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 1ww5_1_D DATA FIRST_RESID 2 DATA SEQUENCE TTSAVNIYNI SAGASVDLAA PVTTGDIVTF FSSALNLSAG AGSPNNTALN DATA SEQUENCE LLSENGAYLL HIAFRLQENV IVFNSRQPNA PWLVEQRVSN VANQFIGSGG DATA SEQUENCE KAMVTVFDHG DKYQVVINEK TVIQYTKQIS GTTSSLSYNS TEGTSIFSTV DATA SEQUENCE VEAVTYTGLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.713 174.700 0.022 0.000 1.109 2 T CA 0.000 62.113 62.100 0.021 0.000 1.349 2 T CB 0.000 68.879 68.868 0.018 0.000 0.612 3 T N 1.291 115.861 114.554 0.026 0.000 3.658 3 T HA 0.651 5.001 4.350 -0.000 0.000 0.245 3 T C -0.033 174.687 174.700 0.033 0.000 1.292 3 T CA -0.376 61.739 62.100 0.026 0.000 1.598 3 T CB 0.680 69.561 68.868 0.021 0.000 0.861 3 T HN 0.232 nan 8.240 nan 0.000 0.663 4 S N 1.573 117.298 115.700 0.042 0.000 2.587 4 S HA 0.704 5.174 4.470 -0.000 0.000 0.260 4 S C 0.510 175.143 174.600 0.054 0.000 1.353 4 S CA -0.461 57.773 58.200 0.058 0.000 0.995 4 S CB 0.549 63.794 63.200 0.075 0.000 0.912 4 S HN 1.124 nan 8.310 nan 0.000 0.568 5 A N 0.744 123.601 122.820 0.062 0.000 2.486 5 A HA 0.682 5.002 4.320 -0.000 0.000 0.300 5 A C -1.236 176.359 177.584 0.017 0.000 1.048 5 A CA -0.628 51.430 52.037 0.034 0.000 0.696 5 A CB 1.275 20.286 19.000 0.018 0.000 1.278 5 A HN 0.545 nan 8.150 nan 0.000 0.405 6 V N 2.863 122.759 119.914 -0.030 0.000 2.459 6 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 6 V C -0.535 175.458 176.094 -0.168 0.000 1.029 6 V CA -0.797 61.425 62.300 -0.130 0.000 0.874 6 V CB 1.668 33.431 31.823 -0.100 0.000 0.985 6 V HN 0.853 nan 8.190 nan 0.000 0.438 7 N N 4.290 122.850 118.700 -0.233 0.000 2.295 7 N HA 0.557 5.297 4.740 -0.000 0.000 0.293 7 N C -1.421 173.801 175.510 -0.480 0.000 1.040 7 N CA -0.511 52.340 53.050 -0.331 0.000 0.840 7 N CB 2.656 41.009 38.487 -0.225 0.000 1.468 7 N HN 0.408 nan 8.380 nan 0.000 0.478 8 I N 2.574 122.787 120.570 -0.595 0.000 2.412 8 I HA 0.425 4.595 4.170 -0.000 0.000 0.296 8 I C -0.765 174.953 176.117 -0.665 0.000 0.987 8 I CA -0.415 60.608 61.300 -0.463 0.000 1.180 8 I CB 0.597 38.440 38.000 -0.262 0.000 1.340 8 I HN 0.384 nan 8.210 nan 0.000 0.455 9 Y N 3.543 123.810 120.300 -0.056 0.000 2.492 9 Y HA 0.410 4.960 4.550 0.000 0.000 0.346 9 Y C 0.111 176.011 175.900 0.000 0.000 0.997 9 Y CA -0.952 57.133 58.100 -0.025 0.000 1.025 9 Y CB 1.690 40.136 38.460 -0.023 0.000 1.263 9 Y HN 0.420 nan 8.280 nan 0.000 0.454 10 N N 3.210 122.012 118.700 0.171 0.000 2.424 10 N HA 0.497 5.237 4.740 -0.000 0.000 0.271 10 N C -1.280 174.322 175.510 0.152 0.000 0.985 10 N CA -0.329 52.795 53.050 0.123 0.000 0.921 10 N CB 1.728 40.261 38.487 0.076 0.000 1.149 10 N HN 0.583 nan 8.380 nan 0.000 0.492 11 I N 1.442 122.112 120.570 0.166 0.000 2.382 11 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 11 I C 0.309 176.582 176.117 0.260 0.000 1.007 11 I CA -0.460 60.961 61.300 0.202 0.000 1.142 11 I CB 1.249 39.392 38.000 0.237 0.000 1.289 11 I HN 0.162 nan 8.210 nan 0.000 0.453 12 S N 4.153 119.973 115.700 0.199 0.000 2.580 12 S HA 0.481 4.951 4.470 -0.000 0.000 0.274 12 S C 0.510 175.207 174.600 0.162 0.000 1.329 12 S CA -0.707 57.601 58.200 0.180 0.000 1.036 12 S CB 1.326 64.581 63.200 0.092 0.000 0.919 12 S HN 0.713 nan 8.310 nan 0.000 0.515 13 A N 1.463 124.305 122.820 0.037 0.000 2.546 13 A HA 0.487 4.807 4.320 -0.000 0.000 0.243 13 A C 1.464 178.912 177.584 -0.227 0.000 1.063 13 A CA 0.336 52.119 52.037 -0.424 0.000 0.757 13 A CB -1.006 17.723 19.000 -0.453 0.000 0.991 13 A HN 1.748 nan 8.150 nan 0.000 0.503 14 G N 0.376 109.027 108.800 -0.248 0.000 2.176 14 G HA2 0.215 4.175 3.960 -0.000 0.000 0.232 14 G HA3 0.215 4.175 3.960 -0.000 0.000 0.232 14 G C 0.402 175.281 174.900 -0.036 0.000 0.986 14 G CA 0.504 45.537 45.100 -0.111 0.000 0.643 14 G HN 2.180 nan 8.290 nan 0.000 0.522 15 A N -0.493 122.324 122.820 -0.005 0.000 2.344 15 A HA 0.997 5.317 4.320 -0.000 0.000 0.307 15 A C 0.235 177.853 177.584 0.057 0.000 1.151 15 A CA 0.494 52.551 52.037 0.033 0.000 0.842 15 A CB 1.535 20.563 19.000 0.048 0.000 1.350 15 A HN 1.857 nan 8.150 nan 0.000 0.459 16 S N -0.687 115.037 115.700 0.040 0.000 2.541 16 S HA 0.705 5.175 4.470 -0.000 0.000 0.280 16 S C -0.618 173.987 174.600 0.008 0.000 1.112 16 S CA -0.241 57.974 58.200 0.026 0.000 0.925 16 S CB 0.897 64.096 63.200 -0.000 0.000 1.067 16 S HN 1.976 nan 8.310 nan 0.000 0.479 17 V N -1.133 118.768 119.914 -0.021 0.000 2.628 17 V HA 0.641 4.761 4.120 -0.000 0.000 0.306 17 V C -1.053 174.974 176.094 -0.112 0.000 1.045 17 V CA -0.844 61.425 62.300 -0.052 0.000 0.905 17 V CB 1.662 33.446 31.823 -0.065 0.000 0.997 17 V HN 0.877 nan 8.190 nan 0.000 0.436 18 D N 4.320 124.677 120.400 -0.072 0.000 2.295 18 D HA 0.390 5.030 4.640 -0.000 0.000 0.248 18 D C 0.039 176.279 176.300 -0.100 0.000 1.154 18 D CA 0.076 54.034 54.000 -0.071 0.000 0.857 18 D CB 1.916 42.704 40.800 -0.019 0.000 1.117 18 D HN 0.554 nan 8.370 nan 0.000 0.468 19 L N 1.802 122.934 121.223 -0.152 0.000 2.455 19 L HA 0.097 4.436 4.340 -0.000 0.000 0.272 19 L C 1.696 178.598 176.870 0.053 0.000 1.174 19 L CA -0.422 54.333 54.840 -0.142 0.000 0.869 19 L CB 0.772 42.743 42.059 -0.146 0.000 1.130 19 L HN 0.442 nan 8.230 nan 0.000 0.474 20 A N 3.380 126.325 122.820 0.208 0.000 1.969 20 A HA 0.214 4.534 4.320 -0.000 0.000 0.218 20 A C 1.034 178.672 177.584 0.091 0.000 1.169 20 A CA 1.335 53.457 52.037 0.141 0.000 0.635 20 A CB -0.107 18.977 19.000 0.140 0.000 0.810 20 A HN 0.751 nan 8.150 nan 0.000 0.445 21 A N 0.374 123.258 122.820 0.106 0.000 2.353 21 A HA 0.646 4.966 4.320 -0.000 0.000 0.299 21 A C -2.929 174.684 177.584 0.049 0.000 1.089 21 A CA -1.759 50.317 52.037 0.065 0.000 0.736 21 A CB 0.976 20.012 19.000 0.060 0.000 1.195 21 A HN 0.145 nan 8.150 nan 0.000 0.447 22 P HA 0.269 nan 4.420 nan 0.000 0.272 22 P C -0.455 176.866 177.300 0.035 0.000 1.223 22 P CA -0.028 63.088 63.100 0.026 0.000 0.784 22 P CB 1.035 32.751 31.700 0.027 0.000 0.923 23 V N 2.248 122.184 119.914 0.036 0.000 2.383 23 V HA 0.410 4.530 4.120 -0.000 0.000 0.275 23 V C 0.896 177.038 176.094 0.079 0.000 1.036 23 V CA 0.216 62.548 62.300 0.054 0.000 0.889 23 V CB 0.909 32.760 31.823 0.047 0.000 0.985 23 V HN 0.760 nan 8.190 nan 0.000 0.459 24 T N 2.443 117.043 114.554 0.078 0.000 2.742 24 T HA 0.340 4.690 4.350 -0.000 0.000 0.282 24 T C 0.016 174.762 174.700 0.076 0.000 1.025 24 T CA -0.355 61.791 62.100 0.076 0.000 1.020 24 T CB 1.775 70.678 68.868 0.058 0.000 1.317 24 T HN 0.611 nan 8.240 nan 0.000 0.538 25 T N 1.765 116.354 114.554 0.059 0.000 2.800 25 T HA 0.370 4.720 4.350 -0.000 0.000 0.283 25 T C 1.369 176.118 174.700 0.081 0.000 0.999 25 T CA 1.559 63.694 62.100 0.059 0.000 1.176 25 T CB -0.473 68.421 68.868 0.043 0.000 0.973 25 T HN 1.289 nan 8.240 nan 0.000 0.519 26 G N 3.610 112.475 108.800 0.108 0.000 2.234 26 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.235 26 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.235 26 G C -0.021 174.956 174.900 0.129 0.000 0.997 26 G CA -0.149 45.029 45.100 0.130 0.000 0.623 26 G HN 0.669 nan 8.290 nan 0.000 0.514 27 D N 0.308 120.773 120.400 0.108 0.000 2.411 27 D HA 0.669 5.309 4.640 -0.000 0.000 0.251 27 D C 0.722 177.068 176.300 0.077 0.000 1.201 27 D CA 0.216 54.277 54.000 0.101 0.000 0.996 27 D CB 1.346 42.198 40.800 0.086 0.000 1.101 27 D HN 0.367 nan 8.370 nan 0.000 0.504 28 I N -0.303 120.304 120.570 0.061 0.000 2.828 28 I HA 0.359 4.529 4.170 -0.000 0.000 0.302 28 I C -0.793 175.289 176.117 -0.059 0.000 1.101 28 I CA -0.991 60.278 61.300 -0.052 0.000 1.031 28 I CB 2.488 40.429 38.000 -0.098 0.000 1.231 28 I HN -0.085 nan 8.210 nan 0.000 0.427 29 V N 2.755 122.559 119.914 -0.184 0.000 2.623 29 V HA 0.514 4.634 4.120 -0.000 0.000 0.304 29 V C -0.546 175.314 176.094 -0.390 0.000 1.054 29 V CA -0.397 61.732 62.300 -0.285 0.000 0.882 29 V CB 1.988 33.636 31.823 -0.291 0.000 1.002 29 V HN 0.783 nan 8.190 nan 0.000 0.424 30 T N 4.995 119.266 114.554 -0.471 0.000 2.841 30 T HA 0.716 5.066 4.350 -0.000 0.000 0.283 30 T C -0.933 173.332 174.700 -0.726 0.000 1.000 30 T CA -0.219 61.567 62.100 -0.524 0.000 0.977 30 T CB 1.095 69.679 68.868 -0.473 0.000 0.979 30 T HN 0.291 nan 8.240 nan 0.000 0.446 31 F N 2.255 121.939 119.950 -0.444 0.000 2.436 31 F HA 0.657 5.184 4.527 0.000 0.000 0.340 31 F C -0.425 175.033 175.800 -0.570 0.000 1.113 31 F CA -1.091 56.684 58.000 -0.376 0.000 1.022 31 F CB 1.093 39.927 39.000 -0.276 0.000 1.128 31 F HN 0.441 nan 8.300 nan 0.000 0.466 32 F N 1.420 121.330 119.950 -0.066 0.000 2.467 32 F HA 0.476 5.003 4.527 -0.000 0.000 0.336 32 F C 0.146 175.785 175.800 -0.268 0.000 1.123 32 F CA -0.720 57.190 58.000 -0.151 0.000 0.964 32 F CB 2.061 41.002 39.000 -0.098 0.000 1.136 32 F HN 0.283 nan 8.300 nan 0.000 0.447 33 S N 0.925 116.492 115.700 -0.221 0.000 2.478 33 S HA 0.335 4.805 4.470 -0.000 0.000 0.312 33 S C 0.506 175.024 174.600 -0.137 0.000 1.094 33 S CA -0.529 57.463 58.200 -0.346 0.000 1.081 33 S CB 0.941 63.613 63.200 -0.881 0.000 1.007 33 S HN 0.668 nan 8.310 nan 0.000 0.475 34 S N 3.123 118.780 115.700 -0.071 0.000 2.650 34 S HA 0.557 5.027 4.470 -0.000 0.000 0.219 34 S C 0.467 175.054 174.600 -0.022 0.000 0.960 34 S CA 0.010 58.191 58.200 -0.032 0.000 0.925 34 S CB -0.217 62.971 63.200 -0.021 0.000 0.775 34 S HN 1.044 nan 8.310 nan 0.000 0.525 35 A N 0.314 123.119 122.820 -0.025 0.000 2.606 35 A HA 0.781 5.101 4.320 -0.000 0.000 0.293 35 A C -1.842 175.740 177.584 -0.004 0.000 1.082 35 A CA -0.761 51.272 52.037 -0.007 0.000 0.685 35 A CB 1.343 20.349 19.000 0.010 0.000 1.284 35 A HN 0.453 nan 8.150 nan 0.000 0.408 36 L N 1.003 122.206 121.223 -0.033 0.000 2.482 36 L HA 0.526 4.866 4.340 -0.000 0.000 0.269 36 L C -1.277 175.531 176.870 -0.104 0.000 0.967 36 L CA -0.158 54.623 54.840 -0.099 0.000 0.851 36 L CB 1.490 43.461 42.059 -0.147 0.000 1.242 36 L HN 0.722 nan 8.230 nan 0.000 0.404 37 N N 6.127 124.747 118.700 -0.134 0.000 2.851 37 N HA 0.303 5.043 4.740 -0.000 0.000 0.248 37 N C 0.418 175.851 175.510 -0.128 0.000 1.221 37 N CA -0.343 52.645 53.050 -0.103 0.000 0.847 37 N CB 0.960 39.401 38.487 -0.076 0.000 1.150 37 N HN 0.566 nan 8.380 nan 0.000 0.507 38 L N 0.551 121.708 121.223 -0.111 0.000 2.610 38 L HA 0.025 4.365 4.340 -0.000 0.000 0.232 38 L C 0.626 177.472 176.870 -0.040 0.000 1.149 38 L CA 0.589 55.381 54.840 -0.080 0.000 0.872 38 L CB -0.375 41.660 42.059 -0.039 0.000 0.992 38 L HN 0.436 nan 8.230 nan 0.000 0.447 39 S N -2.245 113.430 115.700 -0.041 0.000 2.539 39 S HA 0.484 4.954 4.470 -0.000 0.000 0.185 39 S C 0.375 174.958 174.600 -0.030 0.000 1.181 39 S CA -0.082 58.102 58.200 -0.026 0.000 1.216 39 S CB 1.043 64.234 63.200 -0.014 0.000 1.476 39 S HN 0.108 nan 8.310 nan 0.000 0.395 40 A N 0.873 123.669 122.820 -0.040 0.000 2.140 40 A HA 0.834 5.154 4.320 -0.000 0.000 0.209 40 A C 1.292 178.858 177.584 -0.030 0.000 1.181 40 A CA 0.476 52.491 52.037 -0.037 0.000 0.824 40 A CB -0.015 18.955 19.000 -0.049 0.000 0.879 40 A HN 1.781 nan 8.150 nan 0.000 0.480 41 G N -2.029 106.754 108.800 -0.029 0.000 2.320 41 G HA2 0.536 4.496 3.960 -0.000 0.000 0.274 41 G HA3 0.536 4.496 3.960 -0.000 0.000 0.274 41 G C -0.727 174.158 174.900 -0.024 0.000 1.324 41 G CA -0.174 44.911 45.100 -0.024 0.000 0.957 41 G HN 1.250 nan 8.290 nan 0.000 0.481 42 A N -0.747 122.060 122.820 -0.021 0.000 2.312 42 A HA 0.903 5.223 4.320 -0.000 0.000 0.326 42 A C 0.633 178.202 177.584 -0.024 0.000 1.172 42 A CA 0.530 52.554 52.037 -0.021 0.000 0.821 42 A CB 1.152 20.142 19.000 -0.016 0.000 1.166 42 A HN 2.204 nan 8.150 nan 0.000 0.493 43 G N -0.115 108.670 108.800 -0.025 0.000 2.451 43 G HA2 0.478 4.438 3.960 -0.000 0.000 0.303 43 G HA3 0.478 4.438 3.960 -0.000 0.000 0.303 43 G C -0.061 174.825 174.900 -0.022 0.000 1.166 43 G CA -0.274 44.810 45.100 -0.027 0.000 0.884 43 G HN 0.679 nan 8.290 nan 0.000 0.514 44 S N 1.758 117.447 115.700 -0.019 0.000 2.835 44 S HA 0.257 4.727 4.470 -0.000 0.000 0.194 44 S C -1.091 173.502 174.600 -0.010 0.000 1.364 44 S CA -0.741 57.451 58.200 -0.014 0.000 1.167 44 S CB 0.978 64.171 63.200 -0.012 0.000 1.223 44 S HN 0.667 nan 8.310 nan 0.000 0.512 45 P HA 0.121 nan 4.420 nan 0.000 0.244 45 P C -0.459 176.822 177.300 -0.033 0.000 1.191 45 P CA 0.034 63.118 63.100 -0.027 0.000 0.829 45 P CB 0.136 31.814 31.700 -0.036 0.000 1.008 46 N N 1.318 120.001 118.700 -0.029 0.000 2.442 46 N HA 0.057 4.797 4.740 -0.000 0.000 0.265 46 N C 0.615 176.109 175.510 -0.026 0.000 1.138 46 N CA -0.293 52.738 53.050 -0.033 0.000 0.956 46 N CB 0.340 38.816 38.487 -0.020 0.000 1.067 46 N HN -0.016 nan 8.380 nan 0.000 0.474 47 N N 0.277 118.960 118.700 -0.028 0.000 2.106 47 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 47 N C 0.452 175.929 175.510 -0.053 0.000 1.029 47 N CA 1.018 54.041 53.050 -0.045 0.000 0.848 47 N CB 0.214 38.665 38.487 -0.060 0.000 1.007 47 N HN 0.624 nan 8.380 nan 0.000 0.423 48 T N -2.457 112.076 114.554 -0.034 0.000 2.956 48 T HA 0.773 5.123 4.350 -0.000 0.000 0.312 48 T C -1.824 172.917 174.700 0.068 0.000 1.151 48 T CA -0.932 61.168 62.100 -0.000 0.000 1.024 48 T CB 1.800 70.619 68.868 -0.082 0.000 1.140 48 T HN 0.087 nan 8.240 nan 0.000 0.473 49 A N 3.549 126.424 122.820 0.092 0.000 2.393 49 A HA 0.829 5.149 4.320 -0.000 0.000 0.306 49 A C -1.149 176.485 177.584 0.084 0.000 1.050 49 A CA -0.884 51.168 52.037 0.024 0.000 0.724 49 A CB 1.308 20.329 19.000 0.036 0.000 1.248 49 A HN 0.934 nan 8.150 nan 0.000 0.424 50 L N 2.016 123.210 121.223 -0.048 0.000 2.341 50 L HA 0.505 4.845 4.340 -0.000 0.000 0.278 50 L C -0.578 176.254 176.870 -0.064 0.000 1.005 50 L CA -0.543 54.212 54.840 -0.141 0.000 0.818 50 L CB 2.065 43.845 42.059 -0.464 0.000 1.259 50 L HN 0.853 nan 8.230 nan 0.000 0.418 51 N N 3.117 121.838 118.700 0.035 0.000 2.249 51 N HA 0.640 5.380 4.740 -0.000 0.000 0.296 51 N C -1.576 173.966 175.510 0.053 0.000 1.051 51 N CA -0.705 52.412 53.050 0.111 0.000 0.815 51 N CB 2.415 41.043 38.487 0.235 0.000 1.487 51 N HN 0.249 nan 8.380 nan 0.000 0.475 52 L N 2.404 123.641 121.223 0.023 0.000 2.280 52 L HA 0.509 4.849 4.340 -0.000 0.000 0.287 52 L C -0.983 175.863 176.870 -0.039 0.000 1.023 52 L CA -0.247 54.586 54.840 -0.012 0.000 0.819 52 L CB 0.858 42.868 42.059 -0.081 0.000 1.212 52 L HN 0.402 nan 8.230 nan 0.000 0.420 53 L N 1.963 123.138 121.223 -0.081 0.000 2.334 53 L HA 0.680 5.020 4.340 -0.000 0.000 0.273 53 L C 0.498 177.333 176.870 -0.057 0.000 1.013 53 L CA -0.542 54.218 54.840 -0.134 0.000 0.816 53 L CB 2.049 43.959 42.059 -0.249 0.000 1.278 53 L HN 0.666 nan 8.230 nan 0.000 0.431 54 S N -0.368 115.312 115.700 -0.034 0.000 2.645 54 S HA 0.152 4.622 4.470 -0.000 0.000 0.266 54 S C 0.763 175.352 174.600 -0.019 0.000 1.258 54 S CA -0.510 57.691 58.200 0.002 0.000 0.990 54 S CB 1.194 64.413 63.200 0.031 0.000 0.967 54 S HN 0.785 nan 8.310 nan 0.000 0.556 55 E N 0.169 120.367 120.200 -0.004 0.000 2.401 55 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 55 E C 1.212 177.806 176.600 -0.010 0.000 1.023 55 E CA 0.851 57.246 56.400 -0.009 0.000 0.859 55 E CB -0.160 29.541 29.700 0.002 0.000 0.780 55 E HN 0.733 nan 8.360 nan 0.000 0.523 56 N N -1.022 117.675 118.700 -0.006 0.000 2.299 56 N HA 0.025 4.765 4.740 -0.000 0.000 0.187 56 N C 0.737 176.238 175.510 -0.014 0.000 1.099 56 N CA 0.940 53.987 53.050 -0.005 0.000 0.867 56 N CB 0.812 39.303 38.487 0.007 0.000 0.974 56 N HN 0.206 nan 8.380 nan 0.000 0.477 57 G N -1.242 107.537 108.800 -0.035 0.000 2.176 57 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.232 57 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.232 57 G C 0.203 175.066 174.900 -0.063 0.000 0.986 57 G CA 0.068 45.130 45.100 -0.062 0.000 0.643 57 G HN 0.594 nan 8.290 nan 0.000 0.522 58 A N -0.294 122.517 122.820 -0.015 0.000 2.407 58 A HA 0.621 4.941 4.320 -0.000 0.000 0.248 58 A C -0.070 177.538 177.584 0.040 0.000 1.082 58 A CA -0.048 52.023 52.037 0.056 0.000 0.785 58 A CB 0.242 19.286 19.000 0.072 0.000 1.020 58 A HN 0.690 nan 8.150 nan 0.000 0.489 59 Y N 2.923 123.238 120.300 0.025 0.000 2.691 59 Y HA 0.189 4.739 4.550 -0.000 0.000 0.338 59 Y C 1.188 177.187 175.900 0.165 0.000 1.148 59 Y CA -0.201 57.960 58.100 0.102 0.000 1.430 59 Y CB 0.168 38.713 38.460 0.141 0.000 1.303 59 Y HN 0.633 nan 8.280 nan 0.000 0.499 60 L N 1.663 123.020 121.223 0.223 0.000 1.990 60 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 60 L C 0.214 177.244 176.870 0.268 0.000 1.072 60 L CA 1.292 56.297 54.840 0.274 0.000 0.755 60 L CB -0.154 42.062 42.059 0.261 0.000 0.889 60 L HN 0.403 nan 8.230 nan 0.000 0.432 61 L N -1.396 119.887 121.223 0.101 0.000 2.464 61 L HA 0.400 4.740 4.340 -0.000 0.000 0.266 61 L C -0.977 175.952 176.870 0.098 0.000 0.965 61 L CA -0.429 54.381 54.840 -0.049 0.000 0.833 61 L CB 1.596 43.380 42.059 -0.458 0.000 1.296 61 L HN 0.004 nan 8.230 nan 0.000 0.405 62 H N 4.904 123.969 119.070 -0.008 0.000 2.539 62 H HA 0.715 5.271 4.556 -0.000 0.000 0.332 62 H C -1.446 173.735 175.328 -0.245 0.000 1.031 62 H CA -0.499 55.545 56.048 -0.007 0.000 1.206 62 H CB 1.120 30.900 29.762 0.030 0.000 1.446 62 H HN 0.597 nan 8.280 nan 0.000 0.496 63 I N 4.819 125.000 120.570 -0.648 0.000 2.382 63 I HA 0.555 4.725 4.170 -0.000 0.000 0.286 63 I C -0.578 175.026 176.117 -0.855 0.000 1.002 63 I CA -0.776 60.033 61.300 -0.819 0.000 1.135 63 I CB 1.524 39.237 38.000 -0.477 0.000 1.288 63 I HN 0.706 nan 8.210 nan 0.000 0.448 64 A N 6.571 128.788 122.820 -1.004 0.000 2.343 64 A HA 0.825 5.145 4.320 -0.000 0.000 0.316 64 A C -1.211 175.975 177.584 -0.663 0.000 1.104 64 A CA -0.340 51.303 52.037 -0.657 0.000 0.768 64 A CB 0.705 19.385 19.000 -0.534 0.000 1.213 64 A HN 0.504 nan 8.150 nan 0.000 0.456 65 F N 2.042 121.814 119.950 -0.297 0.000 2.388 65 F HA 0.484 5.011 4.527 -0.000 0.000 0.358 65 F C 0.864 176.563 175.800 -0.168 0.000 1.122 65 F CA -0.253 57.616 58.000 -0.219 0.000 1.056 65 F CB 1.660 40.521 39.000 -0.232 0.000 1.155 65 F HN 0.472 nan 8.300 nan 0.000 0.461 66 R N 4.576 125.062 120.500 -0.023 0.000 2.312 66 R HA 0.285 4.625 4.340 -0.000 0.000 0.310 66 R C 0.256 176.555 176.300 -0.002 0.000 1.064 66 R CA -0.661 55.423 56.100 -0.026 0.000 0.983 66 R CB 1.348 31.611 30.300 -0.062 0.000 1.139 66 R HN 0.601 nan 8.270 nan 0.000 0.536 67 L N 2.954 124.180 121.223 0.006 0.000 1.970 67 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 67 L C 2.871 179.742 176.870 0.001 0.000 1.071 67 L CA 1.954 56.799 54.840 0.008 0.000 0.751 67 L CB -0.557 41.497 42.059 -0.009 0.000 0.889 67 L HN 0.599 nan 8.230 nan 0.000 0.432 68 Q N 0.174 119.969 119.800 -0.008 0.000 2.173 68 Q HA -0.272 4.068 4.340 -0.000 0.000 0.208 68 Q C 1.458 177.452 176.000 -0.009 0.000 0.989 68 Q CA 2.219 58.017 55.803 -0.009 0.000 0.872 68 Q CB -0.706 28.024 28.738 -0.013 0.000 0.909 68 Q HN 0.644 nan 8.270 nan 0.000 0.420 69 E N 0.514 120.706 120.200 -0.014 0.000 2.474 69 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 69 E C -0.349 176.245 176.600 -0.010 0.000 1.039 69 E CA -0.098 56.292 56.400 -0.016 0.000 0.881 69 E CB -0.116 29.567 29.700 -0.029 0.000 0.970 69 E HN 0.471 nan 8.360 nan 0.000 0.486 70 N N 0.671 119.372 118.700 0.000 0.000 2.698 70 N HA -0.196 4.544 4.740 -0.000 0.000 0.258 70 N C -1.567 173.947 175.510 0.008 0.000 0.978 70 N CA 0.328 53.387 53.050 0.015 0.000 0.777 70 N CB -0.517 37.982 38.487 0.019 0.000 0.907 70 N HN -0.067 nan 8.380 nan 0.000 0.543 71 V N 0.489 120.394 119.914 -0.015 0.000 3.216 71 V HA 0.550 4.670 4.120 -0.000 0.000 0.302 71 V C -0.117 175.900 176.094 -0.128 0.000 1.286 71 V CA -0.898 61.376 62.300 -0.044 0.000 1.048 71 V CB 2.173 33.968 31.823 -0.048 0.000 1.081 71 V HN 0.098 nan 8.190 nan 0.000 0.442 72 I N 1.566 122.025 120.570 -0.184 0.000 2.418 72 I HA 0.571 4.741 4.170 -0.000 0.000 0.287 72 I C -0.937 174.925 176.117 -0.424 0.000 1.008 72 I CA -0.821 60.202 61.300 -0.463 0.000 1.104 72 I CB 1.968 39.674 38.000 -0.490 0.000 1.264 72 I HN 0.230 nan 8.210 nan 0.000 0.438 73 V N 6.324 125.865 119.914 -0.623 0.000 2.547 73 V HA 0.477 4.597 4.120 -0.000 0.000 0.299 73 V C -0.735 174.920 176.094 -0.732 0.000 1.040 73 V CA -0.544 61.491 62.300 -0.442 0.000 0.913 73 V CB 1.692 33.328 31.823 -0.310 0.000 0.992 73 V HN 0.371 nan 8.190 nan 0.000 0.449 74 F N 3.528 123.374 119.950 -0.174 0.000 2.507 74 F HA 0.654 5.180 4.527 -0.000 0.000 0.328 74 F C 0.230 176.013 175.800 -0.029 0.000 1.136 74 F CA -0.407 57.481 58.000 -0.186 0.000 0.930 74 F CB 1.630 40.532 39.000 -0.164 0.000 1.166 74 F HN 0.464 nan 8.300 nan 0.000 0.436 75 N N 0.347 119.103 118.700 0.092 0.000 3.204 75 N HA 0.677 5.417 4.740 -0.000 0.000 0.285 75 N C -1.514 174.216 175.510 0.366 0.000 1.536 75 N CA -0.563 52.622 53.050 0.224 0.000 0.832 75 N CB 2.364 40.830 38.487 -0.036 0.000 1.645 75 N HN 0.463 nan 8.380 nan 0.000 0.586 76 S N -0.837 115.184 115.700 0.534 0.000 2.625 76 S HA 0.832 5.302 4.470 -0.000 0.000 0.271 76 S C -1.532 173.352 174.600 0.473 0.000 1.161 76 S CA -0.829 57.702 58.200 0.550 0.000 0.820 76 S CB 2.546 66.021 63.200 0.459 0.000 1.137 76 S HN 0.761 nan 8.310 nan 0.000 0.470 77 R N 0.242 120.885 120.500 0.238 0.000 2.833 77 R HA 0.506 4.846 4.340 -0.000 0.000 0.259 77 R C -1.940 174.364 176.300 0.007 0.000 1.047 77 R CA -0.909 55.181 56.100 -0.017 0.000 0.916 77 R CB 0.618 30.611 30.300 -0.513 0.000 1.259 77 R HN 0.428 nan 8.270 nan 0.000 0.482 78 Q N 1.621 121.411 119.800 -0.016 0.000 2.317 78 Q HA 0.458 4.798 4.340 -0.000 0.000 0.229 78 Q C -2.309 173.670 176.000 -0.036 0.000 0.984 78 Q CA -1.805 54.001 55.803 0.005 0.000 0.911 78 Q CB 0.990 29.730 28.738 0.005 0.000 1.217 78 Q HN 0.469 nan 8.270 nan 0.000 0.501 79 P HA 0.054 nan 4.420 nan 0.000 0.271 79 P C -1.133 176.134 177.300 -0.055 0.000 1.216 79 P CA 0.123 63.210 63.100 -0.021 0.000 0.776 79 P CB 0.408 32.107 31.700 -0.001 0.000 0.881 80 N N -0.408 118.244 118.700 -0.080 0.000 2.696 80 N HA -0.137 4.603 4.740 -0.000 0.000 0.256 80 N C -0.509 174.946 175.510 -0.090 0.000 1.031 80 N CA 1.416 54.416 53.050 -0.082 0.000 0.730 80 N CB -1.383 37.075 38.487 -0.048 0.000 0.894 80 N HN 0.605 nan 8.380 nan 0.000 0.544 81 A N -0.262 122.473 122.820 -0.141 0.000 2.612 81 A HA 0.800 5.120 4.320 -0.000 0.000 0.293 81 A C -2.530 174.934 177.584 -0.200 0.000 1.075 81 A CA -0.995 50.967 52.037 -0.127 0.000 0.680 81 A CB 1.779 20.723 19.000 -0.093 0.000 1.279 81 A HN 0.055 nan 8.150 nan 0.000 0.411 82 P HA 0.247 nan 4.420 nan 0.000 0.274 82 P C -0.805 176.417 177.300 -0.130 0.000 1.256 82 P CA -0.290 62.733 63.100 -0.128 0.000 0.795 82 P CB 0.450 32.135 31.700 -0.026 0.000 1.038 83 W N 0.284 121.544 121.300 -0.067 0.000 2.253 83 W HA 0.150 4.810 4.660 -0.000 0.000 0.322 83 W C 1.024 177.532 176.519 -0.017 0.000 1.342 83 W CA -0.616 56.686 57.345 -0.071 0.000 1.218 83 W CB 0.254 29.653 29.460 -0.102 0.000 1.205 83 W HN 0.194 nan 8.180 nan 0.000 0.551 84 L N 2.528 123.959 121.223 0.347 0.000 2.895 84 L HA 0.248 4.588 4.340 -0.000 0.000 0.168 84 L C 0.305 177.289 176.870 0.191 0.000 1.252 84 L CA -0.965 54.008 54.840 0.222 0.000 1.305 84 L CB -0.831 41.352 42.059 0.208 0.000 2.208 84 L HN -0.013 nan 8.230 nan 0.000 0.503 85 V N 0.749 120.756 119.914 0.155 0.000 2.446 85 V HA 0.034 4.154 4.120 -0.000 0.000 0.276 85 V C 0.094 176.280 176.094 0.153 0.000 1.030 85 V CA -0.261 62.110 62.300 0.119 0.000 1.033 85 V CB 0.039 31.909 31.823 0.079 0.000 0.993 85 V HN 0.667 nan 8.190 nan 0.000 0.477 86 E N 5.162 125.433 120.200 0.117 0.000 2.175 86 E HA 0.505 4.855 4.350 -0.000 0.000 0.278 86 E C -0.992 175.687 176.600 0.133 0.000 0.969 86 E CA -1.008 55.469 56.400 0.129 0.000 0.796 86 E CB 1.459 31.174 29.700 0.025 0.000 1.104 86 E HN 0.524 nan 8.360 nan 0.000 0.395 87 Q N 3.023 122.957 119.800 0.223 0.000 2.256 87 Q HA 0.353 4.693 4.340 -0.000 0.000 0.257 87 Q C -0.293 175.851 176.000 0.239 0.000 0.936 87 Q CA -0.494 55.426 55.803 0.196 0.000 0.903 87 Q CB 1.934 30.803 28.738 0.218 0.000 1.263 87 Q HN 0.648 nan 8.270 nan 0.000 0.440 88 R N -0.171 120.419 120.500 0.149 0.000 2.807 88 R HA 0.807 5.147 4.340 -0.000 0.000 0.276 88 R C -0.859 175.513 176.300 0.120 0.000 0.979 88 R CA -1.015 55.170 56.100 0.141 0.000 0.928 88 R CB 1.072 31.399 30.300 0.045 0.000 1.191 88 R HN 0.226 nan 8.270 nan 0.000 0.471 89 V N 1.453 121.446 119.914 0.131 0.000 2.531 89 V HA 0.261 4.381 4.120 -0.000 0.000 0.301 89 V C -0.192 175.928 176.094 0.044 0.000 1.034 89 V CA -0.691 61.663 62.300 0.089 0.000 0.865 89 V CB 2.064 33.970 31.823 0.139 0.000 0.995 89 V HN 0.896 nan 8.190 nan 0.000 0.424 90 S N 3.579 119.297 115.700 0.029 0.000 2.632 90 S HA 0.463 4.933 4.470 -0.000 0.000 0.267 90 S C -0.011 174.607 174.600 0.029 0.000 1.276 90 S CA -0.573 57.640 58.200 0.021 0.000 0.998 90 S CB 0.311 63.521 63.200 0.017 0.000 0.953 90 S HN 0.940 nan 8.310 nan 0.000 0.547 91 N N -0.452 118.269 118.700 0.035 0.000 2.483 91 N HA -0.126 4.614 4.740 -0.000 0.000 0.280 91 N C 0.241 175.796 175.510 0.076 0.000 1.315 91 N CA -0.101 52.979 53.050 0.049 0.000 0.637 91 N CB -1.042 37.469 38.487 0.040 0.000 0.893 91 N HN 0.273 nan 8.380 nan 0.000 0.535 92 V N 1.293 121.274 119.914 0.111 0.000 2.229 92 V HA -0.243 3.877 4.120 -0.000 0.000 0.243 92 V C 2.468 178.725 176.094 0.271 0.000 1.042 92 V CA 2.443 64.867 62.300 0.207 0.000 1.000 92 V CB -0.751 31.217 31.823 0.241 0.000 0.637 92 V HN 0.846 nan 8.190 nan 0.000 0.446 93 A N 0.573 123.531 122.820 0.229 0.000 1.927 93 A HA -0.329 3.991 4.320 -0.000 0.000 0.220 93 A C 1.951 179.648 177.584 0.188 0.000 1.185 93 A CA 2.579 54.757 52.037 0.235 0.000 0.639 93 A CB -1.060 18.022 19.000 0.137 0.000 0.820 93 A HN 0.637 nan 8.150 nan 0.000 0.451 94 N N -0.167 118.602 118.700 0.115 0.000 2.334 94 N HA -0.153 4.587 4.740 -0.000 0.000 0.187 94 N C 1.702 177.238 175.510 0.043 0.000 1.016 94 N CA 1.524 54.617 53.050 0.071 0.000 0.879 94 N CB -0.156 38.360 38.487 0.048 0.000 0.965 94 N HN 0.541 nan 8.380 nan 0.000 0.438 95 Q N -1.004 118.803 119.800 0.012 0.000 2.269 95 Q HA 0.109 4.449 4.340 -0.000 0.000 0.201 95 Q C 0.686 176.548 176.000 -0.230 0.000 0.946 95 Q CA 0.674 56.394 55.803 -0.138 0.000 0.877 95 Q CB -0.121 28.468 28.738 -0.248 0.000 0.963 95 Q HN 0.439 nan 8.270 nan 0.000 0.472 96 F N 0.549 120.559 119.950 0.099 0.000 2.664 96 F HA 0.249 4.776 4.527 -0.000 0.000 0.301 96 F C 0.644 176.484 175.800 0.067 0.000 1.126 96 F CA -0.517 57.536 58.000 0.089 0.000 1.373 96 F CB -0.061 38.991 39.000 0.087 0.000 1.042 96 F HN -0.114 nan 8.300 nan 0.000 0.535 97 I N 0.849 121.515 120.570 0.161 0.000 2.587 97 I HA 0.185 4.355 4.170 -0.000 0.000 0.284 97 I C 1.269 177.448 176.117 0.104 0.000 1.134 97 I CA 0.632 62.002 61.300 0.117 0.000 1.410 97 I CB -0.210 37.835 38.000 0.076 0.000 1.392 97 I HN 0.439 nan 8.210 nan 0.000 0.545 98 G N 3.412 112.273 108.800 0.101 0.000 2.131 98 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.201 98 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.201 98 G C 0.530 175.493 174.900 0.105 0.000 1.000 98 G CA 0.268 45.420 45.100 0.087 0.000 0.680 98 G HN 0.577 nan 8.290 nan 0.000 0.514 99 S N -0.626 115.153 115.700 0.131 0.000 2.289 99 S HA 0.490 4.960 4.470 -0.000 0.000 0.193 99 S C 1.784 176.436 174.600 0.086 0.000 1.002 99 S CA 1.655 59.938 58.200 0.138 0.000 0.951 99 S CB -0.205 63.105 63.200 0.183 0.000 0.920 99 S HN 2.263 nan 8.310 nan 0.000 0.502 100 G N 0.093 108.933 108.800 0.067 0.000 2.638 100 G HA2 0.245 4.205 3.960 -0.000 0.000 0.269 100 G HA3 0.245 4.205 3.960 -0.000 0.000 0.269 100 G C 0.788 175.705 174.900 0.029 0.000 1.141 100 G CA 0.277 45.403 45.100 0.043 0.000 1.081 100 G HN 1.487 nan 8.290 nan 0.000 0.527 101 G N -0.597 108.213 108.800 0.017 0.000 2.159 101 G HA2 0.046 4.006 3.960 -0.000 0.000 0.256 101 G HA3 0.046 4.006 3.960 -0.000 0.000 0.256 101 G C 0.292 175.192 174.900 0.000 0.000 0.977 101 G CA 1.464 46.566 45.100 0.004 0.000 0.652 101 G HN 2.274 nan 8.290 nan 0.000 0.531 102 K N -1.937 118.469 120.400 0.011 0.000 2.642 102 K HA 0.821 5.141 4.320 -0.000 0.000 0.290 102 K C -0.779 175.842 176.600 0.035 0.000 1.006 102 K CA -0.522 55.767 56.287 0.004 0.000 0.869 102 K CB 1.085 33.597 32.500 0.019 0.000 1.499 102 K HN 1.556 nan 8.250 nan 0.000 0.403 103 A N 1.545 124.363 122.820 -0.003 0.000 2.609 103 A HA 0.820 5.139 4.320 -0.000 0.000 0.291 103 A C -1.418 176.149 177.584 -0.028 0.000 1.096 103 A CA -1.047 51.035 52.037 0.074 0.000 0.684 103 A CB 1.728 20.860 19.000 0.220 0.000 1.282 103 A HN 0.911 nan 8.150 nan 0.000 0.412 104 M N 0.019 119.631 119.600 0.020 0.000 2.433 104 M HA 0.803 5.283 4.480 -0.000 0.000 0.290 104 M C -1.929 174.342 176.300 -0.049 0.000 1.173 104 M CA -0.732 54.480 55.300 -0.146 0.000 0.905 104 M CB 2.067 34.519 32.600 -0.247 0.000 1.692 104 M HN 0.314 nan 8.290 nan 0.000 0.462 105 V N 1.887 121.765 119.914 -0.060 0.000 2.487 105 V HA 0.653 4.773 4.120 -0.000 0.000 0.298 105 V C -0.386 175.732 176.094 0.040 0.000 1.028 105 V CA -0.278 62.078 62.300 0.093 0.000 0.860 105 V CB 2.023 33.986 31.823 0.235 0.000 0.991 105 V HN 1.024 nan 8.190 nan 0.000 0.427 106 T N 3.969 118.537 114.554 0.023 0.000 2.856 106 T HA 0.670 5.020 4.350 -0.000 0.000 0.283 106 T C -0.633 174.048 174.700 -0.030 0.000 1.008 106 T CA -0.473 61.568 62.100 -0.098 0.000 0.997 106 T CB 1.931 70.688 68.868 -0.186 0.000 0.992 106 T HN 0.342 nan 8.240 nan 0.000 0.454 107 V N 3.680 123.514 119.914 -0.133 0.000 2.443 107 V HA 0.482 4.602 4.120 -0.000 0.000 0.293 107 V C -1.114 174.904 176.094 -0.127 0.000 1.021 107 V CA -0.852 61.441 62.300 -0.012 0.000 0.848 107 V CB 0.893 32.735 31.823 0.033 0.000 0.998 107 V HN 0.787 nan 8.190 nan 0.000 0.424 108 F N 2.481 122.419 119.950 -0.020 0.000 2.408 108 F HA 0.426 4.953 4.527 -0.000 0.000 0.344 108 F C 0.557 176.252 175.800 -0.174 0.000 1.112 108 F CA -0.593 57.305 58.000 -0.169 0.000 1.096 108 F CB 1.231 39.977 39.000 -0.423 0.000 1.129 108 F HN 0.403 nan 8.300 nan 0.000 0.486 109 D N 2.654 123.105 120.400 0.085 0.000 2.479 109 D HA 0.064 4.704 4.640 -0.000 0.000 0.218 109 D C 0.363 176.670 176.300 0.010 0.000 1.131 109 D CA -0.141 53.910 54.000 0.085 0.000 0.916 109 D CB -0.055 40.840 40.800 0.158 0.000 1.022 109 D HN 0.416 nan 8.370 nan 0.000 0.515 110 H N 2.940 122.053 119.070 0.072 0.000 2.749 110 H HA 0.201 4.757 4.556 -0.000 0.000 0.306 110 H C 1.816 177.124 175.328 -0.032 0.000 1.091 110 H CA 0.467 56.532 56.048 0.027 0.000 1.180 110 H CB -0.129 29.645 29.762 0.021 0.000 1.349 110 H HN 0.712 nan 8.280 nan 0.000 0.570 111 G N 1.862 110.681 108.800 0.032 0.000 4.861 111 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.226 111 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.226 111 G C 1.216 176.077 174.900 -0.065 0.000 1.350 111 G CA 0.740 45.832 45.100 -0.013 0.000 1.018 111 G HN 0.570 nan 8.290 nan 0.000 0.712 112 D N 1.187 121.566 120.400 -0.035 0.000 2.349 112 D HA 0.250 4.890 4.640 -0.000 0.000 0.214 112 D C 0.875 177.138 176.300 -0.062 0.000 1.063 112 D CA 0.722 54.693 54.000 -0.048 0.000 0.847 112 D CB 0.503 41.288 40.800 -0.026 0.000 0.933 112 D HN 0.572 nan 8.370 nan 0.000 0.513 113 K N -0.835 119.529 120.400 -0.060 0.000 2.548 113 K HA 0.373 4.693 4.320 -0.000 0.000 0.282 113 K C -1.826 174.754 176.600 -0.034 0.000 1.006 113 K CA -0.767 55.515 56.287 -0.009 0.000 0.892 113 K CB 2.037 34.587 32.500 0.083 0.000 1.499 113 K HN -0.188 nan 8.250 nan 0.000 0.433 114 Y N 1.384 121.832 120.300 0.246 0.000 2.326 114 Y HA 0.242 4.792 4.550 -0.000 0.000 0.331 114 Y C -0.259 175.749 175.900 0.181 0.000 0.962 114 Y CA -0.575 57.642 58.100 0.194 0.000 1.167 114 Y CB 1.979 40.572 38.460 0.221 0.000 1.148 114 Y HN 0.369 nan 8.280 nan 0.000 0.463 115 Q N 3.228 123.204 119.800 0.293 0.000 2.303 115 Q HA 0.593 4.933 4.340 -0.000 0.000 0.257 115 Q C -1.511 174.665 176.000 0.293 0.000 0.941 115 Q CA -0.556 55.408 55.803 0.269 0.000 0.931 115 Q CB 1.016 29.907 28.738 0.256 0.000 1.215 115 Q HN 0.549 nan 8.270 nan 0.000 0.437 116 V N 4.855 124.886 119.914 0.195 0.000 2.398 116 V HA 0.430 4.550 4.120 -0.000 0.000 0.286 116 V C -0.415 175.785 176.094 0.177 0.000 1.026 116 V CA -0.612 61.804 62.300 0.193 0.000 0.868 116 V CB 1.669 33.603 31.823 0.184 0.000 0.982 116 V HN 0.569 nan 8.190 nan 0.000 0.443 117 V N 6.237 126.272 119.914 0.202 0.000 2.588 117 V HA 0.524 4.644 4.120 -0.000 0.000 0.304 117 V C -0.314 175.848 176.094 0.114 0.000 1.042 117 V CA -0.489 61.908 62.300 0.163 0.000 0.877 117 V CB 2.128 34.094 31.823 0.240 0.000 0.996 117 V HN 0.679 nan 8.190 nan 0.000 0.425 118 I N 4.801 125.406 120.570 0.059 0.000 2.354 118 I HA 0.409 4.579 4.170 -0.000 0.000 0.286 118 I C 0.721 176.847 176.117 0.015 0.000 1.007 118 I CA 0.029 61.333 61.300 0.007 0.000 1.167 118 I CB 0.536 38.434 38.000 -0.171 0.000 1.320 118 I HN 0.923 nan 8.210 nan 0.000 0.458 119 N N 4.180 122.912 118.700 0.055 0.000 2.213 119 N HA -0.291 4.449 4.740 -0.000 0.000 0.179 119 N C 0.487 176.038 175.510 0.069 0.000 0.626 119 N CA 1.746 54.839 53.050 0.071 0.000 1.436 119 N CB -0.439 38.099 38.487 0.084 0.000 1.439 119 N HN 0.685 nan 8.380 nan 0.000 0.407 120 E N 1.006 121.243 120.200 0.062 0.000 2.526 120 E HA 0.150 4.500 4.350 -0.000 0.000 0.208 120 E C -0.315 176.316 176.600 0.051 0.000 0.997 120 E CA -0.020 56.418 56.400 0.063 0.000 0.961 120 E CB 0.658 30.392 29.700 0.055 0.000 1.030 120 E HN 0.189 nan 8.360 nan 0.000 0.483 121 K N 2.027 122.449 120.400 0.037 0.000 2.253 121 K HA 0.177 4.497 4.320 -0.000 0.000 0.277 121 K C -0.692 175.926 176.600 0.029 0.000 1.053 121 K CA -0.097 56.203 56.287 0.022 0.000 0.892 121 K CB 1.031 33.532 32.500 0.001 0.000 1.102 121 K HN -0.202 nan 8.250 nan 0.000 0.469 122 T N 3.358 117.930 114.554 0.030 0.000 2.799 122 T HA 0.022 4.372 4.350 -0.000 0.000 0.296 122 T C 1.329 176.035 174.700 0.010 0.000 0.947 122 T CA -0.379 61.742 62.100 0.035 0.000 1.141 122 T CB 0.746 69.625 68.868 0.019 0.000 0.891 122 T HN 0.545 nan 8.240 nan 0.000 0.533 123 V N 2.812 122.731 119.914 0.008 0.000 3.307 123 V HA 0.551 4.671 4.120 -0.000 0.000 0.253 123 V C 0.592 176.632 176.094 -0.090 0.000 1.149 123 V CA 0.343 62.632 62.300 -0.019 0.000 1.112 123 V CB -0.282 31.556 31.823 0.026 0.000 0.777 123 V HN 0.787 nan 8.190 nan 0.000 0.464 124 I N -0.304 120.192 120.570 -0.124 0.000 2.763 124 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 124 I C -1.948 174.112 176.117 -0.094 0.000 1.610 124 I CA -0.463 60.725 61.300 -0.187 0.000 1.002 124 I CB 2.149 39.862 38.000 -0.478 0.000 1.416 124 I HN -0.007 nan 8.210 nan 0.000 0.479 125 Q N 5.585 125.358 119.800 -0.045 0.000 2.431 125 Q HA 0.253 4.593 4.340 -0.000 0.000 0.249 125 Q C -1.456 174.577 176.000 0.055 0.000 1.025 125 Q CA -0.368 55.458 55.803 0.039 0.000 0.835 125 Q CB 1.437 30.187 28.738 0.019 0.000 1.207 125 Q HN 0.519 nan 8.270 nan 0.000 0.490 126 Y N 1.769 122.061 120.300 -0.012 0.000 2.316 126 Y HA 0.144 4.694 4.550 -0.000 0.000 0.331 126 Y C -0.053 175.897 175.900 0.083 0.000 1.083 126 Y CA 0.056 58.170 58.100 0.023 0.000 1.206 126 Y CB 1.018 39.528 38.460 0.083 0.000 1.195 126 Y HN 0.281 nan 8.280 nan 0.000 0.497 127 T N 7.200 121.475 114.554 -0.464 0.000 2.780 127 T HA 0.215 4.565 4.350 -0.000 0.000 0.294 127 T C -0.439 174.026 174.700 -0.391 0.000 0.949 127 T CA -0.786 61.126 62.100 -0.314 0.000 1.074 127 T CB 0.226 68.942 68.868 -0.253 0.000 0.910 127 T HN 0.485 nan 8.240 nan 0.000 0.501 128 K N 3.332 123.692 120.400 -0.067 0.000 2.436 128 K HA 0.026 4.346 4.320 -0.000 0.000 0.282 128 K C 1.212 177.848 176.600 0.060 0.000 1.044 128 K CA 0.112 56.461 56.287 0.103 0.000 1.028 128 K CB 0.620 33.135 32.500 0.025 0.000 0.919 128 K HN 0.665 nan 8.250 nan 0.000 0.474 129 Q N 1.677 121.577 119.800 0.165 0.000 2.302 129 Q HA 0.117 4.457 4.340 -0.000 0.000 0.202 129 Q C 0.261 176.344 176.000 0.138 0.000 0.936 129 Q CA 0.688 56.565 55.803 0.124 0.000 0.886 129 Q CB 0.393 29.240 28.738 0.180 0.000 0.986 129 Q HN 0.548 nan 8.270 nan 0.000 0.487 130 I N -0.129 120.556 120.570 0.192 0.000 2.647 130 I HA 0.257 4.427 4.170 -0.000 0.000 0.295 130 I C -0.472 175.737 176.117 0.153 0.000 1.078 130 I CA -0.600 60.795 61.300 0.158 0.000 1.048 130 I CB 2.450 40.558 38.000 0.181 0.000 1.239 130 I HN -0.139 nan 8.210 nan 0.000 0.421 131 S N 2.016 117.778 115.700 0.102 0.000 2.767 131 S HA 0.971 5.441 4.470 -0.000 0.000 0.300 131 S C -0.042 174.609 174.600 0.086 0.000 1.123 131 S CA -0.331 57.915 58.200 0.078 0.000 0.992 131 S CB 2.005 65.230 63.200 0.041 0.000 1.138 131 S HN 1.118 nan 8.310 nan 0.000 0.550 132 G N 0.686 109.529 108.800 0.072 0.000 2.392 132 G HA2 0.198 4.158 3.960 -0.000 0.000 0.677 132 G HA3 0.198 4.158 3.960 -0.000 0.000 0.677 132 G C -0.507 174.448 174.900 0.091 0.000 1.334 132 G CA -0.515 44.629 45.100 0.072 0.000 0.961 132 G HN 0.997 nan 8.290 nan 0.000 0.616 133 T N -1.317 113.281 114.554 0.073 0.000 2.910 133 T HA 0.630 4.980 4.350 -0.000 0.000 0.293 133 T C 0.463 175.210 174.700 0.078 0.000 1.015 133 T CA 0.274 62.420 62.100 0.077 0.000 1.094 133 T CB 1.540 70.440 68.868 0.053 0.000 0.968 133 T HN 0.860 nan 8.240 nan 0.000 0.521 134 T N 2.405 117.009 114.554 0.083 0.000 2.780 134 T HA 0.385 4.735 4.350 -0.000 0.000 0.294 134 T C 1.295 176.001 174.700 0.011 0.000 0.949 134 T CA -0.458 61.674 62.100 0.052 0.000 1.074 134 T CB 0.985 69.888 68.868 0.059 0.000 0.910 134 T HN 0.854 nan 8.240 nan 0.000 0.501 135 S N 1.175 116.869 115.700 -0.011 0.000 2.559 135 S HA 0.304 4.774 4.470 -0.000 0.000 0.226 135 S C 0.648 175.211 174.600 -0.061 0.000 1.030 135 S CA -0.328 57.855 58.200 -0.027 0.000 0.956 135 S CB 0.249 63.440 63.200 -0.015 0.000 0.900 135 S HN 0.717 nan 8.310 nan 0.000 0.510 136 S N 0.418 116.074 115.700 -0.073 0.000 2.565 136 S HA 0.775 5.245 4.470 -0.000 0.000 0.269 136 S C -1.440 173.110 174.600 -0.084 0.000 1.153 136 S CA -0.981 57.160 58.200 -0.097 0.000 0.835 136 S CB 1.243 64.395 63.200 -0.080 0.000 1.122 136 S HN 0.283 nan 8.310 nan 0.000 0.462 137 L N 1.862 123.039 121.223 -0.076 0.000 2.388 137 L HA 0.830 5.170 4.340 -0.000 0.000 0.264 137 L C -0.440 176.453 176.870 0.038 0.000 0.998 137 L CA -0.704 54.140 54.840 0.005 0.000 0.817 137 L CB 2.543 44.640 42.059 0.062 0.000 1.338 137 L HN 1.024 nan 8.230 nan 0.000 0.414 138 S N 0.561 116.306 115.700 0.074 0.000 2.570 138 S HA 0.655 5.125 4.470 -0.000 0.000 0.286 138 S C -1.475 173.231 174.600 0.176 0.000 1.099 138 S CA -0.679 57.584 58.200 0.105 0.000 0.913 138 S CB 2.218 65.460 63.200 0.069 0.000 1.085 138 S HN 0.503 nan 8.310 nan 0.000 0.480 139 Y N 2.115 122.433 120.300 0.030 0.000 2.363 139 Y HA 0.521 5.071 4.550 -0.000 0.000 0.325 139 Y C -1.210 174.709 175.900 0.031 0.000 0.984 139 Y CA -1.440 56.667 58.100 0.011 0.000 1.248 139 Y CB 0.549 39.026 38.460 0.027 0.000 1.116 139 Y HN 0.921 nan 8.280 nan 0.000 0.470 140 N N 3.253 121.931 118.700 -0.038 0.000 2.384 140 N HA 0.761 5.501 4.740 -0.000 0.000 0.301 140 N C -1.141 174.241 175.510 -0.212 0.000 1.133 140 N CA -0.726 52.235 53.050 -0.147 0.000 0.853 140 N CB 1.772 40.271 38.487 0.020 0.000 1.241 140 N HN 0.457 nan 8.380 nan 0.000 0.502 141 S N -0.371 115.194 115.700 -0.224 0.000 2.651 141 S HA 0.413 4.883 4.470 -0.000 0.000 0.279 141 S C -0.925 173.618 174.600 -0.096 0.000 1.148 141 S CA -0.718 57.382 58.200 -0.166 0.000 0.837 141 S CB 2.020 65.077 63.200 -0.237 0.000 1.138 141 S HN 0.360 nan 8.310 nan 0.000 0.478 142 T N 2.219 116.732 114.554 -0.068 0.000 2.767 142 T HA 0.289 4.639 4.350 -0.000 0.000 0.288 142 T C -0.134 174.535 174.700 -0.051 0.000 0.963 142 T CA -0.273 61.799 62.100 -0.048 0.000 1.019 142 T CB 0.737 69.584 68.868 -0.036 0.000 0.923 142 T HN 0.567 nan 8.240 nan 0.000 0.468 143 E N 2.224 122.397 120.200 -0.045 0.000 2.868 143 E HA 0.153 4.503 4.350 -0.000 0.000 0.246 143 E C 1.396 177.976 176.600 -0.033 0.000 0.962 143 E CA 1.479 57.855 56.400 -0.040 0.000 0.955 143 E CB -0.648 29.033 29.700 -0.030 0.000 0.903 143 E HN 0.909 nan 8.360 nan 0.000 0.524 144 G N 3.250 112.031 108.800 -0.032 0.000 2.184 144 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 144 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 144 G C 0.716 175.600 174.900 -0.027 0.000 0.975 144 G CA 0.955 46.041 45.100 -0.024 0.000 0.642 144 G HN 0.985 nan 8.290 nan 0.000 0.536 145 T N -2.399 112.134 114.554 -0.035 0.000 3.252 145 T HA 0.623 4.973 4.350 -0.000 0.000 0.286 145 T C 0.540 175.205 174.700 -0.058 0.000 1.013 145 T CA 0.923 62.998 62.100 -0.041 0.000 0.914 145 T CB 0.835 69.680 68.868 -0.038 0.000 1.131 145 T HN 0.891 nan 8.240 nan 0.000 0.529 146 S N 1.550 117.219 115.700 -0.052 0.000 2.565 146 S HA 0.366 4.836 4.470 -0.000 0.000 0.276 146 S C 1.376 175.912 174.600 -0.107 0.000 1.326 146 S CA -0.827 57.334 58.200 -0.065 0.000 1.045 146 S CB -0.004 63.204 63.200 0.013 0.000 0.918 146 S HN 0.575 nan 8.310 nan 0.000 0.505 147 I N 1.136 121.548 120.570 -0.262 0.000 3.684 147 I HA 0.362 4.532 4.170 -0.000 0.000 0.304 147 I C -0.721 175.253 176.117 -0.237 0.000 1.278 147 I CA -0.025 61.065 61.300 -0.351 0.000 1.272 147 I CB -0.099 37.549 38.000 -0.587 0.000 1.029 147 I HN 0.247 nan 8.210 nan 0.000 0.458 148 F N 1.320 121.181 119.950 -0.149 0.000 2.594 148 F HA 0.520 5.047 4.527 0.000 0.000 0.335 148 F C 0.932 176.718 175.800 -0.023 0.000 1.058 148 F CA -2.117 55.797 58.000 -0.144 0.000 0.981 148 F CB 1.264 40.127 39.000 -0.228 0.000 1.289 148 F HN -0.070 nan 8.300 nan 0.000 0.490 149 S N -1.130 114.674 115.700 0.173 0.000 2.576 149 S HA 0.085 4.555 4.470 -0.000 0.000 0.272 149 S C 1.194 175.920 174.600 0.210 0.000 1.352 149 S CA 0.115 58.387 58.200 0.121 0.000 1.021 149 S CB 0.474 63.703 63.200 0.048 0.000 0.887 149 S HN 0.788 nan 8.310 nan 0.000 0.542 150 T N -1.623 113.030 114.554 0.165 0.000 2.881 150 T HA -0.009 4.341 4.350 -0.000 0.000 0.270 150 T C 0.532 175.390 174.700 0.263 0.000 1.068 150 T CA 0.659 62.874 62.100 0.192 0.000 1.131 150 T CB -0.483 68.442 68.868 0.095 0.000 0.871 150 T HN 0.437 nan 8.240 nan 0.000 0.479 151 V N 1.457 121.482 119.914 0.184 0.000 2.495 151 V HA 0.604 4.724 4.120 -0.000 0.000 0.298 151 V C -0.511 175.636 176.094 0.089 0.000 1.031 151 V CA -0.973 61.424 62.300 0.161 0.000 0.871 151 V CB 1.977 33.857 31.823 0.096 0.000 0.988 151 V HN 0.194 nan 8.190 nan 0.000 0.432 152 V N 4.399 124.345 119.914 0.052 0.000 2.540 152 V HA 0.425 4.545 4.120 -0.000 0.000 0.302 152 V C -0.064 176.062 176.094 0.053 0.000 1.035 152 V CA -0.685 61.574 62.300 -0.067 0.000 0.873 152 V CB 2.025 33.627 31.823 -0.368 0.000 0.992 152 V HN 0.921 nan 8.190 nan 0.000 0.428 153 E N 2.936 123.186 120.200 0.083 0.000 2.301 153 E HA 0.707 5.057 4.350 -0.000 0.000 0.275 153 E C -0.380 176.324 176.600 0.172 0.000 1.030 153 E CA -0.429 56.050 56.400 0.130 0.000 0.852 153 E CB 1.923 31.684 29.700 0.103 0.000 1.060 153 E HN 0.772 nan 8.360 nan 0.000 0.401 154 A N 2.466 125.358 122.820 0.119 0.000 2.374 154 A HA 0.531 4.851 4.320 -0.000 0.000 0.305 154 A C -0.990 176.599 177.584 0.008 0.000 1.053 154 A CA -0.627 51.382 52.037 -0.048 0.000 0.726 154 A CB 1.307 20.204 19.000 -0.173 0.000 1.229 154 A HN 0.354 nan 8.150 nan 0.000 0.431 155 V N 2.392 122.246 119.914 -0.100 0.000 2.448 155 V HA 0.686 4.806 4.120 -0.000 0.000 0.295 155 V C 0.233 176.122 176.094 -0.341 0.000 1.025 155 V CA -0.172 62.017 62.300 -0.186 0.000 0.859 155 V CB 1.895 33.640 31.823 -0.130 0.000 0.988 155 V HN 1.083 nan 8.190 nan 0.000 0.431 156 T N 1.475 115.836 114.554 -0.321 0.000 2.829 156 T HA 0.712 5.062 4.350 -0.000 0.000 0.280 156 T C -1.137 173.329 174.700 -0.388 0.000 0.999 156 T CA -0.570 61.371 62.100 -0.264 0.000 0.983 156 T CB 1.214 70.053 68.868 -0.049 0.000 0.968 156 T HN 0.343 nan 8.240 nan 0.000 0.446 157 Y N 2.085 122.366 120.300 -0.031 0.000 2.388 157 Y HA 0.520 5.070 4.550 -0.000 0.000 0.328 157 Y C 1.047 176.947 175.900 0.000 0.000 0.963 157 Y CA -0.740 57.352 58.100 -0.014 0.000 1.240 157 Y CB 1.363 39.810 38.460 -0.022 0.000 1.118 157 Y HN 1.013 nan 8.280 nan 0.000 0.484 158 T N -1.742 112.883 114.554 0.117 0.000 2.926 158 T HA 0.666 5.016 4.350 -0.000 0.000 0.289 158 T C 0.748 175.497 174.700 0.081 0.000 1.054 158 T CA -0.595 61.558 62.100 0.088 0.000 1.015 158 T CB 1.706 70.610 68.868 0.059 0.000 1.167 158 T HN 1.075 nan 8.240 nan 0.000 0.526 159 G N 0.386 109.227 108.800 0.068 0.000 2.225 159 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.264 159 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.264 159 G C 0.143 175.080 174.900 0.061 0.000 1.060 159 G CA 0.504 45.639 45.100 0.057 0.000 0.833 159 G HN 0.775 nan 8.290 nan 0.000 0.498 160 L N -0.161 121.104 121.223 0.071 0.000 2.511 160 L HA 0.640 4.980 4.340 -0.000 0.000 0.184 160 L C 2.270 179.175 176.870 0.057 0.000 1.382 160 L CA 0.023 54.904 54.840 0.068 0.000 3.034 160 L CB -1.115 40.994 42.059 0.083 0.000 2.913 160 L HN 0.392 nan 8.230 nan 0.000 1.071 161 A N 0.000 122.857 122.820 0.062 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 161 A CA 0.000 52.068 52.037 0.052 0.000 0.836 161 A CB 0.000 19.036 19.000 0.060 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486