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 1r2k_1_B DATA FIRST_RESID 2 DATA SEQUENCE QVSTEFIPTR IAILTVSNRR GEEDDTSGHY LRDSAQEAGH HVVDKAIVKE DATA SEQUENCE NRYAIRAQVS AWIASDDVQV VLITGGTGLT EGDQAPEALL PLFDREVEGF DATA SEQUENCE GEVFRXLSFE EIGTSTLQSR AVAGVANKTL IFAXPGSTKA CRTAWENIIA DATA SEQUENCE PQLDARTRPC NFHPHLKK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.000 176.000 -0.001 0.000 1.003 2 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 2 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 3 V N 1.998 121.912 119.914 -0.000 0.000 2.487 3 V HA 0.687 4.807 4.120 -0.000 0.000 0.298 3 V C -0.332 175.754 176.094 -0.013 0.000 1.028 3 V CA -0.195 62.099 62.300 -0.009 0.000 0.860 3 V CB 1.493 33.307 31.823 -0.014 0.000 0.991 3 V HN 0.325 nan 8.190 nan 0.000 0.427 4 S N 2.829 118.506 115.700 -0.038 0.000 2.632 4 S HA 0.296 4.766 4.470 -0.000 0.000 0.271 4 S C 1.279 175.853 174.600 -0.044 0.000 1.260 4 S CA 0.288 58.453 58.200 -0.058 0.000 1.010 4 S CB 1.578 64.691 63.200 -0.146 0.000 0.965 4 S HN 0.992 nan 8.310 nan 0.000 0.534 5 T N -0.037 114.497 114.554 -0.033 0.000 3.057 5 T HA 0.212 4.562 4.350 -0.000 0.000 0.254 5 T C 0.388 175.082 174.700 -0.011 0.000 1.094 5 T CA 0.064 62.154 62.100 -0.017 0.000 1.088 5 T CB -0.413 68.450 68.868 -0.009 0.000 0.934 5 T HN 0.807 nan 8.240 nan 0.000 0.497 6 E N 0.441 120.625 120.200 -0.026 0.000 2.277 6 E HA 0.515 4.865 4.350 -0.000 0.000 0.266 6 E C -1.207 175.383 176.600 -0.016 0.000 0.901 6 E CA -1.334 55.065 56.400 -0.001 0.000 0.782 6 E CB 1.225 30.923 29.700 -0.003 0.000 1.228 6 E HN 0.144 nan 8.360 nan 0.000 0.424 7 F N 2.638 122.531 119.950 -0.095 0.000 2.529 7 F HA 0.291 4.818 4.527 -0.000 0.000 0.365 7 F C -0.609 175.108 175.800 -0.139 0.000 1.102 7 F CA -0.027 57.901 58.000 -0.121 0.000 1.271 7 F CB 0.406 39.332 39.000 -0.123 0.000 1.120 7 F HN 0.378 nan 8.300 nan 0.000 0.579 8 I N 8.101 128.098 120.570 -0.956 0.000 2.411 8 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 8 I C -2.328 173.233 176.117 -0.927 0.000 1.012 8 I CA -2.152 58.727 61.300 -0.701 0.000 1.119 8 I CB 1.473 39.134 38.000 -0.565 0.000 1.261 8 I HN 0.459 nan 8.210 nan 0.000 0.448 9 P HA 0.044 nan 4.420 nan 0.000 0.265 9 P C -0.219 177.029 177.300 -0.087 0.000 1.193 9 P CA 0.080 62.984 63.100 -0.326 0.000 0.765 9 P CB 0.501 31.983 31.700 -0.364 0.000 0.823 10 T N 0.677 115.359 114.554 0.214 0.000 2.945 10 T HA 0.570 4.920 4.350 -0.000 0.000 0.286 10 T C -0.050 174.696 174.700 0.075 0.000 1.025 10 T CA -1.109 61.050 62.100 0.098 0.000 1.039 10 T CB 1.133 70.006 68.868 0.008 0.000 1.068 10 T HN 0.103 nan 8.240 nan 0.000 0.497 11 R N 1.239 121.763 120.500 0.040 0.000 2.198 11 R HA 0.568 4.908 4.340 -0.000 0.000 0.339 11 R C -0.595 175.673 176.300 -0.053 0.000 1.020 11 R CA -0.240 55.880 56.100 0.032 0.000 0.864 11 R CB 0.251 30.567 30.300 0.027 0.000 1.105 11 R HN 0.601 nan 8.270 nan 0.000 0.463 12 I N 1.920 122.450 120.570 -0.067 0.000 2.441 12 I HA 0.512 4.682 4.170 -0.000 0.000 0.295 12 I C -0.063 175.900 176.117 -0.258 0.000 0.994 12 I CA -0.844 60.368 61.300 -0.145 0.000 1.144 12 I CB 2.076 40.014 38.000 -0.103 0.000 1.314 12 I HN 0.555 nan 8.210 nan 0.000 0.445 13 A N 7.379 129.944 122.820 -0.425 0.000 2.342 13 A HA 0.831 5.151 4.320 -0.000 0.000 0.323 13 A C -0.712 176.576 177.584 -0.493 0.000 1.125 13 A CA -0.512 51.079 52.037 -0.744 0.000 0.785 13 A CB 0.911 18.864 19.000 -1.745 0.000 1.221 13 A HN 0.649 nan 8.150 nan 0.000 0.463 14 I N 2.111 122.501 120.570 -0.299 0.000 2.474 14 I HA 0.448 4.618 4.170 -0.000 0.000 0.294 14 I C -1.090 175.112 176.117 0.141 0.000 1.005 14 I CA -0.773 60.489 61.300 -0.064 0.000 1.113 14 I CB 1.877 39.841 38.000 -0.059 0.000 1.289 14 I HN 0.578 nan 8.210 nan 0.000 0.436 15 L N 5.398 126.736 121.223 0.192 0.000 2.410 15 L HA 0.555 4.895 4.340 -0.000 0.000 0.270 15 L C -0.691 176.251 176.870 0.119 0.000 0.983 15 L CA 0.169 55.154 54.840 0.241 0.000 0.822 15 L CB 2.167 44.425 42.059 0.332 0.000 1.285 15 L HN 0.476 nan 8.230 nan 0.000 0.409 16 T N 4.232 118.834 114.554 0.080 0.000 2.779 16 T HA 0.566 4.916 4.350 -0.000 0.000 0.280 16 T C -0.722 173.995 174.700 0.028 0.000 0.987 16 T CA -0.337 61.785 62.100 0.038 0.000 0.966 16 T CB 1.369 70.239 68.868 0.004 0.000 0.933 16 T HN 0.341 nan 8.240 nan 0.000 0.442 17 V N 3.534 123.462 119.914 0.023 0.000 2.350 17 V HA 0.755 4.875 4.120 -0.000 0.000 0.276 17 V C 0.068 176.165 176.094 0.006 0.000 1.028 17 V CA -0.274 62.033 62.300 0.010 0.000 0.860 17 V CB 1.095 32.923 31.823 0.008 0.000 0.990 17 V HN 0.945 nan 8.190 nan 0.000 0.453 18 S N 3.501 119.201 115.700 0.001 0.000 2.604 18 S HA 0.289 4.759 4.470 -0.000 0.000 0.296 18 S C 0.265 174.865 174.600 -0.001 0.000 1.097 18 S CA -0.620 57.581 58.200 0.000 0.000 0.883 18 S CB 1.137 64.337 63.200 -0.001 0.000 1.081 18 S HN 0.751 nan 8.310 nan 0.000 0.448 19 N N 2.115 120.816 118.700 0.001 0.000 2.250 19 N HA 0.000 4.740 4.740 -0.000 0.000 0.181 19 N C 1.976 177.488 175.510 0.002 0.000 1.017 19 N CA 0.849 53.900 53.050 0.002 0.000 0.866 19 N CB -0.012 38.477 38.487 0.003 0.000 0.985 19 N HN 0.698 nan 8.380 nan 0.000 0.429 20 R N 0.617 121.118 120.500 0.002 0.000 2.105 20 R HA 0.217 4.557 4.340 -0.000 0.000 0.214 20 R C 0.377 176.677 176.300 0.001 0.000 1.091 20 R CA -0.198 55.904 56.100 0.003 0.000 1.007 20 R CB -0.160 30.143 30.300 0.004 0.000 0.912 20 R HN -0.152 nan 8.270 nan 0.000 0.450 21 R N 1.784 122.283 120.500 -0.003 0.000 2.478 21 R HA 0.034 4.374 4.340 -0.000 0.000 0.281 21 R C -0.147 176.147 176.300 -0.010 0.000 0.939 21 R CA 1.418 57.511 56.100 -0.011 0.000 1.120 21 R CB 0.383 30.672 30.300 -0.018 0.000 0.885 21 R HN 0.547 nan 8.270 nan 0.000 0.415 22 G N 1.259 110.053 108.800 -0.010 0.000 2.498 22 G HA2 0.200 4.160 3.960 -0.000 0.000 0.312 22 G HA3 0.200 4.160 3.960 -0.000 0.000 0.312 22 G C -0.022 174.872 174.900 -0.009 0.000 1.230 22 G CA -0.586 44.514 45.100 -0.001 0.000 0.968 22 G HN 0.508 nan 8.290 nan 0.000 0.481 23 E N 0.335 120.542 120.200 0.012 0.000 2.136 23 E HA -0.192 4.158 4.350 -0.000 0.000 0.202 23 E C 2.348 179.007 176.600 0.099 0.000 1.019 23 E CA 1.611 58.032 56.400 0.035 0.000 0.819 23 E CB 0.099 29.858 29.700 0.098 0.000 0.739 23 E HN 0.655 nan 8.360 nan 0.000 0.458 24 E N 0.742 121.005 120.200 0.105 0.000 2.058 24 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 24 E C 1.264 177.929 176.600 0.108 0.000 0.997 24 E CA 1.564 58.042 56.400 0.131 0.000 0.801 24 E CB -0.574 29.169 29.700 0.073 0.000 0.746 24 E HN 0.465 nan 8.360 nan 0.000 0.450 25 D N 0.516 120.938 120.400 0.037 0.000 2.491 25 D HA 0.015 4.655 4.640 -0.000 0.000 0.228 25 D C -0.398 175.876 176.300 -0.043 0.000 1.183 25 D CA -0.309 53.700 54.000 0.015 0.000 0.827 25 D CB -0.088 40.720 40.800 0.014 0.000 0.989 25 D HN -0.165 nan 8.370 nan 0.000 0.494 26 D N 0.208 120.516 120.400 -0.154 0.000 2.639 26 D HA 0.082 4.722 4.640 -0.000 0.000 0.233 26 D C 0.738 176.846 176.300 -0.321 0.000 1.161 26 D CA -0.164 53.679 54.000 -0.261 0.000 1.003 26 D CB 0.459 41.036 40.800 -0.371 0.000 1.034 26 D HN -0.016 nan 8.370 nan 0.000 0.514 27 T N -0.510 113.992 114.554 -0.087 0.000 2.821 27 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 27 T C 1.885 176.621 174.700 0.060 0.000 1.046 27 T CA 0.977 63.091 62.100 0.024 0.000 1.139 27 T CB 0.030 68.927 68.868 0.047 0.000 0.871 27 T HN 0.206 nan 8.240 nan 0.000 0.454 28 S N 1.058 116.774 115.700 0.027 0.000 2.387 28 S HA 0.054 4.524 4.470 -0.000 0.000 0.226 28 S C 2.504 177.151 174.600 0.078 0.000 1.026 28 S CA 0.887 59.137 58.200 0.083 0.000 0.972 28 S CB -0.788 62.443 63.200 0.051 0.000 0.814 28 S HN 0.640 nan 8.310 nan 0.000 0.477 29 G N 1.879 110.664 108.800 -0.025 0.000 2.421 29 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 29 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 29 G C 1.197 176.095 174.900 -0.005 0.000 1.171 29 G CA 0.833 45.903 45.100 -0.051 0.000 0.775 29 G HN 0.460 nan 8.290 nan 0.000 0.543 30 H N -1.005 118.077 119.070 0.020 0.000 2.353 30 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 30 H C 2.123 177.432 175.328 -0.033 0.000 1.090 30 H CA 1.157 57.202 56.048 -0.005 0.000 1.327 30 H CB -0.745 29.027 29.762 0.018 0.000 1.383 30 H HN 0.476 nan 8.280 nan 0.000 0.508 31 Y N 1.418 121.746 120.300 0.047 0.000 2.128 31 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 31 Y C 2.390 178.195 175.900 -0.158 0.000 1.154 31 Y CA 1.319 59.396 58.100 -0.039 0.000 1.149 31 Y CB -0.652 37.792 38.460 -0.027 0.000 0.976 31 Y HN 0.039 nan 8.280 nan 0.000 0.505 32 L N -0.020 121.003 121.223 -0.332 0.000 2.056 32 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 32 L C 2.814 179.347 176.870 -0.562 0.000 1.078 32 L CA 1.687 56.188 54.840 -0.567 0.000 0.749 32 L CB -0.641 41.267 42.059 -0.251 0.000 0.901 32 L HN 0.170 nan 8.230 nan 0.000 0.433 33 R N 0.444 120.766 120.500 -0.296 0.000 2.080 33 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 33 R C 1.855 177.999 176.300 -0.260 0.000 1.137 33 R CA 2.218 58.187 56.100 -0.218 0.000 0.943 33 R CB -0.243 30.011 30.300 -0.076 0.000 0.846 33 R HN 0.313 nan 8.270 nan 0.000 0.431 34 D N -0.054 120.189 120.400 -0.262 0.000 2.117 34 D HA -0.095 4.544 4.640 -0.000 0.000 0.197 34 D C 2.026 178.131 176.300 -0.325 0.000 0.987 34 D CA 1.513 55.371 54.000 -0.236 0.000 0.829 34 D CB -0.266 40.429 40.800 -0.176 0.000 0.961 34 D HN 0.184 nan 8.370 nan 0.000 0.460 35 S N 0.494 115.831 115.700 -0.604 0.000 2.368 35 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 35 S C 2.113 176.440 174.600 -0.454 0.000 1.030 35 S CA 1.106 58.915 58.200 -0.651 0.000 0.999 35 S CB -0.262 62.129 63.200 -1.348 0.000 0.844 35 S HN 0.371 nan 8.310 nan 0.000 0.459 36 A N 1.627 124.062 122.820 -0.642 0.000 1.877 36 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 36 A C 2.136 179.734 177.584 0.024 0.000 1.186 36 A CA 1.576 53.468 52.037 -0.242 0.000 0.620 36 A CB -0.737 18.077 19.000 -0.311 0.000 0.822 36 A HN 0.561 nan 8.150 nan 0.000 0.443 37 Q N -0.945 118.814 119.800 -0.070 0.000 2.084 37 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 37 Q C 2.135 178.111 176.000 -0.039 0.000 0.978 37 Q CA 1.564 57.354 55.803 -0.021 0.000 0.844 37 Q CB -0.235 28.479 28.738 -0.040 0.000 0.898 37 Q HN 0.882 nan 8.270 nan 0.000 0.426 38 E N 0.582 120.744 120.200 -0.063 0.000 2.204 38 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 38 E C 1.619 178.172 176.600 -0.079 0.000 0.990 38 E CA 0.889 57.252 56.400 -0.062 0.000 0.821 38 E CB -0.014 29.654 29.700 -0.053 0.000 0.750 38 E HN 0.335 nan 8.360 nan 0.000 0.477 39 A N -0.113 122.693 122.820 -0.024 0.000 2.167 39 A HA 0.213 4.533 4.320 -0.000 0.000 0.214 39 A C 1.816 179.097 177.584 -0.505 0.000 1.151 39 A CA 1.062 53.035 52.037 -0.106 0.000 0.735 39 A CB -0.226 18.926 19.000 0.253 0.000 0.802 39 A HN 0.522 nan 8.150 nan 0.000 0.467 40 G N -2.139 106.458 108.800 -0.340 0.000 2.211 40 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.201 40 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.201 40 G C 0.133 174.943 174.900 -0.150 0.000 0.997 40 G CA 0.093 44.951 45.100 -0.402 0.000 0.652 40 G HN 0.609 nan 8.290 nan 0.000 0.500 41 H N 0.833 119.987 119.070 0.140 0.000 2.607 41 H HA 0.413 4.969 4.556 -0.000 0.000 0.367 41 H C 0.064 175.363 175.328 -0.047 0.000 1.181 41 H CA 0.203 56.277 56.048 0.043 0.000 1.402 41 H CB 0.472 30.320 29.762 0.145 0.000 1.474 41 H HN 0.323 nan 8.280 nan 0.000 0.596 42 H N 0.792 119.982 119.070 0.200 0.000 2.488 42 H HA 0.185 4.741 4.556 -0.000 0.000 0.322 42 H C -0.227 175.123 175.328 0.036 0.000 1.078 42 H CA -0.622 55.477 56.048 0.085 0.000 1.260 42 H CB 0.891 30.687 29.762 0.057 0.000 1.425 42 H HN 0.163 nan 8.280 nan 0.000 0.471 43 V N 5.026 125.008 119.914 0.114 0.000 2.353 43 V HA -0.015 4.105 4.120 -0.000 0.000 0.264 43 V C 1.553 177.642 176.094 -0.007 0.000 1.049 43 V CA -0.237 62.066 62.300 0.006 0.000 0.896 43 V CB 0.848 32.654 31.823 -0.029 0.000 1.025 43 V HN 0.746 nan 8.190 nan 0.000 0.475 44 V N 0.453 120.337 119.914 -0.050 0.000 3.608 44 V HA 0.400 4.520 4.120 -0.000 0.000 0.269 44 V C 0.344 176.393 176.094 -0.075 0.000 1.245 44 V CA 0.654 62.922 62.300 -0.054 0.000 1.138 44 V CB 0.142 31.934 31.823 -0.051 0.000 0.841 44 V HN 0.759 nan 8.190 nan 0.000 0.451 45 D N -0.245 120.077 120.400 -0.130 0.000 2.683 45 D HA 0.454 5.093 4.640 -0.000 0.000 0.246 45 D C -1.531 174.736 176.300 -0.055 0.000 1.238 45 D CA -0.434 53.532 54.000 -0.058 0.000 0.759 45 D CB 2.443 43.214 40.800 -0.048 0.000 1.349 45 D HN 0.299 nan 8.370 nan 0.000 0.426 46 K N 1.138 121.605 120.400 0.111 0.000 2.561 46 K HA 0.783 5.103 4.320 -0.000 0.000 0.254 46 K C -2.018 174.714 176.600 0.219 0.000 0.942 46 K CA -0.565 55.805 56.287 0.139 0.000 0.818 46 K CB 1.630 34.171 32.500 0.068 0.000 1.306 46 K HN 0.433 nan 8.250 nan 0.000 0.435 47 A N 4.048 127.023 122.820 0.260 0.000 2.594 47 A HA 0.774 5.094 4.320 -0.000 0.000 0.291 47 A C -1.493 176.156 177.584 0.108 0.000 1.105 47 A CA -0.846 51.293 52.037 0.170 0.000 0.694 47 A CB 1.168 20.258 19.000 0.151 0.000 1.291 47 A HN 0.594 nan 8.150 nan 0.000 0.410 48 I N 1.458 122.060 120.570 0.053 0.000 2.447 48 I HA 0.526 4.696 4.170 -0.000 0.000 0.287 48 I C -0.421 175.701 176.117 0.008 0.000 1.023 48 I CA -0.949 60.367 61.300 0.027 0.000 1.083 48 I CB 1.867 39.874 38.000 0.012 0.000 1.245 48 I HN 0.629 nan 8.210 nan 0.000 0.434 49 V N 2.746 122.659 119.914 -0.001 0.000 3.046 49 V HA 0.650 4.770 4.120 -0.000 0.000 0.316 49 V C -0.182 175.905 176.094 -0.011 0.000 1.104 49 V CA -1.015 61.275 62.300 -0.016 0.000 1.006 49 V CB 1.836 33.635 31.823 -0.040 0.000 1.058 49 V HN 0.463 nan 8.190 nan 0.000 0.440 50 K N 0.909 121.302 120.400 -0.011 0.000 2.180 50 K HA 0.268 4.588 4.320 -0.000 0.000 0.251 50 K C 0.728 177.320 176.600 -0.014 0.000 1.014 50 K CA 0.064 56.347 56.287 -0.007 0.000 0.913 50 K CB 0.482 32.982 32.500 0.001 0.000 1.008 50 K HN 0.849 nan 8.250 nan 0.000 0.490 51 E N 0.943 121.137 120.200 -0.011 0.000 2.357 51 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 51 E C 0.242 176.821 176.600 -0.036 0.000 1.177 51 E CA -0.026 56.362 56.400 -0.020 0.000 0.998 51 E CB -0.138 29.555 29.700 -0.011 0.000 1.106 51 E HN 0.268 nan 8.360 nan 0.000 0.470 52 N N 1.853 120.532 118.700 -0.035 0.000 2.458 52 N HA -0.006 4.734 4.740 -0.000 0.000 0.270 52 N C 0.907 176.333 175.510 -0.139 0.000 1.102 52 N CA -0.030 52.992 53.050 -0.046 0.000 0.967 52 N CB 0.952 39.451 38.487 0.021 0.000 1.078 52 N HN 0.142 nan 8.380 nan 0.000 0.471 53 R N 3.852 124.174 120.500 -0.296 0.000 2.105 53 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 53 R C 0.675 176.659 176.300 -0.528 0.000 1.135 53 R CA 1.623 57.442 56.100 -0.468 0.000 0.967 53 R CB -0.221 29.687 30.300 -0.653 0.000 0.861 53 R HN 0.681 nan 8.270 nan 0.000 0.442 54 Y N -0.092 120.180 120.300 -0.046 0.000 2.337 54 Y HA 0.114 4.664 4.550 -0.000 0.000 0.293 54 Y C 2.567 178.429 175.900 -0.063 0.000 1.123 54 Y CA 0.675 58.744 58.100 -0.052 0.000 1.201 54 Y CB -0.224 38.210 38.460 -0.043 0.000 1.011 54 Y HN 0.209 nan 8.280 nan 0.000 0.545 55 A N 0.469 123.306 122.820 0.029 0.000 1.929 55 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 55 A C 2.139 179.675 177.584 -0.079 0.000 1.176 55 A CA 1.332 53.358 52.037 -0.019 0.000 0.628 55 A CB -0.931 18.060 19.000 -0.016 0.000 0.816 55 A HN 0.465 nan 8.150 nan 0.000 0.444 56 I N -0.890 119.623 120.570 -0.095 0.000 2.179 56 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 56 I C 2.758 178.802 176.117 -0.121 0.000 1.088 56 I CA 1.387 62.622 61.300 -0.108 0.000 1.357 56 I CB -0.333 37.605 38.000 -0.103 0.000 1.051 56 I HN 0.261 nan 8.210 nan 0.000 0.409 57 R N 0.606 121.038 120.500 -0.113 0.000 2.096 57 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 57 R C 2.440 178.684 176.300 -0.093 0.000 1.127 57 R CA 1.424 57.468 56.100 -0.094 0.000 0.968 57 R CB -0.385 29.872 30.300 -0.071 0.000 0.861 57 R HN 0.389 nan 8.270 nan 0.000 0.440 58 A N 0.582 123.348 122.820 -0.090 0.000 1.873 58 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 58 A C 2.089 179.547 177.584 -0.211 0.000 1.186 58 A CA 1.352 53.324 52.037 -0.109 0.000 0.616 58 A CB -0.414 18.539 19.000 -0.079 0.000 0.823 58 A HN 0.200 nan 8.150 nan 0.000 0.442 59 Q N -0.064 119.560 119.800 -0.294 0.000 2.046 59 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 59 Q C 1.871 177.447 176.000 -0.707 0.000 0.975 59 Q CA 2.250 57.709 55.803 -0.574 0.000 0.836 59 Q CB -0.631 27.734 28.738 -0.621 0.000 0.896 59 Q HN 0.306 nan 8.270 nan 0.000 0.428 60 V N 0.216 119.903 119.914 -0.378 0.000 2.407 60 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 60 V C 2.208 178.282 176.094 -0.034 0.000 1.055 60 V CA 1.883 64.110 62.300 -0.122 0.000 1.049 60 V CB -0.626 31.201 31.823 0.006 0.000 0.662 60 V HN 0.323 nan 8.190 nan 0.000 0.455 61 S N 0.156 115.809 115.700 -0.078 0.000 2.402 61 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 61 S C 2.225 176.815 174.600 -0.016 0.000 1.021 61 S CA 1.209 59.393 58.200 -0.026 0.000 0.974 61 S CB -0.355 62.824 63.200 -0.036 0.000 0.800 61 S HN 0.647 nan 8.310 nan 0.000 0.484 62 A N 1.162 123.926 122.820 -0.093 0.000 1.902 62 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 62 A C 1.806 179.446 177.584 0.093 0.000 1.181 62 A CA 1.203 53.205 52.037 -0.057 0.000 0.623 62 A CB -0.794 18.102 19.000 -0.172 0.000 0.818 62 A HN 0.635 nan 8.150 nan 0.000 0.443 63 W N -0.254 121.050 121.300 0.006 0.000 2.402 63 W HA 0.029 4.689 4.660 -0.000 0.000 0.286 63 W C 1.993 178.513 176.519 0.002 0.000 1.221 63 W CA 0.159 57.507 57.345 0.005 0.000 1.257 63 W CB -0.961 28.502 29.460 0.005 0.000 1.120 63 W HN 0.290 nan 8.180 nan 0.000 0.551 64 I N 0.240 120.941 120.570 0.218 0.000 2.315 64 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 64 I C 2.402 178.573 176.117 0.090 0.000 1.117 64 I CA 1.519 62.895 61.300 0.127 0.000 1.404 64 I CB -0.616 37.441 38.000 0.095 0.000 1.071 64 I HN -0.167 nan 8.210 nan 0.000 0.419 65 A N 0.133 123.005 122.820 0.086 0.000 2.123 65 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 65 A C 1.401 179.026 177.584 0.067 0.000 1.152 65 A CA 0.452 52.526 52.037 0.061 0.000 0.728 65 A CB -0.424 18.602 19.000 0.044 0.000 0.814 65 A HN 0.457 nan 8.150 nan 0.000 0.464 66 S N -0.171 115.588 115.700 0.098 0.000 2.593 66 S HA 0.144 4.614 4.470 -0.000 0.000 0.269 66 S C 0.223 174.861 174.600 0.063 0.000 1.334 66 S CA -0.053 58.202 58.200 0.093 0.000 1.015 66 S CB 0.757 64.043 63.200 0.143 0.000 0.912 66 S HN 0.320 nan 8.310 nan 0.000 0.541 67 D N 0.717 121.147 120.400 0.050 0.000 2.194 67 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 67 D C 1.362 177.679 176.300 0.028 0.000 0.964 67 D CA 1.285 55.306 54.000 0.034 0.000 0.846 67 D CB -0.147 40.671 40.800 0.030 0.000 0.962 67 D HN 0.867 nan 8.370 nan 0.000 0.490 68 D N 0.318 120.735 120.400 0.029 0.000 2.338 68 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 68 D C 0.743 177.037 176.300 -0.010 0.000 0.997 68 D CA 0.099 54.108 54.000 0.015 0.000 0.880 68 D CB 0.027 40.836 40.800 0.016 0.000 0.980 68 D HN -0.096 nan 8.370 nan 0.000 0.509 69 V N 1.905 121.803 119.914 -0.026 0.000 2.439 69 V HA 0.059 4.179 4.120 -0.000 0.000 0.271 69 V C 1.230 177.290 176.094 -0.057 0.000 1.040 69 V CA 0.072 62.317 62.300 -0.092 0.000 1.002 69 V CB 1.119 32.827 31.823 -0.191 0.000 1.000 69 V HN 0.086 nan 8.190 nan 0.000 0.477 70 Q N 3.305 123.065 119.800 -0.067 0.000 2.373 70 Q HA 0.230 4.570 4.340 -0.000 0.000 0.210 70 Q C -0.223 175.721 176.000 -0.094 0.000 0.913 70 Q CA 0.477 56.245 55.803 -0.058 0.000 0.911 70 Q CB 1.175 29.891 28.738 -0.036 0.000 1.040 70 Q HN 0.631 nan 8.270 nan 0.000 0.521 71 V N 0.915 120.763 119.914 -0.109 0.000 2.686 71 V HA 0.344 4.464 4.120 -0.000 0.000 0.306 71 V C -0.836 175.191 176.094 -0.112 0.000 1.065 71 V CA -0.841 61.396 62.300 -0.105 0.000 0.894 71 V CB 2.326 34.105 31.823 -0.073 0.000 1.004 71 V HN -0.193 nan 8.190 nan 0.000 0.424 72 V N 5.772 125.652 119.914 -0.057 0.000 2.409 72 V HA 0.513 4.633 4.120 -0.000 0.000 0.291 72 V C -0.392 175.740 176.094 0.064 0.000 1.020 72 V CA -0.460 61.828 62.300 -0.019 0.000 0.848 72 V CB 1.670 33.564 31.823 0.118 0.000 0.990 72 V HN 0.644 nan 8.190 nan 0.000 0.430 73 L N 6.429 127.678 121.223 0.043 0.000 2.287 73 L HA 0.636 4.976 4.340 -0.000 0.000 0.287 73 L C -0.640 176.289 176.870 0.098 0.000 1.022 73 L CA -0.302 54.590 54.840 0.087 0.000 0.814 73 L CB 1.487 43.565 42.059 0.031 0.000 1.217 73 L HN 0.485 nan 8.230 nan 0.000 0.420 74 I N 2.012 122.654 120.570 0.120 0.000 2.433 74 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 74 I C -0.017 176.156 176.117 0.093 0.000 1.001 74 I CA -0.404 60.965 61.300 0.115 0.000 1.119 74 I CB 2.278 40.352 38.000 0.122 0.000 1.289 74 I HN 0.452 nan 8.210 nan 0.000 0.438 75 T N 4.082 118.680 114.554 0.075 0.000 2.824 75 T HA 0.753 5.103 4.350 -0.000 0.000 0.282 75 T C -0.275 174.453 174.700 0.047 0.000 0.993 75 T CA 0.141 62.277 62.100 0.061 0.000 0.967 75 T CB 1.114 70.017 68.868 0.059 0.000 0.960 75 T HN 1.187 nan 8.240 nan 0.000 0.441 76 G N 2.093 110.919 108.800 0.044 0.000 2.663 76 G HA2 0.400 4.360 3.960 -0.000 0.000 0.686 76 G HA3 0.400 4.360 3.960 -0.000 0.000 0.686 76 G C 0.618 175.536 174.900 0.030 0.000 1.246 76 G CA 0.281 45.401 45.100 0.034 0.000 0.795 76 G HN 2.130 nan 8.290 nan 0.000 0.627 77 G N -1.069 107.745 108.800 0.023 0.000 2.136 77 G HA2 0.072 4.032 3.960 -0.000 0.000 0.242 77 G HA3 0.072 4.032 3.960 -0.000 0.000 0.242 77 G C 1.310 176.222 174.900 0.019 0.000 0.989 77 G CA 1.745 46.853 45.100 0.014 0.000 0.682 77 G HN 2.636 nan 8.290 nan 0.000 0.522 78 T N -1.731 112.844 114.554 0.034 0.000 3.069 78 T HA 0.541 4.891 4.350 -0.000 0.000 0.252 78 T C 1.553 176.281 174.700 0.046 0.000 1.053 78 T CA 1.091 63.217 62.100 0.044 0.000 0.964 78 T CB 0.614 69.519 68.868 0.062 0.000 1.005 78 T HN 1.326 nan 8.240 nan 0.000 0.532 79 G N 1.081 109.904 108.800 0.039 0.000 2.631 79 G HA2 0.443 4.403 3.960 -0.000 0.000 0.271 79 G HA3 0.443 4.403 3.960 -0.000 0.000 0.271 79 G C 0.496 175.414 174.900 0.030 0.000 1.302 79 G CA -0.694 44.429 45.100 0.038 0.000 1.002 79 G HN 0.438 nan 8.290 nan 0.000 0.519 80 L N 0.357 121.597 121.223 0.029 0.000 2.628 80 L HA 0.159 4.499 4.340 -0.000 0.000 0.229 80 L C 1.938 178.818 176.870 0.016 0.000 1.137 80 L CA 0.109 54.963 54.840 0.023 0.000 0.909 80 L CB -0.653 41.421 42.059 0.026 0.000 1.137 80 L HN 0.684 nan 8.230 nan 0.000 0.470 81 T N -3.584 110.978 114.554 0.014 0.000 2.729 81 T HA 0.016 4.365 4.350 -0.000 0.000 0.298 81 T C 1.064 175.768 174.700 0.006 0.000 1.013 81 T CA -0.190 61.916 62.100 0.010 0.000 0.957 81 T CB 1.478 70.353 68.868 0.010 0.000 1.130 81 T HN 0.045 nan 8.240 nan 0.000 0.526 82 E N -0.012 120.190 120.200 0.004 0.000 2.112 82 E HA 0.132 4.482 4.350 -0.000 0.000 0.190 82 E C 2.174 178.772 176.600 -0.003 0.000 0.979 82 E CA 1.528 57.929 56.400 0.002 0.000 0.814 82 E CB -1.001 28.702 29.700 0.004 0.000 0.762 82 E HN 0.842 nan 8.360 nan 0.000 0.460 83 G N -0.251 108.548 108.800 -0.002 0.000 2.813 83 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.209 83 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.209 83 G C -0.025 174.867 174.900 -0.013 0.000 1.150 83 G CA -0.060 45.036 45.100 -0.006 0.000 0.785 83 G HN 0.098 nan 8.290 nan 0.000 0.535 84 D N 1.060 121.455 120.400 -0.009 0.000 2.344 84 D HA 0.164 4.804 4.640 -0.000 0.000 0.253 84 D C 0.641 176.926 176.300 -0.024 0.000 1.255 84 D CA 0.240 54.235 54.000 -0.009 0.000 0.894 84 D CB 1.199 42.001 40.800 0.004 0.000 1.067 84 D HN 0.157 nan 8.370 nan 0.000 0.492 85 Q N 0.928 120.703 119.800 -0.041 0.000 2.189 85 Q HA 0.166 4.506 4.340 -0.000 0.000 0.223 85 Q C 1.526 177.479 176.000 -0.078 0.000 0.828 85 Q CA -0.177 55.583 55.803 -0.072 0.000 0.967 85 Q CB 1.000 29.671 28.738 -0.111 0.000 1.139 85 Q HN 0.457 nan 8.270 nan 0.000 0.497 86 A N 2.435 125.227 122.820 -0.047 0.000 1.873 86 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 86 A C -0.515 177.036 177.584 -0.056 0.000 1.193 86 A CA 1.546 53.559 52.037 -0.039 0.000 0.629 86 A CB -1.424 17.578 19.000 0.003 0.000 0.826 86 A HN 0.205 nan 8.150 nan 0.000 0.447 87 P HA -0.114 nan 4.420 nan 0.000 0.215 87 P C 0.995 178.232 177.300 -0.105 0.000 1.153 87 P CA 1.544 64.616 63.100 -0.046 0.000 0.853 87 P CB -0.066 31.633 31.700 -0.001 0.000 0.788 88 E N -0.433 119.710 120.200 -0.095 0.000 2.110 88 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 88 E C 2.105 178.609 176.600 -0.160 0.000 0.988 88 E CA 1.490 57.821 56.400 -0.115 0.000 0.804 88 E CB -1.078 28.561 29.700 -0.101 0.000 0.745 88 E HN 0.146 nan 8.360 nan 0.000 0.458 89 A N 0.128 122.844 122.820 -0.173 0.000 1.929 89 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 89 A C 2.078 179.529 177.584 -0.223 0.000 1.176 89 A CA 0.998 52.917 52.037 -0.197 0.000 0.628 89 A CB -0.386 18.504 19.000 -0.183 0.000 0.816 89 A HN 0.184 nan 8.150 nan 0.000 0.444 90 L N -0.754 120.305 121.223 -0.273 0.000 2.168 90 L HA 0.017 4.357 4.340 -0.000 0.000 0.203 90 L C 2.390 178.723 176.870 -0.895 0.000 1.078 90 L CA 0.345 54.900 54.840 -0.474 0.000 0.780 90 L CB -0.602 41.223 42.059 -0.390 0.000 0.939 90 L HN 0.284 nan 8.230 nan 0.000 0.451 91 L N 0.757 121.541 121.223 -0.732 0.000 2.034 91 L HA -0.194 4.146 4.340 -0.000 0.000 0.217 91 L C -0.083 176.518 176.870 -0.450 0.000 1.077 91 L CA 1.703 56.133 54.840 -0.685 0.000 0.769 91 L CB -2.133 39.773 42.059 -0.256 0.000 0.890 91 L HN 0.316 nan 8.230 nan 0.000 0.435 92 P HA -0.131 nan 4.420 nan 0.000 0.230 92 P C 1.653 178.880 177.300 -0.123 0.000 1.158 92 P CA 1.246 64.257 63.100 -0.148 0.000 0.769 92 P CB 0.116 31.750 31.700 -0.111 0.000 0.807 93 L N -2.215 118.885 121.223 -0.204 0.000 2.446 93 L HA 0.123 4.463 4.340 -0.000 0.000 0.219 93 L C 0.947 177.872 176.870 0.090 0.000 1.116 93 L CA -0.055 54.740 54.840 -0.075 0.000 0.844 93 L CB -0.497 41.511 42.059 -0.085 0.000 0.970 93 L HN -0.173 nan 8.230 nan 0.000 0.457 94 F N 0.879 120.814 119.950 -0.025 0.000 2.471 94 F HA 0.041 4.568 4.527 -0.000 0.000 0.353 94 F C 1.474 177.260 175.800 -0.022 0.000 1.113 94 F CA -0.671 57.310 58.000 -0.031 0.000 1.262 94 F CB 0.220 39.201 39.000 -0.033 0.000 1.146 94 F HN -0.075 nan 8.300 nan 0.000 0.578 95 D N 1.381 121.879 120.400 0.163 0.000 2.183 95 D HA 0.026 4.666 4.640 -0.000 0.000 0.205 95 D C 0.490 176.828 176.300 0.063 0.000 0.962 95 D CA 1.144 55.189 54.000 0.076 0.000 0.849 95 D CB 0.360 41.177 40.800 0.028 0.000 0.978 95 D HN 0.474 nan 8.370 nan 0.000 0.488 96 R N -0.209 120.310 120.500 0.032 0.000 2.707 96 R HA 0.405 4.745 4.340 -0.000 0.000 0.272 96 R C -0.719 175.530 176.300 -0.085 0.000 1.011 96 R CA -0.694 55.406 56.100 -0.000 0.000 0.893 96 R CB 2.317 32.599 30.300 -0.030 0.000 1.233 96 R HN -0.138 nan 8.270 nan 0.000 0.464 97 E N 1.384 121.569 120.200 -0.026 0.000 2.204 97 E HA 0.304 4.654 4.350 -0.000 0.000 0.276 97 E C -1.025 175.536 176.600 -0.064 0.000 0.974 97 E CA -0.689 55.671 56.400 -0.067 0.000 0.815 97 E CB 1.674 31.438 29.700 0.106 0.000 1.119 97 E HN 0.284 nan 8.360 nan 0.000 0.393 98 V N 5.377 125.229 119.914 -0.102 0.000 2.218 98 V HA 0.063 4.183 4.120 -0.000 0.000 0.261 98 V C 0.498 176.657 176.094 0.110 0.000 1.142 98 V CA -0.171 62.135 62.300 0.010 0.000 0.965 98 V CB 0.312 32.132 31.823 -0.004 0.000 1.190 98 V HN 0.803 nan 8.190 nan 0.000 0.478 99 E N 2.943 123.204 120.200 0.102 0.000 2.160 99 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 99 E C 2.287 178.976 176.600 0.147 0.000 0.991 99 E CA 1.415 57.889 56.400 0.123 0.000 0.810 99 E CB -0.085 29.666 29.700 0.085 0.000 0.742 99 E HN 0.780 nan 8.360 nan 0.000 0.466 100 G N 0.230 109.121 108.800 0.152 0.000 2.462 100 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 100 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 100 G C 1.300 176.332 174.900 0.221 0.000 1.121 100 G CA 0.506 45.699 45.100 0.154 0.000 0.758 100 G HN 0.247 nan 8.290 nan 0.000 0.559 101 F N 2.242 122.290 119.950 0.163 0.000 2.060 101 F HA 0.063 4.590 4.527 -0.000 0.000 0.295 101 F C 2.585 178.522 175.800 0.228 0.000 1.120 101 F CA 1.766 59.901 58.000 0.225 0.000 1.205 101 F CB -0.620 38.548 39.000 0.280 0.000 0.986 101 F HN 0.094 nan 8.300 nan 0.000 0.470 102 G N -0.441 108.419 108.800 0.101 0.000 2.422 102 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 102 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 102 G C 1.511 176.429 174.900 0.029 0.000 1.146 102 G CA 0.956 46.067 45.100 0.019 0.000 0.769 102 G HN 0.479 nan 8.290 nan 0.000 0.547 103 E N -0.159 120.068 120.200 0.045 0.000 2.028 103 E HA -0.074 4.275 4.350 -0.000 0.000 0.191 103 E C 2.731 179.331 176.600 0.001 0.000 0.988 103 E CA 1.045 57.461 56.400 0.027 0.000 0.799 103 E CB -0.194 29.527 29.700 0.036 0.000 0.755 103 E HN 0.267 nan 8.360 nan 0.000 0.447 104 V N 1.123 121.041 119.914 0.007 0.000 2.407 104 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 104 V C 1.972 178.041 176.094 -0.041 0.000 1.055 104 V CA 1.560 63.858 62.300 -0.004 0.000 1.049 104 V CB -0.465 31.379 31.823 0.035 0.000 0.662 104 V HN 0.231 nan 8.190 nan 0.000 0.455 105 F N 1.216 121.025 119.950 -0.234 0.000 2.102 105 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 105 F C 1.750 177.482 175.800 -0.114 0.000 1.105 105 F CA 1.066 58.915 58.000 -0.251 0.000 1.239 105 F CB -0.208 38.490 39.000 -0.503 0.000 0.991 105 F HN -0.017 nan 8.300 nan 0.000 0.474 109 S N 0.245 115.714 115.700 -0.385 0.000 2.402 109 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 109 S C 1.781 176.301 174.600 -0.133 0.000 1.021 109 S CA 1.525 59.500 58.200 -0.375 0.000 0.974 109 S CB -0.160 62.620 63.200 -0.700 0.000 0.800 109 S HN 0.349 nan 8.310 nan 0.000 0.484 110 F N 2.389 122.222 119.950 -0.195 0.000 2.134 110 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 110 F C 2.100 177.846 175.800 -0.091 0.000 1.097 110 F CA 1.884 59.814 58.000 -0.116 0.000 1.264 110 F CB -0.500 38.446 39.000 -0.090 0.000 1.001 110 F HN 0.322 nan 8.300 nan 0.000 0.479 111 E N -0.413 119.724 120.200 -0.105 0.000 2.204 111 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 111 E C 2.033 178.524 176.600 -0.183 0.000 0.989 111 E CA 1.216 57.513 56.400 -0.172 0.000 0.824 111 E CB -0.213 29.448 29.700 -0.066 0.000 0.756 111 E HN 0.649 nan 8.360 nan 0.000 0.477 112 E N 1.139 121.247 120.200 -0.154 0.000 2.075 112 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 112 E C 1.946 178.468 176.600 -0.129 0.000 0.969 112 E CA 0.861 57.186 56.400 -0.125 0.000 0.815 112 E CB 0.155 29.794 29.700 -0.102 0.000 0.776 112 E HN 0.378 nan 8.360 nan 0.000 0.457 113 I N -3.342 117.144 120.570 -0.140 0.000 4.154 113 I HA 0.505 4.675 4.170 -0.000 0.000 0.334 113 I C 0.925 176.954 176.117 -0.147 0.000 1.371 113 I CA 0.016 61.249 61.300 -0.112 0.000 1.110 113 I CB 0.917 38.881 38.000 -0.060 0.000 1.085 113 I HN 0.250 nan 8.210 nan 0.000 0.398 114 G N 2.559 111.189 108.800 -0.282 0.000 2.553 114 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.242 114 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.242 114 G C 0.706 175.553 174.900 -0.088 0.000 1.277 114 G CA 0.665 45.523 45.100 -0.403 0.000 0.910 114 G HN 0.571 nan 8.290 nan 0.000 0.576 115 T N -1.902 112.689 114.554 0.061 0.000 2.977 115 T HA 0.016 4.366 4.350 -0.000 0.000 0.271 115 T C 2.297 177.078 174.700 0.134 0.000 1.105 115 T CA 2.330 64.567 62.100 0.228 0.000 1.116 115 T CB -0.346 68.623 68.868 0.169 0.000 0.878 115 T HN 1.043 nan 8.240 nan 0.000 0.509 116 S N 1.782 117.524 115.700 0.069 0.000 2.500 116 S HA -0.086 4.384 4.470 -0.000 0.000 0.239 116 S C 2.288 176.934 174.600 0.075 0.000 0.989 116 S CA 1.357 59.591 58.200 0.056 0.000 0.951 116 S CB -0.826 62.391 63.200 0.029 0.000 0.759 116 S HN 0.952 nan 8.310 nan 0.000 0.523 117 T N 0.534 115.149 114.554 0.101 0.000 3.007 117 T HA 0.090 4.440 4.350 -0.000 0.000 0.270 117 T C 1.498 176.257 174.700 0.099 0.000 1.107 117 T CA 0.526 62.684 62.100 0.097 0.000 1.118 117 T CB -0.504 68.418 68.868 0.090 0.000 0.889 117 T HN 0.343 nan 8.240 nan 0.000 0.506 118 L N 0.195 121.472 121.223 0.090 0.000 2.362 118 L HA 0.006 4.346 4.340 -0.000 0.000 0.219 118 L C 2.670 179.579 176.870 0.065 0.000 1.134 118 L CA 0.863 55.742 54.840 0.065 0.000 0.807 118 L CB -0.584 41.505 42.059 0.050 0.000 0.927 118 L HN 0.339 nan 8.230 nan 0.000 0.447 119 Q N -0.461 119.381 119.800 0.071 0.000 2.482 119 Q HA 0.097 4.437 4.340 -0.000 0.000 0.209 119 Q C 0.403 176.449 176.000 0.077 0.000 0.961 119 Q CA 0.266 56.108 55.803 0.065 0.000 0.945 119 Q CB 0.420 29.193 28.738 0.058 0.000 1.012 119 Q HN 0.299 nan 8.270 nan 0.000 0.515 120 S N -0.003 115.759 115.700 0.103 0.000 2.536 120 S HA 0.512 4.982 4.470 -0.000 0.000 0.298 120 S C 0.006 174.680 174.600 0.123 0.000 1.083 120 S CA -0.697 57.576 58.200 0.122 0.000 0.995 120 S CB 1.517 64.825 63.200 0.181 0.000 1.058 120 S HN 0.098 nan 8.310 nan 0.000 0.488 121 R N 1.259 121.822 120.500 0.105 0.000 2.989 121 R HA 0.382 4.722 4.340 -0.000 0.000 0.340 121 R C -0.074 176.298 176.300 0.120 0.000 1.205 121 R CA -0.334 55.827 56.100 0.103 0.000 1.235 121 R CB 0.673 31.018 30.300 0.075 0.000 1.394 121 R HN 0.660 nan 8.270 nan 0.000 0.598 122 A N 0.798 123.695 122.820 0.129 0.000 2.561 122 A HA 0.267 4.587 4.320 -0.000 0.000 0.234 122 A C 0.100 177.830 177.584 0.244 0.000 1.055 122 A CA 0.255 52.370 52.037 0.131 0.000 0.756 122 A CB 0.616 19.564 19.000 -0.088 0.000 0.986 122 A HN 0.283 nan 8.150 nan 0.000 0.505 123 V N 1.031 121.172 119.914 0.377 0.000 3.147 123 V HA 0.754 4.874 4.120 -0.000 0.000 0.299 123 V C -0.408 175.901 176.094 0.358 0.000 1.302 123 V CA 0.183 62.722 62.300 0.398 0.000 1.015 123 V CB 2.064 34.066 31.823 0.297 0.000 1.086 123 V HN 1.981 nan 8.190 nan 0.000 0.437 124 A N 2.941 125.876 122.820 0.193 0.000 2.469 124 A HA 1.088 5.408 4.320 -0.000 0.000 0.299 124 A C -0.128 177.110 177.584 -0.577 0.000 1.098 124 A CA -0.058 51.795 52.037 -0.308 0.000 0.737 124 A CB 2.004 20.651 19.000 -0.590 0.000 1.312 124 A HN 2.178 nan 8.150 nan 0.000 0.414 125 G N -1.325 106.813 108.800 -1.103 0.000 2.600 125 G HA2 0.602 4.562 3.960 -0.000 0.000 0.293 125 G HA3 0.602 4.562 3.960 -0.000 0.000 0.293 125 G C -1.957 172.322 174.900 -1.035 0.000 1.408 125 G CA -0.313 43.847 45.100 -1.568 0.000 0.782 125 G HN 1.260 nan 8.290 nan 0.000 0.482 126 V N -0.129 119.364 119.914 -0.702 0.000 2.638 126 V HA 0.830 4.950 4.120 -0.000 0.000 0.306 126 V C -0.057 175.942 176.094 -0.159 0.000 1.052 126 V CA -0.373 61.715 62.300 -0.353 0.000 0.885 126 V CB 1.417 33.114 31.823 -0.210 0.000 0.999 126 V HN 1.598 nan 8.190 nan 0.000 0.424 127 A N 3.392 126.170 122.820 -0.069 0.000 2.375 127 A HA 0.665 4.985 4.320 -0.000 0.000 0.295 127 A C 0.348 177.937 177.584 0.008 0.000 1.066 127 A CA -0.252 51.800 52.037 0.026 0.000 0.722 127 A CB 0.673 19.741 19.000 0.114 0.000 1.206 127 A HN 1.138 nan 8.150 nan 0.000 0.435 128 N N 1.840 120.546 118.700 0.009 0.000 2.727 128 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 128 N C 0.335 175.842 175.510 -0.005 0.000 1.048 128 N CA 1.141 54.195 53.050 0.007 0.000 0.714 128 N CB -0.662 37.838 38.487 0.021 0.000 0.959 128 N HN 0.891 nan 8.380 nan 0.000 0.544 129 K N -3.443 116.945 120.400 -0.020 0.000 3.547 129 K HA -0.170 4.150 4.320 -0.000 0.000 0.309 129 K C -0.630 175.938 176.600 -0.054 0.000 1.324 129 K CA 1.642 57.913 56.287 -0.026 0.000 0.988 129 K CB -1.735 30.761 32.500 -0.008 0.000 1.261 129 K HN 0.437 nan 8.250 nan 0.000 0.444 130 T N 1.812 116.331 114.554 -0.059 0.000 2.749 130 T HA 0.363 4.713 4.350 -0.000 0.000 0.295 130 T C 0.310 174.900 174.700 -0.183 0.000 0.936 130 T CA -0.453 61.597 62.100 -0.083 0.000 1.060 130 T CB 1.232 70.089 68.868 -0.018 0.000 0.904 130 T HN 0.134 nan 8.240 nan 0.000 0.500 131 L N 4.552 125.610 121.223 -0.275 0.000 2.305 131 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 131 L C -0.595 176.001 176.870 -0.457 0.000 1.085 131 L CA -0.494 54.038 54.840 -0.514 0.000 0.813 131 L CB 0.509 42.162 42.059 -0.677 0.000 1.157 131 L HN 0.618 nan 8.230 nan 0.000 0.436 132 I N 4.436 124.636 120.570 -0.616 0.000 2.447 132 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 132 I C -1.129 174.626 176.117 -0.604 0.000 1.023 132 I CA -0.283 60.789 61.300 -0.380 0.000 1.083 132 I CB 1.641 39.594 38.000 -0.078 0.000 1.245 132 I HN 0.343 nan 8.210 nan 0.000 0.434 133 F N 5.032 124.830 119.950 -0.253 0.000 2.449 133 F HA 0.747 5.273 4.527 -0.000 0.000 0.342 133 F C 0.516 176.227 175.800 -0.149 0.000 1.127 133 F CA -0.456 57.299 58.000 -0.409 0.000 0.975 133 F CB 1.741 40.387 39.000 -0.590 0.000 1.146 133 F HN 0.436 nan 8.300 nan 0.000 0.444 137 G N 0.056 108.887 108.800 0.050 0.000 2.484 137 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.218 137 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.218 137 G C 0.662 175.586 174.900 0.040 0.000 1.130 137 G CA 1.007 46.132 45.100 0.041 0.000 0.784 137 G HN 0.769 nan 8.290 nan 0.000 0.543 138 S N 0.028 115.758 115.700 0.051 0.000 2.552 138 S HA 0.129 4.599 4.470 -0.000 0.000 0.289 138 S C 1.712 176.326 174.600 0.024 0.000 1.304 138 S CA 0.599 58.824 58.200 0.042 0.000 1.063 138 S CB 0.788 64.026 63.200 0.064 0.000 0.848 138 S HN 0.191 nan 8.310 nan 0.000 0.499 139 T N 5.041 119.586 114.554 -0.014 0.000 2.904 139 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 139 T C 1.775 176.387 174.700 -0.147 0.000 1.059 139 T CA 1.355 63.404 62.100 -0.084 0.000 1.137 139 T CB -0.199 68.610 68.868 -0.099 0.000 0.879 139 T HN 0.779 nan 8.240 nan 0.000 0.467 140 K N 1.435 121.790 120.400 -0.075 0.000 2.057 140 K HA 0.004 4.324 4.320 -0.000 0.000 0.207 140 K C 2.440 179.053 176.600 0.022 0.000 1.049 140 K CA 1.202 57.453 56.287 -0.060 0.000 0.931 140 K CB -0.342 32.143 32.500 -0.025 0.000 0.714 140 K HN 0.243 nan 8.250 nan 0.000 0.440 141 A N 0.809 123.690 122.820 0.102 0.000 1.883 141 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 141 A C 2.425 180.174 177.584 0.275 0.000 1.186 141 A CA 1.743 53.954 52.037 0.289 0.000 0.624 141 A CB -1.118 18.086 19.000 0.340 0.000 0.822 141 A HN 0.589 nan 8.150 nan 0.000 0.444 142 C N -0.933 118.445 119.300 0.130 0.000 2.429 142 C HA -0.085 4.374 4.460 -0.000 0.000 0.277 142 C C 2.846 177.978 174.990 0.237 0.000 1.262 142 C CA 1.034 60.154 59.018 0.171 0.000 1.733 142 C CB -1.343 26.494 27.740 0.162 0.000 2.010 142 C HN 0.571 nan 8.230 nan 0.000 0.483 143 R N 0.210 120.685 120.500 -0.042 0.000 2.096 143 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 143 R C 2.165 178.599 176.300 0.224 0.000 1.127 143 R CA 1.772 57.887 56.100 0.025 0.000 0.968 143 R CB -0.811 29.368 30.300 -0.203 0.000 0.861 143 R HN 0.537 nan 8.270 nan 0.000 0.440 144 T N 0.896 115.567 114.554 0.194 0.000 2.777 144 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 144 T C 1.923 176.798 174.700 0.293 0.000 1.040 144 T CA 1.401 63.623 62.100 0.204 0.000 1.141 144 T CB -0.146 68.817 68.868 0.159 0.000 0.868 144 T HN 0.366 nan 8.240 nan 0.000 0.444 145 A N 1.116 124.183 122.820 0.412 0.000 1.873 145 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 145 A C 2.178 179.948 177.584 0.310 0.000 1.186 145 A CA 1.123 53.395 52.037 0.393 0.000 0.616 145 A CB -0.996 18.187 19.000 0.306 0.000 0.823 145 A HN 0.734 nan 8.150 nan 0.000 0.442 146 W N 0.960 122.364 121.300 0.172 0.000 2.354 146 W HA -0.161 4.499 4.660 -0.000 0.000 0.315 146 W C 1.821 178.404 176.519 0.107 0.000 1.206 146 W CA 1.975 59.390 57.345 0.116 0.000 1.290 146 W CB -0.262 29.312 29.460 0.191 0.000 1.152 146 W HN 0.536 nan 8.180 nan 0.000 0.489 147 E N -0.097 120.207 120.200 0.173 0.000 2.106 147 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 147 E C 1.677 178.258 176.600 -0.032 0.000 0.984 147 E CA 1.208 57.627 56.400 0.032 0.000 0.806 147 E CB -0.321 29.480 29.700 0.169 0.000 0.750 147 E HN 0.306 nan 8.360 nan 0.000 0.458 148 N N -0.274 118.442 118.700 0.028 0.000 2.325 148 N HA 0.108 4.848 4.740 -0.000 0.000 0.182 148 N C 1.474 176.995 175.510 0.018 0.000 1.088 148 N CA 0.627 53.690 53.050 0.021 0.000 0.879 148 N CB 0.947 39.462 38.487 0.046 0.000 0.983 148 N HN 0.216 nan 8.380 nan 0.000 0.471 149 I N -0.614 119.967 120.570 0.019 0.000 3.746 149 I HA 0.122 4.292 4.170 -0.000 0.000 0.262 149 I C 1.600 177.691 176.117 -0.043 0.000 1.153 149 I CA 0.021 61.358 61.300 0.061 0.000 1.395 149 I CB 0.147 38.278 38.000 0.218 0.000 1.589 149 I HN -0.183 nan 8.210 nan 0.000 0.441 150 I N 1.797 122.248 120.570 -0.199 0.000 2.233 150 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 150 I C 2.854 178.610 176.117 -0.601 0.000 1.093 150 I CA 1.478 62.485 61.300 -0.488 0.000 1.380 150 I CB -0.397 37.200 38.000 -0.671 0.000 1.067 150 I HN 0.190 nan 8.210 nan 0.000 0.413 151 A N 1.346 123.578 122.820 -0.980 0.000 1.883 151 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 151 A C 0.109 177.480 177.584 -0.356 0.000 1.186 151 A CA 1.853 53.296 52.037 -0.990 0.000 0.624 151 A CB -1.981 16.291 19.000 -1.213 0.000 0.822 151 A HN 0.263 nan 8.150 nan 0.000 0.444 152 P HA -0.147 nan 4.420 nan 0.000 0.216 152 P C 1.407 178.687 177.300 -0.034 0.000 1.150 152 P CA 1.126 64.171 63.100 -0.092 0.000 0.837 152 P CB -0.031 31.629 31.700 -0.068 0.000 0.786 153 Q N -1.146 118.648 119.800 -0.010 0.000 2.378 153 Q HA 0.081 4.420 4.340 -0.000 0.000 0.205 153 Q C 1.804 177.927 176.000 0.204 0.000 0.954 153 Q CA 0.789 56.660 55.803 0.113 0.000 0.901 153 Q CB -0.328 28.568 28.738 0.262 0.000 0.981 153 Q HN 0.381 nan 8.270 nan 0.000 0.483 154 L N 0.209 121.480 121.223 0.080 0.000 2.592 154 L HA 0.117 4.457 4.340 -0.000 0.000 0.227 154 L C 0.555 177.494 176.870 0.114 0.000 1.127 154 L CA -0.029 54.856 54.840 0.076 0.000 0.884 154 L CB 0.234 42.223 42.059 -0.115 0.000 1.065 154 L HN -0.062 nan 8.230 nan 0.000 0.457 155 D N 0.742 121.195 120.400 0.089 0.000 2.359 155 D HA 0.230 4.870 4.640 -0.000 0.000 0.230 155 D C 0.976 177.261 176.300 -0.024 0.000 1.118 155 D CA -0.015 54.023 54.000 0.063 0.000 0.844 155 D CB 2.071 42.945 40.800 0.123 0.000 1.059 155 D HN 0.061 nan 8.370 nan 0.000 0.493 156 A N 4.698 127.427 122.820 -0.151 0.000 2.139 156 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 156 A C 1.851 179.371 177.584 -0.106 0.000 1.159 156 A CA 1.130 53.054 52.037 -0.188 0.000 0.662 156 A CB -0.130 18.558 19.000 -0.519 0.000 0.796 156 A HN 0.623 nan 8.150 nan 0.000 0.463 157 R N -0.614 119.850 120.500 -0.059 0.000 2.310 157 R HA 0.055 4.395 4.340 -0.000 0.000 0.202 157 R C -0.196 176.096 176.300 -0.014 0.000 0.933 157 R CA 0.292 56.377 56.100 -0.026 0.000 1.054 157 R CB -0.083 30.221 30.300 0.006 0.000 0.985 157 R HN 0.290 nan 8.270 nan 0.000 0.489 158 T N 1.837 116.383 114.554 -0.014 0.000 2.769 158 T HA 0.122 4.472 4.350 -0.000 0.000 0.293 158 T C 0.217 174.903 174.700 -0.024 0.000 0.931 158 T CA 0.123 62.214 62.100 -0.015 0.000 1.139 158 T CB 0.853 69.713 68.868 -0.015 0.000 0.881 158 T HN 0.096 nan 8.240 nan 0.000 0.532 159 R N 3.555 124.043 120.500 -0.020 0.000 2.457 159 R HA 0.294 4.634 4.340 -0.000 0.000 0.284 159 R C -0.999 175.286 176.300 -0.024 0.000 1.024 159 R CA -1.833 54.254 56.100 -0.022 0.000 1.025 159 R CB 0.847 31.137 30.300 -0.015 0.000 1.063 159 R HN 0.470 nan 8.270 nan 0.000 0.493 160 P HA 0.046 nan 4.420 nan 0.000 0.227 160 P C -0.004 177.272 177.300 -0.039 0.000 1.161 160 P CA 0.404 63.487 63.100 -0.028 0.000 0.788 160 P CB 0.268 31.954 31.700 -0.023 0.000 0.822 161 C N -0.622 118.644 119.300 -0.057 0.000 3.288 161 C HA 0.779 5.239 4.460 -0.000 0.000 0.318 161 C C -0.844 174.073 174.990 -0.123 0.000 1.356 161 C CA -1.026 57.942 59.018 -0.085 0.000 1.359 161 C CB 2.001 29.687 27.740 -0.090 0.000 1.688 161 C HN 0.395 nan 8.230 nan 0.000 0.467 162 N N -0.984 117.623 118.700 -0.155 0.000 3.316 162 N HA 0.440 5.180 4.740 -0.000 0.000 0.300 162 N C -0.428 174.931 175.510 -0.252 0.000 1.567 162 N CA -0.561 52.379 53.050 -0.184 0.000 0.821 162 N CB 0.690 39.148 38.487 -0.049 0.000 1.748 162 N HN 0.471 nan 8.380 nan 0.000 0.603 163 F N 0.333 120.262 119.950 -0.034 0.000 2.456 163 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 163 F C 2.559 178.292 175.800 -0.110 0.000 1.104 163 F CA 0.616 58.581 58.000 -0.058 0.000 1.435 163 F CB -0.732 38.271 39.000 0.005 0.000 1.078 163 F HN 0.657 nan 8.300 nan 0.000 0.546 164 H N 2.230 121.313 119.070 0.021 0.000 2.275 164 H HA -0.224 4.331 4.556 -0.000 0.000 0.287 164 H C -0.638 174.643 175.328 -0.077 0.000 1.097 164 H CA 2.668 58.691 56.048 -0.041 0.000 1.169 164 H CB -1.589 28.124 29.762 -0.082 0.000 1.349 164 H HN 0.061 nan 8.280 nan 0.000 0.501 165 P HA -0.158 nan 4.420 nan 0.000 0.220 165 P C 0.589 177.767 177.300 -0.204 0.000 1.144 165 P CA 1.662 64.417 63.100 -0.576 0.000 0.800 165 P CB -0.259 31.191 31.700 -0.416 0.000 0.772 166 H N -1.371 117.641 119.070 -0.097 0.000 2.551 166 H HA 0.292 4.848 4.556 -0.000 0.000 0.271 166 H C 1.088 176.404 175.328 -0.020 0.000 0.984 166 H CA -0.546 55.483 56.048 -0.032 0.000 1.164 166 H CB -0.503 29.278 29.762 0.032 0.000 1.437 166 H HN 0.176 nan 8.280 nan 0.000 0.550 167 L N 1.048 122.299 121.223 0.047 0.000 2.436 167 L HA 0.121 4.461 4.340 -0.000 0.000 0.265 167 L C 1.070 177.939 176.870 -0.001 0.000 1.168 167 L CA -0.405 54.444 54.840 0.015 0.000 0.815 167 L CB 0.905 42.966 42.059 0.005 0.000 1.109 167 L HN -0.015 nan 8.230 nan 0.000 0.462 168 K N 3.030 123.428 120.400 -0.004 0.000 2.550 168 K HA -0.063 4.257 4.320 -0.000 0.000 0.280 168 K C -0.468 176.134 176.600 0.003 0.000 0.987 168 K CA 0.219 56.505 56.287 -0.001 0.000 1.048 168 K CB 0.286 32.785 32.500 -0.002 0.000 0.879 168 K HN 0.427 nan 8.250 nan 0.000 0.491 169 K N 0.000 120.403 120.400 0.005 0.000 2.780 169 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 169 K CA 0.000 56.293 56.287 0.009 0.000 0.838 169 K CB 0.000 32.511 32.500 0.018 0.000 1.064 169 K HN 0.000 nan 8.250 nan 0.000 0.543