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 3k1y_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHXRTLAVIS AGLSTPSSTR QIADSISEAV TAAVSARGEA LSVSTIELSE DATA SEQUENCE LIPDLXTAXT TRVHTTKLEE ITSALSASDG LVVATPVFKA SYTGLFKXFF DATA SEQUENCE DILDTDALTG XPTIIAATAG SARHSLVLDY ALRPLLSYXR AVVVPTGVFA DATA SEQUENCE ATEDFGGPEG AEFNKRIARA AGELASLIVE ES 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.480 174.600 -0.200 0.000 1.055 -1 S CA 0.000 58.037 58.200 -0.272 0.000 1.107 -1 S CB 0.000 62.957 63.200 -0.404 0.000 0.593 3 T N -1.354 113.207 114.554 0.011 0.000 2.918 3 T HA 0.772 5.120 4.350 -0.004 0.000 0.286 3 T C -0.466 174.239 174.700 0.008 0.000 1.026 3 T CA -0.885 61.222 62.100 0.013 0.000 1.031 3 T CB 1.733 70.612 68.868 0.018 0.000 1.046 3 T HN 0.342 nan 8.240 nan 0.000 0.479 4 L N 1.632 122.859 121.223 0.007 0.000 2.436 4 L HA 0.823 5.161 4.340 -0.004 0.000 0.268 4 L C -0.763 176.111 176.870 0.005 0.000 0.974 4 L CA -0.785 54.060 54.840 0.007 0.000 0.826 4 L CB 1.576 43.638 42.059 0.005 0.000 1.291 4 L HN 1.107 nan 8.230 nan 0.000 0.406 5 A N 4.466 127.291 122.820 0.009 0.000 2.324 5 A HA 0.851 5.168 4.320 -0.004 0.000 0.330 5 A C -1.305 176.279 177.584 0.000 0.000 1.165 5 A CA -0.524 51.513 52.037 0.000 0.000 0.813 5 A CB 1.479 20.482 19.000 0.006 0.000 1.197 5 A HN 0.577 nan 8.150 nan 0.000 0.484 6 V N 4.289 124.191 119.914 -0.020 0.000 2.482 6 V HA 0.308 4.426 4.120 -0.004 0.000 0.295 6 V C -0.801 175.260 176.094 -0.055 0.000 1.026 6 V CA -0.467 61.825 62.300 -0.014 0.000 0.856 6 V CB 1.383 33.200 31.823 -0.008 0.000 1.001 6 V HN 0.729 nan 8.190 nan 0.000 0.424 7 I N 3.466 124.008 120.570 -0.046 0.000 2.331 7 I HA 0.505 4.672 4.170 -0.004 0.000 0.292 7 I C 0.334 176.446 176.117 -0.008 0.000 0.998 7 I CA 0.141 61.364 61.300 -0.130 0.000 1.267 7 I CB 1.531 39.400 38.000 -0.218 0.000 1.386 7 I HN 0.599 nan 8.210 nan 0.000 0.476 8 S N 4.341 120.015 115.700 -0.044 0.000 2.647 8 S HA 0.667 5.135 4.470 -0.004 0.000 0.300 8 S C 0.283 174.889 174.600 0.009 0.000 1.129 8 S CA -0.414 57.793 58.200 0.012 0.000 1.029 8 S CB 1.314 64.510 63.200 -0.006 0.000 1.007 8 S HN 0.709 nan 8.310 nan 0.000 0.484 9 A N 3.728 126.585 122.820 0.063 0.000 2.507 9 A HA 0.558 4.875 4.320 -0.004 0.000 0.270 9 A C 0.974 178.552 177.584 -0.009 0.000 1.318 9 A CA -0.035 52.032 52.037 0.050 0.000 0.924 9 A CB -0.557 18.545 19.000 0.169 0.000 1.061 9 A HN 0.880 nan 8.150 nan 0.000 0.516 10 G N -1.151 107.649 108.800 -0.000 0.000 2.527 10 G HA2 0.425 4.382 3.960 -0.004 0.000 0.248 10 G HA3 0.425 4.382 3.960 -0.004 0.000 0.248 10 G C 0.196 175.131 174.900 0.058 0.000 1.231 10 G CA -0.235 44.879 45.100 0.022 0.000 0.838 10 G HN 0.142 nan 8.290 nan 0.000 0.570 11 L N 0.760 122.051 121.223 0.113 0.000 2.858 11 L HA 0.288 4.625 4.340 -0.004 0.000 0.251 11 L C 1.239 178.165 176.870 0.093 0.000 1.149 11 L CA 0.191 55.102 54.840 0.118 0.000 0.955 11 L CB 0.267 42.439 42.059 0.187 0.000 1.289 11 L HN 0.342 nan 8.230 nan 0.000 0.542 12 S N -0.435 115.316 115.700 0.086 0.000 2.608 12 S HA 0.646 5.113 4.470 -0.004 0.000 0.291 12 S C 0.287 174.914 174.600 0.045 0.000 1.146 12 S CA -0.472 57.765 58.200 0.062 0.000 1.043 12 S CB 1.568 64.805 63.200 0.062 0.000 1.037 12 S HN 0.320 nan 8.310 nan 0.000 0.520 13 T N 0.923 115.498 114.554 0.035 0.000 2.833 13 T HA 0.589 4.936 4.350 -0.004 0.000 0.297 13 T C -2.120 172.595 174.700 0.025 0.000 1.015 13 T CA -1.476 60.641 62.100 0.028 0.000 0.963 13 T CB 0.498 69.379 68.868 0.023 0.000 0.955 13 T HN 0.458 nan 8.240 nan 0.000 0.449 14 P HA 0.370 nan 4.420 nan 0.000 0.272 14 P C -0.608 176.712 177.300 0.034 0.000 1.240 14 P CA -0.487 62.629 63.100 0.027 0.000 0.791 14 P CB 1.030 32.747 31.700 0.028 0.000 0.978 15 S N -0.143 115.577 115.700 0.034 0.000 2.429 15 S HA 0.241 4.709 4.470 -0.004 0.000 0.302 15 S C 1.139 175.764 174.600 0.042 0.000 1.115 15 S CA -0.550 57.674 58.200 0.039 0.000 1.095 15 S CB 0.410 63.630 63.200 0.034 0.000 0.987 15 S HN 0.383 nan 8.310 nan 0.000 0.474 16 S N 3.549 119.277 115.700 0.046 0.000 2.423 16 S HA -0.073 4.394 4.470 -0.004 0.000 0.231 16 S C 1.761 176.386 174.600 0.043 0.000 1.014 16 S CA 1.585 59.817 58.200 0.054 0.000 0.965 16 S CB -0.261 62.962 63.200 0.039 0.000 0.785 16 S HN 0.863 nan 8.310 nan 0.000 0.495 17 T N 1.551 116.119 114.554 0.024 0.000 2.857 17 T HA -0.032 4.316 4.350 -0.004 0.000 0.266 17 T C 1.897 176.608 174.700 0.018 0.000 1.048 17 T CA 1.084 63.188 62.100 0.007 0.000 1.139 17 T CB -0.164 68.697 68.868 -0.012 0.000 0.874 17 T HN 0.184 nan 8.240 nan 0.000 0.455 18 R N 1.576 122.088 120.500 0.021 0.000 2.148 18 R HA 0.051 4.389 4.340 -0.004 0.000 0.223 18 R C 2.190 178.503 176.300 0.021 0.000 1.088 18 R CA 1.340 57.450 56.100 0.016 0.000 0.985 18 R CB -0.511 29.797 30.300 0.012 0.000 0.880 18 R HN 0.482 nan 8.270 nan 0.000 0.451 19 Q N -0.350 119.471 119.800 0.034 0.000 2.079 19 Q HA -0.071 4.267 4.340 -0.004 0.000 0.200 19 Q C 2.137 178.160 176.000 0.039 0.000 0.974 19 Q CA 1.631 57.456 55.803 0.037 0.000 0.840 19 Q CB -0.198 28.576 28.738 0.061 0.000 0.898 19 Q HN 0.407 nan 8.270 nan 0.000 0.430 20 I N 0.312 120.920 120.570 0.063 0.000 2.439 20 I HA -0.169 3.999 4.170 -0.004 0.000 0.251 20 I C 2.053 178.192 176.117 0.036 0.000 1.139 20 I CA 0.672 62.016 61.300 0.074 0.000 1.438 20 I CB -0.048 38.028 38.000 0.126 0.000 1.085 20 I HN 0.132 nan 8.210 nan 0.000 0.427 21 A N 0.575 123.412 122.820 0.029 0.000 1.902 21 A HA -0.238 4.080 4.320 -0.004 0.000 0.217 21 A C 1.908 179.495 177.584 0.006 0.000 1.181 21 A CA 2.102 54.150 52.037 0.020 0.000 0.623 21 A CB -0.680 18.331 19.000 0.018 0.000 0.818 21 A HN 0.453 nan 8.150 nan 0.000 0.443 22 D N -0.246 120.155 120.400 0.002 0.000 2.117 22 D HA -0.064 4.574 4.640 -0.004 0.000 0.198 22 D C 2.265 178.554 176.300 -0.019 0.000 0.982 22 D CA 1.465 55.460 54.000 -0.008 0.000 0.828 22 D CB -0.376 40.420 40.800 -0.007 0.000 0.967 22 D HN 0.355 nan 8.370 nan 0.000 0.464 23 S N 0.316 116.001 115.700 -0.024 0.000 2.368 23 S HA -0.081 4.387 4.470 -0.004 0.000 0.225 23 S C 2.172 176.740 174.600 -0.054 0.000 1.030 23 S CA 0.508 58.678 58.200 -0.049 0.000 0.999 23 S CB -0.092 63.067 63.200 -0.068 0.000 0.844 23 S HN 0.267 nan 8.310 nan 0.000 0.459 24 I N 1.798 122.345 120.570 -0.038 0.000 2.142 24 I HA -0.178 3.990 4.170 -0.004 0.000 0.240 24 I C 2.588 178.689 176.117 -0.026 0.000 1.078 24 I CA 1.473 62.751 61.300 -0.036 0.000 1.343 24 I CB -0.652 37.340 38.000 -0.012 0.000 1.046 24 I HN 0.355 nan 8.210 nan 0.000 0.405 25 S N 0.073 115.763 115.700 -0.016 0.000 2.423 25 S HA -0.163 4.305 4.470 -0.004 0.000 0.231 25 S C 1.755 176.344 174.600 -0.018 0.000 1.014 25 S CA 0.934 59.127 58.200 -0.013 0.000 0.965 25 S CB -0.345 62.850 63.200 -0.008 0.000 0.785 25 S HN 0.431 nan 8.310 nan 0.000 0.495 26 E N 1.760 121.945 120.200 -0.025 0.000 2.072 26 E HA 0.082 4.430 4.350 -0.004 0.000 0.191 26 E C 2.337 178.918 176.600 -0.031 0.000 0.985 26 E CA 1.027 57.411 56.400 -0.027 0.000 0.801 26 E CB -0.423 29.258 29.700 -0.032 0.000 0.750 26 E HN 0.650 nan 8.360 nan 0.000 0.452 27 A N 0.316 123.111 122.820 -0.041 0.000 1.930 27 A HA -0.137 4.181 4.320 -0.004 0.000 0.217 27 A C 2.389 179.953 177.584 -0.033 0.000 1.175 27 A CA 1.166 53.175 52.037 -0.045 0.000 0.627 27 A CB -0.534 18.428 19.000 -0.065 0.000 0.815 27 A HN 0.149 nan 8.150 nan 0.000 0.443 28 V N -0.320 119.578 119.914 -0.027 0.000 2.343 28 V HA -0.222 3.895 4.120 -0.004 0.000 0.247 28 V C 2.700 178.784 176.094 -0.016 0.000 1.051 28 V CA 2.428 64.717 62.300 -0.018 0.000 1.036 28 V CB -1.394 30.422 31.823 -0.011 0.000 0.654 28 V HN 0.580 nan 8.190 nan 0.000 0.451 29 T N 0.543 115.087 114.554 -0.015 0.000 2.720 29 T HA -0.191 4.156 4.350 -0.004 0.000 0.268 29 T C 2.068 176.760 174.700 -0.014 0.000 1.037 29 T CA 1.760 63.853 62.100 -0.013 0.000 1.144 29 T CB -0.426 68.435 68.868 -0.012 0.000 0.864 29 T HN 0.585 nan 8.240 nan 0.000 0.444 30 A N 1.385 124.195 122.820 -0.018 0.000 1.898 30 A HA 0.204 4.521 4.320 -0.004 0.000 0.216 30 A C 2.666 180.239 177.584 -0.017 0.000 1.181 30 A CA 1.762 53.788 52.037 -0.018 0.000 0.620 30 A CB -1.132 17.854 19.000 -0.023 0.000 0.819 30 A HN 0.501 nan 8.150 nan 0.000 0.442 31 A N -0.619 122.190 122.820 -0.019 0.000 1.940 31 A HA -0.030 4.288 4.320 -0.004 0.000 0.219 31 A C 2.185 179.761 177.584 -0.013 0.000 1.176 31 A CA 1.882 53.909 52.037 -0.017 0.000 0.631 31 A CB -0.831 18.158 19.000 -0.018 0.000 0.814 31 A HN 0.408 nan 8.150 nan 0.000 0.446 32 V N -0.645 119.262 119.914 -0.011 0.000 2.548 32 V HA -0.141 3.976 4.120 -0.004 0.000 0.249 32 V C 2.742 178.831 176.094 -0.008 0.000 1.055 32 V CA 2.020 64.314 62.300 -0.009 0.000 1.065 32 V CB -0.341 31.478 31.823 -0.008 0.000 0.681 32 V HN 0.670 nan 8.190 nan 0.000 0.462 33 S N 0.348 116.042 115.700 -0.009 0.000 2.368 33 S HA -0.140 4.328 4.470 -0.004 0.000 0.224 33 S C 2.136 176.731 174.600 -0.008 0.000 1.029 33 S CA 1.492 59.687 58.200 -0.008 0.000 0.988 33 S CB -0.256 62.939 63.200 -0.008 0.000 0.838 33 S HN 0.597 nan 8.310 nan 0.000 0.462 34 A N 1.040 123.855 122.820 -0.010 0.000 2.019 34 A HA 0.054 4.371 4.320 -0.004 0.000 0.219 34 A C 2.082 179.661 177.584 -0.008 0.000 1.164 34 A CA 1.024 53.055 52.037 -0.009 0.000 0.644 34 A CB -0.394 18.599 19.000 -0.011 0.000 0.805 34 A HN 0.585 nan 8.150 nan 0.000 0.449 35 R N -1.383 119.112 120.500 -0.009 0.000 2.356 35 R HA 0.252 4.589 4.340 -0.004 0.000 0.234 35 R C 1.144 177.439 176.300 -0.008 0.000 0.929 35 R CA 0.534 56.629 56.100 -0.008 0.000 1.084 35 R CB -0.043 30.251 30.300 -0.009 0.000 1.105 35 R HN 0.639 nan 8.270 nan 0.000 0.515 36 G N 0.509 109.305 108.800 -0.006 0.000 2.176 36 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.253 36 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.253 36 G C -0.039 174.858 174.900 -0.004 0.000 0.979 36 G CA 0.014 45.111 45.100 -0.005 0.000 0.641 36 G HN 0.408 nan 8.290 nan 0.000 0.530 37 E N -0.615 119.582 120.200 -0.005 0.000 2.370 37 E HA 0.769 5.117 4.350 -0.004 0.000 0.259 37 E C 0.072 176.672 176.600 -0.000 0.000 0.947 37 E CA -0.444 55.954 56.400 -0.003 0.000 0.809 37 E CB 1.860 31.556 29.700 -0.007 0.000 1.300 37 E HN 0.659 nan 8.360 nan 0.000 0.419 38 A N 1.128 123.951 122.820 0.005 0.000 2.340 38 A HA 0.662 4.979 4.320 -0.004 0.000 0.331 38 A C -1.192 176.396 177.584 0.007 0.000 1.140 38 A CA -0.555 51.486 52.037 0.007 0.000 0.801 38 A CB 0.777 19.785 19.000 0.013 0.000 1.234 38 A HN 0.469 nan 8.150 nan 0.000 0.469 39 L N 1.215 122.441 121.223 0.005 0.000 2.365 39 L HA 0.606 4.944 4.340 -0.004 0.000 0.273 39 L C -0.082 176.792 176.870 0.007 0.000 1.000 39 L CA -0.435 54.408 54.840 0.005 0.000 0.819 39 L CB 2.155 44.214 42.059 -0.000 0.000 1.284 39 L HN 0.736 nan 8.230 nan 0.000 0.418 40 S N 3.013 118.718 115.700 0.009 0.000 2.454 40 S HA 0.555 5.023 4.470 -0.004 0.000 0.306 40 S C -1.089 173.514 174.600 0.004 0.000 1.100 40 S CA -0.471 57.734 58.200 0.009 0.000 1.087 40 S CB 1.652 64.861 63.200 0.015 0.000 1.019 40 S HN 0.424 nan 8.310 nan 0.000 0.480 41 V N 4.464 124.378 119.914 0.000 0.000 2.555 41 V HA 0.808 4.925 4.120 -0.004 0.000 0.302 41 V C -0.465 175.624 176.094 -0.007 0.000 1.038 41 V CA -0.364 61.934 62.300 -0.003 0.000 0.887 41 V CB 1.961 33.780 31.823 -0.005 0.000 0.991 41 V HN 0.872 nan 8.190 nan 0.000 0.434 42 S N 4.570 120.264 115.700 -0.010 0.000 2.667 42 S HA 0.539 5.007 4.470 -0.004 0.000 0.304 42 S C -0.282 174.301 174.600 -0.029 0.000 1.135 42 S CA -0.392 57.798 58.200 -0.017 0.000 1.125 42 S CB 0.600 63.791 63.200 -0.015 0.000 0.996 42 S HN 0.932 nan 8.310 nan 0.000 0.474 43 T N 6.469 121.004 114.554 -0.032 0.000 2.733 43 T HA 0.429 4.776 4.350 -0.004 0.000 0.294 43 T C -0.225 174.436 174.700 -0.065 0.000 0.956 43 T CA -0.473 61.601 62.100 -0.043 0.000 0.987 43 T CB 0.247 69.096 68.868 -0.030 0.000 0.920 43 T HN 0.520 nan 8.240 nan 0.000 0.470 44 I N 3.573 124.080 120.570 -0.105 0.000 2.328 44 I HA 0.260 4.428 4.170 -0.004 0.000 0.287 44 I C 0.489 176.507 176.117 -0.165 0.000 1.012 44 I CA -0.817 60.393 61.300 -0.150 0.000 1.195 44 I CB 1.023 38.879 38.000 -0.240 0.000 1.350 44 I HN 0.533 nan 8.210 nan 0.000 0.464 45 E N 6.421 126.554 120.200 -0.113 0.000 2.105 45 E HA 0.198 4.546 4.350 -0.004 0.000 0.285 45 E C 1.129 177.665 176.600 -0.106 0.000 1.055 45 E CA -0.298 56.049 56.400 -0.089 0.000 0.843 45 E CB 1.859 31.532 29.700 -0.046 0.000 1.067 45 E HN 0.527 nan 8.360 nan 0.000 0.398 46 L N 1.884 123.030 121.223 -0.128 0.000 2.127 46 L HA -0.236 4.101 4.340 -0.004 0.000 0.211 46 L C 2.292 179.140 176.870 -0.037 0.000 1.089 46 L CA 1.443 56.213 54.840 -0.117 0.000 0.757 46 L CB -0.491 41.505 42.059 -0.104 0.000 0.899 46 L HN 0.411 nan 8.230 nan 0.000 0.434 47 S N -1.163 114.530 115.700 -0.013 0.000 2.507 47 S HA -0.140 4.328 4.470 -0.004 0.000 0.235 47 S C 1.392 175.997 174.600 0.007 0.000 0.988 47 S CA 0.727 58.936 58.200 0.014 0.000 0.944 47 S CB -0.201 63.016 63.200 0.028 0.000 0.762 47 S HN 0.518 nan 8.310 nan 0.000 0.526 48 E N 0.106 120.300 120.200 -0.011 0.000 2.481 48 E HA 0.326 4.673 4.350 -0.004 0.000 0.198 48 E C 0.648 177.243 176.600 -0.009 0.000 1.027 48 E CA -0.010 56.385 56.400 -0.009 0.000 0.900 48 E CB 0.260 29.950 29.700 -0.017 0.000 0.993 48 E HN 0.505 nan 8.360 nan 0.000 0.482 49 L N 0.467 121.684 121.223 -0.010 0.000 3.069 49 L HA 0.262 4.600 4.340 -0.004 0.000 0.271 49 L C 1.517 178.399 176.870 0.020 0.000 1.201 49 L CA -0.049 54.791 54.840 0.000 0.000 1.015 49 L CB 0.279 42.330 42.059 -0.013 0.000 1.371 49 L HN 0.154 nan 8.230 nan 0.000 0.574 50 I N 1.748 122.332 120.570 0.023 0.000 2.113 50 I HA -0.234 3.933 4.170 -0.004 0.000 0.242 50 I C -0.010 176.129 176.117 0.036 0.000 1.064 50 I CA 1.756 63.077 61.300 0.036 0.000 1.320 50 I CB -1.383 36.640 38.000 0.038 0.000 1.028 50 I HN 0.277 nan 8.210 nan 0.000 0.406 51 P HA -0.136 nan 4.420 nan 0.000 0.217 51 P C 0.696 178.017 177.300 0.034 0.000 1.150 51 P CA 1.722 64.840 63.100 0.030 0.000 0.832 51 P CB -0.180 31.535 31.700 0.025 0.000 0.787 52 D N -0.553 119.867 120.400 0.033 0.000 2.183 52 D HA -0.037 4.601 4.640 -0.004 0.000 0.203 52 D C 1.144 177.472 176.300 0.047 0.000 0.969 52 D CA 0.458 54.482 54.000 0.039 0.000 0.842 52 D CB -0.612 40.208 40.800 0.032 0.000 0.957 52 D HN 0.070 nan 8.370 nan 0.000 0.484 59 T N 1.570 116.131 114.554 0.011 0.000 2.775 59 T HA 0.409 4.757 4.350 -0.004 0.000 0.320 59 T C 0.095 174.787 174.700 -0.014 0.000 1.597 59 T CA -1.045 61.054 62.100 -0.003 0.000 1.022 59 T CB 2.214 71.079 68.868 -0.004 0.000 1.485 59 T HN 0.274 nan 8.240 nan 0.000 0.494 60 R N 0.061 120.535 120.500 -0.044 0.000 2.317 60 R HA 0.439 4.777 4.340 -0.004 0.000 0.208 60 R C -0.050 176.128 176.300 -0.204 0.000 0.914 60 R CA -0.085 55.963 56.100 -0.086 0.000 1.060 60 R CB -0.001 30.252 30.300 -0.077 0.000 1.015 60 R HN 0.280 nan 8.270 nan 0.000 0.498 61 V N 2.220 122.033 119.914 -0.168 0.000 2.732 61 V HA 0.266 4.383 4.120 -0.004 0.000 0.310 61 V C -0.298 175.708 176.094 -0.146 0.000 1.053 61 V CA -0.937 61.212 62.300 -0.252 0.000 0.957 61 V CB 1.617 33.364 31.823 -0.127 0.000 1.018 61 V HN 0.268 nan 8.190 nan 0.000 0.452 62 H N 1.007 120.066 119.070 -0.018 0.000 2.483 62 H HA 0.472 5.026 4.556 -0.003 0.000 0.338 62 H C 0.381 175.704 175.328 -0.008 0.000 1.152 62 H CA -0.574 55.465 56.048 -0.016 0.000 1.264 62 H CB 1.440 31.188 29.762 -0.025 0.000 1.510 62 H HN 0.792 nan 8.280 nan 0.000 0.530 63 T N -1.599 113.034 114.554 0.132 0.000 2.828 63 T HA 0.032 4.380 4.350 -0.004 0.000 0.290 63 T C 1.387 176.124 174.700 0.062 0.000 1.019 63 T CA -0.349 61.792 62.100 0.069 0.000 1.031 63 T CB 0.542 69.438 68.868 0.048 0.000 1.001 63 T HN 0.496 nan 8.240 nan 0.000 0.531 64 T N 0.380 114.958 114.554 0.039 0.000 2.699 64 T HA -0.139 4.209 4.350 -0.004 0.000 0.268 64 T C 1.896 176.612 174.700 0.026 0.000 1.036 64 T CA 1.871 63.989 62.100 0.030 0.000 1.147 64 T CB -0.420 68.459 68.868 0.019 0.000 0.862 64 T HN 0.793 nan 8.240 nan 0.000 0.446 65 K N 0.357 120.770 120.400 0.022 0.000 2.032 65 K HA -0.094 4.223 4.320 -0.004 0.000 0.209 65 K C 2.165 178.772 176.600 0.012 0.000 1.048 65 K CA 1.187 57.483 56.287 0.014 0.000 0.927 65 K CB -0.397 32.109 32.500 0.011 0.000 0.712 65 K HN 0.153 nan 8.250 nan 0.000 0.441 66 L N 1.571 122.803 121.223 0.015 0.000 2.093 66 L HA -0.097 4.241 4.340 -0.004 0.000 0.208 66 L C 2.112 178.962 176.870 -0.033 0.000 1.085 66 L CA 1.911 56.740 54.840 -0.017 0.000 0.755 66 L CB -0.662 41.368 42.059 -0.049 0.000 0.904 66 L HN 0.307 nan 8.230 nan 0.000 0.435 67 E N -0.039 120.176 120.200 0.025 0.000 2.110 67 E HA -0.229 4.118 4.350 -0.004 0.000 0.193 67 E C 2.050 178.658 176.600 0.014 0.000 0.988 67 E CA 1.623 58.048 56.400 0.041 0.000 0.804 67 E CB -0.097 29.645 29.700 0.069 0.000 0.745 67 E HN 0.612 nan 8.360 nan 0.000 0.458 68 E N -0.341 119.866 120.200 0.012 0.000 2.106 68 E HA -0.119 4.229 4.350 -0.004 0.000 0.192 68 E C 2.140 178.742 176.600 0.003 0.000 0.984 68 E CA 1.169 57.573 56.400 0.007 0.000 0.806 68 E CB -0.094 29.610 29.700 0.006 0.000 0.750 68 E HN 0.374 nan 8.360 nan 0.000 0.458 69 I N 1.050 121.622 120.570 0.003 0.000 2.163 69 I HA -0.251 3.916 4.170 -0.004 0.000 0.240 69 I C 2.827 178.957 176.117 0.022 0.000 1.081 69 I CA 1.581 62.890 61.300 0.014 0.000 1.353 69 I CB -0.694 37.326 38.000 0.033 0.000 1.054 69 I HN 0.223 nan 8.210 nan 0.000 0.407 70 T N -1.983 112.563 114.554 -0.013 0.000 2.788 70 T HA -0.130 4.218 4.350 -0.004 0.000 0.268 70 T C 1.992 176.672 174.700 -0.032 0.000 1.044 70 T CA 1.640 63.705 62.100 -0.058 0.000 1.139 70 T CB -0.554 68.213 68.868 -0.168 0.000 0.867 70 T HN 0.183 nan 8.240 nan 0.000 0.454 71 S N 1.880 117.570 115.700 -0.016 0.000 2.368 71 S HA 0.130 4.597 4.470 -0.004 0.000 0.225 71 S C 2.634 177.235 174.600 0.000 0.000 1.030 71 S CA 0.965 59.162 58.200 -0.005 0.000 0.999 71 S CB -0.800 62.402 63.200 0.004 0.000 0.844 71 S HN 0.775 nan 8.310 nan 0.000 0.459 72 A N 1.392 124.215 122.820 0.004 0.000 1.898 72 A HA 0.006 4.323 4.320 -0.004 0.000 0.216 72 A C 2.091 179.681 177.584 0.009 0.000 1.181 72 A CA 1.194 53.235 52.037 0.007 0.000 0.620 72 A CB -0.721 18.283 19.000 0.006 0.000 0.819 72 A HN 0.403 nan 8.150 nan 0.000 0.442 73 L N 0.296 121.526 121.223 0.012 0.000 1.971 73 L HA -0.177 4.160 4.340 -0.004 0.000 0.215 73 L C 2.464 179.341 176.870 0.012 0.000 1.072 73 L CA 2.838 57.689 54.840 0.019 0.000 0.758 73 L CB -0.893 41.189 42.059 0.038 0.000 0.889 73 L HN 0.285 nan 8.230 nan 0.000 0.433 74 S N -0.315 115.385 115.700 -0.000 0.000 2.399 74 S HA -0.108 4.360 4.470 -0.004 0.000 0.231 74 S C 1.912 176.514 174.600 0.003 0.000 1.022 74 S CA 1.047 59.245 58.200 -0.002 0.000 0.983 74 S CB -0.591 62.602 63.200 -0.012 0.000 0.803 74 S HN 0.678 nan 8.310 nan 0.000 0.480 75 A N 1.059 123.882 122.820 0.006 0.000 2.206 75 A HA 0.262 4.580 4.320 -0.004 0.000 0.211 75 A C 1.181 178.771 177.584 0.011 0.000 1.158 75 A CA 0.019 52.061 52.037 0.009 0.000 0.761 75 A CB -0.148 18.860 19.000 0.012 0.000 0.801 75 A HN 0.352 nan 8.150 nan 0.000 0.473 76 S N 0.712 116.418 115.700 0.011 0.000 2.584 76 S HA 0.148 4.616 4.470 -0.004 0.000 0.270 76 S C 0.335 174.940 174.600 0.009 0.000 1.346 76 S CA -0.227 57.980 58.200 0.012 0.000 1.018 76 S CB 0.642 63.851 63.200 0.015 0.000 0.899 76 S HN 0.460 nan 8.310 nan 0.000 0.542 77 D N 0.496 120.899 120.400 0.007 0.000 2.301 77 D HA 0.188 4.826 4.640 -0.004 0.000 0.206 77 D C 0.905 177.210 176.300 0.008 0.000 0.979 77 D CA 0.524 54.526 54.000 0.002 0.000 0.874 77 D CB 0.155 40.952 40.800 -0.006 0.000 0.968 77 D HN 0.584 nan 8.370 nan 0.000 0.510 78 G N 0.137 108.945 108.800 0.013 0.000 2.680 78 G HA2 0.580 4.538 3.960 -0.004 0.000 0.290 78 G HA3 0.580 4.538 3.960 -0.004 0.000 0.290 78 G C -1.895 173.022 174.900 0.028 0.000 1.355 78 G CA -0.475 44.636 45.100 0.019 0.000 0.903 78 G HN 0.069 nan 8.290 nan 0.000 0.474 79 L N -0.203 121.044 121.223 0.040 0.000 2.506 79 L HA 0.821 5.159 4.340 -0.004 0.000 0.257 79 L C -1.500 175.410 176.870 0.066 0.000 0.964 79 L CA -0.648 54.225 54.840 0.055 0.000 0.836 79 L CB 2.347 44.453 42.059 0.078 0.000 1.384 79 L HN 0.507 nan 8.230 nan 0.000 0.410 80 V N 3.976 123.932 119.914 0.070 0.000 2.638 80 V HA 0.761 4.878 4.120 -0.004 0.000 0.306 80 V C -0.851 175.315 176.094 0.120 0.000 1.052 80 V CA -0.411 61.938 62.300 0.082 0.000 0.885 80 V CB 2.121 33.974 31.823 0.050 0.000 0.999 80 V HN 0.724 nan 8.190 nan 0.000 0.424 81 V N 1.697 121.718 119.914 0.180 0.000 2.531 81 V HA 1.043 5.160 4.120 -0.004 0.000 0.301 81 V C -0.201 176.036 176.094 0.239 0.000 1.034 81 V CA -0.684 61.796 62.300 0.299 0.000 0.865 81 V CB 1.487 33.627 31.823 0.528 0.000 0.995 81 V HN 1.172 nan 8.190 nan 0.000 0.424 82 A N 3.035 125.980 122.820 0.209 0.000 2.393 82 A HA 0.929 5.247 4.320 -0.004 0.000 0.306 82 A C -0.304 177.270 177.584 -0.016 0.000 1.050 82 A CA -0.409 51.667 52.037 0.064 0.000 0.724 82 A CB 2.103 21.128 19.000 0.042 0.000 1.248 82 A HN 1.347 nan 8.150 nan 0.000 0.424 83 T N 3.316 117.754 114.554 -0.193 0.000 2.933 83 T HA 0.725 5.073 4.350 -0.004 0.000 0.305 83 T C -3.041 171.513 174.700 -0.242 0.000 1.092 83 T CA -1.590 60.317 62.100 -0.322 0.000 1.008 83 T CB 1.842 70.219 68.868 -0.818 0.000 1.102 83 T HN 0.462 nan 8.240 nan 0.000 0.469 84 P HA 0.380 nan 4.420 nan 0.000 0.275 84 P C -0.962 176.225 177.300 -0.189 0.000 1.266 84 P CA -0.412 62.583 63.100 -0.176 0.000 0.793 84 P CB 0.651 32.257 31.700 -0.155 0.000 1.074 85 V N 1.302 121.251 119.914 0.059 0.000 2.357 85 V HA 0.321 4.439 4.120 -0.004 0.000 0.284 85 V C -0.283 176.079 176.094 0.445 0.000 1.018 85 V CA -0.222 62.173 62.300 0.158 0.000 0.841 85 V CB 0.096 32.072 31.823 0.256 0.000 0.991 85 V HN 0.311 nan 8.190 nan 0.000 0.437 86 F N 4.056 124.028 119.950 0.036 0.000 2.482 86 F HA 0.613 5.137 4.527 -0.006 0.000 0.331 86 F C 0.838 176.633 175.800 -0.009 0.000 1.115 86 F CA -1.990 56.028 58.000 0.030 0.000 0.955 86 F CB 1.849 40.877 39.000 0.048 0.000 1.136 86 F HN 0.397 nan 8.300 nan 0.000 0.452 87 K N 1.968 122.460 120.400 0.154 0.000 3.071 87 K HA -0.217 4.101 4.320 -0.004 0.000 0.262 87 K C 0.561 177.126 176.600 -0.059 0.000 0.977 87 K CA 0.848 57.158 56.287 0.037 0.000 0.721 87 K CB -1.747 30.778 32.500 0.041 0.000 1.293 87 K HN 1.160 nan 8.250 nan 0.000 0.475 88 A N -1.886 120.854 122.820 -0.132 0.000 2.905 88 A HA -0.227 4.090 4.320 -0.004 0.000 0.260 88 A C 0.523 177.950 177.584 -0.261 0.000 1.398 88 A CA 1.695 53.495 52.037 -0.395 0.000 0.840 88 A CB -1.559 17.152 19.000 -0.483 0.000 1.059 88 A HN 1.064 nan 8.150 nan 0.000 0.647 89 S N -2.597 113.016 115.700 -0.144 0.000 2.724 89 S HA 0.634 5.102 4.470 -0.004 0.000 0.278 89 S C -0.256 174.270 174.600 -0.123 0.000 1.190 89 S CA -0.039 58.039 58.200 -0.204 0.000 0.860 89 S CB 0.269 63.251 63.200 -0.365 0.000 1.206 89 S HN 1.676 nan 8.310 nan 0.000 0.507 90 Y N 0.987 121.237 120.300 -0.085 0.000 2.426 90 Y HA 0.567 5.114 4.550 -0.005 0.000 0.344 90 Y C 0.734 176.571 175.900 -0.104 0.000 1.256 90 Y CA -0.560 57.418 58.100 -0.203 0.000 1.451 90 Y CB -1.181 37.107 38.460 -0.286 0.000 1.342 90 Y HN 0.416 nan 8.280 nan 0.000 0.600 91 T N 1.918 116.520 114.554 0.080 0.000 2.926 91 T HA 0.233 4.581 4.350 -0.004 0.000 0.307 91 T C 1.443 176.321 174.700 0.296 0.000 1.059 91 T CA 0.351 62.471 62.100 0.033 0.000 1.122 91 T CB 0.964 69.663 68.868 -0.282 0.000 0.972 91 T HN 0.985 nan 8.240 nan 0.000 0.545 92 G N 1.160 110.117 108.800 0.262 0.000 2.422 92 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.218 92 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.218 92 G C 1.470 176.502 174.900 0.219 0.000 1.146 92 G CA 0.500 45.754 45.100 0.256 0.000 0.769 92 G HN 0.588 nan 8.290 nan 0.000 0.547 93 L N -0.330 121.009 121.223 0.192 0.000 2.083 93 L HA 0.122 4.459 4.340 -0.004 0.000 0.209 93 L C 2.429 179.413 176.870 0.190 0.000 1.083 93 L CA 1.619 56.555 54.840 0.160 0.000 0.752 93 L CB -0.598 41.538 42.059 0.128 0.000 0.899 93 L HN 0.239 nan 8.230 nan 0.000 0.433 94 F N 0.628 120.609 119.950 0.051 0.000 2.102 94 F HA -0.113 4.410 4.527 -0.007 0.000 0.298 94 F C 1.780 177.681 175.800 0.167 0.000 1.105 94 F CA 1.169 59.217 58.000 0.080 0.000 1.239 94 F CB -0.246 38.766 39.000 0.019 0.000 0.991 94 F HN 0.023 nan 8.300 nan 0.000 0.474 98 F N 2.536 122.330 119.950 -0.261 0.000 2.126 98 F HA -0.169 4.354 4.527 -0.006 0.000 0.299 98 F C 2.187 177.843 175.800 -0.240 0.000 1.096 98 F CA 2.193 60.006 58.000 -0.313 0.000 1.255 98 F CB -0.692 38.156 39.000 -0.253 0.000 0.997 98 F HN 0.031 nan 8.300 nan 0.000 0.479 99 D N 0.129 120.536 120.400 0.011 0.000 2.158 99 D HA -0.190 4.447 4.640 -0.004 0.000 0.197 99 D C 2.215 178.478 176.300 -0.062 0.000 0.995 99 D CA 1.239 55.240 54.000 0.003 0.000 0.846 99 D CB -0.472 40.343 40.800 0.025 0.000 0.941 99 D HN 0.215 nan 8.370 nan 0.000 0.456 100 I N 0.656 121.128 120.570 -0.164 0.000 2.676 100 I HA -0.090 4.077 4.170 -0.004 0.000 0.259 100 I C 0.907 176.884 176.117 -0.232 0.000 1.194 100 I CA 0.391 61.581 61.300 -0.184 0.000 1.473 100 I CB -0.068 37.773 38.000 -0.266 0.000 1.096 100 I HN -0.095 nan 8.210 nan 0.000 0.443 101 L N 0.408 121.433 121.223 -0.330 0.000 2.464 101 L HA 0.074 4.412 4.340 -0.004 0.000 0.264 101 L C 0.418 177.224 176.870 -0.108 0.000 1.199 101 L CA -0.502 54.168 54.840 -0.283 0.000 0.818 101 L CB -0.094 41.764 42.059 -0.334 0.000 1.102 101 L HN 0.021 nan 8.230 nan 0.000 0.473 102 D N 0.261 120.616 120.400 -0.075 0.000 2.361 102 D HA 0.002 4.640 4.640 -0.004 0.000 0.239 102 D C 1.210 177.497 176.300 -0.022 0.000 1.200 102 D CA 0.018 54.002 54.000 -0.027 0.000 0.915 102 D CB 0.945 41.733 40.800 -0.021 0.000 1.170 102 D HN 0.567 nan 8.370 nan 0.000 0.444 103 T N 0.356 114.905 114.554 -0.008 0.000 2.699 103 T HA -0.208 4.140 4.350 -0.004 0.000 0.268 103 T C 0.794 175.471 174.700 -0.038 0.000 1.036 103 T CA 1.745 63.839 62.100 -0.010 0.000 1.147 103 T CB -0.219 68.643 68.868 -0.011 0.000 0.862 103 T HN 0.513 nan 8.240 nan 0.000 0.446 104 D N 0.358 120.736 120.400 -0.036 0.000 2.491 104 D HA 0.500 5.137 4.640 -0.004 0.000 0.228 104 D C 1.417 177.699 176.300 -0.030 0.000 1.183 104 D CA 0.135 54.111 54.000 -0.040 0.000 0.827 104 D CB -0.282 40.497 40.800 -0.035 0.000 0.989 104 D HN 0.283 nan 8.370 nan 0.000 0.494 105 A N 0.400 123.201 122.820 -0.032 0.000 1.940 105 A HA -0.023 4.295 4.320 -0.004 0.000 0.219 105 A C 1.599 179.174 177.584 -0.015 0.000 1.176 105 A CA 0.817 52.833 52.037 -0.035 0.000 0.631 105 A CB -0.361 18.596 19.000 -0.072 0.000 0.814 105 A HN 0.402 nan 8.150 nan 0.000 0.446 106 L N 0.501 121.725 121.223 0.002 0.000 3.141 106 L HA 0.162 4.499 4.340 -0.004 0.000 0.267 106 L C -0.390 176.485 176.870 0.008 0.000 1.281 106 L CA -0.497 54.357 54.840 0.024 0.000 1.037 106 L CB 0.383 42.487 42.059 0.075 0.000 1.407 106 L HN 0.016 nan 8.230 nan 0.000 0.566 107 T N 1.269 115.816 114.554 -0.011 0.000 2.834 107 T HA 0.451 4.799 4.350 -0.004 0.000 0.298 107 T C 0.793 175.487 174.700 -0.010 0.000 0.966 107 T CA 0.742 62.830 62.100 -0.021 0.000 1.141 107 T CB 0.997 69.847 68.868 -0.030 0.000 0.905 107 T HN 0.649 nan 8.240 nan 0.000 0.535 111 T N 1.672 116.250 114.554 0.040 0.000 2.993 111 T HA 0.581 4.928 4.350 -0.004 0.000 0.312 111 T C -0.674 174.059 174.700 0.055 0.000 1.115 111 T CA -0.429 61.705 62.100 0.057 0.000 1.027 111 T CB 1.168 70.082 68.868 0.077 0.000 1.116 111 T HN 0.266 nan 8.240 nan 0.000 0.464 112 I N 3.919 124.526 120.570 0.062 0.000 2.354 112 I HA 0.499 4.667 4.170 -0.004 0.000 0.292 112 I C 0.025 176.193 176.117 0.085 0.000 0.989 112 I CA -1.069 60.267 61.300 0.059 0.000 1.188 112 I CB 1.233 39.260 38.000 0.045 0.000 1.342 112 I HN 0.576 nan 8.210 nan 0.000 0.457 113 I N 3.961 124.583 120.570 0.086 0.000 2.392 113 I HA 0.904 5.071 4.170 -0.004 0.000 0.295 113 I C -0.303 175.876 176.117 0.103 0.000 0.985 113 I CA -0.296 61.068 61.300 0.106 0.000 1.221 113 I CB 1.720 39.778 38.000 0.096 0.000 1.366 113 I HN 0.561 nan 8.210 nan 0.000 0.467 114 A N 4.266 127.144 122.820 0.098 0.000 2.572 114 A HA 0.978 5.296 4.320 -0.004 0.000 0.295 114 A C -0.967 176.639 177.584 0.036 0.000 1.072 114 A CA -0.306 51.785 52.037 0.091 0.000 0.691 114 A CB 1.764 20.812 19.000 0.081 0.000 1.291 114 A HN 1.300 nan 8.150 nan 0.000 0.404 115 A N -0.027 122.808 122.820 0.024 0.000 2.593 115 A HA 0.985 5.303 4.320 -0.004 0.000 0.290 115 A C -0.419 176.914 177.584 -0.417 0.000 1.126 115 A CA -0.014 51.969 52.037 -0.091 0.000 0.695 115 A CB 1.523 20.597 19.000 0.124 0.000 1.290 115 A HN 1.972 nan 8.150 nan 0.000 0.414 116 T N -1.397 112.886 114.554 -0.452 0.000 2.843 116 T HA 0.868 5.216 4.350 -0.004 0.000 0.302 116 T C -0.759 173.706 174.700 -0.391 0.000 1.232 116 T CA 0.559 62.306 62.100 -0.588 0.000 1.009 116 T CB 1.492 70.209 68.868 -0.253 0.000 1.254 116 T HN 2.554 nan 8.240 nan 0.000 0.504 117 A N 0.935 123.545 122.820 -0.350 0.000 2.457 117 A HA 0.734 5.051 4.320 -0.004 0.000 0.305 117 A C 0.917 178.420 177.584 -0.135 0.000 1.110 117 A CA 0.132 52.114 52.037 -0.092 0.000 0.616 117 A CB -0.152 18.924 19.000 0.127 0.000 1.371 117 A HN 1.218 nan 8.150 nan 0.000 0.525 118 G N -0.031 108.726 108.800 -0.072 0.000 2.404 118 G HA2 0.304 4.262 3.960 -0.004 0.000 0.214 118 G HA3 0.304 4.262 3.960 -0.004 0.000 0.214 118 G C 1.051 175.875 174.900 -0.127 0.000 1.189 118 G CA 1.894 46.922 45.100 -0.119 0.000 0.789 118 G HN 1.863 nan 8.290 nan 0.000 0.533 119 S N -1.121 114.544 115.700 -0.059 0.000 2.768 119 S HA 0.680 5.148 4.470 -0.004 0.000 0.300 119 S C 0.705 175.357 174.600 0.086 0.000 1.122 119 S CA 0.184 58.357 58.200 -0.045 0.000 0.995 119 S CB 1.877 65.028 63.200 -0.081 0.000 1.195 119 S HN 0.684 nan 8.310 nan 0.000 0.547 120 A N 0.026 122.874 122.820 0.046 0.000 2.430 120 A HA 0.238 4.555 4.320 -0.004 0.000 0.243 120 A C 1.953 179.443 177.584 -0.157 0.000 1.254 120 A CA -0.073 52.005 52.037 0.069 0.000 0.914 120 A CB -0.585 18.438 19.000 0.038 0.000 0.998 120 A HN 0.861 nan 8.150 nan 0.000 0.515 121 R N -0.439 119.952 120.500 -0.181 0.000 2.159 121 R HA -0.159 4.179 4.340 -0.004 0.000 0.237 121 R C 0.474 176.652 176.300 -0.204 0.000 1.131 121 R CA 1.950 57.910 56.100 -0.233 0.000 0.982 121 R CB -0.699 29.416 30.300 -0.308 0.000 0.868 121 R HN 0.700 nan 8.270 nan 0.000 0.453 122 H N 0.788 119.739 119.070 -0.198 0.000 2.507 122 H HA 0.154 4.707 4.556 -0.005 0.000 0.294 122 H C 1.490 176.420 175.328 -0.664 0.000 1.064 122 H CA 0.043 55.940 56.048 -0.251 0.000 1.138 122 H CB 0.743 30.476 29.762 -0.049 0.000 1.515 122 H HN 0.412 nan 8.280 nan 0.000 0.547 123 S N 0.624 115.757 115.700 -0.945 0.000 2.440 123 S HA -0.147 4.320 4.470 -0.004 0.000 0.238 123 S C 1.627 175.916 174.600 -0.518 0.000 1.010 123 S CA 0.783 58.143 58.200 -1.400 0.000 0.972 123 S CB -0.309 62.392 63.200 -0.832 0.000 0.774 123 S HN 0.455 nan 8.310 nan 0.000 0.501 124 L N 1.402 122.490 121.223 -0.225 0.000 2.675 124 L HA 0.164 4.502 4.340 -0.004 0.000 0.238 124 L C 2.257 179.165 176.870 0.063 0.000 1.155 124 L CA 0.134 54.975 54.840 0.001 0.000 0.881 124 L CB -0.411 41.757 42.059 0.181 0.000 1.008 124 L HN 0.299 nan 8.230 nan 0.000 0.443 125 V N 0.005 119.904 119.914 -0.026 0.000 2.759 125 V HA -0.207 3.911 4.120 -0.004 0.000 0.256 125 V C 2.118 178.247 176.094 0.058 0.000 1.080 125 V CA 1.334 63.651 62.300 0.028 0.000 1.101 125 V CB 0.068 31.922 31.823 0.052 0.000 0.698 125 V HN 0.400 nan 8.190 nan 0.000 0.477 126 L N -0.388 120.866 121.223 0.052 0.000 1.988 126 L HA -0.082 4.255 4.340 -0.004 0.000 0.207 126 L C 2.283 179.145 176.870 -0.014 0.000 1.071 126 L CA 2.000 56.873 54.840 0.056 0.000 0.744 126 L CB -0.752 41.355 42.059 0.079 0.000 0.893 126 L HN 0.268 nan 8.230 nan 0.000 0.433 127 D N -1.354 118.978 120.400 -0.113 0.000 2.347 127 D HA -0.114 4.524 4.640 -0.004 0.000 0.215 127 D C 1.377 177.394 176.300 -0.472 0.000 0.976 127 D CA 1.102 54.919 54.000 -0.304 0.000 0.884 127 D CB 0.253 40.782 40.800 -0.453 0.000 0.915 127 D HN 0.356 nan 8.370 nan 0.000 0.526 128 Y N -0.807 119.487 120.300 -0.009 0.000 2.426 128 Y HA 0.412 4.960 4.550 -0.004 0.000 0.249 128 Y C 1.652 177.537 175.900 -0.025 0.000 1.103 128 Y CA -0.121 57.966 58.100 -0.022 0.000 1.256 128 Y CB 0.681 39.113 38.460 -0.046 0.000 1.208 128 Y HN -0.059 nan 8.280 nan 0.000 0.519 129 A N -1.204 121.676 122.820 0.100 0.000 1.935 129 A HA 0.215 4.532 4.320 -0.004 0.000 0.202 129 A C 1.415 179.139 177.584 0.233 0.000 1.772 129 A CA 0.259 52.343 52.037 0.080 0.000 1.013 129 A CB -0.561 18.373 19.000 -0.110 0.000 1.077 129 A HN 0.162 nan 8.150 nan 0.000 0.565 130 L N 0.289 121.631 121.223 0.199 0.000 2.072 130 L HA 0.112 4.450 4.340 -0.004 0.000 0.205 130 L C 2.475 179.398 176.870 0.087 0.000 1.079 130 L CA 1.839 56.784 54.840 0.175 0.000 0.752 130 L CB -0.493 41.639 42.059 0.122 0.000 0.906 130 L HN 0.474 nan 8.230 nan 0.000 0.436 131 R N -0.052 120.481 120.500 0.054 0.000 2.070 131 R HA -0.146 4.192 4.340 -0.004 0.000 0.232 131 R C -0.434 175.890 176.300 0.039 0.000 1.138 131 R CA 1.759 57.874 56.100 0.025 0.000 0.936 131 R CB -1.283 29.004 30.300 -0.023 0.000 0.839 131 R HN 0.196 nan 8.270 nan 0.000 0.429 132 P HA -0.175 nan 4.420 nan 0.000 0.216 132 P C 1.103 178.465 177.300 0.104 0.000 1.150 132 P CA 0.968 64.112 63.100 0.074 0.000 0.843 132 P CB -0.051 31.696 31.700 0.077 0.000 0.787 133 L N -1.113 120.165 121.223 0.092 0.000 2.027 133 L HA -0.116 4.221 4.340 -0.004 0.000 0.206 133 L C 2.071 178.957 176.870 0.026 0.000 1.074 133 L CA 1.920 56.791 54.840 0.052 0.000 0.745 133 L CB -1.333 40.699 42.059 -0.045 0.000 0.898 133 L HN -0.109 nan 8.230 nan 0.000 0.433 134 L N -1.023 120.191 121.223 -0.014 0.000 2.093 134 L HA -0.103 4.235 4.340 -0.004 0.000 0.208 134 L C 2.491 179.386 176.870 0.041 0.000 1.085 134 L CA 1.503 56.344 54.840 0.001 0.000 0.755 134 L CB -1.336 40.731 42.059 0.013 0.000 0.904 134 L HN 0.329 nan 8.230 nan 0.000 0.435 135 S N -1.366 114.367 115.700 0.056 0.000 2.383 135 S HA -0.139 4.329 4.470 -0.004 0.000 0.227 135 S C 0.935 175.572 174.600 0.063 0.000 1.026 135 S CA 0.264 58.495 58.200 0.051 0.000 0.981 135 S CB -0.324 62.907 63.200 0.052 0.000 0.818 135 S HN 0.353 nan 8.310 nan 0.000 0.472 139 A N 1.211 124.031 122.820 0.001 0.000 2.371 139 A HA 0.444 4.761 4.320 -0.004 0.000 0.257 139 A C 0.500 178.094 177.584 0.018 0.000 1.089 139 A CA -0.277 51.773 52.037 0.021 0.000 0.794 139 A CB 0.720 19.749 19.000 0.048 0.000 1.029 139 A HN 0.164 nan 8.150 nan 0.000 0.488 140 V N 3.210 123.134 119.914 0.018 0.000 2.353 140 V HA 0.519 4.637 4.120 -0.004 0.000 0.264 140 V C -0.299 175.808 176.094 0.021 0.000 1.049 140 V CA -0.386 61.923 62.300 0.014 0.000 0.896 140 V CB 0.442 32.270 31.823 0.008 0.000 1.025 140 V HN 0.555 nan 8.190 nan 0.000 0.475 141 V N 7.735 127.662 119.914 0.022 0.000 2.406 141 V HA 0.274 4.391 4.120 -0.004 0.000 0.272 141 V C 0.647 176.753 176.094 0.020 0.000 1.043 141 V CA -0.012 62.305 62.300 0.027 0.000 0.915 141 V CB 1.390 33.230 31.823 0.028 0.000 0.988 141 V HN 1.035 nan 8.190 nan 0.000 0.466 142 V N 4.556 124.484 119.914 0.022 0.000 2.763 142 V HA 0.165 4.283 4.120 -0.004 0.000 0.306 142 V C -1.218 174.886 176.094 0.016 0.000 1.059 142 V CA -0.701 61.609 62.300 0.016 0.000 1.138 142 V CB 0.269 32.101 31.823 0.016 0.000 0.940 142 V HN 0.684 nan 8.190 nan 0.000 0.489 143 P HA -0.093 nan 4.420 nan 0.000 0.217 143 P C 0.655 177.964 177.300 0.015 0.000 1.151 143 P CA 1.510 64.615 63.100 0.008 0.000 0.849 143 P CB -0.157 31.546 31.700 0.006 0.000 0.787 144 T N 0.784 115.350 114.554 0.019 0.000 2.782 144 T HA 0.423 4.770 4.350 -0.004 0.000 0.298 144 T C 0.723 175.450 174.700 0.045 0.000 0.944 144 T CA -0.451 61.667 62.100 0.030 0.000 1.001 144 T CB 0.461 69.341 68.868 0.020 0.000 0.932 144 T HN -0.014 nan 8.240 nan 0.000 0.524 145 G N 1.674 110.512 108.800 0.062 0.000 2.476 145 G HA2 0.506 4.464 3.960 -0.004 0.000 0.269 145 G HA3 0.506 4.464 3.960 -0.004 0.000 0.269 145 G C -0.632 174.351 174.900 0.137 0.000 1.195 145 G CA -0.505 44.649 45.100 0.091 0.000 0.843 145 G HN 0.594 nan 8.290 nan 0.000 0.545 146 V N 1.790 121.803 119.914 0.165 0.000 2.304 146 V HA 0.318 4.435 4.120 -0.004 0.000 0.278 146 V C -1.045 175.241 176.094 0.319 0.000 1.018 146 V CA -0.590 61.850 62.300 0.234 0.000 0.814 146 V CB 0.817 32.722 31.823 0.136 0.000 1.021 146 V HN 0.597 nan 8.190 nan 0.000 0.440 147 F N 4.571 124.669 119.950 0.247 0.000 2.361 147 F HA 0.756 5.286 4.527 0.004 0.000 0.364 147 F C 0.494 176.357 175.800 0.105 0.000 1.117 147 F CA -0.636 57.456 58.000 0.152 0.000 1.071 147 F CB 1.020 40.066 39.000 0.077 0.000 1.188 147 F HN 0.519 nan 8.300 nan 0.000 0.464 148 A N 5.267 127.879 122.820 -0.346 0.000 2.269 148 A HA 0.731 5.049 4.320 -0.004 0.000 0.302 148 A C -0.459 176.779 177.584 -0.577 0.000 1.266 148 A CA -0.269 51.549 52.037 -0.365 0.000 0.894 148 A CB -0.082 18.989 19.000 0.118 0.000 1.147 148 A HN 0.975 nan 8.150 nan 0.000 0.537 149 A N 2.948 125.462 122.820 -0.511 0.000 2.253 149 A HA 0.505 4.822 4.320 -0.004 0.000 0.316 149 A C 1.333 178.460 177.584 -0.760 0.000 1.327 149 A CA 0.160 51.952 52.037 -0.409 0.000 0.917 149 A CB -0.171 18.734 19.000 -0.159 0.000 1.162 149 A HN 1.360 nan 8.150 nan 0.000 0.535 150 T N -0.087 113.974 114.554 -0.822 0.000 2.833 150 T HA -0.177 4.171 4.350 -0.004 0.000 0.269 150 T C 1.000 175.195 174.700 -0.841 0.000 1.054 150 T CA 1.826 63.172 62.100 -1.256 0.000 1.135 150 T CB -0.412 68.094 68.868 -0.604 0.000 0.869 150 T HN 0.714 nan 8.240 nan 0.000 0.466 151 E N 1.268 121.195 120.200 -0.455 0.000 2.409 151 E HA -0.059 4.288 4.350 -0.004 0.000 0.198 151 E C 0.475 176.950 176.600 -0.208 0.000 1.024 151 E CA 0.748 56.995 56.400 -0.255 0.000 0.861 151 E CB -0.003 29.598 29.700 -0.164 0.000 0.788 151 E HN 0.623 nan 8.360 nan 0.000 0.521 152 D N -0.074 120.154 120.400 -0.286 0.000 2.643 152 D HA 0.096 4.734 4.640 -0.004 0.000 0.244 152 D C -0.368 175.958 176.300 0.042 0.000 1.257 152 D CA -0.058 53.870 54.000 -0.121 0.000 0.831 152 D CB 0.060 40.792 40.800 -0.113 0.000 1.043 152 D HN -0.056 nan 8.370 nan 0.000 0.488 153 F N 1.393 121.311 119.950 -0.054 0.000 2.370 153 F HA 0.513 5.041 4.527 0.002 0.000 0.319 153 F C 1.680 177.486 175.800 0.011 0.000 1.129 153 F CA -0.733 57.259 58.000 -0.013 0.000 1.109 153 F CB 0.300 39.298 39.000 -0.002 0.000 1.262 153 F HN 0.120 nan 8.300 nan 0.000 0.534 154 G N 0.448 109.382 108.800 0.223 0.000 2.881 154 G HA2 0.408 4.366 3.960 -0.004 0.000 0.681 154 G HA3 0.408 4.366 3.960 -0.004 0.000 0.681 154 G C 0.083 175.041 174.900 0.097 0.000 1.567 154 G CA -0.042 45.130 45.100 0.120 0.000 1.013 154 G HN 1.914 nan 8.290 nan 0.000 0.580 155 G N 0.642 109.482 108.800 0.067 0.000 2.632 155 G HA2 0.145 4.102 3.960 -0.004 0.000 0.224 155 G HA3 0.145 4.102 3.960 -0.004 0.000 0.224 155 G C -0.775 174.159 174.900 0.057 0.000 1.341 155 G CA 0.554 45.687 45.100 0.054 0.000 0.880 155 G HN 1.261 nan 8.290 nan 0.000 0.566 156 P HA 0.045 nan 4.420 nan 0.000 0.216 156 P C 1.605 178.946 177.300 0.068 0.000 1.150 156 P CA 1.848 64.978 63.100 0.050 0.000 0.837 156 P CB 0.002 31.726 31.700 0.039 0.000 0.786 157 E N -0.764 119.482 120.200 0.077 0.000 2.046 157 E HA -0.067 4.281 4.350 -0.004 0.000 0.190 157 E C 2.338 179.033 176.600 0.158 0.000 0.982 157 E CA 1.137 57.598 56.400 0.101 0.000 0.800 157 E CB -0.888 28.858 29.700 0.077 0.000 0.756 157 E HN 0.226 nan 8.360 nan 0.000 0.449 158 G N 1.294 110.189 108.800 0.160 0.000 2.442 158 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.219 158 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.219 158 G C 1.664 176.663 174.900 0.165 0.000 1.141 158 G CA 0.940 46.161 45.100 0.202 0.000 0.763 158 G HN 0.333 nan 8.290 nan 0.000 0.554 159 A N 0.159 123.043 122.820 0.107 0.000 1.929 159 A HA 0.082 4.399 4.320 -0.004 0.000 0.216 159 A C 2.192 179.822 177.584 0.076 0.000 1.176 159 A CA 1.688 53.765 52.037 0.067 0.000 0.628 159 A CB -0.285 18.742 19.000 0.044 0.000 0.816 159 A HN 0.265 nan 8.150 nan 0.000 0.444 160 E N -0.944 119.320 120.200 0.107 0.000 2.153 160 E HA -0.155 4.192 4.350 -0.004 0.000 0.194 160 E C 1.626 178.319 176.600 0.154 0.000 0.988 160 E CA 0.893 57.358 56.400 0.108 0.000 0.811 160 E CB -0.269 29.498 29.700 0.112 0.000 0.746 160 E HN 0.614 nan 8.360 nan 0.000 0.466 161 F N 1.928 121.905 119.950 0.045 0.000 2.206 161 F HA -0.054 4.466 4.527 -0.011 0.000 0.298 161 F C 1.830 177.642 175.800 0.020 0.000 1.090 161 F CA 0.981 59.014 58.000 0.055 0.000 1.323 161 F CB -0.202 38.859 39.000 0.103 0.000 1.028 161 F HN -0.033 nan 8.300 nan 0.000 0.492 162 N N 0.560 119.195 118.700 -0.109 0.000 2.309 162 N HA -0.144 4.593 4.740 -0.004 0.000 0.182 162 N C 1.769 177.169 175.510 -0.182 0.000 1.018 162 N CA 0.781 53.697 53.050 -0.224 0.000 0.876 162 N CB -0.169 38.253 38.487 -0.109 0.000 0.972 162 N HN 0.204 nan 8.380 nan 0.000 0.434 163 K N 1.354 121.693 120.400 -0.101 0.000 2.103 163 K HA 0.066 4.383 4.320 -0.004 0.000 0.204 163 K C 1.969 178.514 176.600 -0.092 0.000 1.052 163 K CA 0.634 56.879 56.287 -0.070 0.000 0.945 163 K CB -0.055 32.432 32.500 -0.023 0.000 0.722 163 K HN 0.022 nan 8.250 nan 0.000 0.443 164 R N 0.239 120.671 120.500 -0.112 0.000 2.081 164 R HA -0.067 4.270 4.340 -0.004 0.000 0.235 164 R C 2.051 178.251 176.300 -0.167 0.000 1.131 164 R CA 1.578 57.617 56.100 -0.102 0.000 0.960 164 R CB -0.285 29.989 30.300 -0.044 0.000 0.856 164 R HN 0.197 nan 8.270 nan 0.000 0.436 165 I N 0.509 120.894 120.570 -0.309 0.000 2.226 165 I HA -0.268 3.899 4.170 -0.004 0.000 0.245 165 I C 2.564 178.594 176.117 -0.145 0.000 1.100 165 I CA 1.305 62.445 61.300 -0.266 0.000 1.374 165 I CB -0.461 37.329 38.000 -0.350 0.000 1.057 165 I HN 0.283 nan 8.210 nan 0.000 0.413 166 A N 0.831 123.575 122.820 -0.128 0.000 1.908 166 A HA -0.271 4.046 4.320 -0.004 0.000 0.218 166 A C 2.446 179.996 177.584 -0.056 0.000 1.181 166 A CA 1.950 53.939 52.037 -0.080 0.000 0.627 166 A CB -0.710 18.249 19.000 -0.068 0.000 0.818 166 A HN 0.373 nan 8.150 nan 0.000 0.445 167 R N -0.382 120.087 120.500 -0.053 0.000 2.080 167 R HA -0.142 4.195 4.340 -0.004 0.000 0.236 167 R C 2.328 178.613 176.300 -0.025 0.000 1.137 167 R CA 1.679 57.761 56.100 -0.031 0.000 0.943 167 R CB -0.483 29.805 30.300 -0.021 0.000 0.846 167 R HN 0.431 nan 8.270 nan 0.000 0.431 168 A N 0.707 123.509 122.820 -0.030 0.000 1.902 168 A HA -0.125 4.192 4.320 -0.004 0.000 0.217 168 A C 2.390 179.964 177.584 -0.018 0.000 1.181 168 A CA 1.790 53.817 52.037 -0.017 0.000 0.623 168 A CB -0.864 18.127 19.000 -0.015 0.000 0.818 168 A HN 0.584 nan 8.150 nan 0.000 0.443 169 A N -0.478 122.323 122.820 -0.032 0.000 1.883 169 A HA 0.071 4.388 4.320 -0.004 0.000 0.217 169 A C 2.445 180.017 177.584 -0.020 0.000 1.186 169 A CA 2.101 54.121 52.037 -0.028 0.000 0.624 169 A CB -1.461 17.515 19.000 -0.040 0.000 0.822 169 A HN 0.762 nan 8.150 nan 0.000 0.444 170 G N -0.741 108.046 108.800 -0.021 0.000 2.418 170 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.217 170 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.217 170 G C 1.436 176.329 174.900 -0.010 0.000 1.158 170 G CA 1.041 46.131 45.100 -0.016 0.000 0.771 170 G HN 0.641 nan 8.290 nan 0.000 0.545 171 E N -0.457 119.738 120.200 -0.008 0.000 2.058 171 E HA -0.133 4.214 4.350 -0.004 0.000 0.194 171 E C 2.371 178.971 176.600 -0.001 0.000 0.997 171 E CA 0.968 57.366 56.400 -0.003 0.000 0.801 171 E CB -0.203 29.497 29.700 -0.000 0.000 0.746 171 E HN 0.316 nan 8.360 nan 0.000 0.450 172 L N 0.696 121.919 121.223 -0.000 0.000 2.093 172 L HA -0.076 4.261 4.340 -0.004 0.000 0.208 172 L C 2.117 178.987 176.870 -0.001 0.000 1.085 172 L CA 1.920 56.761 54.840 0.003 0.000 0.755 172 L CB -0.663 41.400 42.059 0.006 0.000 0.904 172 L HN 0.057 nan 8.230 nan 0.000 0.435 173 A N -1.648 121.169 122.820 -0.005 0.000 1.933 173 A HA -0.189 4.128 4.320 -0.004 0.000 0.218 173 A C 2.433 180.013 177.584 -0.007 0.000 1.175 173 A CA 1.941 53.974 52.037 -0.007 0.000 0.628 173 A CB -0.896 18.098 19.000 -0.010 0.000 0.814 173 A HN 0.506 nan 8.150 nan 0.000 0.444 174 S N -0.378 115.318 115.700 -0.006 0.000 2.356 174 S HA -0.096 4.372 4.470 -0.004 0.000 0.223 174 S C 1.801 176.398 174.600 -0.006 0.000 1.032 174 S CA 1.354 59.551 58.200 -0.006 0.000 1.005 174 S CB -0.320 62.877 63.200 -0.005 0.000 0.867 174 S HN 0.382 nan 8.310 nan 0.000 0.449 175 L N 1.651 122.872 121.223 -0.004 0.000 2.046 175 L HA -0.010 4.328 4.340 -0.004 0.000 0.208 175 L C 2.068 178.934 176.870 -0.005 0.000 1.077 175 L CA 1.382 56.220 54.840 -0.003 0.000 0.747 175 L CB -1.321 40.739 42.059 0.001 0.000 0.896 175 L HN 0.341 nan 8.230 nan 0.000 0.432 176 I N -0.281 120.286 120.570 -0.005 0.000 2.163 176 I HA -0.264 3.904 4.170 -0.004 0.000 0.243 176 I C 2.256 178.365 176.117 -0.014 0.000 1.085 176 I CA 1.664 62.959 61.300 -0.008 0.000 1.347 176 I CB -0.353 37.644 38.000 -0.006 0.000 1.044 176 I HN 0.233 nan 8.210 nan 0.000 0.408 177 V N -2.139 117.767 119.914 -0.014 0.000 3.306 177 V HA -0.071 4.046 4.120 -0.004 0.000 0.264 177 V C 2.079 178.162 176.094 -0.019 0.000 1.149 177 V CA 1.164 63.453 62.300 -0.018 0.000 1.143 177 V CB -0.437 31.377 31.823 -0.015 0.000 0.767 177 V HN 0.456 nan 8.190 nan 0.000 0.476 178 E N 1.321 121.512 120.200 -0.015 0.000 2.046 178 E HA -0.131 4.216 4.350 -0.004 0.000 0.190 178 E C 0.790 177.379 176.600 -0.018 0.000 0.982 178 E CA 0.543 56.934 56.400 -0.014 0.000 0.800 178 E CB -0.108 29.586 29.700 -0.010 0.000 0.756 178 E HN 0.835 nan 8.360 nan 0.000 0.449 179 E N 1.189 121.378 120.200 -0.019 0.000 2.568 179 E HA -0.017 4.330 4.350 -0.004 0.000 0.262 179 E C -0.403 176.179 176.600 -0.030 0.000 0.961 179 E CA 0.157 56.544 56.400 -0.022 0.000 0.945 179 E CB 0.940 30.627 29.700 -0.021 0.000 0.924 179 E HN -0.001 nan 8.360 nan 0.000 0.467 180 S N 0.000 115.683 115.700 -0.029 0.000 2.498 180 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 180 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 180 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517