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 2ckf_1_D DATA FIRST_RESID 5 DATA SEQUENCE QVPVTPDVHY AVEAHYRAEV RLLQTGQYRE WLHGMVAEDI HYWMPIYEQR DATA SEQUENCE FVRDRRPDPT PDDAAIYNDD FEELKQRVER LYSGQVWMED PPSKIRYFVS DATA SEQUENCE NVEAFEAENG ELDVLSNILV YRNRRQTEVT VHTLGREDKL RQDGNGFKVF DATA SEQUENCE RRKLILDARV TQDKNLYFFC 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.120 176.000 0.200 0.000 1.003 5 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 5 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 6 V N 3.795 123.841 119.914 0.219 0.000 2.406 6 V HA 0.396 4.516 4.120 0.001 0.000 0.272 6 V C -2.215 174.026 176.094 0.244 0.000 1.043 6 V CA -1.440 60.980 62.300 0.199 0.000 0.915 6 V CB 0.941 32.833 31.823 0.116 0.000 0.988 6 V HN 0.646 nan 8.190 nan 0.000 0.466 7 P HA 0.082 nan 4.420 nan 0.000 0.268 7 P C -0.011 177.252 177.300 -0.062 0.000 1.205 7 P CA 0.067 63.092 63.100 -0.125 0.000 0.771 7 P CB 0.461 32.075 31.700 -0.144 0.000 0.858 8 V N 0.869 120.722 119.914 -0.101 0.000 3.484 8 V HA 0.179 4.299 4.120 0.001 0.000 0.304 8 V C 0.565 176.655 176.094 -0.006 0.000 1.116 8 V CA -0.082 62.206 62.300 -0.020 0.000 1.187 8 V CB -0.681 31.137 31.823 -0.009 0.000 1.062 8 V HN 0.710 nan 8.190 nan 0.000 0.489 9 T N -0.392 114.179 114.554 0.028 0.000 2.860 9 T HA 0.344 4.695 4.350 0.001 0.000 0.299 9 T C -1.521 173.215 174.700 0.059 0.000 1.045 9 T CA -0.813 61.306 62.100 0.033 0.000 1.071 9 T CB 0.721 69.612 68.868 0.039 0.000 0.985 9 T HN 0.659 nan 8.240 nan 0.000 0.537 10 P HA -0.103 nan 4.420 nan 0.000 0.216 10 P C 1.069 178.457 177.300 0.147 0.000 1.150 10 P CA 1.046 64.197 63.100 0.085 0.000 0.843 10 P CB 0.013 31.738 31.700 0.042 0.000 0.787 11 D N -1.208 119.255 120.400 0.105 0.000 2.144 11 D HA -0.090 4.550 4.640 0.001 0.000 0.200 11 D C 1.980 178.387 176.300 0.178 0.000 0.978 11 D CA 0.945 55.016 54.000 0.119 0.000 0.833 11 D CB -0.613 40.224 40.800 0.062 0.000 0.961 11 D HN 0.012 nan 8.370 nan 0.000 0.470 12 V N 0.832 120.835 119.914 0.148 0.000 2.379 12 V HA -0.194 3.926 4.120 0.001 0.000 0.245 12 V C 2.390 178.545 176.094 0.102 0.000 1.044 12 V CA 1.288 63.678 62.300 0.150 0.000 1.036 12 V CB -0.538 31.353 31.823 0.113 0.000 0.664 12 V HN 0.361 nan 8.190 nan 0.000 0.453 13 H N -0.624 118.462 119.070 0.026 0.000 2.289 13 H HA -0.292 4.264 4.556 0.001 0.000 0.296 13 H C 2.337 177.678 175.328 0.022 0.000 1.091 13 H CA 2.754 58.791 56.048 -0.019 0.000 1.274 13 H CB -0.307 29.442 29.762 -0.021 0.000 1.364 13 H HN 0.509 nan 8.280 nan 0.000 0.490 14 Y N 0.987 121.307 120.300 0.032 0.000 2.102 14 Y HA -0.319 4.231 4.550 0.001 0.000 0.280 14 Y C 2.788 178.673 175.900 -0.025 0.000 1.178 14 Y CA 2.431 60.536 58.100 0.008 0.000 1.146 14 Y CB -0.703 37.794 38.460 0.061 0.000 0.968 14 Y HN 0.307 nan 8.280 nan 0.000 0.504 15 A N -0.796 122.123 122.820 0.166 0.000 1.902 15 A HA -0.165 4.155 4.320 0.001 0.000 0.217 15 A C 2.321 179.943 177.584 0.063 0.000 1.181 15 A CA 2.039 54.198 52.037 0.204 0.000 0.623 15 A CB -1.303 17.924 19.000 0.379 0.000 0.818 15 A HN 0.367 nan 8.150 nan 0.000 0.443 16 V N 0.069 119.846 119.914 -0.227 0.000 2.307 16 V HA -0.249 3.872 4.120 0.001 0.000 0.245 16 V C 2.420 178.219 176.094 -0.492 0.000 1.045 16 V CA 2.174 64.114 62.300 -0.601 0.000 1.024 16 V CB -0.850 30.536 31.823 -0.727 0.000 0.651 16 V HN 0.612 nan 8.190 nan 0.000 0.449 17 E N 0.319 120.245 120.200 -0.456 0.000 2.085 17 E HA -0.228 4.122 4.350 0.001 0.000 0.194 17 E C 2.345 178.812 176.600 -0.222 0.000 0.994 17 E CA 1.373 57.591 56.400 -0.302 0.000 0.801 17 E CB -0.323 29.174 29.700 -0.338 0.000 0.743 17 E HN 0.594 nan 8.360 nan 0.000 0.453 18 A N 1.073 123.697 122.820 -0.326 0.000 1.908 18 A HA -0.255 4.065 4.320 0.001 0.000 0.218 18 A C 1.939 179.496 177.584 -0.045 0.000 1.181 18 A CA 2.069 53.972 52.037 -0.223 0.000 0.627 18 A CB -0.799 18.041 19.000 -0.266 0.000 0.818 18 A HN 0.353 nan 8.150 nan 0.000 0.445 19 H N -1.934 117.088 119.070 -0.079 0.000 2.321 19 H HA -0.171 4.386 4.556 0.001 0.000 0.300 19 H C 1.817 177.179 175.328 0.057 0.000 1.087 19 H CA 2.197 58.251 56.048 0.011 0.000 1.319 19 H CB -0.478 29.310 29.762 0.043 0.000 1.379 19 H HN 0.614 nan 8.280 nan 0.000 0.501 20 Y N 0.396 120.637 120.300 -0.098 0.000 2.207 20 Y HA -0.213 4.338 4.550 0.001 0.000 0.287 20 Y C 2.780 178.577 175.900 -0.172 0.000 1.156 20 Y CA 0.793 58.800 58.100 -0.155 0.000 1.182 20 Y CB 0.009 38.418 38.460 -0.086 0.000 0.979 20 Y HN 0.211 nan 8.280 nan 0.000 0.521 21 R N -0.098 120.412 120.500 0.016 0.000 2.081 21 R HA -0.163 4.178 4.340 0.001 0.000 0.235 21 R C 2.551 178.813 176.300 -0.063 0.000 1.131 21 R CA 1.073 57.149 56.100 -0.040 0.000 0.960 21 R CB -0.513 29.758 30.300 -0.049 0.000 0.856 21 R HN 0.267 nan 8.270 nan 0.000 0.436 22 A N 1.173 123.954 122.820 -0.065 0.000 1.933 22 A HA -0.222 4.098 4.320 0.001 0.000 0.218 22 A C 2.053 179.597 177.584 -0.067 0.000 1.175 22 A CA 1.498 53.502 52.037 -0.055 0.000 0.628 22 A CB -0.413 18.568 19.000 -0.031 0.000 0.814 22 A HN 0.424 nan 8.150 nan 0.000 0.444 23 E N -0.195 119.938 120.200 -0.112 0.000 2.058 23 E HA -0.159 4.191 4.350 0.001 0.000 0.194 23 E C 1.846 178.352 176.600 -0.157 0.000 0.997 23 E CA 1.626 57.995 56.400 -0.052 0.000 0.801 23 E CB -0.180 29.503 29.700 -0.028 0.000 0.746 23 E HN 0.285 nan 8.360 nan 0.000 0.450 24 V N 1.129 120.916 119.914 -0.211 0.000 2.343 24 V HA -0.275 3.845 4.120 0.001 0.000 0.247 24 V C 2.616 178.601 176.094 -0.182 0.000 1.051 24 V CA 2.235 64.347 62.300 -0.314 0.000 1.036 24 V CB -0.633 31.052 31.823 -0.230 0.000 0.654 24 V HN 0.318 nan 8.190 nan 0.000 0.451 25 R N -0.127 120.307 120.500 -0.110 0.000 2.081 25 R HA -0.145 4.195 4.340 0.001 0.000 0.235 25 R C 2.268 178.527 176.300 -0.067 0.000 1.131 25 R CA 1.712 57.770 56.100 -0.071 0.000 0.960 25 R CB -0.325 29.947 30.300 -0.048 0.000 0.856 25 R HN 0.453 nan 8.270 nan 0.000 0.436 26 L N 0.529 121.716 121.223 -0.061 0.000 2.017 26 L HA -0.199 4.141 4.340 0.001 0.000 0.208 26 L C 2.474 179.269 176.870 -0.125 0.000 1.073 26 L CA 1.274 56.085 54.840 -0.048 0.000 0.745 26 L CB -0.443 41.648 42.059 0.052 0.000 0.894 26 L HN 0.296 nan 8.230 nan 0.000 0.432 27 L N -0.835 120.291 121.223 -0.163 0.000 2.141 27 L HA -0.204 4.136 4.340 0.001 0.000 0.209 27 L C 2.533 179.422 176.870 0.030 0.000 1.094 27 L CA 1.100 55.867 54.840 -0.121 0.000 0.763 27 L CB -0.398 41.476 42.059 -0.309 0.000 0.908 27 L HN 0.355 nan 8.230 nan 0.000 0.437 28 Q N -0.750 119.063 119.800 0.022 0.000 2.378 28 Q HA -0.100 4.240 4.340 0.001 0.000 0.205 28 Q C 1.593 177.580 176.000 -0.022 0.000 0.954 28 Q CA 1.602 57.440 55.803 0.057 0.000 0.901 28 Q CB 0.131 28.891 28.738 0.036 0.000 0.981 28 Q HN 0.569 nan 8.270 nan 0.000 0.483 29 T N -4.689 109.813 114.554 -0.087 0.000 3.129 29 T HA 0.365 4.715 4.350 0.001 0.000 0.267 29 T C 1.118 175.697 174.700 -0.203 0.000 1.018 29 T CA 0.230 62.268 62.100 -0.103 0.000 0.903 29 T CB 0.857 69.683 68.868 -0.070 0.000 1.067 29 T HN 0.304 nan 8.240 nan 0.000 0.549 30 G N 2.015 110.561 108.800 -0.424 0.000 2.143 30 G HA2 -0.268 3.693 3.960 0.001 0.000 0.248 30 G HA3 -0.268 3.693 3.960 0.001 0.000 0.248 30 G C 0.109 174.557 174.900 -0.754 0.000 0.991 30 G CA 0.063 44.663 45.100 -0.833 0.000 0.689 30 G HN 0.631 nan 8.290 nan 0.000 0.522 31 Q N -0.181 119.340 119.800 -0.466 0.000 3.247 31 Q HA 0.403 4.743 4.340 0.001 0.000 0.326 31 Q C 0.968 176.975 176.000 0.012 0.000 1.402 31 Q CA -0.449 55.285 55.803 -0.115 0.000 0.994 31 Q CB -0.148 28.576 28.738 -0.023 0.000 1.647 31 Q HN 0.750 nan 8.270 nan 0.000 0.523 32 Y N -0.310 120.175 120.300 0.309 0.000 2.263 32 Y HA -0.144 4.407 4.550 0.001 0.000 0.292 32 Y C 2.190 178.268 175.900 0.298 0.000 1.130 32 Y CA 0.616 58.906 58.100 0.316 0.000 1.179 32 Y CB 0.172 38.839 38.460 0.344 0.000 0.998 32 Y HN 0.263 nan 8.280 nan 0.000 0.532 33 R N 0.326 121.076 120.500 0.417 0.000 2.075 33 R HA -0.149 4.192 4.340 0.001 0.000 0.232 33 R C 1.946 178.370 176.300 0.207 0.000 1.126 33 R CA 1.617 57.843 56.100 0.209 0.000 0.963 33 R CB -0.205 30.137 30.300 0.070 0.000 0.858 33 R HN 0.285 nan 8.270 nan 0.000 0.435 34 E N -0.248 120.072 120.200 0.201 0.000 2.058 34 E HA -0.234 4.116 4.350 0.001 0.000 0.194 34 E C 1.362 178.058 176.600 0.160 0.000 0.997 34 E CA 1.296 57.794 56.400 0.164 0.000 0.801 34 E CB -0.336 29.444 29.700 0.132 0.000 0.746 34 E HN 0.402 nan 8.360 nan 0.000 0.450 35 W N 0.882 122.189 121.300 0.012 0.000 2.333 35 W HA -0.188 4.472 4.660 0.000 0.000 0.316 35 W C 1.988 178.474 176.519 -0.054 0.000 1.215 35 W CA 1.542 58.873 57.345 -0.023 0.000 1.278 35 W CB -0.615 28.818 29.460 -0.046 0.000 1.154 35 W HN 0.186 nan 8.180 nan 0.000 0.486 36 L N 0.133 121.137 121.223 -0.366 0.000 2.027 36 L HA -0.193 4.147 4.340 0.001 0.000 0.206 36 L C 2.591 179.171 176.870 -0.483 0.000 1.074 36 L CA 2.241 56.579 54.840 -0.837 0.000 0.745 36 L CB -1.226 40.373 42.059 -0.766 0.000 0.898 36 L HN 0.074 nan 8.230 nan 0.000 0.433 37 H N -1.104 117.934 119.070 -0.054 0.000 2.470 37 H HA 0.137 4.694 4.556 0.001 0.000 0.289 37 H C 2.011 177.345 175.328 0.010 0.000 1.033 37 H CA 1.087 57.172 56.048 0.061 0.000 1.331 37 H CB -0.233 29.566 29.762 0.062 0.000 1.414 37 H HN 0.514 nan 8.280 nan 0.000 0.545 38 G N -0.501 108.340 108.800 0.068 0.000 2.539 38 G HA2 -0.026 3.935 3.960 0.001 0.000 0.215 38 G HA3 -0.026 3.935 3.960 0.001 0.000 0.215 38 G C 1.492 176.416 174.900 0.040 0.000 1.141 38 G CA 0.020 45.153 45.100 0.056 0.000 0.806 38 G HN 0.243 nan 8.290 nan 0.000 0.533 39 M N 0.104 119.666 119.600 -0.062 0.000 2.279 39 M HA 0.274 4.755 4.480 0.001 0.000 0.306 39 M C -0.650 175.608 176.300 -0.071 0.000 0.965 39 M CA 0.260 55.564 55.300 0.007 0.000 1.038 39 M CB 2.274 34.881 32.600 0.011 0.000 1.636 39 M HN -0.161 nan 8.290 nan 0.000 0.574 40 V N 1.276 121.069 119.914 -0.202 0.000 2.448 40 V HA 0.607 4.728 4.120 0.001 0.000 0.295 40 V C 0.154 176.319 176.094 0.118 0.000 1.025 40 V CA -1.112 61.115 62.300 -0.122 0.000 0.859 40 V CB 1.388 32.932 31.823 -0.465 0.000 0.988 40 V HN 0.281 nan 8.190 nan 0.000 0.431 41 A N 3.184 126.101 122.820 0.162 0.000 2.407 41 A HA 0.342 4.662 4.320 0.001 0.000 0.248 41 A C 1.035 178.694 177.584 0.126 0.000 1.082 41 A CA -0.161 51.956 52.037 0.133 0.000 0.785 41 A CB 0.131 19.240 19.000 0.181 0.000 1.020 41 A HN 0.948 nan 8.150 nan 0.000 0.489 42 E N 0.549 120.676 120.200 -0.121 0.000 2.265 42 E HA -0.171 4.180 4.350 0.001 0.000 0.196 42 E C 0.338 176.932 176.600 -0.011 0.000 0.996 42 E CA 1.176 57.385 56.400 -0.318 0.000 0.832 42 E CB 0.026 29.472 29.700 -0.423 0.000 0.756 42 E HN 0.841 nan 8.360 nan 0.000 0.491 43 D N 0.748 121.182 120.400 0.058 0.000 2.319 43 D HA -0.045 4.595 4.640 0.001 0.000 0.230 43 D C 0.673 177.111 176.300 0.229 0.000 1.094 43 D CA -0.314 53.754 54.000 0.113 0.000 0.856 43 D CB -0.402 40.433 40.800 0.058 0.000 0.915 43 D HN 0.047 nan 8.370 nan 0.000 0.517 44 I N 1.848 122.588 120.570 0.284 0.000 2.919 44 I HA -0.082 4.088 4.170 0.001 0.000 0.303 44 I C -0.128 176.191 176.117 0.336 0.000 1.221 44 I CA 0.381 61.870 61.300 0.316 0.000 1.444 44 I CB 0.132 38.308 38.000 0.293 0.000 1.331 44 I HN 0.133 nan 8.210 nan 0.000 0.572 45 H N 7.502 126.699 119.070 0.212 0.000 2.589 45 H HA 0.246 4.802 4.556 0.001 0.000 0.335 45 H C -1.886 173.606 175.328 0.273 0.000 1.019 45 H CA -0.909 55.255 56.048 0.194 0.000 1.213 45 H CB 0.845 30.674 29.762 0.113 0.000 1.472 45 H HN 0.676 nan 8.280 nan 0.000 0.508 46 Y N 6.732 126.975 120.300 -0.095 0.000 2.334 46 Y HA 0.264 4.814 4.550 0.001 0.000 0.336 46 Y C -1.720 174.130 175.900 -0.083 0.000 0.960 46 Y CA -0.816 57.249 58.100 -0.059 0.000 1.164 46 Y CB 0.700 39.196 38.460 0.060 0.000 1.155 46 Y HN 0.645 nan 8.280 nan 0.000 0.478 47 W N 9.363 130.386 121.300 -0.462 0.000 2.900 47 W HA 0.497 5.157 4.660 0.000 0.000 0.336 47 W C -2.034 174.357 176.519 -0.213 0.000 1.064 47 W CA -1.967 55.187 57.345 -0.320 0.000 1.237 47 W CB 1.755 30.927 29.460 -0.480 0.000 1.391 47 W HN 0.515 nan 8.180 nan 0.000 0.468 48 M N 10.492 130.068 119.600 -0.040 0.000 1.960 48 M HA 0.319 4.799 4.480 0.001 0.000 0.271 48 M C -2.571 173.623 176.300 -0.178 0.000 0.862 48 M CA -1.739 53.454 55.300 -0.179 0.000 0.854 48 M CB 1.167 33.767 32.600 0.001 0.000 1.575 48 M HN 0.034 nan 8.290 nan 0.000 0.375 49 P HA 0.134 nan 4.420 nan 0.000 0.269 49 P C -0.717 176.428 177.300 -0.257 0.000 1.215 49 P CA 0.224 63.089 63.100 -0.392 0.000 0.780 49 P CB 0.698 31.908 31.700 -0.817 0.000 0.898 50 I N 2.515 122.966 120.570 -0.198 0.000 2.325 50 I HA 0.165 4.335 4.170 0.001 0.000 0.291 50 I C 0.011 175.975 176.117 -0.255 0.000 1.019 50 I CA -0.372 60.854 61.300 -0.124 0.000 1.302 50 I CB 0.015 37.986 38.000 -0.048 0.000 1.401 50 I HN 0.255 nan 8.210 nan 0.000 0.485 51 Y N 5.457 125.731 120.300 -0.043 0.000 2.331 51 Y HA 0.268 4.818 4.550 0.001 0.000 0.338 51 Y C 0.527 176.405 175.900 -0.036 0.000 0.976 51 Y CA -0.758 57.316 58.100 -0.042 0.000 1.137 51 Y CB 1.073 39.498 38.460 -0.059 0.000 1.172 51 Y HN 0.546 nan 8.280 nan 0.000 0.478 52 E N 2.074 122.326 120.200 0.087 0.000 2.280 52 E HA 0.310 4.660 4.350 0.001 0.000 0.264 52 E C -0.899 175.713 176.600 0.020 0.000 1.064 52 E CA -1.155 55.264 56.400 0.032 0.000 0.900 52 E CB 0.839 30.535 29.700 -0.006 0.000 1.123 52 E HN 0.390 nan 8.360 nan 0.000 0.418 53 Q N 1.669 121.450 119.800 -0.032 0.000 2.344 53 Q HA 0.238 4.578 4.340 0.001 0.000 0.253 53 Q C -0.611 175.304 176.000 -0.142 0.000 1.050 53 Q CA 0.221 55.981 55.803 -0.071 0.000 0.912 53 Q CB 0.867 29.551 28.738 -0.090 0.000 1.258 53 Q HN 0.390 nan 8.270 nan 0.000 0.443 54 R N 1.740 122.176 120.500 -0.107 0.000 2.711 54 R HA 0.459 4.799 4.340 0.001 0.000 0.284 54 R C -0.280 175.969 176.300 -0.084 0.000 0.968 54 R CA -0.704 55.316 56.100 -0.133 0.000 0.924 54 R CB 1.527 31.815 30.300 -0.020 0.000 1.162 54 R HN 0.415 nan 8.270 nan 0.000 0.465 55 F N 0.802 120.762 119.950 0.017 0.000 2.553 55 F HA -0.097 4.430 4.527 0.001 0.000 0.356 55 F C 1.953 177.761 175.800 0.013 0.000 1.142 55 F CA -0.548 57.460 58.000 0.012 0.000 1.322 55 F CB 0.623 39.629 39.000 0.010 0.000 1.126 55 F HN 0.291 nan 8.300 nan 0.000 0.599 56 V N 2.956 123.008 119.914 0.229 0.000 2.453 56 V HA -0.327 3.793 4.120 0.001 0.000 0.252 56 V C 2.325 178.479 176.094 0.101 0.000 1.068 56 V CA 2.398 64.770 62.300 0.121 0.000 1.070 56 V CB -0.878 30.993 31.823 0.081 0.000 0.664 56 V HN 0.782 nan 8.190 nan 0.000 0.461 57 R N 0.718 121.284 120.500 0.110 0.000 2.280 57 R HA -0.049 4.291 4.340 0.001 0.000 0.207 57 R C 0.771 177.124 176.300 0.089 0.000 1.043 57 R CA 0.776 56.919 56.100 0.072 0.000 1.006 57 R CB -0.441 29.881 30.300 0.036 0.000 0.885 57 R HN 0.419 nan 8.270 nan 0.000 0.467 58 D N 1.887 122.362 120.400 0.125 0.000 2.401 58 D HA 0.009 4.649 4.640 0.001 0.000 0.254 58 D C 0.093 176.435 176.300 0.070 0.000 1.192 58 D CA 0.076 54.136 54.000 0.101 0.000 0.885 58 D CB 0.845 41.706 40.800 0.102 0.000 1.147 58 D HN 0.255 nan 8.370 nan 0.000 0.478 59 R N 2.855 123.389 120.500 0.056 0.000 2.334 59 R HA 0.139 4.480 4.340 0.001 0.000 0.216 59 R C 0.664 176.990 176.300 0.043 0.000 0.905 59 R CA -0.370 55.757 56.100 0.046 0.000 1.064 59 R CB 0.601 30.923 30.300 0.038 0.000 1.046 59 R HN 0.211 nan 8.270 nan 0.000 0.508 60 R N 2.416 122.943 120.500 0.045 0.000 2.640 60 R HA 0.042 4.382 4.340 0.001 0.000 0.270 60 R C -1.947 174.381 176.300 0.046 0.000 1.024 60 R CA -0.931 55.193 56.100 0.041 0.000 1.085 60 R CB -0.032 30.290 30.300 0.036 0.000 0.963 60 R HN -0.003 nan 8.270 nan 0.000 0.426 61 P HA 0.019 nan 4.420 nan 0.000 0.274 61 P C -0.702 176.637 177.300 0.065 0.000 1.231 61 P CA -0.254 62.880 63.100 0.055 0.000 0.790 61 P CB 0.540 32.271 31.700 0.052 0.000 0.951 62 D N 1.623 122.076 120.400 0.088 0.000 2.390 62 D HA 0.072 4.712 4.640 0.001 0.000 0.236 62 D C -1.835 174.508 176.300 0.072 0.000 1.189 62 D CA -0.359 53.707 54.000 0.109 0.000 0.887 62 D CB -0.389 40.515 40.800 0.172 0.000 1.198 62 D HN 0.272 nan 8.370 nan 0.000 0.444 63 P HA 0.021 nan 4.420 nan 0.000 0.266 63 P C -0.111 177.346 177.300 0.261 0.000 1.195 63 P CA -0.024 63.087 63.100 0.019 0.000 0.768 63 P CB 0.297 31.875 31.700 -0.203 0.000 0.838 64 T N -0.633 114.072 114.554 0.252 0.000 2.949 64 T HA 0.459 4.809 4.350 0.001 0.000 0.287 64 T C -2.123 172.604 174.700 0.045 0.000 1.034 64 T CA -2.318 59.907 62.100 0.209 0.000 1.018 64 T CB 1.111 70.002 68.868 0.040 0.000 1.135 64 T HN 0.025 nan 8.240 nan 0.000 0.532 65 P HA 0.032 nan 4.420 nan 0.000 0.229 65 P C 0.509 177.649 177.300 -0.268 0.000 1.150 65 P CA 0.683 63.364 63.100 -0.697 0.000 0.765 65 P CB -0.014 31.157 31.700 -0.882 0.000 0.783 66 D N -1.262 119.050 120.400 -0.145 0.000 2.355 66 D HA 0.005 4.645 4.640 0.001 0.000 0.218 66 D C 0.474 176.765 176.300 -0.016 0.000 1.004 66 D CA 0.898 54.855 54.000 -0.072 0.000 0.880 66 D CB -0.023 40.744 40.800 -0.056 0.000 0.911 66 D HN 0.242 nan 8.370 nan 0.000 0.528 67 D N -0.304 120.112 120.400 0.026 0.000 2.506 67 D HA 0.447 5.088 4.640 0.001 0.000 0.254 67 D C 0.128 176.476 176.300 0.081 0.000 1.089 67 D CA -0.741 53.289 54.000 0.051 0.000 1.050 67 D CB 1.034 41.869 40.800 0.058 0.000 1.221 67 D HN -0.121 nan 8.370 nan 0.000 0.589 68 A N -0.209 122.641 122.820 0.051 0.000 2.561 68 A HA 0.453 4.773 4.320 0.001 0.000 0.234 68 A C -0.136 177.498 177.584 0.083 0.000 1.055 68 A CA 0.545 52.610 52.037 0.047 0.000 0.756 68 A CB -0.199 18.808 19.000 0.012 0.000 0.986 68 A HN 0.614 nan 8.150 nan 0.000 0.505 69 A N 1.795 124.673 122.820 0.098 0.000 2.594 69 A HA 0.577 4.897 4.320 0.001 0.000 0.296 69 A C 0.270 177.907 177.584 0.089 0.000 1.061 69 A CA -0.410 51.709 52.037 0.138 0.000 0.689 69 A CB 0.209 19.425 19.000 0.360 0.000 1.280 69 A HN 0.713 nan 8.150 nan 0.000 0.406 70 I N -0.121 120.492 120.570 0.072 0.000 2.500 70 I HA 0.011 4.182 4.170 0.001 0.000 0.252 70 I C -0.159 175.918 176.117 -0.065 0.000 1.142 70 I CA 1.185 62.486 61.300 0.001 0.000 1.451 70 I CB -0.055 37.956 38.000 0.018 0.000 1.093 70 I HN 0.596 nan 8.210 nan 0.000 0.430 71 Y N 0.053 120.392 120.300 0.065 0.000 2.425 71 Y HA 0.462 5.013 4.550 0.001 0.000 0.344 71 Y C -0.149 175.890 175.900 0.232 0.000 0.969 71 Y CA -1.081 57.103 58.100 0.139 0.000 1.052 71 Y CB 1.379 39.974 38.460 0.225 0.000 1.215 71 Y HN -0.149 nan 8.280 nan 0.000 0.451 72 N N 2.615 121.528 118.700 0.353 0.000 2.785 72 N HA 0.144 4.885 4.740 0.001 0.000 0.224 72 N C -2.227 173.457 175.510 0.291 0.000 1.448 72 N CA -0.278 52.971 53.050 0.331 0.000 0.748 72 N CB 0.401 39.037 38.487 0.247 0.000 1.385 72 N HN 0.610 nan 8.380 nan 0.000 0.538 73 D N 0.137 120.739 120.400 0.336 0.000 2.457 73 D HA 0.287 4.927 4.640 0.001 0.000 0.240 73 D C -0.082 176.395 176.300 0.294 0.000 1.041 73 D CA -0.155 54.007 54.000 0.269 0.000 0.861 73 D CB 1.985 42.924 40.800 0.232 0.000 1.394 73 D HN 0.457 nan 8.370 nan 0.000 0.473 74 D N -0.467 120.058 120.400 0.209 0.000 2.511 74 D HA 0.097 4.738 4.640 0.001 0.000 0.276 74 D C 0.993 177.392 176.300 0.164 0.000 1.220 74 D CA -0.629 53.494 54.000 0.205 0.000 1.077 74 D CB 0.284 41.183 40.800 0.164 0.000 1.126 74 D HN 0.218 nan 8.370 nan 0.000 0.583 75 F N -0.185 119.795 119.950 0.051 0.000 2.095 75 F HA -0.131 4.396 4.527 0.001 0.000 0.298 75 F C 2.285 178.080 175.800 -0.008 0.000 1.104 75 F CA 2.174 60.173 58.000 -0.001 0.000 1.232 75 F CB -0.008 38.988 39.000 -0.008 0.000 0.987 75 F HN 0.589 nan 8.300 nan 0.000 0.475 76 E N -0.012 120.324 120.200 0.227 0.000 2.077 76 E HA -0.248 4.103 4.350 0.001 0.000 0.193 76 E C 1.998 178.623 176.600 0.042 0.000 0.989 76 E CA 1.636 58.124 56.400 0.147 0.000 0.800 76 E CB -0.188 29.599 29.700 0.145 0.000 0.746 76 E HN 0.581 nan 8.360 nan 0.000 0.452 77 E N 0.492 120.718 120.200 0.043 0.000 2.072 77 E HA -0.152 4.199 4.350 0.001 0.000 0.191 77 E C 2.255 178.850 176.600 -0.008 0.000 0.985 77 E CA 0.987 57.407 56.400 0.034 0.000 0.801 77 E CB -0.029 29.711 29.700 0.066 0.000 0.750 77 E HN 0.305 nan 8.360 nan 0.000 0.452 78 L N 0.936 122.102 121.223 -0.095 0.000 2.046 78 L HA -0.222 4.118 4.340 0.001 0.000 0.208 78 L C 2.594 179.332 176.870 -0.219 0.000 1.077 78 L CA 1.250 55.975 54.840 -0.191 0.000 0.747 78 L CB -0.317 41.489 42.059 -0.423 0.000 0.896 78 L HN 0.093 nan 8.230 nan 0.000 0.432 79 K N -0.020 120.194 120.400 -0.310 0.000 2.063 79 K HA -0.262 4.058 4.320 0.001 0.000 0.208 79 K C 2.111 178.693 176.600 -0.030 0.000 1.048 79 K CA 1.691 57.848 56.287 -0.217 0.000 0.928 79 K CB -0.003 32.428 32.500 -0.115 0.000 0.713 79 K HN 0.340 nan 8.250 nan 0.000 0.442 80 Q N -0.172 119.635 119.800 0.011 0.000 2.084 80 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 80 Q C 2.184 178.254 176.000 0.116 0.000 0.978 80 Q CA 1.503 57.343 55.803 0.063 0.000 0.844 80 Q CB -0.017 28.755 28.738 0.057 0.000 0.898 80 Q HN 0.268 nan 8.270 nan 0.000 0.426 81 R N -0.220 120.360 120.500 0.132 0.000 2.091 81 R HA -0.144 4.196 4.340 0.001 0.000 0.238 81 R C 2.286 178.797 176.300 0.352 0.000 1.136 81 R CA 1.455 57.705 56.100 0.250 0.000 0.959 81 R CB -0.381 30.045 30.300 0.210 0.000 0.856 81 R HN 0.123 nan 8.270 nan 0.000 0.437 82 V N 1.164 121.237 119.914 0.266 0.000 2.270 82 V HA -0.195 3.925 4.120 0.001 0.000 0.245 82 V C 2.189 178.493 176.094 0.349 0.000 1.043 82 V CA 1.660 64.127 62.300 0.278 0.000 1.014 82 V CB -0.390 31.496 31.823 0.106 0.000 0.645 82 V HN 0.247 nan 8.190 nan 0.000 0.447 83 E N 0.146 120.492 120.200 0.242 0.000 2.160 83 E HA -0.245 4.105 4.350 0.001 0.000 0.195 83 E C 2.269 179.012 176.600 0.239 0.000 0.991 83 E CA 1.027 57.574 56.400 0.245 0.000 0.810 83 E CB -0.480 29.292 29.700 0.120 0.000 0.742 83 E HN 0.488 nan 8.360 nan 0.000 0.466 84 R N 0.812 121.415 120.500 0.172 0.000 2.117 84 R HA -0.146 4.194 4.340 0.001 0.000 0.243 84 R C 2.274 178.599 176.300 0.041 0.000 1.143 84 R CA 1.109 57.257 56.100 0.080 0.000 0.968 84 R CB -0.314 30.016 30.300 0.051 0.000 0.863 84 R HN 0.196 nan 8.270 nan 0.000 0.444 85 L N -0.353 120.925 121.223 0.091 0.000 2.465 85 L HA -0.105 4.235 4.340 0.001 0.000 0.224 85 L C 1.060 177.854 176.870 -0.127 0.000 1.145 85 L CA 0.707 55.515 54.840 -0.053 0.000 0.834 85 L CB -0.088 41.896 42.059 -0.125 0.000 0.944 85 L HN 0.211 nan 8.230 nan 0.000 0.451 86 Y N -1.523 118.815 120.300 0.063 0.000 2.485 86 Y HA 0.010 4.560 4.550 0.001 0.000 0.260 86 Y C 2.542 178.450 175.900 0.013 0.000 1.173 86 Y CA 0.286 58.425 58.100 0.063 0.000 1.252 86 Y CB -0.049 38.466 38.460 0.092 0.000 1.123 86 Y HN 0.162 nan 8.280 nan 0.000 0.524 87 S N -0.995 114.748 115.700 0.072 0.000 2.474 87 S HA 0.010 4.481 4.470 0.001 0.000 0.235 87 S C 2.113 176.679 174.600 -0.057 0.000 0.997 87 S CA 0.785 58.982 58.200 -0.005 0.000 0.949 87 S CB -0.622 62.536 63.200 -0.069 0.000 0.766 87 S HN 0.611 nan 8.310 nan 0.000 0.517 88 G N 0.661 109.412 108.800 -0.081 0.000 2.175 88 G HA2 -0.309 3.651 3.960 0.001 0.000 0.265 88 G HA3 -0.309 3.651 3.960 0.001 0.000 0.265 88 G C 0.366 175.105 174.900 -0.267 0.000 0.979 88 G CA 0.642 45.682 45.100 -0.099 0.000 0.663 88 G HN 0.632 nan 8.290 nan 0.000 0.533 89 Q N -0.844 118.664 119.800 -0.487 0.000 2.141 89 Q HA 0.412 4.752 4.340 0.001 0.000 0.248 89 Q C 0.301 175.479 176.000 -1.370 0.000 0.834 89 Q CA -0.151 54.965 55.803 -1.145 0.000 1.096 89 Q CB 1.506 29.826 28.738 -0.698 0.000 1.189 89 Q HN 0.327 nan 8.270 nan 0.000 0.471 90 V N 1.253 120.705 119.914 -0.770 0.000 2.221 90 V HA 0.076 4.196 4.120 0.001 0.000 0.258 90 V C 0.249 176.145 176.094 -0.331 0.000 1.179 90 V CA -0.274 61.714 62.300 -0.519 0.000 1.022 90 V CB -0.722 30.927 31.823 -0.291 0.000 1.228 90 V HN 0.530 nan 8.190 nan 0.000 0.487 91 W N 1.673 122.951 121.300 -0.036 0.000 2.363 91 W HA -0.136 4.524 4.660 0.001 0.000 0.296 91 W C 2.216 178.720 176.519 -0.026 0.000 1.212 91 W CA 0.425 57.755 57.345 -0.025 0.000 1.260 91 W CB -0.372 29.074 29.460 -0.023 0.000 1.131 91 W HN 0.376 nan 8.180 nan 0.000 0.530 92 M N 0.172 119.856 119.600 0.139 0.000 2.358 92 M HA -0.127 4.353 4.480 0.001 0.000 0.264 92 M C 1.026 177.351 176.300 0.041 0.000 1.064 92 M CA 1.279 56.622 55.300 0.072 0.000 1.093 92 M CB -0.159 32.453 32.600 0.020 0.000 1.401 92 M HN -0.128 nan 8.290 nan 0.000 0.440 93 E N 0.016 120.225 120.200 0.015 0.000 2.451 93 E HA 0.099 4.449 4.350 0.001 0.000 0.194 93 E C -0.694 175.928 176.600 0.036 0.000 1.027 93 E CA 0.251 56.659 56.400 0.012 0.000 0.914 93 E CB 0.074 29.761 29.700 -0.022 0.000 1.054 93 E HN 0.187 nan 8.360 nan 0.000 0.461 94 D N 1.200 121.646 120.400 0.077 0.000 2.473 94 D HA 0.263 4.904 4.640 0.001 0.000 0.253 94 D C -2.525 173.830 176.300 0.091 0.000 1.233 94 D CA -2.185 51.871 54.000 0.095 0.000 0.908 94 D CB 1.633 42.524 40.800 0.151 0.000 1.170 94 D HN -0.202 nan 8.370 nan 0.000 0.558 95 P HA 0.213 nan 4.420 nan 0.000 0.269 95 P C -2.514 174.811 177.300 0.042 0.000 1.217 95 P CA -0.898 62.230 63.100 0.047 0.000 0.783 95 P CB -0.098 31.624 31.700 0.037 0.000 0.898 96 P HA 0.042 nan 4.420 nan 0.000 0.274 96 P C -0.243 177.077 177.300 0.032 0.000 1.231 96 P CA -0.110 63.010 63.100 0.034 0.000 0.790 96 P CB 0.558 32.277 31.700 0.031 0.000 0.951 97 S N 1.548 117.270 115.700 0.035 0.000 2.671 97 S HA 0.448 4.918 4.470 0.001 0.000 0.272 97 S C 0.018 174.634 174.600 0.028 0.000 1.174 97 S CA -0.580 57.638 58.200 0.030 0.000 1.004 97 S CB 0.719 63.937 63.200 0.030 0.000 1.077 97 S HN 0.325 nan 8.310 nan 0.000 0.553 98 K N -0.082 120.329 120.400 0.017 0.000 2.328 98 K HA 0.656 4.976 4.320 0.001 0.000 0.246 98 K C -1.130 175.459 176.600 -0.018 0.000 0.955 98 K CA -0.558 55.735 56.287 0.010 0.000 0.817 98 K CB 2.156 34.664 32.500 0.014 0.000 1.208 98 K HN 0.734 nan 8.250 nan 0.000 0.432 99 I N 0.707 121.255 120.570 -0.036 0.000 2.752 99 I HA 0.385 4.555 4.170 0.001 0.000 0.295 99 I C -1.661 174.378 176.117 -0.130 0.000 1.219 99 I CA -0.719 60.497 61.300 -0.139 0.000 1.030 99 I CB 2.298 40.169 38.000 -0.216 0.000 1.259 99 I HN 0.552 nan 8.210 nan 0.000 0.423 100 R N 5.291 125.674 120.500 -0.194 0.000 2.533 100 R HA 0.492 4.832 4.340 0.001 0.000 0.288 100 R C -2.200 173.962 176.300 -0.231 0.000 1.039 100 R CA -0.504 55.506 56.100 -0.150 0.000 0.909 100 R CB 1.508 31.781 30.300 -0.046 0.000 1.195 100 R HN 0.532 nan 8.270 nan 0.000 0.438 101 Y N 3.729 123.862 120.300 -0.278 0.000 2.341 101 Y HA 0.438 4.988 4.550 0.001 0.000 0.337 101 Y C -0.597 175.047 175.900 -0.426 0.000 1.014 101 Y CA -0.625 57.358 58.100 -0.195 0.000 1.111 101 Y CB 1.280 39.646 38.460 -0.157 0.000 1.194 101 Y HN 0.385 nan 8.280 nan 0.000 0.462 102 F N 2.579 122.599 119.950 0.118 0.000 2.325 102 F HA 0.486 5.013 4.527 0.001 0.000 0.369 102 F C -0.433 175.399 175.800 0.054 0.000 1.095 102 F CA -1.048 56.991 58.000 0.066 0.000 1.082 102 F CB 0.884 39.908 39.000 0.040 0.000 1.289 102 F HN 0.102 nan 8.300 nan 0.000 0.462 103 V N 3.181 123.163 119.914 0.113 0.000 2.439 103 V HA 0.703 4.823 4.120 0.001 0.000 0.282 103 V C -0.044 176.094 176.094 0.074 0.000 1.039 103 V CA -0.313 62.017 62.300 0.050 0.000 0.913 103 V CB 1.461 33.253 31.823 -0.051 0.000 0.983 103 V HN 0.826 nan 8.190 nan 0.000 0.460 104 S N 3.207 118.947 115.700 0.067 0.000 2.671 104 S HA 0.496 4.966 4.470 0.001 0.000 0.277 104 S C -0.049 174.594 174.600 0.072 0.000 1.165 104 S CA -0.484 57.763 58.200 0.078 0.000 0.822 104 S CB 1.696 64.947 63.200 0.084 0.000 1.150 104 S HN 0.783 nan 8.310 nan 0.000 0.479 105 N N -0.227 118.521 118.700 0.081 0.000 2.735 105 N HA -0.123 4.617 4.740 0.001 0.000 0.248 105 N C -0.690 174.886 175.510 0.110 0.000 1.083 105 N CA 0.665 53.764 53.050 0.083 0.000 0.703 105 N CB -0.918 37.606 38.487 0.062 0.000 1.005 105 N HN 0.597 nan 8.380 nan 0.000 0.550 106 V N 1.361 121.366 119.914 0.151 0.000 2.446 106 V HA 0.072 4.193 4.120 0.001 0.000 0.276 106 V C 0.624 176.852 176.094 0.223 0.000 1.030 106 V CA 0.726 63.142 62.300 0.193 0.000 1.033 106 V CB 1.007 32.935 31.823 0.176 0.000 0.993 106 V HN 0.107 nan 8.190 nan 0.000 0.477 107 E N 3.718 124.002 120.200 0.141 0.000 2.216 107 E HA 0.689 5.040 4.350 0.001 0.000 0.260 107 E C -0.562 175.981 176.600 -0.095 0.000 0.880 107 E CA -0.523 55.878 56.400 0.002 0.000 0.765 107 E CB 2.160 31.909 29.700 0.081 0.000 1.174 107 E HN 0.746 nan 8.360 nan 0.000 0.417 108 A N 3.541 126.190 122.820 -0.284 0.000 2.342 108 A HA 0.785 5.105 4.320 0.001 0.000 0.323 108 A C -1.217 176.064 177.584 -0.506 0.000 1.125 108 A CA -0.468 51.435 52.037 -0.224 0.000 0.785 108 A CB 0.469 19.382 19.000 -0.144 0.000 1.221 108 A HN 0.487 nan 8.150 nan 0.000 0.463 109 F N 0.122 120.087 119.950 0.025 0.000 2.577 109 F HA 0.391 4.919 4.527 0.001 0.000 0.318 109 F C 0.433 176.251 175.800 0.030 0.000 1.065 109 F CA -0.551 57.467 58.000 0.030 0.000 0.929 109 F CB 1.859 40.876 39.000 0.028 0.000 1.237 109 F HN 0.586 nan 8.300 nan 0.000 0.468 110 E N 1.621 121.950 120.200 0.215 0.000 2.299 110 E HA 0.481 4.831 4.350 0.001 0.000 0.272 110 E C -0.309 176.377 176.600 0.142 0.000 1.043 110 E CA -0.278 56.208 56.400 0.144 0.000 0.895 110 E CB 1.030 30.797 29.700 0.111 0.000 1.011 110 E HN 0.670 nan 8.360 nan 0.000 0.432 111 A N 3.988 126.884 122.820 0.128 0.000 2.869 111 A HA 0.387 4.707 4.320 0.001 0.000 0.244 111 A C 0.019 177.664 177.584 0.102 0.000 1.374 111 A CA -0.566 51.541 52.037 0.116 0.000 0.913 111 A CB 0.630 19.711 19.000 0.134 0.000 1.589 111 A HN 0.608 nan 8.150 nan 0.000 0.485 112 E N -0.426 119.833 120.200 0.098 0.000 2.312 112 E HA 0.230 4.580 4.350 0.001 0.000 0.259 112 E C -0.530 176.115 176.600 0.076 0.000 1.122 112 E CA -0.420 56.026 56.400 0.076 0.000 0.922 112 E CB 0.434 30.172 29.700 0.062 0.000 1.109 112 E HN 0.622 nan 8.360 nan 0.000 0.442 113 N N 0.370 119.101 118.700 0.052 0.000 2.710 113 N HA -0.237 4.503 4.740 0.001 0.000 0.249 113 N C 0.420 175.961 175.510 0.051 0.000 1.059 113 N CA 1.281 54.353 53.050 0.038 0.000 0.720 113 N CB -1.341 37.156 38.487 0.017 0.000 0.983 113 N HN 0.848 nan 8.380 nan 0.000 0.544 114 G N -1.336 107.503 108.800 0.066 0.000 2.180 114 G HA2 -0.361 3.599 3.960 0.001 0.000 0.263 114 G HA3 -0.361 3.599 3.960 0.001 0.000 0.263 114 G C 0.074 175.045 174.900 0.118 0.000 0.989 114 G CA 0.857 46.005 45.100 0.080 0.000 0.692 114 G HN 0.721 nan 8.290 nan 0.000 0.526 115 E N -0.831 119.453 120.200 0.141 0.000 2.392 115 E HA 0.608 4.959 4.350 0.001 0.000 0.256 115 E C 0.591 177.293 176.600 0.170 0.000 1.145 115 E CA -0.241 56.287 56.400 0.213 0.000 0.929 115 E CB 0.673 30.558 29.700 0.308 0.000 0.998 115 E HN 0.329 nan 8.360 nan 0.000 0.442 116 L N 1.534 122.847 121.223 0.150 0.000 2.362 116 L HA 0.373 4.713 4.340 0.001 0.000 0.275 116 L C -0.673 176.233 176.870 0.061 0.000 0.998 116 L CA -0.945 53.942 54.840 0.078 0.000 0.820 116 L CB 1.619 43.658 42.059 -0.034 0.000 1.270 116 L HN 0.347 nan 8.230 nan 0.000 0.415 117 D N 2.796 123.263 120.400 0.112 0.000 2.274 117 D HA 0.419 5.059 4.640 0.001 0.000 0.239 117 D C -0.665 175.745 176.300 0.184 0.000 1.104 117 D CA -0.027 54.040 54.000 0.111 0.000 0.840 117 D CB 2.619 43.492 40.800 0.121 0.000 1.100 117 D HN 0.044 nan 8.370 nan 0.000 0.477 118 V N 3.602 123.589 119.914 0.121 0.000 2.531 118 V HA 0.398 4.519 4.120 0.001 0.000 0.301 118 V C 0.088 176.287 176.094 0.175 0.000 1.034 118 V CA -0.822 61.569 62.300 0.152 0.000 0.865 118 V CB 1.926 33.796 31.823 0.079 0.000 0.995 118 V HN 0.324 nan 8.190 nan 0.000 0.424 119 L N 4.408 125.755 121.223 0.207 0.000 2.317 119 L HA 0.879 5.220 4.340 0.001 0.000 0.281 119 L C 0.092 177.036 176.870 0.124 0.000 1.024 119 L CA -0.139 54.790 54.840 0.149 0.000 0.810 119 L CB 2.031 44.202 42.059 0.186 0.000 1.240 119 L HN 0.867 nan 8.230 nan 0.000 0.427 120 S N 0.862 116.590 115.700 0.047 0.000 2.570 120 S HA 0.562 5.033 4.470 0.001 0.000 0.270 120 S C -1.224 173.367 174.600 -0.014 0.000 1.149 120 S CA -1.151 57.058 58.200 0.014 0.000 0.837 120 S CB 1.976 65.130 63.200 -0.075 0.000 1.124 120 S HN 0.462 nan 8.310 nan 0.000 0.465 121 N N 0.506 119.208 118.700 0.003 0.000 2.443 121 N HA 0.662 5.403 4.740 0.001 0.000 0.295 121 N C -1.085 174.434 175.510 0.016 0.000 1.076 121 N CA -0.428 52.627 53.050 0.009 0.000 0.919 121 N CB 1.033 39.537 38.487 0.027 0.000 1.176 121 N HN 0.684 nan 8.380 nan 0.000 0.487 122 I N 1.402 121.992 120.570 0.032 0.000 2.582 122 I HA 0.356 4.526 4.170 0.001 0.000 0.292 122 I C -0.708 175.477 176.117 0.113 0.000 1.066 122 I CA -0.692 60.657 61.300 0.081 0.000 1.053 122 I CB 2.483 40.532 38.000 0.081 0.000 1.241 122 I HN 0.139 nan 8.210 nan 0.000 0.421 123 L N 7.149 128.473 121.223 0.168 0.000 2.325 123 L HA 0.661 5.001 4.340 0.001 0.000 0.281 123 L C -1.319 175.671 176.870 0.200 0.000 1.004 123 L CA -0.669 54.271 54.840 0.166 0.000 0.823 123 L CB 1.764 43.928 42.059 0.175 0.000 1.236 123 L HN 0.344 nan 8.230 nan 0.000 0.415 124 V N 5.113 125.058 119.914 0.052 0.000 2.409 124 V HA 0.323 4.443 4.120 0.001 0.000 0.291 124 V C -0.998 175.013 176.094 -0.137 0.000 1.020 124 V CA -0.544 61.655 62.300 -0.168 0.000 0.848 124 V CB 1.484 33.008 31.823 -0.500 0.000 0.990 124 V HN 0.537 nan 8.190 nan 0.000 0.430 125 Y N 4.723 124.935 120.300 -0.146 0.000 2.342 125 Y HA 0.600 5.150 4.550 0.001 0.000 0.338 125 Y C 0.619 176.417 175.900 -0.169 0.000 0.965 125 Y CA -0.396 57.645 58.100 -0.098 0.000 1.159 125 Y CB 1.354 39.828 38.460 0.023 0.000 1.157 125 Y HN 0.537 nan 8.280 nan 0.000 0.486 126 R N 3.543 123.966 120.500 -0.128 0.000 2.514 126 R HA 0.468 4.809 4.340 0.001 0.000 0.301 126 R C -0.973 175.316 176.300 -0.018 0.000 0.962 126 R CA -0.857 55.183 56.100 -0.100 0.000 0.882 126 R CB 1.370 31.582 30.300 -0.147 0.000 1.143 126 R HN 0.620 nan 8.270 nan 0.000 0.452 127 N N 2.807 121.513 118.700 0.009 0.000 2.258 127 N HA 0.429 5.170 4.740 0.001 0.000 0.299 127 N C -1.000 174.520 175.510 0.016 0.000 1.047 127 N CA -0.728 52.337 53.050 0.025 0.000 0.814 127 N CB 2.641 41.155 38.487 0.046 0.000 1.413 127 N HN 0.586 nan 8.380 nan 0.000 0.478 128 R N 0.657 121.167 120.500 0.016 0.000 2.764 128 R HA 0.557 4.898 4.340 0.001 0.000 0.270 128 R C 0.076 176.387 176.300 0.018 0.000 1.014 128 R CA -0.636 55.476 56.100 0.019 0.000 0.904 128 R CB 1.314 31.626 30.300 0.021 0.000 1.236 128 R HN 0.365 nan 8.270 nan 0.000 0.466 129 R N -0.230 120.282 120.500 0.020 0.000 3.835 129 R HA -0.234 4.107 4.340 0.001 0.000 0.455 129 R C 1.012 177.321 176.300 0.015 0.000 0.241 129 R CA 1.710 57.821 56.100 0.019 0.000 1.439 129 R CB -1.560 28.751 30.300 0.017 0.000 0.987 129 R HN 0.911 nan 8.270 nan 0.000 0.570 130 Q N -0.170 119.637 119.800 0.012 0.000 2.178 130 Q HA 0.083 4.424 4.340 0.001 0.000 0.195 130 Q C 1.751 177.757 176.000 0.010 0.000 0.960 130 Q CA 2.380 58.189 55.803 0.010 0.000 0.843 130 Q CB 0.075 28.818 28.738 0.008 0.000 0.927 130 Q HN 0.852 nan 8.270 nan 0.000 0.487 131 T N -2.688 111.872 114.554 0.009 0.000 3.091 131 T HA 0.271 4.621 4.350 0.001 0.000 0.277 131 T C 0.152 174.855 174.700 0.006 0.000 0.996 131 T CA -0.314 61.791 62.100 0.008 0.000 0.897 131 T CB 0.395 69.265 68.868 0.004 0.000 1.109 131 T HN -0.025 nan 8.240 nan 0.000 0.534 132 E N 1.453 121.657 120.200 0.007 0.000 2.316 132 E HA 0.500 4.850 4.350 0.001 0.000 0.275 132 E C -1.025 175.575 176.600 -0.000 0.000 1.029 132 E CA -0.506 55.895 56.400 0.001 0.000 0.871 132 E CB 1.699 31.402 29.700 0.004 0.000 1.022 132 E HN 0.155 nan 8.360 nan 0.000 0.418 133 V N 2.523 122.426 119.914 -0.018 0.000 2.668 133 V HA 0.368 4.488 4.120 0.001 0.000 0.304 133 V C -0.211 175.821 176.094 -0.104 0.000 1.071 133 V CA -0.837 61.443 62.300 -0.034 0.000 0.894 133 V CB 1.982 33.806 31.823 0.002 0.000 1.008 133 V HN 0.875 nan 8.190 nan 0.000 0.425 134 T N 1.108 115.564 114.554 -0.162 0.000 2.906 134 T HA 0.893 5.243 4.350 0.001 0.000 0.295 134 T C -1.093 173.341 174.700 -0.443 0.000 1.061 134 T CA -0.838 61.111 62.100 -0.251 0.000 1.000 134 T CB 2.112 70.900 68.868 -0.133 0.000 1.103 134 T HN 0.426 nan 8.240 nan 0.000 0.486 135 V N 1.898 121.463 119.914 -0.581 0.000 2.760 135 V HA 0.579 4.700 4.120 0.001 0.000 0.309 135 V C -1.278 174.452 176.094 -0.607 0.000 1.077 135 V CA -0.867 61.049 62.300 -0.641 0.000 0.910 135 V CB 1.849 33.245 31.823 -0.712 0.000 1.008 135 V HN 1.094 nan 8.190 nan 0.000 0.424 136 H N 0.991 119.947 119.070 -0.189 0.000 2.717 136 H HA 0.761 5.318 4.556 0.001 0.000 0.366 136 H C -0.177 175.131 175.328 -0.033 0.000 1.132 136 H CA -0.506 55.508 56.048 -0.056 0.000 1.180 136 H CB 2.167 31.969 29.762 0.066 0.000 1.678 136 H HN 0.777 nan 8.280 nan 0.000 0.537 137 T N 1.210 115.825 114.554 0.102 0.000 2.876 137 T HA 0.760 5.111 4.350 0.001 0.000 0.289 137 T C -1.135 173.603 174.700 0.065 0.000 1.014 137 T CA -0.876 61.264 62.100 0.067 0.000 0.986 137 T CB 1.012 69.893 68.868 0.021 0.000 1.021 137 T HN 0.275 nan 8.240 nan 0.000 0.458 138 L N 1.155 122.407 121.223 0.048 0.000 2.465 138 L HA 0.829 5.170 4.340 0.001 0.000 0.257 138 L C 0.379 177.239 176.870 -0.017 0.000 0.988 138 L CA -0.934 53.914 54.840 0.012 0.000 0.827 138 L CB 1.755 43.828 42.059 0.022 0.000 1.397 138 L HN 1.031 nan 8.230 nan 0.000 0.410 139 G N 0.194 108.963 108.800 -0.053 0.000 2.367 139 G HA2 0.687 4.647 3.960 0.001 0.000 0.314 139 G HA3 0.687 4.647 3.960 0.001 0.000 0.314 139 G C -1.022 173.830 174.900 -0.080 0.000 1.130 139 G CA -0.476 44.588 45.100 -0.061 0.000 0.864 139 G HN 0.634 nan 8.290 nan 0.000 0.486 140 R N 1.313 121.768 120.500 -0.075 0.000 2.562 140 R HA 0.447 4.788 4.340 0.001 0.000 0.298 140 R C -0.948 175.317 176.300 -0.059 0.000 0.961 140 R CA -0.526 55.515 56.100 -0.097 0.000 0.881 140 R CB 1.455 31.675 30.300 -0.132 0.000 1.159 140 R HN 0.532 nan 8.270 nan 0.000 0.450 141 E N 3.087 123.250 120.200 -0.062 0.000 2.220 141 E HA 0.234 4.584 4.350 0.001 0.000 0.256 141 E C -1.440 175.149 176.600 -0.019 0.000 0.881 141 E CA -0.804 55.584 56.400 -0.020 0.000 0.766 141 E CB 1.897 31.581 29.700 -0.027 0.000 1.187 141 E HN 0.468 nan 8.360 nan 0.000 0.419 142 D N 1.905 122.312 120.400 0.012 0.000 2.350 142 D HA 0.372 5.013 4.640 0.001 0.000 0.238 142 D C -0.545 175.704 176.300 -0.085 0.000 0.989 142 D CA -0.578 53.414 54.000 -0.014 0.000 0.921 142 D CB 1.552 42.406 40.800 0.089 0.000 1.297 142 D HN 0.110 nan 8.370 nan 0.000 0.490 143 K N 1.213 121.458 120.400 -0.257 0.000 2.323 143 K HA 0.561 4.881 4.320 0.001 0.000 0.259 143 K C -0.673 175.627 176.600 -0.500 0.000 0.947 143 K CA -0.616 55.399 56.287 -0.454 0.000 0.819 143 K CB 1.904 33.854 32.500 -0.916 0.000 1.109 143 K HN 0.254 nan 8.250 nan 0.000 0.429 144 L N 2.822 123.962 121.223 -0.138 0.000 2.333 144 L HA 0.620 4.961 4.340 0.001 0.000 0.269 144 L C -0.101 177.003 176.870 0.389 0.000 1.010 144 L CA -1.186 53.704 54.840 0.083 0.000 0.818 144 L CB 1.873 43.870 42.059 -0.102 0.000 1.306 144 L HN 0.627 nan 8.230 nan 0.000 0.430 145 R N 0.605 121.378 120.500 0.455 0.000 2.807 145 R HA 0.548 4.889 4.340 0.001 0.000 0.276 145 R C -0.951 175.504 176.300 0.258 0.000 0.979 145 R CA -0.972 55.330 56.100 0.337 0.000 0.928 145 R CB 1.655 32.060 30.300 0.175 0.000 1.191 145 R HN 0.422 nan 8.270 nan 0.000 0.471 146 Q N 0.970 120.848 119.800 0.129 0.000 2.361 146 Q HA 0.045 4.385 4.340 0.001 0.000 0.276 146 Q C -1.259 174.651 176.000 -0.149 0.000 1.022 146 Q CA 1.075 56.791 55.803 -0.146 0.000 0.898 146 Q CB 0.833 29.476 28.738 -0.158 0.000 1.246 146 Q HN 0.679 nan 8.270 nan 0.000 0.410 147 D N 1.711 121.957 120.400 -0.257 0.000 2.479 147 D HA 0.333 4.973 4.640 0.001 0.000 0.246 147 D C -0.438 175.764 176.300 -0.164 0.000 1.336 147 D CA -0.004 53.907 54.000 -0.149 0.000 0.967 147 D CB 0.529 41.283 40.800 -0.077 0.000 1.275 147 D HN 0.717 nan 8.370 nan 0.000 0.577 148 G N 3.427 112.152 108.800 -0.125 0.000 2.180 148 G HA2 -0.057 3.903 3.960 0.001 0.000 0.259 148 G HA3 -0.057 3.903 3.960 0.001 0.000 0.259 148 G C 1.038 175.872 174.900 -0.109 0.000 0.806 148 G CA 1.542 46.581 45.100 -0.102 0.000 1.131 148 G HN 1.802 nan 8.290 nan 0.000 0.411 149 N N -2.775 115.828 118.700 -0.160 0.000 2.979 149 N HA 0.172 4.912 4.740 0.001 0.000 0.234 149 N C 1.852 177.253 175.510 -0.181 0.000 0.938 149 N CA 2.131 55.092 53.050 -0.149 0.000 0.961 149 N CB -1.129 37.316 38.487 -0.069 0.000 1.089 149 N HN 2.303 nan 8.380 nan 0.000 0.576 150 G N -2.047 106.592 108.800 -0.269 0.000 3.166 150 G HA2 0.864 4.824 3.960 0.001 0.000 0.267 150 G HA3 0.864 4.824 3.960 0.001 0.000 0.267 150 G C -1.056 173.425 174.900 -0.698 0.000 1.256 150 G CA -0.187 44.739 45.100 -0.290 0.000 0.859 150 G HN 0.644 nan 8.290 nan 0.000 0.590 151 F N -0.573 119.222 119.950 -0.258 0.000 2.620 151 F HA 0.681 5.209 4.527 0.001 0.000 0.320 151 F C 0.197 175.846 175.800 -0.252 0.000 1.069 151 F CA -0.767 57.006 58.000 -0.379 0.000 0.953 151 F CB 2.706 41.277 39.000 -0.715 0.000 1.322 151 F HN 0.048 nan 8.300 nan 0.000 0.479 152 K N 0.881 121.341 120.400 0.100 0.000 2.378 152 K HA 0.563 4.884 4.320 0.001 0.000 0.252 152 K C -1.525 175.196 176.600 0.203 0.000 0.931 152 K CA -0.978 55.394 56.287 0.141 0.000 0.794 152 K CB 2.855 35.424 32.500 0.115 0.000 1.181 152 K HN 0.432 nan 8.250 nan 0.000 0.425 153 V N 5.326 125.362 119.914 0.203 0.000 2.530 153 V HA 0.179 4.300 4.120 0.001 0.000 0.282 153 V C 0.013 176.251 176.094 0.239 0.000 1.048 153 V CA 0.233 62.645 62.300 0.187 0.000 0.997 153 V CB 0.144 32.090 31.823 0.204 0.000 0.987 153 V HN 0.788 nan 8.190 nan 0.000 0.477 154 F N 5.781 125.802 119.950 0.119 0.000 2.746 154 F HA 0.615 5.142 4.527 0.001 0.000 0.313 154 F C 0.578 176.468 175.800 0.149 0.000 1.095 154 F CA -0.556 57.518 58.000 0.122 0.000 1.224 154 F CB 0.312 39.367 39.000 0.090 0.000 1.060 154 F HN 0.266 nan 8.300 nan 0.000 0.584 155 R N 1.804 122.153 120.500 -0.252 0.000 2.574 155 R HA 0.494 4.834 4.340 0.001 0.000 0.288 155 R C -1.427 174.842 176.300 -0.051 0.000 1.004 155 R CA -0.594 55.469 56.100 -0.061 0.000 0.895 155 R CB 2.405 32.645 30.300 -0.100 0.000 1.191 155 R HN 0.304 nan 8.270 nan 0.000 0.444 156 R N 1.806 122.300 120.500 -0.010 0.000 2.483 156 R HA 0.315 4.656 4.340 0.001 0.000 0.303 156 R C -1.179 175.016 176.300 -0.175 0.000 0.987 156 R CA -0.507 55.533 56.100 -0.100 0.000 0.881 156 R CB 1.393 31.616 30.300 -0.127 0.000 1.177 156 R HN 0.475 nan 8.270 nan 0.000 0.451 157 K N 5.742 126.058 120.400 -0.140 0.000 2.323 157 K HA 0.387 4.707 4.320 0.001 0.000 0.259 157 K C -1.275 175.173 176.600 -0.254 0.000 0.947 157 K CA -0.595 55.577 56.287 -0.192 0.000 0.819 157 K CB 1.026 33.451 32.500 -0.126 0.000 1.109 157 K HN 0.509 nan 8.250 nan 0.000 0.429 158 L N 6.001 127.030 121.223 -0.323 0.000 2.305 158 L HA 0.479 4.819 4.340 0.001 0.000 0.284 158 L C -0.693 176.060 176.870 -0.196 0.000 1.013 158 L CA -0.932 53.754 54.840 -0.257 0.000 0.819 158 L CB 1.412 43.284 42.059 -0.312 0.000 1.227 158 L HN 0.549 nan 8.230 nan 0.000 0.417 159 I N 4.474 124.960 120.570 -0.139 0.000 2.371 159 I HA 0.290 4.461 4.170 0.001 0.000 0.282 159 I C -0.034 176.034 176.117 -0.082 0.000 1.031 159 I CA -0.027 61.207 61.300 -0.110 0.000 1.180 159 I CB 1.129 39.017 38.000 -0.187 0.000 1.336 159 I HN 0.404 nan 8.210 nan 0.000 0.467 160 L N 5.297 126.503 121.223 -0.028 0.000 2.439 160 L HA 0.152 4.492 4.340 0.001 0.000 0.269 160 L C 0.923 177.784 176.870 -0.016 0.000 1.179 160 L CA 0.038 54.882 54.840 0.005 0.000 0.828 160 L CB 0.663 42.747 42.059 0.042 0.000 1.106 160 L HN 0.569 nan 8.230 nan 0.000 0.467 161 D N 1.246 121.646 120.400 -0.000 0.000 2.333 161 D HA 0.096 4.737 4.640 0.001 0.000 0.208 161 D C 0.393 176.684 176.300 -0.014 0.000 0.984 161 D CA 0.422 54.407 54.000 -0.026 0.000 0.873 161 D CB 0.440 41.227 40.800 -0.022 0.000 0.935 161 D HN 0.510 nan 8.370 nan 0.000 0.521 162 A N 0.349 123.177 122.820 0.014 0.000 2.318 162 A HA 0.475 4.796 4.320 0.001 0.000 0.324 162 A C 1.084 178.682 177.584 0.023 0.000 1.170 162 A CA -0.533 51.511 52.037 0.011 0.000 0.810 162 A CB 1.800 20.808 19.000 0.013 0.000 1.198 162 A HN -0.121 nan 8.150 nan 0.000 0.484 163 R N 2.016 122.523 120.500 0.011 0.000 2.075 163 R HA -0.007 4.333 4.340 0.001 0.000 0.232 163 R C 0.051 176.362 176.300 0.018 0.000 1.126 163 R CA 1.851 57.961 56.100 0.017 0.000 0.963 163 R CB -0.285 30.018 30.300 0.005 0.000 0.858 163 R HN 0.469 nan 8.270 nan 0.000 0.435 164 V N 1.804 121.724 119.914 0.011 0.000 2.370 164 V HA 0.261 4.382 4.120 0.001 0.000 0.283 164 V C -0.496 175.611 176.094 0.021 0.000 1.023 164 V CA -0.685 61.623 62.300 0.012 0.000 0.857 164 V CB 1.494 33.317 31.823 0.001 0.000 0.985 164 V HN 0.244 nan 8.190 nan 0.000 0.443 165 T N 5.393 119.971 114.554 0.041 0.000 2.779 165 T HA 0.172 4.523 4.350 0.001 0.000 0.296 165 T C 0.370 175.101 174.700 0.051 0.000 0.938 165 T CA -0.129 62.017 62.100 0.077 0.000 1.119 165 T CB 0.297 69.233 68.868 0.113 0.000 0.891 165 T HN 0.671 nan 8.240 nan 0.000 0.526 166 Q N 3.038 122.843 119.800 0.009 0.000 3.091 166 Q HA 0.265 4.605 4.340 0.001 0.000 0.301 166 Q C -0.532 175.453 176.000 -0.025 0.000 1.337 166 Q CA -0.295 55.492 55.803 -0.027 0.000 1.083 166 Q CB 0.253 28.947 28.738 -0.074 0.000 1.477 166 Q HN 0.532 nan 8.270 nan 0.000 0.537 167 D N -0.382 120.053 120.400 0.059 0.000 2.663 167 D HA 0.108 4.748 4.640 0.001 0.000 0.233 167 D C 0.163 176.517 176.300 0.090 0.000 1.240 167 D CA -0.522 53.539 54.000 0.102 0.000 0.774 167 D CB 1.452 42.427 40.800 0.290 0.000 1.443 167 D HN -0.066 nan 8.370 nan 0.000 0.441 168 K N 0.558 121.000 120.400 0.071 0.000 2.152 168 K HA -0.102 4.218 4.320 0.001 0.000 0.206 168 K C 0.530 177.164 176.600 0.056 0.000 1.048 168 K CA 1.343 57.660 56.287 0.050 0.000 0.933 168 K CB -0.200 32.324 32.500 0.039 0.000 0.721 168 K HN 0.522 nan 8.250 nan 0.000 0.447 169 N N -2.214 116.539 118.700 0.089 0.000 3.020 169 N HA 0.183 4.924 4.740 0.001 0.000 0.248 169 N C -0.905 174.656 175.510 0.085 0.000 1.480 169 N CA -0.784 52.309 53.050 0.072 0.000 0.874 169 N CB 0.705 39.232 38.487 0.066 0.000 1.433 169 N HN -0.174 nan 8.380 nan 0.000 0.530 170 L N -0.234 120.975 121.223 -0.024 0.000 3.209 170 L HA 0.335 4.676 4.340 0.001 0.000 0.279 170 L C -0.907 175.720 176.870 -0.404 0.000 1.301 170 L CA -0.292 54.380 54.840 -0.280 0.000 1.004 170 L CB 0.043 41.929 42.059 -0.288 0.000 1.402 170 L HN 0.601 nan 8.230 nan 0.000 0.577 171 Y N 2.150 122.315 120.300 -0.226 0.000 2.667 171 Y HA 0.329 4.880 4.550 0.001 0.000 0.340 171 Y C -0.366 175.409 175.900 -0.208 0.000 1.303 171 Y CA -0.894 57.058 58.100 -0.246 0.000 1.769 171 Y CB -0.233 38.117 38.460 -0.183 0.000 1.804 171 Y HN 0.168 nan 8.280 nan 0.000 0.451 172 F N 0.189 119.891 119.950 -0.414 0.000 2.654 172 F HA 0.609 5.136 4.527 0.001 0.000 0.308 172 F C -1.833 173.606 175.800 -0.602 0.000 1.108 172 F CA -2.193 55.534 58.000 -0.454 0.000 0.957 172 F CB 0.702 39.594 39.000 -0.180 0.000 1.309 172 F HN -0.134 nan 8.300 nan 0.000 0.446 173 F N 0.761 120.711 119.950 -0.001 0.000 2.377 173 F HA 0.691 5.219 4.527 0.001 0.000 0.328 173 F C 0.436 176.253 175.800 0.028 0.000 1.094 173 F CA -0.421 57.460 58.000 -0.198 0.000 1.093 173 F CB 1.295 39.871 39.000 -0.706 0.000 1.214 173 F HN 0.655 nan 8.300 nan 0.000 0.518 174 C N 0.000 119.426 119.300 0.210 0.000 2.653 174 C HA 0.000 4.460 4.460 0.001 0.000 0.325 174 C CA 0.000 59.082 59.018 0.107 0.000 1.963 174 C CB 0.000 27.796 27.740 0.093 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568