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 3f0f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVRE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 D N 3.451 123.745 120.400 -0.176 0.000 2.522 2 D HA 0.405 5.043 4.640 -0.004 0.000 0.218 2 D C -0.904 175.366 176.300 -0.050 0.000 1.149 2 D CA 0.147 54.122 54.000 -0.041 0.000 0.981 2 D CB -0.025 40.773 40.800 -0.003 0.000 1.041 2 D HN 0.220 nan 8.370 nan 0.000 0.518 3 F N 2.628 122.629 119.950 0.085 0.000 2.418 3 F HA 0.402 4.928 4.527 -0.001 0.000 0.341 3 F C 1.263 177.100 175.800 0.060 0.000 1.120 3 F CA -0.075 57.969 58.000 0.074 0.000 1.232 3 F CB 0.763 39.789 39.000 0.043 0.000 1.175 3 F HN -0.021 nan 8.300 nan 0.000 0.569 4 R N 3.504 124.137 120.500 0.222 0.000 2.725 4 R HA 0.590 4.928 4.340 -0.004 0.000 0.277 4 R C -0.996 175.327 176.300 0.039 0.000 0.987 4 R CA -0.896 55.248 56.100 0.072 0.000 0.901 4 R CB 2.082 32.332 30.300 -0.084 0.000 1.207 4 R HN 0.777 nan 8.270 nan 0.000 0.463 5 I N -2.018 118.560 120.570 0.013 0.000 2.562 5 I HA 0.884 5.052 4.170 -0.004 0.000 0.301 5 I C 0.040 176.143 176.117 -0.024 0.000 1.003 5 I CA -0.808 60.491 61.300 -0.001 0.000 1.127 5 I CB 2.451 40.455 38.000 0.006 0.000 1.304 5 I HN 0.539 nan 8.210 nan 0.000 0.446 6 G N 3.879 112.665 108.800 -0.023 0.000 2.563 6 G HA2 0.646 4.604 3.960 -0.004 0.000 0.302 6 G HA3 0.646 4.604 3.960 -0.004 0.000 0.302 6 G C -1.618 173.283 174.900 0.001 0.000 1.301 6 G CA -0.655 44.434 45.100 -0.017 0.000 0.965 6 G HN 0.844 nan 8.290 nan 0.000 0.480 7 Q N -0.474 119.336 119.800 0.017 0.000 2.423 7 Q HA 0.812 5.150 4.340 -0.004 0.000 0.278 7 Q C -0.373 175.662 176.000 0.058 0.000 1.097 7 Q CA -0.951 54.872 55.803 0.033 0.000 0.809 7 Q CB 2.224 30.982 28.738 0.033 0.000 1.391 7 Q HN 0.986 nan 8.270 nan 0.000 0.428 8 G N 0.329 109.176 108.800 0.078 0.000 2.659 8 G HA2 0.570 4.528 3.960 -0.004 0.000 0.296 8 G HA3 0.570 4.528 3.960 -0.004 0.000 0.296 8 G C -2.359 172.642 174.900 0.168 0.000 1.369 8 G CA -0.819 44.348 45.100 0.111 0.000 0.937 8 G HN 0.607 nan 8.290 nan 0.000 0.485 9 Y N 0.794 121.118 120.300 0.041 0.000 2.492 9 Y HA 0.644 5.192 4.550 -0.004 0.000 0.346 9 Y C -1.662 174.265 175.900 0.046 0.000 0.997 9 Y CA -0.802 57.321 58.100 0.037 0.000 1.025 9 Y CB 2.783 41.260 38.460 0.029 0.000 1.263 9 Y HN 0.656 nan 8.280 nan 0.000 0.454 10 D N 3.145 123.124 120.400 -0.703 0.000 2.655 10 D HA 0.585 5.222 4.640 -0.004 0.000 0.229 10 D C -2.058 173.792 176.300 -0.750 0.000 1.229 10 D CA -0.260 53.394 54.000 -0.577 0.000 0.807 10 D CB 2.626 43.346 40.800 -0.133 0.000 1.514 10 D HN 0.535 nan 8.370 nan 0.000 0.444 11 V N 2.971 122.565 119.914 -0.533 0.000 2.932 11 V HA 0.572 4.690 4.120 -0.004 0.000 0.307 11 V C -1.822 174.026 176.094 -0.410 0.000 1.147 11 V CA -0.321 61.785 62.300 -0.324 0.000 0.951 11 V CB 2.100 33.833 31.823 -0.150 0.000 1.031 11 V HN 0.720 nan 8.190 nan 0.000 0.426 12 H N 3.522 122.582 119.070 -0.015 0.000 2.851 12 H HA 0.450 5.004 4.556 -0.003 0.000 0.372 12 H C -0.875 174.455 175.328 0.004 0.000 1.158 12 H CA -0.589 55.460 56.048 0.001 0.000 1.159 12 H CB 2.232 32.000 29.762 0.009 0.000 1.757 12 H HN 0.701 nan 8.280 nan 0.000 0.546 13 Q N 1.254 121.133 119.800 0.131 0.000 2.392 13 Q HA 0.144 4.482 4.340 -0.004 0.000 0.262 13 Q C -0.383 175.669 176.000 0.087 0.000 1.003 13 Q CA -0.345 55.502 55.803 0.075 0.000 0.888 13 Q CB 1.206 29.967 28.738 0.039 0.000 1.260 13 Q HN 0.161 nan 8.270 nan 0.000 0.435 14 L N 3.761 125.034 121.223 0.083 0.000 2.277 14 L HA 0.407 4.744 4.340 -0.004 0.000 0.284 14 L C -0.979 175.934 176.870 0.072 0.000 1.028 14 L CA -0.450 54.444 54.840 0.090 0.000 0.835 14 L CB 1.171 43.301 42.059 0.119 0.000 1.215 14 L HN 0.471 nan 8.230 nan 0.000 0.425 15 V N 3.400 123.343 119.914 0.049 0.000 2.962 15 V HA 0.817 4.935 4.120 -0.004 0.000 0.313 15 V C -2.733 173.363 176.094 0.003 0.000 1.099 15 V CA -2.314 60.000 62.300 0.022 0.000 0.971 15 V CB 1.790 33.620 31.823 0.012 0.000 1.028 15 V HN 0.584 nan 8.190 nan 0.000 0.430 16 P HA 0.475 nan 4.420 nan 0.000 0.271 16 P C 0.841 178.126 177.300 -0.025 0.000 1.218 16 P CA 1.564 64.643 63.100 -0.035 0.000 0.780 16 P CB 1.064 32.740 31.700 -0.041 0.000 0.901 17 G N 0.530 109.313 108.800 -0.028 0.000 2.176 17 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.232 17 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.232 17 G C 0.041 174.929 174.900 -0.020 0.000 0.986 17 G CA -0.463 44.623 45.100 -0.023 0.000 0.643 17 G HN 0.534 nan 8.290 nan 0.000 0.522 18 R N 0.250 120.740 120.500 -0.018 0.000 2.744 18 R HA 0.572 4.910 4.340 -0.004 0.000 0.279 18 R C -2.710 173.584 176.300 -0.010 0.000 0.977 18 R CA -1.798 54.291 56.100 -0.018 0.000 0.906 18 R CB 2.034 32.319 30.300 -0.025 0.000 1.197 18 R HN 0.160 nan 8.270 nan 0.000 0.463 19 P HA 0.140 nan 4.420 nan 0.000 0.274 19 P C -0.523 176.773 177.300 -0.006 0.000 1.237 19 P CA -0.643 62.453 63.100 -0.006 0.000 0.793 19 P CB 0.800 32.490 31.700 -0.016 0.000 0.977 20 L N 3.179 124.407 121.223 0.008 0.000 2.268 20 L HA 0.389 4.726 4.340 -0.004 0.000 0.289 20 L C -0.545 176.287 176.870 -0.062 0.000 1.064 20 L CA -0.086 54.748 54.840 -0.011 0.000 0.824 20 L CB -0.674 41.400 42.059 0.024 0.000 1.202 20 L HN 0.196 nan 8.230 nan 0.000 0.433 21 I N 6.808 127.333 120.570 -0.076 0.000 2.410 21 I HA 0.441 4.609 4.170 -0.004 0.000 0.286 21 I C -0.703 175.350 176.117 -0.107 0.000 1.009 21 I CA -0.307 60.939 61.300 -0.089 0.000 1.111 21 I CB 1.323 39.275 38.000 -0.080 0.000 1.262 21 I HN 0.453 nan 8.210 nan 0.000 0.443 22 I N 4.758 125.265 120.570 -0.106 0.000 2.569 22 I HA 0.435 4.603 4.170 -0.004 0.000 0.290 22 I C 0.814 176.883 176.117 -0.080 0.000 1.088 22 I CA -0.669 60.570 61.300 -0.101 0.000 1.047 22 I CB 2.061 40.002 38.000 -0.097 0.000 1.237 22 I HN 0.812 nan 8.210 nan 0.000 0.421 23 G N 3.905 112.658 108.800 -0.077 0.000 2.249 23 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.273 23 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.273 23 G C 1.007 175.879 174.900 -0.047 0.000 1.036 23 G CA 0.605 45.672 45.100 -0.055 0.000 0.824 23 G HN 1.688 nan 8.290 nan 0.000 0.504 24 G N -3.095 105.669 108.800 -0.059 0.000 2.189 24 G HA2 -0.063 3.895 3.960 -0.004 0.000 0.267 24 G HA3 -0.063 3.895 3.960 -0.004 0.000 0.267 24 G C 0.425 175.303 174.900 -0.036 0.000 0.975 24 G CA 0.716 45.789 45.100 -0.046 0.000 0.644 24 G HN 1.698 nan 8.290 nan 0.000 0.537 25 V N 1.682 121.571 119.914 -0.042 0.000 2.394 25 V HA 0.524 4.642 4.120 -0.004 0.000 0.282 25 V C 0.678 176.731 176.094 -0.069 0.000 1.031 25 V CA -0.067 62.213 62.300 -0.035 0.000 0.881 25 V CB 1.606 33.423 31.823 -0.010 0.000 0.982 25 V HN 0.266 nan 8.190 nan 0.000 0.451 26 T N 6.949 121.472 114.554 -0.051 0.000 2.737 26 T HA 0.517 4.864 4.350 -0.004 0.000 0.296 26 T C -0.057 174.588 174.700 -0.092 0.000 0.922 26 T CA 0.168 62.232 62.100 -0.060 0.000 1.079 26 T CB 0.046 68.897 68.868 -0.029 0.000 0.892 26 T HN 0.389 nan 8.240 nan 0.000 0.514 27 I N 6.578 127.059 120.570 -0.149 0.000 2.328 27 I HA 0.270 4.438 4.170 -0.004 0.000 0.287 27 I C -1.931 174.148 176.117 -0.064 0.000 1.012 27 I CA -2.711 58.442 61.300 -0.245 0.000 1.195 27 I CB 1.395 39.108 38.000 -0.477 0.000 1.350 27 I HN 0.326 nan 8.210 nan 0.000 0.464 28 P HA -0.037 nan 4.420 nan 0.000 0.260 28 P C -1.229 176.164 177.300 0.155 0.000 1.185 28 P CA 0.627 63.766 63.100 0.065 0.000 0.763 28 P CB 0.246 31.989 31.700 0.071 0.000 0.776 29 Y N 1.557 121.839 120.300 -0.030 0.000 2.620 29 Y HA 0.104 4.652 4.550 -0.003 0.000 0.331 29 Y C 0.661 176.550 175.900 -0.019 0.000 1.173 29 Y CA -0.804 57.281 58.100 -0.024 0.000 1.076 29 Y CB 1.035 39.472 38.460 -0.038 0.000 1.336 29 Y HN 0.176 nan 8.280 nan 0.000 0.459 30 E N 1.715 121.493 120.200 -0.704 0.000 2.338 30 E HA 0.074 4.422 4.350 -0.004 0.000 0.197 30 E C -0.144 176.241 176.600 -0.357 0.000 1.007 30 E CA 1.003 57.113 56.400 -0.483 0.000 0.849 30 E CB 0.155 29.558 29.700 -0.495 0.000 0.774 30 E HN 0.380 nan 8.360 nan 0.000 0.506 31 R N -1.302 118.978 120.500 -0.367 0.000 2.888 31 R HA 0.750 5.088 4.340 -0.004 0.000 0.264 31 R C -0.257 176.128 176.300 0.140 0.000 1.045 31 R CA -0.620 55.454 56.100 -0.044 0.000 0.962 31 R CB 2.136 32.441 30.300 0.008 0.000 1.210 31 R HN 0.091 nan 8.270 nan 0.000 0.479 32 G N 0.348 109.198 108.800 0.084 0.000 2.695 32 G HA2 0.492 4.450 3.960 -0.004 0.000 0.290 32 G HA3 0.492 4.450 3.960 -0.004 0.000 0.290 32 G C -1.412 173.506 174.900 0.029 0.000 1.410 32 G CA -0.890 44.246 45.100 0.060 0.000 0.844 32 G HN 0.262 nan 8.290 nan 0.000 0.478 33 L N 0.587 121.806 121.223 -0.008 0.000 2.331 33 L HA 0.382 4.720 4.340 -0.004 0.000 0.278 33 L C -0.140 176.683 176.870 -0.078 0.000 1.106 33 L CA -0.717 54.107 54.840 -0.026 0.000 0.824 33 L CB 1.319 43.346 42.059 -0.054 0.000 1.142 33 L HN 0.335 nan 8.230 nan 0.000 0.443 34 L N 3.411 124.615 121.223 -0.032 0.000 2.290 34 L HA 0.811 5.149 4.340 -0.004 0.000 0.284 34 L C 0.252 177.085 176.870 -0.062 0.000 1.078 34 L CA 0.659 55.477 54.840 -0.037 0.000 0.815 34 L CB 0.693 42.759 42.059 0.012 0.000 1.162 34 L HN 0.710 nan 8.230 nan 0.000 0.435 35 G N 3.089 111.820 108.800 -0.116 0.000 2.323 35 G HA2 0.102 4.060 3.960 -0.004 0.000 0.291 35 G HA3 0.102 4.060 3.960 -0.004 0.000 0.291 35 G C -1.295 173.539 174.900 -0.110 0.000 1.278 35 G CA -0.946 44.100 45.100 -0.091 0.000 0.860 35 G HN 0.642 nan 8.290 nan 0.000 0.504 36 H N 0.402 119.490 119.070 0.031 0.000 2.897 36 H HA 0.428 4.982 4.556 -0.004 0.000 0.347 36 H C 1.286 176.626 175.328 0.020 0.000 1.068 36 H CA 1.603 57.672 56.048 0.035 0.000 1.426 36 H CB 1.308 31.106 29.762 0.061 0.000 1.410 36 H HN 1.024 nan 8.280 nan 0.000 0.597 37 S N 1.575 117.356 115.700 0.135 0.000 3.949 37 S HA -0.311 4.157 4.470 -0.004 0.000 0.626 37 S C 1.247 175.855 174.600 0.013 0.000 2.168 37 S CA 1.766 60.012 58.200 0.076 0.000 4.124 37 S CB -1.176 62.084 63.200 0.101 0.000 0.220 37 S HN 0.946 nan 8.310 nan 0.000 0.750 38 D N 1.750 122.147 120.400 -0.004 0.000 2.340 38 D HA 0.536 5.174 4.640 -0.004 0.000 0.220 38 D C 0.964 177.181 176.300 -0.139 0.000 1.039 38 D CA 1.327 55.289 54.000 -0.062 0.000 0.866 38 D CB -0.779 39.985 40.800 -0.061 0.000 0.913 38 D HN 1.666 nan 8.370 nan 0.000 0.523 39 A N 0.837 123.558 122.820 -0.164 0.000 2.624 39 A HA -0.259 4.059 4.320 -0.004 0.000 0.302 39 A C 0.446 177.794 177.584 -0.394 0.000 1.504 39 A CA 0.885 52.671 52.037 -0.419 0.000 0.804 39 A CB -2.081 16.495 19.000 -0.707 0.000 1.020 39 A HN 0.402 nan 8.150 nan 0.000 0.444 40 D N 0.182 120.317 120.400 -0.442 0.000 2.398 40 D HA 0.223 4.860 4.640 -0.004 0.000 0.250 40 D C 1.254 177.271 176.300 -0.472 0.000 1.287 40 D CA 0.823 54.585 54.000 -0.397 0.000 0.992 40 D CB 0.613 41.217 40.800 -0.328 0.000 1.071 40 D HN 0.389 nan 8.370 nan 0.000 0.514 41 V N 5.258 125.071 119.914 -0.170 0.000 2.392 41 V HA -0.251 3.866 4.120 -0.004 0.000 0.249 41 V C 2.130 178.181 176.094 -0.072 0.000 1.059 41 V CA 1.608 63.893 62.300 -0.026 0.000 1.051 41 V CB -0.280 31.569 31.823 0.044 0.000 0.658 41 V HN 0.552 nan 8.190 nan 0.000 0.455 42 L N -0.356 120.811 121.223 -0.094 0.000 2.044 42 L HA -0.048 4.290 4.340 -0.004 0.000 0.205 42 L C 2.192 179.032 176.870 -0.051 0.000 1.075 42 L CA 2.043 56.845 54.840 -0.063 0.000 0.747 42 L CB -0.615 41.408 42.059 -0.059 0.000 0.903 42 L HN 0.292 nan 8.230 nan 0.000 0.435 43 L N -1.161 120.008 121.223 -0.090 0.000 2.083 43 L HA -0.241 4.097 4.340 -0.004 0.000 0.209 43 L C 2.524 179.431 176.870 0.061 0.000 1.083 43 L CA 1.499 56.312 54.840 -0.045 0.000 0.752 43 L CB -0.955 41.062 42.059 -0.070 0.000 0.899 43 L HN 0.465 nan 8.230 nan 0.000 0.433 44 H N -0.400 118.679 119.070 0.015 0.000 2.321 44 H HA -0.121 4.433 4.556 -0.004 0.000 0.300 44 H C 2.401 177.748 175.328 0.032 0.000 1.087 44 H CA 0.757 56.833 56.048 0.045 0.000 1.319 44 H CB 0.085 29.899 29.762 0.088 0.000 1.379 44 H HN 0.387 nan 8.280 nan 0.000 0.501 45 A N 1.193 124.089 122.820 0.128 0.000 1.883 45 A HA -0.171 4.147 4.320 -0.004 0.000 0.217 45 A C 2.391 180.004 177.584 0.049 0.000 1.186 45 A CA 1.530 53.607 52.037 0.066 0.000 0.624 45 A CB -0.736 18.271 19.000 0.011 0.000 0.822 45 A HN 0.312 nan 8.150 nan 0.000 0.444 46 I N -0.612 119.972 120.570 0.024 0.000 2.179 46 I HA -0.222 3.946 4.170 -0.004 0.000 0.242 46 I C 2.611 178.701 176.117 -0.044 0.000 1.088 46 I CA 1.719 63.013 61.300 -0.011 0.000 1.357 46 I CB -0.750 37.235 38.000 -0.025 0.000 1.051 46 I HN 0.253 nan 8.210 nan 0.000 0.409 47 T N 0.027 114.562 114.554 -0.033 0.000 2.665 47 T HA -0.227 4.121 4.350 -0.004 0.000 0.268 47 T C 1.586 176.222 174.700 -0.107 0.000 1.035 47 T CA 1.799 63.824 62.100 -0.125 0.000 1.151 47 T CB -0.337 68.534 68.868 0.004 0.000 0.862 47 T HN 0.289 nan 8.240 nan 0.000 0.438 48 D N 0.865 121.310 120.400 0.076 0.000 2.117 48 D HA 0.013 4.651 4.640 -0.004 0.000 0.197 48 D C 2.313 178.664 176.300 0.084 0.000 0.987 48 D CA 1.156 55.247 54.000 0.150 0.000 0.829 48 D CB -0.447 40.443 40.800 0.149 0.000 0.961 48 D HN 0.384 nan 8.370 nan 0.000 0.460 49 A N 0.193 123.031 122.820 0.030 0.000 1.933 49 A HA -0.127 4.191 4.320 -0.004 0.000 0.218 49 A C 2.379 179.940 177.584 -0.038 0.000 1.175 49 A CA 0.953 52.994 52.037 0.005 0.000 0.628 49 A CB -0.674 18.326 19.000 0.000 0.000 0.814 49 A HN 0.247 nan 8.150 nan 0.000 0.444 50 L N -2.166 118.994 121.223 -0.105 0.000 2.072 50 L HA -0.104 4.233 4.340 -0.004 0.000 0.205 50 L C 2.422 179.202 176.870 -0.149 0.000 1.079 50 L CA 1.001 55.738 54.840 -0.173 0.000 0.752 50 L CB -0.521 41.376 42.059 -0.269 0.000 0.906 50 L HN 0.324 nan 8.230 nan 0.000 0.436 51 F N 0.446 120.340 119.950 -0.093 0.000 2.171 51 F HA -0.114 4.411 4.527 -0.004 0.000 0.300 51 F C 2.470 178.223 175.800 -0.079 0.000 1.090 51 F CA 1.171 59.105 58.000 -0.110 0.000 1.293 51 F CB -1.456 37.467 39.000 -0.128 0.000 1.013 51 F HN 0.017 nan 8.300 nan 0.000 0.486 52 G N -0.623 108.252 108.800 0.124 0.000 2.418 52 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.217 52 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.217 52 G C 1.905 176.786 174.900 -0.033 0.000 1.158 52 G CA 0.898 46.026 45.100 0.046 0.000 0.771 52 G HN 0.460 nan 8.290 nan 0.000 0.545 53 A N 0.858 123.626 122.820 -0.086 0.000 1.969 53 A HA 0.406 4.724 4.320 -0.004 0.000 0.218 53 A C 2.575 179.917 177.584 -0.403 0.000 1.169 53 A CA 1.897 53.824 52.037 -0.183 0.000 0.635 53 A CB -0.445 18.456 19.000 -0.164 0.000 0.810 53 A HN 0.788 nan 8.150 nan 0.000 0.445 54 A N -1.392 121.190 122.820 -0.396 0.000 2.238 54 A HA 0.496 4.814 4.320 -0.004 0.000 0.208 54 A C 1.370 178.853 177.584 -0.169 0.000 1.177 54 A CA 1.021 52.710 52.037 -0.580 0.000 0.804 54 A CB -1.026 17.860 19.000 -0.188 0.000 0.823 54 A HN 1.958 nan 8.150 nan 0.000 0.482 55 A N -1.043 121.725 122.820 -0.087 0.000 2.560 55 A HA -0.156 4.162 4.320 -0.004 0.000 0.299 55 A C 0.443 178.062 177.584 0.059 0.000 1.484 55 A CA 1.182 53.223 52.037 0.007 0.000 0.749 55 A CB -2.231 16.780 19.000 0.018 0.000 1.072 55 A HN 0.674 nan 8.150 nan 0.000 0.426 56 L N -0.440 120.844 121.223 0.102 0.000 3.034 56 L HA 0.484 4.822 4.340 -0.004 0.000 0.245 56 L C 1.591 178.494 176.870 0.055 0.000 1.295 56 L CA 0.286 55.202 54.840 0.127 0.000 1.068 56 L CB -0.419 41.796 42.059 0.261 0.000 1.426 56 L HN 1.364 nan 8.230 nan 0.000 0.531 57 G N 1.733 110.538 108.800 0.009 0.000 2.536 57 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.280 57 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.280 57 G C -0.507 174.391 174.900 -0.002 0.000 1.152 57 G CA 0.357 45.434 45.100 -0.038 0.000 0.970 57 G HN 0.574 nan 8.290 nan 0.000 0.549 58 D N -1.828 118.543 120.400 -0.049 0.000 2.610 58 D HA 0.595 5.233 4.640 -0.004 0.000 0.271 58 D C 1.215 177.511 176.300 -0.007 0.000 1.174 58 D CA -0.168 53.851 54.000 0.031 0.000 0.949 58 D CB 0.629 41.454 40.800 0.041 0.000 1.430 58 D HN 0.823 nan 8.370 nan 0.000 0.467 59 I N 0.101 120.757 120.570 0.144 0.000 2.335 59 I HA -0.087 4.081 4.170 -0.004 0.000 0.251 59 I C 1.861 178.017 176.117 0.065 0.000 1.129 59 I CA 1.915 63.335 61.300 0.200 0.000 1.402 59 I CB -0.241 37.905 38.000 0.243 0.000 1.069 59 I HN 0.625 nan 8.210 nan 0.000 0.424 60 G N 0.260 109.065 108.800 0.009 0.000 2.422 60 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.218 60 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.218 60 G C 1.708 176.550 174.900 -0.096 0.000 1.140 60 G CA 0.268 45.352 45.100 -0.026 0.000 0.775 60 G HN 0.352 nan 8.290 nan 0.000 0.545 61 R N -0.797 119.603 120.500 -0.166 0.000 2.189 61 R HA 0.080 4.418 4.340 -0.004 0.000 0.218 61 R C 2.097 178.115 176.300 -0.469 0.000 1.074 61 R CA 0.760 56.689 56.100 -0.285 0.000 0.991 61 R CB -0.187 29.918 30.300 -0.324 0.000 0.883 61 R HN 0.421 nan 8.270 nan 0.000 0.457 62 H N -1.196 117.534 119.070 -0.567 0.000 2.451 62 H HA 0.100 4.654 4.556 -0.004 0.000 0.294 62 H C -0.218 174.551 175.328 -0.931 0.000 1.028 62 H CA 0.785 56.275 56.048 -0.931 0.000 1.349 62 H CB 0.540 29.400 29.762 -1.504 0.000 1.444 62 H HN -0.018 nan 8.280 nan 0.000 0.538 63 F N 1.386 121.321 119.950 -0.025 0.000 2.610 63 F HA 0.234 4.759 4.527 -0.004 0.000 0.355 63 F C 0.334 176.107 175.800 -0.045 0.000 1.140 63 F CA -0.975 57.004 58.000 -0.035 0.000 1.037 63 F CB 1.281 40.240 39.000 -0.068 0.000 1.287 63 F HN -0.124 nan 8.300 nan 0.000 0.457 64 S N 0.119 115.891 115.700 0.119 0.000 2.730 64 S HA 0.332 4.799 4.470 -0.004 0.000 0.284 64 S C 0.696 175.309 174.600 0.021 0.000 1.153 64 S CA -0.499 57.719 58.200 0.030 0.000 0.995 64 S CB 1.657 64.862 63.200 0.008 0.000 1.058 64 S HN 0.490 nan 8.310 nan 0.000 0.552 65 D N 0.836 121.210 120.400 -0.044 0.000 2.178 65 D HA 0.040 4.678 4.640 -0.004 0.000 0.202 65 D C 2.064 178.378 176.300 0.023 0.000 0.974 65 D CA 2.003 55.976 54.000 -0.046 0.000 0.841 65 D CB -0.577 40.195 40.800 -0.047 0.000 0.953 65 D HN 0.892 nan 8.370 nan 0.000 0.478 66 T N -0.949 113.623 114.554 0.030 0.000 3.113 66 T HA -0.045 4.303 4.350 -0.004 0.000 0.256 66 T C 0.753 175.486 174.700 0.055 0.000 1.131 66 T CA 0.045 62.167 62.100 0.038 0.000 1.074 66 T CB -0.167 68.717 68.868 0.026 0.000 0.944 66 T HN -0.124 nan 8.240 nan 0.000 0.516 67 D N 2.378 122.831 120.400 0.088 0.000 2.426 67 D HA 0.013 4.651 4.640 -0.004 0.000 0.261 67 D C -1.114 175.247 176.300 0.102 0.000 1.245 67 D CA -1.919 52.164 54.000 0.138 0.000 0.917 67 D CB 1.506 42.468 40.800 0.270 0.000 1.123 67 D HN 0.169 nan 8.370 nan 0.000 0.508 68 P HA -0.142 nan 4.420 nan 0.000 0.221 68 P C 1.162 178.431 177.300 -0.052 0.000 1.150 68 P CA 1.164 64.267 63.100 0.006 0.000 0.800 68 P CB 0.196 31.895 31.700 -0.002 0.000 0.787 69 R N -1.087 119.343 120.500 -0.117 0.000 2.223 69 R HA 0.161 4.499 4.340 -0.004 0.000 0.198 69 R C 1.664 177.631 176.300 -0.555 0.000 0.984 69 R CA 0.765 56.636 56.100 -0.382 0.000 1.018 69 R CB -1.552 28.404 30.300 -0.572 0.000 0.945 69 R HN 0.205 nan 8.270 nan 0.000 0.479 70 F N 0.307 120.299 119.950 0.071 0.000 2.706 70 F HA 0.333 4.858 4.527 -0.003 0.000 0.313 70 F C 1.331 177.143 175.800 0.020 0.000 1.096 70 F CA -0.235 57.794 58.000 0.049 0.000 1.219 70 F CB 0.512 39.587 39.000 0.125 0.000 1.051 70 F HN 0.242 nan 8.300 nan 0.000 0.568 71 K N 0.730 121.214 120.400 0.140 0.000 2.383 71 K HA 0.525 4.843 4.320 -0.004 0.000 0.286 71 K C 1.256 177.890 176.600 0.056 0.000 1.051 71 K CA 0.271 56.610 56.287 0.088 0.000 0.974 71 K CB -0.607 31.932 32.500 0.064 0.000 0.968 71 K HN 0.731 nan 8.250 nan 0.000 0.475 72 G N -0.171 108.664 108.800 0.058 0.000 2.175 72 G HA2 0.128 4.086 3.960 -0.004 0.000 0.244 72 G HA3 0.128 4.086 3.960 -0.004 0.000 0.244 72 G C 0.479 175.403 174.900 0.040 0.000 0.982 72 G CA 0.491 45.615 45.100 0.039 0.000 0.641 72 G HN 1.960 nan 8.290 nan 0.000 0.527 73 A N 0.763 123.622 122.820 0.066 0.000 2.331 73 A HA 0.616 4.934 4.320 -0.004 0.000 0.283 73 A C 0.494 178.097 177.584 0.031 0.000 1.142 73 A CA 0.486 52.565 52.037 0.069 0.000 0.812 73 A CB 0.423 19.524 19.000 0.168 0.000 1.074 73 A HN 0.786 nan 8.150 nan 0.000 0.497 74 D N 1.309 121.718 120.400 0.016 0.000 2.451 74 D HA 0.249 4.887 4.640 -0.004 0.000 0.259 74 D C 0.849 177.141 176.300 -0.014 0.000 1.201 74 D CA -0.028 53.975 54.000 0.006 0.000 1.028 74 D CB 0.292 41.091 40.800 -0.001 0.000 1.095 74 D HN 0.173 nan 8.370 nan 0.000 0.539 75 S N -1.023 114.678 115.700 0.000 0.000 2.447 75 S HA -0.081 4.386 4.470 -0.004 0.000 0.233 75 S C 1.749 176.330 174.600 -0.033 0.000 1.006 75 S CA 0.518 58.725 58.200 0.012 0.000 0.957 75 S CB -0.233 62.956 63.200 -0.019 0.000 0.773 75 S HN 0.388 nan 8.310 nan 0.000 0.507 76 R N 1.152 121.630 120.500 -0.037 0.000 2.090 76 R HA 0.067 4.404 4.340 -0.004 0.000 0.228 76 R C 2.571 178.850 176.300 -0.036 0.000 1.110 76 R CA 1.174 57.254 56.100 -0.034 0.000 0.973 76 R CB -0.419 29.867 30.300 -0.023 0.000 0.869 76 R HN 0.393 nan 8.270 nan 0.000 0.440 77 A N 1.359 124.160 122.820 -0.031 0.000 1.930 77 A HA -0.086 4.232 4.320 -0.004 0.000 0.217 77 A C 2.174 179.700 177.584 -0.096 0.000 1.175 77 A CA 0.989 53.021 52.037 -0.008 0.000 0.627 77 A CB -0.447 18.579 19.000 0.045 0.000 0.815 77 A HN 0.146 nan 8.150 nan 0.000 0.443 78 L N -1.073 119.998 121.223 -0.253 0.000 2.046 78 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 78 L C 2.559 179.274 176.870 -0.258 0.000 1.077 78 L CA 1.139 55.623 54.840 -0.594 0.000 0.747 78 L CB -0.617 41.020 42.059 -0.704 0.000 0.896 78 L HN 0.449 nan 8.230 nan 0.000 0.432 79 L N 0.057 121.203 121.223 -0.129 0.000 2.046 79 L HA -0.171 4.166 4.340 -0.004 0.000 0.208 79 L C 2.758 179.585 176.870 -0.072 0.000 1.077 79 L CA 1.664 56.449 54.840 -0.090 0.000 0.747 79 L CB -0.494 41.527 42.059 -0.063 0.000 0.896 79 L HN 0.074 nan 8.230 nan 0.000 0.432 80 R N -0.643 119.834 120.500 -0.039 0.000 2.081 80 R HA -0.203 4.135 4.340 -0.004 0.000 0.235 80 R C 2.203 178.522 176.300 0.032 0.000 1.131 80 R CA 1.466 57.566 56.100 0.000 0.000 0.960 80 R CB -0.339 29.975 30.300 0.023 0.000 0.856 80 R HN 0.397 nan 8.270 nan 0.000 0.436 81 E N 0.729 120.959 120.200 0.051 0.000 2.072 81 E HA -0.172 4.176 4.350 -0.004 0.000 0.191 81 E C 1.954 178.639 176.600 0.143 0.000 0.985 81 E CA 1.257 57.738 56.400 0.135 0.000 0.801 81 E CB -0.480 29.282 29.700 0.103 0.000 0.750 81 E HN 0.315 nan 8.360 nan 0.000 0.452 82 C N 0.360 119.707 119.300 0.079 0.000 2.398 82 C HA -0.071 4.387 4.460 -0.004 0.000 0.276 82 C C 2.772 177.647 174.990 -0.191 0.000 1.222 82 C CA 1.757 60.653 59.018 -0.204 0.000 1.746 82 C CB -1.416 25.971 27.740 -0.588 0.000 2.039 82 C HN 0.551 nan 8.230 nan 0.000 0.470 83 A N -0.384 122.369 122.820 -0.112 0.000 1.902 83 A HA -0.137 4.181 4.320 -0.004 0.000 0.217 83 A C 2.483 180.072 177.584 0.008 0.000 1.181 83 A CA 2.336 54.337 52.037 -0.060 0.000 0.623 83 A CB -1.360 17.618 19.000 -0.036 0.000 0.818 83 A HN 0.715 nan 8.150 nan 0.000 0.443 84 S N -0.628 115.098 115.700 0.043 0.000 2.368 84 S HA -0.191 4.277 4.470 -0.004 0.000 0.225 84 S C 2.170 176.830 174.600 0.101 0.000 1.030 84 S CA 1.585 59.831 58.200 0.078 0.000 0.999 84 S CB -0.314 62.948 63.200 0.104 0.000 0.844 84 S HN 0.619 nan 8.310 nan 0.000 0.459 85 R N -0.030 120.547 120.500 0.127 0.000 2.115 85 R HA 0.041 4.378 4.340 -0.004 0.000 0.226 85 R C 2.228 178.636 176.300 0.181 0.000 1.100 85 R CA 1.196 57.403 56.100 0.178 0.000 0.980 85 R CB -0.393 30.067 30.300 0.266 0.000 0.875 85 R HN 0.308 nan 8.270 nan 0.000 0.445 86 V N 0.938 120.930 119.914 0.129 0.000 2.358 86 V HA -0.238 3.880 4.120 -0.004 0.000 0.246 86 V C 2.409 178.628 176.094 0.208 0.000 1.047 86 V CA 2.002 64.400 62.300 0.162 0.000 1.035 86 V CB -0.619 31.230 31.823 0.044 0.000 0.658 86 V HN 0.399 nan 8.190 nan 0.000 0.452 87 A N -0.729 122.166 122.820 0.125 0.000 1.908 87 A HA -0.332 3.985 4.320 -0.004 0.000 0.218 87 A C 2.256 179.881 177.584 0.067 0.000 1.181 87 A CA 2.206 54.296 52.037 0.088 0.000 0.627 87 A CB -0.633 18.402 19.000 0.058 0.000 0.818 87 A HN 0.613 nan 8.150 nan 0.000 0.445 88 Q N -0.498 119.353 119.800 0.085 0.000 2.152 88 Q HA -0.177 4.161 4.340 -0.004 0.000 0.206 88 Q C 1.953 177.987 176.000 0.056 0.000 0.985 88 Q CA 1.740 57.584 55.803 0.069 0.000 0.863 88 Q CB -0.332 28.460 28.738 0.091 0.000 0.904 88 Q HN 0.610 nan 8.270 nan 0.000 0.422 89 A N -0.666 122.222 122.820 0.112 0.000 2.206 89 A HA 0.226 4.544 4.320 -0.004 0.000 0.211 89 A C 1.423 178.916 177.584 -0.152 0.000 1.158 89 A CA 1.002 53.103 52.037 0.106 0.000 0.761 89 A CB -0.256 18.943 19.000 0.330 0.000 0.801 89 A HN 0.682 nan 8.150 nan 0.000 0.473 90 G N -2.545 106.143 108.800 -0.187 0.000 2.154 90 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.186 90 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.186 90 G C -0.176 174.432 174.900 -0.486 0.000 1.000 90 G CA -0.135 44.735 45.100 -0.383 0.000 0.664 90 G HN 0.310 nan 8.290 nan 0.000 0.513 91 F N 1.269 121.215 119.950 -0.006 0.000 2.443 91 F HA 0.784 5.309 4.527 -0.003 0.000 0.335 91 F C 0.588 176.378 175.800 -0.018 0.000 1.104 91 F CA -0.456 57.533 58.000 -0.018 0.000 1.013 91 F CB 2.049 41.046 39.000 -0.004 0.000 1.136 91 F HN 0.286 nan 8.300 nan 0.000 0.470 92 A N 3.943 126.852 122.820 0.149 0.000 2.312 92 A HA 0.768 5.085 4.320 -0.004 0.000 0.326 92 A C -0.456 177.184 177.584 0.093 0.000 1.172 92 A CA -0.665 51.423 52.037 0.085 0.000 0.821 92 A CB 0.402 19.423 19.000 0.035 0.000 1.166 92 A HN 0.743 nan 8.150 nan 0.000 0.493 93 I N 2.332 122.941 120.570 0.065 0.000 2.428 93 I HA 0.262 4.430 4.170 -0.004 0.000 0.289 93 I C 1.132 177.286 176.117 0.062 0.000 1.019 93 I CA -0.533 60.799 61.300 0.052 0.000 1.351 93 I CB 0.982 38.994 38.000 0.021 0.000 1.412 93 I HN 0.735 nan 8.210 nan 0.000 0.513 94 R N 3.798 124.347 120.500 0.082 0.000 2.140 94 R HA 0.238 4.576 4.340 -0.004 0.000 0.200 94 R C 0.075 176.413 176.300 0.064 0.000 1.069 94 R CA 0.558 56.719 56.100 0.102 0.000 1.088 94 R CB -0.111 30.304 30.300 0.191 0.000 1.012 94 R HN 0.870 nan 8.270 nan 0.000 0.500 95 N N -0.866 117.863 118.700 0.048 0.000 2.961 95 N HA 0.119 4.857 4.740 -0.004 0.000 0.245 95 N C -1.539 173.978 175.510 0.011 0.000 1.404 95 N CA -0.446 52.618 53.050 0.023 0.000 0.880 95 N CB 1.942 40.439 38.487 0.018 0.000 1.461 95 N HN -0.230 nan 8.380 nan 0.000 0.510 96 V N 0.572 120.488 119.914 0.002 0.000 2.709 96 V HA 0.468 4.586 4.120 -0.004 0.000 0.308 96 V C -1.006 175.086 176.094 -0.005 0.000 1.062 96 V CA -0.465 61.832 62.300 -0.005 0.000 0.901 96 V CB 1.627 33.442 31.823 -0.012 0.000 1.003 96 V HN 0.877 nan 8.190 nan 0.000 0.425 97 D N 2.185 122.582 120.400 -0.004 0.000 2.527 97 D HA 0.840 5.478 4.640 -0.004 0.000 0.233 97 D C -0.725 175.574 176.300 -0.002 0.000 1.063 97 D CA -0.039 53.959 54.000 -0.004 0.000 0.880 97 D CB 2.528 43.326 40.800 -0.004 0.000 1.457 97 D HN 0.762 nan 8.370 nan 0.000 0.475 98 S N 0.199 115.898 115.700 -0.002 0.000 2.588 98 S HA 0.774 5.241 4.470 -0.004 0.000 0.269 98 S C -1.269 173.330 174.600 -0.001 0.000 1.157 98 S CA -0.819 57.380 58.200 -0.000 0.000 0.824 98 S CB 1.707 64.903 63.200 -0.006 0.000 1.126 98 S HN 0.301 nan 8.310 nan 0.000 0.464 99 T N 1.503 116.058 114.554 0.001 0.000 2.881 99 T HA 0.561 4.909 4.350 -0.004 0.000 0.290 99 T C -0.752 173.943 174.700 -0.008 0.000 1.000 99 T CA -0.443 61.656 62.100 -0.001 0.000 0.978 99 T CB 0.768 69.640 68.868 0.006 0.000 0.997 99 T HN 0.627 nan 8.240 nan 0.000 0.443 100 I N 3.488 124.050 120.570 -0.015 0.000 2.336 100 I HA 0.454 4.621 4.170 -0.004 0.000 0.292 100 I C -0.338 175.767 176.117 -0.020 0.000 0.991 100 I CA -0.727 60.559 61.300 -0.023 0.000 1.227 100 I CB 1.151 39.132 38.000 -0.031 0.000 1.366 100 I HN 0.480 nan 8.210 nan 0.000 0.466 101 I N 6.414 126.973 120.570 -0.018 0.000 2.328 101 I HA 0.637 4.805 4.170 -0.004 0.000 0.287 101 I C 0.013 176.118 176.117 -0.020 0.000 1.012 101 I CA -0.189 61.101 61.300 -0.017 0.000 1.195 101 I CB 1.161 39.155 38.000 -0.010 0.000 1.350 101 I HN 0.643 nan 8.210 nan 0.000 0.464 102 A N 4.604 127.406 122.820 -0.029 0.000 2.437 102 A HA 0.440 4.758 4.320 -0.004 0.000 0.293 102 A C 0.106 177.667 177.584 -0.038 0.000 1.038 102 A CA -0.489 51.526 52.037 -0.037 0.000 0.708 102 A CB 1.882 20.842 19.000 -0.067 0.000 1.251 102 A HN 0.586 nan 8.150 nan 0.000 0.409 103 Q N 1.162 120.947 119.800 -0.024 0.000 2.119 103 Q HA 0.312 4.650 4.340 -0.004 0.000 0.201 103 Q C 0.505 176.491 176.000 -0.024 0.000 0.972 103 Q CA 2.152 57.946 55.803 -0.015 0.000 0.847 103 Q CB 0.109 28.850 28.738 0.005 0.000 0.903 103 Q HN 1.420 nan 8.270 nan 0.000 0.433 104 A N -0.389 122.399 122.820 -0.054 0.000 2.604 104 A HA 0.644 4.962 4.320 -0.004 0.000 0.295 104 A C -2.741 174.622 177.584 -0.367 0.000 1.067 104 A CA -1.256 50.711 52.037 -0.117 0.000 0.683 104 A CB 1.051 20.063 19.000 0.021 0.000 1.281 104 A HN 0.092 nan 8.150 nan 0.000 0.407 105 P HA 0.564 nan 4.420 nan 0.000 0.293 105 P C -0.139 177.062 177.300 -0.165 0.000 1.304 105 P CA -0.288 62.595 63.100 -0.362 0.000 0.767 105 P CB 0.420 31.831 31.700 -0.480 0.000 1.247 106 K N 0.410 120.774 120.400 -0.060 0.000 2.412 106 K HA 0.161 4.479 4.320 -0.004 0.000 0.281 106 K C 0.845 177.466 176.600 0.036 0.000 1.027 106 K CA 0.177 56.458 56.287 -0.011 0.000 0.989 106 K CB -1.129 31.377 32.500 0.010 0.000 0.935 106 K HN 0.464 nan 8.250 nan 0.000 0.475 107 L N 1.516 122.758 121.223 0.032 0.000 2.556 107 L HA 0.133 4.471 4.340 -0.004 0.000 0.226 107 L C 2.936 179.865 176.870 0.097 0.000 1.089 107 L CA 0.801 55.694 54.840 0.088 0.000 0.864 107 L CB 0.046 42.111 42.059 0.010 0.000 1.067 107 L HN 0.847 nan 8.230 nan 0.000 0.477 108 A N 1.587 124.424 122.820 0.028 0.000 1.915 108 A HA -0.191 4.127 4.320 -0.004 0.000 0.220 108 A C -0.124 177.429 177.584 -0.052 0.000 1.198 108 A CA 2.146 54.178 52.037 -0.010 0.000 0.647 108 A CB -1.892 17.096 19.000 -0.020 0.000 0.825 108 A HN 0.288 nan 8.150 nan 0.000 0.456 109 P HA -0.050 nan 4.420 nan 0.000 0.226 109 P C 0.257 177.329 177.300 -0.380 0.000 1.153 109 P CA 1.293 64.223 63.100 -0.284 0.000 0.777 109 P CB -0.130 31.320 31.700 -0.417 0.000 0.794 110 H N -2.799 116.256 119.070 -0.026 0.000 2.622 110 H HA 0.226 4.780 4.556 -0.004 0.000 0.269 110 H C 1.644 176.956 175.328 -0.027 0.000 0.977 110 H CA -0.144 55.888 56.048 -0.026 0.000 1.179 110 H CB -0.342 29.400 29.762 -0.033 0.000 1.458 110 H HN 0.009 nan 8.280 nan 0.000 0.531 111 I N 0.952 121.555 120.570 0.055 0.000 2.179 111 I HA -0.265 3.903 4.170 -0.004 0.000 0.242 111 I C 1.602 177.727 176.117 0.013 0.000 1.088 111 I CA 1.535 62.852 61.300 0.028 0.000 1.357 111 I CB 0.025 38.031 38.000 0.009 0.000 1.051 111 I HN 0.284 nan 8.210 nan 0.000 0.409 112 D N 0.522 120.923 120.400 0.001 0.000 2.219 112 D HA -0.117 4.521 4.640 -0.004 0.000 0.205 112 D C 2.214 178.515 176.300 0.002 0.000 0.970 112 D CA 1.364 55.362 54.000 -0.003 0.000 0.851 112 D CB -0.095 40.698 40.800 -0.012 0.000 0.943 112 D HN 0.405 nan 8.370 nan 0.000 0.488 113 A N 0.776 123.603 122.820 0.012 0.000 1.929 113 A HA -0.108 4.210 4.320 -0.004 0.000 0.216 113 A C 2.263 179.856 177.584 0.015 0.000 1.176 113 A CA 0.850 52.898 52.037 0.018 0.000 0.628 113 A CB -0.399 18.623 19.000 0.037 0.000 0.816 113 A HN 0.107 nan 8.150 nan 0.000 0.444 114 M N -0.901 118.710 119.600 0.018 0.000 2.086 114 M HA -0.166 4.312 4.480 -0.004 0.000 0.261 114 M C 2.378 178.675 176.300 -0.004 0.000 1.067 114 M CA 1.655 56.957 55.300 0.003 0.000 1.116 114 M CB -0.401 32.200 32.600 0.002 0.000 1.348 114 M HN 0.344 nan 8.290 nan 0.000 0.407 115 R N 0.342 120.841 120.500 -0.002 0.000 2.091 115 R HA -0.104 4.234 4.340 -0.004 0.000 0.238 115 R C 2.367 178.664 176.300 -0.004 0.000 1.136 115 R CA 1.572 57.669 56.100 -0.004 0.000 0.959 115 R CB -0.648 29.650 30.300 -0.004 0.000 0.856 115 R HN 0.393 nan 8.270 nan 0.000 0.437 116 A N 1.520 124.339 122.820 -0.002 0.000 1.930 116 A HA -0.167 4.151 4.320 -0.004 0.000 0.217 116 A C 1.695 179.277 177.584 -0.003 0.000 1.175 116 A CA 1.424 53.460 52.037 -0.002 0.000 0.627 116 A CB -0.386 18.614 19.000 -0.000 0.000 0.815 116 A HN 0.240 nan 8.150 nan 0.000 0.443 117 N N 0.355 119.052 118.700 -0.005 0.000 2.084 117 N HA -0.110 4.628 4.740 -0.004 0.000 0.190 117 N C 1.605 177.107 175.510 -0.012 0.000 1.030 117 N CA 1.695 54.739 53.050 -0.008 0.000 0.849 117 N CB -0.506 37.974 38.487 -0.012 0.000 1.012 117 N HN 0.565 nan 8.380 nan 0.000 0.423 118 I N 1.045 121.606 120.570 -0.014 0.000 2.142 118 I HA -0.239 3.929 4.170 -0.004 0.000 0.240 118 I C 2.336 178.444 176.117 -0.014 0.000 1.078 118 I CA 1.175 62.465 61.300 -0.018 0.000 1.343 118 I CB -0.419 37.569 38.000 -0.019 0.000 1.046 118 I HN 0.061 nan 8.210 nan 0.000 0.405 119 A N 0.821 123.636 122.820 -0.009 0.000 1.917 119 A HA -0.253 4.065 4.320 -0.004 0.000 0.219 119 A C 2.535 180.117 177.584 -0.003 0.000 1.182 119 A CA 2.271 54.305 52.037 -0.005 0.000 0.633 119 A CB -1.013 17.985 19.000 -0.002 0.000 0.819 119 A HN 0.463 nan 8.150 nan 0.000 0.448 120 A N -0.161 122.657 122.820 -0.003 0.000 1.877 120 A HA -0.183 4.135 4.320 -0.004 0.000 0.216 120 A C 1.782 179.365 177.584 -0.002 0.000 1.186 120 A CA 1.896 53.932 52.037 -0.001 0.000 0.620 120 A CB -0.658 18.342 19.000 -0.001 0.000 0.822 120 A HN 0.452 nan 8.150 nan 0.000 0.443 121 D N -0.181 120.215 120.400 -0.007 0.000 2.218 121 D HA -0.066 4.572 4.640 -0.004 0.000 0.204 121 D C 1.572 177.866 176.300 -0.011 0.000 0.976 121 D CA 0.909 54.904 54.000 -0.009 0.000 0.853 121 D CB -0.155 40.635 40.800 -0.017 0.000 0.939 121 D HN 0.463 nan 8.370 nan 0.000 0.481 122 L N 0.074 121.290 121.223 -0.012 0.000 2.607 122 L HA 0.061 4.399 4.340 -0.004 0.000 0.228 122 L C -0.185 176.684 176.870 -0.001 0.000 1.123 122 L CA -0.045 54.787 54.840 -0.013 0.000 0.890 122 L CB 0.171 42.219 42.059 -0.019 0.000 1.103 122 L HN -0.158 nan 8.230 nan 0.000 0.468 123 D N 1.363 121.764 120.400 0.002 0.000 2.723 123 D HA -0.171 4.467 4.640 -0.004 0.000 0.236 123 D C -0.236 176.069 176.300 0.008 0.000 1.138 123 D CA 0.916 54.920 54.000 0.006 0.000 0.676 123 D CB -1.083 39.723 40.800 0.010 0.000 1.069 123 D HN 0.260 nan 8.370 nan 0.000 0.430 124 L N -0.233 120.994 121.223 0.005 0.000 2.330 124 L HA 0.487 4.825 4.340 -0.004 0.000 0.271 124 L C -1.888 174.986 176.870 0.007 0.000 1.013 124 L CA -1.913 52.932 54.840 0.008 0.000 0.816 124 L CB 1.435 43.498 42.059 0.006 0.000 1.287 124 L HN -0.277 nan 8.230 nan 0.000 0.435 125 P HA 0.019 nan 4.420 nan 0.000 0.269 125 P C 0.504 177.807 177.300 0.005 0.000 1.209 125 P CA -0.401 62.703 63.100 0.007 0.000 0.776 125 P CB 0.717 32.423 31.700 0.009 0.000 0.876 126 L N 2.597 123.822 121.223 0.003 0.000 2.081 126 L HA -0.204 4.134 4.340 -0.004 0.000 0.212 126 L C 1.489 178.360 176.870 0.001 0.000 1.080 126 L CA 2.100 56.940 54.840 0.001 0.000 0.754 126 L CB -0.922 41.137 42.059 -0.000 0.000 0.893 126 L HN 0.425 nan 8.230 nan 0.000 0.433 127 D N -1.453 118.948 120.400 0.002 0.000 2.352 127 D HA -0.140 4.498 4.640 -0.004 0.000 0.232 127 D C 1.526 177.828 176.300 0.004 0.000 1.055 127 D CA 0.465 54.467 54.000 0.002 0.000 0.891 127 D CB -0.282 40.520 40.800 0.003 0.000 0.897 127 D HN 0.404 nan 8.370 nan 0.000 0.529 128 R N -0.205 120.299 120.500 0.006 0.000 2.468 128 R HA 0.278 4.616 4.340 -0.004 0.000 0.280 128 R C -0.488 175.814 176.300 0.004 0.000 0.963 128 R CA -0.130 55.975 56.100 0.008 0.000 1.083 128 R CB 1.402 31.711 30.300 0.015 0.000 1.200 128 R HN 0.005 nan 8.270 nan 0.000 0.541 129 V N 0.976 120.890 119.914 0.000 0.000 2.525 129 V HA 0.293 4.411 4.120 -0.004 0.000 0.299 129 V C -0.957 175.135 176.094 -0.004 0.000 1.034 129 V CA -1.069 61.230 62.300 -0.003 0.000 0.863 129 V CB 1.888 33.708 31.823 -0.005 0.000 0.999 129 V HN 0.121 nan 8.190 nan 0.000 0.423 130 N N 2.754 121.451 118.700 -0.005 0.000 2.225 130 N HA 0.784 5.522 4.740 -0.004 0.000 0.298 130 N C -1.611 173.895 175.510 -0.006 0.000 1.076 130 N CA -0.363 52.684 53.050 -0.005 0.000 0.792 130 N CB 2.328 40.812 38.487 -0.005 0.000 1.498 130 N HN 0.399 nan 8.380 nan 0.000 0.474 131 V N 2.725 122.635 119.914 -0.006 0.000 2.577 131 V HA 0.473 4.591 4.120 -0.004 0.000 0.303 131 V C -0.628 175.462 176.094 -0.006 0.000 1.042 131 V CA -0.758 61.538 62.300 -0.007 0.000 0.872 131 V CB 1.638 33.456 31.823 -0.008 0.000 0.998 131 V HN 0.617 nan 8.190 nan 0.000 0.423 132 K N 2.826 123.222 120.400 -0.007 0.000 2.208 132 K HA 0.921 5.239 4.320 -0.004 0.000 0.247 132 K C -0.600 175.995 176.600 -0.008 0.000 0.953 132 K CA -0.688 55.595 56.287 -0.007 0.000 0.837 132 K CB 2.684 35.181 32.500 -0.005 0.000 1.131 132 K HN 0.764 nan 8.250 nan 0.000 0.431 133 A N 2.275 125.090 122.820 -0.009 0.000 2.371 133 A HA 0.614 4.932 4.320 -0.004 0.000 0.311 133 A C -1.069 176.507 177.584 -0.013 0.000 1.068 133 A CA -0.780 51.250 52.037 -0.012 0.000 0.744 133 A CB 0.991 19.985 19.000 -0.011 0.000 1.239 133 A HN 0.468 nan 8.150 nan 0.000 0.435 134 K N 1.001 121.392 120.400 -0.015 0.000 2.435 134 K HA 0.623 4.941 4.320 -0.004 0.000 0.251 134 K C -0.001 176.587 176.600 -0.020 0.000 0.954 134 K CA -0.359 55.919 56.287 -0.016 0.000 0.820 134 K CB 2.082 34.574 32.500 -0.013 0.000 1.292 134 K HN 0.926 nan 8.250 nan 0.000 0.436 135 T N -1.915 112.627 114.554 -0.020 0.000 2.849 135 T HA 0.280 4.627 4.350 -0.004 0.000 0.276 135 T C 0.531 175.215 174.700 -0.027 0.000 0.971 135 T CA -0.373 61.713 62.100 -0.023 0.000 0.949 135 T CB 0.807 69.664 68.868 -0.018 0.000 1.093 135 T HN 0.414 nan 8.240 nan 0.000 0.545 136 N N 0.060 118.739 118.700 -0.034 0.000 2.275 136 N HA 0.136 4.874 4.740 -0.004 0.000 0.236 136 N C -0.417 175.069 175.510 -0.040 0.000 1.154 136 N CA -0.149 52.873 53.050 -0.046 0.000 0.866 136 N CB -0.342 38.098 38.487 -0.078 0.000 1.093 136 N HN 0.612 nan 8.380 nan 0.000 0.515 137 E N 1.191 121.375 120.200 -0.027 0.000 2.328 137 E HA -0.282 4.066 4.350 -0.004 0.000 0.233 137 E C -0.438 176.150 176.600 -0.021 0.000 1.219 137 E CA 0.507 56.895 56.400 -0.020 0.000 0.717 137 E CB -0.978 28.711 29.700 -0.019 0.000 1.210 137 E HN 0.466 nan 8.360 nan 0.000 0.381 138 K N -2.603 117.785 120.400 -0.021 0.000 3.349 138 K HA -0.224 4.093 4.320 -0.004 0.000 0.310 138 K C 0.403 176.989 176.600 -0.024 0.000 1.267 138 K CA 1.092 57.369 56.287 -0.015 0.000 0.920 138 K CB -1.732 30.765 32.500 -0.006 0.000 1.240 138 K HN 0.309 nan 8.250 nan 0.000 0.453 139 L N 0.815 122.013 121.223 -0.042 0.000 2.307 139 L HA 0.458 4.796 4.340 -0.004 0.000 0.282 139 L C 1.372 178.183 176.870 -0.098 0.000 1.051 139 L CA 0.784 55.591 54.840 -0.055 0.000 0.804 139 L CB 1.516 43.542 42.059 -0.054 0.000 1.197 139 L HN 0.414 nan 8.230 nan 0.000 0.431 140 G N 1.913 110.664 108.800 -0.082 0.000 2.752 140 G HA2 -0.377 3.581 3.960 -0.004 0.000 0.234 140 G HA3 -0.377 3.581 3.960 -0.004 0.000 0.234 140 G C 0.199 175.038 174.900 -0.102 0.000 1.367 140 G CA 0.580 45.607 45.100 -0.121 0.000 0.879 140 G HN 0.869 nan 8.290 nan 0.000 0.563 141 Y N -1.356 118.960 120.300 0.026 0.000 2.256 141 Y HA 0.137 4.686 4.550 -0.003 0.000 0.288 141 Y C 2.718 178.636 175.900 0.029 0.000 1.155 141 Y CA 1.731 59.849 58.100 0.028 0.000 1.203 141 Y CB -0.641 37.838 38.460 0.032 0.000 0.980 141 Y HN 0.381 nan 8.280 nan 0.000 0.530 142 L N 0.636 121.683 121.223 -0.293 0.000 2.056 142 L HA -0.051 4.287 4.340 -0.004 0.000 0.207 142 L C 2.806 179.646 176.870 -0.050 0.000 1.078 142 L CA 1.274 56.047 54.840 -0.112 0.000 0.749 142 L CB -1.092 40.838 42.059 -0.215 0.000 0.901 142 L HN 0.495 nan 8.230 nan 0.000 0.433 143 G N -0.315 108.436 108.800 -0.082 0.000 2.443 143 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.219 143 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.219 143 G C 1.682 176.584 174.900 0.003 0.000 1.131 143 G CA 0.200 45.279 45.100 -0.036 0.000 0.775 143 G HN 0.302 nan 8.290 nan 0.000 0.547 144 R N -0.231 120.284 120.500 0.024 0.000 2.310 144 R HA 0.223 4.561 4.340 -0.004 0.000 0.202 144 R C 1.609 177.951 176.300 0.069 0.000 0.933 144 R CA 0.417 56.547 56.100 0.049 0.000 1.054 144 R CB 0.221 30.558 30.300 0.063 0.000 0.985 144 R HN 0.329 nan 8.270 nan 0.000 0.489 145 G N 1.702 110.547 108.800 0.076 0.000 2.176 145 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.252 145 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.252 145 G C 0.388 175.357 174.900 0.116 0.000 1.024 145 G CA 0.421 45.578 45.100 0.095 0.000 0.755 145 G HN 0.451 nan 8.290 nan 0.000 0.507 146 E N -0.620 119.665 120.200 0.141 0.000 2.385 146 E HA 0.372 4.720 4.350 -0.004 0.000 0.194 146 E C 1.491 178.176 176.600 0.142 0.000 1.013 146 E CA 0.596 57.079 56.400 0.138 0.000 0.866 146 E CB 0.418 30.209 29.700 0.152 0.000 0.832 146 E HN 0.750 nan 8.360 nan 0.000 0.500 147 G N 0.240 109.157 108.800 0.195 0.000 2.649 147 G HA2 0.599 4.557 3.960 -0.004 0.000 0.290 147 G HA3 0.599 4.557 3.960 -0.004 0.000 0.290 147 G C -1.520 173.471 174.900 0.151 0.000 1.426 147 G CA -0.815 44.388 45.100 0.172 0.000 0.794 147 G HN -0.029 nan 8.290 nan 0.000 0.483 148 I N 0.388 121.023 120.570 0.109 0.000 2.498 148 I HA 0.403 4.571 4.170 -0.004 0.000 0.290 148 I C -0.336 175.802 176.117 0.035 0.000 1.032 148 I CA -0.638 60.697 61.300 0.059 0.000 1.073 148 I CB 2.400 40.411 38.000 0.018 0.000 1.251 148 I HN 0.592 nan 8.210 nan 0.000 0.426 149 E N 4.881 125.088 120.200 0.012 0.000 2.191 149 E HA 0.768 5.116 4.350 -0.004 0.000 0.274 149 E C -1.352 175.200 176.600 -0.079 0.000 0.948 149 E CA -0.677 55.688 56.400 -0.058 0.000 0.802 149 E CB 1.953 31.659 29.700 0.009 0.000 1.137 149 E HN 0.712 nan 8.360 nan 0.000 0.397 150 A N 3.839 126.570 122.820 -0.149 0.000 2.365 150 A HA 0.476 4.793 4.320 -0.004 0.000 0.318 150 A C -1.113 176.426 177.584 -0.075 0.000 1.091 150 A CA -0.658 51.326 52.037 -0.089 0.000 0.763 150 A CB 1.538 20.495 19.000 -0.071 0.000 1.248 150 A HN 0.686 nan 8.150 nan 0.000 0.442 151 Q N 0.071 119.871 119.800 -0.001 0.000 2.356 151 Q HA 0.703 5.041 4.340 -0.004 0.000 0.270 151 Q C -0.729 175.292 176.000 0.034 0.000 1.058 151 Q CA -0.685 55.150 55.803 0.053 0.000 0.802 151 Q CB 2.555 31.339 28.738 0.077 0.000 1.303 151 Q HN 1.015 nan 8.270 nan 0.000 0.444 152 A N 1.112 123.958 122.820 0.044 0.000 2.475 152 A HA 0.936 5.254 4.320 -0.004 0.000 0.301 152 A C -1.622 175.977 177.584 0.025 0.000 1.059 152 A CA -0.508 51.544 52.037 0.025 0.000 0.710 152 A CB 1.796 20.805 19.000 0.016 0.000 1.288 152 A HN 0.694 nan 8.150 nan 0.000 0.408 153 A N 0.277 123.104 122.820 0.012 0.000 2.414 153 A HA 0.940 5.258 4.320 -0.004 0.000 0.306 153 A C -0.335 177.248 177.584 -0.002 0.000 1.054 153 A CA 0.030 52.071 52.037 0.007 0.000 0.724 153 A CB 1.460 20.463 19.000 0.006 0.000 1.267 153 A HN 2.500 nan 8.150 nan 0.000 0.418 154 A N 1.118 123.934 122.820 -0.006 0.000 2.449 154 A HA 0.721 5.039 4.320 -0.004 0.000 0.302 154 A C -1.568 176.016 177.584 -0.001 0.000 1.048 154 A CA -0.430 51.601 52.037 -0.010 0.000 0.708 154 A CB 1.338 20.321 19.000 -0.029 0.000 1.274 154 A HN 1.583 nan 8.150 nan 0.000 0.410 155 L N 3.212 124.448 121.223 0.021 0.000 2.313 155 L HA 0.761 5.099 4.340 -0.004 0.000 0.283 155 L C -0.185 176.744 176.870 0.097 0.000 1.013 155 L CA -0.357 54.522 54.840 0.066 0.000 0.816 155 L CB 1.555 43.658 42.059 0.074 0.000 1.236 155 L HN 0.984 nan 8.230 nan 0.000 0.419 156 V N 3.379 123.355 119.914 0.103 0.000 3.158 156 V HA 0.899 5.017 4.120 -0.004 0.000 0.315 156 V C -1.220 174.976 176.094 0.171 0.000 1.148 156 V CA -0.788 61.577 62.300 0.109 0.000 1.042 156 V CB 1.943 33.768 31.823 0.005 0.000 1.101 156 V HN 0.636 nan 8.190 nan 0.000 0.448 157 V N 1.313 121.301 119.914 0.125 0.000 2.888 157 V HA 0.687 4.805 4.120 -0.004 0.000 0.309 157 V C -0.339 175.804 176.094 0.082 0.000 1.114 157 V CA -0.805 61.454 62.300 -0.069 0.000 0.940 157 V CB 2.062 33.542 31.823 -0.572 0.000 1.021 157 V HN 1.285 nan 8.190 nan 0.000 0.426 158 R N 4.211 124.728 120.500 0.027 0.000 2.442 158 R HA 0.553 4.891 4.340 -0.004 0.000 0.291 158 R C 0.351 176.538 176.300 -0.188 0.000 1.069 158 R CA 1.116 57.096 56.100 -0.201 0.000 1.022 158 R CB 0.600 30.750 30.300 -0.249 0.000 0.976 158 R HN 0.995 nan 8.270 nan 0.000 0.443 159 E N 0.000 120.084 120.200 -0.193 0.000 2.725 159 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 159 E CA 0.000 56.320 56.400 -0.133 0.000 0.976 159 E CB 0.000 29.636 29.700 -0.107 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440