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 3ofa_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.606 176.600 0.010 0.000 1.382 9 E CA 0.000 56.406 56.400 0.010 0.000 0.976 9 E CB 0.000 29.706 29.700 0.010 0.000 0.812 10 L N -2.033 119.195 121.223 0.008 0.000 2.093 10 L HA 0.157 4.497 4.340 -0.000 0.000 0.208 10 L C 1.038 177.915 176.870 0.011 0.000 1.085 10 L CA 0.683 55.528 54.840 0.008 0.000 0.755 10 L CB -0.561 41.501 42.059 0.005 0.000 0.904 10 L HN 0.210 nan 8.230 nan 0.000 0.435 11 Q N 2.194 122.001 119.800 0.012 0.000 2.434 11 Q HA -0.229 4.111 4.340 -0.000 0.000 0.268 11 Q C -0.377 175.631 176.000 0.014 0.000 1.273 11 Q CA 1.583 57.395 55.803 0.015 0.000 0.861 11 Q CB -0.789 27.961 28.738 0.021 0.000 0.952 11 Q HN 0.837 nan 8.270 nan 0.000 0.301 12 E N 2.910 123.117 120.200 0.013 0.000 2.263 12 E HA 0.615 4.965 4.350 -0.000 0.000 0.268 12 E C -1.029 175.579 176.600 0.013 0.000 0.884 12 E CA -1.072 55.337 56.400 0.014 0.000 0.766 12 E CB 1.539 31.247 29.700 0.012 0.000 1.196 12 E HN 0.442 nan 8.360 nan 0.000 0.416 13 K N 2.866 123.275 120.400 0.016 0.000 2.395 13 K HA 0.517 4.837 4.320 -0.000 0.000 0.247 13 K C -0.435 176.178 176.600 0.021 0.000 0.973 13 K CA -1.179 55.117 56.287 0.014 0.000 0.828 13 K CB 1.935 34.440 32.500 0.009 0.000 1.272 13 K HN 0.484 nan 8.250 nan 0.000 0.439 14 L N 1.323 122.557 121.223 0.019 0.000 2.287 14 L HA 0.319 4.659 4.340 -0.000 0.000 0.287 14 L C 0.516 177.404 176.870 0.029 0.000 1.022 14 L CA -0.491 54.366 54.840 0.029 0.000 0.814 14 L CB 0.312 42.384 42.059 0.023 0.000 1.217 14 L HN 0.744 nan 8.230 nan 0.000 0.420 15 I N 3.612 124.206 120.570 0.039 0.000 2.099 15 I HA 0.101 4.271 4.170 -0.000 0.000 0.239 15 I C 1.308 177.444 176.117 0.033 0.000 1.066 15 I CA 1.969 63.288 61.300 0.030 0.000 1.324 15 I CB -0.310 37.709 38.000 0.032 0.000 1.037 15 I HN 0.940 nan 8.210 nan 0.000 0.401 16 A N -1.079 121.771 122.820 0.050 0.000 2.560 16 A HA 0.569 4.889 4.320 -0.000 0.000 0.300 16 A C -1.013 176.614 177.584 0.072 0.000 1.062 16 A CA -0.494 51.574 52.037 0.052 0.000 0.767 16 A CB 0.554 19.581 19.000 0.045 0.000 1.288 16 A HN -0.094 nan 8.150 nan 0.000 0.396 17 V N 2.309 122.265 119.914 0.069 0.000 3.134 17 V HA 0.785 4.904 4.120 -0.000 0.000 0.313 17 V C -0.080 176.077 176.094 0.105 0.000 1.069 17 V CA -0.516 61.841 62.300 0.094 0.000 1.048 17 V CB 1.681 33.567 31.823 0.105 0.000 1.119 17 V HN 0.967 nan 8.190 nan 0.000 0.461 18 N N 1.878 120.654 118.700 0.127 0.000 2.647 18 N HA 0.267 5.007 4.740 -0.000 0.000 0.259 18 N C -1.746 173.742 175.510 -0.037 0.000 1.098 18 N CA -0.653 52.433 53.050 0.061 0.000 0.984 18 N CB 2.151 40.680 38.487 0.069 0.000 1.683 18 N HN 0.793 nan 8.380 nan 0.000 0.501 19 R N 2.259 122.644 120.500 -0.191 0.000 2.255 19 R HA 0.509 4.849 4.340 -0.000 0.000 0.326 19 R C -0.299 175.854 176.300 -0.244 0.000 0.986 19 R CA -0.515 55.297 56.100 -0.479 0.000 0.847 19 R CB 0.705 30.601 30.300 -0.673 0.000 1.111 19 R HN 0.325 nan 8.270 nan 0.000 0.452 20 V N 0.746 120.563 119.914 -0.161 0.000 3.093 20 V HA 0.730 4.850 4.120 -0.000 0.000 0.320 20 V C -0.495 175.665 176.094 0.109 0.000 1.093 20 V CA -0.654 61.641 62.300 -0.009 0.000 1.016 20 V CB 1.795 33.635 31.823 0.028 0.000 1.096 20 V HN 0.751 nan 8.190 nan 0.000 0.452 21 S N -0.030 115.754 115.700 0.140 0.000 2.634 21 S HA 0.619 5.089 4.470 -0.000 0.000 0.296 21 S C 0.126 174.742 174.600 0.026 0.000 1.104 21 S CA -0.348 57.944 58.200 0.154 0.000 0.920 21 S CB 2.174 65.521 63.200 0.246 0.000 1.111 21 S HN 1.021 nan 8.310 nan 0.000 0.493 22 K N 0.250 120.618 120.400 -0.054 0.000 2.550 22 K HA 0.221 4.541 4.320 -0.000 0.000 0.205 22 K C -0.984 175.581 176.600 -0.057 0.000 1.429 22 K CA 0.408 56.669 56.287 -0.044 0.000 0.997 22 K CB 0.487 32.960 32.500 -0.044 0.000 1.328 22 K HN 0.790 nan 8.250 nan 0.000 0.546 23 T N 1.308 115.803 114.554 -0.100 0.000 1.309 23 T HA -0.104 4.246 4.350 -0.000 0.000 0.685 23 T C -0.601 174.062 174.700 -0.060 0.000 0.967 23 T CA 0.681 62.732 62.100 -0.082 0.000 3.630 23 T CB -1.064 67.776 68.868 -0.047 0.000 2.070 23 T HN 0.265 nan 8.240 nan 0.000 0.393 24 V N 0.794 120.668 119.914 -0.067 0.000 3.156 24 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 24 V C 1.555 177.624 176.094 -0.043 0.000 1.234 24 V CA -1.009 61.263 62.300 -0.047 0.000 1.065 24 V CB 1.885 33.681 31.823 -0.044 0.000 1.088 24 V HN 0.518 nan 8.190 nan 0.000 0.451 25 K N 1.136 121.517 120.400 -0.031 0.000 2.066 25 K HA -0.198 4.122 4.320 -0.000 0.000 0.221 25 K C 1.388 177.971 176.600 -0.029 0.000 1.056 25 K CA 2.448 58.720 56.287 -0.026 0.000 0.950 25 K CB -0.763 31.726 32.500 -0.020 0.000 0.726 25 K HN 1.072 nan 8.250 nan 0.000 0.456 26 G N 0.688 109.468 108.800 -0.033 0.000 3.709 26 G HA2 0.425 4.385 3.960 -0.000 0.000 0.272 26 G HA3 0.425 4.385 3.960 -0.000 0.000 0.272 26 G C 0.106 174.976 174.900 -0.050 0.000 1.259 26 G CA 0.336 45.415 45.100 -0.034 0.000 1.512 26 G HN 0.591 nan 8.290 nan 0.000 0.625 27 G N 0.428 109.192 108.800 -0.060 0.000 2.422 27 G HA2 0.008 3.968 3.960 -0.000 0.000 0.607 27 G HA3 0.008 3.968 3.960 -0.000 0.000 0.607 27 G C -0.339 174.480 174.900 -0.134 0.000 1.270 27 G CA -0.759 44.288 45.100 -0.089 0.000 0.992 27 G HN 0.854 nan 8.290 nan 0.000 0.499 28 R N -0.969 119.401 120.500 -0.218 0.000 2.540 28 R HA 0.772 5.111 4.340 -0.000 0.000 0.287 28 R C -0.769 175.216 176.300 -0.525 0.000 0.980 28 R CA -0.901 55.004 56.100 -0.326 0.000 0.966 28 R CB 2.124 32.219 30.300 -0.341 0.000 1.106 28 R HN 0.978 nan 8.270 nan 0.000 0.480 29 I N 2.345 122.659 120.570 -0.427 0.000 2.382 29 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 29 I C -1.287 174.635 176.117 -0.325 0.000 1.002 29 I CA -1.500 59.572 61.300 -0.380 0.000 1.135 29 I CB 0.748 38.651 38.000 -0.160 0.000 1.288 29 I HN 0.598 nan 8.210 nan 0.000 0.448 30 F N 5.599 125.531 119.950 -0.030 0.000 2.399 30 F HA 0.517 5.043 4.527 -0.000 0.000 0.342 30 F C 1.089 176.845 175.800 -0.073 0.000 1.106 30 F CA 0.040 57.986 58.000 -0.091 0.000 1.196 30 F CB 1.001 39.919 39.000 -0.136 0.000 1.163 30 F HN 0.522 nan 8.300 nan 0.000 0.547 31 S N 1.144 116.875 115.700 0.052 0.000 2.894 31 S HA 0.747 5.217 4.470 -0.000 0.000 0.298 31 S C -1.310 173.197 174.600 -0.154 0.000 1.054 31 S CA -0.809 57.431 58.200 0.067 0.000 0.903 31 S CB 1.479 64.717 63.200 0.063 0.000 1.356 31 S HN 0.401 nan 8.310 nan 0.000 0.626 32 F N 0.304 120.270 119.950 0.027 0.000 2.668 32 F HA 0.564 5.091 4.527 -0.000 0.000 0.309 32 F C -0.265 175.500 175.800 -0.059 0.000 1.117 32 F CA -0.520 57.477 58.000 -0.005 0.000 0.951 32 F CB 2.304 41.295 39.000 -0.015 0.000 1.323 32 F HN 0.682 nan 8.300 nan 0.000 0.451 33 T N -0.217 114.406 114.554 0.114 0.000 2.893 33 T HA 0.890 5.240 4.350 -0.000 0.000 0.293 33 T C -1.336 173.325 174.700 -0.064 0.000 1.027 33 T CA -0.801 61.240 62.100 -0.099 0.000 0.988 33 T CB 1.802 70.655 68.868 -0.025 0.000 1.043 33 T HN 1.003 nan 8.240 nan 0.000 0.461 34 A N 2.962 125.657 122.820 -0.208 0.000 2.335 34 A HA 0.713 5.033 4.320 -0.000 0.000 0.304 34 A C -1.050 176.542 177.584 0.013 0.000 1.118 34 A CA -0.767 51.235 52.037 -0.059 0.000 0.757 34 A CB 1.114 20.081 19.000 -0.054 0.000 1.188 34 A HN 0.850 nan 8.150 nan 0.000 0.460 35 L N 3.441 124.741 121.223 0.129 0.000 2.264 35 L HA 0.731 5.071 4.340 -0.000 0.000 0.289 35 L C 0.438 177.393 176.870 0.143 0.000 1.044 35 L CA 0.680 55.649 54.840 0.215 0.000 0.807 35 L CB 1.150 43.333 42.059 0.207 0.000 1.192 35 L HN 0.864 nan 8.230 nan 0.000 0.425 36 T N 1.911 116.565 114.554 0.166 0.000 2.896 36 T HA 0.837 5.187 4.350 -0.000 0.000 0.297 36 T C -0.920 173.866 174.700 0.143 0.000 1.108 36 T CA -0.766 61.401 62.100 0.113 0.000 1.004 36 T CB 1.636 70.544 68.868 0.066 0.000 1.159 36 T HN 0.280 nan 8.240 nan 0.000 0.499 37 V N 1.372 121.343 119.914 0.095 0.000 2.876 37 V HA 0.867 4.987 4.120 -0.000 0.000 0.312 37 V C -0.503 175.625 176.094 0.057 0.000 1.085 37 V CA -0.543 61.815 62.300 0.095 0.000 0.945 37 V CB 2.006 33.871 31.823 0.071 0.000 1.017 37 V HN 1.257 nan 8.190 nan 0.000 0.428 38 V N 0.687 120.632 119.914 0.053 0.000 3.114 38 V HA 1.140 5.260 4.120 -0.000 0.000 0.308 38 V C -0.336 175.776 176.094 0.029 0.000 1.168 38 V CA -0.125 62.194 62.300 0.032 0.000 1.015 38 V CB 1.744 33.581 31.823 0.023 0.000 1.050 38 V HN 1.421 nan 8.190 nan 0.000 0.433 39 G N 1.231 110.044 108.800 0.021 0.000 2.579 39 G HA2 0.498 4.458 3.960 -0.000 0.000 0.292 39 G HA3 0.498 4.458 3.960 -0.000 0.000 0.292 39 G C -0.385 174.525 174.900 0.017 0.000 1.484 39 G CA 0.226 45.337 45.100 0.018 0.000 0.813 39 G HN 1.047 nan 8.290 nan 0.000 0.515 40 D N -0.836 119.574 120.400 0.016 0.000 2.234 40 D HA 0.203 4.843 4.640 -0.000 0.000 0.205 40 D C 1.731 178.044 176.300 0.021 0.000 0.962 40 D CA 1.420 55.429 54.000 0.016 0.000 0.855 40 D CB -0.043 40.765 40.800 0.013 0.000 0.951 40 D HN 1.942 nan 8.370 nan 0.000 0.500 41 G N 0.532 109.348 108.800 0.026 0.000 2.179 41 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.220 41 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.220 41 G C 0.086 175.011 174.900 0.042 0.000 0.990 41 G CA 0.106 45.232 45.100 0.043 0.000 0.646 41 G HN 0.627 nan 8.290 nan 0.000 0.517 42 N N -0.573 118.144 118.700 0.027 0.000 2.732 42 N HA 0.471 5.211 4.740 -0.000 0.000 0.235 42 N C 0.720 176.239 175.510 0.014 0.000 1.466 42 N CA 0.522 53.586 53.050 0.022 0.000 0.751 42 N CB 0.023 38.520 38.487 0.018 0.000 1.317 42 N HN 1.475 nan 8.380 nan 0.000 0.525 43 G N 1.713 110.519 108.800 0.011 0.000 2.481 43 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.230 43 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.230 43 G C -0.805 174.100 174.900 0.009 0.000 1.210 43 G CA -0.564 44.540 45.100 0.007 0.000 0.936 43 G HN 0.603 nan 8.290 nan 0.000 0.583 44 R N -1.243 119.264 120.500 0.011 0.000 2.079 44 R HA -0.002 4.338 4.340 -0.000 0.000 0.288 44 R C -0.313 175.997 176.300 0.018 0.000 1.129 44 R CA 1.083 57.192 56.100 0.015 0.000 1.110 44 R CB -1.433 28.875 30.300 0.013 0.000 3.018 44 R HN 1.277 nan 8.270 nan 0.000 0.504 45 V N 1.057 120.986 119.914 0.025 0.000 2.760 45 V HA 0.823 4.942 4.120 -0.000 0.000 0.309 45 V C 0.608 176.738 176.094 0.059 0.000 1.077 45 V CA -0.545 61.776 62.300 0.035 0.000 0.910 45 V CB 2.497 34.337 31.823 0.028 0.000 1.008 45 V HN 0.773 nan 8.190 nan 0.000 0.424 46 G N 2.204 111.047 108.800 0.072 0.000 2.619 46 G HA2 0.844 4.804 3.960 -0.000 0.000 0.296 46 G HA3 0.844 4.804 3.960 -0.000 0.000 0.296 46 G C -1.628 173.364 174.900 0.154 0.000 1.334 46 G CA -0.675 44.480 45.100 0.093 0.000 0.934 46 G HN 0.985 nan 8.290 nan 0.000 0.476 47 F N -0.035 119.919 119.950 0.006 0.000 2.576 47 F HA 0.895 5.422 4.527 -0.000 0.000 0.313 47 F C -0.041 175.778 175.800 0.031 0.000 1.078 47 F CA -1.162 56.846 58.000 0.014 0.000 0.921 47 F CB 2.181 41.184 39.000 0.004 0.000 1.232 47 F HN 0.779 nan 8.300 nan 0.000 0.459 48 G N 1.969 110.707 108.800 -0.103 0.000 2.563 48 G HA2 0.423 4.383 3.960 -0.000 0.000 0.302 48 G HA3 0.423 4.383 3.960 -0.000 0.000 0.302 48 G C -1.962 173.000 174.900 0.104 0.000 1.301 48 G CA -0.681 44.312 45.100 -0.178 0.000 0.965 48 G HN 0.953 nan 8.290 nan 0.000 0.480 49 Y N 1.268 121.537 120.300 -0.053 0.000 2.893 49 Y HA 0.493 5.043 4.550 -0.000 0.000 0.195 49 Y C 1.434 177.353 175.900 0.032 0.000 0.964 49 Y CA 0.970 59.101 58.100 0.052 0.000 1.596 49 Y CB 0.418 38.929 38.460 0.085 0.000 1.247 49 Y HN 1.290 nan 8.280 nan 0.000 0.464 50 G N 2.776 111.474 108.800 -0.171 0.000 2.978 50 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 50 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 50 G C -1.321 173.353 174.900 -0.376 0.000 1.288 50 G CA 0.171 45.144 45.100 -0.212 0.000 1.026 50 G HN 0.688 nan 8.290 nan 0.000 0.587 51 K N 0.920 121.195 120.400 -0.209 0.000 2.477 51 K HA 0.944 5.264 4.320 -0.000 0.000 0.255 51 K C -0.355 176.228 176.600 -0.028 0.000 0.952 51 K CA -0.650 55.552 56.287 -0.141 0.000 0.826 51 K CB 2.466 34.897 32.500 -0.115 0.000 1.331 51 K HN 2.115 nan 8.250 nan 0.000 0.437 52 A N 0.945 123.783 122.820 0.031 0.000 2.608 52 A HA 0.375 4.695 4.320 -0.000 0.000 0.292 52 A C 0.015 177.679 177.584 0.132 0.000 1.066 52 A CA -0.860 51.209 52.037 0.053 0.000 0.676 52 A CB 1.774 20.782 19.000 0.014 0.000 1.277 52 A HN 0.832 nan 8.150 nan 0.000 0.413 53 R N -0.106 120.463 120.500 0.117 0.000 2.193 53 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 53 R C -0.066 176.356 176.300 0.204 0.000 1.110 53 R CA 1.375 57.583 56.100 0.179 0.000 0.988 53 R CB 0.155 30.521 30.300 0.109 0.000 0.871 53 R HN 0.776 nan 8.270 nan 0.000 0.458 54 E N -1.026 119.202 120.200 0.047 0.000 2.244 54 E HA 0.096 4.446 4.350 -0.000 0.000 0.266 54 E C 0.829 177.248 176.600 -0.301 0.000 0.914 54 E CA -0.561 55.753 56.400 -0.145 0.000 0.794 54 E CB 2.341 31.979 29.700 -0.104 0.000 1.210 54 E HN -0.196 nan 8.360 nan 0.000 0.414 55 V N 3.525 123.072 119.914 -0.611 0.000 2.255 55 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 55 V C -1.024 174.936 176.094 -0.222 0.000 1.051 55 V CA 2.115 64.104 62.300 -0.518 0.000 1.018 55 V CB -1.210 30.292 31.823 -0.535 0.000 0.641 55 V HN 0.693 nan 8.190 nan 0.000 0.445 56 P HA -0.196 nan 4.420 nan 0.000 0.214 56 P C 1.650 178.902 177.300 -0.079 0.000 1.163 56 P CA 2.384 65.421 63.100 -0.105 0.000 0.883 56 P CB -0.207 31.439 31.700 -0.090 0.000 0.788 57 A N 0.263 123.038 122.820 -0.075 0.000 1.986 57 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 57 A C 2.427 179.983 177.584 -0.047 0.000 1.171 57 A CA 2.423 54.431 52.037 -0.049 0.000 0.640 57 A CB -1.451 17.528 19.000 -0.036 0.000 0.811 57 A HN 0.303 nan 8.150 nan 0.000 0.451 58 A N 0.608 123.395 122.820 -0.055 0.000 1.831 58 A HA 0.090 4.410 4.320 -0.000 0.000 0.213 58 A C 2.081 179.627 177.584 -0.063 0.000 1.223 58 A CA 1.418 53.422 52.037 -0.056 0.000 0.604 58 A CB -0.974 18.009 19.000 -0.028 0.000 0.878 58 A HN 1.146 nan 8.150 nan 0.000 0.450 59 I N -1.054 119.483 120.570 -0.056 0.000 2.181 59 I HA -0.376 3.794 4.170 -0.000 0.000 0.247 59 I C 2.217 178.312 176.117 -0.036 0.000 1.081 59 I CA 2.791 64.066 61.300 -0.041 0.000 1.340 59 I CB -0.847 37.130 38.000 -0.038 0.000 1.036 59 I HN 0.543 nan 8.210 nan 0.000 0.417 60 Q N 1.096 120.872 119.800 -0.040 0.000 1.965 60 Q HA -0.266 4.074 4.340 -0.000 0.000 0.200 60 Q C 2.421 178.401 176.000 -0.033 0.000 0.981 60 Q CA 1.965 57.749 55.803 -0.032 0.000 0.834 60 Q CB -0.282 28.437 28.738 -0.032 0.000 0.900 60 Q HN 0.639 nan 8.270 nan 0.000 0.426 61 K N -0.345 120.032 120.400 -0.038 0.000 2.442 61 K HA -0.185 4.134 4.320 -0.000 0.000 0.200 61 K C 1.505 178.079 176.600 -0.045 0.000 1.045 61 K CA 0.837 57.102 56.287 -0.038 0.000 0.937 61 K CB -0.009 32.468 32.500 -0.040 0.000 0.757 61 K HN 0.275 nan 8.250 nan 0.000 0.474 62 A N 0.815 123.607 122.820 -0.047 0.000 1.844 62 A HA -0.071 4.249 4.320 -0.000 0.000 0.212 62 A C 1.975 179.546 177.584 -0.023 0.000 1.221 62 A CA 0.728 52.741 52.037 -0.039 0.000 0.607 62 A CB -0.323 18.655 19.000 -0.037 0.000 0.878 62 A HN 0.183 nan 8.150 nan 0.000 0.451 63 M N 0.217 119.808 119.600 -0.015 0.000 2.116 63 M HA -0.215 4.265 4.480 -0.000 0.000 0.255 63 M C 2.029 178.318 176.300 -0.018 0.000 1.075 63 M CA 2.006 57.300 55.300 -0.009 0.000 1.087 63 M CB -1.384 31.211 32.600 -0.008 0.000 1.340 63 M HN 0.670 nan 8.290 nan 0.000 0.402 64 E N 1.091 121.277 120.200 -0.024 0.000 2.023 64 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 64 E C 1.814 178.391 176.600 -0.038 0.000 1.003 64 E CA 1.475 57.859 56.400 -0.027 0.000 0.809 64 E CB -0.171 29.514 29.700 -0.025 0.000 0.755 64 E HN 0.389 nan 8.360 nan 0.000 0.449 65 K N 0.225 120.595 120.400 -0.049 0.000 2.144 65 K HA -0.191 4.128 4.320 -0.000 0.000 0.209 65 K C 2.107 178.644 176.600 -0.105 0.000 1.047 65 K CA 1.382 57.621 56.287 -0.080 0.000 0.927 65 K CB -0.479 31.966 32.500 -0.091 0.000 0.716 65 K HN 0.266 nan 8.250 nan 0.000 0.454 66 A N 1.624 124.399 122.820 -0.076 0.000 1.968 66 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 66 A C 2.034 179.597 177.584 -0.035 0.000 1.169 66 A CA 0.832 52.835 52.037 -0.057 0.000 0.638 66 A CB -0.197 18.801 19.000 -0.004 0.000 0.812 66 A HN 0.184 nan 8.150 nan 0.000 0.446 67 R N 0.033 120.516 120.500 -0.028 0.000 2.127 67 R HA -0.056 4.284 4.340 -0.000 0.000 0.238 67 R C 0.628 176.914 176.300 -0.023 0.000 1.134 67 R CA 0.811 56.900 56.100 -0.019 0.000 0.975 67 R CB -0.485 29.805 30.300 -0.016 0.000 0.865 67 R HN 0.478 nan 8.270 nan 0.000 0.447 68 R N 0.358 120.836 120.500 -0.037 0.000 2.740 68 R HA 0.141 4.481 4.340 -0.000 0.000 0.223 68 R C 0.719 176.985 176.300 -0.057 0.000 1.362 68 R CA -0.975 55.102 56.100 -0.039 0.000 1.069 68 R CB -0.644 29.631 30.300 -0.041 0.000 1.739 68 R HN 0.053 nan 8.270 nan 0.000 0.533 69 N N -0.050 118.615 118.700 -0.059 0.000 2.678 69 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 69 N C -0.903 174.589 175.510 -0.029 0.000 1.119 69 N CA 0.596 53.604 53.050 -0.071 0.000 0.718 69 N CB -0.345 38.033 38.487 -0.181 0.000 1.060 69 N HN 0.498 nan 8.380 nan 0.000 0.552 70 M N 1.014 120.609 119.600 -0.009 0.000 2.264 70 M HA 0.450 4.930 4.480 -0.000 0.000 0.352 70 M C 0.201 176.515 176.300 0.024 0.000 1.173 70 M CA -0.340 54.970 55.300 0.015 0.000 1.075 70 M CB 1.428 34.033 32.600 0.009 0.000 1.621 70 M HN 0.191 nan 8.290 nan 0.000 0.457 71 I N 2.932 123.523 120.570 0.036 0.000 3.206 71 I HA 0.402 4.572 4.170 -0.000 0.000 0.313 71 I C -0.982 175.151 176.117 0.026 0.000 1.103 71 I CA -0.893 60.427 61.300 0.034 0.000 0.985 71 I CB 2.529 40.558 38.000 0.048 0.000 1.240 71 I HN 0.697 nan 8.210 nan 0.000 0.464 72 N N 2.220 120.933 118.700 0.022 0.000 2.408 72 N HA 0.449 5.189 4.740 -0.000 0.000 0.280 72 N C -1.470 174.048 175.510 0.013 0.000 1.002 72 N CA -0.577 52.483 53.050 0.016 0.000 0.907 72 N CB 2.133 40.629 38.487 0.015 0.000 1.161 72 N HN 0.107 nan 8.380 nan 0.000 0.488 73 V N 1.826 121.744 119.914 0.007 0.000 2.398 73 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 73 V C 0.454 176.546 176.094 -0.004 0.000 1.026 73 V CA -0.680 61.619 62.300 -0.002 0.000 0.868 73 V CB 1.286 33.102 31.823 -0.012 0.000 0.982 73 V HN 0.825 nan 8.190 nan 0.000 0.443 74 A N 6.055 128.872 122.820 -0.005 0.000 3.033 74 A HA 0.397 4.717 4.320 -0.000 0.000 0.250 74 A C 0.391 177.966 177.584 -0.014 0.000 1.633 74 A CA -0.198 51.838 52.037 -0.002 0.000 1.290 74 A CB -0.886 18.120 19.000 0.010 0.000 1.048 74 A HN 0.795 nan 8.150 nan 0.000 0.648 75 L N 0.632 121.845 121.223 -0.017 0.000 2.573 75 L HA -0.090 4.250 4.340 -0.000 0.000 0.290 75 L C 0.720 177.582 176.870 -0.014 0.000 1.247 75 L CA 0.466 55.294 54.840 -0.022 0.000 0.876 75 L CB 0.184 42.236 42.059 -0.011 0.000 1.123 75 L HN 0.692 nan 8.230 nan 0.000 0.505 76 N N 2.353 121.041 118.700 -0.019 0.000 2.362 76 N HA 0.255 4.995 4.740 -0.000 0.000 0.298 76 N C 0.441 175.949 175.510 -0.005 0.000 1.048 76 N CA 0.006 53.051 53.050 -0.008 0.000 0.858 76 N CB 0.971 39.453 38.487 -0.009 0.000 1.218 76 N HN 0.740 nan 8.380 nan 0.000 0.488 77 N N 2.130 120.831 118.700 0.001 0.000 3.013 77 N HA -0.318 4.422 4.740 -0.000 0.000 0.183 77 N C 0.155 175.669 175.510 0.007 0.000 0.363 77 N CA 2.045 55.097 53.050 0.003 0.000 1.873 77 N CB -1.506 36.983 38.487 0.003 0.000 1.363 77 N HN 0.671 nan 8.380 nan 0.000 0.392 78 G N 0.512 109.319 108.800 0.012 0.000 4.765 78 G HA2 0.386 4.345 3.960 -0.000 0.000 0.276 78 G HA3 0.386 4.345 3.960 -0.000 0.000 0.276 78 G C -0.146 174.777 174.900 0.038 0.000 0.986 78 G CA 1.151 46.270 45.100 0.031 0.000 0.755 78 G HN 0.907 nan 8.290 nan 0.000 0.391 79 T N -1.134 113.423 114.554 0.005 0.000 2.626 79 T HA 0.621 4.971 4.350 -0.000 0.000 0.299 79 T C -0.744 173.925 174.700 -0.051 0.000 1.181 79 T CA -0.611 61.478 62.100 -0.019 0.000 1.053 79 T CB 0.836 69.695 68.868 -0.015 0.000 1.566 79 T HN -0.091 nan 8.240 nan 0.000 0.486 80 L N 1.481 122.653 121.223 -0.085 0.000 2.475 80 L HA 0.375 4.715 4.340 -0.000 0.000 0.250 80 L C 1.355 178.155 176.870 -0.116 0.000 1.224 80 L CA 0.216 54.975 54.840 -0.135 0.000 0.821 80 L CB 0.474 42.418 42.059 -0.192 0.000 1.141 80 L HN 0.886 nan 8.230 nan 0.000 0.494 81 Q N -0.726 118.974 119.800 -0.166 0.000 2.581 81 Q HA 0.093 4.433 4.340 -0.000 0.000 0.222 81 Q C -0.281 175.703 176.000 -0.026 0.000 0.904 81 Q CA 0.427 56.188 55.803 -0.070 0.000 0.923 81 Q CB -0.029 28.703 28.738 -0.009 0.000 1.117 81 Q HN 0.789 nan 8.270 nan 0.000 0.618 82 H N -0.821 118.244 119.070 -0.009 0.000 2.621 82 H HA 0.646 5.201 4.556 -0.000 0.000 0.360 82 H C -2.720 172.598 175.328 -0.017 0.000 1.163 82 H CA -2.868 53.179 56.048 -0.001 0.000 1.194 82 H CB 0.741 30.509 29.762 0.010 0.000 1.649 82 H HN -0.175 nan 8.280 nan 0.000 0.532 83 P HA 0.157 nan 4.420 nan 0.000 0.271 83 P C -0.777 176.615 177.300 0.153 0.000 1.216 83 P CA -0.320 62.802 63.100 0.037 0.000 0.776 83 P CB 1.641 33.423 31.700 0.137 0.000 0.881 84 V N 2.709 122.607 119.914 -0.026 0.000 2.925 84 V HA 0.541 4.661 4.120 -0.000 0.000 0.311 84 V C -0.843 175.289 176.094 0.063 0.000 1.104 84 V CA -0.928 61.419 62.300 0.079 0.000 0.954 84 V CB 2.375 34.214 31.823 0.026 0.000 1.022 84 V HN 0.529 nan 8.190 nan 0.000 0.427 85 K N 2.906 123.399 120.400 0.154 0.000 2.316 85 K HA 0.845 5.165 4.320 -0.000 0.000 0.251 85 K C -0.547 176.124 176.600 0.119 0.000 0.934 85 K CA -0.205 56.199 56.287 0.194 0.000 0.802 85 K CB 2.099 34.746 32.500 0.245 0.000 1.171 85 K HN 1.033 nan 8.250 nan 0.000 0.426 86 G N 1.557 110.422 108.800 0.108 0.000 2.740 86 G HA2 0.535 4.495 3.960 -0.000 0.000 0.296 86 G HA3 0.535 4.495 3.960 -0.000 0.000 0.296 86 G C -1.370 173.579 174.900 0.083 0.000 1.439 86 G CA -0.585 44.561 45.100 0.077 0.000 1.066 86 G HN 0.480 nan 8.290 nan 0.000 0.527 87 V N -0.421 119.542 119.914 0.081 0.000 3.074 87 V HA 0.925 5.045 4.120 -0.000 0.000 0.314 87 V C -0.779 175.395 176.094 0.132 0.000 1.117 87 V CA -1.142 61.211 62.300 0.088 0.000 1.014 87 V CB 2.258 34.118 31.823 0.062 0.000 1.057 87 V HN 1.155 nan 8.190 nan 0.000 0.438 88 H N 0.328 119.398 119.070 -0.001 0.000 3.143 88 H HA 0.276 4.832 4.556 -0.000 0.000 0.303 88 H C 0.086 175.406 175.328 -0.013 0.000 1.109 88 H CA 0.608 56.650 56.048 -0.010 0.000 1.494 88 H CB 1.558 31.304 29.762 -0.027 0.000 2.132 88 H HN 1.113 nan 8.280 nan 0.000 0.433 89 T N 3.016 117.467 114.554 -0.173 0.000 13.879 89 T HA -0.298 4.052 4.350 -0.000 0.000 0.418 89 T C 1.563 176.285 174.700 0.037 0.000 1.442 89 T CA 2.921 64.999 62.100 -0.037 0.000 2.336 89 T CB -1.428 67.494 68.868 0.090 0.000 2.768 89 T HN 0.829 nan 8.240 nan 0.000 0.395 90 G N 0.527 109.368 108.800 0.069 0.000 2.464 90 G HA2 0.237 4.196 3.960 -0.000 0.000 0.217 90 G HA3 0.237 4.196 3.960 -0.000 0.000 0.217 90 G C 0.485 175.418 174.900 0.057 0.000 1.138 90 G CA 0.958 46.087 45.100 0.048 0.000 0.793 90 G HN 0.731 nan 8.290 nan 0.000 0.539 91 S N 1.540 117.284 115.700 0.074 0.000 2.489 91 S HA 0.477 4.947 4.470 -0.000 0.000 0.277 91 S C -0.133 174.517 174.600 0.082 0.000 1.230 91 S CA -0.577 57.663 58.200 0.067 0.000 1.053 91 S CB 1.136 64.360 63.200 0.040 0.000 0.955 91 S HN 0.218 nan 8.310 nan 0.000 0.488 92 R N 2.311 122.872 120.500 0.102 0.000 2.294 92 R HA 0.548 4.888 4.340 -0.000 0.000 0.319 92 R C -0.845 175.553 176.300 0.163 0.000 0.984 92 R CA -0.491 55.687 56.100 0.130 0.000 0.861 92 R CB 0.843 31.230 30.300 0.146 0.000 1.104 92 R HN 0.355 nan 8.270 nan 0.000 0.451 93 V N 4.003 124.009 119.914 0.154 0.000 2.864 93 V HA 0.631 4.751 4.120 -0.000 0.000 0.314 93 V C -1.020 175.229 176.094 0.257 0.000 1.073 93 V CA -0.793 61.599 62.300 0.152 0.000 0.956 93 V CB 2.126 33.987 31.823 0.064 0.000 1.023 93 V HN 0.726 nan 8.190 nan 0.000 0.435 94 F N 6.065 126.052 119.950 0.062 0.000 2.639 94 F HA 0.732 5.259 4.527 -0.000 0.000 0.320 94 F C -1.236 174.583 175.800 0.031 0.000 1.128 94 F CA -0.832 57.208 58.000 0.067 0.000 1.037 94 F CB 1.713 40.789 39.000 0.127 0.000 1.288 94 F HN 0.492 nan 8.300 nan 0.000 0.463 95 M N 4.862 123.887 119.600 -0.959 0.000 2.433 95 M HA 0.533 5.013 4.480 -0.000 0.000 0.290 95 M C -2.083 173.677 176.300 -0.900 0.000 1.173 95 M CA -0.642 54.181 55.300 -0.795 0.000 0.905 95 M CB 2.336 34.728 32.600 -0.346 0.000 1.692 95 M HN 0.640 nan 8.290 nan 0.000 0.462 96 Q N 3.154 122.603 119.800 -0.584 0.000 2.235 96 Q HA 0.512 4.852 4.340 -0.000 0.000 0.256 96 Q C -2.197 173.702 176.000 -0.167 0.000 0.951 96 Q CA -1.424 54.204 55.803 -0.291 0.000 0.890 96 Q CB 2.313 31.011 28.738 -0.066 0.000 1.279 96 Q HN 0.479 nan 8.270 nan 0.000 0.444 97 P HA -0.125 nan 4.420 nan 0.000 0.201 97 P C -0.618 176.658 177.300 -0.041 0.000 1.038 97 P CA 0.800 63.853 63.100 -0.078 0.000 0.756 97 P CB -0.060 31.604 31.700 -0.060 0.000 0.626 98 A N -1.038 121.773 122.820 -0.016 0.000 2.433 98 A HA -0.050 4.269 4.320 -0.000 0.000 0.685 98 A C 0.508 178.091 177.584 -0.000 0.000 0.139 98 A CA 0.228 52.266 52.037 0.000 0.000 0.035 98 A CB -2.270 16.736 19.000 0.010 0.000 3.969 98 A HN 0.546 nan 8.150 nan 0.000 0.547 99 S N 1.208 116.911 115.700 0.005 0.000 2.561 99 S HA 0.339 4.809 4.470 -0.000 0.000 0.294 99 S C 0.539 175.144 174.600 0.008 0.000 1.294 99 S CA 0.882 59.086 58.200 0.007 0.000 1.055 99 S CB 0.078 63.283 63.200 0.008 0.000 0.819 99 S HN 1.833 nan 8.310 nan 0.000 0.503 100 E N 3.000 123.207 120.200 0.012 0.000 2.338 100 E HA 0.491 4.841 4.350 -0.000 0.000 0.272 100 E C 0.843 177.450 176.600 0.012 0.000 1.029 100 E CA -0.091 56.318 56.400 0.015 0.000 0.872 100 E CB 0.641 30.357 29.700 0.027 0.000 1.015 100 E HN 0.520 nan 8.360 nan 0.000 0.417 101 G N 1.744 110.550 108.800 0.011 0.000 2.939 101 G HA2 0.064 4.024 3.960 -0.000 0.000 0.216 101 G HA3 0.064 4.024 3.960 -0.000 0.000 0.216 101 G C 0.705 175.611 174.900 0.010 0.000 1.125 101 G CA 0.329 45.435 45.100 0.010 0.000 0.766 101 G HN 0.582 nan 8.290 nan 0.000 0.541 102 T N -1.034 113.528 114.554 0.013 0.000 3.231 102 T HA 0.390 4.740 4.350 -0.000 0.000 0.269 102 T C 0.628 175.342 174.700 0.024 0.000 0.849 102 T CA 0.698 62.806 62.100 0.015 0.000 0.837 102 T CB 0.691 69.565 68.868 0.010 0.000 1.254 102 T HN 1.323 nan 8.240 nan 0.000 0.640 103 G N 2.197 111.012 108.800 0.026 0.000 2.981 103 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.686 103 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.686 103 G C -0.047 174.865 174.900 0.019 0.000 1.068 103 G CA -0.308 44.816 45.100 0.041 0.000 0.806 103 G HN 1.188 nan 8.290 nan 0.000 0.568 104 I N 0.959 121.523 120.570 -0.011 0.000 6.400 104 I HA -0.250 3.920 4.170 -0.000 0.000 0.126 104 I C 0.697 176.792 176.117 -0.036 0.000 1.494 104 I CA 1.089 62.359 61.300 -0.048 0.000 2.484 104 I CB -0.418 37.524 38.000 -0.097 0.000 2.837 104 I HN 0.910 nan 8.210 nan 0.000 0.286 105 I N 4.889 125.440 120.570 -0.032 0.000 2.297 105 I HA 0.870 5.040 4.170 -0.000 0.000 0.291 105 I C 0.281 176.375 176.117 -0.038 0.000 1.033 105 I CA 0.159 61.443 61.300 -0.027 0.000 1.253 105 I CB 1.228 39.219 38.000 -0.015 0.000 1.396 105 I HN 0.433 nan 8.210 nan 0.000 0.476 106 A N 4.142 126.937 122.820 -0.041 0.000 2.467 106 A HA 0.797 5.117 4.320 -0.000 0.000 0.301 106 A C -0.288 177.268 177.584 -0.046 0.000 1.126 106 A CA -0.350 51.657 52.037 -0.050 0.000 0.632 106 A CB 0.256 19.218 19.000 -0.062 0.000 1.331 106 A HN 0.903 nan 8.150 nan 0.000 0.482 107 G N -0.255 108.514 108.800 -0.052 0.000 2.527 107 G HA2 0.552 4.512 3.960 -0.000 0.000 0.248 107 G HA3 0.552 4.512 3.960 -0.000 0.000 0.248 107 G C 0.646 175.521 174.900 -0.041 0.000 1.231 107 G CA 0.344 45.417 45.100 -0.045 0.000 0.838 107 G HN 1.622 nan 8.290 nan 0.000 0.570 108 G N -0.523 108.257 108.800 -0.032 0.000 2.474 108 G HA2 0.548 4.508 3.960 -0.000 0.000 0.233 108 G HA3 0.548 4.508 3.960 -0.000 0.000 0.233 108 G C 0.717 175.598 174.900 -0.031 0.000 1.278 108 G CA 1.033 46.117 45.100 -0.027 0.000 0.861 108 G HN 2.235 nan 8.290 nan 0.000 0.567 109 A N 2.504 125.305 122.820 -0.032 0.000 2.416 109 A HA 0.193 4.513 4.320 -0.000 0.000 0.679 109 A C 1.248 178.799 177.584 -0.055 0.000 0.152 109 A CA 1.170 53.181 52.037 -0.042 0.000 0.074 109 A CB -1.815 17.159 19.000 -0.042 0.000 3.935 109 A HN 2.904 nan 8.150 nan 0.000 0.542 110 M N -0.365 119.197 119.600 -0.064 0.000 2.931 110 M HA -0.282 4.198 4.480 -0.000 0.000 0.190 110 M C 0.553 176.810 176.300 -0.072 0.000 0.626 110 M CA 2.740 57.997 55.300 -0.072 0.000 0.722 110 M CB -1.480 31.075 32.600 -0.075 0.000 2.597 110 M HN 1.393 nan 8.290 nan 0.000 0.299 111 R N 0.395 120.859 120.500 -0.061 0.000 2.472 111 R HA 0.592 4.932 4.340 -0.000 0.000 0.279 111 R C 1.380 177.648 176.300 -0.054 0.000 0.953 111 R CA 0.753 56.816 56.100 -0.062 0.000 1.088 111 R CB 0.381 30.652 30.300 -0.049 0.000 1.197 111 R HN 0.597 nan 8.270 nan 0.000 0.536 112 A N -0.106 122.686 122.820 -0.047 0.000 2.182 112 A HA 0.049 4.369 4.320 -0.000 0.000 0.222 112 A C 1.670 179.232 177.584 -0.037 0.000 1.904 112 A CA 0.489 52.506 52.037 -0.033 0.000 0.808 112 A CB -0.958 18.031 19.000 -0.019 0.000 1.404 112 A HN 0.118 nan 8.150 nan 0.000 0.587 113 V N -0.010 119.882 119.914 -0.036 0.000 2.439 113 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 113 V C 2.163 178.224 176.094 -0.054 0.000 1.074 113 V CA 2.703 64.983 62.300 -0.033 0.000 1.076 113 V CB -0.678 31.119 31.823 -0.043 0.000 0.664 113 V HN 0.405 nan 8.190 nan 0.000 0.461 114 L N 0.492 121.669 121.223 -0.077 0.000 2.093 114 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 114 L C 2.628 179.409 176.870 -0.148 0.000 1.085 114 L CA 2.498 57.274 54.840 -0.107 0.000 0.755 114 L CB -0.830 41.160 42.059 -0.115 0.000 0.904 114 L HN 0.605 nan 8.230 nan 0.000 0.435 115 E N -0.603 119.516 120.200 -0.135 0.000 2.046 115 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 115 E C 1.997 178.533 176.600 -0.106 0.000 0.982 115 E CA 1.690 57.987 56.400 -0.172 0.000 0.800 115 E CB -0.011 29.630 29.700 -0.097 0.000 0.756 115 E HN 0.384 nan 8.360 nan 0.000 0.449 116 V N -1.235 118.650 119.914 -0.049 0.000 3.510 116 V HA 0.185 4.305 4.120 -0.000 0.000 0.270 116 V C 1.945 178.031 176.094 -0.014 0.000 1.201 116 V CA 1.204 63.496 62.300 -0.013 0.000 1.166 116 V CB -0.159 31.665 31.823 0.002 0.000 0.825 116 V HN 0.287 nan 8.190 nan 0.000 0.484 117 A N 0.630 123.426 122.820 -0.040 0.000 1.968 117 A HA 0.406 4.726 4.320 -0.000 0.000 0.217 117 A C 2.247 179.818 177.584 -0.023 0.000 1.169 117 A CA 1.469 53.487 52.037 -0.032 0.000 0.638 117 A CB -0.702 18.268 19.000 -0.051 0.000 0.812 117 A HN 1.718 nan 8.150 nan 0.000 0.446 118 G N -1.700 107.075 108.800 -0.042 0.000 2.179 118 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.220 118 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.220 118 G C 0.474 175.393 174.900 0.030 0.000 0.990 118 G CA 0.463 45.585 45.100 0.037 0.000 0.646 118 G HN 1.788 nan 8.290 nan 0.000 0.517 119 V N -0.766 119.085 119.914 -0.106 0.000 2.555 119 V HA 0.759 4.879 4.120 -0.000 0.000 0.286 119 V C -0.076 175.873 176.094 -0.241 0.000 1.044 119 V CA -0.295 61.943 62.300 -0.103 0.000 1.026 119 V CB 0.880 32.636 31.823 -0.111 0.000 0.981 119 V HN 0.368 nan 8.190 nan 0.000 0.480 120 H N 5.054 124.105 119.070 -0.033 0.000 3.092 120 H HA 0.492 5.048 4.556 -0.000 0.000 0.308 120 H C 0.417 175.728 175.328 -0.028 0.000 1.047 120 H CA 0.232 56.263 56.048 -0.027 0.000 1.466 120 H CB 1.009 30.759 29.762 -0.021 0.000 1.597 120 H HN 1.079 nan 8.280 nan 0.000 0.512 121 N N 0.057 118.784 118.700 0.045 0.000 2.460 121 N HA -0.150 4.590 4.740 -0.000 0.000 0.294 121 N C -0.695 174.805 175.510 -0.016 0.000 1.647 121 N CA 0.379 53.442 53.050 0.022 0.000 3.268 121 N CB -0.201 38.298 38.487 0.019 0.000 1.531 121 N HN 0.189 nan 8.380 nan 0.000 1.134 122 V N 1.492 121.378 119.914 -0.047 0.000 2.788 122 V HA 0.374 4.494 4.120 -0.000 0.000 0.307 122 V C 0.399 176.452 176.094 -0.067 0.000 1.069 122 V CA -0.418 61.839 62.300 -0.071 0.000 1.173 122 V CB 0.210 31.966 31.823 -0.110 0.000 0.925 122 V HN 0.228 nan 8.190 nan 0.000 0.492 123 L N 4.616 125.801 121.223 -0.063 0.000 2.305 123 L HA 0.792 5.132 4.340 -0.000 0.000 0.281 123 L C 0.523 177.342 176.870 -0.086 0.000 1.085 123 L CA 0.519 55.332 54.840 -0.045 0.000 0.813 123 L CB 0.450 42.508 42.059 -0.001 0.000 1.157 123 L HN 1.053 nan 8.230 nan 0.000 0.436 124 A N 3.199 125.979 122.820 -0.067 0.000 2.387 124 A HA 0.973 5.293 4.320 -0.000 0.000 0.298 124 A C -0.764 176.807 177.584 -0.022 0.000 1.165 124 A CA -0.665 51.326 52.037 -0.077 0.000 0.814 124 A CB 1.762 20.707 19.000 -0.092 0.000 1.357 124 A HN 0.674 nan 8.150 nan 0.000 0.443 125 K N -0.679 119.715 120.400 -0.011 0.000 2.592 125 K HA 0.555 4.875 4.320 -0.000 0.000 0.259 125 K C -1.535 174.980 176.600 -0.141 0.000 0.937 125 K CA -0.209 56.014 56.287 -0.107 0.000 0.874 125 K CB 1.639 34.030 32.500 -0.183 0.000 1.339 125 K HN 1.310 nan 8.250 nan 0.000 0.425 126 A N 3.960 126.668 122.820 -0.186 0.000 2.260 126 A HA 0.567 4.887 4.320 -0.000 0.000 0.314 126 A C -1.424 176.044 177.584 -0.194 0.000 1.257 126 A CA -0.399 51.569 52.037 -0.114 0.000 0.871 126 A CB 0.077 19.040 19.000 -0.061 0.000 1.166 126 A HN 0.597 nan 8.150 nan 0.000 0.522 127 Y N 1.543 121.866 120.300 0.037 0.000 2.432 127 Y HA 0.571 5.121 4.550 -0.000 0.000 0.322 127 Y C 1.403 177.312 175.900 0.015 0.000 1.246 127 Y CA 0.843 58.956 58.100 0.021 0.000 1.268 127 Y CB 1.502 39.970 38.460 0.013 0.000 1.276 127 Y HN 1.291 nan 8.280 nan 0.000 0.499 128 G N 0.408 109.327 108.800 0.197 0.000 2.498 128 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 128 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 128 G C -0.269 174.670 174.900 0.066 0.000 1.170 128 G CA -0.256 44.908 45.100 0.106 0.000 0.944 128 G HN 0.848 nan 8.290 nan 0.000 0.567 129 S N -0.251 115.478 115.700 0.049 0.000 2.531 129 S HA 0.479 4.949 4.470 -0.000 0.000 0.279 129 S C 1.314 175.927 174.600 0.021 0.000 1.305 129 S CA 1.257 59.476 58.200 0.031 0.000 1.058 129 S CB 1.103 64.319 63.200 0.027 0.000 0.899 129 S HN 1.542 nan 8.310 nan 0.000 0.493 130 T N 3.996 118.556 114.554 0.010 0.000 3.163 130 T HA 0.132 4.482 4.350 -0.000 0.000 0.252 130 T C 0.572 175.266 174.700 -0.009 0.000 1.056 130 T CA -0.409 61.688 62.100 -0.004 0.000 0.947 130 T CB -0.787 68.076 68.868 -0.008 0.000 1.016 130 T HN 0.641 nan 8.240 nan 0.000 0.554 131 N N 3.144 121.841 118.700 -0.005 0.000 2.429 131 N HA 0.048 4.788 4.740 -0.000 0.000 0.271 131 N C -1.286 174.207 175.510 -0.029 0.000 1.272 131 N CA -1.641 51.403 53.050 -0.010 0.000 0.921 131 N CB 1.568 40.053 38.487 -0.003 0.000 1.128 131 N HN 0.206 nan 8.380 nan 0.000 0.481 132 P HA -0.200 nan 4.420 nan 0.000 0.215 132 P C 1.480 178.729 177.300 -0.084 0.000 1.163 132 P CA 1.264 64.339 63.100 -0.042 0.000 0.894 132 P CB 0.186 31.882 31.700 -0.007 0.000 0.791 133 I N -0.058 120.470 120.570 -0.071 0.000 2.479 133 I HA -0.263 3.907 4.170 -0.000 0.000 0.258 133 I C 1.854 177.822 176.117 -0.248 0.000 1.165 133 I CA 1.658 62.876 61.300 -0.136 0.000 1.422 133 I CB -1.037 36.872 38.000 -0.151 0.000 1.087 133 I HN 0.008 nan 8.210 nan 0.000 0.441 134 N N -0.865 117.718 118.700 -0.195 0.000 2.508 134 N HA 0.018 4.758 4.740 -0.000 0.000 0.186 134 N C 1.891 177.273 175.510 -0.212 0.000 1.034 134 N CA 0.977 53.879 53.050 -0.247 0.000 0.885 134 N CB -0.854 37.590 38.487 -0.072 0.000 1.135 134 N HN 0.264 nan 8.380 nan 0.000 0.435 135 V N 1.264 121.102 119.914 -0.127 0.000 2.231 135 V HA -0.053 4.067 4.120 -0.000 0.000 0.248 135 V C 0.999 177.001 176.094 -0.153 0.000 1.054 135 V CA 1.341 63.580 62.300 -0.101 0.000 1.015 135 V CB -0.444 31.340 31.823 -0.065 0.000 0.638 135 V HN 0.122 nan 8.190 nan 0.000 0.444 136 V N 2.858 122.662 119.914 -0.184 0.000 2.324 136 V HA 0.432 4.552 4.120 -0.000 0.000 0.244 136 V C 0.771 176.588 176.094 -0.462 0.000 1.144 136 V CA 1.268 63.420 62.300 -0.246 0.000 1.158 136 V CB -0.438 31.276 31.823 -0.183 0.000 1.254 136 V HN 0.829 nan 8.190 nan 0.000 0.492 137 R N 3.599 123.840 120.500 -0.431 0.000 1.676 137 R HA 0.026 4.366 4.340 -0.000 0.000 0.028 137 R C 1.684 177.807 176.300 -0.294 0.000 0.822 137 R CA 0.837 56.602 56.100 -0.559 0.000 3.532 137 R CB -1.169 28.694 30.300 -0.729 0.000 0.730 137 R HN 0.567 nan 8.270 nan 0.000 0.580 138 A N 0.741 123.436 122.820 -0.208 0.000 1.972 138 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 138 A C 2.004 179.559 177.584 -0.048 0.000 1.169 138 A CA 2.310 54.314 52.037 -0.055 0.000 0.635 138 A CB -0.828 18.171 19.000 -0.001 0.000 0.810 138 A HN 0.701 nan 8.150 nan 0.000 0.446 139 T N -2.153 112.349 114.554 -0.087 0.000 2.812 139 T HA -0.054 4.295 4.350 -0.000 0.000 0.264 139 T C 1.702 176.363 174.700 -0.066 0.000 1.042 139 T CA 1.331 63.389 62.100 -0.071 0.000 1.140 139 T CB -0.431 68.385 68.868 -0.086 0.000 0.870 139 T HN 0.112 nan 8.240 nan 0.000 0.445 140 I N 2.694 123.211 120.570 -0.089 0.000 2.142 140 I HA -0.086 4.084 4.170 -0.000 0.000 0.240 140 I C 2.184 178.296 176.117 -0.010 0.000 1.078 140 I CA 1.430 62.703 61.300 -0.045 0.000 1.343 140 I CB -0.664 37.311 38.000 -0.040 0.000 1.046 140 I HN 0.196 nan 8.210 nan 0.000 0.405 141 D N -0.191 120.204 120.400 -0.008 0.000 2.310 141 D HA -0.092 4.548 4.640 -0.000 0.000 0.212 141 D C 2.234 178.549 176.300 0.024 0.000 0.965 141 D CA 1.142 55.158 54.000 0.026 0.000 0.879 141 D CB -0.225 40.605 40.800 0.050 0.000 0.921 141 D HN 0.394 nan 8.370 nan 0.000 0.510 142 G N -0.545 108.259 108.800 0.006 0.000 2.511 142 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 142 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 142 G C 1.395 176.292 174.900 -0.005 0.000 1.133 142 G CA 0.180 45.284 45.100 0.008 0.000 0.792 142 G HN 0.250 nan 8.290 nan 0.000 0.539 143 L N -0.545 120.670 121.223 -0.014 0.000 2.316 143 L HA 0.183 4.522 4.340 -0.000 0.000 0.207 143 L C 2.492 179.363 176.870 0.001 0.000 1.070 143 L CA 0.456 55.282 54.840 -0.023 0.000 0.820 143 L CB -0.333 41.707 42.059 -0.032 0.000 0.992 143 L HN 0.231 nan 8.230 nan 0.000 0.466 144 E N 1.851 122.060 120.200 0.015 0.000 2.037 144 E HA -0.332 4.018 4.350 -0.000 0.000 0.214 144 E C 1.796 178.417 176.600 0.034 0.000 1.041 144 E CA 2.266 58.683 56.400 0.027 0.000 0.872 144 E CB -0.307 29.415 29.700 0.037 0.000 0.785 144 E HN 0.552 nan 8.360 nan 0.000 0.476 145 N N 1.615 120.339 118.700 0.041 0.000 2.247 145 N HA -0.262 4.478 4.740 -0.000 0.000 0.189 145 N C 1.313 176.865 175.510 0.071 0.000 1.009 145 N CA 1.157 54.238 53.050 0.052 0.000 0.872 145 N CB -0.986 37.534 38.487 0.056 0.000 0.980 145 N HN 0.336 nan 8.380 nan 0.000 0.436 146 M N 2.019 121.662 119.600 0.071 0.000 2.261 146 M HA -0.082 4.398 4.480 -0.000 0.000 0.350 146 M C -0.861 175.507 176.300 0.114 0.000 1.343 146 M CA 0.038 55.401 55.300 0.106 0.000 1.003 146 M CB 0.258 32.855 32.600 -0.005 0.000 1.848 146 M HN 0.194 nan 8.290 nan 0.000 0.456 147 N N 3.051 121.873 118.700 0.203 0.000 2.443 147 N HA 0.307 5.046 4.740 -0.000 0.000 0.295 147 N C -1.016 174.560 175.510 0.109 0.000 1.076 147 N CA -0.787 52.338 53.050 0.124 0.000 0.919 147 N CB 1.264 39.802 38.487 0.086 0.000 1.176 147 N HN 0.649 nan 8.380 nan 0.000 0.487 148 S N 0.879 116.617 115.700 0.063 0.000 2.808 148 S HA 0.005 4.474 4.470 -0.000 0.000 0.342 148 S C -1.415 173.216 174.600 0.052 0.000 1.154 148 S CA -0.660 57.568 58.200 0.047 0.000 1.476 148 S CB -0.367 62.852 63.200 0.032 0.000 1.290 148 S HN 0.569 nan 8.310 nan 0.000 0.582 149 P HA -0.206 nan 4.420 nan 0.000 0.205 149 P C 1.339 178.662 177.300 0.039 0.000 1.203 149 P CA 1.404 64.542 63.100 0.064 0.000 0.926 149 P CB -0.096 31.642 31.700 0.063 0.000 0.767 150 E N -0.602 119.617 120.200 0.030 0.000 2.501 150 E HA -0.103 4.247 4.350 -0.000 0.000 0.203 150 E C 0.919 177.530 176.600 0.019 0.000 1.072 150 E CA 0.765 57.178 56.400 0.022 0.000 0.885 150 E CB -0.605 29.105 29.700 0.017 0.000 0.813 150 E HN 0.235 nan 8.360 nan 0.000 0.556 151 M N 0.938 120.551 119.600 0.022 0.000 2.747 151 M HA 0.088 4.568 4.480 -0.000 0.000 0.402 151 M C 1.249 177.561 176.300 0.020 0.000 1.238 151 M CA 0.023 55.334 55.300 0.019 0.000 0.877 151 M CB 1.037 33.647 32.600 0.017 0.000 1.424 151 M HN 0.092 nan 8.290 nan 0.000 0.511 152 V N -1.621 118.306 119.914 0.022 0.000 2.759 152 V HA -0.020 4.100 4.120 -0.000 0.000 0.256 152 V C 2.360 178.462 176.094 0.013 0.000 1.080 152 V CA 1.655 63.967 62.300 0.019 0.000 1.101 152 V CB -1.460 30.374 31.823 0.019 0.000 0.698 152 V HN 0.408 nan 8.190 nan 0.000 0.477 153 A N 0.919 123.746 122.820 0.012 0.000 2.042 153 A HA -0.108 4.212 4.320 -0.000 0.000 0.222 153 A C 2.490 180.079 177.584 0.008 0.000 1.167 153 A CA 2.474 54.516 52.037 0.009 0.000 0.649 153 A CB -1.051 17.954 19.000 0.009 0.000 0.809 153 A HN 1.089 nan 8.150 nan 0.000 0.457 154 A N 0.953 123.779 122.820 0.010 0.000 1.970 154 A HA -0.359 3.960 4.320 -0.000 0.000 0.227 154 A C 1.976 179.564 177.584 0.007 0.000 1.568 154 A CA 3.108 55.151 52.037 0.009 0.000 0.813 154 A CB -0.772 18.235 19.000 0.012 0.000 0.833 154 A HN 0.631 nan 8.150 nan 0.000 0.492 155 K N -0.045 120.359 120.400 0.007 0.000 2.167 155 K HA 0.087 4.407 4.320 -0.000 0.000 0.203 155 K C 1.433 178.035 176.600 0.003 0.000 1.052 155 K CA 0.672 56.961 56.287 0.004 0.000 0.956 155 K CB -0.312 32.190 32.500 0.003 0.000 0.735 155 K HN 0.410 nan 8.250 nan 0.000 0.451 156 R N 0.253 120.755 120.500 0.004 0.000 3.255 156 R HA 0.016 4.356 4.340 -0.000 0.000 0.268 156 R C 1.596 177.899 176.300 0.004 0.000 1.121 156 R CA 1.264 57.366 56.100 0.004 0.000 1.133 156 R CB -0.887 29.416 30.300 0.005 0.000 1.038 156 R HN 0.459 nan 8.270 nan 0.000 0.523 157 G N 0.446 109.248 108.800 0.004 0.000 4.156 157 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.222 157 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.222 157 G C 0.271 175.173 174.900 0.003 0.000 1.624 157 G CA 1.640 46.742 45.100 0.004 0.000 1.618 157 G HN 0.674 nan 8.290 nan 0.000 0.769 158 K N 0.000 120.402 120.400 0.003 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.289 56.287 0.003 0.000 0.838 158 K CB 0.000 32.502 32.500 0.003 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543