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 1xsq_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLQVLPLSQE AFSAYGDVIE TQQRDFFHIX XXXVERYHDL ALVEILEQDC DATA SEQUENCE TLISINRAQP ANLPLTIHEL ERHPLGTQAF IPXKGEVFVV VVALGDDKPD DATA SEQUENCE LSTLRAFITN GEQGVNYHRN VWHHPLFAWQ RVTDFLTIDR GXXDNCDVES DATA SEQUENCE IPEQELCFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.547 176.600 -0.089 0.000 0.988 2 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 2 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 3 L N 3.261 124.413 121.223 -0.119 0.000 2.283 3 L HA 0.343 4.684 4.340 0.001 0.000 0.281 3 L C -0.522 176.211 176.870 -0.228 0.000 1.033 3 L CA -0.137 54.606 54.840 -0.162 0.000 0.848 3 L CB 1.191 43.152 42.059 -0.164 0.000 1.226 3 L HN 0.549 nan 8.230 nan 0.000 0.429 4 Q N 2.977 122.646 119.800 -0.218 0.000 2.286 4 Q HA 0.321 4.661 4.340 0.001 0.000 0.267 4 Q C -1.001 174.786 176.000 -0.355 0.000 1.028 4 Q CA 0.086 55.735 55.803 -0.256 0.000 0.901 4 Q CB 0.927 29.561 28.738 -0.174 0.000 1.183 4 Q HN 0.551 nan 8.270 nan 0.000 0.392 5 V N 6.826 126.443 119.914 -0.494 0.000 2.408 5 V HA 0.247 4.368 4.120 0.001 0.000 0.267 5 V C 0.166 176.061 176.094 -0.331 0.000 1.047 5 V CA -0.242 61.732 62.300 -0.544 0.000 0.937 5 V CB 0.118 31.354 31.823 -0.978 0.000 0.999 5 V HN 0.699 nan 8.190 nan 0.000 0.472 6 L N 6.335 127.396 121.223 -0.269 0.000 2.332 6 L HA 0.570 4.910 4.340 0.001 0.000 0.269 6 L C -2.440 174.461 176.870 0.052 0.000 1.016 6 L CA -2.300 52.482 54.840 -0.096 0.000 0.809 6 L CB 1.774 43.790 42.059 -0.071 0.000 1.280 6 L HN 0.349 nan 8.230 nan 0.000 0.447 7 P HA 0.028 nan 4.420 nan 0.000 0.267 7 P C -0.698 176.666 177.300 0.106 0.000 1.205 7 P CA -0.244 62.887 63.100 0.051 0.000 0.765 7 P CB 0.489 32.199 31.700 0.017 0.000 0.828 8 L N 3.977 125.181 121.223 -0.033 0.000 2.410 8 L HA 0.428 4.769 4.340 0.001 0.000 0.273 8 L C 0.032 176.745 176.870 -0.262 0.000 1.152 8 L CA 0.834 55.510 54.840 -0.274 0.000 0.855 8 L CB 0.030 41.826 42.059 -0.438 0.000 1.129 8 L HN 0.499 nan 8.230 nan 0.000 0.463 9 S N 2.601 118.113 115.700 -0.313 0.000 2.556 9 S HA 0.345 4.816 4.470 0.001 0.000 0.271 9 S C 0.243 174.744 174.600 -0.164 0.000 1.135 9 S CA -0.451 57.642 58.200 -0.178 0.000 0.858 9 S CB 1.504 64.658 63.200 -0.077 0.000 1.114 9 S HN 0.641 nan 8.310 nan 0.000 0.468 10 Q N 1.725 121.468 119.800 -0.095 0.000 2.084 10 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 10 Q C 1.860 177.866 176.000 0.010 0.000 0.978 10 Q CA 2.599 58.384 55.803 -0.031 0.000 0.844 10 Q CB -0.460 28.263 28.738 -0.025 0.000 0.898 10 Q HN 0.917 nan 8.270 nan 0.000 0.426 11 E N -0.885 119.316 120.200 0.001 0.000 2.110 11 E HA -0.176 4.174 4.350 0.001 0.000 0.193 11 E C 1.664 178.294 176.600 0.051 0.000 0.988 11 E CA 1.249 57.663 56.400 0.023 0.000 0.804 11 E CB -0.343 29.369 29.700 0.020 0.000 0.745 11 E HN 0.378 nan 8.360 nan 0.000 0.458 12 A N 0.248 123.097 122.820 0.049 0.000 2.072 12 A HA 0.055 4.375 4.320 0.001 0.000 0.216 12 A C 1.688 179.382 177.584 0.182 0.000 1.156 12 A CA 0.403 52.519 52.037 0.133 0.000 0.701 12 A CB -0.419 18.685 19.000 0.174 0.000 0.816 12 A HN 0.344 nan 8.150 nan 0.000 0.458 13 F N 1.031 120.879 119.950 -0.170 0.000 2.619 13 F HA 0.014 4.541 4.527 0.000 0.000 0.293 13 F C 2.492 178.320 175.800 0.047 0.000 1.119 13 F CA 0.948 58.882 58.000 -0.111 0.000 1.445 13 F CB -0.028 38.740 39.000 -0.387 0.000 1.119 13 F HN 0.285 nan 8.300 nan 0.000 0.573 14 S N 0.474 116.196 115.700 0.038 0.000 2.423 14 S HA -0.277 4.194 4.470 0.001 0.000 0.238 14 S C 2.135 176.657 174.600 -0.131 0.000 1.028 14 S CA 1.141 59.319 58.200 -0.037 0.000 1.000 14 S CB -1.064 62.144 63.200 0.012 0.000 0.797 14 S HN 0.340 nan 8.310 nan 0.000 0.487 15 A N -0.348 122.315 122.820 -0.261 0.000 2.167 15 A HA 0.285 4.605 4.320 0.001 0.000 0.214 15 A C 1.510 178.717 177.584 -0.629 0.000 1.151 15 A CA 0.583 52.354 52.037 -0.443 0.000 0.735 15 A CB -0.510 18.125 19.000 -0.607 0.000 0.802 15 A HN 0.711 nan 8.150 nan 0.000 0.467 16 Y N -1.676 118.391 120.300 -0.388 0.000 2.483 16 Y HA 0.457 5.008 4.550 0.001 0.000 0.258 16 Y C 1.441 176.861 175.900 -0.800 0.000 1.083 16 Y CA 0.108 57.912 58.100 -0.493 0.000 1.283 16 Y CB 0.470 38.553 38.460 -0.629 0.000 1.178 16 Y HN 0.378 nan 8.280 nan 0.000 0.515 17 G N -1.059 107.084 108.800 -1.095 0.000 2.392 17 G HA2 0.208 4.168 3.960 0.001 0.000 0.260 17 G HA3 0.208 4.168 3.960 0.001 0.000 0.260 17 G C -2.131 172.462 174.900 -0.513 0.000 1.226 17 G CA -0.808 43.530 45.100 -1.269 0.000 0.913 17 G HN -0.158 nan 8.290 nan 0.000 0.483 18 D N -0.332 120.051 120.400 -0.028 0.000 2.575 18 D HA 0.536 5.177 4.640 0.001 0.000 0.236 18 D C -0.543 175.828 176.300 0.117 0.000 1.075 18 D CA -0.238 53.837 54.000 0.125 0.000 0.860 18 D CB 2.678 43.526 40.800 0.080 0.000 1.475 18 D HN 0.251 nan 8.370 nan 0.000 0.474 19 V N 2.349 122.274 119.914 0.019 0.000 2.432 19 V HA 0.295 4.415 4.120 0.001 0.000 0.275 19 V C 0.543 176.581 176.094 -0.094 0.000 1.043 19 V CA -0.565 61.640 62.300 -0.158 0.000 0.925 19 V CB 1.010 32.695 31.823 -0.230 0.000 0.985 19 V HN 0.377 nan 8.190 nan 0.000 0.466 20 I N 6.572 127.087 120.570 -0.093 0.000 2.291 20 I HA 0.418 4.588 4.170 0.001 0.000 0.292 20 I C 0.403 176.474 176.117 -0.077 0.000 1.064 20 I CA 0.318 61.584 61.300 -0.057 0.000 1.269 20 I CB 0.082 38.065 38.000 -0.027 0.000 1.418 20 I HN 0.874 nan 8.210 nan 0.000 0.485 21 E N 2.975 123.119 120.200 -0.093 0.000 2.447 21 E HA 0.340 4.690 4.350 0.001 0.000 0.279 21 E C -0.436 176.048 176.600 -0.193 0.000 1.053 21 E CA -0.679 55.640 56.400 -0.134 0.000 0.840 21 E CB 1.486 31.110 29.700 -0.127 0.000 1.409 21 E HN 0.355 nan 8.360 nan 0.000 0.461 22 T N -2.595 111.775 114.554 -0.306 0.000 2.990 22 T HA 0.029 4.380 4.350 0.001 0.000 0.249 22 T C 0.749 175.262 174.700 -0.310 0.000 1.039 22 T CA 0.232 61.988 62.100 -0.574 0.000 1.036 22 T CB 0.073 68.305 68.868 -1.061 0.000 0.994 22 T HN 0.369 nan 8.240 nan 0.000 0.489 23 Q N 2.594 122.282 119.800 -0.187 0.000 2.264 23 Q HA 0.008 4.348 4.340 0.001 0.000 0.296 23 Q C 0.176 176.166 176.000 -0.017 0.000 1.103 23 Q CA 0.632 56.383 55.803 -0.087 0.000 0.967 23 Q CB -0.327 28.364 28.738 -0.078 0.000 1.090 23 Q HN 0.358 nan 8.270 nan 0.000 0.379 24 Q N 1.435 121.260 119.800 0.041 0.000 2.468 24 Q HA -0.246 4.094 4.340 0.001 0.000 0.256 24 Q C -0.846 175.212 176.000 0.095 0.000 0.984 24 Q CA 1.085 56.932 55.803 0.073 0.000 1.110 24 Q CB -1.069 27.689 28.738 0.033 0.000 1.527 24 Q HN 0.645 nan 8.270 nan 0.000 0.535 25 R N 1.262 121.858 120.500 0.160 0.000 2.474 25 R HA 0.363 4.703 4.340 0.001 0.000 0.295 25 R C 0.066 176.516 176.300 0.250 0.000 0.980 25 R CA -0.785 55.414 56.100 0.166 0.000 0.934 25 R CB 0.671 31.071 30.300 0.168 0.000 1.101 25 R HN -0.036 nan 8.270 nan 0.000 0.469 26 D N 2.601 123.030 120.400 0.047 0.000 2.423 26 D HA 0.197 4.838 4.640 0.001 0.000 0.238 26 D C 0.116 176.357 176.300 -0.099 0.000 1.142 26 D CA 0.631 54.590 54.000 -0.069 0.000 0.884 26 D CB 0.330 41.042 40.800 -0.147 0.000 1.199 26 D HN 0.312 nan 8.370 nan 0.000 0.438 27 F N -0.993 118.733 119.950 -0.374 0.000 2.662 27 F HA 0.652 5.179 4.527 0.001 0.000 0.312 27 F C -1.560 173.942 175.800 -0.497 0.000 1.113 27 F CA -1.447 56.210 58.000 -0.571 0.000 0.951 27 F CB 0.834 39.132 39.000 -1.171 0.000 1.344 27 F HN -0.030 nan 8.300 nan 0.000 0.462 28 F N 0.615 120.544 119.950 -0.035 0.000 2.443 28 F HA 0.451 4.979 4.527 0.001 0.000 0.335 28 F C -0.056 175.760 175.800 0.026 0.000 1.104 28 F CA -0.883 57.063 58.000 -0.089 0.000 1.013 28 F CB 1.000 39.938 39.000 -0.103 0.000 1.136 28 F HN 0.493 nan 8.300 nan 0.000 0.470 29 H N 3.591 122.796 119.070 0.225 0.000 2.742 29 H HA 0.368 4.924 4.556 0.001 0.000 0.302 29 H C 0.054 175.463 175.328 0.134 0.000 1.069 29 H CA 0.102 56.273 56.048 0.205 0.000 1.446 29 H CB 0.425 30.268 29.762 0.135 0.000 1.462 29 H HN 0.269 nan 8.280 nan 0.000 0.499 36 E N 3.539 123.735 120.200 -0.007 0.000 2.092 36 E HA 0.434 4.784 4.350 0.001 0.000 0.271 36 E C -0.440 176.114 176.600 -0.077 0.000 0.919 36 E CA -0.714 55.606 56.400 -0.134 0.000 0.760 36 E CB 2.309 31.712 29.700 -0.495 0.000 1.106 36 E HN 0.476 nan 8.360 nan 0.000 0.408 37 R N 4.039 124.549 120.500 0.015 0.000 2.204 37 R HA 0.146 4.486 4.340 0.001 0.000 0.341 37 R C -1.099 175.228 176.300 0.045 0.000 1.035 37 R CA -0.449 55.718 56.100 0.112 0.000 0.887 37 R CB 0.239 30.678 30.300 0.232 0.000 1.114 37 R HN 0.500 nan 8.270 nan 0.000 0.473 38 Y N 5.765 126.143 120.300 0.130 0.000 2.627 38 Y HA 0.079 4.629 4.550 0.001 0.000 0.347 38 Y C 0.771 176.710 175.900 0.065 0.000 1.099 38 Y CA -0.450 57.700 58.100 0.084 0.000 1.408 38 Y CB -0.073 38.382 38.460 -0.008 0.000 1.247 38 Y HN 0.493 nan 8.280 nan 0.000 0.506 39 H N 1.092 120.179 119.070 0.029 0.000 2.607 39 H HA 0.111 4.667 4.556 0.001 0.000 0.367 39 H C -0.014 175.344 175.328 0.050 0.000 1.181 39 H CA -0.641 55.442 56.048 0.058 0.000 1.402 39 H CB 0.753 30.566 29.762 0.085 0.000 1.474 39 H HN 0.637 nan 8.280 nan 0.000 0.596 40 D N 1.578 122.045 120.400 0.113 0.000 2.740 40 D HA -0.186 4.454 4.640 0.001 0.000 0.231 40 D C 1.202 177.493 176.300 -0.015 0.000 1.194 40 D CA 0.586 54.616 54.000 0.050 0.000 0.673 40 D CB -1.371 39.476 40.800 0.079 0.000 0.995 40 D HN 0.603 nan 8.370 nan 0.000 0.411 41 L N -1.257 119.968 121.223 0.004 0.000 2.240 41 L HA 0.148 4.489 4.340 0.001 0.000 0.211 41 L C 1.294 178.174 176.870 0.017 0.000 1.106 41 L CA 1.247 56.085 54.840 -0.004 0.000 0.793 41 L CB -0.019 42.042 42.059 0.003 0.000 0.927 41 L HN 0.359 nan 8.230 nan 0.000 0.446 42 A N -0.091 122.749 122.820 0.034 0.000 2.589 42 A HA 0.599 4.919 4.320 0.001 0.000 0.296 42 A C -1.800 175.816 177.584 0.054 0.000 1.062 42 A CA -0.472 51.596 52.037 0.051 0.000 0.686 42 A CB 1.536 20.558 19.000 0.037 0.000 1.282 42 A HN -0.058 nan 8.150 nan 0.000 0.404 43 L N 2.336 123.600 121.223 0.069 0.000 2.287 43 L HA 0.687 5.028 4.340 0.001 0.000 0.287 43 L C -0.870 176.029 176.870 0.048 0.000 1.022 43 L CA -0.339 54.531 54.840 0.050 0.000 0.814 43 L CB 1.625 43.707 42.059 0.038 0.000 1.217 43 L HN 0.468 nan 8.230 nan 0.000 0.420 44 V N 5.022 124.954 119.914 0.029 0.000 2.406 44 V HA 0.366 4.487 4.120 0.001 0.000 0.272 44 V C 0.037 176.138 176.094 0.013 0.000 1.043 44 V CA -0.461 61.850 62.300 0.018 0.000 0.915 44 V CB 1.063 32.889 31.823 0.004 0.000 0.988 44 V HN 0.818 nan 8.190 nan 0.000 0.466 45 E N 5.516 125.724 120.200 0.014 0.000 2.182 45 E HA 0.484 4.834 4.350 0.001 0.000 0.258 45 E C -1.475 175.127 176.600 0.003 0.000 0.879 45 E CA -0.641 55.762 56.400 0.005 0.000 0.754 45 E CB 1.083 30.782 29.700 -0.001 0.000 1.162 45 E HN 0.485 nan 8.360 nan 0.000 0.419 46 I N 5.564 126.132 120.570 -0.003 0.000 2.433 46 I HA 0.355 4.525 4.170 0.001 0.000 0.292 46 I C -0.117 175.996 176.117 -0.006 0.000 1.001 46 I CA -0.778 60.518 61.300 -0.007 0.000 1.119 46 I CB 1.262 39.254 38.000 -0.014 0.000 1.289 46 I HN 0.602 nan 8.210 nan 0.000 0.438 47 L N 4.824 126.043 121.223 -0.005 0.000 2.344 47 L HA 0.422 4.762 4.340 0.001 0.000 0.272 47 L C 0.649 177.516 176.870 -0.005 0.000 1.035 47 L CA -0.692 54.145 54.840 -0.005 0.000 0.807 47 L CB 0.640 42.696 42.059 -0.004 0.000 1.237 47 L HN 0.620 nan 8.230 nan 0.000 0.442 48 E N 1.018 121.216 120.200 -0.005 0.000 2.360 48 E HA -0.271 4.079 4.350 0.001 0.000 0.238 48 E C -0.381 176.216 176.600 -0.005 0.000 1.186 48 E CA 0.512 56.910 56.400 -0.004 0.000 0.719 48 E CB -0.868 28.831 29.700 -0.003 0.000 1.236 48 E HN 0.519 nan 8.360 nan 0.000 0.386 49 Q N -0.317 119.480 119.800 -0.006 0.000 2.518 49 Q HA 0.095 4.435 4.340 0.001 0.000 0.254 49 Q C -1.380 174.616 176.000 -0.006 0.000 0.962 49 Q CA -0.551 55.248 55.803 -0.007 0.000 0.982 49 Q CB 1.139 29.872 28.738 -0.010 0.000 1.516 49 Q HN -0.004 nan 8.270 nan 0.000 0.426 50 D N 1.446 121.843 120.400 -0.005 0.000 2.325 50 D HA 0.188 4.828 4.640 0.001 0.000 0.225 50 D C -0.056 176.241 176.300 -0.004 0.000 1.096 50 D CA 0.521 54.519 54.000 -0.004 0.000 0.844 50 D CB -0.119 40.679 40.800 -0.003 0.000 0.925 50 D HN 0.529 nan 8.370 nan 0.000 0.513 51 C N -2.202 117.094 119.300 -0.007 0.000 3.173 51 C HA 0.792 5.252 4.460 0.001 0.000 0.310 51 C C -0.116 174.867 174.990 -0.012 0.000 1.306 51 C CA -0.771 58.243 59.018 -0.007 0.000 1.426 51 C CB 1.542 29.279 27.740 -0.006 0.000 1.800 51 C HN -0.010 nan 8.230 nan 0.000 0.470 52 T N 2.857 117.403 114.554 -0.013 0.000 2.888 52 T HA 0.670 5.020 4.350 0.001 0.000 0.284 52 T C -0.653 174.035 174.700 -0.021 0.000 1.017 52 T CA -0.442 61.646 62.100 -0.020 0.000 1.022 52 T CB 1.200 70.057 68.868 -0.019 0.000 1.013 52 T HN 0.611 nan 8.240 nan 0.000 0.465 53 L N 2.880 124.085 121.223 -0.029 0.000 2.329 53 L HA 0.585 4.925 4.340 0.001 0.000 0.279 53 L C -0.194 176.659 176.870 -0.029 0.000 1.014 53 L CA -0.584 54.241 54.840 -0.025 0.000 0.814 53 L CB 1.494 43.539 42.059 -0.024 0.000 1.257 53 L HN 0.632 nan 8.230 nan 0.000 0.424 54 I N 2.349 122.910 120.570 -0.016 0.000 2.354 54 I HA 0.410 4.580 4.170 0.001 0.000 0.292 54 I C 0.235 176.352 176.117 0.000 0.000 0.989 54 I CA -0.003 61.290 61.300 -0.012 0.000 1.188 54 I CB 1.835 39.832 38.000 -0.005 0.000 1.342 54 I HN 0.722 nan 8.210 nan 0.000 0.457 55 S N 6.302 122.007 115.700 0.009 0.000 2.685 55 S HA 0.746 5.216 4.470 0.001 0.000 0.282 55 S C -0.868 173.766 174.600 0.057 0.000 1.159 55 S CA -0.871 57.347 58.200 0.031 0.000 0.833 55 S CB 2.105 65.326 63.200 0.035 0.000 1.151 55 S HN 0.417 nan 8.310 nan 0.000 0.485 56 I N 1.475 122.088 120.570 0.072 0.000 2.466 56 I HA 0.396 4.566 4.170 0.001 0.000 0.289 56 I C -1.011 175.181 176.117 0.125 0.000 1.026 56 I CA -0.631 60.727 61.300 0.097 0.000 1.078 56 I CB 1.937 39.972 38.000 0.059 0.000 1.249 56 I HN 0.582 nan 8.210 nan 0.000 0.429 57 N N 6.121 124.939 118.700 0.196 0.000 2.469 57 N HA 0.268 5.008 4.740 0.001 0.000 0.253 57 N C -0.662 174.972 175.510 0.208 0.000 0.970 57 N CA -0.529 52.639 53.050 0.198 0.000 0.940 57 N CB 2.183 40.814 38.487 0.239 0.000 1.128 57 N HN 0.495 nan 8.380 nan 0.000 0.503 58 R N 2.128 122.707 120.500 0.132 0.000 2.205 58 R HA 0.444 4.785 4.340 0.001 0.000 0.342 58 R C -0.813 175.562 176.300 0.125 0.000 1.058 58 R CA -0.392 55.768 56.100 0.101 0.000 0.904 58 R CB 0.242 30.575 30.300 0.055 0.000 1.089 58 R HN 0.499 nan 8.270 nan 0.000 0.471 59 A N 4.351 127.278 122.820 0.179 0.000 2.317 59 A HA 0.366 4.686 4.320 0.001 0.000 0.327 59 A C -0.664 177.016 177.584 0.160 0.000 1.178 59 A CA -0.830 51.319 52.037 0.187 0.000 0.817 59 A CB 1.288 20.441 19.000 0.254 0.000 1.189 59 A HN 0.672 nan 8.150 nan 0.000 0.489 60 Q N 1.917 121.801 119.800 0.139 0.000 2.306 60 Q HA 0.344 4.685 4.340 0.001 0.000 0.241 60 Q C -2.293 173.805 176.000 0.162 0.000 0.948 60 Q CA -1.717 54.155 55.803 0.115 0.000 0.886 60 Q CB 0.732 29.522 28.738 0.085 0.000 1.227 60 Q HN 0.562 nan 8.270 nan 0.000 0.457 61 P HA 0.138 nan 4.420 nan 0.000 0.274 61 P C -1.021 176.359 177.300 0.133 0.000 1.231 61 P CA -0.175 63.013 63.100 0.146 0.000 0.790 61 P CB 0.672 32.385 31.700 0.022 0.000 0.951 62 A N 2.489 125.424 122.820 0.191 0.000 2.386 62 A HA 0.186 4.507 4.320 0.001 0.000 0.248 62 A C 0.439 178.014 177.584 -0.016 0.000 1.082 62 A CA -0.266 51.801 52.037 0.049 0.000 0.789 62 A CB -0.561 18.383 19.000 -0.093 0.000 1.025 62 A HN 0.631 nan 8.150 nan 0.000 0.490 63 N N 0.967 119.645 118.700 -0.037 0.000 2.408 63 N HA 0.414 5.154 4.740 0.001 0.000 0.257 63 N C -0.833 174.654 175.510 -0.039 0.000 1.064 63 N CA -0.054 52.971 53.050 -0.041 0.000 0.952 63 N CB 0.060 38.532 38.487 -0.026 0.000 1.093 63 N HN 0.527 nan 8.380 nan 0.000 0.490 64 L N 3.994 125.188 121.223 -0.049 0.000 2.357 64 L HA 0.504 4.845 4.340 0.001 0.000 0.273 64 L C -1.380 175.485 176.870 -0.009 0.000 1.080 64 L CA -1.840 52.990 54.840 -0.017 0.000 0.803 64 L CB 0.694 42.724 42.059 -0.049 0.000 1.174 64 L HN 0.518 nan 8.230 nan 0.000 0.443 65 P HA 0.101 nan 4.420 nan 0.000 0.271 65 P C -0.830 176.494 177.300 0.039 0.000 1.220 65 P CA -0.295 62.836 63.100 0.052 0.000 0.768 65 P CB 1.225 32.954 31.700 0.048 0.000 0.848 66 L N 3.043 124.309 121.223 0.071 0.000 2.319 66 L HA 0.270 4.611 4.340 0.001 0.000 0.280 66 L C -0.116 176.742 176.870 -0.021 0.000 1.099 66 L CA 0.161 55.000 54.840 -0.002 0.000 0.828 66 L CB 0.721 42.778 42.059 -0.004 0.000 1.150 66 L HN 0.455 nan 8.230 nan 0.000 0.442 67 T N 6.096 120.619 114.554 -0.051 0.000 2.841 67 T HA 0.510 4.861 4.350 0.001 0.000 0.285 67 T C -0.388 174.278 174.700 -0.056 0.000 0.991 67 T CA -0.353 61.730 62.100 -0.030 0.000 0.966 67 T CB 1.297 70.178 68.868 0.021 0.000 0.962 67 T HN 0.515 nan 8.240 nan 0.000 0.438 68 I N 1.264 121.782 120.570 -0.087 0.000 2.648 68 I HA 0.755 4.925 4.170 0.001 0.000 0.304 68 I C 0.150 176.261 176.117 -0.011 0.000 1.009 68 I CA -1.049 60.170 61.300 -0.134 0.000 1.114 68 I CB 1.877 39.723 38.000 -0.257 0.000 1.293 68 I HN 0.812 nan 8.210 nan 0.000 0.449 69 H N 0.981 120.083 119.070 0.052 0.000 3.297 69 H HA 0.481 5.038 4.556 0.001 0.000 0.254 69 H C -0.831 174.502 175.328 0.009 0.000 1.192 69 H CA -0.331 55.726 56.048 0.014 0.000 1.058 69 H CB 0.000 29.763 29.762 0.002 0.000 1.777 69 H HN 0.778 nan 8.280 nan 0.000 0.696 70 E N 0.641 120.798 120.200 -0.073 0.000 2.401 70 E HA 0.510 4.860 4.350 0.001 0.000 0.280 70 E C -1.811 174.764 176.600 -0.042 0.000 1.039 70 E CA -1.134 55.235 56.400 -0.050 0.000 0.814 70 E CB 1.786 31.466 29.700 -0.032 0.000 1.275 70 E HN 0.123 nan 8.360 nan 0.000 0.448 71 L N 0.762 121.952 121.223 -0.055 0.000 2.350 71 L HA 0.569 4.909 4.340 0.001 0.000 0.260 71 L C -0.551 176.380 176.870 0.103 0.000 1.015 71 L CA -0.921 53.924 54.840 0.009 0.000 0.821 71 L CB 2.194 44.286 42.059 0.054 0.000 1.370 71 L HN 0.784 nan 8.230 nan 0.000 0.416 72 E N 1.267 121.447 120.200 -0.033 0.000 2.299 72 E HA 0.801 5.152 4.350 0.001 0.000 0.265 72 E C -1.211 175.129 176.600 -0.433 0.000 0.911 72 E CA -1.104 55.209 56.400 -0.146 0.000 0.789 72 E CB 2.636 32.137 29.700 -0.333 0.000 1.246 72 E HN 0.608 nan 8.360 nan 0.000 0.427 73 R N 0.346 120.493 120.500 -0.588 0.000 2.707 73 R HA 0.443 4.784 4.340 0.001 0.000 0.272 73 R C -1.288 174.629 176.300 -0.637 0.000 1.011 73 R CA -0.967 54.676 56.100 -0.762 0.000 0.893 73 R CB 1.311 30.937 30.300 -1.124 0.000 1.233 73 R HN 0.579 nan 8.270 nan 0.000 0.464 74 H N 1.774 120.774 119.070 -0.117 0.000 2.718 74 H HA 0.241 4.798 4.556 0.001 0.000 0.295 74 H C -2.148 173.130 175.328 -0.083 0.000 1.051 74 H CA -2.359 53.652 56.048 -0.061 0.000 1.260 74 H CB 1.765 31.541 29.762 0.023 0.000 1.403 74 H HN 0.462 nan 8.280 nan 0.000 0.488 75 P HA -0.034 nan 4.420 nan 0.000 0.221 75 P C 1.239 178.540 177.300 0.001 0.000 1.150 75 P CA 0.778 63.853 63.100 -0.040 0.000 0.800 75 P CB 0.501 32.167 31.700 -0.057 0.000 0.787 76 L N -2.367 118.872 121.223 0.027 0.000 2.592 76 L HA 0.378 4.719 4.340 0.001 0.000 0.227 76 L C 0.974 177.855 176.870 0.018 0.000 1.127 76 L CA -0.189 54.661 54.840 0.016 0.000 0.884 76 L CB -0.333 41.732 42.059 0.010 0.000 1.065 76 L HN 0.010 nan 8.230 nan 0.000 0.457 77 G N -0.646 108.180 108.800 0.044 0.000 2.387 77 G HA2 0.290 4.250 3.960 0.001 0.000 0.294 77 G HA3 0.290 4.250 3.960 0.001 0.000 0.294 77 G C -0.631 174.315 174.900 0.077 0.000 1.509 77 G CA -0.417 44.704 45.100 0.035 0.000 0.806 77 G HN -0.088 nan 8.290 nan 0.000 0.546 78 T N -1.817 112.773 114.554 0.061 0.000 2.766 78 T HA 0.607 4.958 4.350 0.001 0.000 0.295 78 T C 0.091 174.820 174.700 0.049 0.000 1.024 78 T CA -0.182 61.974 62.100 0.095 0.000 1.018 78 T CB 1.817 70.733 68.868 0.081 0.000 1.002 78 T HN 0.786 nan 8.240 nan 0.000 0.532 79 Q N -0.153 119.688 119.800 0.068 0.000 2.263 79 Q HA 0.562 4.903 4.340 0.001 0.000 0.262 79 Q C -1.742 174.152 176.000 -0.175 0.000 0.984 79 Q CA -0.838 54.921 55.803 -0.074 0.000 0.813 79 Q CB 1.615 30.381 28.738 0.046 0.000 1.299 79 Q HN 1.055 nan 8.270 nan 0.000 0.428 80 A N 3.889 126.501 122.820 -0.346 0.000 2.337 80 A HA 0.857 5.178 4.320 0.001 0.000 0.329 80 A C -1.488 175.794 177.584 -0.504 0.000 1.146 80 A CA -0.395 51.459 52.037 -0.305 0.000 0.800 80 A CB 0.629 19.543 19.000 -0.142 0.000 1.220 80 A HN 0.671 nan 8.150 nan 0.000 0.472 81 F N 1.408 121.346 119.950 -0.020 0.000 2.536 81 F HA 0.578 5.106 4.527 0.001 0.000 0.322 81 F C -0.640 175.182 175.800 0.036 0.000 1.144 81 F CA -0.338 57.651 58.000 -0.018 0.000 0.924 81 F CB 2.172 41.060 39.000 -0.187 0.000 1.181 81 F HN 0.287 nan 8.300 nan 0.000 0.438 82 I N 5.610 126.333 120.570 0.255 0.000 2.468 82 I HA 0.377 4.547 4.170 0.001 0.000 0.285 82 I C -2.217 173.932 176.117 0.054 0.000 1.039 82 I CA -2.132 59.255 61.300 0.145 0.000 1.074 82 I CB 1.660 39.703 38.000 0.071 0.000 1.228 82 I HN 0.244 nan 8.210 nan 0.000 0.436 86 G N 1.585 110.352 108.800 -0.054 0.000 2.179 86 G HA2 -0.317 3.643 3.960 0.001 0.000 0.257 86 G HA3 -0.317 3.643 3.960 0.001 0.000 0.257 86 G C -0.161 174.741 174.900 0.004 0.000 1.010 86 G CA 0.722 45.808 45.100 -0.023 0.000 0.736 86 G HN 0.342 nan 8.290 nan 0.000 0.513 87 E N -0.770 119.422 120.200 -0.014 0.000 2.383 87 E HA 0.494 4.844 4.350 0.001 0.000 0.264 87 E C 0.702 177.404 176.600 0.170 0.000 1.050 87 E CA -0.477 55.948 56.400 0.042 0.000 0.896 87 E CB 1.436 31.113 29.700 -0.038 0.000 0.982 87 E HN 0.146 nan 8.360 nan 0.000 0.424 88 V N 3.955 124.005 119.914 0.226 0.000 2.649 88 V HA 0.390 4.511 4.120 0.001 0.000 0.292 88 V C -0.259 176.082 176.094 0.412 0.000 1.055 88 V CA 0.014 62.465 62.300 0.251 0.000 1.023 88 V CB -0.249 31.699 31.823 0.208 0.000 0.992 88 V HN 0.621 nan 8.190 nan 0.000 0.480 89 F N 2.918 122.897 119.950 0.049 0.000 2.692 89 F HA 0.902 5.430 4.527 0.001 0.000 0.320 89 F C -1.122 174.614 175.800 -0.107 0.000 1.123 89 F CA -1.185 56.857 58.000 0.071 0.000 0.961 89 F CB 1.748 40.892 39.000 0.239 0.000 1.383 89 F HN 0.176 nan 8.300 nan 0.000 0.483 90 V N 2.256 122.126 119.914 -0.073 0.000 2.628 90 V HA 0.751 4.872 4.120 0.001 0.000 0.306 90 V C -0.534 175.466 176.094 -0.158 0.000 1.045 90 V CA -0.632 61.569 62.300 -0.165 0.000 0.905 90 V CB 1.607 33.501 31.823 0.118 0.000 0.997 90 V HN 0.930 nan 8.190 nan 0.000 0.436 91 V N 2.327 122.200 119.914 -0.068 0.000 2.962 91 V HA 0.904 5.025 4.120 0.001 0.000 0.313 91 V C -0.916 175.294 176.094 0.194 0.000 1.099 91 V CA -0.768 61.605 62.300 0.123 0.000 0.971 91 V CB 2.087 34.019 31.823 0.182 0.000 1.028 91 V HN 0.514 nan 8.190 nan 0.000 0.430 92 V N 3.632 123.707 119.914 0.268 0.000 2.577 92 V HA 0.802 4.923 4.120 0.001 0.000 0.303 92 V C -0.155 176.068 176.094 0.215 0.000 1.042 92 V CA -0.147 62.252 62.300 0.165 0.000 0.872 92 V CB 1.645 33.545 31.823 0.128 0.000 0.998 92 V HN 1.243 nan 8.190 nan 0.000 0.423 93 V N 1.360 121.329 119.914 0.092 0.000 3.040 93 V HA 1.116 5.236 4.120 0.001 0.000 0.312 93 V C -0.328 175.766 176.094 0.001 0.000 1.115 93 V CA -0.798 61.542 62.300 0.068 0.000 0.998 93 V CB 1.858 33.632 31.823 -0.082 0.000 1.042 93 V HN 1.499 nan 8.190 nan 0.000 0.433 94 A N 2.205 125.169 122.820 0.239 0.000 2.594 94 A HA 0.812 5.132 4.320 0.001 0.000 0.296 94 A C -1.225 176.668 177.584 0.514 0.000 1.061 94 A CA -0.686 51.551 52.037 0.334 0.000 0.689 94 A CB 1.330 20.425 19.000 0.158 0.000 1.280 94 A HN 1.008 nan 8.150 nan 0.000 0.406 95 L N 0.797 122.285 121.223 0.441 0.000 2.635 95 L HA 0.880 5.220 4.340 0.001 0.000 0.250 95 L C 0.880 177.984 176.870 0.390 0.000 1.117 95 L CA -0.212 54.840 54.840 0.354 0.000 0.834 95 L CB 1.359 43.515 42.059 0.162 0.000 1.544 95 L HN 1.559 nan 8.230 nan 0.000 0.511 96 G N 0.093 109.080 108.800 0.311 0.000 3.162 96 G HA2 -0.071 3.890 3.960 0.001 0.000 0.599 96 G HA3 -0.071 3.890 3.960 0.001 0.000 0.599 96 G C -0.764 174.352 174.900 0.360 0.000 1.335 96 G CA -0.633 44.653 45.100 0.309 0.000 1.091 96 G HN 0.638 nan 8.290 nan 0.000 0.570 97 D N 0.571 121.092 120.400 0.202 0.000 2.194 97 D HA 0.076 4.716 4.640 0.001 0.000 0.204 97 D C 1.757 178.165 176.300 0.180 0.000 0.964 97 D CA 1.541 55.629 54.000 0.147 0.000 0.846 97 D CB 0.413 41.261 40.800 0.081 0.000 0.962 97 D HN 0.471 nan 8.370 nan 0.000 0.490 98 D N -0.796 119.720 120.400 0.194 0.000 2.735 98 D HA 0.108 4.749 4.640 0.001 0.000 0.267 98 D C -0.022 176.440 176.300 0.269 0.000 1.081 98 D CA 0.705 54.813 54.000 0.181 0.000 0.980 98 D CB 0.551 41.411 40.800 0.100 0.000 1.129 98 D HN -0.097 nan 8.370 nan 0.000 0.459 99 K N -0.536 119.959 120.400 0.158 0.000 2.400 99 K HA 0.511 4.831 4.320 0.001 0.000 0.246 99 K C -2.673 173.805 176.600 -0.203 0.000 0.995 99 K CA -2.163 54.096 56.287 -0.048 0.000 0.840 99 K CB 2.002 34.437 32.500 -0.108 0.000 1.293 99 K HN -0.134 nan 8.250 nan 0.000 0.445 100 P HA -0.076 nan 4.420 nan 0.000 0.263 100 P C -1.070 176.100 177.300 -0.215 0.000 1.195 100 P CA 0.221 62.930 63.100 -0.652 0.000 0.762 100 P CB 0.296 31.512 31.700 -0.807 0.000 0.799 101 D N 3.747 124.117 120.400 -0.050 0.000 2.422 101 D HA 0.050 4.691 4.640 0.001 0.000 0.227 101 D C 1.185 177.485 176.300 -0.000 0.000 1.190 101 D CA -0.006 53.994 54.000 0.001 0.000 0.905 101 D CB 0.177 41.013 40.800 0.059 0.000 1.034 101 D HN 0.236 nan 8.370 nan 0.000 0.507 102 L N 2.237 123.440 121.223 -0.033 0.000 2.263 102 L HA -0.188 4.152 4.340 0.001 0.000 0.216 102 L C 2.017 178.886 176.870 -0.003 0.000 1.111 102 L CA 0.760 55.582 54.840 -0.030 0.000 0.773 102 L CB -0.360 41.672 42.059 -0.044 0.000 0.906 102 L HN 0.285 nan 8.230 nan 0.000 0.439 103 S N -1.146 114.562 115.700 0.013 0.000 2.555 103 S HA -0.084 4.387 4.470 0.001 0.000 0.230 103 S C 1.752 176.387 174.600 0.058 0.000 0.978 103 S CA 1.350 59.565 58.200 0.025 0.000 0.934 103 S CB -0.275 62.939 63.200 0.023 0.000 0.766 103 S HN 0.664 nan 8.310 nan 0.000 0.533 104 T N -1.136 113.472 114.554 0.090 0.000 3.044 104 T HA 0.339 4.690 4.350 0.001 0.000 0.260 104 T C 0.207 175.022 174.700 0.192 0.000 1.019 104 T CA -0.465 61.749 62.100 0.190 0.000 0.921 104 T CB -0.259 68.751 68.868 0.237 0.000 1.053 104 T HN 0.124 nan 8.240 nan 0.000 0.533 105 L N 2.919 124.179 121.223 0.062 0.000 2.410 105 L HA 0.506 4.847 4.340 0.001 0.000 0.273 105 L C -0.136 176.672 176.870 -0.104 0.000 1.144 105 L CA 0.214 55.043 54.840 -0.019 0.000 0.863 105 L CB -0.077 41.955 42.059 -0.046 0.000 1.140 105 L HN 0.216 nan 8.230 nan 0.000 0.463 106 R N 3.858 124.228 120.500 -0.216 0.000 2.740 106 R HA 0.856 5.196 4.340 0.001 0.000 0.273 106 R C -1.472 174.523 176.300 -0.508 0.000 0.998 106 R CA -0.850 55.002 56.100 -0.415 0.000 0.900 106 R CB 1.855 31.849 30.300 -0.511 0.000 1.223 106 R HN 0.711 nan 8.270 nan 0.000 0.466 107 A N 2.145 124.558 122.820 -0.678 0.000 2.355 107 A HA 0.847 5.167 4.320 0.001 0.000 0.317 107 A C -1.406 175.711 177.584 -0.777 0.000 1.094 107 A CA -0.461 51.263 52.037 -0.522 0.000 0.764 107 A CB 0.775 19.551 19.000 -0.374 0.000 1.230 107 A HN 0.489 nan 8.150 nan 0.000 0.448 108 F N 0.584 120.439 119.950 -0.159 0.000 2.588 108 F HA 0.656 5.184 4.527 0.001 0.000 0.314 108 F C -0.232 175.406 175.800 -0.271 0.000 1.069 108 F CA -0.674 57.205 58.000 -0.202 0.000 0.931 108 F CB 2.228 41.108 39.000 -0.200 0.000 1.260 108 F HN 0.530 nan 8.300 nan 0.000 0.465 109 I N 1.998 122.527 120.570 -0.068 0.000 2.436 109 I HA 0.457 4.628 4.170 0.001 0.000 0.289 109 I C 0.023 175.999 176.117 -0.235 0.000 1.010 109 I CA -0.268 60.904 61.300 -0.213 0.000 1.098 109 I CB 1.562 39.448 38.000 -0.191 0.000 1.266 109 I HN 0.787 nan 8.210 nan 0.000 0.434 110 T N 2.551 116.887 114.554 -0.362 0.000 2.754 110 T HA 0.191 4.542 4.350 0.001 0.000 0.286 110 T C 0.695 175.302 174.700 -0.154 0.000 0.997 110 T CA -0.182 61.731 62.100 -0.311 0.000 0.982 110 T CB 0.681 69.292 68.868 -0.428 0.000 1.027 110 T HN 0.745 nan 8.240 nan 0.000 0.529 111 N N -1.114 117.520 118.700 -0.110 0.000 2.230 111 N HA 0.294 5.034 4.740 0.001 0.000 0.202 111 N C 1.347 176.847 175.510 -0.016 0.000 1.119 111 N CA 0.259 53.277 53.050 -0.052 0.000 0.851 111 N CB 0.051 38.504 38.487 -0.056 0.000 0.990 111 N HN 1.227 nan 8.380 nan 0.000 0.497 112 G N 0.114 108.918 108.800 0.006 0.000 2.217 112 G HA2 -0.253 3.707 3.960 0.001 0.000 0.246 112 G HA3 -0.253 3.707 3.960 0.001 0.000 0.246 112 G C 0.351 175.261 174.900 0.017 0.000 0.990 112 G CA 0.253 45.377 45.100 0.039 0.000 0.627 112 G HN 0.377 nan 8.290 nan 0.000 0.522 113 E N 0.503 120.694 120.200 -0.015 0.000 2.624 113 E HA 0.205 4.555 4.350 0.001 0.000 0.210 113 E C 0.582 177.154 176.600 -0.046 0.000 0.997 113 E CA 0.227 56.603 56.400 -0.039 0.000 0.999 113 E CB 0.587 30.247 29.700 -0.066 0.000 1.040 113 E HN 0.748 nan 8.360 nan 0.000 0.469 114 Q N -0.303 119.489 119.800 -0.015 0.000 2.394 114 Q HA 0.680 5.021 4.340 0.001 0.000 0.273 114 Q C -0.104 175.960 176.000 0.106 0.000 1.089 114 Q CA -0.797 54.987 55.803 -0.031 0.000 0.812 114 Q CB 2.488 31.142 28.738 -0.141 0.000 1.353 114 Q HN 0.095 nan 8.270 nan 0.000 0.438 115 G N 0.037 108.878 108.800 0.068 0.000 2.685 115 G HA2 0.753 4.714 3.960 0.001 0.000 0.298 115 G HA3 0.753 4.714 3.960 0.001 0.000 0.298 115 G C -1.046 173.871 174.900 0.029 0.000 1.277 115 G CA -0.667 44.544 45.100 0.184 0.000 0.986 115 G HN 0.515 nan 8.290 nan 0.000 0.487 116 V N -1.918 118.024 119.914 0.047 0.000 2.962 116 V HA 0.732 4.852 4.120 0.001 0.000 0.313 116 V C -0.794 175.205 176.094 -0.157 0.000 1.099 116 V CA -1.262 60.928 62.300 -0.184 0.000 0.971 116 V CB 2.051 33.600 31.823 -0.457 0.000 1.028 116 V HN 0.799 nan 8.190 nan 0.000 0.430 117 N N 1.652 120.278 118.700 -0.123 0.000 2.531 117 N HA 0.420 5.161 4.740 0.001 0.000 0.268 117 N C -1.716 173.751 175.510 -0.072 0.000 1.023 117 N CA -0.447 52.548 53.050 -0.093 0.000 0.896 117 N CB 1.340 39.825 38.487 -0.003 0.000 1.233 117 N HN 0.774 nan 8.380 nan 0.000 0.512 118 Y N 2.142 122.476 120.300 0.057 0.000 2.442 118 Y HA 0.112 4.662 4.550 0.000 0.000 0.330 118 Y C 1.146 177.068 175.900 0.037 0.000 1.129 118 Y CA 0.019 58.116 58.100 -0.005 0.000 1.365 118 Y CB 0.175 38.548 38.460 -0.145 0.000 1.233 118 Y HN 0.391 nan 8.280 nan 0.000 0.529 119 H N 1.639 120.793 119.070 0.141 0.000 2.836 119 H HA 0.093 4.650 4.556 0.001 0.000 0.368 119 H C 0.484 175.857 175.328 0.075 0.000 1.164 119 H CA -0.732 55.357 56.048 0.068 0.000 1.425 119 H CB 0.606 30.376 29.762 0.013 0.000 1.414 119 H HN 0.547 nan 8.280 nan 0.000 0.614 120 R N 1.441 122.044 120.500 0.171 0.000 2.640 120 R HA -0.159 4.181 4.340 0.001 0.000 0.270 120 R C 0.294 176.619 176.300 0.043 0.000 1.024 120 R CA 0.476 56.631 56.100 0.092 0.000 1.085 120 R CB 0.112 30.435 30.300 0.039 0.000 0.963 120 R HN 0.896 nan 8.270 nan 0.000 0.426 121 N N 1.042 119.733 118.700 -0.014 0.000 2.909 121 N HA -0.183 4.558 4.740 0.001 0.000 0.242 121 N C -1.369 174.005 175.510 -0.228 0.000 0.975 121 N CA 1.110 54.071 53.050 -0.150 0.000 0.921 121 N CB -0.569 37.849 38.487 -0.115 0.000 1.112 121 N HN 0.260 nan 8.380 nan 0.000 0.581 122 V N 0.916 120.789 119.914 -0.067 0.000 2.465 122 V HA 0.303 4.423 4.120 0.001 0.000 0.279 122 V C 0.585 176.690 176.094 0.019 0.000 1.045 122 V CA -0.471 61.841 62.300 0.021 0.000 0.938 122 V CB 0.426 32.359 31.823 0.183 0.000 0.986 122 V HN 0.183 nan 8.190 nan 0.000 0.467 123 W N 5.433 126.796 121.300 0.105 0.000 2.190 123 W HA 0.458 5.119 4.660 0.002 0.000 0.330 123 W C 0.606 177.158 176.519 0.054 0.000 1.299 123 W CA 0.172 57.524 57.345 0.012 0.000 1.215 123 W CB 0.216 29.675 29.460 -0.002 0.000 1.147 123 W HN 0.755 nan 8.180 nan 0.000 0.563 124 H N -0.601 118.500 119.070 0.053 0.000 2.981 124 H HA 0.274 4.830 4.556 0.001 0.000 0.327 124 H C -1.732 173.600 175.328 0.007 0.000 1.342 124 H CA -1.074 54.930 56.048 -0.074 0.000 1.123 124 H CB 0.828 30.226 29.762 -0.608 0.000 1.851 124 H HN 0.534 nan 8.280 nan 0.000 0.531 125 H N 1.092 120.208 119.070 0.076 0.000 2.511 125 H HA 0.342 4.899 4.556 0.001 0.000 0.346 125 H C -2.299 173.086 175.328 0.095 0.000 1.128 125 H CA -1.138 54.955 56.048 0.075 0.000 1.342 125 H CB 0.948 30.839 29.762 0.215 0.000 1.470 125 H HN 0.336 nan 8.280 nan 0.000 0.546 126 P HA -0.089 nan 4.420 nan 0.000 0.266 126 P C -0.822 176.552 177.300 0.123 0.000 1.193 126 P CA -0.289 62.743 63.100 -0.113 0.000 0.770 126 P CB 0.299 31.871 31.700 -0.214 0.000 0.836 127 L N 2.471 123.682 121.223 -0.019 0.000 2.485 127 L HA 0.482 4.823 4.340 0.001 0.000 0.275 127 L C -0.109 176.787 176.870 0.043 0.000 1.207 127 L CA -0.476 54.222 54.840 -0.237 0.000 0.855 127 L CB -1.503 40.120 42.059 -0.727 0.000 1.114 127 L HN 0.351 nan 8.230 nan 0.000 0.485 128 F N -0.853 119.063 119.950 -0.058 0.000 2.678 128 F HA 0.932 5.459 4.527 0.001 0.000 0.308 128 F C -0.322 175.580 175.800 0.170 0.000 1.118 128 F CA -1.028 57.020 58.000 0.081 0.000 0.959 128 F CB 0.678 39.768 39.000 0.150 0.000 1.305 128 F HN 0.834 nan 8.300 nan 0.000 0.443 129 A N 1.856 124.925 122.820 0.416 0.000 2.248 129 A HA 0.620 4.940 4.320 0.001 0.000 0.316 129 A C -1.719 176.195 177.584 0.549 0.000 1.101 129 A CA -0.628 51.670 52.037 0.435 0.000 0.875 129 A CB 1.071 20.265 19.000 0.324 0.000 1.207 129 A HN 1.035 nan 8.150 nan 0.000 0.504 130 W N 0.757 122.204 121.300 0.244 0.000 2.471 130 W HA 0.375 5.035 4.660 0.000 0.000 0.318 130 W C -0.394 176.176 176.519 0.084 0.000 1.034 130 W CA -0.429 57.024 57.345 0.181 0.000 1.224 130 W CB 1.321 30.887 29.460 0.178 0.000 1.335 130 W HN 0.957 nan 8.180 nan 0.000 0.452 131 Q N 1.850 121.354 119.800 -0.493 0.000 2.755 131 Q HA -0.292 4.048 4.340 0.001 0.000 0.190 131 Q C -0.371 175.513 176.000 -0.193 0.000 2.840 131 Q CA 1.915 57.430 55.803 -0.480 0.000 0.265 131 Q CB -1.043 27.355 28.738 -0.567 0.000 0.240 131 Q HN 0.715 nan 8.270 nan 0.000 0.447 132 R N -0.355 120.095 120.500 -0.083 0.000 2.837 132 R HA 0.698 5.038 4.340 0.001 0.000 0.271 132 R C -0.625 175.674 176.300 -0.001 0.000 0.993 132 R CA -0.319 55.755 56.100 -0.043 0.000 0.931 132 R CB 1.727 31.999 30.300 -0.048 0.000 1.206 132 R HN 0.085 nan 8.270 nan 0.000 0.474 133 V N 1.354 121.265 119.914 -0.005 0.000 2.617 133 V HA 0.182 4.302 4.120 0.001 0.000 0.304 133 V C -0.766 175.305 176.094 -0.038 0.000 1.040 133 V CA 1.067 63.371 62.300 0.007 0.000 1.149 133 V CB 0.419 32.242 31.823 0.001 0.000 0.914 133 V HN 0.762 nan 8.190 nan 0.000 0.487 134 T N 5.651 120.169 114.554 -0.060 0.000 2.886 134 T HA 0.400 4.751 4.350 0.001 0.000 0.292 134 T C -1.124 173.388 174.700 -0.313 0.000 1.012 134 T CA -0.518 61.425 62.100 -0.262 0.000 0.982 134 T CB 1.358 69.933 68.868 -0.489 0.000 1.018 134 T HN 0.741 nan 8.240 nan 0.000 0.451 135 D N 1.785 121.983 120.400 -0.336 0.000 2.249 135 D HA 0.423 5.063 4.640 0.001 0.000 0.246 135 D C -0.858 175.227 176.300 -0.359 0.000 1.114 135 D CA -0.110 53.768 54.000 -0.203 0.000 0.854 135 D CB 0.583 41.317 40.800 -0.111 0.000 1.132 135 D HN 0.311 nan 8.370 nan 0.000 0.461 136 F N 1.949 121.872 119.950 -0.045 0.000 2.402 136 F HA 0.237 4.764 4.527 0.000 0.000 0.355 136 F C 0.256 176.084 175.800 0.048 0.000 1.123 136 F CA -1.172 56.807 58.000 -0.034 0.000 1.021 136 F CB 1.138 40.118 39.000 -0.034 0.000 1.160 136 F HN 0.115 nan 8.300 nan 0.000 0.451 137 L N 4.074 125.396 121.223 0.164 0.000 2.462 137 L HA 0.309 4.649 4.340 0.001 0.000 0.272 137 L C -0.036 176.913 176.870 0.131 0.000 1.166 137 L CA 0.809 55.713 54.840 0.106 0.000 0.880 137 L CB 0.165 42.252 42.059 0.047 0.000 1.142 137 L HN 0.575 nan 8.230 nan 0.000 0.473 138 T N 6.608 121.208 114.554 0.077 0.000 2.829 138 T HA 0.608 4.959 4.350 0.001 0.000 0.280 138 T C -0.505 174.131 174.700 -0.106 0.000 0.999 138 T CA -0.341 61.728 62.100 -0.052 0.000 0.983 138 T CB 1.273 70.150 68.868 0.014 0.000 0.968 138 T HN 0.317 nan 8.240 nan 0.000 0.446 139 I N 4.979 125.434 120.570 -0.191 0.000 2.448 139 I HA 0.474 4.644 4.170 0.001 0.000 0.281 139 I C -0.595 175.424 176.117 -0.163 0.000 1.027 139 I CA -0.821 60.401 61.300 -0.130 0.000 1.111 139 I CB 0.957 38.904 38.000 -0.087 0.000 1.236 139 I HN 0.792 nan 8.210 nan 0.000 0.452 140 D N 4.422 124.743 120.400 -0.132 0.000 2.970 140 D HA 0.224 4.865 4.640 0.001 0.000 0.344 140 D C 0.629 176.871 176.300 -0.096 0.000 1.365 140 D CA -0.723 53.197 54.000 -0.134 0.000 0.910 140 D CB 1.062 41.737 40.800 -0.208 0.000 1.445 140 D HN 0.178 nan 8.370 nan 0.000 0.532 141 R N -0.193 120.245 120.500 -0.102 0.000 2.189 141 R HA 0.254 4.594 4.340 0.001 0.000 0.223 141 R C 1.007 177.270 176.300 -0.063 0.000 1.092 141 R CA 1.425 57.482 56.100 -0.071 0.000 0.989 141 R CB -0.815 29.444 30.300 -0.068 0.000 0.876 141 R HN 0.731 nan 8.270 nan 0.000 0.457 146 N N -1.375 117.348 118.700 0.039 0.000 2.738 146 N HA -0.170 4.571 4.740 0.001 0.000 0.249 146 N C -0.821 174.740 175.510 0.084 0.000 1.047 146 N CA 0.697 53.774 53.050 0.044 0.000 0.707 146 N CB -1.587 36.919 38.487 0.032 0.000 0.937 146 N HN 0.666 nan 8.380 nan 0.000 0.545 147 C N 1.285 120.631 119.300 0.076 0.000 2.442 147 C HA 0.302 4.763 4.460 0.001 0.000 0.335 147 C C -0.737 174.258 174.990 0.007 0.000 1.134 147 C CA -0.941 58.124 59.018 0.079 0.000 1.344 147 C CB 0.542 28.365 27.740 0.139 0.000 1.956 147 C HN 0.233 nan 8.230 nan 0.000 0.438 148 D N 3.423 123.789 120.400 -0.056 0.000 2.345 148 D HA 0.498 5.139 4.640 0.001 0.000 0.247 148 D C -0.346 176.011 176.300 0.095 0.000 1.108 148 D CA 0.258 54.258 54.000 0.002 0.000 0.894 148 D CB 1.711 42.473 40.800 -0.063 0.000 1.203 148 D HN 0.413 nan 8.370 nan 0.000 0.430 149 V N 2.579 122.598 119.914 0.175 0.000 2.577 149 V HA 0.325 4.446 4.120 0.001 0.000 0.303 149 V C -0.175 176.013 176.094 0.157 0.000 1.042 149 V CA -0.752 61.655 62.300 0.179 0.000 0.872 149 V CB 2.058 33.920 31.823 0.064 0.000 0.998 149 V HN 0.354 nan 8.190 nan 0.000 0.423 150 E N 1.903 122.148 120.200 0.076 0.000 2.288 150 E HA 0.527 4.877 4.350 0.001 0.000 0.268 150 E C -0.474 176.039 176.600 -0.146 0.000 0.885 150 E CA -0.416 55.916 56.400 -0.113 0.000 0.767 150 E CB 2.512 31.979 29.700 -0.387 0.000 1.220 150 E HN 0.766 nan 8.360 nan 0.000 0.427 151 S N 1.804 117.447 115.700 -0.096 0.000 2.601 151 S HA 0.704 5.175 4.470 0.001 0.000 0.271 151 S C 0.562 175.099 174.600 -0.104 0.000 1.305 151 S CA -0.659 57.509 58.200 -0.053 0.000 1.022 151 S CB 0.401 63.594 63.200 -0.011 0.000 0.940 151 S HN 0.474 nan 8.310 nan 0.000 0.525 152 I N -2.742 117.793 120.570 -0.060 0.000 2.969 152 I HA 0.653 4.823 4.170 0.001 0.000 0.307 152 I C -3.192 172.909 176.117 -0.027 0.000 1.149 152 I CA -3.277 57.976 61.300 -0.078 0.000 1.008 152 I CB 1.459 39.400 38.000 -0.099 0.000 1.232 152 I HN 0.322 nan 8.210 nan 0.000 0.435 153 P HA 0.035 nan 4.420 nan 0.000 0.266 153 P C -0.712 176.586 177.300 -0.003 0.000 1.195 153 P CA 0.018 63.105 63.100 -0.021 0.000 0.768 153 P CB 0.414 32.094 31.700 -0.032 0.000 0.838 154 E N 2.740 122.947 120.200 0.011 0.000 2.606 154 E HA -0.099 4.251 4.350 0.001 0.000 0.248 154 E C -0.328 176.272 176.600 -0.001 0.000 1.005 154 E CA 0.246 56.662 56.400 0.027 0.000 0.946 154 E CB 0.129 29.840 29.700 0.018 0.000 0.928 154 E HN 0.255 nan 8.360 nan 0.000 0.494 155 Q N 3.508 123.303 119.800 -0.009 0.000 2.282 155 Q HA 0.255 4.596 4.340 0.001 0.000 0.260 155 Q C -0.852 175.122 176.000 -0.043 0.000 0.964 155 Q CA -0.399 55.380 55.803 -0.040 0.000 0.880 155 Q CB 1.805 30.505 28.738 -0.062 0.000 1.286 155 Q HN 0.541 nan 8.270 nan 0.000 0.445 156 E N 2.516 122.689 120.200 -0.046 0.000 2.073 156 E HA 0.273 4.623 4.350 0.001 0.000 0.269 156 E C -0.689 175.876 176.600 -0.059 0.000 0.917 156 E CA -0.643 55.737 56.400 -0.034 0.000 0.757 156 E CB 0.909 30.600 29.700 -0.016 0.000 1.111 156 E HN 0.242 nan 8.360 nan 0.000 0.410 157 L N 3.102 124.291 121.223 -0.057 0.000 2.462 157 L HA 0.048 4.389 4.340 0.001 0.000 0.272 157 L C -0.334 176.477 176.870 -0.099 0.000 1.166 157 L CA 0.210 54.969 54.840 -0.135 0.000 0.880 157 L CB 0.148 42.167 42.059 -0.065 0.000 1.142 157 L HN 0.623 nan 8.230 nan 0.000 0.473 158 C N 3.849 122.987 119.300 -0.269 0.000 2.379 158 C HA 0.701 5.162 4.460 0.001 0.000 0.323 158 C C 0.219 175.014 174.990 -0.326 0.000 1.262 158 C CA -0.832 58.110 59.018 -0.127 0.000 1.581 158 C CB 0.407 28.100 27.740 -0.077 0.000 2.221 158 C HN 0.574 nan 8.230 nan 0.000 0.497 159 F N 0.967 120.929 119.950 0.021 0.000 2.656 159 F HA 0.752 5.279 4.527 0.001 0.000 0.394 159 F C 0.934 176.750 175.800 0.027 0.000 1.168 159 F CA -0.585 57.425 58.000 0.016 0.000 1.135 159 F CB -0.064 38.986 39.000 0.082 0.000 1.480 159 F HN 0.643 nan 8.300 nan 0.000 0.500 160 A N 0.000 122.988 122.820 0.280 0.000 2.254 160 A HA 0.000 4.320 4.320 0.001 0.000 0.244 160 A CA 0.000 52.131 52.037 0.157 0.000 0.836 160 A CB 0.000 19.078 19.000 0.130 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486