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 2ow8_1_f DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.411 176.300 0.185 0.000 2.045 5 D CA 0.000 54.059 54.000 0.099 0.000 0.868 5 D CB 0.000 40.837 40.800 0.062 0.000 0.688 6 F N 1.378 121.328 119.950 -0.001 0.000 2.399 6 F HA 0.466 4.993 4.527 0.000 0.000 0.328 6 F C 0.184 175.988 175.800 0.007 0.000 1.084 6 F CA -0.913 57.086 58.000 -0.001 0.000 1.053 6 F CB 1.812 40.807 39.000 -0.007 0.000 1.209 6 F HN -0.299 nan 8.300 nan 0.000 0.502 7 E N 3.787 123.768 120.200 -0.364 0.000 1.893 7 E HA 0.105 4.455 4.350 0.000 0.000 0.269 7 E C -1.347 174.916 176.600 -0.562 0.000 1.129 7 E CA -0.040 56.132 56.400 -0.379 0.000 0.904 7 E CB 0.151 29.690 29.700 -0.268 0.000 1.077 7 E HN 0.435 nan 8.360 nan 0.000 0.407 8 E N 3.765 123.785 120.200 -0.300 0.000 2.174 8 E HA 0.292 4.642 4.350 0.000 0.000 0.282 8 E C -0.391 176.139 176.600 -0.118 0.000 0.992 8 E CA -0.730 55.546 56.400 -0.206 0.000 0.803 8 E CB 1.392 31.055 29.700 -0.063 0.000 1.090 8 E HN 0.134 nan 8.360 nan 0.000 0.396 9 K N 3.713 124.051 120.400 -0.103 0.000 2.426 9 K HA 0.396 4.716 4.320 0.000 0.000 0.251 9 K C -1.288 175.293 176.600 -0.032 0.000 0.941 9 K CA -0.735 55.516 56.287 -0.061 0.000 0.808 9 K CB 2.061 34.522 32.500 -0.067 0.000 1.265 9 K HN 0.522 nan 8.250 nan 0.000 0.432 10 M N 5.850 125.437 119.600 -0.021 0.000 2.578 10 M HA 0.334 4.814 4.480 0.000 0.000 0.321 10 M C -0.303 175.989 176.300 -0.014 0.000 1.182 10 M CA -0.294 54.999 55.300 -0.012 0.000 0.965 10 M CB 1.436 34.031 32.600 -0.009 0.000 1.694 10 M HN 0.772 nan 8.290 nan 0.000 0.461 11 I N 2.766 123.329 120.570 -0.012 0.000 3.523 11 I HA 0.222 4.392 4.170 0.000 0.000 0.244 11 I C 0.100 176.209 176.117 -0.014 0.000 1.110 11 I CA 0.023 61.316 61.300 -0.012 0.000 1.517 11 I CB 0.409 38.405 38.000 -0.008 0.000 1.505 11 I HN 0.625 nan 8.210 nan 0.000 0.460 12 L N -1.371 119.842 121.223 -0.017 0.000 2.963 12 L HA 0.580 4.920 4.340 0.000 0.000 0.273 12 L C -1.134 175.727 176.870 -0.016 0.000 1.078 12 L CA -0.547 54.283 54.840 -0.016 0.000 0.970 12 L CB 1.617 43.669 42.059 -0.012 0.000 1.564 12 L HN 0.134 nan 8.230 nan 0.000 0.381 13 I N -0.237 120.330 120.570 -0.004 0.000 3.730 13 I HA 0.812 4.982 4.170 0.000 0.000 0.273 13 I C -1.047 175.105 176.117 0.058 0.000 1.166 13 I CA -0.947 60.367 61.300 0.023 0.000 1.156 13 I CB 2.024 40.032 38.000 0.013 0.000 1.385 13 I HN 0.888 nan 8.210 nan 0.000 0.486 14 R N 1.708 122.298 120.500 0.150 0.000 2.572 14 R HA 0.285 4.625 4.340 0.000 0.000 0.273 14 R C -1.532 174.920 176.300 0.253 0.000 1.168 14 R CA -0.649 55.537 56.100 0.143 0.000 1.021 14 R CB 0.767 31.092 30.300 0.041 0.000 1.249 14 R HN 0.465 nan 8.270 nan 0.000 0.423 15 R N 2.890 123.505 120.500 0.191 0.000 3.710 15 R HA 0.237 4.577 4.340 0.000 0.000 0.201 15 R C -0.760 175.387 176.300 -0.255 0.000 1.641 15 R CA 0.199 56.271 56.100 -0.047 0.000 1.390 15 R CB -0.446 29.953 30.300 0.164 0.000 1.341 15 R HN 0.597 nan 8.270 nan 0.000 0.728 16 T N 0.574 114.925 114.554 -0.338 0.000 2.909 16 T HA 0.722 5.072 4.350 0.000 0.000 0.289 16 T C -0.708 173.829 174.700 -0.270 0.000 1.005 16 T CA 0.114 62.081 62.100 -0.221 0.000 1.084 16 T CB 0.717 69.502 68.868 -0.139 0.000 0.975 16 T HN 0.603 nan 8.240 nan 0.000 0.509 17 A N 3.729 126.465 122.820 -0.140 0.000 2.566 17 A HA 0.857 5.177 4.320 0.000 0.000 0.292 17 A C -1.155 176.411 177.584 -0.029 0.000 1.112 17 A CA -0.999 50.995 52.037 -0.072 0.000 0.707 17 A CB 1.495 20.466 19.000 -0.047 0.000 1.302 17 A HN 0.801 nan 8.150 nan 0.000 0.409 18 R N 1.050 121.552 120.500 0.003 0.000 2.625 18 R HA 0.339 4.679 4.340 0.000 0.000 0.286 18 R C -0.568 175.733 176.300 0.001 0.000 1.406 18 R CA -0.192 55.903 56.100 -0.009 0.000 1.052 18 R CB 1.215 31.499 30.300 -0.028 0.000 1.203 18 R HN 0.858 nan 8.270 nan 0.000 0.502 19 M N 0.836 120.442 119.600 0.010 0.000 2.194 19 M HA 0.319 4.799 4.480 0.000 0.000 0.347 19 M C -0.510 175.789 176.300 -0.002 0.000 1.439 19 M CA -0.038 55.272 55.300 0.016 0.000 1.131 19 M CB 0.820 33.432 32.600 0.021 0.000 1.733 19 M HN 0.136 nan 8.290 nan 0.000 0.467 20 Q N 2.926 122.720 119.800 -0.010 0.000 2.199 20 Q HA 0.633 4.973 4.340 0.000 0.000 0.232 20 Q C -0.561 175.434 176.000 -0.008 0.000 0.969 20 Q CA -0.445 55.348 55.803 -0.016 0.000 0.925 20 Q CB 1.542 30.261 28.738 -0.032 0.000 1.198 20 Q HN 0.901 nan 8.270 nan 0.000 0.494 21 A N 0.368 123.183 122.820 -0.009 0.000 2.410 21 A HA 0.517 4.837 4.320 0.000 0.000 0.292 21 A C 1.032 178.613 177.584 -0.006 0.000 1.232 21 A CA 0.805 52.839 52.037 -0.005 0.000 0.893 21 A CB -0.989 18.008 19.000 -0.006 0.000 1.131 21 A HN 0.832 nan 8.150 nan 0.000 0.530 22 G N 2.499 111.299 108.800 -0.001 0.000 5.005 22 G HA2 -0.001 3.959 3.960 0.000 0.000 0.251 22 G HA3 -0.001 3.959 3.960 0.000 0.000 0.251 22 G C 0.834 175.733 174.900 -0.000 0.000 1.536 22 G CA 0.171 45.271 45.100 -0.000 0.000 1.060 22 G HN 1.933 nan 8.290 nan 0.000 0.683 23 G N 0.820 109.613 108.800 -0.013 0.000 2.367 23 G HA2 0.626 4.586 3.960 0.000 0.000 0.314 23 G HA3 0.626 4.586 3.960 0.000 0.000 0.314 23 G C -0.225 174.651 174.900 -0.039 0.000 1.130 23 G CA -0.358 44.727 45.100 -0.025 0.000 0.864 23 G HN 0.583 nan 8.290 nan 0.000 0.486 24 R N 0.868 121.338 120.500 -0.051 0.000 2.460 24 R HA 0.452 4.792 4.340 0.000 0.000 0.303 24 R C -0.761 175.374 176.300 -0.276 0.000 0.968 24 R CA -0.938 55.120 56.100 -0.070 0.000 0.889 24 R CB 2.041 32.383 30.300 0.070 0.000 1.123 24 R HN 0.313 nan 8.270 nan 0.000 0.455 25 R N 2.831 123.184 120.500 -0.245 0.000 2.335 25 R HA 0.236 4.576 4.340 0.000 0.000 0.302 25 R C -0.866 175.279 176.300 -0.258 0.000 1.147 25 R CA -0.278 55.612 56.100 -0.351 0.000 1.111 25 R CB 0.158 30.344 30.300 -0.189 0.000 1.122 25 R HN 0.370 nan 8.270 nan 0.000 0.557 26 F N -0.419 119.505 119.950 -0.044 0.000 2.377 26 F HA 0.794 5.321 4.527 0.000 0.000 0.335 26 F C 0.415 176.148 175.800 -0.111 0.000 1.099 26 F CA -1.394 56.541 58.000 -0.109 0.000 1.072 26 F CB 0.793 39.722 39.000 -0.118 0.000 1.417 26 F HN 0.229 nan 8.300 nan 0.000 0.495 27 R N -0.790 119.728 120.500 0.030 0.000 2.829 27 R HA 0.540 4.880 4.340 0.000 0.000 0.284 27 R C -2.617 173.466 176.300 -0.361 0.000 1.006 27 R CA -0.760 55.347 56.100 0.012 0.000 0.844 27 R CB 0.993 31.307 30.300 0.024 0.000 1.309 27 R HN 0.654 nan 8.270 nan 0.000 0.494 28 F N -0.270 119.717 119.950 0.061 0.000 2.596 28 F HA 0.576 5.103 4.527 0.000 0.000 0.311 28 F C 0.579 176.381 175.800 0.003 0.000 1.116 28 F CA -0.241 57.773 58.000 0.023 0.000 0.957 28 F CB 2.469 41.476 39.000 0.012 0.000 1.250 28 F HN 0.650 nan 8.300 nan 0.000 0.444 29 G N 0.625 109.508 108.800 0.137 0.000 2.557 29 G HA2 0.854 4.814 3.960 0.000 0.000 0.302 29 G HA3 0.854 4.814 3.960 0.000 0.000 0.302 29 G C -1.550 173.355 174.900 0.009 0.000 1.311 29 G CA -0.639 44.483 45.100 0.037 0.000 1.030 29 G HN 1.033 nan 8.290 nan 0.000 0.509 30 A N -0.768 122.004 122.820 -0.080 0.000 2.565 30 A HA 0.600 4.920 4.320 0.000 0.000 0.298 30 A C -1.674 175.819 177.584 -0.151 0.000 1.062 30 A CA -0.411 51.578 52.037 -0.080 0.000 0.723 30 A CB 1.366 20.351 19.000 -0.025 0.000 1.282 30 A HN 0.697 nan 8.150 nan 0.000 0.400 31 L N 2.484 123.640 121.223 -0.111 0.000 2.408 31 L HA 0.846 5.186 4.340 0.000 0.000 0.268 31 L C -0.518 176.333 176.870 -0.031 0.000 0.986 31 L CA -0.578 54.202 54.840 -0.101 0.000 0.820 31 L CB 1.735 43.723 42.059 -0.118 0.000 1.303 31 L HN 1.210 nan 8.230 nan 0.000 0.411 32 V N 1.481 121.395 119.914 -0.000 0.000 3.188 32 V HA 0.656 4.776 4.120 0.000 0.000 0.305 32 V C -1.240 174.870 176.094 0.028 0.000 1.232 32 V CA -0.865 61.442 62.300 0.011 0.000 1.043 32 V CB 2.215 34.045 31.823 0.011 0.000 1.068 32 V HN 0.424 nan 8.190 nan 0.000 0.439 33 V N 2.582 122.501 119.914 0.007 0.000 2.617 33 V HA 0.896 5.016 4.120 0.000 0.000 0.298 33 V C -0.375 175.693 176.094 -0.042 0.000 1.048 33 V CA 0.366 62.668 62.300 0.003 0.000 0.964 33 V CB 1.607 33.426 31.823 -0.006 0.000 1.004 33 V HN 1.766 nan 8.190 nan 0.000 0.466 34 V N 3.529 123.418 119.914 -0.042 0.000 2.969 34 V HA 1.091 5.211 4.120 0.000 0.000 0.304 34 V C -0.134 175.887 176.094 -0.121 0.000 1.192 34 V CA 0.247 62.436 62.300 -0.185 0.000 0.962 34 V CB 0.891 32.645 31.823 -0.114 0.000 1.045 34 V HN 1.470 nan 8.190 nan 0.000 0.428 35 G N 2.650 111.208 108.800 -0.402 0.000 2.356 35 G HA2 0.493 4.453 3.960 0.000 0.000 0.281 35 G HA3 0.493 4.453 3.960 0.000 0.000 0.281 35 G C -0.658 174.254 174.900 0.021 0.000 1.246 35 G CA 0.392 45.525 45.100 0.056 0.000 0.889 35 G HN 0.988 nan 8.290 nan 0.000 0.486 36 D N -1.618 118.886 120.400 0.173 0.000 2.454 36 D HA 0.155 4.795 4.640 0.000 0.000 0.219 36 D C 1.347 177.675 176.300 0.047 0.000 1.081 36 D CA 0.380 54.458 54.000 0.129 0.000 0.867 36 D CB 0.358 41.256 40.800 0.164 0.000 1.054 36 D HN 0.710 nan 8.370 nan 0.000 0.500 37 R N -1.488 119.035 120.500 0.038 0.000 3.224 37 R HA -0.162 4.178 4.340 0.000 0.000 0.473 37 R C 0.239 176.554 176.300 0.026 0.000 0.599 37 R CA 1.278 57.390 56.100 0.020 0.000 1.436 37 R CB -1.736 28.567 30.300 0.004 0.000 2.091 37 R HN 0.171 nan 8.270 nan 0.000 0.386 38 Q N -0.209 119.613 119.800 0.036 0.000 2.188 38 Q HA 0.354 4.694 4.340 0.000 0.000 0.212 38 Q C 1.116 177.134 176.000 0.030 0.000 0.846 38 Q CA 0.872 56.693 55.803 0.029 0.000 0.989 38 Q CB 1.663 30.418 28.738 0.028 0.000 1.114 38 Q HN 0.546 nan 8.270 nan 0.000 0.488 39 G N 0.398 109.220 108.800 0.037 0.000 2.909 39 G HA2 -0.241 3.719 3.960 0.000 0.000 0.198 39 G HA3 -0.241 3.719 3.960 0.000 0.000 0.198 39 G C 0.178 175.104 174.900 0.044 0.000 1.124 39 G CA -0.559 44.561 45.100 0.033 0.000 0.796 39 G HN 0.214 nan 8.290 nan 0.000 0.489 40 R N 1.627 122.161 120.500 0.056 0.000 2.586 40 R HA 0.386 4.726 4.340 0.000 0.000 0.346 40 R C -0.215 176.159 176.300 0.123 0.000 1.044 40 R CA 0.430 56.575 56.100 0.076 0.000 1.004 40 R CB -0.314 30.039 30.300 0.089 0.000 0.968 40 R HN 0.210 nan 8.270 nan 0.000 0.438 41 V N 2.365 122.336 119.914 0.095 0.000 3.166 41 V HA 0.862 4.982 4.120 0.000 0.000 0.317 41 V C 0.458 176.624 176.094 0.120 0.000 1.136 41 V CA -0.460 61.905 62.300 0.108 0.000 1.035 41 V CB 2.167 34.028 31.823 0.064 0.000 1.110 41 V HN 0.886 nan 8.190 nan 0.000 0.450 42 G N 1.372 110.247 108.800 0.124 0.000 2.433 42 G HA2 0.461 4.421 3.960 0.000 0.000 0.306 42 G HA3 0.461 4.421 3.960 0.000 0.000 0.306 42 G C -1.492 173.484 174.900 0.127 0.000 1.627 42 G CA -0.833 44.340 45.100 0.121 0.000 0.893 42 G HN 0.768 nan 8.290 nan 0.000 0.648 43 L N 0.632 121.923 121.223 0.113 0.000 2.397 43 L HA 0.819 5.159 4.340 0.000 0.000 0.271 43 L C 0.505 177.513 176.870 0.229 0.000 1.148 43 L CA -0.390 54.536 54.840 0.143 0.000 0.825 43 L CB 0.421 42.546 42.059 0.110 0.000 1.117 43 L HN 0.798 nan 8.230 nan 0.000 0.456 44 G N 3.186 112.112 108.800 0.211 0.000 2.415 44 G HA2 0.497 4.457 3.960 0.000 0.000 0.317 44 G HA3 0.497 4.457 3.960 0.000 0.000 0.317 44 G C -1.428 173.626 174.900 0.258 0.000 1.152 44 G CA -0.198 45.046 45.100 0.241 0.000 0.956 44 G HN 0.572 nan 8.290 nan 0.000 0.458 45 F N 2.885 122.935 119.950 0.166 0.000 2.507 45 F HA 0.767 5.294 4.527 0.000 0.000 0.328 45 F C 0.127 175.934 175.800 0.013 0.000 1.136 45 F CA -0.986 57.010 58.000 -0.007 0.000 0.930 45 F CB 2.169 40.949 39.000 -0.366 0.000 1.166 45 F HN 0.700 nan 8.300 nan 0.000 0.436 46 G N 5.080 113.938 108.800 0.098 0.000 2.732 46 G HA2 0.573 4.533 3.960 0.000 0.000 0.296 46 G HA3 0.573 4.533 3.960 0.000 0.000 0.296 46 G C -2.259 172.642 174.900 0.003 0.000 1.448 46 G CA -1.142 44.067 45.100 0.181 0.000 0.911 46 G HN 0.682 nan 8.290 nan 0.000 0.528 47 K N 0.092 120.543 120.400 0.085 0.000 2.670 47 K HA 0.717 5.037 4.320 0.000 0.000 0.274 47 K C -0.685 175.964 176.600 0.083 0.000 1.068 47 K CA -0.550 55.765 56.287 0.047 0.000 0.967 47 K CB 1.277 33.774 32.500 -0.005 0.000 1.297 47 K HN 1.392 nan 8.250 nan 0.000 0.477 48 A N 2.917 125.787 122.820 0.084 0.000 3.136 48 A HA 0.809 5.129 4.320 0.000 0.000 0.299 48 A C -2.713 174.941 177.584 0.117 0.000 1.197 48 A CA -0.871 51.218 52.037 0.087 0.000 0.640 48 A CB 0.736 19.779 19.000 0.071 0.000 1.440 48 A HN 0.505 nan 8.150 nan 0.000 0.614 49 P HA 0.161 nan 4.420 nan 0.000 0.258 49 P C -0.240 177.127 177.300 0.111 0.000 1.251 49 P CA -0.035 63.149 63.100 0.139 0.000 0.694 49 P CB -0.382 31.380 31.700 0.103 0.000 1.439 50 E N -0.215 120.033 120.200 0.081 0.000 3.490 50 E HA -0.081 4.269 4.350 0.000 0.000 0.232 50 E C 1.388 178.008 176.600 0.033 0.000 0.943 50 E CA -0.334 56.096 56.400 0.050 0.000 0.933 50 E CB -0.300 29.422 29.700 0.036 0.000 0.890 50 E HN -0.037 nan 8.360 nan 0.000 0.576 51 V N 5.928 125.850 119.914 0.014 0.000 2.222 51 V HA -0.317 3.803 4.120 0.000 0.000 0.252 51 V C -0.749 175.347 176.094 0.003 0.000 1.060 51 V CA 2.410 64.707 62.300 -0.005 0.000 1.027 51 V CB -1.493 30.303 31.823 -0.045 0.000 0.644 51 V HN 0.701 nan 8.190 nan 0.000 0.448 52 P HA -0.203 nan 4.420 nan 0.000 0.216 52 P C 1.745 179.050 177.300 0.009 0.000 1.151 52 P CA 1.824 64.926 63.100 0.003 0.000 0.953 52 P CB -0.177 31.525 31.700 0.003 0.000 0.789 53 L N -2.155 119.073 121.223 0.008 0.000 2.240 53 L HA 0.064 4.404 4.340 0.000 0.000 0.211 53 L C 2.402 179.280 176.870 0.013 0.000 1.106 53 L CA 1.558 56.399 54.840 0.002 0.000 0.793 53 L CB -2.408 39.647 42.059 -0.006 0.000 0.927 53 L HN -0.058 nan 8.230 nan 0.000 0.446 54 A N 1.161 123.996 122.820 0.025 0.000 1.903 54 A HA -0.255 4.065 4.320 0.000 0.000 0.219 54 A C 2.491 180.099 177.584 0.040 0.000 1.191 54 A CA 2.910 54.971 52.037 0.039 0.000 0.638 54 A CB -1.128 17.899 19.000 0.045 0.000 0.823 54 A HN 0.312 nan 8.150 nan 0.000 0.451 55 V N -1.815 118.118 119.914 0.032 0.000 2.233 55 V HA -0.337 3.783 4.120 0.000 0.000 0.247 55 V C 2.146 178.278 176.094 0.063 0.000 1.050 55 V CA 2.455 64.780 62.300 0.040 0.000 1.010 55 V CB -1.286 30.554 31.823 0.029 0.000 0.637 55 V HN 0.576 nan 8.190 nan 0.000 0.444 56 Q N 1.493 121.320 119.800 0.045 0.000 1.803 56 Q HA -0.291 4.049 4.340 0.000 0.000 0.292 56 Q C 2.352 178.386 176.000 0.055 0.000 1.038 56 Q CA 2.658 58.485 55.803 0.040 0.000 0.889 56 Q CB -1.265 27.455 28.738 -0.029 0.000 0.979 56 Q HN 0.839 nan 8.270 nan 0.000 0.415 57 K N 1.306 121.684 120.400 -0.037 0.000 2.304 57 K HA -0.181 4.139 4.320 0.000 0.000 0.204 57 K C 1.785 178.505 176.600 0.199 0.000 1.044 57 K CA 1.673 57.960 56.287 -0.000 0.000 0.932 57 K CB -0.420 32.074 32.500 -0.010 0.000 0.735 57 K HN 0.235 nan 8.250 nan 0.000 0.468 58 A N 1.249 124.173 122.820 0.174 0.000 1.841 58 A HA -0.083 4.237 4.320 0.000 0.000 0.216 58 A C 2.625 180.378 177.584 0.282 0.000 1.199 58 A CA 2.281 54.444 52.037 0.211 0.000 0.621 58 A CB -1.550 17.520 19.000 0.116 0.000 0.835 58 A HN 0.530 nan 8.150 nan 0.000 0.445 59 G N -2.145 106.805 108.800 0.251 0.000 2.475 59 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 59 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 59 G C 1.440 176.556 174.900 0.360 0.000 1.125 59 G CA 1.329 46.597 45.100 0.279 0.000 0.755 59 G HN 0.484 nan 8.290 nan 0.000 0.565 60 Y N -0.513 119.891 120.300 0.174 0.000 2.070 60 Y HA -0.137 4.413 4.550 0.000 0.000 0.280 60 Y C 2.496 178.490 175.900 0.156 0.000 1.148 60 Y CA 1.001 59.187 58.100 0.142 0.000 1.125 60 Y CB -1.020 37.510 38.460 0.116 0.000 0.975 60 Y HN 0.280 nan 8.280 nan 0.000 0.492 61 Y N 0.076 120.538 120.300 0.270 0.000 2.446 61 Y HA -0.260 4.290 4.550 0.000 0.000 0.287 61 Y C 2.143 178.135 175.900 0.152 0.000 1.159 61 Y CA 0.744 58.948 58.100 0.175 0.000 1.297 61 Y CB -0.470 38.113 38.460 0.204 0.000 0.974 61 Y HN 0.119 nan 8.280 nan 0.000 0.557 62 A N 0.097 123.129 122.820 0.353 0.000 1.831 62 A HA -0.079 4.241 4.320 0.000 0.000 0.213 62 A C 2.265 179.967 177.584 0.196 0.000 1.223 62 A CA 1.163 53.371 52.037 0.286 0.000 0.604 62 A CB -0.617 18.552 19.000 0.282 0.000 0.878 62 A HN 0.382 nan 8.150 nan 0.000 0.450 63 R N -0.730 119.879 120.500 0.182 0.000 2.174 63 R HA -0.185 4.155 4.340 0.000 0.000 0.253 63 R C 2.272 178.492 176.300 -0.134 0.000 1.165 63 R CA 1.614 57.709 56.100 -0.009 0.000 0.984 63 R CB -0.267 29.948 30.300 -0.142 0.000 0.873 63 R HN 0.356 nan 8.270 nan 0.000 0.456 64 R N 0.384 120.819 120.500 -0.109 0.000 2.040 64 R HA -0.013 4.327 4.340 0.000 0.000 0.219 64 R C 0.864 177.062 176.300 -0.169 0.000 1.216 64 R CA 0.584 56.580 56.100 -0.173 0.000 0.952 64 R CB -1.457 28.715 30.300 -0.214 0.000 0.833 64 R HN 0.057 nan 8.270 nan 0.000 0.456 65 N N 1.769 120.343 118.700 -0.210 0.000 2.484 65 N HA -0.037 4.703 4.740 0.000 0.000 0.295 65 N C -0.805 174.672 175.510 -0.054 0.000 1.240 65 N CA 0.210 53.164 53.050 -0.160 0.000 1.085 65 N CB 0.026 38.412 38.487 -0.169 0.000 1.465 65 N HN 0.031 nan 8.380 nan 0.000 0.496 66 M N 1.941 121.501 119.600 -0.066 0.000 2.318 66 M HA 0.373 4.853 4.480 0.000 0.000 0.347 66 M C -0.637 175.645 176.300 -0.030 0.000 1.175 66 M CA -0.947 54.334 55.300 -0.032 0.000 1.075 66 M CB 1.497 34.055 32.600 -0.071 0.000 1.614 66 M HN -0.081 nan 8.290 nan 0.000 0.456 67 V N 3.020 122.932 119.914 -0.003 0.000 2.482 67 V HA 0.338 4.458 4.120 0.000 0.000 0.295 67 V C -0.140 175.957 176.094 0.006 0.000 1.026 67 V CA -0.969 61.326 62.300 -0.008 0.000 0.856 67 V CB 1.834 33.652 31.823 -0.008 0.000 1.001 67 V HN 0.692 nan 8.190 nan 0.000 0.424 68 E N 3.474 123.671 120.200 -0.004 0.000 2.313 68 E HA 0.726 5.076 4.350 0.000 0.000 0.272 68 E C -0.434 176.169 176.600 0.004 0.000 1.038 68 E CA -0.223 56.179 56.400 0.002 0.000 0.863 68 E CB 2.509 32.203 29.700 -0.009 0.000 1.060 68 E HN 0.587 nan 8.360 nan 0.000 0.402 69 V N -0.844 119.077 119.914 0.011 0.000 3.232 69 V HA 0.339 4.459 4.120 0.000 0.000 0.303 69 V C -2.251 173.850 176.094 0.012 0.000 1.311 69 V CA -1.732 60.575 62.300 0.012 0.000 1.061 69 V CB 0.685 32.521 31.823 0.022 0.000 1.085 69 V HN 0.398 nan 8.190 nan 0.000 0.447 70 P HA 0.139 nan 4.420 nan 0.000 0.213 70 P C -0.598 176.711 177.300 0.016 0.000 1.090 70 P CA 0.504 63.609 63.100 0.009 0.000 0.875 70 P CB -0.156 31.549 31.700 0.008 0.000 0.553 71 L N -3.305 117.932 121.223 0.023 0.000 1.549 71 L HA -0.101 4.239 4.340 0.000 0.000 0.607 71 L C -0.235 176.646 176.870 0.020 0.000 1.001 71 L CA -0.563 54.291 54.840 0.024 0.000 1.284 71 L CB -1.211 40.861 42.059 0.021 0.000 2.119 71 L HN 0.179 nan 8.230 nan 0.000 1.058 72 Q N 2.432 122.246 119.800 0.023 0.000 2.387 72 Q HA 0.110 4.450 4.340 0.000 0.000 0.211 72 Q C 0.850 176.860 176.000 0.015 0.000 0.952 72 Q CA 1.024 56.838 55.803 0.019 0.000 0.957 72 Q CB -0.233 28.519 28.738 0.024 0.000 1.002 72 Q HN 0.645 nan 8.270 nan 0.000 0.502 73 N N -1.068 117.641 118.700 0.015 0.000 3.186 73 N HA -0.152 4.588 4.740 0.000 0.000 0.248 73 N C 0.289 175.807 175.510 0.014 0.000 1.108 73 N CA -0.014 53.044 53.050 0.013 0.000 0.674 73 N CB -1.202 37.291 38.487 0.011 0.000 1.073 73 N HN 0.494 nan 8.380 nan 0.000 0.571 74 G N -0.204 108.605 108.800 0.016 0.000 2.175 74 G HA2 -0.345 3.615 3.960 0.000 0.000 0.265 74 G HA3 -0.345 3.615 3.960 0.000 0.000 0.265 74 G C 0.076 174.986 174.900 0.016 0.000 0.979 74 G CA 1.226 46.336 45.100 0.015 0.000 0.663 74 G HN 1.264 nan 8.290 nan 0.000 0.533 75 T N -1.348 113.217 114.554 0.019 0.000 2.823 75 T HA 0.734 5.084 4.350 0.000 0.000 0.279 75 T C 0.584 175.301 174.700 0.027 0.000 0.998 75 T CA -0.967 61.145 62.100 0.020 0.000 0.994 75 T CB 2.241 71.120 68.868 0.017 0.000 0.960 75 T HN 0.369 nan 8.240 nan 0.000 0.448 76 I N 4.701 125.288 120.570 0.027 0.000 2.892 76 I HA 0.176 4.346 4.170 0.000 0.000 0.287 76 I C -1.303 174.846 176.117 0.054 0.000 1.205 76 I CA -1.409 59.913 61.300 0.038 0.000 1.409 76 I CB 0.935 38.948 38.000 0.022 0.000 1.367 76 I HN 0.641 nan 8.210 nan 0.000 0.597 77 P HA 0.164 nan 4.420 nan 0.000 0.308 77 P C -0.707 176.701 177.300 0.180 0.000 1.329 77 P CA -0.016 63.170 63.100 0.144 0.000 0.825 77 P CB 0.122 31.941 31.700 0.198 0.000 2.072 78 H N -0.206 118.869 119.070 0.008 0.000 2.935 78 H HA 0.130 4.686 4.556 0.000 0.000 0.376 78 H C -0.481 174.853 175.328 0.010 0.000 1.307 78 H CA 0.434 56.487 56.048 0.009 0.000 1.442 78 H CB -0.623 29.145 29.762 0.008 0.000 1.427 78 H HN 0.287 nan 8.280 nan 0.000 0.615 79 E N 1.549 121.705 120.200 -0.074 0.000 2.121 79 E HA 0.458 4.808 4.350 0.000 0.000 0.255 79 E C -0.155 176.350 176.600 -0.160 0.000 0.906 79 E CA -0.356 55.962 56.400 -0.137 0.000 0.745 79 E CB 0.646 30.320 29.700 -0.044 0.000 1.155 79 E HN 0.597 nan 8.360 nan 0.000 0.424 80 I N -0.988 119.418 120.570 -0.274 0.000 3.093 80 I HA 0.525 4.695 4.170 0.000 0.000 0.308 80 I C -1.279 174.764 176.117 -0.124 0.000 1.303 80 I CA -1.052 60.151 61.300 -0.162 0.000 0.975 80 I CB 2.209 40.151 38.000 -0.098 0.000 1.286 80 I HN 0.032 nan 8.210 nan 0.000 0.459 81 E N 2.353 122.526 120.200 -0.045 0.000 2.450 81 E HA 0.814 5.164 4.350 0.000 0.000 0.248 81 E C -1.317 175.295 176.600 0.020 0.000 0.930 81 E CA -0.952 55.440 56.400 -0.013 0.000 0.854 81 E CB 1.748 31.448 29.700 -0.000 0.000 1.355 81 E HN 0.460 nan 8.360 nan 0.000 0.402 82 V N 0.204 120.142 119.914 0.040 0.000 2.841 82 V HA 0.320 4.440 4.120 0.000 0.000 0.310 82 V C -0.846 175.301 176.094 0.089 0.000 1.090 82 V CA -0.847 61.492 62.300 0.065 0.000 0.930 82 V CB 1.936 33.804 31.823 0.075 0.000 1.014 82 V HN 0.602 nan 8.190 nan 0.000 0.425 83 E N 3.298 123.561 120.200 0.106 0.000 2.214 83 E HA 0.616 4.966 4.350 0.000 0.000 0.274 83 E C -1.871 174.889 176.600 0.267 0.000 0.977 83 E CA -0.459 56.024 56.400 0.139 0.000 0.827 83 E CB 1.792 31.557 29.700 0.109 0.000 1.130 83 E HN 0.515 nan 8.360 nan 0.000 0.394 84 F N 3.109 123.075 119.950 0.027 0.000 3.426 84 F HA 0.243 4.770 4.527 0.000 0.000 0.291 84 F C -0.110 175.697 175.800 0.012 0.000 0.844 84 F CA 0.689 58.705 58.000 0.026 0.000 1.567 84 F CB -0.418 38.608 39.000 0.043 0.000 1.722 84 F HN 0.758 nan 8.300 nan 0.000 0.868 85 G N 3.452 112.079 108.800 -0.288 0.000 2.559 85 G HA2 0.115 4.075 3.960 0.000 0.000 0.282 85 G HA3 0.115 4.075 3.960 0.000 0.000 0.282 85 G C 0.540 175.355 174.900 -0.141 0.000 1.177 85 G CA 0.388 45.299 45.100 -0.314 0.000 0.960 85 G HN 1.981 nan 8.290 nan 0.000 0.540 86 A N 0.232 122.975 122.820 -0.129 0.000 2.701 86 A HA 0.719 5.039 4.320 0.000 0.000 0.297 86 A C 0.630 178.195 177.584 -0.032 0.000 1.197 86 A CA 1.441 53.440 52.037 -0.064 0.000 0.963 86 A CB -0.315 18.647 19.000 -0.063 0.000 1.175 86 A HN 2.162 nan 8.150 nan 0.000 0.531 87 S N -0.058 115.637 115.700 -0.009 0.000 2.498 87 S HA 0.769 5.239 4.470 0.000 0.000 0.317 87 S C -0.764 173.883 174.600 0.079 0.000 1.090 87 S CA -0.593 57.636 58.200 0.047 0.000 1.089 87 S CB 1.558 64.814 63.200 0.095 0.000 0.997 87 S HN 0.359 nan 8.310 nan 0.000 0.470 88 K N 2.447 122.884 120.400 0.061 0.000 2.569 88 K HA 0.554 4.874 4.320 0.000 0.000 0.259 88 K C -2.049 174.576 176.600 0.042 0.000 0.932 88 K CA -0.631 55.690 56.287 0.057 0.000 0.833 88 K CB 1.034 33.559 32.500 0.043 0.000 1.340 88 K HN 0.697 nan 8.250 nan 0.000 0.429 89 I N 1.538 122.131 120.570 0.039 0.000 2.892 89 I HA 0.544 4.714 4.170 0.000 0.000 0.306 89 I C -0.853 175.267 176.117 0.005 0.000 1.078 89 I CA -1.128 60.187 61.300 0.025 0.000 1.032 89 I CB 1.683 39.703 38.000 0.033 0.000 1.229 89 I HN 0.238 nan 8.210 nan 0.000 0.435 90 V N 4.548 124.458 119.914 -0.006 0.000 2.604 90 V HA 0.682 4.802 4.120 0.000 0.000 0.305 90 V C -1.446 174.623 176.094 -0.041 0.000 1.043 90 V CA -0.752 61.532 62.300 -0.027 0.000 0.888 90 V CB 1.947 33.758 31.823 -0.022 0.000 0.995 90 V HN 0.681 nan 8.190 nan 0.000 0.429 91 L N 6.461 127.635 121.223 -0.082 0.000 2.298 91 L HA 0.754 5.094 4.340 0.000 0.000 0.284 91 L C -0.673 176.141 176.870 -0.093 0.000 1.013 91 L CA -0.141 54.642 54.840 -0.096 0.000 0.824 91 L CB 1.320 43.278 42.059 -0.170 0.000 1.221 91 L HN 0.740 nan 8.230 nan 0.000 0.418 92 K N 6.337 126.708 120.400 -0.048 0.000 2.397 92 K HA 0.669 4.989 4.320 0.000 0.000 0.253 92 K C -2.724 173.870 176.600 -0.011 0.000 0.932 92 K CA -2.133 54.136 56.287 -0.030 0.000 0.795 92 K CB 2.033 34.522 32.500 -0.020 0.000 1.159 92 K HN 0.230 nan 8.250 nan 0.000 0.424 93 P HA -0.175 nan 4.420 nan 0.000 0.252 93 P C -0.971 176.335 177.300 0.009 0.000 1.126 93 P CA 0.660 63.767 63.100 0.012 0.000 0.777 93 P CB 0.097 31.805 31.700 0.014 0.000 0.711 94 A N 4.608 127.435 122.820 0.012 0.000 2.565 94 A HA 0.339 4.659 4.320 0.000 0.000 0.237 94 A C 0.818 178.407 177.584 0.009 0.000 1.053 94 A CA 0.353 52.396 52.037 0.010 0.000 0.755 94 A CB -0.081 18.927 19.000 0.013 0.000 0.980 94 A HN 0.560 nan 8.150 nan 0.000 0.506 95 A N 4.771 127.596 122.820 0.007 0.000 2.415 95 A HA 0.571 4.891 4.320 0.000 0.000 0.309 95 A C -2.022 175.565 177.584 0.006 0.000 1.356 95 A CA -1.497 50.543 52.037 0.006 0.000 0.998 95 A CB -0.228 18.774 19.000 0.004 0.000 1.145 95 A HN 0.553 nan 8.150 nan 0.000 0.545 96 P HA 0.100 nan 4.420 nan 0.000 0.301 96 P C 0.902 178.206 177.300 0.005 0.000 1.560 96 P CA 1.453 64.557 63.100 0.007 0.000 0.784 96 P CB -0.004 31.700 31.700 0.007 0.000 1.715 97 G N -3.225 105.578 108.800 0.005 0.000 4.449 97 G HA2 -0.074 3.886 3.960 0.000 0.000 0.195 97 G HA3 -0.074 3.886 3.960 0.000 0.000 0.195 97 G C 0.847 175.749 174.900 0.003 0.000 0.806 97 G CA -0.009 45.093 45.100 0.004 0.000 0.774 97 G HN 0.125 nan 8.290 nan 0.000 0.508 98 T N 0.191 114.747 114.554 0.004 0.000 2.904 98 T HA 0.500 4.850 4.350 0.000 0.000 0.243 98 T C 1.062 175.763 174.700 0.003 0.000 1.024 98 T CA 1.386 63.488 62.100 0.003 0.000 1.158 98 T CB 0.326 69.196 68.868 0.003 0.000 0.867 98 T HN 1.523 nan 8.240 nan 0.000 0.429 99 G N 1.066 109.868 108.800 0.003 0.000 2.677 99 G HA2 0.168 4.128 3.960 0.000 0.000 0.321 99 G HA3 0.168 4.128 3.960 0.000 0.000 0.321 99 G C -0.650 174.253 174.900 0.004 0.000 1.449 99 G CA -0.924 44.178 45.100 0.003 0.000 1.064 99 G HN 0.416 nan 8.290 nan 0.000 0.627 100 V N 2.181 122.098 119.914 0.005 0.000 2.915 100 V HA -0.098 4.022 4.120 0.000 0.000 0.289 100 V C 1.239 177.336 176.094 0.005 0.000 1.067 100 V CA 0.705 63.009 62.300 0.006 0.000 1.238 100 V CB -0.809 31.017 31.823 0.006 0.000 0.809 100 V HN 0.562 nan 8.190 nan 0.000 0.449 101 I N 4.790 125.363 120.570 0.005 0.000 2.331 101 I HA 0.680 4.850 4.170 0.000 0.000 0.292 101 I C 0.602 176.721 176.117 0.005 0.000 0.998 101 I CA 0.409 61.711 61.300 0.004 0.000 1.267 101 I CB 1.257 39.258 38.000 0.003 0.000 1.386 101 I HN 0.831 nan 8.210 nan 0.000 0.476 102 A N 4.657 127.480 122.820 0.005 0.000 3.508 102 A HA 0.970 5.290 4.320 0.000 0.000 0.169 102 A C -0.028 177.560 177.584 0.006 0.000 0.817 102 A CA 0.207 52.248 52.037 0.007 0.000 1.256 102 A CB 0.412 19.417 19.000 0.008 0.000 2.053 102 A HN 0.675 nan 8.150 nan 0.000 0.825 103 G N -2.176 106.628 108.800 0.007 0.000 2.933 103 G HA2 0.657 4.617 3.960 0.000 0.000 0.203 103 G HA3 0.657 4.617 3.960 0.000 0.000 0.203 103 G C 0.638 175.542 174.900 0.006 0.000 1.170 103 G CA 0.776 45.880 45.100 0.006 0.000 0.880 103 G HN 1.455 nan 8.290 nan 0.000 0.573 104 A N -0.742 122.081 122.820 0.006 0.000 3.187 104 A HA 0.444 4.764 4.320 0.000 0.000 0.172 104 A C 2.330 179.917 177.584 0.005 0.000 1.530 104 A CA 1.841 53.880 52.037 0.004 0.000 0.741 104 A CB -1.214 17.788 19.000 0.003 0.000 1.079 104 A HN 1.513 nan 8.150 nan 0.000 0.486 105 V N 1.202 121.120 119.914 0.006 0.000 2.277 105 V HA -0.178 3.942 4.120 0.000 0.000 0.253 105 V C -0.654 175.447 176.094 0.012 0.000 1.067 105 V CA 2.948 65.252 62.300 0.007 0.000 1.047 105 V CB -1.429 30.399 31.823 0.009 0.000 0.649 105 V HN 0.571 nan 8.190 nan 0.000 0.447 106 P HA -0.146 nan 4.420 nan 0.000 0.226 106 P C 1.556 178.866 177.300 0.016 0.000 1.146 106 P CA 1.426 64.540 63.100 0.022 0.000 0.773 106 P CB -0.170 31.545 31.700 0.026 0.000 0.772 107 R N 0.184 120.691 120.500 0.010 0.000 2.055 107 R HA -0.033 4.307 4.340 0.000 0.000 0.228 107 R C 2.127 178.430 176.300 0.005 0.000 1.143 107 R CA 1.473 57.577 56.100 0.007 0.000 0.945 107 R CB -0.934 29.368 30.300 0.004 0.000 0.841 107 R HN 0.036 nan 8.270 nan 0.000 0.429 108 A N 1.413 124.234 122.820 0.002 0.000 1.958 108 A HA -0.202 4.118 4.320 0.000 0.000 0.221 108 A C 2.134 179.717 177.584 -0.002 0.000 1.178 108 A CA 1.682 53.717 52.037 -0.003 0.000 0.642 108 A CB -0.679 18.317 19.000 -0.006 0.000 0.816 108 A HN 0.422 nan 8.150 nan 0.000 0.453 109 I N -0.065 120.510 120.570 0.007 0.000 2.058 109 I HA -0.322 3.848 4.170 0.000 0.000 0.235 109 I C 2.592 178.717 176.117 0.013 0.000 1.053 109 I CA 1.925 63.234 61.300 0.015 0.000 1.313 109 I CB -0.590 37.426 38.000 0.027 0.000 1.039 109 I HN 0.605 nan 8.210 nan 0.000 0.396 110 L N -0.244 120.989 121.223 0.015 0.000 2.211 110 L HA -0.248 4.092 4.340 0.000 0.000 0.216 110 L C 2.307 179.184 176.870 0.011 0.000 1.092 110 L CA 1.726 56.575 54.840 0.016 0.000 0.767 110 L CB -0.614 41.454 42.059 0.015 0.000 0.894 110 L HN 0.276 nan 8.230 nan 0.000 0.437 111 E N 0.619 120.821 120.200 0.004 0.000 2.051 111 E HA -0.094 4.256 4.350 0.000 0.000 0.189 111 E C 2.050 178.646 176.600 -0.007 0.000 0.979 111 E CA 0.903 57.302 56.400 -0.001 0.000 0.803 111 E CB -0.430 29.267 29.700 -0.006 0.000 0.761 111 E HN 0.426 nan 8.360 nan 0.000 0.451 112 L N 0.448 121.661 121.223 -0.017 0.000 2.675 112 L HA 0.047 4.387 4.340 0.000 0.000 0.238 112 L C 1.330 178.197 176.870 -0.006 0.000 1.155 112 L CA 0.665 55.484 54.840 -0.035 0.000 0.881 112 L CB -0.646 41.371 42.059 -0.069 0.000 1.008 112 L HN 0.001 nan 8.230 nan 0.000 0.443 113 A N -1.446 121.380 122.820 0.010 0.000 1.988 113 A HA 0.651 4.971 4.320 0.000 0.000 0.198 113 A C 1.116 178.715 177.584 0.025 0.000 1.507 113 A CA 0.532 52.585 52.037 0.027 0.000 0.901 113 A CB 0.028 19.045 19.000 0.029 0.000 1.007 113 A HN 0.603 nan 8.150 nan 0.000 0.502 114 G N -0.504 108.307 108.800 0.018 0.000 2.491 114 G HA2 0.436 4.396 3.960 0.000 0.000 0.508 114 G HA3 0.436 4.396 3.960 0.000 0.000 0.508 114 G C -0.792 174.118 174.900 0.017 0.000 1.143 114 G CA -0.294 44.816 45.100 0.017 0.000 1.277 114 G HN 1.539 nan 8.290 nan 0.000 0.599 115 V N -1.360 118.563 119.914 0.014 0.000 3.048 115 V HA 0.942 5.062 4.120 0.000 0.000 0.303 115 V C -0.099 176.002 176.094 0.011 0.000 1.214 115 V CA -0.337 61.971 62.300 0.014 0.000 0.984 115 V CB 1.390 33.224 31.823 0.017 0.000 1.054 115 V HN 1.050 nan 8.190 nan 0.000 0.430 116 T N -0.148 114.413 114.554 0.011 0.000 2.888 116 T HA 0.508 4.858 4.350 0.000 0.000 0.288 116 T C -0.812 173.893 174.700 0.009 0.000 1.063 116 T CA -0.223 61.882 62.100 0.009 0.000 1.010 116 T CB 1.425 70.297 68.868 0.008 0.000 1.214 116 T HN 1.002 nan 8.240 nan 0.000 0.533 117 D N 1.997 122.401 120.400 0.007 0.000 4.088 117 D HA -0.123 4.517 4.640 0.000 0.000 0.187 117 D C -0.007 176.298 176.300 0.008 0.000 1.259 117 D CA 0.733 54.737 54.000 0.007 0.000 0.702 117 D CB -0.767 40.037 40.800 0.006 0.000 1.019 117 D HN 0.269 nan 8.370 nan 0.000 0.498 118 I N 0.446 121.020 120.570 0.008 0.000 2.677 118 I HA 0.251 4.421 4.170 0.000 0.000 0.305 118 I C 1.092 177.212 176.117 0.005 0.000 0.988 118 I CA -0.656 60.649 61.300 0.008 0.000 1.260 118 I CB 1.277 39.283 38.000 0.009 0.000 1.410 118 I HN 0.107 nan 8.210 nan 0.000 0.523 119 L N 3.586 124.811 121.223 0.004 0.000 2.679 119 L HA 0.245 4.585 4.340 0.000 0.000 0.238 119 L C 0.102 176.970 176.870 -0.004 0.000 1.330 119 L CA 0.111 54.951 54.840 0.000 0.000 0.935 119 L CB 0.708 42.767 42.059 0.000 0.000 1.243 119 L HN 0.753 nan 8.230 nan 0.000 0.484 120 T N 0.314 114.866 114.554 -0.003 0.000 2.645 120 T HA 0.730 5.080 4.350 0.000 0.000 0.273 120 T C -1.583 173.116 174.700 -0.001 0.000 0.960 120 T CA -0.402 61.695 62.100 -0.006 0.000 1.051 120 T CB 1.826 70.690 68.868 -0.006 0.000 1.366 120 T HN 0.418 nan 8.240 nan 0.000 0.536 121 K N 0.253 120.653 120.400 -0.000 0.000 2.960 121 K HA 0.267 4.587 4.320 0.000 0.000 0.296 121 K C -1.450 175.154 176.600 0.007 0.000 1.092 121 K CA -1.024 55.265 56.287 0.004 0.000 0.847 121 K CB 0.467 32.968 32.500 0.002 0.000 1.458 121 K HN 0.621 nan 8.250 nan 0.000 0.359 122 E N 1.287 121.493 120.200 0.010 0.000 2.398 122 E HA 0.237 4.587 4.350 0.000 0.000 0.263 122 E C -0.565 176.042 176.600 0.012 0.000 1.046 122 E CA -0.442 55.966 56.400 0.014 0.000 0.908 122 E CB 0.519 30.228 29.700 0.015 0.000 0.963 122 E HN 0.239 nan 8.360 nan 0.000 0.431 123 L N 1.557 122.789 121.223 0.016 0.000 2.528 123 L HA 0.525 4.865 4.340 0.000 0.000 0.267 123 L C 0.442 177.320 176.870 0.014 0.000 0.961 123 L CA -0.219 54.629 54.840 0.012 0.000 0.866 123 L CB 0.296 42.362 42.059 0.011 0.000 1.248 123 L HN 0.910 nan 8.230 nan 0.000 0.404 124 G N 2.224 111.029 108.800 0.008 0.000 2.358 124 G HA2 -0.139 3.821 3.960 0.000 0.000 0.198 124 G HA3 -0.139 3.821 3.960 0.000 0.000 0.198 124 G C -0.561 174.338 174.900 -0.001 0.000 1.220 124 G CA -0.125 44.977 45.100 0.003 0.000 1.187 124 G HN 0.636 nan 8.290 nan 0.000 0.544 125 S N 0.740 116.436 115.700 -0.006 0.000 2.443 125 S HA 0.345 4.815 4.470 0.000 0.000 0.284 125 S C 1.334 175.932 174.600 -0.004 0.000 1.206 125 S CA 0.108 58.301 58.200 -0.011 0.000 1.074 125 S CB -0.030 63.156 63.200 -0.024 0.000 0.963 125 S HN 0.548 nan 8.310 nan 0.000 0.501 126 R N 4.120 124.618 120.500 -0.003 0.000 4.219 126 R HA 0.068 4.408 4.340 0.000 0.000 0.203 126 R C -0.126 176.174 176.300 -0.001 0.000 2.173 126 R CA 0.098 56.198 56.100 0.000 0.000 1.776 126 R CB -0.674 29.626 30.300 -0.001 0.000 1.150 126 R HN 0.455 nan 8.270 nan 0.000 0.637 127 N N 0.892 119.591 118.700 -0.002 0.000 2.399 127 N HA 0.143 4.883 4.740 0.000 0.000 0.295 127 N C -1.597 173.916 175.510 0.005 0.000 1.048 127 N CA -1.944 51.102 53.050 -0.007 0.000 0.886 127 N CB 1.806 40.280 38.487 -0.021 0.000 1.185 127 N HN -0.075 nan 8.380 nan 0.000 0.487 128 P HA -0.188 nan 4.420 nan 0.000 0.206 128 P C 1.435 178.766 177.300 0.052 0.000 1.142 128 P CA 1.168 64.279 63.100 0.019 0.000 0.946 128 P CB 0.294 31.991 31.700 -0.005 0.000 0.777 129 I N 0.339 120.928 120.570 0.031 0.000 2.185 129 I HA -0.295 3.875 4.170 0.000 0.000 0.246 129 I C 2.155 178.308 176.117 0.060 0.000 1.088 129 I CA 1.544 62.872 61.300 0.047 0.000 1.347 129 I CB -1.774 36.151 38.000 -0.125 0.000 1.041 129 I HN -0.018 nan 8.210 nan 0.000 0.415 130 N N 0.701 119.411 118.700 0.018 0.000 2.023 130 N HA -0.223 4.517 4.740 0.000 0.000 0.200 130 N C 1.836 177.430 175.510 0.139 0.000 1.048 130 N CA 1.903 54.987 53.050 0.056 0.000 0.872 130 N CB -0.568 37.933 38.487 0.023 0.000 1.070 130 N HN 0.184 nan 8.380 nan 0.000 0.441 131 I N 1.024 121.662 120.570 0.112 0.000 2.077 131 I HA -0.346 3.824 4.170 0.000 0.000 0.231 131 I C 2.397 178.618 176.117 0.174 0.000 1.011 131 I CA 1.780 63.150 61.300 0.118 0.000 1.304 131 I CB -1.808 36.242 38.000 0.084 0.000 1.019 131 I HN 0.193 nan 8.210 nan 0.000 0.388 132 A N 0.228 123.169 122.820 0.202 0.000 1.944 132 A HA -0.295 4.025 4.320 0.000 0.000 0.222 132 A C 2.236 179.964 177.584 0.239 0.000 1.237 132 A CA 2.510 54.681 52.037 0.222 0.000 0.668 132 A CB -1.294 17.867 19.000 0.269 0.000 0.830 132 A HN 0.499 nan 8.150 nan 0.000 0.471 133 Y N -0.870 119.489 120.300 0.099 0.000 2.109 133 Y HA 0.070 4.620 4.550 0.000 0.000 0.281 133 Y C 3.051 178.988 175.900 0.061 0.000 1.113 133 Y CA 0.548 58.699 58.100 0.085 0.000 1.098 133 Y CB -1.281 37.247 38.460 0.114 0.000 0.996 133 Y HN 0.307 nan 8.280 nan 0.000 0.485 134 A N -0.126 122.858 122.820 0.274 0.000 2.009 134 A HA -0.280 4.040 4.320 0.000 0.000 0.222 134 A C 2.202 179.853 177.584 0.112 0.000 1.175 134 A CA 2.468 54.607 52.037 0.171 0.000 0.651 134 A CB -1.452 17.651 19.000 0.170 0.000 0.815 134 A HN 0.539 nan 8.150 nan 0.000 0.459 135 T N 0.616 115.238 114.554 0.113 0.000 2.502 135 T HA -0.259 4.091 4.350 0.000 0.000 0.258 135 T C 1.958 176.688 174.700 0.051 0.000 1.146 135 T CA 1.946 64.091 62.100 0.075 0.000 1.208 135 T CB -0.398 68.514 68.868 0.074 0.000 0.864 135 T HN 0.435 nan 8.240 nan 0.000 0.402 136 M N 1.082 120.698 119.600 0.026 0.000 2.907 136 M HA -0.277 4.203 4.480 0.000 0.000 0.263 136 M C 2.155 178.455 176.300 0.001 0.000 1.036 136 M CA 2.062 57.356 55.300 -0.010 0.000 1.047 136 M CB -1.747 30.808 32.600 -0.075 0.000 1.284 136 M HN 0.218 nan 8.290 nan 0.000 0.500 137 E N 0.250 120.451 120.200 0.002 0.000 2.023 137 E HA -0.077 4.273 4.350 0.000 0.000 0.196 137 E C 2.185 178.804 176.600 0.032 0.000 1.003 137 E CA 1.880 58.283 56.400 0.006 0.000 0.809 137 E CB -0.771 28.927 29.700 -0.003 0.000 0.755 137 E HN 0.602 nan 8.360 nan 0.000 0.449 138 A N 0.640 123.489 122.820 0.049 0.000 2.023 138 A HA -0.282 4.038 4.320 0.000 0.000 0.223 138 A C 2.159 179.796 177.584 0.088 0.000 1.180 138 A CA 1.976 54.054 52.037 0.069 0.000 0.659 138 A CB -0.917 18.119 19.000 0.060 0.000 0.817 138 A HN 0.248 nan 8.150 nan 0.000 0.466 139 L N -2.202 119.057 121.223 0.061 0.000 2.071 139 L HA -0.043 4.297 4.340 0.000 0.000 0.201 139 L C 2.639 179.530 176.870 0.034 0.000 1.076 139 L CA 1.251 56.124 54.840 0.055 0.000 0.755 139 L CB -0.657 41.423 42.059 0.036 0.000 0.915 139 L HN 0.211 nan 8.230 nan 0.000 0.445 140 R N 0.272 120.782 120.500 0.016 0.000 2.241 140 R HA -0.111 4.229 4.340 0.000 0.000 0.224 140 R C 2.028 178.329 176.300 0.001 0.000 1.101 140 R CA 0.665 56.766 56.100 0.001 0.000 0.995 140 R CB -0.175 30.120 30.300 -0.009 0.000 0.870 140 R HN 0.439 nan 8.270 nan 0.000 0.463 141 Q N 0.182 119.995 119.800 0.022 0.000 2.451 141 Q HA 0.080 4.420 4.340 0.000 0.000 0.206 141 Q C 0.581 176.583 176.000 0.003 0.000 0.947 141 Q CA 0.464 56.285 55.803 0.030 0.000 0.937 141 Q CB 0.308 29.088 28.738 0.070 0.000 1.025 141 Q HN 0.356 nan 8.270 nan 0.000 0.511 142 L N 1.996 123.212 121.223 -0.011 0.000 2.295 142 L HA 0.323 4.663 4.340 0.000 0.000 0.285 142 L C 0.661 177.464 176.870 -0.112 0.000 1.035 142 L CA -0.113 54.650 54.840 -0.128 0.000 0.806 142 L CB 0.763 42.826 42.059 0.006 0.000 1.214 142 L HN 0.093 nan 8.230 nan 0.000 0.426 143 R N 1.701 122.100 120.500 -0.168 0.000 3.643 143 R HA 0.306 4.646 4.340 0.000 0.000 0.069 143 R C -0.152 176.082 176.300 -0.110 0.000 0.766 143 R CA 0.564 56.603 56.100 -0.102 0.000 2.179 143 R CB 0.407 30.663 30.300 -0.073 0.000 1.514 143 R HN 0.608 nan 8.270 nan 0.000 0.455 144 T N 0.860 115.330 114.554 -0.141 0.000 2.573 144 T HA -0.082 4.268 4.350 0.000 0.000 0.140 144 T C 0.407 175.068 174.700 -0.066 0.000 1.981 144 T CA 0.297 62.330 62.100 -0.113 0.000 1.055 144 T CB -0.500 68.320 68.868 -0.080 0.000 2.532 144 T HN 0.297 nan 8.240 nan 0.000 0.271 145 K N 0.811 121.184 120.400 -0.044 0.000 2.366 145 K HA -0.103 4.217 4.320 0.000 0.000 0.202 145 K C 2.213 178.798 176.600 -0.024 0.000 1.045 145 K CA 1.964 58.235 56.287 -0.027 0.000 0.934 145 K CB -0.572 31.918 32.500 -0.017 0.000 0.746 145 K HN 0.584 nan 8.250 nan 0.000 0.470 146 A N 1.762 124.565 122.820 -0.028 0.000 1.858 146 A HA -0.204 4.116 4.320 0.000 0.000 0.216 146 A C 1.520 179.091 177.584 -0.023 0.000 1.190 146 A CA 2.045 54.068 52.037 -0.023 0.000 0.617 146 A CB -0.574 18.412 19.000 -0.024 0.000 0.827 146 A HN 0.567 nan 8.150 nan 0.000 0.443 147 D N -0.128 120.255 120.400 -0.028 0.000 2.162 147 D HA -0.032 4.608 4.640 0.000 0.000 0.203 147 D C 1.744 178.031 176.300 -0.022 0.000 0.967 147 D CA 1.098 55.083 54.000 -0.025 0.000 0.840 147 D CB -0.673 40.108 40.800 -0.031 0.000 0.972 147 D HN 0.232 nan 8.370 nan 0.000 0.482 148 V N 0.960 120.859 119.914 -0.025 0.000 2.219 148 V HA -0.309 3.811 4.120 0.000 0.000 0.248 148 V C 2.493 178.580 176.094 -0.012 0.000 1.053 148 V CA 2.227 64.516 62.300 -0.018 0.000 1.009 148 V CB -0.766 31.046 31.823 -0.019 0.000 0.636 148 V HN 0.193 nan 8.190 nan 0.000 0.445 149 E N 0.524 120.717 120.200 -0.012 0.000 2.106 149 E HA -0.248 4.102 4.350 0.000 0.000 0.192 149 E C 2.409 179.004 176.600 -0.008 0.000 0.984 149 E CA 1.215 57.610 56.400 -0.009 0.000 0.806 149 E CB -0.107 29.588 29.700 -0.008 0.000 0.750 149 E HN 0.712 nan 8.360 nan 0.000 0.458 150 R N 0.231 120.725 120.500 -0.010 0.000 2.154 150 R HA -0.187 4.153 4.340 0.000 0.000 0.248 150 R C 2.110 178.405 176.300 -0.008 0.000 1.155 150 R CA 1.723 57.817 56.100 -0.009 0.000 0.979 150 R CB -0.589 29.705 30.300 -0.011 0.000 0.869 150 R HN 0.233 nan 8.270 nan 0.000 0.452 151 L N 0.294 121.512 121.223 -0.008 0.000 2.130 151 L HA 0.109 4.449 4.340 0.000 0.000 0.200 151 L C 1.964 178.831 176.870 -0.005 0.000 1.075 151 L CA 0.359 55.195 54.840 -0.007 0.000 0.768 151 L CB -0.308 41.747 42.059 -0.008 0.000 0.933 151 L HN 0.061 nan 8.230 nan 0.000 0.451 152 R N 0.981 121.478 120.500 -0.005 0.000 2.753 152 R HA -0.096 4.244 4.340 0.000 0.000 0.213 152 R C 0.623 176.921 176.300 -0.003 0.000 1.591 152 R CA 0.488 56.586 56.100 -0.003 0.000 1.410 152 R CB -0.244 30.054 30.300 -0.003 0.000 0.985 152 R HN 0.477 nan 8.270 nan 0.000 0.496 153 K N -1.515 118.883 120.400 -0.003 0.000 2.797 153 K HA 0.211 4.531 4.320 0.000 0.000 0.234 153 K C 0.697 177.295 176.600 -0.003 0.000 1.805 153 K CA 0.314 56.599 56.287 -0.003 0.000 1.052 153 K CB 0.830 33.328 32.500 -0.004 0.000 2.129 153 K HN 0.189 nan 8.250 nan 0.000 0.412 154 G N 0.000 108.798 108.800 -0.003 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925