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 2wri_1_E 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 DATA SEQUENCE E 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 0.000 176.044 176.300 -0.426 0.000 2.045 5 D CA 0.000 53.939 54.000 -0.101 0.000 0.868 5 D CB 0.000 40.751 40.800 -0.081 0.000 0.688 6 F N 1.744 121.702 119.950 0.014 0.000 2.061 6 F HA 0.407 4.934 4.527 -0.000 0.000 0.207 6 F C 1.904 177.711 175.800 0.011 0.000 1.294 6 F CA -0.296 57.711 58.000 0.012 0.000 1.246 6 F CB -0.206 38.803 39.000 0.015 0.000 1.941 6 F HN 0.509 nan 8.300 nan 0.000 0.128 7 E N 0.065 120.427 120.200 0.270 0.000 2.406 7 E HA 0.123 4.473 4.350 -0.000 0.000 0.204 7 E C -0.668 175.994 176.600 0.103 0.000 0.820 7 E CA 0.438 56.919 56.400 0.135 0.000 1.136 7 E CB 0.469 30.232 29.700 0.105 0.000 1.129 7 E HN 0.299 nan 8.360 nan 0.000 0.530 8 E N 0.888 121.147 120.200 0.099 0.000 5.927 8 E HA -0.240 4.110 4.350 -0.000 0.000 0.230 8 E C -1.229 175.398 176.600 0.045 0.000 1.566 8 E CA 0.521 56.959 56.400 0.063 0.000 1.286 8 E CB -0.363 29.382 29.700 0.075 0.000 0.975 8 E HN 0.158 nan 8.360 nan 0.000 0.314 9 K N 5.024 125.442 120.400 0.031 0.000 2.376 9 K HA 0.389 4.709 4.320 -0.000 0.000 0.257 9 K C -0.370 176.244 176.600 0.023 0.000 0.939 9 K CA -0.793 55.509 56.287 0.025 0.000 0.809 9 K CB 1.214 33.725 32.500 0.019 0.000 1.121 9 K HN 0.452 nan 8.250 nan 0.000 0.425 10 M N 7.569 127.183 119.600 0.024 0.000 2.129 10 M HA 0.217 4.697 4.480 -0.000 0.000 0.348 10 M C -0.141 176.174 176.300 0.025 0.000 1.116 10 M CA -0.307 55.010 55.300 0.029 0.000 1.022 10 M CB 0.763 33.382 32.600 0.032 0.000 1.599 10 M HN 0.757 nan 8.290 nan 0.000 0.449 11 I N 4.037 124.623 120.570 0.026 0.000 2.951 11 I HA -0.061 4.109 4.170 -0.000 0.000 0.203 11 I C 0.775 176.910 176.117 0.030 0.000 1.047 11 I CA 0.119 61.430 61.300 0.018 0.000 1.399 11 I CB -0.302 37.699 38.000 0.001 0.000 1.246 11 I HN 0.581 nan 8.210 nan 0.000 0.411 12 L N 0.197 121.446 121.223 0.043 0.000 2.335 12 L HA 0.666 5.006 4.340 -0.000 0.000 0.268 12 L C -0.652 176.277 176.870 0.098 0.000 1.016 12 L CA -1.001 53.875 54.840 0.059 0.000 0.805 12 L CB 0.990 43.077 42.059 0.048 0.000 1.311 12 L HN 0.250 nan 8.230 nan 0.000 0.456 13 I N 0.569 121.201 120.570 0.103 0.000 2.692 13 I HA 0.575 4.745 4.170 -0.000 0.000 0.293 13 I C -0.631 175.574 176.117 0.147 0.000 1.200 13 I CA -0.607 60.773 61.300 0.135 0.000 1.036 13 I CB 2.445 40.512 38.000 0.112 0.000 1.258 13 I HN 0.868 nan 8.210 nan 0.000 0.421 14 R N 4.253 124.861 120.500 0.180 0.000 2.774 14 R HA 0.677 5.017 4.340 -0.000 0.000 0.272 14 R C -1.257 175.123 176.300 0.134 0.000 1.000 14 R CA -1.102 55.085 56.100 0.145 0.000 0.906 14 R CB 2.297 32.669 30.300 0.121 0.000 1.227 14 R HN 0.544 nan 8.270 nan 0.000 0.468 15 R N 2.053 122.576 120.500 0.039 0.000 2.358 15 R HA 0.197 4.537 4.340 -0.000 0.000 0.309 15 R C -0.644 175.597 176.300 -0.098 0.000 1.026 15 R CA -0.246 55.739 56.100 -0.193 0.000 0.909 15 R CB 1.364 31.475 30.300 -0.315 0.000 1.153 15 R HN 0.937 nan 8.270 nan 0.000 0.515 16 T N 0.474 114.972 114.554 -0.094 0.000 2.754 16 T HA 0.718 5.068 4.350 -0.000 0.000 0.286 16 T C 0.055 174.703 174.700 -0.086 0.000 0.997 16 T CA -0.431 61.641 62.100 -0.047 0.000 0.982 16 T CB 1.592 70.447 68.868 -0.022 0.000 1.027 16 T HN 0.572 nan 8.240 nan 0.000 0.529 17 A N 0.959 123.698 122.820 -0.135 0.000 2.589 17 A HA 0.701 5.021 4.320 -0.000 0.000 0.296 17 A C -0.418 177.029 177.584 -0.229 0.000 1.062 17 A CA -1.238 50.620 52.037 -0.298 0.000 0.686 17 A CB 1.395 20.077 19.000 -0.531 0.000 1.282 17 A HN 1.213 nan 8.150 nan 0.000 0.404 18 R N 1.611 121.963 120.500 -0.247 0.000 2.892 18 R HA 0.875 5.215 4.340 -0.000 0.000 0.265 18 R C -1.066 175.126 176.300 -0.179 0.000 1.025 18 R CA -0.841 55.162 56.100 -0.161 0.000 0.982 18 R CB 1.193 31.429 30.300 -0.107 0.000 1.185 18 R HN 0.544 nan 8.270 nan 0.000 0.484 19 M N 1.493 121.021 119.600 -0.121 0.000 2.537 19 M HA 0.356 4.836 4.480 -0.000 0.000 0.324 19 M C -0.694 175.562 176.300 -0.073 0.000 1.187 19 M CA -0.450 54.787 55.300 -0.104 0.000 0.993 19 M CB 1.654 34.206 32.600 -0.080 0.000 1.666 19 M HN 0.732 nan 8.290 nan 0.000 0.461 20 Q N 1.565 121.327 119.800 -0.062 0.000 2.364 20 Q HA 0.463 4.802 4.340 -0.000 0.000 0.251 20 Q C -1.507 174.474 176.000 -0.032 0.000 0.927 20 Q CA -0.358 55.421 55.803 -0.041 0.000 0.924 20 Q CB 2.025 30.740 28.738 -0.037 0.000 1.419 20 Q HN 0.915 nan 8.270 nan 0.000 0.427 21 A N 1.695 124.501 122.820 -0.023 0.000 2.610 21 A HA 0.284 4.603 4.320 -0.000 0.000 0.250 21 A C 1.254 178.830 177.584 -0.013 0.000 0.978 21 A CA 1.930 53.957 52.037 -0.016 0.000 0.827 21 A CB -0.806 18.188 19.000 -0.011 0.000 0.867 21 A HN 1.753 nan 8.150 nan 0.000 0.495 22 G N 0.908 109.702 108.800 -0.010 0.000 2.284 22 G HA2 0.422 4.382 3.960 -0.000 0.000 0.201 22 G HA3 0.422 4.382 3.960 -0.000 0.000 0.201 22 G C 1.300 176.198 174.900 -0.003 0.000 0.998 22 G CA 0.683 45.781 45.100 -0.003 0.000 0.651 22 G HN 3.118 nan 8.290 nan 0.000 0.489 23 G N -0.406 108.383 108.800 -0.018 0.000 2.278 23 G HA2 0.524 4.484 3.960 -0.000 0.000 0.265 23 G HA3 0.524 4.484 3.960 -0.000 0.000 0.265 23 G C -0.580 174.275 174.900 -0.075 0.000 1.329 23 G CA 0.317 45.402 45.100 -0.026 0.000 1.017 23 G HN 1.271 nan 8.290 nan 0.000 0.472 24 R N -0.377 120.049 120.500 -0.124 0.000 2.604 24 R HA 0.839 5.179 4.340 -0.000 0.000 0.287 24 R C -0.435 175.646 176.300 -0.365 0.000 0.970 24 R CA -0.885 55.033 56.100 -0.303 0.000 0.946 24 R CB 2.113 32.130 30.300 -0.472 0.000 1.127 24 R HN 0.589 nan 8.270 nan 0.000 0.473 25 R N 2.266 122.535 120.500 -0.386 0.000 2.393 25 R HA 0.338 4.678 4.340 -0.000 0.000 0.315 25 R C -0.986 175.105 176.300 -0.348 0.000 0.952 25 R CA -0.430 55.543 56.100 -0.213 0.000 0.842 25 R CB 0.850 31.101 30.300 -0.082 0.000 1.163 25 R HN 0.513 nan 8.270 nan 0.000 0.450 26 F N 2.189 122.099 119.950 -0.066 0.000 2.251 26 F HA 0.585 5.112 4.527 -0.000 0.000 0.302 26 F C 0.637 176.339 175.800 -0.164 0.000 1.143 26 F CA -0.346 57.559 58.000 -0.157 0.000 1.104 26 F CB 0.505 39.356 39.000 -0.248 0.000 1.516 26 F HN 0.372 nan 8.300 nan 0.000 0.511 27 R N -0.434 119.995 120.500 -0.118 0.000 3.197 27 R HA 0.375 4.715 4.340 -0.000 0.000 0.261 27 R C -2.465 173.630 176.300 -0.342 0.000 1.015 27 R CA -0.608 55.435 56.100 -0.094 0.000 0.949 27 R CB 0.563 30.853 30.300 -0.017 0.000 1.256 27 R HN 0.424 nan 8.270 nan 0.000 0.514 28 F N 0.470 120.447 119.950 0.046 0.000 2.556 28 F HA 0.810 5.337 4.527 -0.000 0.000 0.327 28 F C 0.755 176.527 175.800 -0.047 0.000 1.059 28 F CA -0.514 57.499 58.000 0.020 0.000 0.953 28 F CB 2.657 41.664 39.000 0.011 0.000 1.227 28 F HN 0.592 nan 8.300 nan 0.000 0.478 29 G N 0.170 109.046 108.800 0.127 0.000 2.719 29 G HA2 0.692 4.652 3.960 -0.000 0.000 0.298 29 G HA3 0.692 4.652 3.960 -0.000 0.000 0.298 29 G C -2.060 172.813 174.900 -0.044 0.000 1.433 29 G CA -0.866 44.146 45.100 -0.147 0.000 1.034 29 G HN 0.850 nan 8.290 nan 0.000 0.517 30 A N 2.452 125.168 122.820 -0.174 0.000 2.355 30 A HA 0.763 5.083 4.320 -0.000 0.000 0.317 30 A C -0.840 176.830 177.584 0.144 0.000 1.094 30 A CA -0.673 51.387 52.037 0.039 0.000 0.764 30 A CB 1.763 20.780 19.000 0.029 0.000 1.230 30 A HN 0.889 nan 8.150 nan 0.000 0.448 31 L N 4.423 125.821 121.223 0.292 0.000 2.313 31 L HA 0.520 4.860 4.340 -0.000 0.000 0.273 31 L C -1.295 175.656 176.870 0.134 0.000 1.028 31 L CA -0.216 54.818 54.840 0.323 0.000 0.871 31 L CB 0.561 42.737 42.059 0.195 0.000 1.242 31 L HN 0.475 nan 8.230 nan 0.000 0.434 32 V N 5.297 125.281 119.914 0.117 0.000 2.483 32 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 32 V C 0.374 176.496 176.094 0.045 0.000 1.035 32 V CA -0.604 61.737 62.300 0.069 0.000 0.896 32 V CB 2.225 34.090 31.823 0.070 0.000 0.986 32 V HN 0.448 nan 8.190 nan 0.000 0.447 33 V N 4.363 124.290 119.914 0.021 0.000 2.966 33 V HA 0.725 4.845 4.120 -0.000 0.000 0.317 33 V C -0.272 175.817 176.094 -0.009 0.000 1.070 33 V CA -0.520 61.778 62.300 -0.002 0.000 1.008 33 V CB 2.063 33.880 31.823 -0.010 0.000 1.070 33 V HN 0.626 nan 8.190 nan 0.000 0.457 34 V N 1.054 120.941 119.914 -0.046 0.000 2.882 34 V HA 0.903 5.023 4.120 -0.000 0.000 0.295 34 V C -0.258 175.757 176.094 -0.132 0.000 1.273 34 V CA 0.706 62.967 62.300 -0.065 0.000 0.949 34 V CB 1.708 33.471 31.823 -0.100 0.000 1.071 34 V HN 1.218 nan 8.190 nan 0.000 0.432 35 G N 3.829 112.608 108.800 -0.035 0.000 2.619 35 G HA2 0.563 4.523 3.960 -0.000 0.000 0.305 35 G HA3 0.563 4.523 3.960 -0.000 0.000 0.305 35 G C -0.655 174.375 174.900 0.216 0.000 1.330 35 G CA 0.345 45.449 45.100 0.007 0.000 0.789 35 G HN 0.914 nan 8.290 nan 0.000 0.487 36 D N -2.774 117.764 120.400 0.230 0.000 2.457 36 D HA 0.154 4.794 4.640 -0.000 0.000 0.254 36 D C 1.099 177.462 176.300 0.105 0.000 1.097 36 D CA -0.035 54.091 54.000 0.211 0.000 0.870 36 D CB 0.405 41.355 40.800 0.250 0.000 1.253 36 D HN 0.557 nan 8.370 nan 0.000 0.500 37 R N -1.158 119.391 120.500 0.081 0.000 3.643 37 R HA -0.106 4.234 4.340 -0.000 0.000 0.466 37 R C 0.010 176.334 176.300 0.040 0.000 0.985 37 R CA 0.638 56.766 56.100 0.048 0.000 1.148 37 R CB -1.871 28.453 30.300 0.038 0.000 1.841 37 R HN 0.138 nan 8.270 nan 0.000 0.510 38 Q N -0.219 119.612 119.800 0.052 0.000 2.139 38 Q HA 0.259 4.599 4.340 -0.000 0.000 0.219 38 Q C 0.841 176.865 176.000 0.040 0.000 0.805 38 Q CA 0.973 56.800 55.803 0.039 0.000 1.024 38 Q CB 1.834 30.595 28.738 0.039 0.000 1.163 38 Q HN 0.534 nan 8.270 nan 0.000 0.485 39 G N 1.403 110.227 108.800 0.040 0.000 2.181 39 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.152 39 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.152 39 G C -0.184 174.739 174.900 0.037 0.000 1.026 39 G CA -0.618 44.499 45.100 0.029 0.000 0.699 39 G HN 0.120 nan 8.290 nan 0.000 0.497 40 R N -0.158 120.373 120.500 0.052 0.000 2.631 40 R HA 0.527 4.867 4.340 -0.000 0.000 0.289 40 R C -0.235 176.047 176.300 -0.029 0.000 1.303 40 R CA -0.451 55.672 56.100 0.039 0.000 0.989 40 R CB 2.151 32.532 30.300 0.136 0.000 1.208 40 R HN 0.457 nan 8.270 nan 0.000 0.461 41 V N -0.695 119.179 119.914 -0.067 0.000 2.864 41 V HA 0.989 5.109 4.120 -0.000 0.000 0.314 41 V C 0.233 176.249 176.094 -0.130 0.000 1.073 41 V CA -0.999 61.241 62.300 -0.101 0.000 0.956 41 V CB 2.101 33.891 31.823 -0.056 0.000 1.023 41 V HN 0.712 nan 8.190 nan 0.000 0.435 42 G N 1.387 110.099 108.800 -0.148 0.000 2.659 42 G HA2 0.676 4.636 3.960 -0.000 0.000 0.296 42 G HA3 0.676 4.636 3.960 -0.000 0.000 0.296 42 G C -2.136 172.726 174.900 -0.063 0.000 1.369 42 G CA -0.753 44.275 45.100 -0.120 0.000 0.937 42 G HN 0.912 nan 8.290 nan 0.000 0.485 43 L N 1.327 122.542 121.223 -0.014 0.000 2.381 43 L HA 0.877 5.217 4.340 -0.000 0.000 0.274 43 L C 0.150 177.073 176.870 0.089 0.000 0.988 43 L CA -0.473 54.384 54.840 0.029 0.000 0.824 43 L CB 1.757 43.837 42.059 0.035 0.000 1.263 43 L HN 0.830 nan 8.230 nan 0.000 0.410 44 G N 3.262 112.129 108.800 0.111 0.000 2.524 44 G HA2 0.588 4.548 3.960 -0.000 0.000 0.310 44 G HA3 0.588 4.548 3.960 -0.000 0.000 0.310 44 G C -2.105 172.934 174.900 0.231 0.000 1.279 44 G CA -0.418 44.789 45.100 0.178 0.000 0.974 44 G HN 0.428 nan 8.290 nan 0.000 0.484 45 F N 1.908 121.868 119.950 0.016 0.000 2.553 45 F HA 0.708 5.235 4.527 -0.000 0.000 0.335 45 F C 0.170 175.937 175.800 -0.055 0.000 1.148 45 F CA -1.023 56.971 58.000 -0.010 0.000 0.963 45 F CB 1.770 40.765 39.000 -0.008 0.000 1.217 45 F HN 0.672 nan 8.300 nan 0.000 0.441 46 G N 4.382 112.932 108.800 -0.416 0.000 2.448 46 G HA2 0.627 4.587 3.960 -0.000 0.000 0.324 46 G HA3 0.627 4.587 3.960 -0.000 0.000 0.324 46 G C -1.715 172.903 174.900 -0.470 0.000 1.203 46 G CA -0.932 43.971 45.100 -0.327 0.000 0.954 46 G HN 0.500 nan 8.290 nan 0.000 0.480 47 K N -0.021 120.209 120.400 -0.284 0.000 2.397 47 K HA 0.774 5.094 4.320 -0.000 0.000 0.253 47 K C -0.389 176.203 176.600 -0.013 0.000 0.932 47 K CA -0.306 55.876 56.287 -0.174 0.000 0.795 47 K CB 2.448 34.848 32.500 -0.167 0.000 1.159 47 K HN 0.798 nan 8.250 nan 0.000 0.424 48 A N 2.777 125.632 122.820 0.058 0.000 2.606 48 A HA 0.566 4.886 4.320 -0.000 0.000 0.293 48 A C -2.454 175.236 177.584 0.177 0.000 1.082 48 A CA -1.474 50.620 52.037 0.094 0.000 0.685 48 A CB 1.029 20.072 19.000 0.072 0.000 1.284 48 A HN 0.473 nan 8.150 nan 0.000 0.408 49 P HA -0.014 nan 4.420 nan 0.000 0.226 49 P C -0.024 177.440 177.300 0.274 0.000 1.146 49 P CA 1.550 64.778 63.100 0.213 0.000 0.773 49 P CB 0.370 32.148 31.700 0.129 0.000 0.772 50 E N -2.037 118.246 120.200 0.138 0.000 2.308 50 E HA 0.181 4.531 4.350 -0.000 0.000 0.275 50 E C 0.769 177.219 176.600 -0.250 0.000 0.890 50 E CA -0.615 55.722 56.400 -0.104 0.000 0.754 50 E CB 1.044 30.695 29.700 -0.082 0.000 1.207 50 E HN -0.362 nan 8.360 nan 0.000 0.426 51 V N 4.971 124.490 119.914 -0.658 0.000 2.231 51 V HA -0.184 3.935 4.120 -0.000 0.000 0.250 51 V C -1.104 174.877 176.094 -0.189 0.000 1.058 51 V CA 2.237 64.273 62.300 -0.439 0.000 1.022 51 V CB -1.540 29.967 31.823 -0.527 0.000 0.640 51 V HN 0.659 nan 8.190 nan 0.000 0.445 52 P HA -0.208 nan 4.420 nan 0.000 0.217 52 P C 1.968 179.234 177.300 -0.056 0.000 1.162 52 P CA 1.790 64.834 63.100 -0.094 0.000 0.901 52 P CB -0.172 31.474 31.700 -0.090 0.000 0.793 53 L N -1.506 119.687 121.223 -0.050 0.000 1.994 53 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 53 L C 2.523 179.399 176.870 0.010 0.000 1.071 53 L CA 1.975 56.808 54.840 -0.011 0.000 0.745 53 L CB -1.700 40.361 42.059 0.004 0.000 0.892 53 L HN -0.025 nan 8.230 nan 0.000 0.431 54 A N 0.479 123.300 122.820 0.002 0.000 1.859 54 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 54 A C 2.302 179.893 177.584 0.012 0.000 1.198 54 A CA 2.348 54.392 52.037 0.012 0.000 0.629 54 A CB -1.115 17.898 19.000 0.021 0.000 0.830 54 A HN 0.234 nan 8.150 nan 0.000 0.446 55 V N 0.143 120.056 119.914 -0.001 0.000 2.568 55 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 55 V C 2.660 178.774 176.094 0.034 0.000 1.072 55 V CA 2.169 64.477 62.300 0.014 0.000 1.084 55 V CB -0.850 30.972 31.823 -0.002 0.000 0.676 55 V HN 0.625 nan 8.190 nan 0.000 0.469 56 Q N 1.094 120.912 119.800 0.029 0.000 1.946 56 Q HA -0.139 4.201 4.340 -0.000 0.000 0.199 56 Q C 2.306 178.353 176.000 0.079 0.000 0.979 56 Q CA 1.733 57.559 55.803 0.039 0.000 0.834 56 Q CB -0.321 28.426 28.738 0.015 0.000 0.899 56 Q HN 0.605 nan 8.270 nan 0.000 0.431 57 K N 0.435 120.895 120.400 0.100 0.000 2.097 57 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 57 K C 2.074 178.835 176.600 0.269 0.000 1.052 57 K CA 1.776 58.169 56.287 0.176 0.000 0.932 57 K CB -0.451 32.215 32.500 0.276 0.000 0.716 57 K HN 0.292 nan 8.250 nan 0.000 0.455 58 A N 1.276 124.251 122.820 0.259 0.000 1.917 58 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 58 A C 2.495 180.199 177.584 0.201 0.000 1.182 58 A CA 2.170 54.366 52.037 0.265 0.000 0.633 58 A CB -1.396 17.678 19.000 0.124 0.000 0.819 58 A HN 0.500 nan 8.150 nan 0.000 0.448 59 G N -2.053 106.828 108.800 0.135 0.000 2.448 59 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 59 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 59 G C 1.499 176.472 174.900 0.122 0.000 1.127 59 G CA 1.325 46.488 45.100 0.105 0.000 0.766 59 G HN 0.622 nan 8.290 nan 0.000 0.552 60 Y N 0.681 120.948 120.300 -0.055 0.000 2.206 60 Y HA 0.020 4.570 4.550 -0.000 0.000 0.292 60 Y C 2.381 178.182 175.900 -0.164 0.000 1.123 60 Y CA 0.500 58.506 58.100 -0.157 0.000 1.142 60 Y CB -0.559 37.721 38.460 -0.300 0.000 1.006 60 Y HN 0.262 nan 8.280 nan 0.000 0.518 61 Y N 0.266 120.416 120.300 -0.249 0.000 2.352 61 Y HA -0.061 4.489 4.550 -0.000 0.000 0.292 61 Y C 2.670 178.470 175.900 -0.167 0.000 1.136 61 Y CA 0.945 58.855 58.100 -0.317 0.000 1.227 61 Y CB -1.135 37.236 38.460 -0.148 0.000 0.991 61 Y HN 0.226 nan 8.280 nan 0.000 0.545 62 A N 1.063 123.915 122.820 0.053 0.000 1.842 62 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 62 A C 2.273 179.813 177.584 -0.073 0.000 1.206 62 A CA 2.246 54.286 52.037 0.006 0.000 0.630 62 A CB -0.828 18.176 19.000 0.008 0.000 0.839 62 A HN 0.432 nan 8.150 nan 0.000 0.447 63 R N -0.914 119.539 120.500 -0.078 0.000 2.139 63 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 63 R C 2.457 178.715 176.300 -0.070 0.000 1.145 63 R CA 1.621 57.660 56.100 -0.101 0.000 0.976 63 R CB -0.368 29.962 30.300 0.051 0.000 0.866 63 R HN 0.644 nan 8.270 nan 0.000 0.449 64 R N 1.518 121.959 120.500 -0.098 0.000 2.070 64 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 64 R C 0.541 176.806 176.300 -0.058 0.000 1.138 64 R CA 1.801 57.842 56.100 -0.100 0.000 0.936 64 R CB -0.207 29.960 30.300 -0.221 0.000 0.839 64 R HN 0.098 nan 8.270 nan 0.000 0.429 65 N N 0.698 119.368 118.700 -0.050 0.000 2.521 65 N HA 0.139 4.879 4.740 -0.000 0.000 0.236 65 N C -0.985 174.493 175.510 -0.053 0.000 1.067 65 N CA -0.056 52.972 53.050 -0.036 0.000 0.939 65 N CB 0.493 38.970 38.487 -0.016 0.000 1.201 65 N HN 0.142 nan 8.380 nan 0.000 0.511 66 M N 1.761 121.326 119.600 -0.058 0.000 2.775 66 M HA 0.542 5.022 4.480 -0.000 0.000 0.296 66 M C -1.221 175.050 176.300 -0.049 0.000 1.248 66 M CA -1.319 53.935 55.300 -0.076 0.000 0.800 66 M CB 2.140 34.669 32.600 -0.118 0.000 1.765 66 M HN 0.194 nan 8.290 nan 0.000 0.472 67 V N 1.315 121.200 119.914 -0.049 0.000 2.817 67 V HA 0.342 4.462 4.120 -0.000 0.000 0.303 67 V C -1.358 174.725 176.094 -0.018 0.000 1.151 67 V CA -0.569 61.713 62.300 -0.029 0.000 0.929 67 V CB 2.239 34.043 31.823 -0.032 0.000 1.030 67 V HN 0.903 nan 8.190 nan 0.000 0.427 68 E N 5.324 125.521 120.200 -0.005 0.000 2.392 68 E HA 0.510 4.860 4.350 -0.000 0.000 0.264 68 E C -0.996 175.601 176.600 -0.005 0.000 1.024 68 E CA -0.404 55.998 56.400 0.003 0.000 0.903 68 E CB 1.489 31.194 29.700 0.008 0.000 0.963 68 E HN 0.503 nan 8.360 nan 0.000 0.432 69 V N 4.585 124.496 119.914 -0.004 0.000 2.482 69 V HA 0.257 4.377 4.120 -0.000 0.000 0.295 69 V C -2.022 174.064 176.094 -0.014 0.000 1.026 69 V CA -1.697 60.594 62.300 -0.015 0.000 0.856 69 V CB 1.779 33.592 31.823 -0.018 0.000 1.001 69 V HN 0.801 nan 8.190 nan 0.000 0.424 70 P HA 0.098 nan 4.420 nan 0.000 0.235 70 P C 0.275 177.559 177.300 -0.027 0.000 1.670 70 P CA 0.063 63.150 63.100 -0.022 0.000 1.017 70 P CB 0.052 31.735 31.700 -0.028 0.000 1.945 71 L N 0.567 121.780 121.223 -0.017 0.000 2.453 71 L HA 0.012 4.352 4.340 -0.000 0.000 0.274 71 L C 1.113 177.975 176.870 -0.013 0.000 1.270 71 L CA 0.764 55.595 54.840 -0.016 0.000 0.822 71 L CB -0.204 41.851 42.059 -0.006 0.000 1.091 71 L HN 0.247 nan 8.230 nan 0.000 0.546 72 Q N 1.002 120.795 119.800 -0.011 0.000 3.793 72 Q HA 0.144 4.484 4.340 -0.000 0.000 0.167 72 Q C -1.027 174.971 176.000 -0.003 0.000 0.828 72 Q CA -0.196 55.604 55.803 -0.006 0.000 0.847 72 Q CB 0.273 29.007 28.738 -0.007 0.000 1.498 72 Q HN 0.714 nan 8.270 nan 0.000 0.471 73 N N 1.091 119.791 118.700 -0.001 0.000 2.815 73 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 73 N C 0.177 175.686 175.510 -0.001 0.000 1.110 73 N CA 0.435 53.485 53.050 0.001 0.000 0.699 73 N CB -0.723 37.765 38.487 0.002 0.000 1.040 73 N HN 0.924 nan 8.380 nan 0.000 0.555 74 G N -0.539 108.260 108.800 -0.002 0.000 2.225 74 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 74 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 74 G C -0.133 174.763 174.900 -0.006 0.000 1.060 74 G CA 0.894 45.992 45.100 -0.003 0.000 0.833 74 G HN 0.581 nan 8.290 nan 0.000 0.498 75 T N -0.890 113.657 114.554 -0.011 0.000 2.886 75 T HA 0.500 4.850 4.350 -0.000 0.000 0.330 75 T C 0.080 174.761 174.700 -0.031 0.000 1.488 75 T CA -0.050 62.039 62.100 -0.017 0.000 1.054 75 T CB 1.364 70.226 68.868 -0.011 0.000 1.348 75 T HN 1.120 nan 8.240 nan 0.000 0.489 76 I N 5.968 126.510 120.570 -0.047 0.000 2.815 76 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 76 I C -1.002 175.059 176.117 -0.092 0.000 1.209 76 I CA -1.737 59.511 61.300 -0.087 0.000 1.431 76 I CB 1.447 39.383 38.000 -0.106 0.000 1.351 76 I HN 0.534 nan 8.210 nan 0.000 0.585 77 P HA -0.192 nan 4.420 nan 0.000 0.213 77 P C -0.066 177.227 177.300 -0.012 0.000 1.170 77 P CA 1.892 64.950 63.100 -0.070 0.000 0.902 77 P CB 0.025 31.678 31.700 -0.077 0.000 0.789 78 H N -1.244 117.828 119.070 0.004 0.000 4.047 78 H HA 0.685 5.240 4.556 -0.000 0.000 0.380 78 H C -0.583 174.747 175.328 0.004 0.000 1.508 78 H CA -0.848 55.202 56.048 0.003 0.000 1.245 78 H CB -0.149 29.615 29.762 0.003 0.000 0.942 78 H HN -0.070 nan 8.280 nan 0.000 0.775 79 E N 0.225 120.692 120.200 0.444 0.000 2.314 79 E HA 0.563 4.913 4.350 -0.000 0.000 0.272 79 E C -0.874 175.903 176.600 0.294 0.000 0.884 79 E CA -0.818 55.724 56.400 0.236 0.000 0.753 79 E CB 2.623 32.394 29.700 0.118 0.000 1.213 79 E HN 0.777 nan 8.360 nan 0.000 0.432 80 I N -2.538 118.125 120.570 0.156 0.000 3.343 80 I HA 0.755 4.925 4.170 -0.000 0.000 0.315 80 I C -0.989 175.169 176.117 0.068 0.000 1.153 80 I CA -1.248 60.128 61.300 0.126 0.000 0.952 80 I CB 2.513 40.596 38.000 0.138 0.000 1.287 80 I HN 0.433 nan 8.210 nan 0.000 0.472 81 E N 0.931 121.166 120.200 0.058 0.000 2.291 81 E HA 0.644 4.994 4.350 -0.000 0.000 0.276 81 E C -1.793 174.835 176.600 0.047 0.000 0.896 81 E CA -0.616 55.810 56.400 0.044 0.000 0.774 81 E CB 3.183 32.905 29.700 0.036 0.000 1.227 81 E HN 0.432 nan 8.360 nan 0.000 0.413 82 V N 2.840 122.783 119.914 0.049 0.000 2.638 82 V HA 0.310 4.430 4.120 -0.000 0.000 0.306 82 V C -0.618 175.524 176.094 0.081 0.000 1.052 82 V CA -0.716 61.621 62.300 0.061 0.000 0.885 82 V CB 2.085 33.942 31.823 0.057 0.000 0.999 82 V HN 0.631 nan 8.190 nan 0.000 0.424 83 E N 3.118 123.373 120.200 0.092 0.000 2.191 83 E HA 0.557 4.907 4.350 -0.000 0.000 0.274 83 E C -1.650 175.067 176.600 0.194 0.000 0.948 83 E CA -0.583 55.881 56.400 0.106 0.000 0.802 83 E CB 2.432 32.166 29.700 0.057 0.000 1.137 83 E HN 0.497 nan 8.360 nan 0.000 0.397 84 F N 2.552 122.509 119.950 0.013 0.000 3.034 84 F HA 0.401 4.928 4.527 -0.000 0.000 0.371 84 F C 0.246 176.055 175.800 0.015 0.000 1.233 84 F CA 0.354 58.364 58.000 0.018 0.000 1.134 84 F CB 0.457 39.483 39.000 0.044 0.000 1.495 84 F HN 0.688 nan 8.300 nan 0.000 0.563 85 G N 3.480 112.057 108.800 -0.372 0.000 2.514 85 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.265 85 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.265 85 G C 0.702 175.527 174.900 -0.125 0.000 1.150 85 G CA 0.132 45.038 45.100 -0.322 0.000 0.959 85 G HN 1.545 nan 8.290 nan 0.000 0.556 86 A N -0.247 122.523 122.820 -0.083 0.000 2.275 86 A HA 0.647 4.967 4.320 -0.000 0.000 0.212 86 A C 1.231 178.816 177.584 0.001 0.000 1.201 86 A CA 1.613 53.629 52.037 -0.035 0.000 0.843 86 A CB -0.095 18.884 19.000 -0.034 0.000 0.873 86 A HN 1.452 nan 8.150 nan 0.000 0.492 87 S N 0.478 116.198 115.700 0.033 0.000 2.499 87 S HA 0.483 4.953 4.470 -0.000 0.000 0.279 87 S C -0.225 174.424 174.600 0.082 0.000 1.219 87 S CA -0.489 57.753 58.200 0.069 0.000 1.062 87 S CB 1.311 64.584 63.200 0.121 0.000 0.978 87 S HN 0.464 nan 8.310 nan 0.000 0.489 88 K N 2.789 123.223 120.400 0.057 0.000 2.443 88 K HA 0.632 4.952 4.320 -0.000 0.000 0.252 88 K C -1.554 175.072 176.600 0.043 0.000 0.933 88 K CA -0.588 55.731 56.287 0.053 0.000 0.792 88 K CB 1.292 33.813 32.500 0.035 0.000 1.185 88 K HN 0.682 nan 8.250 nan 0.000 0.425 89 I N 4.108 124.705 120.570 0.045 0.000 2.569 89 I HA 0.442 4.612 4.170 -0.000 0.000 0.296 89 I C -1.443 174.690 176.117 0.028 0.000 1.028 89 I CA -1.040 60.278 61.300 0.031 0.000 1.082 89 I CB 1.972 39.987 38.000 0.026 0.000 1.264 89 I HN 0.377 nan 8.210 nan 0.000 0.429 90 V N 7.502 127.428 119.914 0.021 0.000 2.540 90 V HA 0.477 4.597 4.120 -0.000 0.000 0.302 90 V C -0.538 175.566 176.094 0.018 0.000 1.035 90 V CA -0.676 61.638 62.300 0.022 0.000 0.873 90 V CB 1.728 33.563 31.823 0.020 0.000 0.992 90 V HN 0.441 nan 8.190 nan 0.000 0.428 91 L N 4.512 125.749 121.223 0.022 0.000 2.356 91 L HA 0.630 4.969 4.340 -0.000 0.000 0.277 91 L C -0.339 176.545 176.870 0.022 0.000 0.996 91 L CA -0.405 54.443 54.840 0.014 0.000 0.822 91 L CB 1.799 43.860 42.059 0.002 0.000 1.256 91 L HN 0.670 nan 8.230 nan 0.000 0.413 92 K N 5.869 126.279 120.400 0.015 0.000 2.640 92 K HA 0.401 4.721 4.320 -0.000 0.000 0.245 92 K C -2.497 174.111 176.600 0.012 0.000 0.962 92 K CA -1.553 54.747 56.287 0.021 0.000 0.896 92 K CB 2.196 34.708 32.500 0.020 0.000 1.147 92 K HN 0.250 nan 8.250 nan 0.000 0.445 93 P HA -0.092 nan 4.420 nan 0.000 0.264 93 P C -1.013 176.291 177.300 0.007 0.000 1.173 93 P CA 0.161 63.264 63.100 0.003 0.000 0.761 93 P CB 0.949 32.654 31.700 0.008 0.000 0.794 94 A N 2.563 125.385 122.820 0.002 0.000 2.384 94 A HA 0.707 5.027 4.320 -0.000 0.000 0.312 94 A C -0.196 177.390 177.584 0.004 0.000 1.113 94 A CA -0.683 51.356 52.037 0.004 0.000 0.779 94 A CB 1.406 20.408 19.000 0.002 0.000 1.307 94 A HN 0.599 nan 8.150 nan 0.000 0.436 95 A N 1.834 124.656 122.820 0.005 0.000 2.407 95 A HA 0.619 4.939 4.320 -0.000 0.000 0.248 95 A C -2.383 175.203 177.584 0.003 0.000 1.082 95 A CA -1.226 50.814 52.037 0.004 0.000 0.785 95 A CB -0.715 18.288 19.000 0.005 0.000 1.020 95 A HN 0.568 nan 8.150 nan 0.000 0.489 96 P HA 0.091 nan 4.420 nan 0.000 0.265 96 P C 0.845 178.147 177.300 0.003 0.000 1.167 96 P CA 2.352 65.454 63.100 0.003 0.000 0.760 96 P CB 0.288 31.990 31.700 0.003 0.000 0.783 97 G N 1.864 110.665 108.800 0.002 0.000 2.333 97 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.296 97 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.296 97 G C 0.652 175.553 174.900 0.002 0.000 1.059 97 G CA 0.453 45.554 45.100 0.002 0.000 1.050 97 G HN 0.514 nan 8.290 nan 0.000 0.508 98 T N -0.943 113.612 114.554 0.002 0.000 3.058 98 T HA 0.544 4.894 4.350 -0.000 0.000 0.247 98 T C 1.427 176.128 174.700 0.002 0.000 0.987 98 T CA 1.522 63.624 62.100 0.002 0.000 1.062 98 T CB 0.452 69.322 68.868 0.002 0.000 1.048 98 T HN 2.249 nan 8.240 nan 0.000 0.468 99 G N 1.483 110.283 108.800 0.002 0.000 2.662 99 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.686 99 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.686 99 G C -0.435 174.465 174.900 0.001 0.000 1.271 99 G CA -0.625 44.475 45.100 0.001 0.000 0.816 99 G HN 0.998 nan 8.290 nan 0.000 0.608 100 V N -0.153 119.761 119.914 0.000 0.000 2.408 100 V HA 0.711 4.830 4.120 -0.000 0.000 0.267 100 V C 0.797 176.891 176.094 -0.000 0.000 1.047 100 V CA -0.667 61.632 62.300 -0.001 0.000 0.937 100 V CB 1.128 32.950 31.823 -0.002 0.000 0.999 100 V HN 1.675 nan 8.190 nan 0.000 0.472 101 I N 3.321 123.891 120.570 -0.000 0.000 2.382 101 I HA 1.001 5.171 4.170 -0.000 0.000 0.285 101 I C -0.265 175.851 176.117 -0.000 0.000 1.007 101 I CA -0.667 60.633 61.300 0.000 0.000 1.142 101 I CB 0.466 38.467 38.000 0.001 0.000 1.289 101 I HN 1.074 nan 8.210 nan 0.000 0.453 102 A N 4.033 126.853 122.820 -0.001 0.000 2.438 102 A HA 0.803 5.123 4.320 -0.000 0.000 0.301 102 A C -0.088 177.495 177.584 -0.003 0.000 1.101 102 A CA -0.271 51.765 52.037 -0.002 0.000 0.621 102 A CB 0.370 19.368 19.000 -0.004 0.000 1.350 102 A HN 1.127 nan 8.150 nan 0.000 0.496 103 G N -1.338 107.459 108.800 -0.004 0.000 2.716 103 G HA2 0.548 4.508 3.960 -0.000 0.000 0.251 103 G HA3 0.548 4.508 3.960 -0.000 0.000 0.251 103 G C 1.148 176.044 174.900 -0.007 0.000 1.224 103 G CA 0.520 45.617 45.100 -0.005 0.000 0.891 103 G HN 1.913 nan 8.290 nan 0.000 0.561 104 A N -0.674 122.142 122.820 -0.006 0.000 1.969 104 A HA 0.078 4.398 4.320 -0.000 0.000 0.218 104 A C 2.446 180.024 177.584 -0.011 0.000 1.169 104 A CA 1.740 53.773 52.037 -0.006 0.000 0.635 104 A CB -0.383 18.615 19.000 -0.003 0.000 0.810 104 A HN 0.457 nan 8.150 nan 0.000 0.445 105 V N 1.137 121.041 119.914 -0.018 0.000 2.231 105 V HA -0.107 4.013 4.120 -0.000 0.000 0.240 105 V C -0.010 176.066 176.094 -0.030 0.000 1.039 105 V CA 2.079 64.361 62.300 -0.029 0.000 0.998 105 V CB -1.508 30.289 31.823 -0.043 0.000 0.639 105 V HN 0.412 nan 8.190 nan 0.000 0.451 106 P HA -0.262 nan 4.420 nan 0.000 0.216 106 P C 1.631 178.920 177.300 -0.019 0.000 1.150 106 P CA 1.977 65.063 63.100 -0.024 0.000 0.843 106 P CB -0.152 31.538 31.700 -0.016 0.000 0.787 107 R N 0.746 121.238 120.500 -0.014 0.000 2.088 107 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 107 R C 2.391 178.685 176.300 -0.009 0.000 1.136 107 R CA 2.227 58.321 56.100 -0.009 0.000 0.926 107 R CB -1.356 28.941 30.300 -0.006 0.000 0.837 107 R HN 0.024 nan 8.270 nan 0.000 0.429 108 A N 1.361 124.175 122.820 -0.010 0.000 1.944 108 A HA -0.264 4.056 4.320 -0.000 0.000 0.222 108 A C 2.301 179.878 177.584 -0.010 0.000 1.237 108 A CA 2.321 54.353 52.037 -0.008 0.000 0.668 108 A CB -0.879 18.115 19.000 -0.010 0.000 0.830 108 A HN 0.521 nan 8.150 nan 0.000 0.471 109 I N -0.752 119.807 120.570 -0.019 0.000 2.133 109 I HA -0.252 3.918 4.170 -0.000 0.000 0.238 109 I C 2.498 178.605 176.117 -0.017 0.000 1.074 109 I CA 1.367 62.654 61.300 -0.022 0.000 1.342 109 I CB -0.540 37.441 38.000 -0.031 0.000 1.053 109 I HN 0.318 nan 8.210 nan 0.000 0.404 110 L N 0.506 121.720 121.223 -0.016 0.000 2.013 110 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 110 L C 2.609 179.475 176.870 -0.006 0.000 1.073 110 L CA 1.655 56.487 54.840 -0.013 0.000 0.753 110 L CB -0.775 41.277 42.059 -0.013 0.000 0.890 110 L HN 0.302 nan 8.230 nan 0.000 0.432 111 E N 0.214 120.413 120.200 -0.003 0.000 2.049 111 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 111 E C 2.224 178.829 176.600 0.009 0.000 1.007 111 E CA 1.297 57.699 56.400 0.003 0.000 0.809 111 E CB -0.226 29.477 29.700 0.005 0.000 0.749 111 E HN 0.479 nan 8.360 nan 0.000 0.450 112 L N 0.177 121.405 121.223 0.009 0.000 2.465 112 L HA -0.049 4.291 4.340 -0.000 0.000 0.224 112 L C 2.283 179.164 176.870 0.017 0.000 1.145 112 L CA 0.301 55.151 54.840 0.018 0.000 0.834 112 L CB -0.305 41.762 42.059 0.013 0.000 0.944 112 L HN 0.135 nan 8.230 nan 0.000 0.451 113 A N -0.259 122.563 122.820 0.005 0.000 2.021 113 A HA 0.259 4.579 4.320 -0.000 0.000 0.216 113 A C 1.752 179.343 177.584 0.012 0.000 1.163 113 A CA 1.033 53.072 52.037 0.002 0.000 0.676 113 A CB -0.111 18.883 19.000 -0.011 0.000 0.818 113 A HN 0.473 nan 8.150 nan 0.000 0.453 114 G N -1.695 107.112 108.800 0.012 0.000 2.148 114 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.157 114 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.157 114 G C 0.009 174.912 174.900 0.005 0.000 1.012 114 G CA -0.117 44.991 45.100 0.013 0.000 0.677 114 G HN 0.734 nan 8.290 nan 0.000 0.506 115 V N 0.561 120.475 119.914 -0.000 0.000 2.834 115 V HA 0.612 4.732 4.120 -0.000 0.000 0.301 115 V C 1.383 177.476 176.094 -0.001 0.000 1.066 115 V CA 0.877 63.175 62.300 -0.004 0.000 1.052 115 V CB 1.392 33.209 31.823 -0.009 0.000 1.021 115 V HN 0.317 nan 8.190 nan 0.000 0.480 116 T N 0.586 115.139 114.554 -0.002 0.000 3.114 116 T HA 0.162 4.512 4.350 -0.000 0.000 0.240 116 T C -0.052 174.647 174.700 -0.001 0.000 0.983 116 T CA 0.193 62.293 62.100 0.000 0.000 1.151 116 T CB 0.317 69.186 68.868 0.001 0.000 0.974 116 T HN 0.780 nan 8.240 nan 0.000 0.442 117 D N 0.859 121.258 120.400 -0.002 0.000 2.787 117 D HA 0.627 5.267 4.640 -0.000 0.000 0.246 117 D C -1.292 175.006 176.300 -0.003 0.000 1.150 117 D CA -0.363 53.636 54.000 -0.001 0.000 0.864 117 D CB 2.870 43.670 40.800 -0.000 0.000 1.481 117 D HN 0.179 nan 8.370 nan 0.000 0.509 118 I N 1.062 121.630 120.570 -0.003 0.000 2.744 118 I HA 0.138 4.308 4.170 -0.000 0.000 0.285 118 I C -2.091 174.025 176.117 -0.001 0.000 1.530 118 I CA -0.365 60.933 61.300 -0.004 0.000 1.064 118 I CB 1.388 39.383 38.000 -0.009 0.000 1.429 118 I HN 0.330 nan 8.210 nan 0.000 0.425 119 L N 6.940 128.164 121.223 0.002 0.000 2.305 119 L HA 0.735 5.075 4.340 -0.000 0.000 0.281 119 L C -0.137 176.735 176.870 0.004 0.000 1.085 119 L CA -0.325 54.517 54.840 0.004 0.000 0.813 119 L CB 1.259 43.322 42.059 0.006 0.000 1.157 119 L HN 0.793 nan 8.230 nan 0.000 0.436 120 T N 0.230 114.786 114.554 0.004 0.000 2.923 120 T HA 0.591 4.941 4.350 -0.000 0.000 0.311 120 T C -0.858 173.845 174.700 0.005 0.000 1.183 120 T CA -1.024 61.079 62.100 0.005 0.000 1.020 120 T CB 2.816 71.685 68.868 0.001 0.000 1.165 120 T HN 0.409 nan 8.240 nan 0.000 0.482 121 K N 0.713 121.117 120.400 0.007 0.000 2.468 121 K HA 0.501 4.821 4.320 -0.000 0.000 0.252 121 K C -1.132 175.474 176.600 0.009 0.000 0.932 121 K CA -0.451 55.840 56.287 0.008 0.000 0.794 121 K CB 2.032 34.537 32.500 0.009 0.000 1.241 121 K HN 0.730 nan 8.250 nan 0.000 0.428 122 E N 3.682 123.886 120.200 0.007 0.000 2.200 122 E HA 0.365 4.715 4.350 -0.000 0.000 0.283 122 E C -0.747 175.860 176.600 0.010 0.000 1.015 122 E CA -0.491 55.915 56.400 0.009 0.000 0.819 122 E CB 0.970 30.674 29.700 0.005 0.000 1.081 122 E HN 0.366 nan 8.360 nan 0.000 0.397 123 L N 2.277 123.509 121.223 0.015 0.000 2.401 123 L HA 0.650 4.990 4.340 -0.000 0.000 0.266 123 L C 0.442 177.321 176.870 0.015 0.000 0.991 123 L CA -0.662 54.186 54.840 0.013 0.000 0.818 123 L CB 1.930 43.997 42.059 0.014 0.000 1.321 123 L HN 0.838 nan 8.230 nan 0.000 0.413 124 G N 1.422 110.228 108.800 0.010 0.000 2.660 124 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 124 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 124 G C -0.218 174.686 174.900 0.007 0.000 1.345 124 G CA -0.208 44.897 45.100 0.007 0.000 0.877 124 G HN 0.876 nan 8.290 nan 0.000 0.549 125 S N -0.369 115.333 115.700 0.004 0.000 2.626 125 S HA 0.132 4.602 4.470 -0.000 0.000 0.303 125 S C 1.361 175.966 174.600 0.008 0.000 1.256 125 S CA 1.152 59.354 58.200 0.002 0.000 1.069 125 S CB 0.152 63.351 63.200 -0.002 0.000 0.807 125 S HN 0.720 nan 8.310 nan 0.000 0.500 126 R N 3.057 123.559 120.500 0.002 0.000 2.480 126 R HA 0.142 4.482 4.340 -0.000 0.000 0.277 126 R C 0.288 176.584 176.300 -0.007 0.000 1.008 126 R CA -0.326 55.774 56.100 0.000 0.000 1.090 126 R CB -0.227 30.072 30.300 -0.001 0.000 1.234 126 R HN 0.605 nan 8.270 nan 0.000 0.549 127 N N 2.425 121.120 118.700 -0.007 0.000 2.417 127 N HA -0.035 4.705 4.740 -0.000 0.000 0.272 127 N C -1.821 173.664 175.510 -0.041 0.000 1.304 127 N CA -1.221 51.816 53.050 -0.021 0.000 0.906 127 N CB 1.170 39.648 38.487 -0.016 0.000 1.135 127 N HN -0.053 nan 8.380 nan 0.000 0.483 128 P HA -0.216 nan 4.420 nan 0.000 0.216 128 P C 1.664 178.863 177.300 -0.169 0.000 1.167 128 P CA 1.380 64.427 63.100 -0.089 0.000 0.914 128 P CB 0.221 31.877 31.700 -0.073 0.000 0.793 129 I N -0.997 119.435 120.570 -0.230 0.000 2.091 129 I HA -0.365 3.805 4.170 -0.000 0.000 0.240 129 I C 2.070 177.937 176.117 -0.416 0.000 1.046 129 I CA 1.924 62.963 61.300 -0.434 0.000 1.306 129 I CB -0.891 36.846 38.000 -0.438 0.000 1.018 129 I HN 0.026 nan 8.210 nan 0.000 0.404 130 N N 0.792 119.432 118.700 -0.101 0.000 2.084 130 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 130 N C 1.807 177.375 175.510 0.097 0.000 1.030 130 N CA 1.302 54.462 53.050 0.183 0.000 0.849 130 N CB -0.330 38.310 38.487 0.256 0.000 1.012 130 N HN 0.264 nan 8.380 nan 0.000 0.423 131 I N 1.601 122.176 120.570 0.007 0.000 2.208 131 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 131 I C 2.364 178.440 176.117 -0.068 0.000 1.097 131 I CA 0.715 62.011 61.300 -0.006 0.000 1.363 131 I CB -1.626 36.361 38.000 -0.020 0.000 1.051 131 I HN 0.011 nan 8.210 nan 0.000 0.413 132 A N 0.681 123.403 122.820 -0.163 0.000 1.849 132 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 132 A C 2.366 179.844 177.584 -0.177 0.000 1.202 132 A CA 1.823 53.734 52.037 -0.211 0.000 0.629 132 A CB -1.398 17.388 19.000 -0.357 0.000 0.834 132 A HN 0.432 nan 8.150 nan 0.000 0.447 133 Y N -0.383 119.760 120.300 -0.260 0.000 2.081 133 Y HA -0.241 4.309 4.550 -0.000 0.000 0.280 133 Y C 3.063 178.699 175.900 -0.440 0.000 1.163 133 Y CA 0.708 58.523 58.100 -0.476 0.000 1.135 133 Y CB -0.430 37.451 38.460 -0.964 0.000 0.970 133 Y HN 0.403 nan 8.280 nan 0.000 0.498 134 A N 0.126 122.856 122.820 -0.150 0.000 1.915 134 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 134 A C 2.196 179.764 177.584 -0.028 0.000 1.198 134 A CA 2.665 54.689 52.037 -0.023 0.000 0.647 134 A CB -1.379 17.677 19.000 0.093 0.000 0.825 134 A HN 0.475 nan 8.150 nan 0.000 0.456 135 T N -0.100 114.432 114.554 -0.036 0.000 2.737 135 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 135 T C 1.990 176.668 174.700 -0.037 0.000 1.038 135 T CA 1.593 63.675 62.100 -0.030 0.000 1.144 135 T CB -0.272 68.574 68.868 -0.037 0.000 0.866 135 T HN 0.317 nan 8.240 nan 0.000 0.434 136 M N 1.358 120.930 119.600 -0.046 0.000 2.443 136 M HA -0.097 4.383 4.480 -0.000 0.000 0.267 136 M C 2.363 178.632 176.300 -0.051 0.000 1.069 136 M CA 1.566 56.840 55.300 -0.043 0.000 1.085 136 M CB -1.426 31.157 32.600 -0.029 0.000 1.243 136 M HN 0.103 nan 8.290 nan 0.000 0.464 137 E N 0.258 120.410 120.200 -0.080 0.000 2.200 137 E HA -0.227 4.123 4.350 -0.000 0.000 0.211 137 E C 1.927 178.514 176.600 -0.022 0.000 1.048 137 E CA 1.765 58.129 56.400 -0.060 0.000 0.851 137 E CB -0.545 29.114 29.700 -0.068 0.000 0.747 137 E HN 0.529 nan 8.360 nan 0.000 0.462 138 A N 1.029 123.840 122.820 -0.015 0.000 1.836 138 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 138 A C 2.493 180.072 177.584 -0.008 0.000 1.214 138 A CA 2.022 54.059 52.037 0.002 0.000 0.636 138 A CB -1.174 17.826 19.000 0.000 0.000 0.847 138 A HN 0.274 nan 8.150 nan 0.000 0.451 139 L N -1.134 120.075 121.223 -0.024 0.000 2.030 139 L HA -0.294 4.046 4.340 -0.000 0.000 0.222 139 L C 2.721 179.575 176.870 -0.027 0.000 1.082 139 L CA 2.150 56.969 54.840 -0.035 0.000 0.785 139 L CB -0.592 41.446 42.059 -0.036 0.000 0.895 139 L HN 0.463 nan 8.230 nan 0.000 0.439 140 R N -0.017 120.469 120.500 -0.022 0.000 2.417 140 R HA -0.172 4.168 4.340 -0.000 0.000 0.220 140 R C 1.390 177.689 176.300 -0.001 0.000 1.128 140 R CA 0.970 57.060 56.100 -0.016 0.000 1.048 140 R CB 0.028 30.314 30.300 -0.024 0.000 0.835 140 R HN 0.538 nan 8.270 nan 0.000 0.483 141 Q N -0.565 119.240 119.800 0.009 0.000 2.149 141 Q HA 0.216 4.556 4.340 -0.000 0.000 0.221 141 Q C -0.600 175.442 176.000 0.070 0.000 0.807 141 Q CA -0.309 55.516 55.803 0.038 0.000 1.000 141 Q CB 0.944 29.710 28.738 0.047 0.000 1.157 141 Q HN 0.229 nan 8.270 nan 0.000 0.487 142 L N 1.573 122.805 121.223 0.016 0.000 2.417 142 L HA 0.365 4.705 4.340 -0.000 0.000 0.268 142 L C 0.182 177.080 176.870 0.047 0.000 1.158 142 L CA -0.231 54.588 54.840 -0.035 0.000 0.819 142 L CB 0.392 42.345 42.059 -0.176 0.000 1.112 142 L HN -0.003 nan 8.230 nan 0.000 0.458 143 R N 0.523 121.109 120.500 0.142 0.000 2.808 143 R HA 0.601 4.940 4.340 -0.000 0.000 0.272 143 R C -0.914 175.466 176.300 0.134 0.000 0.995 143 R CA -0.834 55.346 56.100 0.133 0.000 0.917 143 R CB 2.009 32.397 30.300 0.147 0.000 1.217 143 R HN 0.667 nan 8.270 nan 0.000 0.471 144 T N -2.164 112.437 114.554 0.079 0.000 2.885 144 T HA 0.298 4.648 4.350 -0.000 0.000 0.285 144 T C 1.017 175.750 174.700 0.054 0.000 1.019 144 T CA -1.000 61.138 62.100 0.064 0.000 1.010 144 T CB 2.569 71.457 68.868 0.033 0.000 1.022 144 T HN 0.571 nan 8.240 nan 0.000 0.466 145 K N 1.164 121.593 120.400 0.049 0.000 2.207 145 K HA -0.276 4.044 4.320 -0.000 0.000 0.208 145 K C 2.071 178.686 176.600 0.025 0.000 1.046 145 K CA 1.828 58.135 56.287 0.033 0.000 0.929 145 K CB -0.657 31.859 32.500 0.026 0.000 0.720 145 K HN 0.732 nan 8.250 nan 0.000 0.463 146 A N 2.282 125.117 122.820 0.024 0.000 1.821 146 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 146 A C 1.595 179.190 177.584 0.019 0.000 1.216 146 A CA 2.023 54.072 52.037 0.019 0.000 0.615 146 A CB -1.026 17.985 19.000 0.017 0.000 0.862 146 A HN 0.694 nan 8.150 nan 0.000 0.450 147 D N -0.188 120.225 120.400 0.022 0.000 2.403 147 D HA -0.026 4.614 4.640 -0.000 0.000 0.227 147 D C 1.328 177.641 176.300 0.022 0.000 0.995 147 D CA 1.016 55.029 54.000 0.021 0.000 0.928 147 D CB -0.517 40.297 40.800 0.022 0.000 0.887 147 D HN 0.207 nan 8.370 nan 0.000 0.529 148 V N 1.274 121.201 119.914 0.023 0.000 2.341 148 V HA -0.145 3.975 4.120 -0.000 0.000 0.240 148 V C 2.360 178.460 176.094 0.011 0.000 1.035 148 V CA 1.473 63.784 62.300 0.018 0.000 1.033 148 V CB -0.587 31.247 31.823 0.018 0.000 0.678 148 V HN 0.314 nan 8.190 nan 0.000 0.464 149 E N 1.259 121.466 120.200 0.011 0.000 2.510 149 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 149 E C 2.003 178.607 176.600 0.007 0.000 1.072 149 E CA 0.815 57.220 56.400 0.007 0.000 0.883 149 E CB -0.349 29.355 29.700 0.007 0.000 0.818 149 E HN 0.538 nan 8.360 nan 0.000 0.548 150 R N 0.927 121.433 120.500 0.009 0.000 2.310 150 R HA 0.118 4.458 4.340 -0.000 0.000 0.202 150 R C 1.451 177.755 176.300 0.007 0.000 0.933 150 R CA 0.052 56.157 56.100 0.008 0.000 1.054 150 R CB 0.203 30.508 30.300 0.010 0.000 0.985 150 R HN 0.241 nan 8.270 nan 0.000 0.489 151 L N -0.167 121.060 121.223 0.007 0.000 2.638 151 L HA 0.274 4.614 4.340 -0.000 0.000 0.232 151 L C 0.112 176.984 176.870 0.003 0.000 1.099 151 L CA 0.069 54.912 54.840 0.005 0.000 0.883 151 L CB 0.380 42.442 42.059 0.006 0.000 1.136 151 L HN -0.003 nan 8.230 nan 0.000 0.492 152 R N 0.422 120.923 120.500 0.003 0.000 2.320 152 R HA 0.332 4.672 4.340 -0.000 0.000 0.319 152 R C -0.051 176.250 176.300 0.002 0.000 0.969 152 R CA -0.365 55.736 56.100 0.001 0.000 0.857 152 R CB 1.517 31.817 30.300 0.000 0.000 1.160 152 R HN -0.126 nan 8.270 nan 0.000 0.491 153 K N 0.438 120.839 120.400 0.002 0.000 2.757 153 K HA 0.273 4.593 4.320 -0.000 0.000 0.201 153 K C 0.636 177.237 176.600 0.001 0.000 1.495 153 K CA 0.530 56.818 56.287 0.002 0.000 1.090 153 K CB 1.265 33.767 32.500 0.003 0.000 1.796 153 K HN 0.690 nan 8.250 nan 0.000 0.523 154 G N 1.114 109.915 108.800 0.001 0.000 3.678 154 G HA2 0.413 4.373 3.960 -0.000 0.000 0.235 154 G HA3 0.413 4.373 3.960 -0.000 0.000 0.235 154 G C -0.494 174.406 174.900 0.001 0.000 3.905 154 G CA 0.365 45.465 45.100 0.001 0.000 0.513 154 G HN 0.388 nan 8.290 nan 0.000 0.266 155 E N 0.000 120.201 120.200 0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440