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 3ia8_1_B DATA FIRST_RESID 3 DATA SEQUENCE PPKXNPVVEP LSWXLGTWLS DPPGAGTYPT LQPFQYLEEV HISHVGQPXL DATA SEQUENCE NFSFNSFHPD TRKPXHRECG FIRLKPDTNK VAFVSAQNTG VVEVEEGEVN DATA SEQUENCE GQELCIASHS IARISFAKEP HVEQITRKFR LNSEGKLEQT VSXATTTQPX DATA SEQUENCE TQHLHVTYKK VT 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.298 177.300 -0.003 0.000 1.155 3 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 3 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 4 P HA 0.364 nan 4.420 nan 0.000 0.271 4 P C 0.216 177.586 177.300 0.117 0.000 1.216 4 P CA -0.475 62.643 63.100 0.030 0.000 0.776 4 P CB 0.960 32.660 31.700 -0.001 0.000 0.881 8 P HA -0.067 nan 4.420 nan 0.000 0.218 8 P C 1.485 178.778 177.300 -0.012 0.000 1.148 8 P CA 0.715 63.805 63.100 -0.016 0.000 0.822 8 P CB 0.505 32.203 31.700 -0.003 0.000 0.784 9 V N 0.044 119.952 119.914 -0.009 0.000 2.453 9 V HA -0.196 3.923 4.120 -0.000 0.000 0.252 9 V C 2.320 178.411 176.094 -0.005 0.000 1.068 9 V CA 2.154 64.454 62.300 -0.001 0.000 1.070 9 V CB -1.275 30.549 31.823 0.003 0.000 0.664 9 V HN 0.127 nan 8.190 nan 0.000 0.461 10 V N -2.118 117.777 119.914 -0.031 0.000 3.649 10 V HA 0.095 4.215 4.120 -0.000 0.000 0.275 10 V C 2.121 178.189 176.094 -0.044 0.000 1.281 10 V CA 1.176 63.448 62.300 -0.047 0.000 1.143 10 V CB -0.010 31.762 31.823 -0.085 0.000 0.892 10 V HN 0.532 nan 8.190 nan 0.000 0.441 11 E N 2.456 122.643 120.200 -0.021 0.000 2.114 11 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 11 E C -0.221 176.415 176.600 0.061 0.000 1.008 11 E CA 2.497 58.903 56.400 0.010 0.000 0.810 11 E CB -1.323 28.390 29.700 0.021 0.000 0.739 11 E HN 0.573 nan 8.360 nan 0.000 0.456 12 P HA -0.059 nan 4.420 nan 0.000 0.228 12 P C 0.991 178.423 177.300 0.221 0.000 1.151 12 P CA 0.955 64.148 63.100 0.156 0.000 0.770 12 P CB -0.072 31.705 31.700 0.127 0.000 0.786 13 L N -1.371 119.860 121.223 0.014 0.000 2.808 13 L HA 0.139 4.478 4.340 -0.000 0.000 0.246 13 L C 1.795 178.380 176.870 -0.475 0.000 1.153 13 L CA 0.269 54.923 54.840 -0.310 0.000 0.956 13 L CB -0.306 41.595 42.059 -0.263 0.000 1.270 13 L HN 0.015 nan 8.230 nan 0.000 0.528 14 S N -0.328 115.284 115.700 -0.146 0.000 2.474 14 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 14 S C 0.985 175.584 174.600 -0.001 0.000 0.997 14 S CA -0.269 57.889 58.200 -0.069 0.000 0.949 14 S CB -0.375 62.837 63.200 0.019 0.000 0.766 14 S HN 0.471 nan 8.310 nan 0.000 0.517 18 G N 0.676 109.577 108.800 0.169 0.000 2.368 18 G HA2 0.303 4.263 3.960 -0.000 0.000 0.302 18 G HA3 0.303 4.263 3.960 -0.000 0.000 0.302 18 G C -1.481 173.303 174.900 -0.193 0.000 1.329 18 G CA -0.651 44.333 45.100 -0.193 0.000 0.935 18 G HN 0.366 nan 8.290 nan 0.000 0.590 19 T N 0.770 115.120 114.554 -0.340 0.000 2.767 19 T HA 0.622 4.971 4.350 -0.000 0.000 0.284 19 T C -1.030 173.461 174.700 -0.347 0.000 0.973 19 T CA 0.187 62.191 62.100 -0.161 0.000 0.996 19 T CB 0.658 69.536 68.868 0.016 0.000 0.927 19 T HN 0.456 nan 8.240 nan 0.000 0.456 20 W N 2.636 123.862 121.300 -0.123 0.000 2.844 20 W HA 0.734 5.394 4.660 -0.000 0.000 0.340 20 W C -0.871 175.628 176.519 -0.034 0.000 1.093 20 W CA -0.977 56.313 57.345 -0.090 0.000 1.212 20 W CB 1.331 30.649 29.460 -0.237 0.000 1.422 20 W HN 0.408 nan 8.180 nan 0.000 0.515 21 L N 2.615 124.045 121.223 0.346 0.000 2.408 21 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 21 L C 0.057 177.122 176.870 0.325 0.000 0.986 21 L CA -0.586 54.426 54.840 0.288 0.000 0.820 21 L CB 1.889 44.035 42.059 0.146 0.000 1.303 21 L HN 0.420 nan 8.230 nan 0.000 0.411 22 S N 2.253 118.108 115.700 0.258 0.000 2.515 22 S HA 0.380 4.850 4.470 -0.000 0.000 0.285 22 S C -0.357 174.209 174.600 -0.057 0.000 1.265 22 S CA -0.250 57.923 58.200 -0.045 0.000 1.079 22 S CB 0.183 63.274 63.200 -0.181 0.000 0.877 22 S HN 0.687 nan 8.310 nan 0.000 0.493 23 D N 3.469 123.812 120.400 -0.096 0.000 2.613 23 D HA 0.406 5.045 4.640 -0.000 0.000 0.230 23 D C -2.640 173.601 176.300 -0.099 0.000 1.365 23 D CA -1.391 52.569 54.000 -0.066 0.000 0.976 23 D CB 2.191 42.990 40.800 -0.001 0.000 1.415 23 D HN 0.339 nan 8.370 nan 0.000 0.589 24 P HA 0.336 nan 4.420 nan 0.000 0.293 24 P C -2.632 174.553 177.300 -0.192 0.000 1.298 24 P CA -1.105 61.922 63.100 -0.121 0.000 0.757 24 P CB -0.510 31.127 31.700 -0.106 0.000 1.262 25 P HA 0.065 nan 4.420 nan 0.000 0.268 25 P C 0.453 177.478 177.300 -0.459 0.000 1.208 25 P CA 0.487 63.420 63.100 -0.278 0.000 0.777 25 P CB -0.151 31.431 31.700 -0.196 0.000 0.875 26 G N 1.067 109.382 108.800 -0.808 0.000 2.554 26 G HA2 0.392 4.352 3.960 -0.000 0.000 0.238 26 G HA3 0.392 4.352 3.960 -0.000 0.000 0.238 26 G C -0.637 173.786 174.900 -0.795 0.000 1.259 26 G CA -0.098 44.318 45.100 -1.141 0.000 0.843 26 G HN 0.588 nan 8.290 nan 0.000 0.582 27 A N 0.727 123.274 122.820 -0.455 0.000 2.287 27 A HA 0.791 5.110 4.320 -0.000 0.000 0.317 27 A C 0.389 177.792 177.584 -0.301 0.000 1.220 27 A CA 0.014 51.870 52.037 -0.301 0.000 0.835 27 A CB 1.298 20.184 19.000 -0.191 0.000 1.180 27 A HN 1.356 nan 8.150 nan 0.000 0.500 28 G N 1.255 109.626 108.800 -0.714 0.000 2.415 28 G HA2 0.690 4.650 3.960 -0.000 0.000 0.327 28 G HA3 0.690 4.650 3.960 -0.000 0.000 0.327 28 G C -0.299 174.104 174.900 -0.829 0.000 1.182 28 G CA 0.080 44.465 45.100 -1.192 0.000 0.924 28 G HN 1.334 nan 8.290 nan 0.000 0.470 29 T N -1.728 112.699 114.554 -0.212 0.000 2.802 29 T HA 0.704 5.054 4.350 -0.000 0.000 0.311 29 T C -1.644 173.320 174.700 0.441 0.000 1.405 29 T CA -0.886 61.275 62.100 0.103 0.000 1.016 29 T CB 2.150 71.038 68.868 0.033 0.000 1.352 29 T HN 0.873 nan 8.240 nan 0.000 0.498 30 Y N 0.092 120.482 120.300 0.151 0.000 2.638 30 Y HA 0.447 4.997 4.550 -0.000 0.000 0.334 30 Y C -2.566 173.370 175.900 0.060 0.000 1.182 30 Y CA -1.806 56.357 58.100 0.104 0.000 1.102 30 Y CB 1.555 40.065 38.460 0.084 0.000 1.343 30 Y HN 0.503 nan 8.280 nan 0.000 0.463 31 P HA -0.078 nan 4.420 nan 0.000 0.225 31 P C 0.912 178.190 177.300 -0.037 0.000 1.148 31 P CA 2.281 65.285 63.100 -0.161 0.000 0.779 31 P CB 0.153 31.692 31.700 -0.268 0.000 0.780 32 T N -4.801 109.781 114.554 0.047 0.000 3.086 32 T HA 0.247 4.597 4.350 -0.000 0.000 0.250 32 T C 0.424 175.203 174.700 0.132 0.000 1.074 32 T CA -0.010 62.148 62.100 0.097 0.000 0.988 32 T CB -0.353 68.597 68.868 0.137 0.000 0.988 32 T HN -0.067 nan 8.240 nan 0.000 0.530 33 L N 1.086 122.416 121.223 0.178 0.000 2.354 33 L HA 0.511 4.851 4.340 -0.000 0.000 0.269 33 L C -0.038 176.941 176.870 0.182 0.000 1.005 33 L CA -1.152 53.810 54.840 0.204 0.000 0.819 33 L CB 2.298 44.552 42.059 0.326 0.000 1.311 33 L HN 0.090 nan 8.230 nan 0.000 0.423 34 Q N 2.356 122.260 119.800 0.173 0.000 2.332 34 Q HA 0.248 4.587 4.340 -0.000 0.000 0.263 34 Q C -2.242 173.900 176.000 0.237 0.000 0.979 34 Q CA -1.537 54.362 55.803 0.160 0.000 0.885 34 Q CB 1.237 30.053 28.738 0.130 0.000 1.218 34 Q HN 0.262 nan 8.270 nan 0.000 0.405 35 P HA 0.061 nan 4.420 nan 0.000 0.269 35 P C -1.147 176.267 177.300 0.190 0.000 1.209 35 P CA 0.317 63.481 63.100 0.107 0.000 0.776 35 P CB 0.211 31.922 31.700 0.018 0.000 0.876 36 F N -1.056 118.924 119.950 0.050 0.000 2.664 36 F HA 0.674 5.201 4.527 -0.000 0.000 0.317 36 F C -0.745 175.083 175.800 0.047 0.000 1.108 36 F CA -1.194 56.831 58.000 0.042 0.000 0.957 36 F CB 1.325 40.355 39.000 0.051 0.000 1.365 36 F HN 0.177 nan 8.300 nan 0.000 0.475 37 Q N 0.526 120.444 119.800 0.197 0.000 2.416 37 Q HA 0.625 4.965 4.340 -0.000 0.000 0.279 37 Q C -1.929 174.227 176.000 0.261 0.000 1.101 37 Q CA -1.156 54.684 55.803 0.062 0.000 0.830 37 Q CB 3.279 31.988 28.738 -0.049 0.000 1.402 37 Q HN 0.775 nan 8.270 nan 0.000 0.445 38 Y N -1.964 118.351 120.300 0.025 0.000 2.581 38 Y HA 0.614 5.164 4.550 -0.001 0.000 0.337 38 Y C -1.855 174.082 175.900 0.062 0.000 1.108 38 Y CA -1.293 56.849 58.100 0.071 0.000 1.033 38 Y CB 0.853 39.403 38.460 0.151 0.000 1.318 38 Y HN 0.430 nan 8.280 nan 0.000 0.459 39 L N 2.516 123.885 121.223 0.245 0.000 2.343 39 L HA 0.607 4.947 4.340 -0.000 0.000 0.275 39 L C -0.356 176.769 176.870 0.426 0.000 1.056 39 L CA -0.619 54.348 54.840 0.211 0.000 0.804 39 L CB 1.825 44.020 42.059 0.226 0.000 1.203 39 L HN 0.837 nan 8.230 nan 0.000 0.440 40 E N 1.737 122.147 120.200 0.349 0.000 2.290 40 E HA 0.321 4.671 4.350 -0.000 0.000 0.274 40 E C -1.512 175.332 176.600 0.407 0.000 0.889 40 E CA -0.602 56.077 56.400 0.464 0.000 0.760 40 E CB 1.965 31.971 29.700 0.512 0.000 1.206 40 E HN 0.543 nan 8.360 nan 0.000 0.419 41 E N 2.197 122.638 120.200 0.401 0.000 2.151 41 E HA 0.406 4.756 4.350 -0.000 0.000 0.275 41 E C -1.187 175.439 176.600 0.043 0.000 0.936 41 E CA -0.778 55.738 56.400 0.192 0.000 0.777 41 E CB 2.363 32.209 29.700 0.244 0.000 1.108 41 E HN 0.100 nan 8.360 nan 0.000 0.401 42 V N 3.765 123.597 119.914 -0.136 0.000 2.407 42 V HA 0.235 4.355 4.120 -0.000 0.000 0.291 42 V C -1.106 174.940 176.094 -0.080 0.000 1.018 42 V CA -0.808 61.458 62.300 -0.057 0.000 0.842 42 V CB 1.101 32.675 31.823 -0.415 0.000 0.996 42 V HN 0.694 nan 8.190 nan 0.000 0.426 43 H N 5.089 124.361 119.070 0.335 0.000 2.595 43 H HA 0.645 5.201 4.556 -0.000 0.000 0.313 43 H C -0.566 174.909 175.328 0.245 0.000 1.023 43 H CA -0.339 55.850 56.048 0.236 0.000 1.218 43 H CB 1.218 31.067 29.762 0.144 0.000 1.403 43 H HN 0.502 nan 8.280 nan 0.000 0.477 44 I N 3.249 124.017 120.570 0.330 0.000 2.418 44 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 44 I C -0.269 175.957 176.117 0.180 0.000 1.008 44 I CA -0.411 61.039 61.300 0.250 0.000 1.104 44 I CB 1.285 39.418 38.000 0.222 0.000 1.264 44 I HN 0.638 nan 8.210 nan 0.000 0.438 45 S N 3.978 119.757 115.700 0.132 0.000 2.720 45 S HA 0.793 5.263 4.470 -0.000 0.000 0.287 45 S C -1.011 173.675 174.600 0.143 0.000 1.168 45 S CA -0.820 57.442 58.200 0.103 0.000 0.832 45 S CB 2.283 65.504 63.200 0.034 0.000 1.166 45 S HN 0.802 nan 8.310 nan 0.000 0.493 46 H N -2.448 116.638 119.070 0.026 0.000 3.008 46 H HA 0.734 5.289 4.556 -0.000 0.000 0.354 46 H C -0.552 174.788 175.328 0.021 0.000 1.252 46 H CA -0.883 55.182 56.048 0.028 0.000 1.117 46 H CB 1.556 31.332 29.762 0.023 0.000 1.857 46 H HN 0.891 nan 8.280 nan 0.000 0.547 47 V N -1.063 118.844 119.914 -0.011 0.000 2.909 47 V HA 0.605 4.725 4.120 -0.000 0.000 0.362 47 V C 1.112 177.248 176.094 0.071 0.000 1.356 47 V CA 0.123 62.382 62.300 -0.070 0.000 1.195 47 V CB -0.071 31.733 31.823 -0.032 0.000 1.256 47 V HN 1.594 nan 8.190 nan 0.000 0.567 48 G N 0.140 109.128 108.800 0.313 0.000 2.176 48 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.253 48 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.253 48 G C 0.161 175.137 174.900 0.127 0.000 0.979 48 G CA 0.524 45.766 45.100 0.236 0.000 0.641 48 G HN 0.689 nan 8.290 nan 0.000 0.530 49 Q N 0.808 120.677 119.800 0.114 0.000 2.318 49 Q HA 0.502 4.842 4.340 -0.000 0.000 0.222 49 Q C -1.898 174.129 176.000 0.045 0.000 1.003 49 Q CA -1.473 54.363 55.803 0.055 0.000 0.936 49 Q CB 1.076 29.833 28.738 0.031 0.000 1.204 49 Q HN 0.328 nan 8.270 nan 0.000 0.524 53 N N 1.693 120.435 118.700 0.069 0.000 2.361 53 N HA 0.789 5.529 4.740 -0.000 0.000 0.302 53 N C -1.221 174.217 175.510 -0.121 0.000 1.074 53 N CA -0.278 52.683 53.050 -0.148 0.000 0.850 53 N CB 2.189 40.605 38.487 -0.119 0.000 1.228 53 N HN 0.453 nan 8.380 nan 0.000 0.491 54 F N -1.391 118.311 119.950 -0.413 0.000 2.613 54 F HA 0.744 5.270 4.527 -0.000 0.000 0.310 54 F C -0.583 174.974 175.800 -0.405 0.000 1.085 54 F CA -1.151 56.649 58.000 -0.333 0.000 0.945 54 F CB 1.429 40.176 39.000 -0.421 0.000 1.298 54 F HN 0.343 nan 8.300 nan 0.000 0.455 55 S N 2.151 117.877 115.700 0.044 0.000 2.614 55 S HA 0.786 5.256 4.470 -0.000 0.000 0.288 55 S C -1.877 172.987 174.600 0.439 0.000 1.137 55 S CA -0.542 57.695 58.200 0.061 0.000 0.992 55 S CB 1.121 64.368 63.200 0.077 0.000 1.026 55 S HN 0.528 nan 8.310 nan 0.000 0.486 56 F N 2.411 122.547 119.950 0.310 0.000 2.427 56 F HA 0.547 5.074 4.527 -0.001 0.000 0.348 56 F C 0.025 175.944 175.800 0.199 0.000 1.125 56 F CA -1.661 56.495 58.000 0.259 0.000 0.989 56 F CB 1.360 40.540 39.000 0.299 0.000 1.165 56 F HN 0.550 nan 8.300 nan 0.000 0.442 57 N N 1.689 120.609 118.700 0.366 0.000 2.399 57 N HA 0.343 5.083 4.740 -0.000 0.000 0.280 57 N C -0.658 174.869 175.510 0.029 0.000 1.008 57 N CA -0.369 52.763 53.050 0.137 0.000 0.894 57 N CB 2.206 40.798 38.487 0.175 0.000 1.273 57 N HN 0.511 nan 8.380 nan 0.000 0.486 58 S N 1.054 116.658 115.700 -0.161 0.000 2.593 58 S HA 0.830 5.299 4.470 -0.000 0.000 0.297 58 S C -0.701 173.635 174.600 -0.440 0.000 1.112 58 S CA -0.523 57.656 58.200 -0.035 0.000 1.043 58 S CB 0.970 64.238 63.200 0.113 0.000 1.054 58 S HN 0.306 nan 8.310 nan 0.000 0.516 59 F N -0.133 119.958 119.950 0.236 0.000 2.601 59 F HA 0.366 4.893 4.527 -0.000 0.000 0.309 59 F C 0.330 176.261 175.800 0.219 0.000 1.089 59 F CA -0.963 57.157 58.000 0.201 0.000 0.940 59 F CB 1.320 40.423 39.000 0.171 0.000 1.273 59 F HN 0.705 nan 8.300 nan 0.000 0.450 60 H N 3.562 122.810 119.070 0.297 0.000 2.886 60 H HA 0.106 4.662 4.556 -0.000 0.000 0.329 60 H C -1.906 173.546 175.328 0.206 0.000 1.044 60 H CA -1.053 55.125 56.048 0.217 0.000 1.456 60 H CB 1.710 31.560 29.762 0.146 0.000 1.464 60 H HN 0.263 nan 8.280 nan 0.000 0.573 61 P HA -0.095 nan 4.420 nan 0.000 0.220 61 P C 0.590 177.998 177.300 0.180 0.000 1.148 61 P CA 1.028 64.184 63.100 0.092 0.000 0.803 61 P CB 0.516 32.213 31.700 -0.006 0.000 0.782 62 D N -1.990 118.632 120.400 0.370 0.000 2.262 62 D HA -0.027 4.612 4.640 -0.000 0.000 0.212 62 D C 1.778 178.199 176.300 0.202 0.000 0.964 62 D CA 1.632 55.799 54.000 0.277 0.000 0.875 62 D CB -0.481 40.502 40.800 0.306 0.000 0.996 62 D HN 0.259 nan 8.370 nan 0.000 0.497 63 T N -2.843 111.854 114.554 0.237 0.000 2.971 63 T HA 0.180 4.530 4.350 -0.000 0.000 0.252 63 T C 1.005 175.785 174.700 0.134 0.000 1.022 63 T CA -0.234 61.928 62.100 0.102 0.000 0.980 63 T CB 0.692 69.546 68.868 -0.024 0.000 1.044 63 T HN -0.060 nan 8.240 nan 0.000 0.501 64 R N 0.615 121.245 120.500 0.217 0.000 3.953 64 R HA -0.134 4.206 4.340 -0.000 0.000 0.340 64 R C 0.021 176.516 176.300 0.325 0.000 1.195 64 R CA 0.871 57.113 56.100 0.238 0.000 0.929 64 R CB -1.963 28.385 30.300 0.080 0.000 1.402 64 R HN 0.615 nan 8.270 nan 0.000 0.540 65 K N 2.149 122.707 120.400 0.262 0.000 2.451 65 K HA 0.111 4.431 4.320 -0.000 0.000 0.280 65 K C -1.923 174.837 176.600 0.266 0.000 1.020 65 K CA -0.964 55.452 56.287 0.216 0.000 1.008 65 K CB 0.634 33.195 32.500 0.102 0.000 0.917 65 K HN -0.219 nan 8.250 nan 0.000 0.478 69 R N 2.580 122.764 120.500 -0.527 0.000 2.604 69 R HA 0.351 4.691 4.340 -0.000 0.000 0.281 69 R C -0.962 175.114 176.300 -0.373 0.000 1.020 69 R CA -0.810 55.115 56.100 -0.292 0.000 0.899 69 R CB 2.832 33.022 30.300 -0.183 0.000 1.205 69 R HN 0.735 nan 8.270 nan 0.000 0.450 70 E N 1.118 121.258 120.200 -0.099 0.000 2.433 70 E HA 0.718 5.068 4.350 -0.000 0.000 0.278 70 E C -1.077 175.453 176.600 -0.117 0.000 0.976 70 E CA -1.030 55.337 56.400 -0.055 0.000 0.793 70 E CB 1.994 31.793 29.700 0.164 0.000 1.311 70 E HN 0.720 nan 8.360 nan 0.000 0.460 71 C N -0.571 118.536 119.300 -0.322 0.000 3.239 71 C HA 1.029 5.489 4.460 -0.000 0.000 0.317 71 C C 0.429 174.667 174.990 -1.254 0.000 1.310 71 C CA 0.258 58.794 59.018 -0.804 0.000 1.371 71 C CB 0.658 28.069 27.740 -0.549 0.000 1.714 71 C HN 1.272 nan 8.230 nan 0.000 0.473 72 G N 0.149 107.658 108.800 -2.151 0.000 2.452 72 G HA2 0.595 4.555 3.960 -0.000 0.000 0.224 72 G HA3 0.595 4.555 3.960 -0.000 0.000 0.224 72 G C -2.030 171.653 174.900 -2.027 0.000 1.208 72 G CA -0.463 43.588 45.100 -1.749 0.000 0.946 72 G HN 0.886 nan 8.290 nan 0.000 0.481 73 F N -0.242 119.379 119.950 -0.548 0.000 2.601 73 F HA 0.748 5.274 4.527 -0.001 0.000 0.309 73 F C -0.112 175.663 175.800 -0.042 0.000 1.089 73 F CA -0.748 57.127 58.000 -0.207 0.000 0.940 73 F CB 2.432 41.328 39.000 -0.174 0.000 1.273 73 F HN 0.319 nan 8.300 nan 0.000 0.450 74 I N 3.057 123.748 120.570 0.201 0.000 2.439 74 I HA 0.484 4.654 4.170 -0.000 0.000 0.283 74 I C -0.738 175.453 176.117 0.123 0.000 1.023 74 I CA -0.629 60.766 61.300 0.158 0.000 1.100 74 I CB 1.648 39.715 38.000 0.111 0.000 1.238 74 I HN 0.516 nan 8.210 nan 0.000 0.445 75 R N 5.849 126.419 120.500 0.117 0.000 2.589 75 R HA 0.661 5.000 4.340 -0.000 0.000 0.293 75 R C -1.154 175.190 176.300 0.073 0.000 0.963 75 R CA -1.073 55.075 56.100 0.079 0.000 0.905 75 R CB 2.486 32.823 30.300 0.063 0.000 1.144 75 R HN 0.370 nan 8.270 nan 0.000 0.459 76 L N 2.393 123.647 121.223 0.052 0.000 2.309 76 L HA 0.364 4.704 4.340 -0.000 0.000 0.282 76 L C 0.295 177.192 176.870 0.045 0.000 1.036 76 L CA -0.515 54.356 54.840 0.052 0.000 0.806 76 L CB 1.398 43.481 42.059 0.040 0.000 1.220 76 L HN 0.509 nan 8.230 nan 0.000 0.429 77 K N 4.599 125.029 120.400 0.050 0.000 2.349 77 K HA 0.242 4.562 4.320 -0.000 0.000 0.288 77 K C -2.261 174.359 176.600 0.034 0.000 1.058 77 K CA -1.325 54.987 56.287 0.041 0.000 0.953 77 K CB 0.792 33.319 32.500 0.045 0.000 0.997 77 K HN 0.256 nan 8.250 nan 0.000 0.477 78 P HA -0.043 nan 4.420 nan 0.000 0.266 78 P C -1.090 176.224 177.300 0.023 0.000 1.195 78 P CA 0.433 63.546 63.100 0.022 0.000 0.768 78 P CB 0.421 32.130 31.700 0.016 0.000 0.838 79 D N -0.885 119.529 120.400 0.024 0.000 2.945 79 D HA -0.125 4.514 4.640 -0.000 0.000 0.225 79 D C 0.161 176.477 176.300 0.028 0.000 1.158 79 D CA 1.701 55.715 54.000 0.024 0.000 0.805 79 D CB -1.826 38.985 40.800 0.019 0.000 1.098 79 D HN 0.588 nan 8.370 nan 0.000 0.426 80 T N -2.900 111.674 114.554 0.034 0.000 2.787 80 T HA 0.474 4.824 4.350 -0.000 0.000 0.297 80 T C 0.557 175.286 174.700 0.049 0.000 1.221 80 T CA -0.560 61.563 62.100 0.039 0.000 1.006 80 T CB 1.650 70.542 68.868 0.039 0.000 1.328 80 T HN -0.107 nan 8.240 nan 0.000 0.509 81 N N -0.208 118.524 118.700 0.054 0.000 2.276 81 N HA 0.107 4.847 4.740 -0.000 0.000 0.212 81 N C -0.373 175.181 175.510 0.075 0.000 1.127 81 N CA -0.478 52.612 53.050 0.068 0.000 0.834 81 N CB -0.021 38.508 38.487 0.069 0.000 1.014 81 N HN 0.348 nan 8.380 nan 0.000 0.491 82 K N 0.708 121.148 120.400 0.067 0.000 2.249 82 K HA 0.356 4.676 4.320 -0.000 0.000 0.280 82 K C -0.410 176.240 176.600 0.084 0.000 1.033 82 K CA -0.556 55.775 56.287 0.074 0.000 0.946 82 K CB 1.977 34.516 32.500 0.065 0.000 1.005 82 K HN -0.092 nan 8.250 nan 0.000 0.469 83 V N 0.952 120.926 119.914 0.100 0.000 2.789 83 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 83 V C -0.668 175.509 176.094 0.139 0.000 1.073 83 V CA -1.141 61.227 62.300 0.113 0.000 0.921 83 V CB 2.050 33.945 31.823 0.119 0.000 1.009 83 V HN 0.850 nan 8.190 nan 0.000 0.426 84 A N 3.496 126.408 122.820 0.154 0.000 2.371 84 A HA 0.911 5.231 4.320 -0.000 0.000 0.311 84 A C -1.502 176.235 177.584 0.254 0.000 1.068 84 A CA -0.431 51.719 52.037 0.189 0.000 0.744 84 A CB 1.410 20.503 19.000 0.155 0.000 1.239 84 A HN 0.913 nan 8.150 nan 0.000 0.435 85 F N 3.017 123.023 119.950 0.092 0.000 2.529 85 F HA 0.640 5.167 4.527 -0.000 0.000 0.320 85 F C -0.571 175.311 175.800 0.138 0.000 1.118 85 F CA -0.746 57.331 58.000 0.128 0.000 0.915 85 F CB 2.130 41.190 39.000 0.101 0.000 1.161 85 F HN 0.656 nan 8.300 nan 0.000 0.445 86 V N 2.586 122.416 119.914 -0.139 0.000 2.656 86 V HA 0.882 5.002 4.120 -0.000 0.000 0.307 86 V C -0.917 175.026 176.094 -0.252 0.000 1.051 86 V CA -0.515 61.745 62.300 -0.067 0.000 0.893 86 V CB 1.064 32.908 31.823 0.035 0.000 0.999 86 V HN 0.912 nan 8.190 nan 0.000 0.426 87 S N 2.815 118.472 115.700 -0.073 0.000 2.540 87 S HA 0.894 5.364 4.470 -0.000 0.000 0.275 87 S C -0.509 174.083 174.600 -0.014 0.000 1.123 87 S CA 0.100 58.278 58.200 -0.036 0.000 0.907 87 S CB 1.733 65.087 63.200 0.257 0.000 1.081 87 S HN 2.058 nan 8.310 nan 0.000 0.476 88 A N 3.592 126.361 122.820 -0.086 0.000 2.342 88 A HA 0.784 5.104 4.320 -0.000 0.000 0.323 88 A C -0.726 176.820 177.584 -0.063 0.000 1.125 88 A CA -0.645 51.353 52.037 -0.064 0.000 0.785 88 A CB 1.103 20.046 19.000 -0.096 0.000 1.221 88 A HN 0.817 nan 8.150 nan 0.000 0.463 89 Q N 0.928 120.704 119.800 -0.040 0.000 2.377 89 Q HA 0.240 4.580 4.340 -0.000 0.000 0.271 89 Q C 0.127 176.056 176.000 -0.119 0.000 1.077 89 Q CA -1.071 54.684 55.803 -0.080 0.000 0.820 89 Q CB 1.730 30.497 28.738 0.048 0.000 1.347 89 Q HN 0.852 nan 8.270 nan 0.000 0.444 90 N N -0.125 118.456 118.700 -0.199 0.000 2.550 90 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 90 N C 1.028 176.486 175.510 -0.086 0.000 1.110 90 N CA 1.188 54.155 53.050 -0.139 0.000 0.912 90 N CB -0.255 38.139 38.487 -0.155 0.000 0.968 90 N HN 0.655 nan 8.380 nan 0.000 0.448 91 T N -4.080 110.438 114.554 -0.060 0.000 3.113 91 T HA 0.222 4.572 4.350 -0.000 0.000 0.263 91 T C 1.352 176.014 174.700 -0.064 0.000 1.143 91 T CA 0.483 62.571 62.100 -0.021 0.000 1.090 91 T CB -0.657 68.233 68.868 0.037 0.000 0.922 91 T HN 0.424 nan 8.240 nan 0.000 0.521 92 G N 0.314 109.062 108.800 -0.087 0.000 2.165 92 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.226 92 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.226 92 G C -0.194 174.641 174.900 -0.109 0.000 1.035 92 G CA -0.190 44.829 45.100 -0.134 0.000 0.744 92 G HN 0.706 nan 8.290 nan 0.000 0.501 93 V N 0.042 119.923 119.914 -0.056 0.000 2.680 93 V HA 0.835 4.955 4.120 -0.000 0.000 0.309 93 V C 0.604 176.694 176.094 -0.007 0.000 1.052 93 V CA -0.360 61.923 62.300 -0.029 0.000 0.908 93 V CB 2.003 33.834 31.823 0.014 0.000 1.001 93 V HN 1.175 nan 8.190 nan 0.000 0.431 94 V N 1.789 121.701 119.914 -0.005 0.000 2.864 94 V HA 1.002 5.121 4.120 -0.000 0.000 0.314 94 V C -0.836 175.283 176.094 0.041 0.000 1.073 94 V CA -0.659 61.651 62.300 0.016 0.000 0.956 94 V CB 1.897 33.718 31.823 -0.003 0.000 1.023 94 V HN 1.075 nan 8.190 nan 0.000 0.435 95 E N 1.742 121.985 120.200 0.072 0.000 2.390 95 E HA 0.793 5.143 4.350 -0.000 0.000 0.277 95 E C -1.874 174.776 176.600 0.084 0.000 0.939 95 E CA -1.100 55.349 56.400 0.082 0.000 0.769 95 E CB 2.545 32.322 29.700 0.128 0.000 1.251 95 E HN 0.539 nan 8.360 nan 0.000 0.450 96 V N 1.373 121.282 119.914 -0.008 0.000 2.444 96 V HA 0.406 4.525 4.120 -0.000 0.000 0.294 96 V C -0.633 175.324 176.094 -0.229 0.000 1.022 96 V CA -0.670 61.579 62.300 -0.086 0.000 0.850 96 V CB 1.300 33.011 31.823 -0.186 0.000 0.992 96 V HN 0.683 nan 8.190 nan 0.000 0.426 97 E N 3.501 123.714 120.200 0.021 0.000 2.256 97 E HA 0.722 5.072 4.350 -0.000 0.000 0.267 97 E C -1.168 175.481 176.600 0.080 0.000 0.892 97 E CA -0.813 55.589 56.400 0.003 0.000 0.775 97 E CB 2.977 32.699 29.700 0.036 0.000 1.207 97 E HN 0.718 nan 8.360 nan 0.000 0.420 98 E N 0.247 120.502 120.200 0.092 0.000 2.416 98 E HA 0.718 5.068 4.350 -0.000 0.000 0.273 98 E C -0.361 176.308 176.600 0.115 0.000 0.935 98 E CA -0.987 55.500 56.400 0.146 0.000 0.784 98 E CB 2.473 32.299 29.700 0.210 0.000 1.301 98 E HN 0.625 nan 8.360 nan 0.000 0.454 99 G N 0.726 109.593 108.800 0.111 0.000 2.435 99 G HA2 0.345 4.304 3.960 -0.000 0.000 0.228 99 G HA3 0.345 4.304 3.960 -0.000 0.000 0.228 99 G C -1.640 173.316 174.900 0.094 0.000 1.198 99 G CA -0.544 44.611 45.100 0.091 0.000 0.948 99 G HN 0.595 nan 8.290 nan 0.000 0.487 100 E N -1.945 118.311 120.200 0.093 0.000 2.433 100 E HA 0.638 4.987 4.350 -0.000 0.000 0.278 100 E C -1.779 174.893 176.600 0.120 0.000 0.976 100 E CA -1.031 55.428 56.400 0.097 0.000 0.793 100 E CB 2.571 32.316 29.700 0.076 0.000 1.311 100 E HN 0.940 nan 8.360 nan 0.000 0.460 101 V N 1.583 121.577 119.914 0.133 0.000 2.459 101 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 101 V C -1.472 174.695 176.094 0.121 0.000 1.029 101 V CA -0.471 61.935 62.300 0.177 0.000 0.874 101 V CB 1.303 33.282 31.823 0.259 0.000 0.985 101 V HN 0.705 nan 8.190 nan 0.000 0.438 102 N N 5.184 123.935 118.700 0.084 0.000 2.461 102 N HA 0.539 5.279 4.740 -0.000 0.000 0.284 102 N C 0.344 175.840 175.510 -0.024 0.000 1.049 102 N CA 0.387 53.456 53.050 0.033 0.000 0.889 102 N CB 1.921 40.418 38.487 0.018 0.000 1.365 102 N HN 1.176 nan 8.380 nan 0.000 0.499 103 G N 2.459 111.240 108.800 -0.032 0.000 2.583 103 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.292 103 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.292 103 G C -0.105 174.628 174.900 -0.277 0.000 1.203 103 G CA 0.035 45.066 45.100 -0.116 0.000 0.987 103 G HN 0.625 nan 8.290 nan 0.000 0.554 104 Q N 1.164 120.636 119.800 -0.547 0.000 2.526 104 Q HA 0.436 4.776 4.340 -0.000 0.000 0.353 104 Q C 0.115 175.383 176.000 -1.219 0.000 0.977 104 Q CA 0.207 55.189 55.803 -1.368 0.000 1.027 104 Q CB 0.555 28.585 28.738 -1.180 0.000 1.272 104 Q HN 0.558 nan 8.270 nan 0.000 0.420 105 E N 1.194 121.098 120.200 -0.494 0.000 2.275 105 E HA 0.388 4.738 4.350 -0.000 0.000 0.270 105 E C -1.937 174.767 176.600 0.174 0.000 0.882 105 E CA -0.864 55.456 56.400 -0.133 0.000 0.758 105 E CB 1.457 31.098 29.700 -0.098 0.000 1.195 105 E HN 0.099 nan 8.360 nan 0.000 0.419 106 L N 5.246 126.684 121.223 0.359 0.000 2.333 106 L HA 0.580 4.920 4.340 -0.000 0.000 0.280 106 L C -1.635 175.372 176.870 0.229 0.000 1.004 106 L CA -0.595 54.444 54.840 0.331 0.000 0.820 106 L CB 1.515 43.814 42.059 0.401 0.000 1.247 106 L HN 0.719 nan 8.230 nan 0.000 0.416 107 C N 7.662 127.049 119.300 0.144 0.000 2.346 107 C HA 0.808 5.268 4.460 -0.000 0.000 0.326 107 C C -0.337 174.693 174.990 0.067 0.000 1.224 107 C CA -0.715 58.352 59.018 0.081 0.000 1.408 107 C CB -0.648 27.123 27.740 0.051 0.000 2.089 107 C HN 0.828 nan 8.230 nan 0.000 0.456 108 I N 3.562 124.151 120.570 0.031 0.000 2.934 108 I HA 0.989 5.159 4.170 -0.000 0.000 0.306 108 I C -0.430 175.675 176.117 -0.019 0.000 1.110 108 I CA -0.698 60.611 61.300 0.014 0.000 1.019 108 I CB 2.120 40.112 38.000 -0.013 0.000 1.227 108 I HN 0.736 nan 8.210 nan 0.000 0.434 109 A N 2.478 125.302 122.820 0.006 0.000 2.486 109 A HA 0.714 5.034 4.320 -0.000 0.000 0.300 109 A C -0.352 177.239 177.584 0.011 0.000 1.048 109 A CA -0.501 51.539 52.037 0.005 0.000 0.696 109 A CB 1.615 20.632 19.000 0.028 0.000 1.278 109 A HN 0.968 nan 8.150 nan 0.000 0.405 110 S N 0.643 116.343 115.700 0.000 0.000 2.562 110 S HA 0.330 4.799 4.470 -0.000 0.000 0.281 110 S C 0.513 175.129 174.600 0.026 0.000 1.333 110 S CA 0.781 58.967 58.200 -0.024 0.000 1.052 110 S CB 0.251 63.453 63.200 0.003 0.000 0.884 110 S HN 1.307 nan 8.310 nan 0.000 0.506 111 H N -0.298 118.812 119.070 0.068 0.000 3.058 111 H HA 0.479 5.034 4.556 -0.001 0.000 0.258 111 H C -0.291 175.067 175.328 0.049 0.000 1.015 111 H CA -0.272 55.807 56.048 0.053 0.000 1.210 111 H CB 0.109 29.901 29.762 0.050 0.000 1.481 111 H HN 0.461 nan 8.280 nan 0.000 0.492 112 S N 0.693 116.447 115.700 0.091 0.000 2.575 112 S HA 0.600 5.069 4.470 -0.000 0.000 0.278 112 S C -1.060 173.565 174.600 0.040 0.000 1.139 112 S CA -0.737 57.538 58.200 0.126 0.000 0.954 112 S CB 1.663 64.985 63.200 0.203 0.000 1.054 112 S HN 0.277 nan 8.310 nan 0.000 0.483 113 I N 1.971 122.567 120.570 0.042 0.000 2.619 113 I HA 0.797 4.966 4.170 -0.000 0.000 0.292 113 I C -0.342 175.778 176.117 0.005 0.000 1.100 113 I CA -0.702 60.613 61.300 0.024 0.000 1.043 113 I CB 2.068 40.083 38.000 0.025 0.000 1.239 113 I HN 0.757 nan 8.210 nan 0.000 0.420 114 A N 5.878 128.691 122.820 -0.011 0.000 2.566 114 A HA 1.005 5.325 4.320 -0.000 0.000 0.292 114 A C -1.131 176.411 177.584 -0.069 0.000 1.112 114 A CA -0.692 51.321 52.037 -0.039 0.000 0.707 114 A CB 2.329 21.314 19.000 -0.026 0.000 1.302 114 A HN 0.844 nan 8.150 nan 0.000 0.409 115 R N -0.001 120.433 120.500 -0.109 0.000 2.734 115 R HA 0.669 5.009 4.340 -0.000 0.000 0.271 115 R C -0.799 175.397 176.300 -0.173 0.000 1.021 115 R CA -0.749 55.261 56.100 -0.151 0.000 0.893 115 R CB 0.742 30.911 30.300 -0.218 0.000 1.244 115 R HN 1.058 nan 8.270 nan 0.000 0.464 116 I N -0.081 120.354 120.570 -0.226 0.000 2.779 116 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 116 I C 1.334 177.287 176.117 -0.274 0.000 1.134 116 I CA -0.223 60.896 61.300 -0.301 0.000 1.398 116 I CB 1.598 39.281 38.000 -0.528 0.000 1.404 116 I HN 0.928 nan 8.210 nan 0.000 0.587 117 S N 4.124 119.724 115.700 -0.166 0.000 2.442 117 S HA -0.163 4.307 4.470 -0.000 0.000 0.236 117 S C 1.075 175.734 174.600 0.098 0.000 1.007 117 S CA 0.751 58.950 58.200 -0.001 0.000 0.965 117 S CB -0.770 62.494 63.200 0.107 0.000 0.773 117 S HN 0.825 nan 8.310 nan 0.000 0.504 118 F N 0.994 120.954 119.950 0.017 0.000 2.750 118 F HA 0.822 5.349 4.527 -0.000 0.000 0.297 118 F C 0.514 176.347 175.800 0.054 0.000 1.138 118 F CA -1.756 56.265 58.000 0.036 0.000 1.346 118 F CB -0.798 38.215 39.000 0.023 0.000 0.965 118 F HN 0.206 nan 8.300 nan 0.000 0.514 119 A N 1.353 124.142 122.820 -0.050 0.000 2.445 119 A HA 0.201 4.521 4.320 -0.000 0.000 0.242 119 A C 0.471 178.161 177.584 0.176 0.000 1.075 119 A CA -0.517 51.521 52.037 0.002 0.000 0.777 119 A CB 0.249 19.221 19.000 -0.047 0.000 1.013 119 A HN 0.515 nan 8.150 nan 0.000 0.493 120 K N 1.305 121.779 120.400 0.124 0.000 2.298 120 K HA 0.158 4.478 4.320 -0.000 0.000 0.280 120 K C -0.145 176.470 176.600 0.024 0.000 1.032 120 K CA 0.083 56.419 56.287 0.083 0.000 0.958 120 K CB 0.346 32.874 32.500 0.047 0.000 0.978 120 K HN 0.803 nan 8.250 nan 0.000 0.472 121 E N 3.419 123.557 120.200 -0.103 0.000 2.319 121 E HA 0.210 4.560 4.350 -0.000 0.000 0.268 121 E C -2.112 174.400 176.600 -0.148 0.000 1.050 121 E CA -1.957 54.266 56.400 -0.295 0.000 0.878 121 E CB 0.707 30.215 29.700 -0.320 0.000 1.066 121 E HN 0.480 nan 8.360 nan 0.000 0.406 122 P HA 0.155 nan 4.420 nan 0.000 0.277 122 P C -1.075 176.121 177.300 -0.173 0.000 1.240 122 P CA -0.287 62.688 63.100 -0.209 0.000 0.798 122 P CB 0.614 32.262 31.700 -0.086 0.000 0.979 123 H N -0.120 118.943 119.070 -0.011 0.000 2.610 123 H HA 0.169 4.724 4.556 -0.001 0.000 0.336 123 H C 0.187 175.502 175.328 -0.022 0.000 1.087 123 H CA -0.652 55.386 56.048 -0.017 0.000 1.405 123 H CB 0.935 30.693 29.762 -0.006 0.000 1.460 123 H HN 0.139 nan 8.280 nan 0.000 0.538 124 V N 3.532 123.505 119.914 0.098 0.000 2.637 124 V HA -0.019 4.101 4.120 -0.000 0.000 0.296 124 V C 0.835 176.964 176.094 0.058 0.000 1.046 124 V CA 0.331 62.651 62.300 0.034 0.000 1.066 124 V CB 0.560 32.380 31.823 -0.006 0.000 0.968 124 V HN 0.779 nan 8.190 nan 0.000 0.483 125 E N 4.198 124.428 120.200 0.051 0.000 2.364 125 E HA 0.212 4.562 4.350 -0.000 0.000 0.203 125 E C 0.022 176.650 176.600 0.046 0.000 0.888 125 E CA 0.300 56.731 56.400 0.053 0.000 0.989 125 E CB 0.841 30.575 29.700 0.058 0.000 0.985 125 E HN 0.792 nan 8.360 nan 0.000 0.499 126 Q N 0.268 120.094 119.800 0.043 0.000 2.340 126 Q HA 0.582 4.921 4.340 -0.000 0.000 0.276 126 Q C -1.030 174.990 176.000 0.032 0.000 1.048 126 Q CA -0.352 55.475 55.803 0.040 0.000 0.832 126 Q CB 3.010 31.774 28.738 0.043 0.000 1.373 126 Q HN -0.036 nan 8.270 nan 0.000 0.409 127 I N 0.925 121.510 120.570 0.025 0.000 2.730 127 I HA 0.538 4.707 4.170 -0.000 0.000 0.298 127 I C -0.456 175.657 176.117 -0.007 0.000 1.089 127 I CA -0.733 60.574 61.300 0.011 0.000 1.041 127 I CB 2.537 40.547 38.000 0.016 0.000 1.235 127 I HN 0.656 nan 8.210 nan 0.000 0.423 128 T N 2.093 116.633 114.554 -0.023 0.000 2.906 128 T HA 0.720 5.070 4.350 -0.000 0.000 0.295 128 T C -0.690 173.950 174.700 -0.101 0.000 1.061 128 T CA -1.007 61.064 62.100 -0.049 0.000 1.000 128 T CB 2.152 71.005 68.868 -0.025 0.000 1.103 128 T HN 0.600 nan 8.240 nan 0.000 0.486 129 R N 0.827 121.238 120.500 -0.147 0.000 2.744 129 R HA 0.627 4.966 4.340 -0.000 0.000 0.279 129 R C -1.170 175.009 176.300 -0.202 0.000 0.977 129 R CA -1.084 54.866 56.100 -0.251 0.000 0.906 129 R CB 2.709 32.776 30.300 -0.389 0.000 1.197 129 R HN 0.721 nan 8.270 nan 0.000 0.463 130 K N 2.708 122.942 120.400 -0.276 0.000 2.376 130 K HA 0.417 4.737 4.320 -0.000 0.000 0.257 130 K C -1.519 174.916 176.600 -0.276 0.000 0.939 130 K CA -0.406 55.790 56.287 -0.151 0.000 0.809 130 K CB 0.956 33.411 32.500 -0.075 0.000 1.121 130 K HN 0.339 nan 8.250 nan 0.000 0.425 131 F N 2.805 122.780 119.950 0.042 0.000 2.480 131 F HA 0.566 5.092 4.527 -0.001 0.000 0.329 131 F C 0.268 176.185 175.800 0.195 0.000 1.091 131 F CA -0.690 57.370 58.000 0.100 0.000 0.972 131 F CB 1.951 41.016 39.000 0.110 0.000 1.150 131 F HN 0.396 nan 8.300 nan 0.000 0.467 132 R N 2.423 123.101 120.500 0.296 0.000 2.643 132 R HA 0.615 4.955 4.340 -0.000 0.000 0.269 132 R C -2.294 174.011 176.300 0.009 0.000 1.037 132 R CA -1.009 55.108 56.100 0.028 0.000 0.894 132 R CB 1.877 32.151 30.300 -0.043 0.000 1.238 132 R HN 0.677 nan 8.270 nan 0.000 0.459 133 L N 4.387 125.476 121.223 -0.224 0.000 2.257 133 L HA 0.388 4.727 4.340 -0.000 0.000 0.290 133 L C -0.542 176.280 176.870 -0.080 0.000 1.044 133 L CA -0.336 54.472 54.840 -0.052 0.000 0.810 133 L CB 0.943 43.009 42.059 0.011 0.000 1.193 133 L HN 0.772 nan 8.230 nan 0.000 0.425 134 N N 1.732 120.425 118.700 -0.011 0.000 2.364 134 N HA 0.135 4.875 4.740 -0.000 0.000 0.264 134 N C 0.841 176.350 175.510 -0.001 0.000 1.263 134 N CA 0.043 53.083 53.050 -0.016 0.000 0.959 134 N CB 0.226 38.714 38.487 0.001 0.000 1.204 134 N HN 0.541 nan 8.380 nan 0.000 0.550 135 S N -1.655 114.041 115.700 -0.006 0.000 2.474 135 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 135 S C 0.810 175.422 174.600 0.021 0.000 0.997 135 S CA 0.667 58.867 58.200 0.000 0.000 0.949 135 S CB -0.589 62.606 63.200 -0.008 0.000 0.766 135 S HN 0.704 nan 8.310 nan 0.000 0.517 136 E N 0.848 121.067 120.200 0.032 0.000 2.489 136 E HA 0.293 4.643 4.350 -0.000 0.000 0.193 136 E C 1.136 177.784 176.600 0.080 0.000 1.057 136 E CA 0.136 56.564 56.400 0.047 0.000 0.866 136 E CB -0.154 29.571 29.700 0.042 0.000 0.916 136 E HN 0.688 nan 8.360 nan 0.000 0.500 137 G N 1.991 110.851 108.800 0.099 0.000 2.143 137 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.249 137 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.249 137 G C 0.028 175.086 174.900 0.264 0.000 0.981 137 G CA 0.170 45.369 45.100 0.164 0.000 0.665 137 G HN 0.170 nan 8.290 nan 0.000 0.528 138 K N -0.471 120.052 120.400 0.204 0.000 2.110 138 K HA 0.673 4.992 4.320 -0.000 0.000 0.263 138 K C -0.040 176.634 176.600 0.124 0.000 0.975 138 K CA -1.000 55.434 56.287 0.245 0.000 0.895 138 K CB 1.948 34.538 32.500 0.151 0.000 1.060 138 K HN 0.112 nan 8.250 nan 0.000 0.448 139 L N 1.978 123.192 121.223 -0.015 0.000 2.350 139 L HA 0.190 4.530 4.340 -0.000 0.000 0.275 139 L C -0.709 176.170 176.870 0.015 0.000 1.099 139 L CA 0.480 55.178 54.840 -0.236 0.000 0.808 139 L CB 0.728 42.147 42.059 -1.067 0.000 1.149 139 L HN 0.571 nan 8.230 nan 0.000 0.442 140 E N 4.138 124.350 120.200 0.020 0.000 2.222 140 E HA 0.377 4.727 4.350 -0.000 0.000 0.267 140 E C -1.454 175.112 176.600 -0.056 0.000 0.884 140 E CA -0.696 55.666 56.400 -0.064 0.000 0.764 140 E CB 2.168 31.843 29.700 -0.042 0.000 1.169 140 E HN 0.546 nan 8.360 nan 0.000 0.413 141 Q N 1.726 121.402 119.800 -0.207 0.000 2.340 141 Q HA 0.388 4.728 4.340 -0.000 0.000 0.268 141 Q C -1.456 174.346 176.000 -0.330 0.000 1.031 141 Q CA -0.498 55.071 55.803 -0.390 0.000 0.804 141 Q CB 1.938 30.419 28.738 -0.429 0.000 1.286 141 Q HN 0.461 nan 8.270 nan 0.000 0.448 142 T N 2.637 117.022 114.554 -0.282 0.000 2.841 142 T HA 0.481 4.831 4.350 -0.000 0.000 0.285 142 T C -0.993 173.596 174.700 -0.186 0.000 0.991 142 T CA -0.453 61.581 62.100 -0.110 0.000 0.966 142 T CB 1.347 70.222 68.868 0.011 0.000 0.962 142 T HN 0.357 nan 8.240 nan 0.000 0.438 143 V N 3.051 122.890 119.914 -0.125 0.000 2.448 143 V HA 0.650 4.769 4.120 -0.000 0.000 0.295 143 V C -0.044 176.049 176.094 -0.001 0.000 1.025 143 V CA -0.586 61.655 62.300 -0.098 0.000 0.859 143 V CB 1.862 33.630 31.823 -0.092 0.000 0.988 143 V HN 0.983 nan 8.190 nan 0.000 0.431 147 T N -1.437 113.195 114.554 0.130 0.000 2.876 147 T HA 0.598 4.947 4.350 -0.000 0.000 0.277 147 T C 1.295 176.037 174.700 0.070 0.000 0.997 147 T CA 0.528 62.677 62.100 0.081 0.000 0.966 147 T CB 0.625 69.541 68.868 0.079 0.000 1.312 147 T HN 0.721 nan 8.240 nan 0.000 0.598 148 T N 1.237 115.824 114.554 0.055 0.000 2.778 148 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 148 T C 1.851 176.573 174.700 0.037 0.000 1.050 148 T CA 2.242 64.369 62.100 0.046 0.000 1.137 148 T CB -0.761 68.125 68.868 0.030 0.000 0.860 148 T HN 0.936 nan 8.240 nan 0.000 0.468 149 T N -2.371 112.207 114.554 0.039 0.000 2.959 149 T HA 0.221 4.570 4.350 -0.000 0.000 0.254 149 T C 0.527 175.242 174.700 0.026 0.000 1.003 149 T CA -0.328 61.789 62.100 0.028 0.000 0.950 149 T CB 0.431 69.311 68.868 0.020 0.000 1.090 149 T HN 0.052 nan 8.240 nan 0.000 0.503 150 Q N 2.358 122.189 119.800 0.053 0.000 2.333 150 Q HA 0.480 4.820 4.340 -0.000 0.000 0.265 150 Q C -2.744 173.276 176.000 0.032 0.000 0.989 150 Q CA -2.177 53.636 55.803 0.016 0.000 0.842 150 Q CB 2.122 30.860 28.738 -0.000 0.000 1.262 150 Q HN 0.228 nan 8.270 nan 0.000 0.451 154 Q N 1.259 121.116 119.800 0.096 0.000 2.361 154 Q HA 0.149 4.489 4.340 -0.000 0.000 0.276 154 Q C 0.042 176.210 176.000 0.280 0.000 1.022 154 Q CA 0.428 56.307 55.803 0.128 0.000 0.898 154 Q CB 0.477 29.241 28.738 0.043 0.000 1.246 154 Q HN 0.786 nan 8.270 nan 0.000 0.410 155 H N 3.271 122.404 119.070 0.105 0.000 2.521 155 H HA 0.381 4.937 4.556 -0.001 0.000 0.267 155 H C -0.765 174.564 175.328 0.001 0.000 0.963 155 H CA 0.588 56.687 56.048 0.084 0.000 1.175 155 H CB 0.625 30.362 29.762 -0.041 0.000 1.450 155 H HN 0.484 nan 8.280 nan 0.000 0.472 156 L N 0.686 121.861 121.223 -0.080 0.000 2.401 156 L HA 0.399 4.739 4.340 -0.000 0.000 0.266 156 L C -1.345 175.507 176.870 -0.030 0.000 0.991 156 L CA -1.070 53.690 54.840 -0.133 0.000 0.818 156 L CB 2.478 44.440 42.059 -0.161 0.000 1.321 156 L HN 0.226 nan 8.230 nan 0.000 0.413 157 H N 1.507 120.484 119.070 -0.155 0.000 2.877 157 H HA 0.771 5.326 4.556 -0.000 0.000 0.347 157 H C -1.924 173.243 175.328 -0.267 0.000 1.042 157 H CA -0.565 55.369 56.048 -0.191 0.000 1.276 157 H CB 2.148 31.807 29.762 -0.170 0.000 1.681 157 H HN 0.386 nan 8.280 nan 0.000 0.521 158 V N 4.613 123.952 119.914 -0.958 0.000 3.012 158 V HA 0.668 4.788 4.120 -0.000 0.000 0.307 158 V C -1.132 174.348 176.094 -1.024 0.000 1.166 158 V CA 0.152 61.898 62.300 -0.925 0.000 0.974 158 V CB 2.313 33.612 31.823 -0.872 0.000 1.040 158 V HN 1.095 nan 8.190 nan 0.000 0.428 159 T N 3.074 117.150 114.554 -0.796 0.000 2.856 159 T HA 0.802 5.152 4.350 -0.000 0.000 0.283 159 T C -1.189 173.215 174.700 -0.494 0.000 1.008 159 T CA -0.448 61.335 62.100 -0.528 0.000 0.997 159 T CB 1.446 70.169 68.868 -0.242 0.000 0.992 159 T HN 0.615 nan 8.240 nan 0.000 0.454 160 Y N 0.824 121.088 120.300 -0.060 0.000 2.462 160 Y HA 0.545 5.095 4.550 -0.001 0.000 0.346 160 Y C 0.408 176.458 175.900 0.251 0.000 0.976 160 Y CA -1.461 56.685 58.100 0.078 0.000 1.044 160 Y CB 1.984 40.520 38.460 0.126 0.000 1.230 160 Y HN 0.778 nan 8.280 nan 0.000 0.455 161 K N 1.557 122.187 120.400 0.383 0.000 2.143 161 K HA 0.428 4.748 4.320 -0.000 0.000 0.272 161 K C -0.894 175.883 176.600 0.294 0.000 1.001 161 K CA -1.055 55.420 56.287 0.314 0.000 0.915 161 K CB 1.752 34.341 32.500 0.148 0.000 1.047 161 K HN 0.574 nan 8.250 nan 0.000 0.458 162 K N 2.093 122.535 120.400 0.071 0.000 2.339 162 K HA 0.024 4.344 4.320 -0.000 0.000 0.286 162 K C 0.603 177.065 176.600 -0.230 0.000 1.050 162 K CA -0.318 55.706 56.287 -0.438 0.000 0.956 162 K CB 0.849 32.943 32.500 -0.677 0.000 0.990 162 K HN 0.671 nan 8.250 nan 0.000 0.475 163 V N -0.405 119.363 119.914 -0.242 0.000 3.572 163 V HA 0.273 4.392 4.120 -0.000 0.000 0.260 163 V C 0.323 176.340 176.094 -0.129 0.000 1.324 163 V CA 0.197 62.423 62.300 -0.122 0.000 1.068 163 V CB 0.803 32.597 31.823 -0.049 0.000 0.837 163 V HN 0.688 nan 8.190 nan 0.000 0.450 164 T N 0.000 114.436 114.554 -0.196 0.000 3.816 164 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 164 T CA 0.000 62.017 62.100 -0.138 0.000 1.349 164 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 164 T HN 0.000 nan 8.240 nan 0.000 0.658