nan 8.240 nan 0.000 0.498 77 E N 0.937 121.109 120.200 -0.046 0.000 2.307 77 E HA 0.087 4.434 4.350 -0.005 0.000 0.192 77 E C 1.667 178.243 176.600 -0.040 0.000 0.967 77 E CA 0.370 56.744 56.400 -0.043 0.000 1.042 77 E CB 0.103 29.765 29.700 -0.064 0.000 1.126 77 E HN 0.257 nan 8.360 nan 0.000 0.484 78 D N 1.547 121.911 120.400 -0.060 0.000 2.092 78 D HA -0.169 4.468 4.640 -0.005 0.000 0.193 78 D C 1.933 178.214 176.300 -0.031 0.000 0.994 78 D CA 0.883 54.865 54.000 -0.030 0.000 0.828 78 D CB -0.227 40.580 40.800 0.013 0.000 0.963 78 D HN 0.003 nan 8.370 nan 0.000 0.450 79 L N 0.818 122.006 121.223 -0.060 0.000 2.005 79 L HA -0.009 4.328 4.340 -0.005 0.000 0.207 79 L C -1.118 175.701 176.870 -0.084 0.000 1.072 79 L CA 1.798 56.590 54.840 -0.081 0.000 0.744 79 L CB -1.543 40.450 42.059 -0.110 0.000 0.895 79 L HN 0.009 nan 8.230 nan 0.000 0.433 80 P HA -0.100 nan 4.420 nan 0.000 0.219 80 P C 0.833 178.160 177.300 0.046 0.000 1.150 80 P CA 1.331 64.434 63.100 0.005 0.000 0.814 80 P CB -0.085 31.663 31.700 0.081 0.000 0.787 81 D N -0.095 120.324 120.400 0.031 0.000 2.116 81 D HA -0.132 4.505 4.640 -0.005 0.000 0.193 81 D C 1.917 178.244 176.300 0.045 0.000 0.998 81 D CA 0.892 54.919 54.000 0.045 0.000 0.836 81 D CB -0.773 40.041 40.800 0.024 0.000 0.951 81 D HN 0.016 nan 8.370 nan 0.000 0.449 82 L N 0.085 121.310 121.223 0.003 0.000 2.353 82 L HA -0.031 4.306 4.340 -0.005 0.000 0.220 82 L C 1.905 178.752 176.870 -0.039 0.000 1.133 82 L CA 0.960 55.793 54.840 -0.013 0.000 0.798 82 L CB -0.696 41.333 42.059 -0.050 0.000 0.922 82 L HN 0.156 nan 8.230 nan 0.000 0.445 83 L N -1.352 119.835 121.223 -0.061 0.000 2.640 83 L HA 0.216 4.553 4.340 -0.005 0.000 0.230 83 L C 1.373 178.453 176.870 0.351 0.000 1.123 83 L CA 0.381 55.163 54.840 -0.096 0.000 0.900 83 L CB -0.058 41.676 42.059 -0.542 0.000 1.146 83 L HN 0.410 nan 8.230 nan 0.000 0.484 84 G N 0.439 109.420 108.800 0.302 0.000 2.203 84 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.263 84 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.263 84 G C 0.018 175.173 174.900 0.426 0.000 1.012 84 G CA 0.076 45.369 45.100 0.322 0.000 0.749 84 G HN 0.147 nan 8.290 nan 0.000 0.512 85 F N 0.427 120.420 119.950 0.072 0.000 2.379 85 F HA 0.541 5.065 4.527 -0.005 0.000 0.332 85 F C -1.365 174.450 175.800 0.025 0.000 1.096 85 F CA -3.022 55.006 58.000 0.047 0.000 1.105 85 F CB 0.810 39.834 39.000 0.039 0.000 1.189 85 F HN -0.160 nan 8.300 nan 0.000 0.515 86 P HA 0.134 nan 4.420 nan 0.000 0.269 86 P C -0.286 177.063 177.300 0.082 0.000 1.215 86 P CA -0.150 62.994 63.100 0.074 0.000 0.780 86 P CB 0.528 32.240 31.700 0.019 0.000 0.898 87 R N 1.075 121.602 120.500 0.045 0.000 2.707 87 R HA 0.589 4.926 4.340 -0.005 0.000 0.270 87 R C 0.719 177.022 176.300 0.006 0.000 1.083 87 R CA 0.478 56.594 56.100 0.026 0.000 1.182 87 R CB -0.010 30.295 30.300 0.009 0.000 1.084 87 R HN 0.824 nan 8.270 nan 0.000 0.528 88 G N 0.377 109.170 108.800 -0.011 0.000 2.331 88 G HA2 -0.110 3.846 3.960 -0.005 0.000 0.402 88 G HA3 -0.110 3.846 3.960 -0.005 0.000 0.402 88 G C -1.086 173.749 174.900 -0.109 0.000 1.275 88 G CA -0.913 44.156 45.100 -0.053 0.000 1.003 88 G HN 0.442 nan 8.290 nan 0.000 0.500 89 R N -0.065 120.298 120.500 -0.228 0.000 2.649 89 R HA 0.568 4.905 4.340 -0.005 0.000 0.270 89 R C 0.935 176.971 176.300 -0.440 0.000 1.105 89 R CA 1.077 56.846 56.100 -0.552 0.000 1.193 89 R CB 0.502 30.484 30.300 -0.529 0.000 1.120 89 R HN 2.519 nan 8.270 nan 0.000 0.561 90 G N 0.780 109.178 108.800 -0.670 0.000 2.730 90 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.686 90 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.686 90 G C -0.146 174.810 174.900 0.094 0.000 1.343 90 G CA -0.743 44.263 45.100 -0.157 0.000 0.826 90 G HN 0.555 nan 8.290 nan 0.000 0.582 91 I N 0.429 121.089 120.570 0.149 0.000 3.003 91 I HA 0.211 4.378 4.170 -0.005 0.000 0.294 91 I C 0.912 177.109 176.117 0.134 0.000 1.237 91 I CA 0.876 62.269 61.300 0.156 0.000 1.417 91 I CB 0.404 38.490 38.000 0.143 0.000 1.340 91 I HN 0.454 nan 8.210 nan 0.000 0.594 92 K N 4.721 125.222 120.400 0.170 0.000 2.601 92 K HA 0.377 4.694 4.320 -0.005 0.000 0.249 92 K C -1.156 175.613 176.600 0.282 0.000 0.966 92 K CA -0.644 55.775 56.287 0.220 0.000 0.827 92 K CB 2.010 34.708 32.500 0.330 0.000 1.178 92 K HN 0.489 nan 8.250 nan 0.000 0.437 93 E N 2.057 122.375 120.200 0.198 0.000 2.199 93 E HA 0.663 5.009 4.350 -0.005 0.000 0.265 93 E C -0.729 175.932 176.600 0.103 0.000 0.882 93 E CA -0.694 55.816 56.400 0.184 0.000 0.759 93 E CB 1.473 31.235 29.700 0.103 0.000 1.148 93 E HN 0.761 nan 8.360 nan 0.000 0.412 94 G N 3.211 112.114 108.800 0.172 0.000 2.588 94 G HA2 0.271 4.228 3.960 -0.005 0.000 0.281 94 G HA3 0.271 4.228 3.960 -0.005 0.000 0.281 94 G C -1.230 173.768 174.900 0.162 0.000 1.223 94 G CA -0.623 44.471 45.100 -0.009 0.000 0.871 94 G HN 0.497 nan 8.290 nan 0.000 0.492 95 E N -0.894 119.377 120.200 0.118 0.000 2.256 95 E HA 0.581 4.928 4.350 -0.005 0.000 0.267 95 E C -1.957 174.849 176.600 0.343 0.000 0.892 95 E CA -0.643 55.876 56.400 0.199 0.000 0.775 95 E CB 3.042 32.787 29.700 0.075 0.000 1.207 95 E HN 0.279 nan 8.360 nan 0.000 0.420 96 F N 1.881 121.939 119.950 0.180 0.000 2.539 96 F HA 0.195 4.719 4.527 -0.005 0.000 0.328 96 F C -0.304 175.544 175.800 0.080 0.000 1.148 96 F CA -0.523 57.576 58.000 0.166 0.000 0.940 96 F CB 0.929 40.014 39.000 0.143 0.000 1.194 96 F HN 0.533 nan 8.300 nan 0.000 0.438 97 E N 4.330 124.258 120.200 -0.453 0.000 2.122 97 E HA -0.264 4.083 4.350 -0.005 0.000 0.198 97 E C 1.172 177.725 176.600 -0.079 0.000 1.352 97 E CA 0.860 57.088 56.400 -0.286 0.000 0.705 97 E CB -1.423 28.059 29.700 -0.364 0.000 1.084 97 E HN 1.248 nan 8.360 nan 0.000 0.337 98 G N -0.228 108.554 108.800 -0.030 0.000 2.241 98 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.244 98 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.244 98 G C 0.200 175.123 174.900 0.037 0.000 0.998 98 G CA 0.547 45.649 45.100 0.003 0.000 0.621 98 G HN 0.265 nan 8.290 nan 0.000 0.519 99 K N 0.738 121.184 120.400 0.076 0.000 2.143 99 K HA 0.493 4.810 4.320 -0.005 0.000 0.272 99 K C 0.028 176.688 176.600 0.099 0.000 1.001 99 K CA -0.801 55.536 56.287 0.083 0.000 0.915 99 K CB 1.998 34.559 32.500 0.103 0.000 1.047 99 K HN 0.223 nan 8.250 nan 0.000 0.458 100 K N 1.627 122.061 120.400 0.056 0.000 2.379 100 K HA 0.122 4.438 4.320 -0.005 0.000 0.284 100 K C -0.990 175.621 176.600 0.018 0.000 1.044 100 K CA -0.204 56.109 56.287 0.043 0.000 0.974 100 K CB 0.522 33.022 32.500 -0.001 0.000 0.962 100 K HN 0.320 nan 8.250 nan 0.000 0.474 101 V N 5.502 125.462 119.914 0.077 0.000 2.531 101 V HA 0.330 4.447 4.120 -0.005 0.000 0.301 101 V C -1.031 175.088 176.094 0.041 0.000 1.034 101 V CA -0.930 61.386 62.300 0.026 0.000 0.865 101 V CB 1.965 33.826 31.823 0.063 0.000 0.995 101 V HN 0.558 nan 8.190 nan 0.000 0.424 102 V N 6.352 126.228 119.914 -0.063 0.000 2.350 102 V HA 0.453 4.570 4.120 -0.005 0.000 0.285 102 V C 0.029 176.152 176.094 0.049 0.000 1.014 102 V CA -0.457 61.864 62.300 0.035 0.000 0.831 102 V CB 1.612 33.450 31.823 0.026 0.000 1.000 102 V HN 0.700 nan 8.190 nan 0.000 0.433 103 I N 4.499 125.098 120.570 0.049 0.000 2.494 103 I HA 0.144 4.311 4.170 -0.005 0.000 0.289 103 I C 0.596 176.774 176.117 0.103 0.000 1.106 103 I CA 0.223 61.538 61.300 0.026 0.000 1.369 103 I CB 0.158 38.145 38.000 -0.021 0.000 1.410 103 I HN 0.565 nan 8.210 nan 0.000 0.523 104 C N 5.120 124.480 119.300 0.101 0.000 2.470 104 C HA 0.181 4.638 4.460 -0.005 0.000 0.350 104 C C 0.942 175.983 174.990 0.086 0.000 1.341 104 C CA -0.738 58.351 59.018 0.118 0.000 2.440 104 C CB 0.169 27.974 27.740 0.110 0.000 2.295 104 C HN 0.633 nan 8.230 nan 0.000 0.645 105 E N 2.155 122.401 120.200 0.078 0.000 2.392 105 E HA 0.143 4.489 4.350 -0.005 0.000 0.264 105 E C -2.039 174.494 176.600 -0.112 0.000 1.024 105 E CA -0.699 55.701 56.400 -0.001 0.000 0.903 105 E CB 0.112 29.836 29.700 0.041 0.000 0.963 105 E HN 0.447 nan 8.360 nan 0.000 0.432 106 P HA -0.072 nan 4.420 nan 0.000 0.269 106 P C 0.726 177.950 177.300 -0.126 0.000 1.217 106 P CA 0.388 63.376 63.100 -0.187 0.000 0.783 106 P CB 0.383 31.901 31.700 -0.303 0.000 0.898 107 I N -1.689 118.843 120.570 -0.064 0.000 3.291 107 I HA 0.055 4.222 4.170 -0.005 0.000 0.279 107 I C 2.016 178.106 176.117 -0.045 0.000 1.294 107 I CA 0.870 62.143 61.300 -0.045 0.000 1.428 107 I CB -1.105 36.865 38.000 -0.050 0.000 1.070 107 I HN 0.294 nan 8.210 nan 0.000 0.478 108 G N 1.592 110.355 108.800 -0.061 0.000 2.513 108 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.219 108 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.219 108 G C 1.545 176.401 174.900 -0.073 0.000 1.160 108 G CA 1.160 46.227 45.100 -0.056 0.000 0.767 108 G HN 0.593 nan 8.290 nan 0.000 0.571 109 E N 0.110 120.258 120.200 -0.086 0.000 2.442 109 E HA 0.022 4.369 4.350 -0.005 0.000 0.195 109 E C 0.345 176.838 176.600 -0.179 0.000 1.030 109 E CA -0.449 55.875 56.400 -0.126 0.000 0.869 109 E CB 0.137 29.779 29.700 -0.098 0.000 0.857 109 E HN 0.363 nan 8.360 nan 0.000 0.505 110 D N -0.406 119.936 120.400 -0.096 0.000 2.506 110 D HA -0.125 4.512 4.640 -0.005 0.000 0.234 110 D C 0.487 176.692 176.300 -0.159 0.000 1.143 110 D CA 0.478 54.442 54.000 -0.061 0.000 0.871 110 D CB 0.592 41.456 40.800 0.107 0.000 1.190 110 D HN 0.084 nan 8.370 nan 0.000 0.459 111 Y N 2.416 122.615 120.300 -0.169 0.000 2.256 111 Y HA -0.229 4.317 4.550 -0.006 0.000 0.288 111 Y C 1.960 177.634 175.900 -0.376 0.000 1.155 111 Y CA 0.804 58.678 58.100 -0.377 0.000 1.203 111 Y CB -0.257 38.000 38.460 -0.339 0.000 0.980 111 Y HN 0.455 nan 8.280 nan 0.000 0.530 112 F N -1.095 118.969 119.950 0.190 0.000 2.202 112 F HA -0.238 4.287 4.527 -0.004 0.000 0.301 112 F C 2.271 178.116 175.800 0.076 0.000 1.082 112 F CA 1.073 59.211 58.000 0.230 0.000 1.313 112 F CB -1.154 37.934 39.000 0.146 0.000 1.024 112 F HN -0.169 nan 8.300 nan 0.000 0.495 113 V N -0.903 119.097 119.914 0.143 0.000 2.427 113 V HA -0.270 3.847 4.120 -0.005 0.000 0.248 113 V C 2.216 178.285 176.094 -0.042 0.000 1.051 113 V CA 2.231 64.551 62.300 0.034 0.000 1.048 113 V CB -1.235 30.576 31.823 -0.020 0.000 0.666 113 V HN 0.343 nan 8.190 nan 0.000 0.456 114 T N -0.383 114.070 114.554 -0.169 0.000 2.720 114 T HA -0.216 4.130 4.350 -0.005 0.000 0.268 114 T C 1.797 176.395 174.700 -0.170 0.000 1.037 114 T CA 2.038 63.996 62.100 -0.236 0.000 1.144 114 T CB -0.413 68.222 68.868 -0.389 0.000 0.864 114 T HN 0.492 nan 8.240 nan 0.000 0.444 115 Y N 1.489 121.837 120.300 0.080 0.000 2.293 115 Y HA 0.175 4.723 4.550 -0.002 0.000 0.291 115 Y C 2.700 178.635 175.900 0.058 0.000 1.137 115 Y CA -0.062 58.087 58.100 0.082 0.000 1.202 115 Y CB -1.137 37.404 38.460 0.133 0.000 0.990 115 Y HN 0.204 nan 8.280 nan 0.000 0.537 116 A N 0.351 123.289 122.820 0.197 0.000 1.933 116 A HA -0.151 4.166 4.320 -0.005 0.000 0.218 116 A C 2.250 179.850 177.584 0.026 0.000 1.175 116 A CA 1.658 53.759 52.037 0.107 0.000 0.628 116 A CB -1.095 17.954 19.000 0.083 0.000 0.814 116 A HN 0.462 nan 8.150 nan 0.000 0.444 117 I N -0.315 120.250 120.570 -0.010 0.000 2.208 117 I HA -0.282 3.885 4.170 -0.005 0.000 0.245 117 I C 2.369 178.407 176.117 -0.132 0.000 1.097 117 I CA 1.168 62.431 61.300 -0.062 0.000 1.363 117 I CB -0.312 37.645 38.000 -0.071 0.000 1.051 117 I HN 0.302 nan 8.210 nan 0.000 0.413 118 L N 0.172 121.307 121.223 -0.147 0.000 2.046 118 L HA -0.215 4.122 4.340 -0.005 0.000 0.208 118 L C 2.123 178.689 176.870 -0.507 0.000 1.077 118 L CA 1.372 55.973 54.840 -0.398 0.000 0.747 118 L CB -0.609 41.314 42.059 -0.226 0.000 0.896 118 L HN 0.295 nan 8.230 nan 0.000 0.432 119 N N -0.790 117.828 118.700 -0.136 0.000 2.494 119 N HA -0.142 4.595 4.740 -0.005 0.000 0.182 119 N C 1.933 177.432 175.510 -0.019 0.000 1.076 119 N CA 0.825 53.868 53.050 -0.011 0.000 0.908 119 N CB 0.111 38.651 38.487 0.089 0.000 0.967 119 N HN 0.110 nan 8.380 nan 0.000 0.449 120 S N -1.259 114.405 115.700 -0.060 0.000 2.402 120 S HA -0.019 4.448 4.470 -0.005 0.000 0.229 120 S C 1.704 176.275 174.600 -0.049 0.000 1.021 120 S CA 0.991 59.168 58.200 -0.039 0.000 0.974 120 S CB -0.145 63.031 63.200 -0.042 0.000 0.800 120 S HN 0.102 nan 8.310 nan 0.000 0.484 121 V N 0.723 120.560 119.914 -0.129 0.000 2.379 121 V HA 0.057 4.174 4.120 -0.005 0.000 0.243 121 V C 2.084 178.212 176.094 0.057 0.000 1.035 121 V CA 1.404 63.647 62.300 -0.096 0.000 1.035 121 V CB -0.785 30.903 31.823 -0.224 0.000 0.673 121 V HN 0.460 nan 8.190 nan 0.000 0.457 122 F N -0.043 119.926 119.950 0.032 0.000 2.335 122 F HA 0.250 4.772 4.527 -0.008 0.000 0.296 122 F C 1.650 177.463 175.800 0.023 0.000 1.091 122 F CA -0.004 58.013 58.000 0.028 0.000 1.399 122 F CB -0.688 38.332 39.000 0.034 0.000 1.067 122 F HN 0.081 nan 8.300 nan 0.000 0.520 123 R N 0.285 120.900 120.500 0.193 0.000 3.531 123 R HA -0.163 4.174 4.340 -0.005 0.000 0.280 123 R C -0.752 175.609 176.300 0.102 0.000 1.130 123 R CA -0.004 56.163 56.100 0.111 0.000 0.757 123 R CB -2.157 28.190 30.300 0.079 0.000 1.218 123 R HN 0.057 nan 8.270 nan 0.000 0.454 124 I N 1.566 122.213 120.570 0.127 0.000 2.517 124 I HA 0.165 4.332 4.170 -0.005 0.000 0.285 124 I C 1.650 177.806 176.117 0.064 0.000 1.106 124 I CA 1.549 62.901 61.300 0.088 0.000 1.402 124 I CB -0.136 37.923 38.000 0.098 0.000 1.399 124 I HN 0.566 nan 8.210 nan 0.000 0.535 125 G N 0.000 108.826 108.800 0.043 0.000 5.446 125 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 125 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 125 G CA 0.000 45.118 45.100 0.031 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925