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 3lev_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 L N 2.876 124.095 121.223 -0.007 0.000 2.477 2 L HA 0.283 4.624 4.340 0.002 0.000 0.272 2 L C 0.162 177.066 176.870 0.056 0.000 1.157 2 L CA 0.469 55.325 54.840 0.027 0.000 0.889 2 L CB 0.442 42.542 42.059 0.069 0.000 1.158 2 L HN 0.698 nan 8.230 nan 0.000 0.473 3 Q N 6.591 126.426 119.800 0.058 0.000 2.293 3 Q HA 0.427 4.768 4.340 0.002 0.000 0.261 3 Q C -1.134 174.911 176.000 0.075 0.000 0.960 3 Q CA -0.666 55.176 55.803 0.064 0.000 0.882 3 Q CB 2.496 31.267 28.738 0.055 0.000 1.275 3 Q HN 0.652 nan 8.270 nan 0.000 0.445 4 L N 2.760 124.029 121.223 0.076 0.000 2.276 4 L HA 0.373 4.714 4.340 0.002 0.000 0.286 4 L C -0.467 176.458 176.870 0.092 0.000 1.024 4 L CA -0.363 54.522 54.840 0.075 0.000 0.826 4 L CB 1.395 43.481 42.059 0.045 0.000 1.211 4 L HN 0.589 nan 8.230 nan 0.000 0.422 5 T N 2.592 117.205 114.554 0.098 0.000 2.756 5 T HA 0.326 4.677 4.350 0.002 0.000 0.290 5 T C -0.332 174.443 174.700 0.126 0.000 0.985 5 T CA -0.452 61.710 62.100 0.103 0.000 0.955 5 T CB 1.603 70.524 68.868 0.089 0.000 0.930 5 T HN 0.455 nan 8.240 nan 0.000 0.451 6 Q N 2.290 122.170 119.800 0.134 0.000 2.293 6 Q HA 0.615 4.956 4.340 0.002 0.000 0.261 6 Q C -0.766 175.320 176.000 0.143 0.000 0.960 6 Q CA -0.590 55.314 55.803 0.169 0.000 0.882 6 Q CB 1.025 29.873 28.738 0.184 0.000 1.275 6 Q HN 0.848 nan 8.270 nan 0.000 0.445 7 S N 2.736 118.526 115.700 0.150 0.000 2.536 7 S HA 0.684 5.156 4.470 0.002 0.000 0.271 7 S C -2.880 171.776 174.600 0.094 0.000 1.134 7 S CA -1.418 56.847 58.200 0.107 0.000 0.897 7 S CB 1.773 65.026 63.200 0.088 0.000 1.094 7 S HN 0.366 nan 8.310 nan 0.000 0.473 8 P HA 0.280 nan 4.420 nan 0.000 0.274 8 P C 0.955 178.301 177.300 0.077 0.000 1.256 8 P CA -0.580 62.559 63.100 0.066 0.000 0.795 8 P CB 0.490 32.222 31.700 0.054 0.000 1.038 9 S N -1.224 114.518 115.700 0.069 0.000 2.461 9 S HA 0.076 4.548 4.470 0.002 0.000 0.228 9 S C 0.582 175.222 174.600 0.066 0.000 1.005 9 S CA 0.675 58.916 58.200 0.068 0.000 0.942 9 S CB -0.715 62.521 63.200 0.060 0.000 0.776 9 S HN 0.657 nan 8.310 nan 0.000 0.514 10 S N 0.229 115.969 115.700 0.068 0.000 2.595 10 S HA 0.723 5.194 4.470 0.002 0.000 0.270 10 S C -1.287 173.360 174.600 0.078 0.000 1.145 10 S CA -0.782 57.465 58.200 0.078 0.000 0.825 10 S CB 1.275 64.517 63.200 0.070 0.000 1.107 10 S HN 1.173 nan 8.310 nan 0.000 0.461 11 L N -1.882 119.400 121.223 0.098 0.000 2.869 11 L HA 0.935 5.276 4.340 0.002 0.000 0.265 11 L C -1.337 175.611 176.870 0.131 0.000 1.011 11 L CA -0.745 54.152 54.840 0.095 0.000 0.913 11 L CB 1.369 43.471 42.059 0.072 0.000 1.490 11 L HN 0.663 nan 8.230 nan 0.000 0.410 12 S N 0.278 116.053 115.700 0.125 0.000 2.536 12 S HA 1.018 5.489 4.470 0.002 0.000 0.298 12 S C -0.563 174.118 174.600 0.135 0.000 1.083 12 S CA -0.007 58.287 58.200 0.156 0.000 0.995 12 S CB 1.785 65.084 63.200 0.165 0.000 1.058 12 S HN 1.148 nan 8.310 nan 0.000 0.488 13 A N 1.262 124.182 122.820 0.167 0.000 2.586 13 A HA 0.837 5.158 4.320 0.002 0.000 0.290 13 A C -0.870 176.814 177.584 0.168 0.000 1.086 13 A CA -0.615 51.504 52.037 0.137 0.000 0.665 13 A CB 1.338 20.406 19.000 0.113 0.000 1.279 13 A HN 0.590 nan 8.150 nan 0.000 0.423 14 S N -0.576 115.192 115.700 0.114 0.000 2.593 14 S HA 0.585 5.056 4.470 0.002 0.000 0.297 14 S C -0.117 174.565 174.600 0.136 0.000 1.112 14 S CA -0.409 57.855 58.200 0.107 0.000 1.043 14 S CB 1.179 64.400 63.200 0.034 0.000 1.054 14 S HN 1.193 nan 8.310 nan 0.000 0.516 15 V N 3.350 123.368 119.914 0.172 0.000 2.726 15 V HA 0.237 4.358 4.120 0.002 0.000 0.304 15 V C 1.673 177.791 176.094 0.040 0.000 1.115 15 V CA 1.710 64.087 62.300 0.128 0.000 1.264 15 V CB -0.188 31.704 31.823 0.114 0.000 0.867 15 V HN 1.352 nan 8.190 nan 0.000 0.498 16 G N 3.275 112.072 108.800 -0.004 0.000 2.175 16 G HA2 -0.181 3.781 3.960 0.002 0.000 0.244 16 G HA3 -0.181 3.781 3.960 0.002 0.000 0.244 16 G C -0.115 174.763 174.900 -0.037 0.000 0.982 16 G CA 0.078 45.161 45.100 -0.028 0.000 0.641 16 G HN 0.710 nan 8.290 nan 0.000 0.527 17 D N -0.274 120.108 120.400 -0.030 0.000 2.377 17 D HA 0.564 5.205 4.640 0.002 0.000 0.245 17 D C 0.723 176.976 176.300 -0.078 0.000 1.196 17 D CA -0.088 53.890 54.000 -0.037 0.000 0.962 17 D CB 0.619 41.414 40.800 -0.008 0.000 1.127 17 D HN 0.361 nan 8.370 nan 0.000 0.471 18 R N 0.985 121.439 120.500 -0.076 0.000 2.439 18 R HA 0.529 4.870 4.340 0.002 0.000 0.310 18 R C -0.787 175.452 176.300 -0.101 0.000 0.955 18 R CA -0.551 55.486 56.100 -0.106 0.000 0.853 18 R CB 0.451 30.695 30.300 -0.092 0.000 1.171 18 R HN 0.572 nan 8.270 nan 0.000 0.449 19 I N -0.521 119.966 120.570 -0.137 0.000 2.846 19 I HA 0.631 4.802 4.170 0.002 0.000 0.307 19 I C -1.043 174.976 176.117 -0.163 0.000 1.053 19 I CA -0.720 60.503 61.300 -0.128 0.000 1.050 19 I CB 2.856 40.780 38.000 -0.125 0.000 1.239 19 I HN 0.345 nan 8.210 nan 0.000 0.439 20 T N 5.570 120.043 114.554 -0.135 0.000 2.906 20 T HA 0.554 4.905 4.350 0.002 0.000 0.302 20 T C -0.314 174.308 174.700 -0.129 0.000 1.002 20 T CA -0.261 61.750 62.100 -0.148 0.000 0.988 20 T CB 0.798 69.607 68.868 -0.099 0.000 0.972 20 T HN 0.391 nan 8.240 nan 0.000 0.447 21 I N 2.687 123.134 120.570 -0.205 0.000 2.499 21 I HA 0.423 4.594 4.170 0.002 0.000 0.296 21 I C 0.627 176.733 176.117 -0.018 0.000 0.992 21 I CA -0.500 60.728 61.300 -0.119 0.000 1.297 21 I CB 1.506 39.391 38.000 -0.191 0.000 1.410 21 I HN 0.438 nan 8.210 nan 0.000 0.507 22 T N 3.685 118.332 114.554 0.156 0.000 2.912 22 T HA 0.366 4.718 4.350 0.002 0.000 0.288 22 T C -1.112 173.840 174.700 0.420 0.000 1.030 22 T CA -0.441 61.817 62.100 0.264 0.000 1.020 22 T CB 1.725 70.686 68.868 0.155 0.000 1.056 22 T HN 0.642 nan 8.240 nan 0.000 0.480 23 c N 3.269 122.142 118.600 0.456 0.000 2.478 23 c HA 0.539 5.110 4.570 0.002 0.000 0.334 23 c C -0.363 173.908 174.090 0.301 0.000 1.106 23 c CA -0.709 55.819 56.329 0.331 0.000 1.363 23 c CB -0.527 42.078 42.510 0.158 0.000 1.941 23 c HN 0.875 nan 8.230 nan 0.000 0.436 24 R N 3.475 124.097 120.500 0.202 0.000 2.368 24 R HA 0.707 5.049 4.340 0.002 0.000 0.302 24 R C -0.195 176.198 176.300 0.155 0.000 1.002 24 R CA -0.135 56.064 56.100 0.166 0.000 0.929 24 R CB 1.585 31.951 30.300 0.109 0.000 1.073 24 R HN 0.777 nan 8.270 nan 0.000 0.464 25 A N 1.307 124.229 122.820 0.169 0.000 2.304 25 A HA 0.202 4.523 4.320 0.002 0.000 0.323 25 A C 1.066 178.718 177.584 0.114 0.000 1.195 25 A CA -0.561 51.567 52.037 0.152 0.000 0.826 25 A CB 1.575 20.702 19.000 0.212 0.000 1.184 25 A HN 0.823 nan 8.150 nan 0.000 0.496 26 S N 2.010 117.768 115.700 0.095 0.000 2.420 26 S HA -0.141 4.330 4.470 0.002 0.000 0.237 26 S C 0.751 175.395 174.600 0.074 0.000 1.023 26 S CA 2.021 60.263 58.200 0.071 0.000 0.991 26 S CB -0.272 62.961 63.200 0.054 0.000 0.792 26 S HN 0.777 nan 8.310 nan 0.000 0.488 27 Q N -1.117 118.753 119.800 0.116 0.000 2.511 27 Q HA 0.516 4.857 4.340 0.002 0.000 0.289 27 Q C -0.452 175.666 176.000 0.197 0.000 1.021 27 Q CA -0.602 55.287 55.803 0.144 0.000 0.785 27 Q CB 1.645 30.468 28.738 0.141 0.000 1.472 27 Q HN 0.311 nan 8.270 nan 0.000 0.411 28 G N 0.209 109.106 108.800 0.163 0.000 2.254 28 G HA2 0.252 4.213 3.960 0.002 0.000 0.253 28 G HA3 0.252 4.213 3.960 0.002 0.000 0.253 28 G C 0.535 175.429 174.900 -0.009 0.000 1.246 28 G CA -0.052 45.094 45.100 0.078 0.000 0.946 28 G HN 0.407 nan 8.290 nan 0.000 0.474 29 V N 0.866 120.728 119.914 -0.087 0.000 3.085 29 V HA 0.301 4.422 4.120 0.002 0.000 0.345 29 V C 1.280 177.121 176.094 -0.422 0.000 1.397 29 V CA 0.712 62.789 62.300 -0.372 0.000 1.165 29 V CB -1.387 30.381 31.823 -0.093 0.000 1.153 29 V HN 1.403 nan 8.190 nan 0.000 0.495 30 T N -0.345 114.023 114.554 -0.310 0.000 13.879 30 T HA -0.432 3.919 4.350 0.002 0.000 0.418 30 T C 1.335 176.072 174.700 0.063 0.000 1.442 30 T CA 2.857 64.864 62.100 -0.155 0.000 2.336 30 T CB -2.343 66.378 68.868 -0.244 0.000 2.768 30 T HN 1.896 nan 8.240 nan 0.000 0.395 31 S N 1.405 117.111 115.700 0.010 0.000 2.540 31 S HA 0.627 5.098 4.470 0.002 0.000 0.218 31 S C 1.143 175.716 174.600 -0.046 0.000 0.977 31 S CA 0.395 58.637 58.200 0.070 0.000 0.918 31 S CB 0.147 63.372 63.200 0.040 0.000 0.806 31 S HN 1.560 nan 8.310 nan 0.000 0.496 32 A N 2.725 125.477 122.820 -0.113 0.000 3.037 32 A HA 0.575 4.897 4.320 0.002 0.000 0.272 32 A C -0.164 177.237 177.584 -0.306 0.000 1.723 32 A CA -0.278 51.659 52.037 -0.167 0.000 1.413 32 A CB -0.529 18.394 19.000 -0.127 0.000 1.112 32 A HN 0.559 nan 8.150 nan 0.000 0.606 33 L N 1.368 122.354 121.223 -0.394 0.000 2.410 33 L HA 0.807 5.148 4.340 0.002 0.000 0.270 33 L C -0.421 176.178 176.870 -0.451 0.000 0.983 33 L CA -0.095 54.377 54.840 -0.613 0.000 0.822 33 L CB 1.738 43.055 42.059 -1.237 0.000 1.285 33 L HN 0.475 nan 8.230 nan 0.000 0.409 34 A N 4.082 126.630 122.820 -0.454 0.000 2.380 34 A HA 0.794 5.115 4.320 0.002 0.000 0.315 34 A C -2.088 175.189 177.584 -0.511 0.000 1.101 34 A CA -0.497 51.308 52.037 -0.387 0.000 0.771 34 A CB 1.103 19.899 19.000 -0.340 0.000 1.287 34 A HN 0.734 nan 8.150 nan 0.000 0.436 35 W N 0.627 121.725 121.300 -0.336 0.000 2.600 35 W HA 0.645 5.307 4.660 0.002 0.000 0.325 35 W C -1.153 175.187 176.519 -0.298 0.000 1.034 35 W CA 0.028 57.281 57.345 -0.154 0.000 1.226 35 W CB 1.531 30.969 29.460 -0.037 0.000 1.379 35 W HN 0.641 nan 8.180 nan 0.000 0.466 36 Y N 1.378 121.923 120.300 0.409 0.000 2.587 36 Y HA 0.625 5.176 4.550 0.002 0.000 0.337 36 Y C 0.138 176.185 175.900 0.245 0.000 1.065 36 Y CA -1.621 56.642 58.100 0.272 0.000 1.126 36 Y CB 1.642 40.245 38.460 0.238 0.000 1.279 36 Y HN 0.176 nan 8.280 nan 0.000 0.489 37 R N 2.058 122.691 120.500 0.221 0.000 2.439 37 R HA 0.322 4.663 4.340 0.002 0.000 0.310 37 R C -1.606 174.676 176.300 -0.030 0.000 0.955 37 R CA -0.618 55.427 56.100 -0.091 0.000 0.853 37 R CB 1.689 31.859 30.300 -0.217 0.000 1.171 37 R HN 0.935 nan 8.270 nan 0.000 0.449 38 Q N 4.410 124.183 119.800 -0.045 0.000 2.357 38 Q HA 0.272 4.614 4.340 0.002 0.000 0.266 38 Q C -0.938 175.048 176.000 -0.024 0.000 1.021 38 Q CA -0.805 55.010 55.803 0.019 0.000 0.784 38 Q CB 1.289 30.107 28.738 0.133 0.000 1.243 38 Q HN 0.336 nan 8.270 nan 0.000 0.465 39 K N 4.166 124.557 120.400 -0.016 0.000 2.174 39 K HA 0.368 4.689 4.320 0.002 0.000 0.275 39 K C -2.486 174.128 176.600 0.022 0.000 1.015 39 K CA -2.049 54.241 56.287 0.005 0.000 0.933 39 K CB 0.745 33.253 32.500 0.014 0.000 1.025 39 K HN 0.502 nan 8.250 nan 0.000 0.463 40 P HA -0.103 nan 4.420 nan 0.000 0.259 40 P C 0.471 177.786 177.300 0.025 0.000 1.163 40 P CA 1.061 64.184 63.100 0.037 0.000 0.760 40 P CB 0.112 31.840 31.700 0.047 0.000 0.762 41 G N 1.815 110.625 108.800 0.017 0.000 2.221 41 G HA2 -0.191 3.771 3.960 0.002 0.000 0.265 41 G HA3 -0.191 3.771 3.960 0.002 0.000 0.265 41 G C 0.056 174.957 174.900 0.001 0.000 1.041 41 G CA 0.077 45.181 45.100 0.007 0.000 0.807 41 G HN 0.593 nan 8.290 nan 0.000 0.502 42 S N -0.188 115.511 115.700 -0.002 0.000 2.588 42 S HA 0.761 5.232 4.470 0.002 0.000 0.275 42 S C -2.761 171.826 174.600 -0.021 0.000 1.130 42 S CA -1.107 57.089 58.200 -0.007 0.000 0.855 42 S CB 2.910 66.111 63.200 0.002 0.000 1.116 42 S HN 0.147 nan 8.310 nan 0.000 0.472 43 P HA 0.367 nan 4.420 nan 0.000 0.274 43 P C -2.664 174.615 177.300 -0.034 0.000 1.231 43 P CA -1.263 61.808 63.100 -0.049 0.000 0.790 43 P CB -0.643 31.035 31.700 -0.038 0.000 0.951 44 P HA 0.096 nan 4.420 nan 0.000 0.268 44 P C -0.726 176.622 177.300 0.081 0.000 1.208 44 P CA 0.313 63.412 63.100 -0.002 0.000 0.777 44 P CB 0.382 31.995 31.700 -0.145 0.000 0.875 45 Q N 0.832 120.726 119.800 0.158 0.000 2.321 45 Q HA 0.410 4.751 4.340 0.002 0.000 0.270 45 Q C -0.873 175.254 176.000 0.211 0.000 1.032 45 Q CA -1.195 54.697 55.803 0.148 0.000 0.784 45 Q CB 2.042 30.809 28.738 0.049 0.000 1.264 45 Q HN 0.273 nan 8.270 nan 0.000 0.448 46 L N 3.098 124.442 121.223 0.201 0.000 2.490 46 L HA 0.022 4.364 4.340 0.002 0.000 0.274 46 L C -0.292 176.551 176.870 -0.044 0.000 1.201 46 L CA 1.007 55.867 54.840 0.033 0.000 0.869 46 L CB 0.251 42.331 42.059 0.035 0.000 1.123 46 L HN 0.801 nan 8.230 nan 0.000 0.484 47 L N 4.620 125.782 121.223 -0.102 0.000 2.588 47 L HA 0.327 4.669 4.340 0.002 0.000 0.194 47 L C -0.166 176.684 176.870 -0.034 0.000 1.070 47 L CA -0.205 54.557 54.840 -0.129 0.000 0.852 47 L CB 0.076 42.000 42.059 -0.226 0.000 1.199 47 L HN 0.397 nan 8.230 nan 0.000 0.486 48 I N 0.303 120.881 120.570 0.013 0.000 2.509 48 I HA 0.302 4.473 4.170 0.002 0.000 0.293 48 I C -0.903 175.231 176.117 0.028 0.000 1.020 48 I CA -0.738 60.582 61.300 0.033 0.000 1.088 48 I CB 1.518 39.605 38.000 0.144 0.000 1.267 48 I HN 0.046 nan 8.210 nan 0.000 0.430 49 Y N 1.544 121.819 120.300 -0.041 0.000 2.562 49 Y HA 0.580 5.132 4.550 0.002 0.000 0.343 49 Y C 0.360 176.232 175.900 -0.046 0.000 1.025 49 Y CA -1.400 56.654 58.100 -0.077 0.000 1.082 49 Y CB 0.839 39.256 38.460 -0.072 0.000 1.264 49 Y HN 0.672 nan 8.280 nan 0.000 0.478 50 D N 1.403 121.853 120.400 0.084 0.000 2.751 50 D HA -0.281 4.361 4.640 0.002 0.000 0.233 50 D C 0.996 177.267 176.300 -0.050 0.000 1.149 50 D CA 1.981 55.989 54.000 0.012 0.000 0.682 50 D CB -1.131 39.714 40.800 0.076 0.000 1.068 50 D HN 1.683 nan 8.370 nan 0.000 0.429 51 A N -1.608 121.179 122.820 -0.055 0.000 3.261 51 A HA -0.342 3.979 4.320 0.002 0.000 0.240 51 A C 1.668 179.310 177.584 0.098 0.000 0.644 51 A CA 2.723 54.786 52.037 0.043 0.000 1.228 51 A CB -2.060 17.034 19.000 0.156 0.000 1.281 51 A HN 1.501 nan 8.150 nan 0.000 0.685 52 S N -1.717 113.970 115.700 -0.021 0.000 2.893 52 S HA 0.546 5.018 4.470 0.002 0.000 0.258 52 S C 0.122 174.629 174.600 -0.156 0.000 1.034 52 S CA 0.840 59.016 58.200 -0.040 0.000 1.167 52 S CB 0.215 63.410 63.200 -0.008 0.000 1.137 52 S HN 1.096 nan 8.310 nan 0.000 0.650 53 S N 2.701 118.186 115.700 -0.358 0.000 2.438 53 S HA 0.530 5.001 4.470 0.002 0.000 0.293 53 S C -0.485 173.830 174.600 -0.475 0.000 1.141 53 S CA -0.569 57.297 58.200 -0.557 0.000 1.080 53 S CB 1.175 63.672 63.200 -1.171 0.000 0.978 53 S HN 0.500 nan 8.310 nan 0.000 0.479 54 L N 3.789 124.896 121.223 -0.195 0.000 2.477 54 L HA 0.208 4.550 4.340 0.002 0.000 0.272 54 L C 0.431 177.336 176.870 0.058 0.000 1.157 54 L CA 0.006 54.818 54.840 -0.046 0.000 0.889 54 L CB 0.063 42.129 42.059 0.011 0.000 1.158 54 L HN 0.617 nan 8.230 nan 0.000 0.473 55 E N 3.616 123.902 120.200 0.143 0.000 2.480 55 E HA 0.001 4.352 4.350 0.002 0.000 0.258 55 E C -0.018 176.665 176.600 0.138 0.000 0.984 55 E CA 0.498 57.045 56.400 0.244 0.000 0.930 55 E CB 0.499 30.291 29.700 0.154 0.000 0.936 55 E HN 0.649 nan 8.360 nan 0.000 0.466 56 S N 3.589 119.372 115.700 0.139 0.000 2.558 56 S HA 0.284 4.756 4.470 0.002 0.000 0.293 56 S C 1.153 175.787 174.600 0.056 0.000 1.292 56 S CA 0.963 59.213 58.200 0.083 0.000 1.063 56 S CB -0.273 62.966 63.200 0.065 0.000 0.831 56 S HN 1.194 nan 8.310 nan 0.000 0.499 57 G N 2.555 111.384 108.800 0.049 0.000 2.159 57 G HA2 -0.209 3.752 3.960 0.002 0.000 0.256 57 G HA3 -0.209 3.752 3.960 0.002 0.000 0.256 57 G C 0.044 174.970 174.900 0.043 0.000 0.977 57 G CA 0.146 45.270 45.100 0.041 0.000 0.652 57 G HN 1.005 nan 8.290 nan 0.000 0.531 58 V N 1.761 121.704 119.914 0.049 0.000 2.472 58 V HA 0.514 4.635 4.120 0.002 0.000 0.290 58 V C -1.474 174.685 176.094 0.110 0.000 1.037 58 V CA -1.653 60.675 62.300 0.046 0.000 0.908 58 V CB 1.654 33.472 31.823 -0.008 0.000 0.985 58 V HN 0.110 nan 8.190 nan 0.000 0.454 59 P HA -0.025 nan 4.420 nan 0.000 0.264 59 P C 0.623 178.068 177.300 0.240 0.000 1.179 59 P CA 0.340 63.573 63.100 0.222 0.000 0.763 59 P CB 0.395 32.293 31.700 0.330 0.000 0.806 60 S N 2.359 118.127 115.700 0.113 0.000 2.650 60 S HA 0.017 4.488 4.470 0.002 0.000 0.219 60 S C 1.208 175.811 174.600 0.005 0.000 0.960 60 S CA -0.017 58.222 58.200 0.066 0.000 0.925 60 S CB -0.434 62.783 63.200 0.029 0.000 0.775 60 S HN 0.347 nan 8.310 nan 0.000 0.525 61 R N -0.256 120.210 120.500 -0.057 0.000 2.236 61 R HA 0.209 4.550 4.340 0.002 0.000 0.208 61 R C -0.481 175.613 176.300 -0.343 0.000 1.036 61 R CA 0.408 56.359 56.100 -0.248 0.000 1.001 61 R CB -0.135 29.916 30.300 -0.414 0.000 0.896 61 R HN 0.433 nan 8.270 nan 0.000 0.464 62 F N 0.906 120.814 119.950 -0.070 0.000 2.385 62 F HA 0.208 4.737 4.527 0.002 0.000 0.336 62 F C 0.678 176.419 175.800 -0.099 0.000 1.100 62 F CA -0.360 57.583 58.000 -0.095 0.000 1.116 62 F CB 1.529 40.494 39.000 -0.059 0.000 1.166 62 F HN -0.118 nan 8.300 nan 0.000 0.511 63 S N 1.043 116.765 115.700 0.037 0.000 2.550 63 S HA 0.897 5.368 4.470 0.002 0.000 0.270 63 S C -0.826 173.728 174.600 -0.078 0.000 1.145 63 S CA -0.829 57.359 58.200 -0.020 0.000 0.852 63 S CB 1.637 64.809 63.200 -0.046 0.000 1.119 63 S HN 0.971 nan 8.310 nan 0.000 0.465 64 G N -0.221 108.552 108.800 -0.044 0.000 2.574 64 G HA2 0.762 4.723 3.960 0.002 0.000 0.299 64 G HA3 0.762 4.723 3.960 0.002 0.000 0.299 64 G C -1.204 173.728 174.900 0.053 0.000 1.298 64 G CA -0.686 44.405 45.100 -0.015 0.000 0.952 64 G HN 1.142 nan 8.290 nan 0.000 0.477 65 S N -1.129 114.648 115.700 0.129 0.000 2.570 65 S HA 0.904 5.376 4.470 0.002 0.000 0.270 65 S C -0.185 174.535 174.600 0.200 0.000 1.149 65 S CA 0.718 58.987 58.200 0.115 0.000 0.837 65 S CB 1.445 64.666 63.200 0.036 0.000 1.124 65 S HN 2.609 nan 8.310 nan 0.000 0.465 66 G N 1.102 109.960 108.800 0.097 0.000 2.355 66 G HA2 0.402 4.363 3.960 0.002 0.000 0.619 66 G HA3 0.402 4.363 3.960 0.002 0.000 0.619 66 G C -0.841 173.966 174.900 -0.155 0.000 1.337 66 G CA 0.042 45.085 45.100 -0.095 0.000 0.993 66 G HN 1.518 nan 8.290 nan 0.000 0.599 67 S N -1.233 114.143 115.700 -0.541 0.000 2.558 67 S HA 0.731 5.202 4.470 0.002 0.000 0.277 67 S C 1.016 175.351 174.600 -0.441 0.000 1.143 67 S CA 1.372 59.385 58.200 -0.310 0.000 0.865 67 S CB 0.914 64.055 63.200 -0.099 0.000 1.102 67 S HN 2.967 nan 8.310 nan 0.000 0.454 68 G N 3.152 111.852 108.800 -0.165 0.000 5.306 68 G HA2 -0.319 3.643 3.960 0.002 0.000 0.318 68 G HA3 -0.319 3.643 3.960 0.002 0.000 0.318 68 G C 0.949 175.805 174.900 -0.074 0.000 1.413 68 G CA 1.325 46.363 45.100 -0.103 0.000 0.981 68 G HN 1.229 nan 8.290 nan 0.000 0.788 69 T N 1.067 115.479 114.554 -0.235 0.000 2.964 69 T HA 0.322 4.673 4.350 0.002 0.000 0.250 69 T C 0.050 174.658 174.700 -0.153 0.000 0.982 69 T CA 0.848 62.895 62.100 -0.087 0.000 0.959 69 T CB 0.446 69.287 68.868 -0.045 0.000 1.141 69 T HN 0.458 nan 8.240 nan 0.000 0.494 70 E N 1.066 121.006 120.200 -0.434 0.000 2.199 70 E HA 0.540 4.892 4.350 0.002 0.000 0.265 70 E C -1.535 174.727 176.600 -0.562 0.000 0.882 70 E CA -0.378 55.846 56.400 -0.292 0.000 0.759 70 E CB 1.891 31.495 29.700 -0.160 0.000 1.148 70 E HN 0.233 nan 8.360 nan 0.000 0.412 71 F N 0.201 120.225 119.950 0.124 0.000 2.588 71 F HA 0.480 5.008 4.527 0.002 0.000 0.314 71 F C 0.407 176.384 175.800 0.296 0.000 1.069 71 F CA -0.751 57.374 58.000 0.209 0.000 0.931 71 F CB 2.280 41.428 39.000 0.246 0.000 1.260 71 F HN 0.213 nan 8.300 nan 0.000 0.465 72 T N 0.137 114.948 114.554 0.429 0.000 2.916 72 T HA 0.738 5.090 4.350 0.002 0.000 0.305 72 T C -1.677 172.926 174.700 -0.161 0.000 1.119 72 T CA -0.752 61.443 62.100 0.159 0.000 1.008 72 T CB 1.879 70.766 68.868 0.032 0.000 1.129 72 T HN 0.619 nan 8.240 nan 0.000 0.480 73 L N 1.283 122.122 121.223 -0.640 0.000 2.330 73 L HA 0.884 5.225 4.340 0.002 0.000 0.271 73 L C -0.724 175.869 176.870 -0.461 0.000 1.013 73 L CA 0.040 54.374 54.840 -0.842 0.000 0.816 73 L CB 2.332 43.474 42.059 -1.528 0.000 1.287 73 L HN 1.002 nan 8.230 nan 0.000 0.435 74 T N 5.360 119.713 114.554 -0.335 0.000 3.011 74 T HA 0.529 4.881 4.350 0.002 0.000 0.303 74 T C -0.637 173.900 174.700 -0.272 0.000 0.997 74 T CA -0.164 61.782 62.100 -0.257 0.000 1.007 74 T CB 0.783 69.543 68.868 -0.181 0.000 1.017 74 T HN 0.423 nan 8.240 nan 0.000 0.443 75 I N 2.942 123.311 120.570 -0.334 0.000 2.307 75 I HA 0.221 4.392 4.170 0.002 0.000 0.289 75 I C 1.468 177.387 176.117 -0.330 0.000 1.021 75 I CA -0.443 60.581 61.300 -0.460 0.000 1.224 75 I CB 1.395 39.066 38.000 -0.547 0.000 1.376 75 I HN 0.619 nan 8.210 nan 0.000 0.470 76 S N 3.659 119.182 115.700 -0.296 0.000 2.414 76 S HA -0.144 4.327 4.470 0.002 0.000 0.225 76 S C 0.895 175.384 174.600 -0.185 0.000 1.041 76 S CA 1.487 59.566 58.200 -0.201 0.000 1.114 76 S CB -0.141 62.958 63.200 -0.168 0.000 1.064 76 S HN 0.712 nan 8.310 nan 0.000 0.420 77 T N 2.594 117.028 114.554 -0.200 0.000 2.842 77 T HA 0.460 4.811 4.350 0.002 0.000 0.308 77 T C -0.507 174.072 174.700 -0.201 0.000 1.041 77 T CA -0.483 61.521 62.100 -0.160 0.000 0.964 77 T CB 0.930 69.730 68.868 -0.113 0.000 0.972 77 T HN 0.059 nan 8.240 nan 0.000 0.460 78 L N 4.742 125.850 121.223 -0.192 0.000 2.559 78 L HA 0.185 4.526 4.340 0.002 0.000 0.282 78 L C 0.541 177.304 176.870 -0.179 0.000 1.232 78 L CA 0.982 55.682 54.840 -0.234 0.000 0.885 78 L CB 0.151 42.104 42.059 -0.177 0.000 1.131 78 L HN 0.463 nan 8.230 nan 0.000 0.498 79 R N 4.302 124.656 120.500 -0.244 0.000 2.930 79 R HA 0.438 4.780 4.340 0.002 0.000 0.257 79 R C -1.918 174.330 176.300 -0.086 0.000 1.107 79 R CA -2.011 54.023 56.100 -0.110 0.000 0.999 79 R CB -0.206 30.048 30.300 -0.077 0.000 1.209 79 R HN 0.250 nan 8.270 nan 0.000 0.486 80 P HA -0.151 nan 4.420 nan 0.000 0.216 80 P C 0.720 178.207 177.300 0.312 0.000 1.150 80 P CA 1.327 64.640 63.100 0.355 0.000 0.837 80 P CB 0.302 32.114 31.700 0.186 0.000 0.786 81 E N -1.200 119.063 120.200 0.104 0.000 2.465 81 E HA -0.032 4.320 4.350 0.002 0.000 0.191 81 E C 0.179 176.802 176.600 0.037 0.000 1.053 81 E CA 0.508 56.969 56.400 0.103 0.000 0.869 81 E CB -0.604 29.147 29.700 0.086 0.000 0.977 81 E HN 0.188 nan 8.360 nan 0.000 0.483 82 D N 0.461 120.743 120.400 -0.195 0.000 2.328 82 D HA 0.105 4.746 4.640 0.002 0.000 0.221 82 D C -0.673 175.493 176.300 -0.223 0.000 1.072 82 D CA 0.007 53.902 54.000 -0.175 0.000 0.850 82 D CB -0.246 40.369 40.800 -0.309 0.000 0.922 82 D HN 0.154 nan 8.370 nan 0.000 0.516 83 F N 1.074 121.120 119.950 0.160 0.000 2.375 83 F HA 0.580 5.108 4.527 0.002 0.000 0.362 83 F C 0.773 176.631 175.800 0.098 0.000 1.129 83 F CA -0.539 57.548 58.000 0.144 0.000 1.154 83 F CB 0.917 39.972 39.000 0.091 0.000 1.205 83 F HN -0.192 nan 8.300 nan 0.000 0.513 84 A N 1.444 124.391 122.820 0.213 0.000 2.438 84 A HA 0.734 5.056 4.320 0.002 0.000 0.301 84 A C -0.984 176.579 177.584 -0.034 0.000 1.101 84 A CA -0.920 51.130 52.037 0.022 0.000 0.621 84 A CB 0.631 19.542 19.000 -0.149 0.000 1.350 84 A HN 0.320 nan 8.150 nan 0.000 0.496 85 T N 1.091 115.571 114.554 -0.124 0.000 2.799 85 T HA 0.603 4.955 4.350 0.002 0.000 0.286 85 T C -1.298 173.212 174.700 -0.317 0.000 0.973 85 T CA 0.434 62.447 62.100 -0.144 0.000 1.035 85 T CB 0.137 68.920 68.868 -0.142 0.000 0.932 85 T HN 0.330 nan 8.240 nan 0.000 0.469 86 Y N 1.729 121.972 120.300 -0.095 0.000 2.360 86 Y HA 0.549 5.100 4.550 0.002 0.000 0.337 86 Y C -0.368 175.521 175.900 -0.017 0.000 1.039 86 Y CA -0.957 57.185 58.100 0.070 0.000 1.109 86 Y CB 1.092 39.650 38.460 0.164 0.000 1.201 86 Y HN 0.589 nan 8.280 nan 0.000 0.458 87 Y N 1.338 121.928 120.300 0.484 0.000 2.485 87 Y HA 0.584 5.135 4.550 0.002 0.000 0.345 87 Y C 0.054 176.188 175.900 0.389 0.000 0.998 87 Y CA -1.239 57.100 58.100 0.398 0.000 1.059 87 Y CB 1.579 40.216 38.460 0.294 0.000 1.234 87 Y HN 0.766 nan 8.280 nan 0.000 0.461 88 c N 0.966 119.701 118.600 0.226 0.000 2.486 88 c HA 0.861 5.433 4.570 0.002 0.000 0.348 88 c C -0.775 173.283 174.090 -0.054 0.000 1.203 88 c CA -0.647 55.487 56.329 -0.324 0.000 1.911 88 c CB 1.475 43.341 42.510 -1.073 0.000 2.340 88 c HN 0.907 nan 8.230 nan 0.000 0.511 89 Q N 1.035 120.681 119.800 -0.256 0.000 2.320 89 Q HA 0.480 4.822 4.340 0.002 0.000 0.272 89 Q C -1.675 174.090 176.000 -0.392 0.000 1.023 89 Q CA -0.096 55.495 55.803 -0.354 0.000 0.855 89 Q CB 2.156 30.623 28.738 -0.453 0.000 1.367 89 Q HN 0.940 nan 8.270 nan 0.000 0.406 90 Q N 2.543 122.132 119.800 -0.350 0.000 2.282 90 Q HA 0.517 4.859 4.340 0.002 0.000 0.260 90 Q C -1.178 174.643 176.000 -0.299 0.000 0.964 90 Q CA -0.406 55.220 55.803 -0.296 0.000 0.880 90 Q CB 1.424 30.059 28.738 -0.172 0.000 1.286 90 Q HN 0.626 nan 8.270 nan 0.000 0.445 91 L N 1.863 122.866 121.223 -0.366 0.000 3.218 91 L HA 0.317 4.658 4.340 0.002 0.000 0.279 91 L C 0.567 177.205 176.870 -0.386 0.000 1.287 91 L CA -0.036 54.436 54.840 -0.614 0.000 1.024 91 L CB -0.243 41.359 42.059 -0.761 0.000 1.409 91 L HN 0.909 nan 8.230 nan 0.000 0.580 92 H N 0.118 118.958 119.070 -0.385 0.000 2.399 92 H HA 0.267 4.824 4.556 0.001 0.000 0.300 92 H C -0.025 174.936 175.328 -0.612 0.000 1.048 92 H CA 0.874 56.606 56.048 -0.528 0.000 1.370 92 H CB 0.366 29.733 29.762 -0.658 0.000 1.428 92 H HN 0.137 nan 8.280 nan 0.000 0.534 93 F N -0.375 119.523 119.950 -0.087 0.000 2.522 93 F HA 0.297 4.826 4.527 0.003 0.000 0.324 93 F C -0.749 175.021 175.800 -0.051 0.000 1.077 93 F CA -1.347 56.582 58.000 -0.120 0.000 0.944 93 F CB 1.108 40.112 39.000 0.007 0.000 1.175 93 F HN -0.093 nan 8.300 nan 0.000 0.468 94 Y N 2.552 122.996 120.300 0.241 0.000 2.319 94 Y HA 0.288 4.839 4.550 0.002 0.000 0.328 94 Y C -1.648 174.297 175.900 0.075 0.000 1.133 94 Y CA -2.567 55.579 58.100 0.077 0.000 1.265 94 Y CB -0.288 38.163 38.460 -0.016 0.000 1.218 94 Y HN 0.273 nan 8.280 nan 0.000 0.508 95 P HA 0.142 nan 4.420 nan 0.000 0.278 95 P C -1.133 176.283 177.300 0.193 0.000 1.238 95 P CA -0.439 62.757 63.100 0.160 0.000 0.794 95 P CB 0.610 32.356 31.700 0.076 0.000 0.955 96 H N 0.411 119.551 119.070 0.116 0.000 3.191 96 H HA 0.149 4.706 4.556 0.002 0.000 0.261 96 H C 0.949 176.197 175.328 -0.133 0.000 1.013 96 H CA -0.392 55.627 56.048 -0.048 0.000 1.457 96 H CB -0.018 29.688 29.762 -0.094 0.000 1.535 96 H HN 0.421 nan 8.280 nan 0.000 0.518 97 T N 1.451 115.996 114.554 -0.016 0.000 2.909 97 T HA 0.348 4.699 4.350 0.002 0.000 0.286 97 T C -0.223 174.357 174.700 -0.200 0.000 1.002 97 T CA -0.774 61.308 62.100 -0.030 0.000 1.074 97 T CB 0.777 69.672 68.868 0.045 0.000 0.984 97 T HN 0.240 nan 8.240 nan 0.000 0.495 98 F N 0.995 120.965 119.950 0.033 0.000 2.422 98 F HA 0.602 5.130 4.527 0.002 0.000 0.333 98 F C 1.394 177.236 175.800 0.072 0.000 1.095 98 F CA -0.500 57.516 58.000 0.027 0.000 1.038 98 F CB 1.383 40.361 39.000 -0.038 0.000 1.156 98 F HN 0.983 nan 8.300 nan 0.000 0.483 99 G N 0.669 109.641 108.800 0.287 0.000 2.667 99 G HA2 0.324 4.286 3.960 0.002 0.000 0.250 99 G HA3 0.324 4.286 3.960 0.002 0.000 0.250 99 G C 1.012 176.112 174.900 0.333 0.000 1.212 99 G CA -0.186 45.058 45.100 0.241 0.000 0.874 99 G HN 0.927 nan 8.290 nan 0.000 0.561 100 G N -1.279 107.665 108.800 0.240 0.000 2.572 100 G HA2 0.473 4.435 3.960 0.002 0.000 0.216 100 G HA3 0.473 4.435 3.960 0.002 0.000 0.216 100 G C 0.955 175.989 174.900 0.223 0.000 1.133 100 G CA 0.949 46.185 45.100 0.227 0.000 0.791 100 G HN 1.991 nan 8.290 nan 0.000 0.538 101 G N -2.126 106.747 108.800 0.121 0.000 2.617 101 G HA2 0.250 4.212 3.960 0.002 0.000 0.686 101 G HA3 0.250 4.212 3.960 0.002 0.000 0.686 101 G C -0.713 174.143 174.900 -0.074 0.000 1.214 101 G CA -0.369 44.583 45.100 -0.246 0.000 0.796 101 G HN 0.639 nan 8.290 nan 0.000 0.654 102 T N 1.348 115.849 114.554 -0.087 0.000 2.965 102 T HA 0.529 4.880 4.350 0.002 0.000 0.306 102 T C 0.260 175.016 174.700 0.094 0.000 0.991 102 T CA -0.647 61.488 62.100 0.060 0.000 1.001 102 T CB 1.395 70.348 68.868 0.141 0.000 0.984 102 T HN 0.748 nan 8.240 nan 0.000 0.446 103 R N 2.598 123.149 120.500 0.086 0.000 2.410 103 R HA 0.661 5.002 4.340 0.002 0.000 0.288 103 R C -1.138 175.270 176.300 0.179 0.000 1.051 103 R CA -0.392 55.782 56.100 0.123 0.000 1.021 103 R CB 0.636 30.993 30.300 0.095 0.000 1.032 103 R HN 0.399 nan 8.270 nan 0.000 0.481 104 V N 4.695 124.758 119.914 0.249 0.000 2.444 104 V HA 0.308 4.429 4.120 0.002 0.000 0.294 104 V C -0.564 175.753 176.094 0.372 0.000 1.022 104 V CA -0.791 61.685 62.300 0.294 0.000 0.850 104 V CB 1.721 33.744 31.823 0.333 0.000 0.992 104 V HN 0.837 nan 8.190 nan 0.000 0.426 105 D N 2.045 122.637 120.400 0.321 0.000 2.414 105 D HA 0.572 5.214 4.640 0.002 0.000 0.241 105 D C -0.452 175.954 176.300 0.176 0.000 1.008 105 D CA -0.283 53.866 54.000 0.249 0.000 1.001 105 D CB 2.984 43.923 40.800 0.231 0.000 1.277 105 D HN 0.484 nan 8.370 nan 0.000 0.538 106 V N -0.916 118.881 119.914 -0.196 0.000 2.716 106 V HA 0.545 4.667 4.120 0.002 0.000 0.304 106 V C -0.111 175.926 176.094 -0.095 0.000 1.053 106 V CA -0.663 61.437 62.300 -0.333 0.000 0.984 106 V CB 1.486 32.766 31.823 -0.906 0.000 1.021 106 V HN 0.395 nan 8.190 nan 0.000 0.467 107 R N 3.222 123.676 120.500 -0.076 0.000 2.500 107 R HA 0.790 5.132 4.340 0.002 0.000 0.277 107 R C -0.356 175.761 176.300 -0.305 0.000 1.026 107 R CA -0.610 55.433 56.100 -0.096 0.000 1.058 107 R CB 1.460 31.757 30.300 -0.005 0.000 1.078 107 R HN 1.012 nan 8.270 nan 0.000 0.509 108 R N -1.564 118.647 120.500 -0.482 0.000 2.728 108 R HA 0.192 4.533 4.340 0.002 0.000 0.274 108 R C -1.314 174.766 176.300 -0.366 0.000 1.032 108 R CA -0.998 54.816 56.100 -0.477 0.000 0.866 108 R CB 0.563 30.481 30.300 -0.637 0.000 1.263 108 R HN 0.617 nan 8.270 nan 0.000 0.475 109 T N -0.656 113.782 114.554 -0.193 0.000 2.884 109 T HA 0.290 4.642 4.350 0.002 0.000 0.298 109 T C 0.641 175.345 174.700 0.007 0.000 0.998 109 T CA -0.750 61.313 62.100 -0.061 0.000 1.124 109 T CB 1.079 69.927 68.868 -0.033 0.000 0.931 109 T HN 0.396 nan 8.240 nan 0.000 0.531 110 V N 3.043 123.026 119.914 0.114 0.000 2.717 110 V HA 0.238 4.360 4.120 0.002 0.000 0.302 110 V C 1.083 177.301 176.094 0.206 0.000 1.097 110 V CA 0.538 62.973 62.300 0.226 0.000 1.262 110 V CB -1.553 30.353 31.823 0.139 0.000 0.846 110 V HN 1.216 nan 8.190 nan 0.000 0.485 111 A N 5.135 128.144 122.820 0.315 0.000 2.306 111 A HA 0.869 5.190 4.320 0.002 0.000 0.330 111 A C 0.274 178.054 177.584 0.327 0.000 1.146 111 A CA -0.151 52.033 52.037 0.245 0.000 0.827 111 A CB 1.220 20.332 19.000 0.185 0.000 1.178 111 A HN 1.371 nan 8.150 nan 0.000 0.490 112 A N 2.239 125.185 122.820 0.210 0.000 2.301 112 A HA 0.676 4.997 4.320 0.002 0.000 0.298 112 A C -2.653 175.009 177.584 0.129 0.000 1.185 112 A CA -1.669 50.481 52.037 0.187 0.000 0.830 112 A CB -0.132 18.929 19.000 0.102 0.000 1.112 112 A HN 0.516 nan 8.150 nan 0.000 0.508 113 P HA 0.122 nan 4.420 nan 0.000 0.269 113 P C -0.462 176.776 177.300 -0.104 0.000 1.263 113 P CA 0.315 63.390 63.100 -0.042 0.000 0.813 113 P CB 0.487 32.011 31.700 -0.293 0.000 0.868 114 S N 2.765 118.399 115.700 -0.110 0.000 2.498 114 S HA 0.160 4.631 4.470 0.002 0.000 0.314 114 S C 0.465 174.632 174.600 -0.722 0.000 1.141 114 S CA -0.520 57.487 58.200 -0.322 0.000 1.087 114 S CB -0.252 62.833 63.200 -0.191 0.000 1.178 114 S HN 0.152 nan 8.310 nan 0.000 0.533 115 V N 5.391 124.931 119.914 -0.622 0.000 2.461 115 V HA 0.458 4.579 4.120 0.002 0.000 0.275 115 V C -0.152 175.534 176.094 -0.681 0.000 1.047 115 V CA -0.248 61.723 62.300 -0.549 0.000 0.955 115 V CB -0.149 31.505 31.823 -0.281 0.000 0.988 115 V HN 0.687 nan 8.190 nan 0.000 0.471 116 F N 4.252 124.213 119.950 0.018 0.000 2.712 116 F HA 0.803 5.332 4.527 0.002 0.000 0.367 116 F C -0.108 175.665 175.800 -0.046 0.000 1.132 116 F CA -1.090 56.881 58.000 -0.047 0.000 1.066 116 F CB 1.856 40.829 39.000 -0.045 0.000 1.416 116 F HN 0.337 nan 8.300 nan 0.000 0.515 117 I N 0.256 120.813 120.570 -0.021 0.000 2.753 117 I HA 0.408 4.579 4.170 0.002 0.000 0.291 117 I C -2.160 173.798 176.117 -0.265 0.000 1.425 117 I CA -0.353 60.983 61.300 0.059 0.000 1.039 117 I CB 1.741 39.876 38.000 0.225 0.000 1.349 117 I HN 0.464 nan 8.210 nan 0.000 0.430 118 F N 7.377 127.436 119.950 0.181 0.000 2.499 118 F HA 0.581 5.109 4.527 0.002 0.000 0.333 118 F C -2.370 173.413 175.800 -0.028 0.000 1.138 118 F CA -1.980 56.037 58.000 0.028 0.000 0.945 118 F CB 1.505 40.525 39.000 0.034 0.000 1.181 118 F HN 0.178 nan 8.300 nan 0.000 0.435 119 P HA 0.155 nan 4.420 nan 0.000 0.274 119 P C -2.430 174.805 177.300 -0.109 0.000 1.237 119 P CA -1.139 61.793 63.100 -0.280 0.000 0.793 119 P CB -0.055 31.220 31.700 -0.709 0.000 0.977 120 P HA -0.019 nan 4.420 nan 0.000 0.266 120 P C -0.398 176.818 177.300 -0.140 0.000 1.193 120 P CA 0.418 63.395 63.100 -0.206 0.000 0.770 120 P CB 0.265 31.699 31.700 -0.443 0.000 0.836 121 S N 1.220 116.857 115.700 -0.104 0.000 2.576 121 S HA -0.004 4.467 4.470 0.002 0.000 0.276 121 S C 1.218 175.778 174.600 -0.068 0.000 1.339 121 S CA -0.230 57.928 58.200 -0.069 0.000 1.039 121 S CB 0.374 63.539 63.200 -0.057 0.000 0.902 121 S HN 0.503 nan 8.310 nan 0.000 0.516 122 D N 1.404 121.780 120.400 -0.041 0.000 2.219 122 D HA -0.082 4.559 4.640 0.002 0.000 0.205 122 D C 1.495 177.778 176.300 -0.028 0.000 0.970 122 D CA 1.103 55.088 54.000 -0.025 0.000 0.851 122 D CB 0.086 40.880 40.800 -0.010 0.000 0.943 122 D HN 0.560 nan 8.370 nan 0.000 0.488 123 E N -0.064 120.116 120.200 -0.032 0.000 2.110 123 E HA -0.167 4.184 4.350 0.002 0.000 0.193 123 E C 1.902 178.478 176.600 -0.039 0.000 0.988 123 E CA 0.802 57.184 56.400 -0.031 0.000 0.804 123 E CB -0.160 29.522 29.700 -0.030 0.000 0.745 123 E HN 0.390 nan 8.360 nan 0.000 0.458 124 Q N -0.027 119.740 119.800 -0.055 0.000 2.062 124 Q HA -0.113 4.228 4.340 0.002 0.000 0.196 124 Q C 1.828 177.786 176.000 -0.070 0.000 0.967 124 Q CA 0.636 56.399 55.803 -0.067 0.000 0.832 124 Q CB 0.054 28.738 28.738 -0.090 0.000 0.899 124 Q HN 0.196 nan 8.270 nan 0.000 0.442 125 L N 1.447 122.623 121.223 -0.080 0.000 2.043 125 L HA -0.210 4.131 4.340 0.002 0.000 0.212 125 L C 2.004 178.857 176.870 -0.028 0.000 1.075 125 L CA 1.858 56.659 54.840 -0.065 0.000 0.752 125 L CB -0.888 41.145 42.059 -0.043 0.000 0.891 125 L HN 0.233 nan 8.230 nan 0.000 0.432 126 K N -0.559 119.828 120.400 -0.022 0.000 2.574 126 K HA -0.057 4.264 4.320 0.002 0.000 0.193 126 K C 1.733 178.324 176.600 -0.014 0.000 1.035 126 K CA 0.945 57.225 56.287 -0.011 0.000 0.982 126 K CB 0.013 32.508 32.500 -0.009 0.000 0.795 126 K HN 0.430 nan 8.250 nan 0.000 0.491 127 S N -1.764 113.923 115.700 -0.022 0.000 2.523 127 S HA 0.174 4.646 4.470 0.002 0.000 0.217 127 S C 1.228 175.817 174.600 -0.019 0.000 0.996 127 S CA 0.270 58.458 58.200 -0.021 0.000 0.921 127 S CB 0.851 64.035 63.200 -0.027 0.000 0.829 127 S HN 0.334 nan 8.310 nan 0.000 0.495 128 G N 0.798 109.587 108.800 -0.019 0.000 2.184 128 G HA2 -0.132 3.829 3.960 0.002 0.000 0.206 128 G HA3 -0.132 3.829 3.960 0.002 0.000 0.206 128 G C 0.129 175.018 174.900 -0.018 0.000 0.995 128 G CA 0.087 45.180 45.100 -0.011 0.000 0.651 128 G HN 1.296 nan 8.290 nan 0.000 0.511 129 T N -2.094 112.436 114.554 -0.040 0.000 2.901 129 T HA 0.937 5.289 4.350 0.002 0.000 0.293 129 T C -0.412 174.218 174.700 -0.117 0.000 1.084 129 T CA 0.175 62.239 62.100 -0.059 0.000 1.008 129 T CB 2.431 71.267 68.868 -0.053 0.000 1.170 129 T HN 1.832 nan 8.240 nan 0.000 0.509 130 A N 0.771 123.496 122.820 -0.158 0.000 2.414 130 A HA 0.793 5.115 4.320 0.002 0.000 0.306 130 A C -0.496 176.951 177.584 -0.228 0.000 1.054 130 A CA -0.866 50.996 52.037 -0.291 0.000 0.724 130 A CB 1.743 20.393 19.000 -0.584 0.000 1.267 130 A HN 0.790 nan 8.150 nan 0.000 0.418 131 S N 0.957 116.526 115.700 -0.218 0.000 2.774 131 S HA 0.450 4.921 4.470 0.002 0.000 0.297 131 S C -0.583 173.952 174.600 -0.108 0.000 1.143 131 S CA -0.405 57.705 58.200 -0.151 0.000 1.090 131 S CB 1.139 64.280 63.200 -0.099 0.000 1.019 131 S HN 0.655 nan 8.310 nan 0.000 0.482 132 V N 3.939 123.788 119.914 -0.108 0.000 2.461 132 V HA 0.450 4.571 4.120 0.002 0.000 0.275 132 V C 0.031 176.226 176.094 0.168 0.000 1.047 132 V CA -0.477 61.867 62.300 0.072 0.000 0.955 132 V CB 1.211 33.104 31.823 0.117 0.000 0.988 132 V HN 0.596 nan 8.190 nan 0.000 0.471 133 V N 4.024 124.176 119.914 0.397 0.000 2.555 133 V HA 0.397 4.519 4.120 0.002 0.000 0.302 133 V C -0.303 176.176 176.094 0.641 0.000 1.038 133 V CA -0.503 62.076 62.300 0.465 0.000 0.887 133 V CB 1.908 33.892 31.823 0.268 0.000 0.991 133 V HN 0.988 nan 8.190 nan 0.000 0.434 134 c N 6.951 125.906 118.600 0.591 0.000 2.321 134 c HA 0.679 5.250 4.570 0.002 0.000 0.323 134 c C -0.466 173.781 174.090 0.261 0.000 1.191 134 c CA -0.652 55.880 56.329 0.338 0.000 1.455 134 c CB -0.029 42.448 42.510 -0.055 0.000 2.083 134 c HN 0.818 nan 8.230 nan 0.000 0.442 135 L N 6.767 128.186 121.223 0.326 0.000 2.292 135 L HA 0.684 5.025 4.340 0.002 0.000 0.284 135 L C -0.949 176.020 176.870 0.164 0.000 1.065 135 L CA 0.130 55.159 54.840 0.315 0.000 0.806 135 L CB 1.012 43.386 42.059 0.525 0.000 1.175 135 L HN 0.552 nan 8.230 nan 0.000 0.431 136 L N 5.538 126.846 121.223 0.142 0.000 2.371 136 L HA 0.455 4.797 4.340 0.002 0.000 0.262 136 L C -0.257 176.779 176.870 0.278 0.000 1.054 136 L CA -0.069 54.814 54.840 0.071 0.000 0.924 136 L CB 0.339 42.346 42.059 -0.086 0.000 1.295 136 L HN 0.612 nan 8.230 nan 0.000 0.441 137 N N 2.652 121.470 118.700 0.197 0.000 2.444 137 N HA 0.219 4.961 4.740 0.002 0.000 0.271 137 N C -0.554 175.088 175.510 0.220 0.000 1.069 137 N CA -0.108 53.090 53.050 0.247 0.000 0.965 137 N CB 0.228 38.917 38.487 0.337 0.000 1.092 137 N HN 0.466 nan 8.380 nan 0.000 0.476 138 N N 1.615 120.398 118.700 0.139 0.000 2.441 138 N HA -0.205 4.536 4.740 0.002 0.000 0.292 138 N C -1.411 174.189 175.510 0.150 0.000 1.378 138 N CA 1.084 54.160 53.050 0.043 0.000 0.651 138 N CB -1.082 37.438 38.487 0.055 0.000 0.926 138 N HN 0.496 nan 8.380 nan 0.000 0.517 139 F N -0.292 119.676 119.950 0.029 0.000 2.950 139 F HA 0.870 5.399 4.527 0.002 0.000 0.327 139 F C -1.017 174.909 175.800 0.210 0.000 1.197 139 F CA -1.275 56.733 58.000 0.013 0.000 0.954 139 F CB 1.283 40.101 39.000 -0.303 0.000 1.442 139 F HN 0.134 nan 8.300 nan 0.000 0.509 140 Y N 0.419 120.941 120.300 0.370 0.000 2.457 140 Y HA 0.481 5.032 4.550 0.002 0.000 0.322 140 Y C -3.119 173.092 175.900 0.518 0.000 1.218 140 Y CA -1.694 56.623 58.100 0.362 0.000 1.116 140 Y CB 1.990 40.548 38.460 0.163 0.000 1.335 140 Y HN 0.410 nan 8.280 nan 0.000 0.452 141 P HA 0.336 nan 4.420 nan 0.000 0.307 141 P C 0.187 177.459 177.300 -0.045 0.000 1.306 141 P CA -0.011 62.765 63.100 -0.540 0.000 0.742 141 P CB 0.804 32.245 31.700 -0.431 0.000 1.349 142 R N -0.996 119.304 120.500 -0.334 0.000 2.127 142 R HA -0.105 4.236 4.340 0.002 0.000 0.238 142 R C 0.226 176.567 176.300 0.068 0.000 1.134 142 R CA 1.024 56.936 56.100 -0.313 0.000 0.975 142 R CB -0.819 29.109 30.300 -0.619 0.000 0.865 142 R HN 0.481 nan 8.270 nan 0.000 0.447 143 E N 0.678 120.899 120.200 0.035 0.000 2.729 143 E HA 0.121 4.472 4.350 0.002 0.000 0.246 143 E C -0.777 175.914 176.600 0.151 0.000 0.984 143 E CA 0.760 57.204 56.400 0.074 0.000 0.951 143 E CB 0.532 30.263 29.700 0.051 0.000 0.914 143 E HN 0.360 nan 8.360 nan 0.000 0.509 144 A N 3.688 126.527 122.820 0.031 0.000 2.585 144 A HA 0.497 4.819 4.320 0.002 0.000 0.299 144 A C -1.324 176.204 177.584 -0.094 0.000 1.047 144 A CA -1.157 50.830 52.037 -0.083 0.000 0.723 144 A CB 1.094 19.825 19.000 -0.449 0.000 1.275 144 A HN 0.473 nan 8.150 nan 0.000 0.408 145 K N 1.193 121.535 120.400 -0.098 0.000 2.397 145 K HA 0.771 5.093 4.320 0.002 0.000 0.253 145 K C -1.220 175.310 176.600 -0.117 0.000 0.932 145 K CA -0.772 55.467 56.287 -0.080 0.000 0.795 145 K CB 2.283 34.756 32.500 -0.045 0.000 1.159 145 K HN 0.330 nan 8.250 nan 0.000 0.424 146 V N 3.265 123.112 119.914 -0.111 0.000 2.481 146 V HA 0.211 4.332 4.120 0.002 0.000 0.286 146 V C -0.525 175.477 176.094 -0.154 0.000 1.042 146 V CA -0.526 61.665 62.300 -0.181 0.000 0.928 146 V CB 1.219 32.928 31.823 -0.190 0.000 0.986 146 V HN 0.791 nan 8.190 nan 0.000 0.462 147 Q N 3.488 123.153 119.800 -0.225 0.000 2.330 147 Q HA 0.416 4.758 4.340 0.002 0.000 0.269 147 Q C -1.611 174.269 176.000 -0.201 0.000 1.022 147 Q CA -0.379 55.349 55.803 -0.125 0.000 0.796 147 Q CB 2.341 31.032 28.738 -0.078 0.000 1.271 147 Q HN 0.711 nan 8.270 nan 0.000 0.450 148 W N 2.607 123.904 121.300 -0.005 0.000 2.335 148 W HA 0.381 5.042 4.660 0.002 0.000 0.307 148 W C -0.048 176.451 176.519 -0.034 0.000 1.117 148 W CA -0.424 56.921 57.345 -0.000 0.000 1.228 148 W CB 1.101 30.578 29.460 0.028 0.000 1.240 148 W HN 0.239 nan 8.180 nan 0.000 0.468 149 K N 2.513 123.006 120.400 0.156 0.000 2.221 149 K HA 0.637 4.958 4.320 0.002 0.000 0.258 149 K C -1.121 175.462 176.600 -0.028 0.000 0.944 149 K CA -1.015 55.291 56.287 0.032 0.000 0.823 149 K CB 2.370 34.849 32.500 -0.035 0.000 1.113 149 K HN 0.115 nan 8.250 nan 0.000 0.431 150 V N 3.608 123.427 119.914 -0.157 0.000 2.380 150 V HA 0.089 4.210 4.120 0.002 0.000 0.286 150 V C -0.814 175.029 176.094 -0.419 0.000 1.015 150 V CA -0.677 61.376 62.300 -0.412 0.000 0.834 150 V CB 1.119 32.636 31.823 -0.510 0.000 1.009 150 V HN 0.867 nan 8.190 nan 0.000 0.428 151 D N 4.004 124.181 120.400 -0.371 0.000 2.705 151 D HA -0.237 4.405 4.640 0.002 0.000 0.240 151 D C 0.989 177.192 176.300 -0.162 0.000 1.137 151 D CA 1.423 55.283 54.000 -0.234 0.000 0.677 151 D CB -1.057 39.618 40.800 -0.207 0.000 1.049 151 D HN 1.040 nan 8.370 nan 0.000 0.427 152 N N -2.113 116.504 118.700 -0.138 0.000 2.946 152 N HA -0.314 4.427 4.740 0.002 0.000 0.228 152 N C 0.040 175.499 175.510 -0.085 0.000 0.873 152 N CA 1.447 54.441 53.050 -0.094 0.000 1.029 152 N CB -0.566 37.878 38.487 -0.072 0.000 1.047 152 N HN 0.540 nan 8.380 nan 0.000 0.612 153 A N 0.593 123.344 122.820 -0.114 0.000 2.350 153 A HA 0.469 4.790 4.320 0.002 0.000 0.293 153 A C 0.181 177.725 177.584 -0.067 0.000 1.231 153 A CA -0.281 51.699 52.037 -0.094 0.000 0.883 153 A CB 0.397 19.321 19.000 -0.126 0.000 1.133 153 A HN 0.388 nan 8.150 nan 0.000 0.533 154 L N 2.573 123.776 121.223 -0.032 0.000 2.485 154 L HA 0.175 4.516 4.340 0.002 0.000 0.275 154 L C -0.018 176.862 176.870 0.017 0.000 1.207 154 L CA 1.017 55.859 54.840 0.003 0.000 0.855 154 L CB 0.431 42.492 42.059 0.004 0.000 1.114 154 L HN 0.687 nan 8.230 nan 0.000 0.485 155 Q N 3.642 123.481 119.800 0.065 0.000 2.333 155 Q HA 0.459 4.800 4.340 0.002 0.000 0.267 155 Q C -1.073 174.974 176.000 0.079 0.000 1.012 155 Q CA -0.371 55.471 55.803 0.064 0.000 0.824 155 Q CB 1.831 30.618 28.738 0.083 0.000 1.290 155 Q HN 0.698 nan 8.270 nan 0.000 0.449 156 S N 0.053 115.781 115.700 0.046 0.000 2.571 156 S HA 0.627 5.098 4.470 0.002 0.000 0.284 156 S C 0.438 175.055 174.600 0.029 0.000 1.128 156 S CA 0.450 58.678 58.200 0.046 0.000 0.970 156 S CB 1.014 64.235 63.200 0.036 0.000 1.039 156 S HN 0.916 nan 8.310 nan 0.000 0.485 157 G N 3.856 112.674 108.800 0.031 0.000 2.143 157 G HA2 -0.233 3.728 3.960 0.002 0.000 0.249 157 G HA3 -0.233 3.728 3.960 0.002 0.000 0.249 157 G C 0.087 174.989 174.900 0.004 0.000 0.981 157 G CA 0.484 45.594 45.100 0.018 0.000 0.665 157 G HN 1.193 nan 8.290 nan 0.000 0.528 158 N N -0.313 118.381 118.700 -0.009 0.000 2.241 158 N HA 0.333 5.074 4.740 0.002 0.000 0.238 158 N C 0.267 175.720 175.510 -0.094 0.000 1.244 158 N CA 0.660 53.685 53.050 -0.042 0.000 0.880 158 N CB 0.214 38.675 38.487 -0.044 0.000 1.179 158 N HN 0.907 nan 8.380 nan 0.000 0.513 159 S N -0.775 114.890 115.700 -0.058 0.000 2.599 159 S HA 0.676 5.148 4.470 0.002 0.000 0.287 159 S C -0.982 173.634 174.600 0.027 0.000 1.105 159 S CA -0.690 57.469 58.200 -0.069 0.000 0.899 159 S CB 2.406 65.579 63.200 -0.045 0.000 1.100 159 S HN 0.118 nan 8.310 nan 0.000 0.482 160 Q N 0.603 120.436 119.800 0.055 0.000 2.284 160 Q HA 0.386 4.728 4.340 0.002 0.000 0.269 160 Q C -1.329 174.737 176.000 0.111 0.000 1.026 160 Q CA -0.566 55.280 55.803 0.072 0.000 0.831 160 Q CB 2.546 31.307 28.738 0.038 0.000 1.322 160 Q HN 0.874 nan 8.270 nan 0.000 0.419 161 E N 0.540 120.806 120.200 0.110 0.000 2.299 161 E HA 0.769 5.120 4.350 0.002 0.000 0.260 161 E C -0.977 175.676 176.600 0.089 0.000 0.944 161 E CA -0.943 55.529 56.400 0.120 0.000 0.815 161 E CB 2.324 32.101 29.700 0.128 0.000 1.252 161 E HN 0.283 nan 8.360 nan 0.000 0.418 162 S N 0.408 116.165 115.700 0.095 0.000 2.543 162 S HA 0.382 4.853 4.470 0.002 0.000 0.271 162 S C -1.535 173.121 174.600 0.093 0.000 1.148 162 S CA -0.685 57.562 58.200 0.078 0.000 0.914 162 S CB 1.517 64.757 63.200 0.067 0.000 1.096 162 S HN 0.387 nan 8.310 nan 0.000 0.471 163 V N 4.477 124.439 119.914 0.079 0.000 2.417 163 V HA 0.514 4.636 4.120 0.002 0.000 0.291 163 V C 0.835 176.979 176.094 0.083 0.000 1.024 163 V CA -0.673 61.681 62.300 0.090 0.000 0.861 163 V CB 1.377 33.233 31.823 0.055 0.000 0.985 163 V HN 1.022 nan 8.190 nan 0.000 0.436 164 T N 1.846 116.455 114.554 0.092 0.000 2.748 164 T HA 0.308 4.660 4.350 0.002 0.000 0.304 164 T C 0.040 174.813 174.700 0.122 0.000 1.041 164 T CA -0.673 61.476 62.100 0.082 0.000 1.033 164 T CB 0.759 69.662 68.868 0.058 0.000 0.995 164 T HN 0.588 nan 8.240 nan 0.000 0.536 165 E N 0.600 120.858 120.200 0.096 0.000 2.349 165 E HA 0.081 4.433 4.350 0.002 0.000 0.262 165 E C 0.121 176.746 176.600 0.043 0.000 1.088 165 E CA -0.381 56.093 56.400 0.123 0.000 0.899 165 E CB 0.581 30.330 29.700 0.082 0.000 1.044 165 E HN 0.733 nan 8.360 nan 0.000 0.420 166 Q N 2.178 121.965 119.800 -0.023 0.000 2.257 166 Q HA -0.086 4.255 4.340 0.002 0.000 0.273 166 Q C -0.474 175.399 176.000 -0.212 0.000 1.153 166 Q CA -0.039 55.526 55.803 -0.396 0.000 0.922 166 Q CB 0.246 28.679 28.738 -0.509 0.000 1.242 166 Q HN 0.250 nan 8.270 nan 0.000 0.409 167 D N 2.024 122.306 120.400 -0.197 0.000 2.424 167 D HA -0.060 4.581 4.640 0.002 0.000 0.244 167 D C 0.706 176.939 176.300 -0.113 0.000 1.134 167 D CA 0.353 54.288 54.000 -0.109 0.000 0.881 167 D CB 1.354 42.103 40.800 -0.086 0.000 1.191 167 D HN 0.543 nan 8.370 nan 0.000 0.445 168 S N 3.020 118.695 115.700 -0.041 0.000 2.402 168 S HA -0.120 4.351 4.470 0.002 0.000 0.229 168 S C 1.587 176.171 174.600 -0.027 0.000 1.021 168 S CA 0.849 59.044 58.200 -0.008 0.000 0.974 168 S CB -0.048 63.194 63.200 0.071 0.000 0.800 168 S HN 0.380 nan 8.310 nan 0.000 0.484 169 K N 1.269 121.652 120.400 -0.029 0.000 1.968 169 K HA 0.020 4.341 4.320 0.002 0.000 0.215 169 K C 0.556 177.122 176.600 -0.056 0.000 1.040 169 K CA 1.029 57.299 56.287 -0.028 0.000 0.959 169 K CB -1.030 31.459 32.500 -0.018 0.000 0.740 169 K HN 0.343 nan 8.250 nan 0.000 0.443 170 D N 0.955 121.313 120.400 -0.070 0.000 2.443 170 D HA 0.100 4.741 4.640 0.002 0.000 0.221 170 D C -0.820 175.386 176.300 -0.157 0.000 1.097 170 D CA -0.041 53.903 54.000 -0.095 0.000 0.865 170 D CB 0.545 41.306 40.800 -0.064 0.000 1.034 170 D HN -0.106 nan 8.370 nan 0.000 0.511 171 S N 2.640 118.215 115.700 -0.208 0.000 3.613 171 S HA 0.090 4.561 4.470 0.002 0.000 0.220 171 S C 0.610 174.989 174.600 -0.368 0.000 1.261 171 S CA -0.130 57.883 58.200 -0.310 0.000 1.143 171 S CB -0.764 62.213 63.200 -0.371 0.000 1.315 171 S HN 0.651 nan 8.310 nan 0.000 0.450 172 T N -1.524 112.824 114.554 -0.343 0.000 2.905 172 T HA 0.694 5.045 4.350 0.002 0.000 0.283 172 T C -0.735 173.603 174.700 -0.604 0.000 1.031 172 T CA -0.796 61.076 62.100 -0.380 0.000 1.002 172 T CB 0.712 69.466 68.868 -0.191 0.000 1.200 172 T HN 0.138 nan 8.240 nan 0.000 0.560 173 Y N -0.223 119.814 120.300 -0.439 0.000 2.446 173 Y HA 0.661 5.212 4.550 0.002 0.000 0.338 173 Y C 0.524 175.940 175.900 -0.808 0.000 1.055 173 Y CA -0.833 56.921 58.100 -0.577 0.000 1.101 173 Y CB 2.200 40.276 38.460 -0.639 0.000 1.221 173 Y HN 0.695 nan 8.280 nan 0.000 0.460 174 S N 2.911 118.506 115.700 -0.176 0.000 2.532 174 S HA 0.712 5.183 4.470 0.002 0.000 0.301 174 S C -1.378 173.350 174.600 0.213 0.000 1.083 174 S CA -0.806 57.423 58.200 0.049 0.000 1.025 174 S CB 1.636 64.889 63.200 0.089 0.000 1.056 174 S HN 0.599 nan 8.310 nan 0.000 0.494 175 L N 1.688 123.136 121.223 0.376 0.000 2.381 175 L HA 0.795 5.137 4.340 0.002 0.000 0.268 175 L C -0.835 176.160 176.870 0.208 0.000 0.997 175 L CA -0.200 54.810 54.840 0.285 0.000 0.818 175 L CB 2.111 44.362 42.059 0.320 0.000 1.310 175 L HN 0.661 nan 8.230 nan 0.000 0.416 176 S N 2.521 118.324 115.700 0.171 0.000 2.756 176 S HA 0.494 4.965 4.470 0.002 0.000 0.303 176 S C -0.999 173.712 174.600 0.186 0.000 1.135 176 S CA -0.381 57.923 58.200 0.173 0.000 1.066 176 S CB 1.323 64.604 63.200 0.135 0.000 1.008 176 S HN 0.666 nan 8.310 nan 0.000 0.482 177 S N 3.225 119.076 115.700 0.251 0.000 2.489 177 S HA 0.729 5.200 4.470 0.002 0.000 0.291 177 S C -0.689 174.169 174.600 0.429 0.000 1.151 177 S CA -0.263 58.148 58.200 0.352 0.000 1.082 177 S CB 1.007 64.477 63.200 0.449 0.000 1.019 177 S HN 0.741 nan 8.310 nan 0.000 0.492 178 T N 4.934 119.644 114.554 0.259 0.000 2.847 178 T HA 0.366 4.717 4.350 0.002 0.000 0.291 178 T C -1.043 173.550 174.700 -0.178 0.000 0.998 178 T CA -0.415 61.731 62.100 0.077 0.000 0.967 178 T CB 0.948 69.838 68.868 0.037 0.000 0.954 178 T HN 0.488 nan 8.240 nan 0.000 0.441 179 L N 4.177 125.066 121.223 -0.557 0.000 2.265 179 L HA 0.616 4.958 4.340 0.002 0.000 0.288 179 L C -0.205 176.445 176.870 -0.366 0.000 1.058 179 L CA 0.359 54.756 54.840 -0.739 0.000 0.809 179 L CB 0.823 41.983 42.059 -1.498 0.000 1.179 179 L HN 0.544 nan 8.230 nan 0.000 0.429 180 T N 6.595 121.015 114.554 -0.224 0.000 2.797 180 T HA 0.728 5.079 4.350 0.002 0.000 0.279 180 T C -0.403 174.254 174.700 -0.072 0.000 0.991 180 T CA -0.340 61.682 62.100 -0.130 0.000 0.979 180 T CB 0.977 69.791 68.868 -0.090 0.000 0.943 180 T HN 0.496 nan 8.240 nan 0.000 0.444 181 L N 1.478 122.677 121.223 -0.041 0.000 2.403 181 L HA 0.636 4.977 4.340 0.002 0.000 0.253 181 L C 0.393 177.277 176.870 0.023 0.000 1.045 181 L CA -1.308 53.552 54.840 0.033 0.000 0.845 181 L CB 2.167 44.313 42.059 0.145 0.000 1.447 181 L HN 0.682 nan 8.230 nan 0.000 0.411 182 S N -0.727 115.006 115.700 0.055 0.000 2.603 182 S HA 0.168 4.639 4.470 0.002 0.000 0.268 182 S C 0.776 175.421 174.600 0.076 0.000 1.317 182 S CA -0.421 57.804 58.200 0.043 0.000 1.012 182 S CB 1.447 64.672 63.200 0.043 0.000 0.926 182 S HN 0.766 nan 8.310 nan 0.000 0.539 183 K N 1.237 121.666 120.400 0.049 0.000 2.063 183 K HA -0.171 4.150 4.320 0.002 0.000 0.208 183 K C 2.169 178.849 176.600 0.132 0.000 1.048 183 K CA 1.489 57.826 56.287 0.084 0.000 0.928 183 K CB -0.894 31.632 32.500 0.044 0.000 0.713 183 K HN 0.787 nan 8.250 nan 0.000 0.442 184 A N 1.166 124.035 122.820 0.082 0.000 1.877 184 A HA -0.210 4.111 4.320 0.002 0.000 0.216 184 A C 1.875 179.495 177.584 0.060 0.000 1.186 184 A CA 2.110 54.183 52.037 0.059 0.000 0.620 184 A CB -0.779 18.242 19.000 0.035 0.000 0.822 184 A HN 0.545 nan 8.150 nan 0.000 0.443 185 D N -2.343 118.111 120.400 0.091 0.000 2.264 185 D HA -0.145 4.496 4.640 0.002 0.000 0.208 185 D C 1.562 177.965 176.300 0.171 0.000 0.966 185 D CA 1.016 55.078 54.000 0.103 0.000 0.864 185 D CB -0.220 40.665 40.800 0.142 0.000 0.933 185 D HN 0.539 nan 8.370 nan 0.000 0.499 186 Y N 1.174 121.533 120.300 0.099 0.000 2.337 186 Y HA 0.122 4.674 4.550 0.002 0.000 0.293 186 Y C 0.995 176.968 175.900 0.121 0.000 1.123 186 Y CA 1.000 59.205 58.100 0.175 0.000 1.201 186 Y CB 0.139 38.640 38.460 0.070 0.000 1.011 186 Y HN -0.065 nan 8.280 nan 0.000 0.545 187 E N 0.706 120.933 120.200 0.044 0.000 2.301 187 E HA 0.011 4.362 4.350 0.002 0.000 0.195 187 E C 0.384 176.901 176.600 -0.139 0.000 1.171 187 E CA 0.130 56.498 56.400 -0.053 0.000 1.142 187 E CB -0.055 29.662 29.700 0.028 0.000 1.218 187 E HN 0.498 nan 8.360 nan 0.000 0.448 188 K N -0.143 120.080 120.400 -0.295 0.000 2.553 188 K HA 0.149 4.470 4.320 0.002 0.000 0.205 188 K C -0.074 176.161 176.600 -0.608 0.000 1.168 188 K CA -0.110 55.912 56.287 -0.442 0.000 1.043 188 K CB 0.902 33.092 32.500 -0.517 0.000 0.967 188 K HN 0.072 nan 8.250 nan 0.000 0.585 189 H N -0.501 118.540 119.070 -0.048 0.000 2.906 189 H HA 0.412 4.969 4.556 0.002 0.000 0.337 189 H C 0.193 175.489 175.328 -0.054 0.000 1.257 189 H CA -0.654 55.328 56.048 -0.109 0.000 1.192 189 H CB 1.873 31.479 29.762 -0.261 0.000 1.912 189 H HN -0.201 nan 8.280 nan 0.000 0.573 190 K N -0.163 120.253 120.400 0.026 0.000 2.703 190 K HA 0.209 4.530 4.320 0.002 0.000 0.196 190 K C -0.194 176.428 176.600 0.037 0.000 1.457 190 K CA 0.162 56.490 56.287 0.068 0.000 1.115 190 K CB 0.958 33.474 32.500 0.027 0.000 1.661 190 K HN 0.071 nan 8.250 nan 0.000 0.552 191 V N 3.305 123.125 119.914 -0.156 0.000 2.353 191 V HA 0.232 4.353 4.120 0.002 0.000 0.264 191 V C -1.141 174.706 176.094 -0.412 0.000 1.049 191 V CA -0.319 61.861 62.300 -0.199 0.000 0.896 191 V CB -0.272 31.461 31.823 -0.149 0.000 1.025 191 V HN 0.141 nan 8.190 nan 0.000 0.475 192 Y N 3.425 123.457 120.300 -0.446 0.000 2.356 192 Y HA 0.714 5.265 4.550 0.002 0.000 0.334 192 Y C 0.472 176.176 175.900 -0.327 0.000 0.958 192 Y CA -0.315 57.543 58.100 -0.404 0.000 1.196 192 Y CB 1.668 39.771 38.460 -0.594 0.000 1.137 192 Y HN 0.705 nan 8.280 nan 0.000 0.485 193 A N 1.921 124.745 122.820 0.006 0.000 2.386 193 A HA 0.779 5.100 4.320 0.002 0.000 0.308 193 A C -1.414 176.109 177.584 -0.102 0.000 1.128 193 A CA -0.717 51.297 52.037 -0.039 0.000 0.789 193 A CB 1.405 20.359 19.000 -0.077 0.000 1.325 193 A HN 0.785 nan 8.150 nan 0.000 0.437 194 c N 0.888 119.344 118.600 -0.241 0.000 2.442 194 c HA 0.644 5.216 4.570 0.002 0.000 0.335 194 c C -0.452 173.442 174.090 -0.326 0.000 1.134 194 c CA -0.361 55.664 56.329 -0.506 0.000 1.344 194 c CB -0.070 42.046 42.510 -0.656 0.000 1.956 194 c HN 0.918 nan 8.230 nan 0.000 0.438 195 E N 4.973 124.994 120.200 -0.299 0.000 2.028 195 E HA 0.463 4.815 4.350 0.002 0.000 0.266 195 E C -0.576 175.903 176.600 -0.201 0.000 0.962 195 E CA -0.223 56.058 56.400 -0.199 0.000 0.784 195 E CB 0.895 30.512 29.700 -0.138 0.000 1.114 195 E HN 0.661 nan 8.360 nan 0.000 0.414 196 V N 3.558 123.354 119.914 -0.197 0.000 2.775 196 V HA 0.227 4.348 4.120 0.002 0.000 0.299 196 V C 0.199 176.213 176.094 -0.134 0.000 1.062 196 V CA 0.063 62.248 62.300 -0.191 0.000 1.063 196 V CB 1.703 33.397 31.823 -0.215 0.000 0.994 196 V HN 0.697 nan 8.190 nan 0.000 0.483 197 T N 3.718 118.201 114.554 -0.119 0.000 2.937 197 T HA 0.566 4.917 4.350 0.002 0.000 0.297 197 T C -1.095 173.599 174.700 -0.011 0.000 0.991 197 T CA -0.439 61.622 62.100 -0.065 0.000 0.990 197 T CB 0.917 69.749 68.868 -0.060 0.000 0.991 197 T HN 0.901 nan 8.240 nan 0.000 0.440 198 H N 0.767 119.765 119.070 -0.121 0.000 3.037 198 H HA 0.345 4.902 4.556 0.002 0.000 0.355 198 H C 0.794 176.093 175.328 -0.048 0.000 1.263 198 H CA -0.568 55.416 56.048 -0.106 0.000 1.129 198 H CB 1.509 31.171 29.762 -0.167 0.000 1.861 198 H HN 0.446 nan 8.280 nan 0.000 0.546 199 Q N 1.983 121.300 119.800 -0.805 0.000 2.096 199 Q HA -0.047 4.294 4.340 0.002 0.000 0.204 199 Q C 1.487 177.254 176.000 -0.388 0.000 0.982 199 Q CA 1.412 56.907 55.803 -0.514 0.000 0.850 199 Q CB -0.112 28.367 28.738 -0.431 0.000 0.901 199 Q HN 0.809 nan 8.270 nan 0.000 0.422 200 G N 0.558 109.053 108.800 -0.508 0.000 3.028 200 G HA2 0.125 4.086 3.960 0.002 0.000 0.205 200 G HA3 0.125 4.086 3.960 0.002 0.000 0.205 200 G C 0.047 174.957 174.900 0.016 0.000 1.182 200 G CA 0.205 45.280 45.100 -0.040 0.000 0.860 200 G HN 0.030 nan 8.290 nan 0.000 0.507 201 L N -0.942 120.255 121.223 -0.043 0.000 2.388 201 L HA 0.332 4.673 4.340 0.002 0.000 0.264 201 L C 0.667 177.514 176.870 -0.038 0.000 0.998 201 L CA -0.750 54.078 54.840 -0.020 0.000 0.817 201 L CB 2.311 44.363 42.059 -0.011 0.000 1.338 201 L HN -0.093 nan 8.230 nan 0.000 0.414 202 S N 0.078 115.761 115.700 -0.027 0.000 2.575 202 S HA 0.125 4.596 4.470 0.002 0.000 0.215 202 S C 0.210 174.792 174.600 -0.029 0.000 0.966 202 S CA 0.085 58.268 58.200 -0.028 0.000 0.911 202 S CB 0.031 63.219 63.200 -0.020 0.000 0.780 202 S HN 0.758 nan 8.310 nan 0.000 0.514 203 S N 0.208 115.889 115.700 -0.031 0.000 2.586 203 S HA 0.455 4.927 4.470 0.002 0.000 0.277 203 S C -3.590 170.986 174.600 -0.040 0.000 1.131 203 S CA -1.491 56.689 58.200 -0.034 0.000 0.848 203 S CB 0.503 63.685 63.200 -0.030 0.000 1.091 203 S HN -0.163 nan 8.310 nan 0.000 0.453 204 P HA 0.252 nan 4.420 nan 0.000 0.262 204 P C -0.800 176.461 177.300 -0.065 0.000 1.182 204 P CA -0.214 62.850 63.100 -0.060 0.000 0.761 204 P CB 0.336 31.999 31.700 -0.061 0.000 0.795 205 V N 4.234 124.100 119.914 -0.080 0.000 2.481 205 V HA 0.295 4.416 4.120 0.002 0.000 0.286 205 V C 0.492 176.524 176.094 -0.103 0.000 1.042 205 V CA 0.101 62.351 62.300 -0.085 0.000 0.928 205 V CB 1.511 33.278 31.823 -0.093 0.000 0.986 205 V HN 0.494 nan 8.190 nan 0.000 0.462 206 T N 4.459 118.961 114.554 -0.087 0.000 3.064 206 T HA 0.241 4.592 4.350 0.002 0.000 0.367 206 T C -0.088 174.570 174.700 -0.071 0.000 1.202 206 T CA -0.546 61.498 62.100 -0.093 0.000 1.133 206 T CB 0.389 69.210 68.868 -0.078 0.000 1.074 206 T HN 0.526 nan 8.240 nan 0.000 0.519 207 K N 2.887 123.239 120.400 -0.081 0.000 2.111 207 K HA 0.346 4.667 4.320 0.002 0.000 0.249 207 K C 0.386 176.994 176.600 0.014 0.000 1.157 207 K CA -0.186 56.081 56.287 -0.034 0.000 1.048 207 K CB -0.224 32.247 32.500 -0.049 0.000 1.498 207 K HN 0.488 nan 8.250 nan 0.000 0.344 208 S N 3.405 119.121 115.700 0.027 0.000 2.713 208 S HA 0.759 5.230 4.470 0.002 0.000 0.283 208 S C -0.602 174.097 174.600 0.165 0.000 1.161 208 S CA -0.801 57.425 58.200 0.044 0.000 0.999 208 S CB 0.315 63.502 63.200 -0.021 0.000 1.039 208 S HN 0.420 nan 8.310 nan 0.000 0.548 209 F N 0.605 120.624 119.950 0.116 0.000 2.643 209 F HA 0.687 5.215 4.527 0.002 0.000 0.314 209 F C -1.004 174.885 175.800 0.149 0.000 1.096 209 F CA -1.143 56.925 58.000 0.113 0.000 0.953 209 F CB 1.284 40.351 39.000 0.110 0.000 1.345 209 F HN 0.574 nan 8.300 nan 0.000 0.468 210 N N 0.657 119.601 118.700 0.406 0.000 2.407 210 N HA 0.323 5.064 4.740 0.002 0.000 0.277 210 N C -0.138 175.622 175.510 0.416 0.000 0.995 210 N CA -0.964 52.250 53.050 0.272 0.000 0.903 210 N CB 1.368 39.943 38.487 0.147 0.000 1.218 210 N HN 0.779 nan 8.380 nan 0.000 0.487 211 R N 2.202 122.950 120.500 0.413 0.000 2.526 211 R HA 0.151 4.492 4.340 0.002 0.000 0.223 211 R C 0.797 177.214 176.300 0.195 0.000 1.250 211 R CA 0.419 56.749 56.100 0.384 0.000 1.227 211 R CB -0.200 30.287 30.300 0.311 0.000 1.109 211 R HN 0.535 nan 8.270 nan 0.000 0.499 212 G N 0.631 109.528 108.800 0.162 0.000 2.556 212 G HA2 -0.156 3.806 3.960 0.002 0.000 0.209 212 G HA3 -0.156 3.806 3.960 0.002 0.000 0.209 212 G C 1.160 176.114 174.900 0.089 0.000 1.159 212 G CA 0.014 45.175 45.100 0.101 0.000 0.828 212 G HN 0.425 nan 8.290 nan 0.000 0.553 213 E N -1.303 118.957 120.200 0.100 0.000 2.364 213 E HA 0.139 4.490 4.350 0.002 0.000 0.196 213 E C 0.183 176.819 176.600 0.061 0.000 0.990 213 E CA -0.011 56.433 56.400 0.072 0.000 0.886 213 E CB 0.381 30.121 29.700 0.068 0.000 0.866 213 E HN 0.366 nan 8.360 nan 0.000 0.493 214 C N 0.000 119.355 119.300 0.092 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.014 59.018 -0.006 0.000 1.963 214 C CB 0.000 27.727 27.740 -0.022 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568