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 3d5d_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEVK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.370 176.300 0.117 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 I N 2.654 123.305 120.570 0.136 0.000 2.447 2 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 2 I C -0.268 175.912 176.117 0.105 0.000 1.023 2 I CA -0.053 61.309 61.300 0.103 0.000 1.083 2 I CB 2.066 40.101 38.000 0.058 0.000 1.245 2 I HN 0.698 nan 8.210 nan 0.000 0.434 3 Q N 7.328 127.177 119.800 0.081 0.000 2.572 3 Q HA 0.731 5.071 4.340 -0.000 0.000 0.284 3 Q C -2.822 173.185 176.000 0.012 0.000 1.091 3 Q CA -2.170 53.646 55.803 0.021 0.000 0.840 3 Q CB 1.734 30.465 28.738 -0.012 0.000 1.433 3 Q HN 0.212 nan 8.270 nan 0.000 0.471 4 P HA -0.118 nan 4.420 nan 0.000 0.267 4 P C -0.485 176.828 177.300 0.022 0.000 1.201 4 P CA 0.570 63.668 63.100 -0.003 0.000 0.775 4 P CB 0.520 32.209 31.700 -0.017 0.000 0.854 5 Q N -1.930 117.892 119.800 0.036 0.000 2.424 5 Q HA -0.138 4.202 4.340 -0.000 0.000 0.234 5 Q C -0.656 175.425 176.000 0.134 0.000 0.748 5 Q CA 1.423 57.273 55.803 0.078 0.000 1.286 5 Q CB -2.296 26.478 28.738 0.059 0.000 1.494 5 Q HN 0.547 nan 8.270 nan 0.000 0.683 6 T N 0.820 115.440 114.554 0.109 0.000 2.799 6 T HA 0.439 4.789 4.350 -0.000 0.000 0.286 6 T C -0.556 174.252 174.700 0.180 0.000 0.973 6 T CA -0.304 61.882 62.100 0.143 0.000 1.035 6 T CB 0.389 69.309 68.868 0.088 0.000 0.932 6 T HN 0.087 nan 8.240 nan 0.000 0.469 7 Y N 3.557 123.855 120.300 -0.002 0.000 2.336 7 Y HA 0.366 4.916 4.550 0.000 0.000 0.335 7 Y C -0.032 175.860 175.900 -0.013 0.000 1.046 7 Y CA -1.060 57.035 58.100 -0.008 0.000 1.198 7 Y CB 0.452 38.909 38.460 -0.005 0.000 1.182 7 Y HN 0.274 nan 8.280 nan 0.000 0.502 8 L N 2.990 124.219 121.223 0.011 0.000 2.333 8 L HA 0.457 4.797 4.340 -0.000 0.000 0.269 8 L C 0.182 177.034 176.870 -0.031 0.000 1.010 8 L CA -1.333 53.501 54.840 -0.011 0.000 0.818 8 L CB 1.509 43.536 42.059 -0.052 0.000 1.306 8 L HN 0.525 nan 8.230 nan 0.000 0.430 9 E N 0.220 120.400 120.200 -0.033 0.000 2.351 9 E HA 0.470 4.820 4.350 -0.000 0.000 0.255 9 E C -1.073 175.470 176.600 -0.095 0.000 1.188 9 E CA -0.306 56.068 56.400 -0.045 0.000 0.940 9 E CB 1.345 31.023 29.700 -0.037 0.000 1.094 9 E HN 0.281 nan 8.360 nan 0.000 0.474 10 V N 2.437 122.286 119.914 -0.108 0.000 2.350 10 V HA 0.392 4.512 4.120 -0.000 0.000 0.285 10 V C 0.493 176.425 176.094 -0.270 0.000 1.014 10 V CA -0.054 62.150 62.300 -0.160 0.000 0.831 10 V CB 1.045 32.795 31.823 -0.121 0.000 1.000 10 V HN 0.821 nan 8.190 nan 0.000 0.433 11 A N 3.551 126.176 122.820 -0.325 0.000 2.208 11 A HA 0.141 4.461 4.320 -0.000 0.000 0.209 11 A C 0.799 177.967 177.584 -0.692 0.000 1.161 11 A CA 0.693 52.436 52.037 -0.489 0.000 0.782 11 A CB -0.336 18.454 19.000 -0.350 0.000 0.816 11 A HN 0.883 nan 8.150 nan 0.000 0.477 12 D N -1.558 118.559 120.400 -0.471 0.000 2.569 12 D HA 0.292 4.932 4.640 -0.000 0.000 0.266 12 D C -0.038 176.121 176.300 -0.234 0.000 1.164 12 D CA -0.434 53.353 54.000 -0.355 0.000 1.071 12 D CB 0.079 40.767 40.800 -0.186 0.000 1.183 12 D HN 0.061 nan 8.370 nan 0.000 0.613 13 N N -2.045 116.631 118.700 -0.040 0.000 2.320 13 N HA 0.066 4.806 4.740 -0.000 0.000 0.237 13 N C 0.113 175.641 175.510 0.029 0.000 1.129 13 N CA -0.416 52.684 53.050 0.083 0.000 0.854 13 N CB 0.044 38.632 38.487 0.168 0.000 1.083 13 N HN 0.313 nan 8.380 nan 0.000 0.504 14 T N -0.931 113.613 114.554 -0.017 0.000 3.139 14 T HA 0.127 4.477 4.350 -0.000 0.000 0.267 14 T C 1.521 176.216 174.700 -0.008 0.000 1.164 14 T CA 1.057 63.146 62.100 -0.018 0.000 1.075 14 T CB -0.431 68.412 68.868 -0.041 0.000 0.904 14 T HN 0.652 nan 8.240 nan 0.000 0.540 15 G N 1.078 109.882 108.800 0.006 0.000 2.317 15 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.227 15 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.227 15 G C 0.440 175.341 174.900 0.002 0.000 1.042 15 G CA -0.131 44.976 45.100 0.012 0.000 0.623 15 G HN 0.935 nan 8.290 nan 0.000 0.509 16 A N 0.273 123.082 122.820 -0.019 0.000 2.507 16 A HA 0.650 4.970 4.320 -0.000 0.000 0.235 16 A C 1.422 178.990 177.584 -0.026 0.000 1.070 16 A CA 1.349 53.367 52.037 -0.031 0.000 0.768 16 A CB 0.342 19.309 19.000 -0.055 0.000 1.011 16 A HN 0.374 nan 8.150 nan 0.000 0.502 17 R N 0.337 120.823 120.500 -0.022 0.000 2.197 17 R HA 0.225 4.565 4.340 -0.000 0.000 0.188 17 R C -0.180 176.108 176.300 -0.020 0.000 1.015 17 R CA 0.949 57.045 56.100 -0.007 0.000 1.132 17 R CB -0.069 30.242 30.300 0.019 0.000 1.134 17 R HN 0.766 nan 8.270 nan 0.000 0.560 18 K N 1.488 121.868 120.400 -0.034 0.000 2.427 18 K HA 0.429 4.749 4.320 -0.000 0.000 0.252 18 K C -0.662 175.816 176.600 -0.202 0.000 0.931 18 K CA -0.598 55.646 56.287 -0.072 0.000 0.793 18 K CB 2.552 35.075 32.500 0.039 0.000 1.211 18 K HN 0.003 nan 8.250 nan 0.000 0.426 19 I N 0.418 120.822 120.570 -0.276 0.000 2.582 19 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 19 I C -1.021 174.830 176.117 -0.443 0.000 1.066 19 I CA -1.061 60.045 61.300 -0.323 0.000 1.053 19 I CB 1.754 39.642 38.000 -0.186 0.000 1.241 19 I HN 0.748 nan 8.210 nan 0.000 0.421 20 M N 6.693 126.000 119.600 -0.489 0.000 2.144 20 M HA 0.330 4.810 4.480 -0.000 0.000 0.356 20 M C -0.344 175.867 176.300 -0.147 0.000 1.217 20 M CA -0.287 54.799 55.300 -0.356 0.000 1.087 20 M CB 0.997 33.420 32.600 -0.294 0.000 1.609 20 M HN 0.928 nan 8.290 nan 0.000 0.467 21 C N 7.147 126.402 119.300 -0.074 0.000 2.638 21 C HA 0.105 4.565 4.460 -0.000 0.000 0.410 21 C C 1.595 176.566 174.990 -0.031 0.000 1.404 21 C CA -0.554 58.438 59.018 -0.044 0.000 1.651 21 C CB -0.901 26.829 27.740 -0.016 0.000 2.495 21 C HN 0.957 nan 8.230 nan 0.000 0.606 22 I N 3.792 124.341 120.570 -0.036 0.000 2.584 22 I HA 0.164 4.334 4.170 -0.000 0.000 0.255 22 I C 1.194 177.299 176.117 -0.020 0.000 1.145 22 I CA 1.146 62.430 61.300 -0.026 0.000 1.462 22 I CB -0.885 37.098 38.000 -0.028 0.000 1.102 22 I HN 0.764 nan 8.210 nan 0.000 0.433 23 R N -0.964 119.524 120.500 -0.021 0.000 2.739 23 R HA 0.357 4.697 4.340 -0.000 0.000 0.266 23 R C -1.938 174.352 176.300 -0.017 0.000 1.044 23 R CA -0.475 55.613 56.100 -0.020 0.000 0.885 23 R CB 1.159 31.448 30.300 -0.018 0.000 1.260 23 R HN -0.241 nan 8.270 nan 0.000 0.477 24 V N 5.168 125.072 119.914 -0.016 0.000 2.370 24 V HA 0.498 4.618 4.120 -0.000 0.000 0.279 24 V C -0.528 175.565 176.094 -0.001 0.000 1.029 24 V CA -0.744 61.552 62.300 -0.006 0.000 0.870 24 V CB 1.103 32.923 31.823 -0.005 0.000 0.984 24 V HN 0.737 nan 8.190 nan 0.000 0.451 25 L N 8.041 129.268 121.223 0.007 0.000 2.342 25 L HA 0.486 4.826 4.340 -0.000 0.000 0.285 25 L C 0.103 176.986 176.870 0.021 0.000 1.095 25 L CA 0.346 55.193 54.840 0.012 0.000 0.843 25 L CB 0.297 42.366 42.059 0.016 0.000 1.201 25 L HN 0.945 nan 8.230 nan 0.000 0.445 26 K N 1.958 122.368 120.400 0.016 0.000 1.744 26 K HA 0.358 4.678 4.320 -0.000 0.000 0.258 26 K C 0.107 176.715 176.600 0.014 0.000 0.628 26 K CA -0.221 56.078 56.287 0.021 0.000 0.410 26 K CB 0.314 32.830 32.500 0.027 0.000 1.986 26 K HN 0.548 nan 8.250 nan 0.000 0.657 27 G N 0.693 109.502 108.800 0.014 0.000 2.732 27 G HA2 0.008 3.968 3.960 -0.000 0.000 0.244 27 G HA3 0.008 3.968 3.960 -0.000 0.000 0.244 27 G C 0.957 175.860 174.900 0.004 0.000 1.226 27 G CA 0.556 45.662 45.100 0.010 0.000 0.860 27 G HN 0.633 nan 8.290 nan 0.000 0.583 28 S N 0.242 115.944 115.700 0.002 0.000 2.378 28 S HA -0.263 4.207 4.470 -0.000 0.000 0.229 28 S C 1.082 175.678 174.600 -0.006 0.000 1.052 28 S CA 1.726 59.925 58.200 -0.002 0.000 1.084 28 S CB -0.464 62.735 63.200 -0.001 0.000 0.950 28 S HN 0.921 nan 8.310 nan 0.000 0.440 29 N N 1.751 120.446 118.700 -0.008 0.000 2.844 29 N HA 0.693 5.433 4.740 -0.000 0.000 0.268 29 N C -0.428 175.070 175.510 -0.021 0.000 1.574 29 N CA -0.006 53.034 53.050 -0.017 0.000 0.838 29 N CB 0.690 39.167 38.487 -0.017 0.000 1.177 29 N HN 0.544 nan 8.380 nan 0.000 0.495 30 A N 1.072 123.880 122.820 -0.021 0.000 2.307 30 A HA 0.356 4.676 4.320 -0.000 0.000 0.271 30 A C 0.955 178.495 177.584 -0.073 0.000 1.188 30 A CA 0.101 52.126 52.037 -0.021 0.000 0.810 30 A CB 0.463 19.459 19.000 -0.006 0.000 1.123 30 A HN 0.608 nan 8.150 nan 0.000 0.509 31 K N -2.968 117.368 120.400 -0.107 0.000 2.631 31 K HA 0.266 4.585 4.320 -0.000 0.000 0.200 31 K C -1.028 175.182 176.600 -0.650 0.000 1.481 31 K CA 0.208 56.282 56.287 -0.356 0.000 1.087 31 K CB 0.528 32.845 32.500 -0.306 0.000 1.502 31 K HN 0.702 nan 8.250 nan 0.000 0.560 32 Y N -0.690 119.617 120.300 0.012 0.000 2.715 32 Y HA 0.694 5.244 4.550 -0.000 0.000 0.331 32 Y C -1.129 174.780 175.900 0.014 0.000 1.197 32 Y CA -1.332 56.776 58.100 0.014 0.000 1.079 32 Y CB 2.205 40.674 38.460 0.015 0.000 1.298 32 Y HN -0.105 nan 8.280 nan 0.000 0.477 33 A N 0.658 123.598 122.820 0.201 0.000 2.465 33 A HA 0.666 4.986 4.320 -0.000 0.000 0.292 33 A C -1.038 176.602 177.584 0.093 0.000 1.041 33 A CA -0.499 51.605 52.037 0.112 0.000 0.718 33 A CB 1.732 20.772 19.000 0.067 0.000 1.266 33 A HN 0.596 nan 8.150 nan 0.000 0.403 34 T N 0.438 115.037 114.554 0.075 0.000 2.910 34 T HA 0.554 4.904 4.350 -0.000 0.000 0.287 34 T C -0.166 174.568 174.700 0.056 0.000 1.050 34 T CA -0.314 61.824 62.100 0.063 0.000 1.011 34 T CB 1.115 70.016 68.868 0.055 0.000 1.195 34 T HN 1.054 nan 8.240 nan 0.000 0.540 35 V N 2.398 122.351 119.914 0.065 0.000 2.742 35 V HA 0.242 4.362 4.120 -0.000 0.000 0.302 35 V C 1.827 177.959 176.094 0.063 0.000 1.133 35 V CA 2.035 64.371 62.300 0.061 0.000 1.284 35 V CB -0.079 31.813 31.823 0.115 0.000 0.850 35 V HN 1.330 nan 8.190 nan 0.000 0.494 36 G N 3.515 112.341 108.800 0.042 0.000 2.254 36 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.225 36 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.225 36 G C 0.020 175.003 174.900 0.139 0.000 1.003 36 G CA 0.086 45.255 45.100 0.113 0.000 0.622 36 G HN 0.656 nan 8.290 nan 0.000 0.507 37 D N 0.475 120.919 120.400 0.074 0.000 2.354 37 D HA 0.534 5.174 4.640 -0.000 0.000 0.247 37 D C 0.804 177.121 176.300 0.030 0.000 1.138 37 D CA 0.664 54.709 54.000 0.075 0.000 0.958 37 D CB 1.846 42.682 40.800 0.059 0.000 1.144 37 D HN 0.903 nan 8.370 nan 0.000 0.458 38 V N -0.999 118.945 119.914 0.049 0.000 2.555 38 V HA 0.745 4.865 4.120 -0.000 0.000 0.302 38 V C -0.068 176.030 176.094 0.007 0.000 1.038 38 V CA -0.884 61.425 62.300 0.015 0.000 0.887 38 V CB 1.402 33.266 31.823 0.068 0.000 0.991 38 V HN 0.497 nan 8.190 nan 0.000 0.434 39 I N 1.384 121.944 120.570 -0.018 0.000 2.686 39 I HA 0.767 4.937 4.170 -0.000 0.000 0.295 39 I C -0.627 175.475 176.117 -0.026 0.000 1.114 39 I CA -1.161 60.129 61.300 -0.017 0.000 1.038 39 I CB 2.278 40.266 38.000 -0.020 0.000 1.238 39 I HN 0.419 nan 8.210 nan 0.000 0.420 40 V N 4.872 124.774 119.914 -0.021 0.000 2.572 40 V HA 0.657 4.777 4.120 -0.000 0.000 0.291 40 V C 0.717 176.789 176.094 -0.037 0.000 1.039 40 V CA 0.528 62.813 62.300 -0.026 0.000 1.055 40 V CB 0.488 32.300 31.823 -0.019 0.000 0.969 40 V HN 0.977 nan 8.190 nan 0.000 0.482 41 A N 4.180 126.972 122.820 -0.047 0.000 2.593 41 A HA 0.865 5.185 4.320 -0.000 0.000 0.290 41 A C -0.580 176.962 177.584 -0.070 0.000 1.126 41 A CA -0.487 51.512 52.037 -0.064 0.000 0.695 41 A CB 2.131 21.082 19.000 -0.082 0.000 1.290 41 A HN 0.742 nan 8.150 nan 0.000 0.414 42 S N -0.265 115.381 115.700 -0.090 0.000 2.513 42 S HA 0.577 5.047 4.470 -0.000 0.000 0.299 42 S C -0.804 173.723 174.600 -0.123 0.000 1.087 42 S CA -0.445 57.703 58.200 -0.087 0.000 1.012 42 S CB 1.210 64.368 63.200 -0.070 0.000 1.044 42 S HN 1.106 nan 8.310 nan 0.000 0.485 43 V N 6.544 126.400 119.914 -0.097 0.000 2.439 43 V HA 0.253 4.373 4.120 -0.000 0.000 0.271 43 V C 0.996 177.029 176.094 -0.101 0.000 1.040 43 V CA -0.085 62.152 62.300 -0.104 0.000 1.002 43 V CB 0.801 32.583 31.823 -0.068 0.000 1.000 43 V HN 0.833 nan 8.190 nan 0.000 0.477 44 K N 3.778 124.089 120.400 -0.149 0.000 2.393 44 K HA 0.171 4.491 4.320 -0.000 0.000 0.193 44 K C 0.477 177.065 176.600 -0.020 0.000 1.026 44 K CA 0.283 56.512 56.287 -0.095 0.000 1.064 44 K CB 0.403 32.790 32.500 -0.188 0.000 0.833 44 K HN 1.002 nan 8.250 nan 0.000 0.521 45 E N -1.446 118.735 120.200 -0.032 0.000 2.393 45 E HA 0.547 4.897 4.350 -0.000 0.000 0.282 45 E C -1.847 174.747 176.600 -0.010 0.000 1.096 45 E CA -0.936 55.463 56.400 -0.002 0.000 0.866 45 E CB 1.006 30.723 29.700 0.029 0.000 1.232 45 E HN -0.083 nan 8.360 nan 0.000 0.431 46 A N 1.955 124.775 122.820 -0.001 0.000 2.604 46 A HA 0.621 4.941 4.320 -0.000 0.000 0.295 46 A C -1.091 176.498 177.584 0.008 0.000 1.067 46 A CA -0.813 51.224 52.037 -0.001 0.000 0.683 46 A CB 1.044 20.038 19.000 -0.010 0.000 1.281 46 A HN 0.638 nan 8.150 nan 0.000 0.407 47 I N 1.620 122.198 120.570 0.013 0.000 2.932 47 I HA 0.177 4.347 4.170 -0.000 0.000 0.295 47 I C -1.867 174.256 176.117 0.011 0.000 1.227 47 I CA -0.696 60.614 61.300 0.016 0.000 1.429 47 I CB 0.195 38.209 38.000 0.023 0.000 1.339 47 I HN 0.435 nan 8.210 nan 0.000 0.589 48 P HA -0.015 nan 4.420 nan 0.000 0.264 48 P C -0.808 176.495 177.300 0.006 0.000 1.183 48 P CA 0.062 63.166 63.100 0.007 0.000 0.763 48 P CB 0.124 31.829 31.700 0.007 0.000 0.807 49 R N 0.344 120.847 120.500 0.004 0.000 3.184 49 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 49 R C 0.370 176.672 176.300 0.004 0.000 0.907 49 R CA 0.645 56.747 56.100 0.003 0.000 0.618 49 R CB -2.583 27.718 30.300 0.003 0.000 1.016 49 R HN 0.542 nan 8.270 nan 0.000 0.469 50 G N -0.211 108.591 108.800 0.004 0.000 2.535 50 G HA2 0.471 4.431 3.960 -0.000 0.000 0.282 50 G HA3 0.471 4.431 3.960 -0.000 0.000 0.282 50 G C 1.075 175.976 174.900 0.002 0.000 1.350 50 G CA -0.243 44.860 45.100 0.005 0.000 1.039 50 G HN 0.394 nan 8.290 nan 0.000 0.509 51 A N -1.774 121.047 122.820 0.001 0.000 2.067 51 A HA 0.429 4.749 4.320 -0.000 0.000 0.217 51 A C 0.611 178.190 177.584 -0.007 0.000 1.156 51 A CA 0.882 52.918 52.037 -0.002 0.000 0.683 51 A CB -0.031 18.968 19.000 -0.002 0.000 0.808 51 A HN 0.535 nan 8.150 nan 0.000 0.455 52 V N 0.299 120.207 119.914 -0.010 0.000 2.760 52 V HA 0.394 4.514 4.120 -0.000 0.000 0.309 52 V C -0.970 175.114 176.094 -0.015 0.000 1.077 52 V CA -0.921 61.370 62.300 -0.016 0.000 0.910 52 V CB 2.102 33.911 31.823 -0.024 0.000 1.008 52 V HN 0.332 nan 8.190 nan 0.000 0.424 53 K N 1.740 122.131 120.400 -0.015 0.000 2.185 53 K HA 0.545 4.865 4.320 -0.000 0.000 0.240 53 K C -0.122 176.467 176.600 -0.018 0.000 0.983 53 K CA -0.766 55.514 56.287 -0.013 0.000 0.873 53 K CB 0.831 33.325 32.500 -0.008 0.000 1.118 53 K HN 0.649 nan 8.250 nan 0.000 0.441 54 E N 0.533 120.724 120.200 -0.015 0.000 2.558 54 E HA 0.113 4.463 4.350 -0.000 0.000 0.255 54 E C 0.488 177.077 176.600 -0.018 0.000 0.968 54 E CA 0.970 57.360 56.400 -0.018 0.000 0.939 54 E CB -0.003 29.692 29.700 -0.008 0.000 0.921 54 E HN 0.798 nan 8.360 nan 0.000 0.477 55 G N 3.460 112.244 108.800 -0.027 0.000 2.179 55 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 55 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 55 G C -0.431 174.454 174.900 -0.025 0.000 0.990 55 G CA -0.354 44.731 45.100 -0.024 0.000 0.646 55 G HN 0.547 nan 8.290 nan 0.000 0.517 56 D N 0.827 121.210 120.400 -0.029 0.000 2.317 56 D HA 0.444 5.084 4.640 -0.000 0.000 0.252 56 D C 0.606 176.885 176.300 -0.034 0.000 1.174 56 D CA -0.081 53.903 54.000 -0.028 0.000 0.866 56 D CB 1.722 42.507 40.800 -0.026 0.000 1.127 56 D HN 0.127 nan 8.370 nan 0.000 0.467 57 V N 3.960 123.856 119.914 -0.029 0.000 2.370 57 V HA 0.173 4.293 4.120 -0.000 0.000 0.257 57 V C 0.603 176.680 176.094 -0.030 0.000 1.064 57 V CA -0.407 61.874 62.300 -0.031 0.000 0.975 57 V CB 0.175 31.983 31.823 -0.024 0.000 1.067 57 V HN 0.357 nan 8.190 nan 0.000 0.485 58 V N 2.647 122.538 119.914 -0.038 0.000 3.019 58 V HA 0.692 4.812 4.120 -0.000 0.000 0.317 58 V C -0.319 175.753 176.094 -0.037 0.000 1.094 58 V CA -1.305 60.974 62.300 -0.035 0.000 1.000 58 V CB 2.078 33.876 31.823 -0.041 0.000 1.060 58 V HN 0.653 nan 8.190 nan 0.000 0.443 59 K N 1.632 122.014 120.400 -0.030 0.000 2.156 59 K HA 0.840 5.160 4.320 -0.000 0.000 0.271 59 K C -0.427 176.146 176.600 -0.046 0.000 0.995 59 K CA -0.213 56.057 56.287 -0.029 0.000 0.890 59 K CB 1.887 34.382 32.500 -0.009 0.000 1.073 59 K HN 1.126 nan 8.250 nan 0.000 0.454 60 A N 1.755 124.538 122.820 -0.062 0.000 2.556 60 A HA 0.573 4.893 4.320 -0.000 0.000 0.294 60 A C -1.521 175.984 177.584 -0.131 0.000 1.091 60 A CA -0.762 51.214 52.037 -0.102 0.000 0.704 60 A CB 1.977 20.913 19.000 -0.107 0.000 1.300 60 A HN 0.457 nan 8.150 nan 0.000 0.406 61 V N 2.237 122.017 119.914 -0.224 0.000 2.459 61 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 61 V C -0.156 175.778 176.094 -0.266 0.000 1.029 61 V CA -0.483 61.632 62.300 -0.309 0.000 0.874 61 V CB 1.438 32.824 31.823 -0.729 0.000 0.985 61 V HN 0.876 nan 8.190 nan 0.000 0.438 62 V N 7.044 126.854 119.914 -0.174 0.000 2.901 62 V HA 0.080 4.200 4.120 -0.000 0.000 0.307 62 V C 1.216 177.215 176.094 -0.159 0.000 1.084 62 V CA 1.110 63.332 62.300 -0.130 0.000 1.184 62 V CB 1.071 32.861 31.823 -0.056 0.000 0.941 62 V HN 1.040 nan 8.190 nan 0.000 0.493 63 V N 1.045 120.857 119.914 -0.169 0.000 3.431 63 V HA 0.482 4.602 4.120 -0.000 0.000 0.255 63 V C 0.591 176.514 176.094 -0.285 0.000 1.403 63 V CA -0.021 62.158 62.300 -0.201 0.000 1.101 63 V CB 0.169 31.846 31.823 -0.243 0.000 0.891 63 V HN 0.763 nan 8.190 nan 0.000 0.446 64 R N 1.104 121.419 120.500 -0.308 0.000 2.584 64 R HA 0.674 5.014 4.340 -0.000 0.000 0.276 64 R C -1.019 175.250 176.300 -0.051 0.000 1.046 64 R CA 0.368 56.187 56.100 -0.468 0.000 0.906 64 R CB 2.336 32.060 30.300 -0.960 0.000 1.215 64 R HN 0.563 nan 8.270 nan 0.000 0.449 65 T N -1.502 113.202 114.554 0.249 0.000 2.916 65 T HA 0.308 4.658 4.350 -0.000 0.000 0.292 65 T C 0.518 175.345 174.700 0.212 0.000 1.055 65 T CA -0.954 61.253 62.100 0.179 0.000 1.009 65 T CB 2.348 71.299 68.868 0.138 0.000 1.118 65 T HN 0.427 nan 8.240 nan 0.000 0.497 66 K N 0.441 120.913 120.400 0.120 0.000 2.228 66 K HA 0.191 4.511 4.320 -0.000 0.000 0.202 66 K C 0.700 177.334 176.600 0.056 0.000 1.051 66 K CA 0.710 57.053 56.287 0.092 0.000 0.960 66 K CB -0.127 32.411 32.500 0.063 0.000 0.743 66 K HN 0.502 nan 8.250 nan 0.000 0.458 67 K N 2.918 123.346 120.400 0.047 0.000 2.284 67 K HA 0.009 4.329 4.320 -0.000 0.000 0.287 67 K C -0.846 175.758 176.600 0.006 0.000 1.081 67 K CA -0.365 55.928 56.287 0.011 0.000 0.910 67 K CB 0.275 32.770 32.500 -0.008 0.000 1.088 67 K HN 0.170 nan 8.250 nan 0.000 0.478 68 E N 2.949 123.136 120.200 -0.022 0.000 2.534 68 E HA -0.050 4.300 4.350 -0.000 0.000 0.264 68 E C -0.719 175.858 176.600 -0.037 0.000 0.981 68 E CA 0.009 56.379 56.400 -0.051 0.000 0.948 68 E CB 0.282 29.944 29.700 -0.062 0.000 0.934 68 E HN 0.184 nan 8.360 nan 0.000 0.459 69 V N 3.419 123.306 119.914 -0.045 0.000 2.439 69 V HA 0.190 4.310 4.120 -0.000 0.000 0.282 69 V C 0.642 176.717 176.094 -0.031 0.000 1.039 69 V CA -0.738 61.549 62.300 -0.021 0.000 0.913 69 V CB 1.089 32.914 31.823 0.004 0.000 0.983 69 V HN 0.536 nan 8.190 nan 0.000 0.460 70 K N 4.536 124.923 120.400 -0.021 0.000 2.249 70 K HA 0.476 4.796 4.320 -0.000 0.000 0.280 70 K C -0.356 176.236 176.600 -0.014 0.000 1.033 70 K CA -0.695 55.579 56.287 -0.021 0.000 0.946 70 K CB 0.843 33.332 32.500 -0.018 0.000 1.005 70 K HN 0.440 nan 8.250 nan 0.000 0.469 71 R N 2.671 123.162 120.500 -0.016 0.000 2.474 71 R HA 0.173 4.513 4.340 -0.000 0.000 0.295 71 R C -1.700 174.596 176.300 -0.007 0.000 0.980 71 R CA -2.267 53.827 56.100 -0.010 0.000 0.934 71 R CB 0.723 31.015 30.300 -0.013 0.000 1.101 71 R HN 0.472 nan 8.270 nan 0.000 0.469 72 P HA -0.148 nan 4.420 nan 0.000 0.219 72 P C -0.072 177.226 177.300 -0.004 0.000 1.146 72 P CA 1.194 64.293 63.100 -0.002 0.000 0.808 72 P CB 0.152 31.853 31.700 0.001 0.000 0.779 73 D N -1.605 118.792 120.400 -0.005 0.000 2.538 73 D HA 0.284 4.923 4.640 -0.000 0.000 0.234 73 D C 1.383 177.678 176.300 -0.009 0.000 1.191 73 D CA -0.057 53.940 54.000 -0.005 0.000 0.828 73 D CB -0.838 39.960 40.800 -0.004 0.000 0.981 73 D HN 0.186 nan 8.370 nan 0.000 0.490 74 G N -0.310 108.484 108.800 -0.010 0.000 2.302 74 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.263 74 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.263 74 G C 0.656 175.545 174.900 -0.017 0.000 0.995 74 G CA 0.600 45.692 45.100 -0.013 0.000 0.622 74 G HN 0.706 nan 8.290 nan 0.000 0.538 75 S N 0.135 115.824 115.700 -0.018 0.000 2.589 75 S HA 0.687 5.157 4.470 -0.000 0.000 0.265 75 S C 0.382 174.962 174.600 -0.033 0.000 1.342 75 S CA 1.052 59.237 58.200 -0.025 0.000 1.005 75 S CB 1.048 64.234 63.200 -0.023 0.000 0.909 75 S HN 1.995 nan 8.310 nan 0.000 0.555 76 A N 2.576 125.369 122.820 -0.046 0.000 2.572 76 A HA 0.763 5.083 4.320 -0.000 0.000 0.295 76 A C -1.194 176.334 177.584 -0.093 0.000 1.072 76 A CA -0.621 51.380 52.037 -0.061 0.000 0.691 76 A CB 1.431 20.399 19.000 -0.054 0.000 1.291 76 A HN 0.847 nan 8.150 nan 0.000 0.404 77 I N 1.083 121.574 120.570 -0.132 0.000 2.610 77 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 77 I C -1.122 174.809 176.117 -0.311 0.000 1.163 77 I CA -0.290 60.872 61.300 -0.231 0.000 1.044 77 I CB 1.824 39.666 38.000 -0.264 0.000 1.251 77 I HN 0.954 nan 8.210 nan 0.000 0.424 78 R N 6.366 126.656 120.500 -0.349 0.000 2.628 78 R HA 0.643 4.983 4.340 -0.000 0.000 0.288 78 R C -1.750 174.332 176.300 -0.365 0.000 0.980 78 R CA -0.366 55.559 56.100 -0.291 0.000 0.891 78 R CB 1.869 32.095 30.300 -0.122 0.000 1.188 78 R HN 0.431 nan 8.270 nan 0.000 0.450 79 F N 0.925 120.875 119.950 -0.001 0.000 2.403 79 F HA 0.263 4.790 4.527 -0.000 0.000 0.326 79 F C 1.188 176.990 175.800 0.003 0.000 1.099 79 F CA -0.510 57.491 58.000 0.001 0.000 1.036 79 F CB 1.011 40.011 39.000 -0.001 0.000 1.336 79 F HN 0.584 nan 8.300 nan 0.000 0.497 80 D N -0.791 119.757 120.400 0.247 0.000 2.271 80 D HA 0.059 4.699 4.640 -0.000 0.000 0.206 80 D C -0.465 175.896 176.300 0.101 0.000 0.967 80 D CA 0.994 55.071 54.000 0.128 0.000 0.867 80 D CB -0.053 40.806 40.800 0.098 0.000 0.960 80 D HN 0.576 nan 8.370 nan 0.000 0.509 81 D N -1.922 118.541 120.400 0.104 0.000 2.664 81 D HA 0.308 4.948 4.640 -0.000 0.000 0.292 81 D C -1.237 175.083 176.300 0.034 0.000 1.214 81 D CA -0.902 53.132 54.000 0.056 0.000 0.932 81 D CB 0.436 41.254 40.800 0.030 0.000 1.420 81 D HN -0.339 nan 8.370 nan 0.000 0.471 82 N N -0.660 118.050 118.700 0.016 0.000 2.446 82 N HA 0.741 5.481 4.740 -0.000 0.000 0.265 82 N C -1.168 174.316 175.510 -0.043 0.000 0.975 82 N CA -0.485 52.562 53.050 -0.004 0.000 0.928 82 N CB 1.798 40.301 38.487 0.027 0.000 1.160 82 N HN 0.711 nan 8.380 nan 0.000 0.495 83 A N 0.669 123.430 122.820 -0.099 0.000 2.564 83 A HA 1.002 5.322 4.320 -0.000 0.000 0.288 83 A C -1.169 176.324 177.584 -0.151 0.000 1.164 83 A CA -0.352 51.610 52.037 -0.124 0.000 0.712 83 A CB 1.270 20.177 19.000 -0.155 0.000 1.303 83 A HN 0.704 nan 8.150 nan 0.000 0.418 84 A N -1.344 121.379 122.820 -0.162 0.000 2.791 84 A HA 0.796 5.116 4.320 -0.000 0.000 0.309 84 A C -1.781 175.688 177.584 -0.192 0.000 1.200 84 A CA -0.190 51.740 52.037 -0.178 0.000 0.635 84 A CB 0.514 19.424 19.000 -0.150 0.000 1.393 84 A HN 1.712 nan 8.150 nan 0.000 0.557 85 V N 0.807 120.603 119.914 -0.198 0.000 2.569 85 V HA 0.359 4.479 4.120 -0.000 0.000 0.301 85 V C -1.026 174.976 176.094 -0.154 0.000 1.044 85 V CA -0.290 61.900 62.300 -0.184 0.000 0.874 85 V CB 1.431 33.135 31.823 -0.200 0.000 1.002 85 V HN 0.659 nan 8.190 nan 0.000 0.424 86 I N 6.339 126.838 120.570 -0.119 0.000 2.752 86 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 86 I C 0.309 176.382 176.117 -0.074 0.000 1.197 86 I CA 1.211 62.458 61.300 -0.088 0.000 1.432 86 I CB -0.124 37.834 38.000 -0.070 0.000 1.359 86 I HN 0.404 nan 8.210 nan 0.000 0.571 87 I N 4.016 124.552 120.570 -0.057 0.000 3.133 87 I HA 0.519 4.689 4.170 -0.000 0.000 0.311 87 I C 0.071 176.186 176.117 -0.004 0.000 1.072 87 I CA -1.184 60.101 61.300 -0.026 0.000 1.015 87 I CB 1.195 39.189 38.000 -0.010 0.000 1.233 87 I HN 0.463 nan 8.210 nan 0.000 0.473 88 N N 1.195 119.905 118.700 0.018 0.000 2.482 88 N HA 0.220 4.960 4.740 -0.000 0.000 0.279 88 N C 0.256 175.782 175.510 0.028 0.000 1.182 88 N CA -0.328 52.733 53.050 0.018 0.000 0.969 88 N CB 1.224 39.722 38.487 0.020 0.000 1.201 88 N HN 0.512 nan 8.380 nan 0.000 0.523 89 N N 0.621 119.333 118.700 0.020 0.000 2.348 89 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 89 N C 0.762 176.288 175.510 0.026 0.000 1.019 89 N CA 0.804 53.867 53.050 0.022 0.000 0.880 89 N CB -0.004 38.490 38.487 0.012 0.000 0.965 89 N HN 0.546 nan 8.380 nan 0.000 0.437 90 Q N 0.665 120.480 119.800 0.026 0.000 2.466 90 Q HA 0.134 4.474 4.340 -0.000 0.000 0.210 90 Q C -0.149 175.878 176.000 0.045 0.000 0.961 90 Q CA 0.068 55.886 55.803 0.026 0.000 0.953 90 Q CB -0.114 28.636 28.738 0.020 0.000 1.011 90 Q HN 0.141 nan 8.270 nan 0.000 0.516 91 L N 1.154 122.420 121.223 0.072 0.000 3.717 91 L HA -0.272 4.068 4.340 -0.000 0.000 0.414 91 L C -0.964 176.006 176.870 0.167 0.000 1.228 91 L CA 1.365 56.294 54.840 0.148 0.000 0.918 91 L CB -2.113 40.031 42.059 0.141 0.000 1.865 91 L HN 0.443 nan 8.230 nan 0.000 0.922 92 E N 0.626 120.885 120.200 0.098 0.000 2.293 92 E HA 0.438 4.788 4.350 -0.000 0.000 0.270 92 E C -2.159 174.465 176.600 0.040 0.000 0.879 92 E CA -1.959 54.489 56.400 0.080 0.000 0.756 92 E CB 2.005 31.737 29.700 0.053 0.000 1.208 92 E HN -0.024 nan 8.360 nan 0.000 0.428 93 P HA -0.029 nan 4.420 nan 0.000 0.263 93 P C 0.141 177.437 177.300 -0.008 0.000 1.195 93 P CA 0.316 63.408 63.100 -0.012 0.000 0.762 93 P CB 0.786 32.474 31.700 -0.021 0.000 0.799 94 R N 2.077 122.566 120.500 -0.017 0.000 2.152 94 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 94 R C 1.492 177.787 176.300 -0.009 0.000 1.117 94 R CA 1.345 57.438 56.100 -0.011 0.000 0.981 94 R CB -0.182 30.108 30.300 -0.017 0.000 0.870 94 R HN 0.590 nan 8.270 nan 0.000 0.451 95 G N -1.115 107.676 108.800 -0.015 0.000 2.613 95 G HA2 0.291 4.251 3.960 -0.000 0.000 0.303 95 G HA3 0.291 4.251 3.960 -0.000 0.000 0.303 95 G C 0.345 175.244 174.900 -0.001 0.000 1.312 95 G CA -0.161 44.935 45.100 -0.006 0.000 1.036 95 G HN 0.175 nan 8.290 nan 0.000 0.513 96 T N -2.021 112.540 114.554 0.013 0.000 2.437 96 T HA 0.278 4.628 4.350 -0.000 0.000 0.186 96 T C 1.050 175.766 174.700 0.028 0.000 0.692 96 T CA -0.409 61.703 62.100 0.020 0.000 1.890 96 T CB -0.423 68.461 68.868 0.027 0.000 3.035 96 T HN 0.547 nan 8.240 nan 0.000 0.386 97 R N 1.038 121.570 120.500 0.054 0.000 2.695 97 R HA 0.042 4.382 4.340 -0.000 0.000 0.304 97 R C -0.755 175.601 176.300 0.094 0.000 0.836 97 R CA 0.085 56.239 56.100 0.090 0.000 1.135 97 R CB -0.639 29.738 30.300 0.128 0.000 0.882 97 R HN 0.461 nan 8.270 nan 0.000 0.413 98 V N 8.385 128.320 119.914 0.035 0.000 2.257 98 V HA 0.317 4.437 4.120 -0.000 0.000 0.269 98 V C -0.655 175.398 176.094 -0.068 0.000 1.040 98 V CA -0.850 61.392 62.300 -0.096 0.000 0.813 98 V CB 0.153 31.904 31.823 -0.121 0.000 1.065 98 V HN 0.576 nan 8.190 nan 0.000 0.457 99 F N 3.750 123.682 119.950 -0.030 0.000 2.382 99 F HA 0.928 5.455 4.527 -0.000 0.000 0.331 99 F C 0.596 176.373 175.800 -0.040 0.000 1.121 99 F CA -0.373 57.611 58.000 -0.027 0.000 1.183 99 F CB 0.469 39.458 39.000 -0.019 0.000 1.207 99 F HN 0.964 nan 8.300 nan 0.000 0.555 100 G N 1.759 110.627 108.800 0.114 0.000 3.067 100 G HA2 0.077 4.037 3.960 -0.000 0.000 0.686 100 G HA3 0.077 4.037 3.960 -0.000 0.000 0.686 100 G C -3.130 171.741 174.900 -0.048 0.000 1.119 100 G CA -1.420 43.686 45.100 0.009 0.000 0.790 100 G HN 0.681 nan 8.290 nan 0.000 0.605 101 P HA 0.423 nan 4.420 nan 0.000 0.270 101 P C 0.860 178.091 177.300 -0.116 0.000 1.221 101 P CA 0.362 63.460 63.100 -0.004 0.000 0.788 101 P CB 0.830 32.596 31.700 0.111 0.000 0.904 102 V N -2.309 117.590 119.914 -0.024 0.000 3.998 102 V HA 0.974 5.094 4.120 -0.000 0.000 0.297 102 V C -0.588 175.601 176.094 0.157 0.000 1.378 102 V CA -0.899 61.369 62.300 -0.053 0.000 0.949 102 V CB 0.790 32.593 31.823 -0.032 0.000 1.258 102 V HN 0.610 nan 8.190 nan 0.000 0.471 103 A N -0.689 122.217 122.820 0.143 0.000 2.515 103 A HA 0.726 5.046 4.320 -0.000 0.000 0.296 103 A C 0.505 178.161 177.584 0.120 0.000 1.094 103 A CA -0.802 51.355 52.037 0.202 0.000 0.718 103 A CB 1.627 20.776 19.000 0.250 0.000 1.307 103 A HN 0.738 nan 8.150 nan 0.000 0.408 104 R N 0.229 120.788 120.500 0.099 0.000 2.235 104 R HA -0.063 4.277 4.340 -0.000 0.000 0.213 104 R C 0.568 176.912 176.300 0.074 0.000 1.059 104 R CA 1.235 57.379 56.100 0.073 0.000 0.997 104 R CB 0.033 30.364 30.300 0.052 0.000 0.884 104 R HN 0.756 nan 8.270 nan 0.000 0.462 105 E N 1.193 121.445 120.200 0.086 0.000 2.110 105 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 105 E C 1.718 178.389 176.600 0.117 0.000 0.988 105 E CA 0.809 57.261 56.400 0.088 0.000 0.804 105 E CB -0.258 29.495 29.700 0.090 0.000 0.745 105 E HN 0.100 nan 8.360 nan 0.000 0.458 106 L N 0.373 121.681 121.223 0.140 0.000 2.263 106 L HA -0.167 4.173 4.340 -0.000 0.000 0.216 106 L C 2.261 179.252 176.870 0.203 0.000 1.111 106 L CA 1.414 56.391 54.840 0.228 0.000 0.773 106 L CB -0.491 41.667 42.059 0.165 0.000 0.906 106 L HN 0.028 nan 8.230 nan 0.000 0.439 107 R N 0.156 120.724 120.500 0.113 0.000 2.090 107 R HA -0.089 4.251 4.340 -0.000 0.000 0.228 107 R C 1.638 177.955 176.300 0.029 0.000 1.110 107 R CA 1.042 57.182 56.100 0.067 0.000 0.973 107 R CB 0.024 30.354 30.300 0.050 0.000 0.869 107 R HN 0.436 nan 8.270 nan 0.000 0.440 108 E N -0.183 120.036 120.200 0.032 0.000 2.494 108 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 108 E C 0.600 177.184 176.600 -0.027 0.000 1.074 108 E CA 0.170 56.572 56.400 0.004 0.000 0.867 108 E CB 0.502 30.211 29.700 0.016 0.000 0.924 108 E HN 0.110 nan 8.360 nan 0.000 0.502 109 K N -0.676 119.696 120.400 -0.048 0.000 2.373 109 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 109 K C 1.025 177.314 176.600 -0.517 0.000 1.054 109 K CA 0.502 56.678 56.287 -0.184 0.000 1.065 109 K CB 1.553 34.063 32.500 0.017 0.000 0.886 109 K HN 0.220 nan 8.250 nan 0.000 0.546 110 G N 1.595 110.186 108.800 -0.347 0.000 2.141 110 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.231 110 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.231 110 G C 0.129 174.814 174.900 -0.358 0.000 0.984 110 G CA -0.283 44.610 45.100 -0.345 0.000 0.660 110 G HN 0.208 nan 8.290 nan 0.000 0.525 111 F N 1.591 121.541 119.950 -0.002 0.000 2.777 111 F HA 0.326 4.853 4.527 0.000 0.000 0.291 111 F C 2.550 178.347 175.800 -0.004 0.000 1.187 111 F CA 0.305 58.302 58.000 -0.005 0.000 1.406 111 F CB -0.456 38.539 39.000 -0.009 0.000 0.982 111 F HN 0.381 nan 8.300 nan 0.000 0.509 112 M N -1.578 118.080 119.600 0.098 0.000 2.267 112 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 112 M C 2.082 178.424 176.300 0.070 0.000 1.063 112 M CA 1.584 56.926 55.300 0.069 0.000 1.090 112 M CB -0.494 32.123 32.600 0.029 0.000 1.392 112 M HN -0.034 nan 8.290 nan 0.000 0.422 113 K N 1.491 121.938 120.400 0.079 0.000 2.103 113 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 113 K C 1.924 178.561 176.600 0.062 0.000 1.048 113 K CA 1.257 57.583 56.287 0.065 0.000 0.930 113 K CB -0.360 32.182 32.500 0.071 0.000 0.716 113 K HN 0.452 nan 8.250 nan 0.000 0.444 114 I N 0.893 121.515 120.570 0.087 0.000 2.162 114 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 114 I C 2.440 178.578 176.117 0.034 0.000 1.076 114 I CA 1.082 62.408 61.300 0.043 0.000 1.353 114 I CB -1.457 36.559 38.000 0.027 0.000 1.063 114 I HN -0.020 nan 8.210 nan 0.000 0.408 115 V N 0.364 120.312 119.914 0.056 0.000 2.568 115 V HA -0.207 3.913 4.120 -0.000 0.000 0.253 115 V C 2.535 178.651 176.094 0.036 0.000 1.072 115 V CA 2.163 64.490 62.300 0.045 0.000 1.084 115 V CB -1.203 30.655 31.823 0.057 0.000 0.676 115 V HN 0.512 nan 8.190 nan 0.000 0.469 116 S N 0.650 116.371 115.700 0.036 0.000 2.387 116 S HA 0.043 4.513 4.470 -0.000 0.000 0.226 116 S C 1.859 176.476 174.600 0.028 0.000 1.026 116 S CA 1.582 59.800 58.200 0.030 0.000 0.972 116 S CB -0.631 62.586 63.200 0.028 0.000 0.814 116 S HN 0.601 nan 8.310 nan 0.000 0.477 117 L N 1.067 122.305 121.223 0.026 0.000 2.509 117 L HA 0.354 4.694 4.340 -0.000 0.000 0.222 117 L C 1.233 178.119 176.870 0.026 0.000 1.123 117 L CA 0.107 54.962 54.840 0.026 0.000 0.856 117 L CB -0.330 41.742 42.059 0.021 0.000 0.985 117 L HN 0.322 nan 8.230 nan 0.000 0.456 118 A N 1.198 124.029 122.820 0.019 0.000 2.350 118 A HA 0.294 4.614 4.320 -0.000 0.000 0.293 118 A C -1.339 176.263 177.584 0.031 0.000 1.231 118 A CA -1.227 50.820 52.037 0.016 0.000 0.883 118 A CB -0.052 18.949 19.000 0.002 0.000 1.133 118 A HN -0.026 nan 8.150 nan 0.000 0.533 119 P HA -0.182 nan 4.420 nan 0.000 0.213 119 P C 0.464 177.789 177.300 0.042 0.000 1.170 119 P CA 1.236 64.362 63.100 0.043 0.000 0.898 119 P CB 0.182 31.914 31.700 0.053 0.000 0.787 120 E N 0.757 120.986 120.200 0.048 0.000 1.924 120 E HA 0.221 4.571 4.350 -0.000 0.000 0.261 120 E C -0.731 175.906 176.600 0.061 0.000 1.088 120 E CA -0.414 56.019 56.400 0.055 0.000 0.909 120 E CB -0.668 29.072 29.700 0.067 0.000 1.112 120 E HN -0.184 nan 8.360 nan 0.000 0.425 121 V N 6.527 126.474 119.914 0.054 0.000 2.229 121 V HA 0.103 4.223 4.120 -0.000 0.000 0.245 121 V C 0.593 176.729 176.094 0.070 0.000 1.243 121 V CA 0.039 62.375 62.300 0.060 0.000 1.176 121 V CB -0.711 31.141 31.823 0.048 0.000 1.323 121 V HN 0.677 nan 8.190 nan 0.000 0.499 122 L N 0.000 121.283 121.223 0.100 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.897 54.840 0.095 0.000 0.813 122 L CB 0.000 42.134 42.059 0.125 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502