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 3f0g_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXXXX XXXDSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 D N 2.103 122.405 120.400 -0.164 0.000 2.619 2 D HA 0.304 4.945 4.640 0.002 0.000 0.224 2 D C -0.915 175.361 176.300 -0.041 0.000 1.133 2 D CA 0.032 54.010 54.000 -0.036 0.000 1.017 2 D CB -0.613 40.175 40.800 -0.020 0.000 1.077 2 D HN -0.054 nan 8.370 nan 0.000 0.503 3 F N 2.048 122.054 119.950 0.095 0.000 2.418 3 F HA 0.376 4.905 4.527 0.003 0.000 0.341 3 F C 1.337 177.186 175.800 0.081 0.000 1.120 3 F CA -0.064 57.989 58.000 0.089 0.000 1.232 3 F CB 0.743 39.775 39.000 0.053 0.000 1.175 3 F HN -0.091 nan 8.300 nan 0.000 0.569 4 R N 3.384 124.025 120.500 0.235 0.000 2.673 4 R HA 0.578 4.919 4.340 0.002 0.000 0.281 4 R C -0.973 175.359 176.300 0.053 0.000 0.991 4 R CA -0.868 55.287 56.100 0.091 0.000 0.896 4 R CB 2.124 32.392 30.300 -0.052 0.000 1.201 4 R HN 0.778 nan 8.270 nan 0.000 0.457 5 I N -1.963 118.624 120.570 0.028 0.000 2.648 5 I HA 0.889 5.061 4.170 0.002 0.000 0.304 5 I C 0.045 176.156 176.117 -0.011 0.000 1.009 5 I CA -0.839 60.468 61.300 0.012 0.000 1.114 5 I CB 2.424 40.435 38.000 0.018 0.000 1.293 5 I HN 0.539 nan 8.210 nan 0.000 0.449 6 G N 3.690 112.484 108.800 -0.010 0.000 2.563 6 G HA2 0.643 4.604 3.960 0.002 0.000 0.302 6 G HA3 0.643 4.604 3.960 0.002 0.000 0.302 6 G C -1.671 173.236 174.900 0.013 0.000 1.301 6 G CA -0.656 44.441 45.100 -0.004 0.000 0.965 6 G HN 0.835 nan 8.290 nan 0.000 0.480 7 Q N -0.488 119.329 119.800 0.029 0.000 2.397 7 Q HA 0.776 5.117 4.340 0.002 0.000 0.275 7 Q C -0.381 175.661 176.000 0.070 0.000 1.090 7 Q CA -0.947 54.883 55.803 0.044 0.000 0.809 7 Q CB 2.184 30.947 28.738 0.042 0.000 1.362 7 Q HN 0.920 nan 8.270 nan 0.000 0.431 8 G N 0.759 109.611 108.800 0.087 0.000 2.571 8 G HA2 0.580 4.541 3.960 0.002 0.000 0.304 8 G HA3 0.580 4.541 3.960 0.002 0.000 0.304 8 G C -2.275 172.732 174.900 0.178 0.000 1.314 8 G CA -0.851 44.321 45.100 0.120 0.000 0.975 8 G HN 0.602 nan 8.290 nan 0.000 0.485 9 Y N 1.053 121.383 120.300 0.050 0.000 2.433 9 Y HA 0.624 5.175 4.550 0.001 0.000 0.337 9 Y C -1.729 174.203 175.900 0.054 0.000 1.026 9 Y CA -0.907 57.220 58.100 0.046 0.000 1.037 9 Y CB 2.685 41.167 38.460 0.036 0.000 1.245 9 Y HN 0.619 nan 8.280 nan 0.000 0.443 10 D N 3.592 123.608 120.400 -0.639 0.000 2.753 10 D HA 0.602 5.244 4.640 0.002 0.000 0.224 10 D C -2.033 173.869 176.300 -0.663 0.000 1.213 10 D CA -0.299 53.397 54.000 -0.507 0.000 0.833 10 D CB 2.663 43.405 40.800 -0.097 0.000 1.607 10 D HN 0.513 nan 8.370 nan 0.000 0.463 11 V N 3.546 123.160 119.914 -0.499 0.000 2.851 11 V HA 0.552 4.673 4.120 0.002 0.000 0.307 11 V C -1.743 174.122 176.094 -0.382 0.000 1.129 11 V CA -0.320 61.797 62.300 -0.304 0.000 0.932 11 V CB 1.991 33.728 31.823 -0.143 0.000 1.024 11 V HN 0.708 nan 8.190 nan 0.000 0.426 12 H N 3.726 122.788 119.070 -0.013 0.000 2.851 12 H HA 0.459 5.016 4.556 0.002 0.000 0.372 12 H C -0.894 174.445 175.328 0.019 0.000 1.158 12 H CA -0.590 55.460 56.048 0.004 0.000 1.159 12 H CB 2.352 32.114 29.762 0.001 0.000 1.757 12 H HN 0.670 nan 8.280 nan 0.000 0.546 13 Q N 1.371 121.262 119.800 0.151 0.000 2.340 13 Q HA 0.288 4.629 4.340 0.002 0.000 0.249 13 Q C -0.194 175.867 176.000 0.102 0.000 0.957 13 Q CA -0.411 55.452 55.803 0.099 0.000 0.882 13 Q CB 1.338 30.113 28.738 0.063 0.000 1.235 13 Q HN 0.300 nan 8.270 nan 0.000 0.439 14 L N 3.176 124.459 121.223 0.099 0.000 2.261 14 L HA 0.346 4.687 4.340 0.002 0.000 0.289 14 L C -0.468 176.449 176.870 0.078 0.000 1.059 14 L CA -0.686 54.216 54.840 0.104 0.000 0.816 14 L CB 0.777 42.925 42.059 0.149 0.000 1.191 14 L HN 0.382 nan 8.230 nan 0.000 0.431 15 V N 2.517 122.466 119.914 0.059 0.000 2.823 15 V HA 0.741 4.862 4.120 0.002 0.000 0.312 15 V C -2.636 173.468 176.094 0.016 0.000 1.072 15 V CA -2.296 60.023 62.300 0.033 0.000 0.937 15 V CB 1.828 33.666 31.823 0.026 0.000 1.013 15 V HN 0.429 nan 8.190 nan 0.000 0.430 16 P HA 0.421 nan 4.420 nan 0.000 0.281 16 P C 0.198 177.490 177.300 -0.013 0.000 1.249 16 P CA -0.081 63.007 63.100 -0.020 0.000 0.810 16 P CB 1.672 33.353 31.700 -0.032 0.000 1.008 17 G N 2.020 110.810 108.800 -0.016 0.000 4.644 17 G HA2 0.140 4.101 3.960 0.002 0.000 0.307 17 G HA3 0.140 4.101 3.960 0.002 0.000 0.307 17 G C 0.360 175.251 174.900 -0.016 0.000 1.331 17 G CA -0.359 44.727 45.100 -0.024 0.000 1.059 17 G HN 0.294 nan 8.290 nan 0.000 0.590 18 R N 0.896 121.391 120.500 -0.008 0.000 2.784 18 R HA 0.161 4.502 4.340 0.002 0.000 0.266 18 R C -2.173 174.126 176.300 -0.002 0.000 1.044 18 R CA -0.909 55.186 56.100 -0.007 0.000 1.151 18 R CB 0.426 30.722 30.300 -0.008 0.000 1.037 18 R HN 0.192 nan 8.270 nan 0.000 0.478 19 P HA 0.014 nan 4.420 nan 0.000 0.276 19 P C -0.798 176.495 177.300 -0.012 0.000 1.230 19 P CA -0.318 62.776 63.100 -0.010 0.000 0.776 19 P CB 0.616 32.301 31.700 -0.024 0.000 0.888 20 L N 5.193 126.419 121.223 0.004 0.000 2.283 20 L HA 0.338 4.679 4.340 0.002 0.000 0.287 20 L C -0.478 176.349 176.870 -0.072 0.000 1.073 20 L CA 0.012 54.842 54.840 -0.017 0.000 0.822 20 L CB -0.562 41.511 42.059 0.022 0.000 1.186 20 L HN 0.226 nan 8.230 nan 0.000 0.436 21 I N 6.871 127.386 120.570 -0.091 0.000 2.410 21 I HA 0.413 4.585 4.170 0.002 0.000 0.286 21 I C -0.695 175.346 176.117 -0.127 0.000 1.009 21 I CA -0.260 60.975 61.300 -0.109 0.000 1.111 21 I CB 1.332 39.272 38.000 -0.101 0.000 1.262 21 I HN 0.454 nan 8.210 nan 0.000 0.443 22 I N 5.147 125.643 120.570 -0.123 0.000 2.447 22 I HA 0.431 4.602 4.170 0.002 0.000 0.287 22 I C 0.878 176.940 176.117 -0.092 0.000 1.023 22 I CA -0.557 60.674 61.300 -0.115 0.000 1.083 22 I CB 1.935 39.870 38.000 -0.108 0.000 1.245 22 I HN 0.833 nan 8.210 nan 0.000 0.434 23 G N 4.103 112.850 108.800 -0.089 0.000 2.249 23 G HA2 -0.120 3.841 3.960 0.002 0.000 0.273 23 G HA3 -0.120 3.841 3.960 0.002 0.000 0.273 23 G C 0.996 175.861 174.900 -0.058 0.000 1.036 23 G CA 0.576 45.637 45.100 -0.065 0.000 0.824 23 G HN 1.597 nan 8.290 nan 0.000 0.504 24 G N -3.219 105.537 108.800 -0.073 0.000 2.205 24 G HA2 -0.052 3.909 3.960 0.002 0.000 0.261 24 G HA3 -0.052 3.909 3.960 0.002 0.000 0.261 24 G C 0.420 175.287 174.900 -0.055 0.000 0.980 24 G CA 0.571 45.635 45.100 -0.060 0.000 0.632 24 G HN 1.688 nan 8.290 nan 0.000 0.533 25 V N 1.861 121.737 119.914 -0.063 0.000 2.439 25 V HA 0.552 4.673 4.120 0.002 0.000 0.282 25 V C 0.676 176.707 176.094 -0.105 0.000 1.039 25 V CA -0.015 62.245 62.300 -0.066 0.000 0.913 25 V CB 1.606 33.400 31.823 -0.049 0.000 0.983 25 V HN 0.264 nan 8.190 nan 0.000 0.460 26 T N 6.814 121.314 114.554 -0.091 0.000 2.729 26 T HA 0.525 4.876 4.350 0.002 0.000 0.296 26 T C -0.074 174.533 174.700 -0.155 0.000 0.928 26 T CA 0.151 62.192 62.100 -0.098 0.000 1.045 26 T CB -0.056 68.778 68.868 -0.057 0.000 0.902 26 T HN 0.382 nan 8.240 nan 0.000 0.500 27 I N 5.736 126.187 120.570 -0.198 0.000 2.336 27 I HA 0.301 4.472 4.170 0.002 0.000 0.292 27 I C -2.147 173.916 176.117 -0.090 0.000 0.991 27 I CA -2.790 58.335 61.300 -0.292 0.000 1.227 27 I CB 1.401 39.161 38.000 -0.400 0.000 1.366 27 I HN 0.296 nan 8.210 nan 0.000 0.466 28 P HA 0.064 nan 4.420 nan 0.000 0.261 28 P C -1.364 176.033 177.300 0.161 0.000 1.203 28 P CA 0.471 63.603 63.100 0.054 0.000 0.767 28 P CB -0.008 31.729 31.700 0.062 0.000 0.785 29 Y N 1.842 122.123 120.300 -0.033 0.000 2.565 29 Y HA 0.059 4.610 4.550 0.002 0.000 0.330 29 Y C 1.223 177.111 175.900 -0.020 0.000 1.150 29 Y CA -0.864 57.222 58.100 -0.023 0.000 1.055 29 Y CB 1.448 39.889 38.460 -0.031 0.000 1.337 29 Y HN 0.336 nan 8.280 nan 0.000 0.457 30 E N 2.827 122.743 120.200 -0.472 0.000 2.110 30 E HA -0.083 4.268 4.350 0.002 0.000 0.193 30 E C -0.173 176.283 176.600 -0.239 0.000 0.988 30 E CA 1.173 57.372 56.400 -0.336 0.000 0.804 30 E CB 0.187 29.666 29.700 -0.367 0.000 0.745 30 E HN 0.565 nan 8.360 nan 0.000 0.458 31 R N 0.066 120.388 120.500 -0.297 0.000 2.674 31 R HA 0.641 4.982 4.340 0.002 0.000 0.266 31 R C 0.167 176.555 176.300 0.147 0.000 1.016 31 R CA -0.068 56.020 56.100 -0.020 0.000 1.062 31 R CB 1.782 32.102 30.300 0.032 0.000 1.142 31 R HN 0.163 nan 8.270 nan 0.000 0.517 32 G N 0.411 109.265 108.800 0.090 0.000 2.733 32 G HA2 0.501 4.462 3.960 0.002 0.000 0.288 32 G HA3 0.501 4.462 3.960 0.002 0.000 0.288 32 G C -1.219 173.704 174.900 0.039 0.000 1.373 32 G CA -0.906 44.233 45.100 0.064 0.000 0.895 32 G HN 0.282 nan 8.290 nan 0.000 0.479 33 L N 0.685 121.903 121.223 -0.007 0.000 2.290 33 L HA 0.342 4.684 4.340 0.002 0.000 0.284 33 L C -0.105 176.726 176.870 -0.065 0.000 1.078 33 L CA -0.654 54.166 54.840 -0.033 0.000 0.815 33 L CB 1.342 43.342 42.059 -0.099 0.000 1.162 33 L HN 0.342 nan 8.230 nan 0.000 0.435 34 L N 3.705 124.925 121.223 -0.004 0.000 2.319 34 L HA 0.764 5.105 4.340 0.002 0.000 0.280 34 L C 0.263 177.138 176.870 0.009 0.000 1.099 34 L CA 0.668 55.515 54.840 0.011 0.000 0.828 34 L CB 0.834 42.928 42.059 0.057 0.000 1.150 34 L HN 0.644 nan 8.230 nan 0.000 0.442 35 G N 1.341 110.124 108.800 -0.028 0.000 2.489 35 G HA2 0.413 4.374 3.960 0.002 0.000 0.305 35 G HA3 0.413 4.374 3.960 0.002 0.000 0.305 35 G C 0.036 174.951 174.900 0.026 0.000 1.311 35 G CA 0.188 45.295 45.100 0.012 0.000 0.813 35 G HN 0.889 nan 8.290 nan 0.000 0.480 36 H N -1.159 117.947 119.070 0.060 0.000 2.307 36 H HA 0.335 4.892 4.556 0.002 0.000 0.303 36 H C 2.492 177.832 175.328 0.020 0.000 1.073 36 H CA 2.947 59.020 56.048 0.042 0.000 1.338 36 H CB -0.629 29.163 29.762 0.051 0.000 1.389 36 H HN 0.974 nan 8.280 nan 0.000 0.503 37 S N 0.598 116.314 115.700 0.028 0.000 2.218 37 S HA 0.074 4.545 4.470 0.002 0.000 0.225 37 S C 1.155 175.743 174.600 -0.020 0.000 1.243 37 S CA 0.312 58.518 58.200 0.011 0.000 1.057 37 S CB 0.048 63.266 63.200 0.031 0.000 0.985 37 S HN 0.699 nan 8.310 nan 0.000 0.434 38 D N 0.170 120.549 120.400 -0.036 0.000 2.363 38 D HA 0.221 4.862 4.640 0.002 0.000 0.226 38 D C 0.991 177.188 176.300 -0.172 0.000 1.020 38 D CA 0.690 54.637 54.000 -0.087 0.000 0.892 38 D CB -0.775 39.975 40.800 -0.083 0.000 0.900 38 D HN 1.106 nan 8.370 nan 0.000 0.531 39 A N 0.603 123.304 122.820 -0.199 0.000 2.832 39 A HA -0.244 4.077 4.320 0.002 0.000 0.280 39 A C 0.343 177.571 177.584 -0.593 0.000 1.464 39 A CA 0.761 52.504 52.037 -0.491 0.000 0.804 39 A CB -2.373 16.259 19.000 -0.614 0.000 1.020 39 A HN 0.381 nan 8.150 nan 0.000 0.563 40 D N 0.172 120.192 120.400 -0.633 0.000 2.398 40 D HA 0.241 4.882 4.640 0.002 0.000 0.250 40 D C 1.280 177.235 176.300 -0.575 0.000 1.287 40 D CA 0.916 54.613 54.000 -0.505 0.000 0.992 40 D CB 0.701 41.285 40.800 -0.360 0.000 1.071 40 D HN 0.430 nan 8.370 nan 0.000 0.514 41 V N 5.265 125.027 119.914 -0.255 0.000 2.392 41 V HA -0.248 3.873 4.120 0.002 0.000 0.249 41 V C 2.160 178.216 176.094 -0.064 0.000 1.059 41 V CA 1.547 63.826 62.300 -0.035 0.000 1.051 41 V CB -0.264 31.599 31.823 0.067 0.000 0.658 41 V HN 0.548 nan 8.190 nan 0.000 0.455 42 L N -0.422 120.745 121.223 -0.093 0.000 2.027 42 L HA -0.061 4.280 4.340 0.002 0.000 0.206 42 L C 2.168 179.012 176.870 -0.044 0.000 1.074 42 L CA 2.047 56.851 54.840 -0.060 0.000 0.745 42 L CB -0.561 41.462 42.059 -0.061 0.000 0.898 42 L HN 0.279 nan 8.230 nan 0.000 0.433 43 L N -1.300 119.875 121.223 -0.080 0.000 2.141 43 L HA -0.210 4.131 4.340 0.002 0.000 0.209 43 L C 2.507 179.426 176.870 0.081 0.000 1.094 43 L CA 1.305 56.127 54.840 -0.031 0.000 0.763 43 L CB -0.856 41.167 42.059 -0.059 0.000 0.908 43 L HN 0.455 nan 8.230 nan 0.000 0.437 44 H N -0.434 118.642 119.070 0.010 0.000 2.353 44 H HA -0.121 4.436 4.556 0.001 0.000 0.300 44 H C 2.375 177.728 175.328 0.041 0.000 1.090 44 H CA 0.758 56.835 56.048 0.048 0.000 1.327 44 H CB 0.139 29.959 29.762 0.096 0.000 1.383 44 H HN 0.388 nan 8.280 nan 0.000 0.508 45 A N 1.090 123.993 122.820 0.137 0.000 1.902 45 A HA -0.141 4.180 4.320 0.002 0.000 0.217 45 A C 2.373 179.990 177.584 0.055 0.000 1.181 45 A CA 1.298 53.379 52.037 0.074 0.000 0.623 45 A CB -0.639 18.374 19.000 0.021 0.000 0.818 45 A HN 0.293 nan 8.150 nan 0.000 0.443 46 I N -0.529 120.059 120.570 0.029 0.000 2.226 46 I HA -0.219 3.952 4.170 0.002 0.000 0.245 46 I C 2.608 178.700 176.117 -0.042 0.000 1.100 46 I CA 1.697 62.993 61.300 -0.006 0.000 1.374 46 I CB -0.614 37.374 38.000 -0.020 0.000 1.057 46 I HN 0.250 nan 8.210 nan 0.000 0.413 47 T N 0.066 114.600 114.554 -0.035 0.000 2.684 47 T HA -0.216 4.135 4.350 0.002 0.000 0.267 47 T C 1.558 176.177 174.700 -0.136 0.000 1.036 47 T CA 1.765 63.780 62.100 -0.141 0.000 1.148 47 T CB -0.322 68.538 68.868 -0.013 0.000 0.863 47 T HN 0.290 nan 8.240 nan 0.000 0.436 48 D N 0.933 121.375 120.400 0.070 0.000 2.144 48 D HA 0.035 4.676 4.640 0.002 0.000 0.199 48 D C 2.302 178.665 176.300 0.105 0.000 0.984 48 D CA 1.071 55.172 54.000 0.168 0.000 0.834 48 D CB -0.430 40.476 40.800 0.177 0.000 0.955 48 D HN 0.395 nan 8.370 nan 0.000 0.465 49 A N 0.277 123.122 122.820 0.043 0.000 1.933 49 A HA -0.107 4.214 4.320 0.002 0.000 0.218 49 A C 2.340 179.910 177.584 -0.023 0.000 1.175 49 A CA 0.861 52.910 52.037 0.020 0.000 0.628 49 A CB -0.628 18.379 19.000 0.012 0.000 0.814 49 A HN 0.218 nan 8.150 nan 0.000 0.444 50 L N -2.094 119.074 121.223 -0.092 0.000 2.072 50 L HA -0.101 4.240 4.340 0.002 0.000 0.205 50 L C 2.412 179.211 176.870 -0.118 0.000 1.079 50 L CA 0.959 55.706 54.840 -0.157 0.000 0.752 50 L CB -0.516 41.388 42.059 -0.259 0.000 0.906 50 L HN 0.316 nan 8.230 nan 0.000 0.436 51 F N 0.462 120.379 119.950 -0.054 0.000 2.134 51 F HA -0.107 4.421 4.527 0.001 0.000 0.299 51 F C 2.486 178.257 175.800 -0.050 0.000 1.097 51 F CA 1.158 59.119 58.000 -0.064 0.000 1.264 51 F CB -1.493 37.479 39.000 -0.046 0.000 1.001 51 F HN 0.015 nan 8.300 nan 0.000 0.479 52 G N -0.618 108.275 108.800 0.156 0.000 2.418 52 G HA2 -0.183 3.778 3.960 0.002 0.000 0.217 52 G HA3 -0.183 3.778 3.960 0.002 0.000 0.217 52 G C 1.908 176.802 174.900 -0.010 0.000 1.158 52 G CA 0.929 46.071 45.100 0.070 0.000 0.771 52 G HN 0.464 nan 8.290 nan 0.000 0.545 53 A N 0.868 123.652 122.820 -0.060 0.000 1.930 53 A HA 0.379 4.700 4.320 0.002 0.000 0.217 53 A C 2.591 179.961 177.584 -0.356 0.000 1.175 53 A CA 2.007 53.950 52.037 -0.156 0.000 0.627 53 A CB -0.460 18.453 19.000 -0.146 0.000 0.815 53 A HN 0.802 nan 8.150 nan 0.000 0.443 54 A N -1.661 120.943 122.820 -0.360 0.000 2.251 54 A HA 0.511 4.832 4.320 0.002 0.000 0.209 54 A C 1.353 178.841 177.584 -0.159 0.000 1.187 54 A CA 1.052 52.750 52.037 -0.565 0.000 0.823 54 A CB -0.900 17.942 19.000 -0.263 0.000 0.846 54 A HN 1.998 nan 8.150 nan 0.000 0.486 55 A N -1.096 121.687 122.820 -0.063 0.000 2.687 55 A HA -0.149 4.172 4.320 0.002 0.000 0.299 55 A C 0.595 178.220 177.584 0.067 0.000 1.497 55 A CA 1.158 53.208 52.037 0.022 0.000 0.751 55 A CB -2.297 16.721 19.000 0.029 0.000 1.048 55 A HN 0.691 nan 8.150 nan 0.000 0.464 56 L N -1.092 120.196 121.223 0.109 0.000 2.769 56 L HA 0.487 4.828 4.340 0.002 0.000 0.240 56 L C 1.664 178.585 176.870 0.085 0.000 1.163 56 L CA 0.409 55.329 54.840 0.134 0.000 0.962 56 L CB -0.284 41.906 42.059 0.218 0.000 1.258 56 L HN 1.495 nan 8.230 nan 0.000 0.513 57 G N 1.652 110.479 108.800 0.045 0.000 2.554 57 G HA2 -0.271 3.690 3.960 0.002 0.000 0.253 57 G HA3 -0.271 3.690 3.960 0.002 0.000 0.253 57 G C -0.792 174.137 174.900 0.048 0.000 1.172 57 G CA 0.137 45.235 45.100 -0.003 0.000 0.950 57 G HN 0.467 nan 8.290 nan 0.000 0.557 58 D N -1.457 118.941 120.400 -0.003 0.000 2.652 58 D HA 0.627 5.268 4.640 0.002 0.000 0.285 58 D C 1.314 177.669 176.300 0.092 0.000 1.173 58 D CA -0.140 53.932 54.000 0.119 0.000 0.981 58 D CB 0.637 41.502 40.800 0.109 0.000 1.440 58 D HN 0.908 nan 8.370 nan 0.000 0.485 59 I N 0.191 120.944 120.570 0.305 0.000 2.151 59 I HA -0.134 4.037 4.170 0.002 0.000 0.243 59 I C 1.991 178.244 176.117 0.226 0.000 1.080 59 I CA 2.250 63.787 61.300 0.395 0.000 1.339 59 I CB -0.389 37.832 38.000 0.367 0.000 1.039 59 I HN 0.608 nan 8.210 nan 0.000 0.409 60 G N 0.180 109.052 108.800 0.121 0.000 2.448 60 G HA2 -0.276 3.685 3.960 0.002 0.000 0.219 60 G HA3 -0.276 3.685 3.960 0.002 0.000 0.219 60 G C 1.807 176.686 174.900 -0.035 0.000 1.127 60 G CA 0.493 45.630 45.100 0.061 0.000 0.766 60 G HN 0.371 nan 8.290 nan 0.000 0.552 61 R N -0.551 119.877 120.500 -0.119 0.000 2.193 61 R HA 0.006 4.347 4.340 0.002 0.000 0.213 61 R C 1.698 177.701 176.300 -0.495 0.000 1.055 61 R CA 0.711 56.643 56.100 -0.281 0.000 0.995 61 R CB -0.166 29.935 30.300 -0.331 0.000 0.893 61 R HN 0.455 nan 8.270 nan 0.000 0.459 62 H N -1.765 116.998 119.070 -0.511 0.000 2.604 62 H HA 0.128 4.685 4.556 0.002 0.000 0.273 62 H C -0.104 174.714 175.328 -0.850 0.000 0.971 62 H CA 0.433 55.987 56.048 -0.823 0.000 1.249 62 H CB 0.522 29.503 29.762 -1.301 0.000 1.449 62 H HN -0.031 nan 8.280 nan 0.000 0.512 75 S N -0.906 114.773 115.700 -0.035 0.000 2.419 75 S HA -0.100 4.371 4.470 0.002 0.000 0.233 75 S C 1.616 176.196 174.600 -0.034 0.000 1.016 75 S CA 1.058 59.255 58.200 -0.006 0.000 0.974 75 S CB -0.321 62.857 63.200 -0.037 0.000 0.786 75 S HN 0.371 nan 8.310 nan 0.000 0.492 76 R N 1.200 121.673 120.500 -0.045 0.000 2.092 76 R HA 0.014 4.355 4.340 0.002 0.000 0.231 76 R C 2.613 178.890 176.300 -0.037 0.000 1.119 76 R CA 1.216 57.293 56.100 -0.038 0.000 0.970 76 R CB -0.508 29.771 30.300 -0.035 0.000 0.864 76 R HN 0.410 nan 8.270 nan 0.000 0.440 77 A N 1.523 124.315 122.820 -0.047 0.000 1.902 77 A HA -0.129 4.192 4.320 0.002 0.000 0.217 77 A C 2.217 179.761 177.584 -0.065 0.000 1.181 77 A CA 1.174 53.184 52.037 -0.045 0.000 0.623 77 A CB -0.549 18.421 19.000 -0.049 0.000 0.818 77 A HN 0.162 nan 8.150 nan 0.000 0.443 78 L N -1.189 119.948 121.223 -0.142 0.000 2.046 78 L HA -0.158 4.183 4.340 0.002 0.000 0.208 78 L C 2.551 179.393 176.870 -0.047 0.000 1.077 78 L CA 1.088 55.776 54.840 -0.254 0.000 0.747 78 L CB -0.607 41.173 42.059 -0.465 0.000 0.896 78 L HN 0.432 nan 8.230 nan 0.000 0.432 79 L N 0.000 121.201 121.223 -0.037 0.000 2.046 79 L HA -0.162 4.179 4.340 0.002 0.000 0.208 79 L C 2.753 179.607 176.870 -0.027 0.000 1.077 79 L CA 1.645 56.464 54.840 -0.035 0.000 0.747 79 L CB -0.466 41.572 42.059 -0.035 0.000 0.896 79 L HN 0.075 nan 8.230 nan 0.000 0.432 80 R N -0.703 119.792 120.500 -0.008 0.000 2.081 80 R HA -0.192 4.149 4.340 0.002 0.000 0.235 80 R C 2.183 178.508 176.300 0.041 0.000 1.131 80 R CA 1.356 57.461 56.100 0.008 0.000 0.960 80 R CB -0.322 29.983 30.300 0.008 0.000 0.856 80 R HN 0.356 nan 8.270 nan 0.000 0.436 81 E N 0.778 121.028 120.200 0.085 0.000 2.077 81 E HA -0.183 4.168 4.350 0.002 0.000 0.193 81 E C 1.909 178.626 176.600 0.195 0.000 0.989 81 E CA 1.259 57.766 56.400 0.179 0.000 0.800 81 E CB -0.529 29.354 29.700 0.305 0.000 0.746 81 E HN 0.299 nan 8.360 nan 0.000 0.452 82 C N 0.287 119.671 119.300 0.140 0.000 2.393 82 C HA -0.106 4.355 4.460 0.002 0.000 0.276 82 C C 2.793 177.706 174.990 -0.128 0.000 1.215 82 C CA 1.857 60.795 59.018 -0.133 0.000 1.743 82 C CB -1.458 26.013 27.740 -0.448 0.000 2.044 82 C HN 0.565 nan 8.230 nan 0.000 0.464 83 A N -0.554 122.222 122.820 -0.073 0.000 1.908 83 A HA -0.173 4.148 4.320 0.002 0.000 0.218 83 A C 2.453 180.049 177.584 0.020 0.000 1.181 83 A CA 2.432 54.448 52.037 -0.035 0.000 0.627 83 A CB -1.337 17.652 19.000 -0.019 0.000 0.818 83 A HN 0.707 nan 8.150 nan 0.000 0.445 84 S N -0.618 115.110 115.700 0.047 0.000 2.359 84 S HA -0.196 4.275 4.470 0.002 0.000 0.224 84 S C 2.208 176.862 174.600 0.090 0.000 1.035 84 S CA 1.489 59.730 58.200 0.068 0.000 1.018 84 S CB -0.338 62.911 63.200 0.081 0.000 0.876 84 S HN 0.648 nan 8.310 nan 0.000 0.448 85 R N 0.234 120.806 120.500 0.120 0.000 2.092 85 R HA -0.007 4.334 4.340 0.002 0.000 0.231 85 R C 2.276 178.677 176.300 0.167 0.000 1.119 85 R CA 1.369 57.563 56.100 0.157 0.000 0.970 85 R CB -0.820 29.610 30.300 0.216 0.000 0.864 85 R HN 0.347 nan 8.270 nan 0.000 0.440 86 V N 1.556 121.550 119.914 0.134 0.000 2.287 86 V HA -0.274 3.847 4.120 0.002 0.000 0.248 86 V C 2.579 178.793 176.094 0.200 0.000 1.053 86 V CA 2.109 64.500 62.300 0.152 0.000 1.027 86 V CB -0.786 31.064 31.823 0.045 0.000 0.646 86 V HN 0.395 nan 8.190 nan 0.000 0.447 87 A N -0.690 122.203 122.820 0.123 0.000 1.933 87 A HA -0.290 4.031 4.320 0.002 0.000 0.218 87 A C 2.171 179.800 177.584 0.075 0.000 1.175 87 A CA 2.042 54.134 52.037 0.092 0.000 0.628 87 A CB -0.566 18.468 19.000 0.056 0.000 0.814 87 A HN 0.548 nan 8.150 nan 0.000 0.444 88 Q N -0.071 119.780 119.800 0.085 0.000 2.135 88 Q HA -0.079 4.262 4.340 0.002 0.000 0.204 88 Q C 1.864 177.906 176.000 0.069 0.000 0.981 88 Q CA 1.981 57.825 55.803 0.069 0.000 0.856 88 Q CB -0.535 28.251 28.738 0.081 0.000 0.902 88 Q HN 0.587 nan 8.270 nan 0.000 0.425 89 A N -1.204 121.696 122.820 0.134 0.000 2.168 89 A HA 0.313 4.634 4.320 0.002 0.000 0.215 89 A C 1.502 179.049 177.584 -0.061 0.000 1.152 89 A CA 0.963 53.093 52.037 0.156 0.000 0.716 89 A CB -0.533 18.706 19.000 0.398 0.000 0.794 89 A HN 0.699 nan 8.150 nan 0.000 0.465 90 G N -2.644 106.097 108.800 -0.098 0.000 2.148 90 G HA2 -0.182 3.779 3.960 0.002 0.000 0.203 90 G HA3 -0.182 3.779 3.960 0.002 0.000 0.203 90 G C -0.148 174.509 174.900 -0.405 0.000 0.993 90 G CA -0.052 44.879 45.100 -0.281 0.000 0.661 90 G HN 0.301 nan 8.290 nan 0.000 0.518 91 F N 1.058 121.003 119.950 -0.008 0.000 2.458 91 F HA 0.781 5.308 4.527 0.000 0.000 0.330 91 F C 0.608 176.397 175.800 -0.019 0.000 1.082 91 F CA -0.320 57.669 58.000 -0.018 0.000 0.995 91 F CB 2.045 41.043 39.000 -0.003 0.000 1.170 91 F HN 0.297 nan 8.300 nan 0.000 0.478 92 A N 3.398 126.315 122.820 0.161 0.000 2.337 92 A HA 0.759 5.080 4.320 0.002 0.000 0.329 92 A C -0.606 177.037 177.584 0.098 0.000 1.146 92 A CA -0.696 51.396 52.037 0.092 0.000 0.800 92 A CB 0.442 19.464 19.000 0.038 0.000 1.220 92 A HN 0.718 nan 8.150 nan 0.000 0.472 93 I N 2.813 123.423 120.570 0.068 0.000 2.416 93 I HA 0.213 4.384 4.170 0.002 0.000 0.288 93 I C 1.166 177.319 176.117 0.061 0.000 1.051 93 I CA -0.556 60.776 61.300 0.053 0.000 1.375 93 I CB 0.849 38.862 38.000 0.022 0.000 1.407 93 I HN 0.733 nan 8.210 nan 0.000 0.516 94 R N 4.214 124.763 120.500 0.082 0.000 2.074 94 R HA 0.194 4.535 4.340 0.002 0.000 0.218 94 R C 0.250 176.588 176.300 0.063 0.000 1.137 94 R CA 0.717 56.876 56.100 0.098 0.000 0.998 94 R CB -0.267 30.139 30.300 0.176 0.000 0.895 94 R HN 0.856 nan 8.270 nan 0.000 0.442 95 N N -0.976 117.753 118.700 0.050 0.000 2.823 95 N HA 0.128 4.869 4.740 0.002 0.000 0.251 95 N C -1.520 173.999 175.510 0.015 0.000 1.392 95 N CA -0.500 52.566 53.050 0.027 0.000 0.864 95 N CB 1.989 40.490 38.487 0.023 0.000 1.481 95 N HN -0.225 nan 8.380 nan 0.000 0.508 96 V N 0.613 120.531 119.914 0.006 0.000 2.588 96 V HA 0.418 4.539 4.120 0.002 0.000 0.304 96 V C -0.960 175.134 176.094 0.000 0.000 1.042 96 V CA -0.467 61.832 62.300 -0.000 0.000 0.877 96 V CB 1.540 33.358 31.823 -0.008 0.000 0.996 96 V HN 0.876 nan 8.190 nan 0.000 0.425 97 D N 2.520 122.921 120.400 0.001 0.000 2.419 97 D HA 0.858 5.499 4.640 0.002 0.000 0.234 97 D C -0.643 175.659 176.300 0.003 0.000 1.014 97 D CA -0.012 53.989 54.000 0.001 0.000 0.919 97 D CB 2.457 43.258 40.800 0.002 0.000 1.366 97 D HN 0.754 nan 8.370 nan 0.000 0.490 98 S N -0.028 115.673 115.700 0.002 0.000 2.587 98 S HA 0.735 5.206 4.470 0.002 0.000 0.269 98 S C -1.358 173.243 174.600 0.001 0.000 1.154 98 S CA -0.868 57.334 58.200 0.003 0.000 0.824 98 S CB 1.610 64.809 63.200 -0.002 0.000 1.118 98 S HN 0.317 nan 8.310 nan 0.000 0.462 99 T N 1.525 116.081 114.554 0.003 0.000 2.921 99 T HA 0.555 4.906 4.350 0.002 0.000 0.297 99 T C -0.758 173.937 174.700 -0.008 0.000 1.013 99 T CA -0.464 61.636 62.100 -0.001 0.000 0.990 99 T CB 0.805 69.677 68.868 0.006 0.000 1.023 99 T HN 0.645 nan 8.240 nan 0.000 0.447 100 I N 3.351 123.912 120.570 -0.016 0.000 2.336 100 I HA 0.463 4.634 4.170 0.002 0.000 0.292 100 I C -0.348 175.754 176.117 -0.025 0.000 0.991 100 I CA -0.782 60.502 61.300 -0.026 0.000 1.227 100 I CB 1.191 39.170 38.000 -0.034 0.000 1.366 100 I HN 0.486 nan 8.210 nan 0.000 0.466 101 I N 6.366 126.921 120.570 -0.025 0.000 2.330 101 I HA 0.634 4.805 4.170 0.002 0.000 0.286 101 I C -0.023 176.074 176.117 -0.034 0.000 1.025 101 I CA -0.173 61.111 61.300 -0.027 0.000 1.197 101 I CB 1.145 39.132 38.000 -0.022 0.000 1.358 101 I HN 0.649 nan 8.210 nan 0.000 0.467 102 A N 4.599 127.394 122.820 -0.042 0.000 2.465 102 A HA 0.437 4.758 4.320 0.002 0.000 0.292 102 A C 0.100 177.654 177.584 -0.050 0.000 1.041 102 A CA -0.501 51.505 52.037 -0.051 0.000 0.718 102 A CB 1.894 20.845 19.000 -0.082 0.000 1.266 102 A HN 0.606 nan 8.150 nan 0.000 0.403 103 Q N 1.326 121.105 119.800 -0.036 0.000 2.079 103 Q HA 0.266 4.607 4.340 0.002 0.000 0.200 103 Q C 0.603 176.586 176.000 -0.027 0.000 0.974 103 Q CA 2.267 58.057 55.803 -0.022 0.000 0.840 103 Q CB 0.076 28.813 28.738 -0.002 0.000 0.898 103 Q HN 1.296 nan 8.270 nan 0.000 0.430 104 A N -0.116 122.672 122.820 -0.052 0.000 2.515 104 A HA 0.688 5.009 4.320 0.002 0.000 0.298 104 A C -2.671 174.675 177.584 -0.397 0.000 1.059 104 A CA -1.421 50.553 52.037 -0.104 0.000 0.698 104 A CB 1.325 20.362 19.000 0.061 0.000 1.289 104 A HN 0.147 nan 8.150 nan 0.000 0.404 105 P HA 0.364 nan 4.420 nan 0.000 0.310 105 P C -0.887 176.344 177.300 -0.117 0.000 1.309 105 P CA -0.596 62.353 63.100 -0.252 0.000 0.769 105 P CB 0.589 32.130 31.700 -0.265 0.000 1.327 106 K N 0.548 120.932 120.400 -0.027 0.000 2.447 106 K HA 0.096 4.418 4.320 0.002 0.000 0.281 106 K C 0.914 177.543 176.600 0.048 0.000 1.031 106 K CA 0.341 56.632 56.287 0.005 0.000 1.019 106 K CB -0.079 32.433 32.500 0.020 0.000 0.918 106 K HN 0.416 nan 8.250 nan 0.000 0.476 107 L N 2.054 123.298 121.223 0.034 0.000 2.575 107 L HA 0.066 4.407 4.340 0.002 0.000 0.228 107 L C 2.097 179.007 176.870 0.067 0.000 1.075 107 L CA 0.266 55.153 54.840 0.079 0.000 0.867 107 L CB -0.094 41.971 42.059 0.011 0.000 1.097 107 L HN 0.677 nan 8.230 nan 0.000 0.485 108 A N 1.641 124.466 122.820 0.008 0.000 1.903 108 A HA -0.164 4.157 4.320 0.002 0.000 0.219 108 A C -0.251 177.291 177.584 -0.071 0.000 1.191 108 A CA 2.007 54.029 52.037 -0.025 0.000 0.638 108 A CB -1.868 17.113 19.000 -0.031 0.000 0.823 108 A HN 0.275 nan 8.150 nan 0.000 0.451 109 P HA -0.029 nan 4.420 nan 0.000 0.234 109 P C 0.135 177.188 177.300 -0.411 0.000 1.167 109 P CA 1.188 64.107 63.100 -0.301 0.000 0.763 109 P CB -0.134 31.317 31.700 -0.414 0.000 0.835 110 H N -2.510 116.546 119.070 -0.024 0.000 2.827 110 H HA 0.182 4.739 4.556 0.002 0.000 0.269 110 H C 1.714 177.026 175.328 -0.027 0.000 1.031 110 H CA -0.360 55.672 56.048 -0.026 0.000 1.202 110 H CB 0.084 29.827 29.762 -0.032 0.000 1.511 110 H HN -0.066 nan 8.280 nan 0.000 0.517 111 I N 1.316 121.917 120.570 0.051 0.000 2.163 111 I HA -0.260 3.911 4.170 0.002 0.000 0.243 111 I C 1.483 177.608 176.117 0.013 0.000 1.085 111 I CA 1.466 62.780 61.300 0.024 0.000 1.347 111 I CB -0.554 37.448 38.000 0.003 0.000 1.044 111 I HN 0.340 nan 8.210 nan 0.000 0.408 112 D N 0.817 121.219 120.400 0.003 0.000 2.144 112 D HA -0.098 4.543 4.640 0.002 0.000 0.199 112 D C 2.246 178.550 176.300 0.006 0.000 0.984 112 D CA 1.489 55.489 54.000 -0.001 0.000 0.834 112 D CB 0.010 40.805 40.800 -0.009 0.000 0.955 112 D HN 0.326 nan 8.370 nan 0.000 0.465 113 A N 0.651 123.482 122.820 0.018 0.000 1.930 113 A HA -0.127 4.194 4.320 0.002 0.000 0.217 113 A C 2.276 179.868 177.584 0.013 0.000 1.175 113 A CA 1.061 53.111 52.037 0.021 0.000 0.627 113 A CB -0.470 18.556 19.000 0.043 0.000 0.815 113 A HN 0.129 nan 8.150 nan 0.000 0.443 114 M N -0.956 118.654 119.600 0.016 0.000 2.080 114 M HA -0.197 4.284 4.480 0.002 0.000 0.260 114 M C 2.399 178.695 176.300 -0.006 0.000 1.068 114 M CA 1.778 57.078 55.300 -0.001 0.000 1.109 114 M CB -0.431 32.168 32.600 -0.001 0.000 1.342 114 M HN 0.345 nan 8.290 nan 0.000 0.405 115 R N 0.198 120.697 120.500 -0.002 0.000 2.091 115 R HA -0.122 4.219 4.340 0.002 0.000 0.238 115 R C 2.378 178.675 176.300 -0.005 0.000 1.136 115 R CA 1.564 57.661 56.100 -0.004 0.000 0.959 115 R CB -0.603 29.695 30.300 -0.003 0.000 0.856 115 R HN 0.414 nan 8.270 nan 0.000 0.437 116 A N 1.605 124.423 122.820 -0.003 0.000 1.902 116 A HA -0.187 4.135 4.320 0.002 0.000 0.217 116 A C 1.741 179.322 177.584 -0.005 0.000 1.181 116 A CA 1.514 53.549 52.037 -0.003 0.000 0.623 116 A CB -0.451 18.549 19.000 -0.001 0.000 0.818 116 A HN 0.255 nan 8.150 nan 0.000 0.443 117 N N 0.290 118.985 118.700 -0.008 0.000 2.069 117 N HA -0.134 4.607 4.740 0.002 0.000 0.191 117 N C 1.619 177.120 175.510 -0.015 0.000 1.031 117 N CA 1.752 54.794 53.050 -0.012 0.000 0.852 117 N CB -0.526 37.951 38.487 -0.017 0.000 1.018 117 N HN 0.576 nan 8.380 nan 0.000 0.423 118 I N 1.035 121.596 120.570 -0.016 0.000 2.202 118 I HA -0.214 3.957 4.170 0.002 0.000 0.242 118 I C 2.335 178.444 176.117 -0.014 0.000 1.091 118 I CA 1.062 62.351 61.300 -0.018 0.000 1.368 118 I CB -0.331 37.658 38.000 -0.018 0.000 1.058 118 I HN 0.058 nan 8.210 nan 0.000 0.410 119 A N 0.770 123.585 122.820 -0.009 0.000 1.883 119 A HA -0.207 4.114 4.320 0.002 0.000 0.217 119 A C 2.541 180.122 177.584 -0.005 0.000 1.186 119 A CA 2.073 54.107 52.037 -0.005 0.000 0.624 119 A CB -0.972 18.026 19.000 -0.003 0.000 0.822 119 A HN 0.435 nan 8.150 nan 0.000 0.444 120 A N -0.025 122.792 122.820 -0.005 0.000 1.858 120 A HA -0.192 4.129 4.320 0.002 0.000 0.216 120 A C 1.792 179.373 177.584 -0.005 0.000 1.190 120 A CA 1.937 53.972 52.037 -0.004 0.000 0.617 120 A CB -0.696 18.301 19.000 -0.005 0.000 0.827 120 A HN 0.446 nan 8.150 nan 0.000 0.443 121 D N -0.131 120.264 120.400 -0.009 0.000 2.178 121 D HA -0.088 4.553 4.640 0.002 0.000 0.201 121 D C 1.587 177.880 176.300 -0.011 0.000 0.980 121 D CA 1.002 54.995 54.000 -0.011 0.000 0.842 121 D CB -0.198 40.591 40.800 -0.018 0.000 0.948 121 D HN 0.455 nan 8.370 nan 0.000 0.472 122 L N -0.133 121.082 121.223 -0.012 0.000 2.607 122 L HA 0.064 4.405 4.340 0.002 0.000 0.228 122 L C 0.032 176.901 176.870 -0.002 0.000 1.123 122 L CA -0.148 54.685 54.840 -0.012 0.000 0.890 122 L CB 0.082 42.130 42.059 -0.018 0.000 1.103 122 L HN -0.103 nan 8.230 nan 0.000 0.468 123 D N 1.381 121.781 120.400 -0.000 0.000 2.697 123 D HA -0.198 4.443 4.640 0.002 0.000 0.238 123 D C -0.694 175.610 176.300 0.006 0.000 1.152 123 D CA 0.771 54.773 54.000 0.004 0.000 0.666 123 D CB -0.896 39.908 40.800 0.007 0.000 1.037 123 D HN 0.155 nan 8.370 nan 0.000 0.423 124 L N 0.230 121.456 121.223 0.005 0.000 2.354 124 L HA 0.651 4.992 4.340 0.002 0.000 0.264 124 L C -1.786 175.088 176.870 0.006 0.000 1.008 124 L CA -1.956 52.889 54.840 0.007 0.000 0.819 124 L CB 2.056 44.119 42.059 0.007 0.000 1.339 124 L HN -0.089 nan 8.230 nan 0.000 0.420 125 P HA 0.116 nan 4.420 nan 0.000 0.272 125 P C 0.786 178.089 177.300 0.005 0.000 1.223 125 P CA -0.333 62.771 63.100 0.007 0.000 0.784 125 P CB 1.044 32.749 31.700 0.009 0.000 0.923 126 L N 1.020 122.244 121.223 0.003 0.000 2.129 126 L HA -0.214 4.127 4.340 0.002 0.000 0.212 126 L C 1.861 178.732 176.870 0.002 0.000 1.087 126 L CA 1.918 56.759 54.840 0.001 0.000 0.757 126 L CB -0.807 41.252 42.059 -0.000 0.000 0.896 126 L HN 0.475 nan 8.230 nan 0.000 0.434 127 D N -0.565 119.837 120.400 0.004 0.000 2.363 127 D HA -0.157 4.484 4.640 0.002 0.000 0.226 127 D C 1.618 177.922 176.300 0.006 0.000 1.020 127 D CA 0.662 54.665 54.000 0.004 0.000 0.892 127 D CB -0.128 40.675 40.800 0.005 0.000 0.900 127 D HN 0.270 nan 8.370 nan 0.000 0.531 128 R N -0.243 120.262 120.500 0.008 0.000 2.468 128 R HA 0.317 4.658 4.340 0.002 0.000 0.280 128 R C -0.589 175.715 176.300 0.007 0.000 0.963 128 R CA -0.153 55.954 56.100 0.011 0.000 1.083 128 R CB 1.413 31.723 30.300 0.017 0.000 1.200 128 R HN 0.011 nan 8.270 nan 0.000 0.541 129 V N 0.956 120.871 119.914 0.003 0.000 2.577 129 V HA 0.295 4.416 4.120 0.002 0.000 0.303 129 V C -1.025 175.068 176.094 -0.002 0.000 1.042 129 V CA -1.039 61.260 62.300 -0.001 0.000 0.872 129 V CB 2.015 33.836 31.823 -0.003 0.000 0.998 129 V HN 0.129 nan 8.190 nan 0.000 0.423 130 N N 2.775 121.474 118.700 -0.003 0.000 2.249 130 N HA 0.758 5.499 4.740 0.002 0.000 0.296 130 N C -1.615 173.892 175.510 -0.005 0.000 1.051 130 N CA -0.328 52.720 53.050 -0.003 0.000 0.815 130 N CB 2.295 40.780 38.487 -0.003 0.000 1.487 130 N HN 0.384 nan 8.380 nan 0.000 0.475 131 V N 2.871 122.782 119.914 -0.005 0.000 2.531 131 V HA 0.505 4.626 4.120 0.002 0.000 0.301 131 V C -0.497 175.593 176.094 -0.006 0.000 1.034 131 V CA -0.738 61.559 62.300 -0.006 0.000 0.865 131 V CB 1.637 33.455 31.823 -0.008 0.000 0.995 131 V HN 0.608 nan 8.190 nan 0.000 0.424 132 K N 2.735 123.131 120.400 -0.007 0.000 2.281 132 K HA 0.932 5.253 4.320 0.002 0.000 0.242 132 K C -0.621 175.974 176.600 -0.009 0.000 0.971 132 K CA -0.715 55.568 56.287 -0.007 0.000 0.834 132 K CB 2.656 35.153 32.500 -0.005 0.000 1.181 132 K HN 0.766 nan 8.250 nan 0.000 0.435 133 A N 1.853 124.666 122.820 -0.011 0.000 2.386 133 A HA 0.677 4.998 4.320 0.002 0.000 0.311 133 A C -1.135 176.440 177.584 -0.015 0.000 1.068 133 A CA -0.755 51.273 52.037 -0.015 0.000 0.743 133 A CB 1.153 20.144 19.000 -0.015 0.000 1.258 133 A HN 0.473 nan 8.150 nan 0.000 0.429 134 K N 0.781 121.170 120.400 -0.019 0.000 2.508 134 K HA 0.597 4.918 4.320 0.002 0.000 0.260 134 K C -0.247 176.338 176.600 -0.025 0.000 0.949 134 K CA -0.348 55.928 56.287 -0.019 0.000 0.834 134 K CB 2.064 34.555 32.500 -0.015 0.000 1.365 134 K HN 0.956 nan 8.250 nan 0.000 0.437 135 T N -1.836 112.704 114.554 -0.024 0.000 2.862 135 T HA 0.291 4.642 4.350 0.002 0.000 0.276 135 T C 0.574 175.254 174.700 -0.033 0.000 0.974 135 T CA -0.381 61.703 62.100 -0.028 0.000 0.966 135 T CB 0.914 69.769 68.868 -0.021 0.000 1.072 135 T HN 0.423 nan 8.240 nan 0.000 0.538 136 N N 0.024 118.699 118.700 -0.042 0.000 2.238 136 N HA 0.118 4.859 4.740 0.002 0.000 0.222 136 N C -0.374 175.109 175.510 -0.044 0.000 1.133 136 N CA -0.158 52.859 53.050 -0.055 0.000 0.854 136 N CB -0.262 38.168 38.487 -0.094 0.000 1.041 136 N HN 0.657 nan 8.380 nan 0.000 0.510 137 E N 0.889 121.071 120.200 -0.030 0.000 2.328 137 E HA -0.289 4.062 4.350 0.002 0.000 0.233 137 E C -0.584 176.004 176.600 -0.021 0.000 1.219 137 E CA 0.562 56.950 56.400 -0.021 0.000 0.717 137 E CB -1.286 28.403 29.700 -0.019 0.000 1.210 137 E HN 0.516 nan 8.360 nan 0.000 0.381 138 K N -1.617 118.770 120.400 -0.022 0.000 3.160 138 K HA -0.217 4.104 4.320 0.002 0.000 0.280 138 K C 0.100 176.686 176.600 -0.022 0.000 1.154 138 K CA 0.949 57.227 56.287 -0.016 0.000 0.822 138 K CB -1.163 31.334 32.500 -0.005 0.000 1.239 138 K HN 0.285 nan 8.250 nan 0.000 0.489 139 L N 0.610 121.808 121.223 -0.042 0.000 2.307 139 L HA 0.504 4.845 4.340 0.002 0.000 0.284 139 L C 1.273 178.090 176.870 -0.088 0.000 1.023 139 L CA 0.366 55.177 54.840 -0.049 0.000 0.810 139 L CB 1.611 43.640 42.059 -0.049 0.000 1.231 139 L HN 0.397 nan 8.230 nan 0.000 0.423 140 G N 2.057 110.822 108.800 -0.057 0.000 2.645 140 G HA2 -0.385 3.576 3.960 0.002 0.000 0.246 140 G HA3 -0.385 3.576 3.960 0.002 0.000 0.246 140 G C 0.210 175.081 174.900 -0.048 0.000 1.322 140 G CA 0.682 45.743 45.100 -0.064 0.000 0.898 140 G HN 0.849 nan 8.290 nan 0.000 0.573 141 Y N -1.160 119.156 120.300 0.027 0.000 2.242 141 Y HA 0.251 4.802 4.550 0.002 0.000 0.291 141 Y C 2.776 178.694 175.900 0.030 0.000 1.137 141 Y CA 1.625 59.742 58.100 0.029 0.000 1.181 141 Y CB -0.621 37.858 38.460 0.031 0.000 0.989 141 Y HN 0.358 nan 8.280 nan 0.000 0.527 142 L N 0.725 121.725 121.223 -0.372 0.000 2.093 142 L HA -0.041 4.300 4.340 0.002 0.000 0.208 142 L C 2.766 179.587 176.870 -0.081 0.000 1.085 142 L CA 1.239 55.972 54.840 -0.178 0.000 0.755 142 L CB -0.989 40.900 42.059 -0.284 0.000 0.904 142 L HN 0.505 nan 8.230 nan 0.000 0.435 143 G N -0.367 108.373 108.800 -0.100 0.000 2.448 143 G HA2 -0.172 3.790 3.960 0.002 0.000 0.218 143 G HA3 -0.172 3.790 3.960 0.002 0.000 0.218 143 G C 1.714 176.613 174.900 -0.002 0.000 1.135 143 G CA 0.096 45.169 45.100 -0.044 0.000 0.784 143 G HN 0.280 nan 8.290 nan 0.000 0.543 144 R N -0.183 120.329 120.500 0.019 0.000 2.299 144 R HA 0.183 4.524 4.340 0.002 0.000 0.197 144 R C 1.667 178.005 176.300 0.064 0.000 0.971 144 R CA 0.479 56.607 56.100 0.047 0.000 1.030 144 R CB 0.128 30.467 30.300 0.065 0.000 0.932 144 R HN 0.361 nan 8.270 nan 0.000 0.477 145 G N 1.474 110.314 108.800 0.067 0.000 2.137 145 G HA2 -0.279 3.682 3.960 0.002 0.000 0.237 145 G HA3 -0.279 3.682 3.960 0.002 0.000 0.237 145 G C 0.378 175.348 174.900 0.116 0.000 1.002 145 G CA 0.288 45.442 45.100 0.089 0.000 0.702 145 G HN 0.432 nan 8.290 nan 0.000 0.515 146 E N -0.513 119.769 120.200 0.137 0.000 2.371 146 E HA 0.368 4.719 4.350 0.002 0.000 0.194 146 E C 1.502 178.195 176.600 0.155 0.000 1.012 146 E CA 0.629 57.115 56.400 0.145 0.000 0.860 146 E CB 0.356 30.154 29.700 0.164 0.000 0.811 146 E HN 0.834 nan 8.360 nan 0.000 0.502 147 G N 0.180 109.091 108.800 0.185 0.000 2.548 147 G HA2 0.541 4.502 3.960 0.002 0.000 0.301 147 G HA3 0.541 4.502 3.960 0.002 0.000 0.301 147 G C -1.647 173.333 174.900 0.133 0.000 1.349 147 G CA -0.894 44.306 45.100 0.165 0.000 0.792 147 G HN -0.016 nan 8.290 nan 0.000 0.481 148 I N 0.373 121.006 120.570 0.104 0.000 2.545 148 I HA 0.449 4.620 4.170 0.002 0.000 0.292 148 I C -0.374 175.764 176.117 0.035 0.000 1.040 148 I CA -0.643 60.686 61.300 0.048 0.000 1.068 148 I CB 2.459 40.461 38.000 0.004 0.000 1.251 148 I HN 0.619 nan 8.210 nan 0.000 0.424 149 E N 4.523 124.726 120.200 0.004 0.000 2.212 149 E HA 0.811 5.162 4.350 0.002 0.000 0.270 149 E C -1.470 175.083 176.600 -0.078 0.000 0.956 149 E CA -0.744 55.619 56.400 -0.062 0.000 0.825 149 E CB 2.156 31.853 29.700 -0.005 0.000 1.167 149 E HN 0.714 nan 8.360 nan 0.000 0.400 150 A N 3.416 126.151 122.820 -0.142 0.000 2.414 150 A HA 0.462 4.783 4.320 0.002 0.000 0.306 150 A C -1.211 176.334 177.584 -0.066 0.000 1.054 150 A CA -0.667 51.321 52.037 -0.081 0.000 0.724 150 A CB 1.621 20.584 19.000 -0.062 0.000 1.267 150 A HN 0.659 nan 8.150 nan 0.000 0.418 151 Q N 0.092 119.896 119.800 0.007 0.000 2.377 151 Q HA 0.755 5.096 4.340 0.002 0.000 0.271 151 Q C -0.622 175.401 176.000 0.039 0.000 1.077 151 Q CA -0.751 55.089 55.803 0.061 0.000 0.820 151 Q CB 2.581 31.371 28.738 0.087 0.000 1.347 151 Q HN 1.066 nan 8.270 nan 0.000 0.444 152 A N 0.860 123.710 122.820 0.051 0.000 2.515 152 A HA 0.912 5.233 4.320 0.002 0.000 0.298 152 A C -1.699 175.905 177.584 0.032 0.000 1.059 152 A CA -0.486 51.570 52.037 0.031 0.000 0.698 152 A CB 1.795 20.809 19.000 0.023 0.000 1.289 152 A HN 0.695 nan 8.150 nan 0.000 0.404 153 A N 0.240 123.071 122.820 0.019 0.000 2.414 153 A HA 0.967 5.288 4.320 0.002 0.000 0.306 153 A C -0.367 177.221 177.584 0.005 0.000 1.054 153 A CA 0.001 52.047 52.037 0.014 0.000 0.724 153 A CB 1.507 20.515 19.000 0.013 0.000 1.267 153 A HN 2.550 nan 8.150 nan 0.000 0.418 154 A N 1.122 123.943 122.820 0.002 0.000 2.455 154 A HA 0.691 5.012 4.320 0.002 0.000 0.300 154 A C -1.510 176.078 177.584 0.006 0.000 1.040 154 A CA -0.385 51.650 52.037 -0.003 0.000 0.697 154 A CB 1.264 20.250 19.000 -0.023 0.000 1.265 154 A HN 1.735 nan 8.150 nan 0.000 0.407 155 L N 3.428 124.668 121.223 0.028 0.000 2.322 155 L HA 0.829 5.170 4.340 0.002 0.000 0.281 155 L C -0.287 176.640 176.870 0.096 0.000 1.014 155 L CA -0.325 54.558 54.840 0.071 0.000 0.815 155 L CB 1.784 43.896 42.059 0.089 0.000 1.247 155 L HN 1.033 nan 8.230 nan 0.000 0.421 156 V N 3.033 123.011 119.914 0.105 0.000 3.126 156 V HA 0.904 5.025 4.120 0.002 0.000 0.314 156 V C -1.278 174.917 176.094 0.169 0.000 1.138 156 V CA -0.789 61.575 62.300 0.107 0.000 1.034 156 V CB 1.834 33.651 31.823 -0.010 0.000 1.075 156 V HN 0.705 nan 8.190 nan 0.000 0.442 157 V N 1.806 121.810 119.914 0.150 0.000 2.932 157 V HA 0.785 4.906 4.120 0.002 0.000 0.307 157 V C -0.324 175.811 176.094 0.067 0.000 1.147 157 V CA -0.225 62.053 62.300 -0.036 0.000 0.951 157 V CB 2.168 33.660 31.823 -0.552 0.000 1.031 157 V HN 1.448 nan 8.190 nan 0.000 0.426 158 R N 0.000 120.469 120.500 -0.052 0.000 2.786 158 R HA 0.000 4.341 4.340 0.002 0.000 0.208 158 R CA 0.000 55.932 56.100 -0.281 0.000 0.921 158 R CB 0.000 29.904 30.300 -0.660 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535