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 2h6j_1_G DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.589 177.584 0.009 0.000 1.274 9 A CA 0.000 52.041 52.037 0.007 0.000 0.836 9 A CB 0.000 19.003 19.000 0.004 0.000 0.831 10 E N 0.779 120.985 120.200 0.010 0.000 1.739 10 E HA -0.124 4.226 4.350 0.000 0.000 0.197 10 E C 0.275 176.889 176.600 0.023 0.000 0.719 10 E CA 0.647 57.055 56.400 0.014 0.000 1.551 10 E CB -1.308 28.402 29.700 0.016 0.000 4.431 10 E HN 0.875 nan 8.360 nan 0.000 0.638 11 Q N 1.032 120.848 119.800 0.027 0.000 2.642 11 Q HA 0.374 4.714 4.340 0.000 0.000 0.319 11 Q C 1.300 177.324 176.000 0.040 0.000 1.030 11 Q CA -0.024 55.803 55.803 0.041 0.000 0.943 11 Q CB -0.009 28.753 28.738 0.040 0.000 1.323 11 Q HN 0.711 nan 8.270 nan 0.000 0.419 12 I N -0.463 120.121 120.570 0.024 0.000 2.761 12 I HA -0.128 4.042 4.170 0.000 0.000 0.261 12 I C 1.678 177.807 176.117 0.020 0.000 1.198 12 I CA 0.567 61.872 61.300 0.007 0.000 1.482 12 I CB -0.570 37.416 38.000 -0.023 0.000 1.100 12 I HN 0.222 nan 8.210 nan 0.000 0.445 13 M N 0.850 120.482 119.600 0.054 0.000 2.149 13 M HA -0.200 4.280 4.480 0.000 0.000 0.261 13 M C 2.757 179.185 176.300 0.213 0.000 1.064 13 M CA 1.936 57.325 55.300 0.148 0.000 1.102 13 M CB -1.854 30.867 32.600 0.202 0.000 1.369 13 M HN 0.384 nan 8.290 nan 0.000 0.408 14 R N 0.896 121.478 120.500 0.137 0.000 2.080 14 R HA -0.176 4.164 4.340 0.000 0.000 0.236 14 R C 1.830 178.204 176.300 0.124 0.000 1.137 14 R CA 2.361 58.537 56.100 0.127 0.000 0.943 14 R CB -2.039 28.310 30.300 0.081 0.000 0.846 14 R HN 0.496 nan 8.270 nan 0.000 0.431 15 D N -0.217 120.231 120.400 0.081 0.000 2.095 15 D HA -0.142 4.498 4.640 0.000 0.000 0.192 15 D C 2.209 178.555 176.300 0.077 0.000 0.990 15 D CA 1.720 55.755 54.000 0.059 0.000 0.836 15 D CB -0.245 40.571 40.800 0.027 0.000 0.979 15 D HN 0.477 nan 8.370 nan 0.000 0.447 16 R N 0.627 121.158 120.500 0.051 0.000 2.133 16 R HA -0.232 4.108 4.340 0.000 0.000 0.245 16 R C 2.506 178.954 176.300 0.246 0.000 1.137 16 R CA 1.816 57.938 56.100 0.037 0.000 0.947 16 R CB -0.960 29.195 30.300 -0.241 0.000 0.865 16 R HN 0.330 nan 8.270 nan 0.000 0.437 17 S N 0.643 116.612 115.700 0.449 0.000 2.377 17 S HA -0.297 4.173 4.470 0.000 0.000 0.224 17 S C 2.322 177.018 174.600 0.159 0.000 1.042 17 S CA 2.098 60.638 58.200 0.566 0.000 1.086 17 S CB -0.683 62.807 63.200 0.484 0.000 0.995 17 S HN 0.556 nan 8.310 nan 0.000 0.428 18 E N 1.720 121.987 120.200 0.113 0.000 2.086 18 E HA -0.142 4.208 4.350 0.000 0.000 0.200 18 E C 2.125 178.711 176.600 -0.025 0.000 1.012 18 E CA 1.580 57.997 56.400 0.027 0.000 0.812 18 E CB -1.348 28.377 29.700 0.040 0.000 0.743 18 E HN 0.665 nan 8.360 nan 0.000 0.453 19 L N -0.479 120.748 121.223 0.006 0.000 2.021 19 L HA -0.207 4.133 4.340 0.000 0.000 0.215 19 L C 2.869 179.702 176.870 -0.061 0.000 1.074 19 L CA 2.127 56.962 54.840 -0.008 0.000 0.760 19 L CB -0.376 41.696 42.059 0.023 0.000 0.889 19 L HN 0.496 nan 8.230 nan 0.000 0.433 20 A N -0.273 122.464 122.820 -0.140 0.000 1.825 20 A HA -0.208 4.112 4.320 0.000 0.000 0.214 20 A C 2.606 179.964 177.584 -0.377 0.000 1.206 20 A CA 2.456 54.305 52.037 -0.314 0.000 0.609 20 A CB -1.164 17.393 19.000 -0.739 0.000 0.851 20 A HN 0.445 nan 8.150 nan 0.000 0.445 21 R N -1.037 119.142 120.500 -0.535 0.000 2.159 21 R HA -0.293 4.047 4.340 0.000 0.000 0.249 21 R C 2.535 178.758 176.300 -0.128 0.000 1.136 21 R CA 4.009 59.937 56.100 -0.286 0.000 0.951 21 R CB -2.024 28.184 30.300 -0.154 0.000 0.876 21 R HN 0.921 nan 8.270 nan 0.000 0.440 22 K N -0.363 119.982 120.400 -0.092 0.000 2.026 22 K HA 0.051 4.371 4.320 0.000 0.000 0.208 22 K C 2.850 179.430 176.600 -0.035 0.000 1.048 22 K CA 1.829 58.089 56.287 -0.045 0.000 0.929 22 K CB -1.623 30.860 32.500 -0.029 0.000 0.713 22 K HN 0.817 nan 8.250 nan 0.000 0.439 23 G N 0.540 109.316 108.800 -0.041 0.000 2.448 23 G HA2 -0.077 3.883 3.960 0.000 0.000 0.219 23 G HA3 -0.077 3.883 3.960 0.000 0.000 0.219 23 G C 1.775 176.674 174.900 -0.002 0.000 1.127 23 G CA 0.982 46.072 45.100 -0.017 0.000 0.766 23 G HN 0.519 nan 8.290 nan 0.000 0.552 24 I N 1.085 121.644 120.570 -0.018 0.000 2.162 24 I HA -0.082 4.088 4.170 0.000 0.000 0.238 24 I C 3.307 179.432 176.117 0.013 0.000 1.076 24 I CA 0.844 62.151 61.300 0.011 0.000 1.353 24 I CB -0.380 37.618 38.000 -0.004 0.000 1.063 24 I HN 0.216 nan 8.210 nan 0.000 0.408 25 A N 1.162 123.980 122.820 -0.004 0.000 1.884 25 A HA -0.273 4.047 4.320 0.000 0.000 0.219 25 A C 2.228 179.817 177.584 0.008 0.000 1.197 25 A CA 2.460 54.498 52.037 0.002 0.000 0.637 25 A CB -1.295 17.702 19.000 -0.005 0.000 0.827 25 A HN 0.458 nan 8.150 nan 0.000 0.450 26 R N 0.552 121.056 120.500 0.006 0.000 4.860 26 R HA 0.449 4.789 4.340 0.000 0.000 0.191 26 R C 0.486 176.798 176.300 0.019 0.000 1.936 26 R CA 0.818 56.924 56.100 0.010 0.000 1.609 26 R CB -1.800 28.503 30.300 0.006 0.000 1.392 26 R HN 1.480 nan 8.270 nan 0.000 0.844 27 G N -1.530 107.285 108.800 0.025 0.000 2.673 27 G HA2 0.595 4.555 3.960 0.000 0.000 0.292 27 G HA3 0.595 4.555 3.960 0.000 0.000 0.292 27 G C -0.113 174.809 174.900 0.036 0.000 1.450 27 G CA -0.173 44.949 45.100 0.037 0.000 0.837 27 G HN 0.927 nan 8.290 nan 0.000 0.505 28 R N -0.238 120.285 120.500 0.039 0.000 2.890 28 R HA 0.550 4.890 4.340 0.000 0.000 0.271 28 R C 0.620 176.937 176.300 0.029 0.000 0.983 28 R CA 1.065 57.184 56.100 0.032 0.000 1.145 28 R CB -0.504 29.817 30.300 0.036 0.000 1.050 28 R HN 1.195 nan 8.270 nan 0.000 0.465 29 S N -1.486 114.226 115.700 0.020 0.000 2.677 29 S HA 0.784 5.254 4.470 0.000 0.000 0.304 29 S C -0.945 173.663 174.600 0.013 0.000 1.108 29 S CA -0.460 57.749 58.200 0.015 0.000 0.944 29 S CB 2.127 65.334 63.200 0.011 0.000 1.127 29 S HN 0.712 nan 8.310 nan 0.000 0.511 30 V N 1.258 121.178 119.914 0.009 0.000 2.925 30 V HA 0.697 4.817 4.120 0.000 0.000 0.311 30 V C -1.123 174.983 176.094 0.020 0.000 1.104 30 V CA -0.665 61.645 62.300 0.017 0.000 0.954 30 V CB 2.025 33.854 31.823 0.011 0.000 1.022 30 V HN 0.665 nan 8.190 nan 0.000 0.427 31 V N 3.109 123.040 119.914 0.027 0.000 2.638 31 V HA 0.668 4.788 4.120 0.000 0.000 0.306 31 V C -0.753 175.339 176.094 -0.003 0.000 1.052 31 V CA -0.587 61.726 62.300 0.020 0.000 0.885 31 V CB 2.035 33.868 31.823 0.016 0.000 0.999 31 V HN 0.608 nan 8.190 nan 0.000 0.424 32 V N 5.717 125.613 119.914 -0.031 0.000 2.656 32 V HA 0.732 4.852 4.120 0.000 0.000 0.307 32 V C -0.723 175.312 176.094 -0.097 0.000 1.051 32 V CA -0.553 61.639 62.300 -0.181 0.000 0.893 32 V CB 1.743 33.416 31.823 -0.250 0.000 0.999 32 V HN 0.814 nan 8.190 nan 0.000 0.426 33 L N 1.798 122.927 121.223 -0.156 0.000 2.409 33 L HA 0.883 5.223 4.340 0.000 0.000 0.255 33 L C -0.252 176.464 176.870 -0.258 0.000 1.027 33 L CA -0.597 54.139 54.840 -0.173 0.000 0.834 33 L CB 1.682 43.855 42.059 0.190 0.000 1.426 33 L HN 0.408 nan 8.230 nan 0.000 0.411 34 T N 2.071 116.291 114.554 -0.556 0.000 2.767 34 T HA 0.745 5.095 4.350 0.000 0.000 0.284 34 T C -0.513 174.130 174.700 -0.095 0.000 0.973 34 T CA 0.025 61.928 62.100 -0.329 0.000 0.996 34 T CB 0.469 69.095 68.868 -0.404 0.000 0.927 34 T HN 0.641 nan 8.240 nan 0.000 0.456 35 F N 0.766 120.608 119.950 -0.181 0.000 3.470 35 F HA 0.763 5.290 4.527 0.000 0.000 0.323 35 F C 1.559 177.325 175.800 -0.057 0.000 1.340 35 F CA -0.857 57.089 58.000 -0.090 0.000 0.997 35 F CB -0.248 38.724 39.000 -0.047 0.000 1.631 35 F HN 0.369 nan 8.300 nan 0.000 0.497 36 R N 0.424 120.933 120.500 0.015 0.000 2.055 36 R HA 0.022 4.362 4.340 0.000 0.000 0.228 36 R C 1.380 177.450 176.300 -0.384 0.000 1.143 36 R CA 2.220 58.261 56.100 -0.099 0.000 0.945 36 R CB -2.123 28.260 30.300 0.138 0.000 0.841 36 R HN 0.758 nan 8.270 nan 0.000 0.429 37 D N -1.306 118.690 120.400 -0.675 0.000 2.117 37 D HA 0.085 4.725 4.640 0.000 0.000 0.198 37 D C 1.406 177.343 176.300 -0.605 0.000 0.982 37 D CA 2.176 55.867 54.000 -0.515 0.000 0.828 37 D CB 0.219 40.872 40.800 -0.244 0.000 0.967 37 D HN 0.649 nan 8.370 nan 0.000 0.464 38 G N -1.455 106.710 108.800 -1.058 0.000 2.684 38 G HA2 0.148 4.108 3.960 0.000 0.000 0.107 38 G HA3 0.148 4.108 3.960 0.000 0.000 0.107 38 G C -1.005 173.593 174.900 -0.504 0.000 1.201 38 G CA 0.104 44.868 45.100 -0.560 0.000 1.113 38 G HN 0.114 nan 8.290 nan 0.000 0.356 39 V N 1.058 120.810 119.914 -0.270 0.000 2.817 39 V HA 0.670 4.790 4.120 0.000 0.000 0.303 39 V C -1.520 174.630 176.094 0.092 0.000 1.151 39 V CA -0.531 61.727 62.300 -0.070 0.000 0.929 39 V CB 2.066 33.814 31.823 -0.125 0.000 1.030 39 V HN 0.772 nan 8.190 nan 0.000 0.427 40 L N 4.853 126.112 121.223 0.059 0.000 2.322 40 L HA 0.746 5.086 4.340 0.000 0.000 0.281 40 L C -1.350 175.321 176.870 -0.331 0.000 1.014 40 L CA 0.073 54.895 54.840 -0.030 0.000 0.815 40 L CB 1.401 43.423 42.059 -0.062 0.000 1.247 40 L HN 0.477 nan 8.230 nan 0.000 0.421 41 F N 5.099 125.054 119.950 0.008 0.000 2.375 41 F HA 0.597 5.124 4.527 0.000 0.000 0.361 41 F C -0.298 175.492 175.800 -0.016 0.000 1.117 41 F CA -0.639 57.362 58.000 0.002 0.000 1.037 41 F CB 1.665 40.669 39.000 0.008 0.000 1.192 41 F HN 0.122 nan 8.300 nan 0.000 0.452 42 V N 3.029 123.007 119.914 0.107 0.000 2.531 42 V HA 0.911 5.031 4.120 0.000 0.000 0.301 42 V C -0.439 175.694 176.094 0.066 0.000 1.034 42 V CA -0.811 61.527 62.300 0.063 0.000 0.865 42 V CB 1.396 33.226 31.823 0.012 0.000 0.995 42 V HN 0.846 nan 8.190 nan 0.000 0.424 43 A N 2.907 125.764 122.820 0.061 0.000 2.547 43 A HA 0.801 5.121 4.320 0.000 0.000 0.297 43 A C -0.175 177.433 177.584 0.039 0.000 1.056 43 A CA -0.114 51.952 52.037 0.048 0.000 0.688 43 A CB 1.428 20.461 19.000 0.054 0.000 1.282 43 A HN 1.167 nan 8.150 nan 0.000 0.400 44 E N 1.140 121.358 120.200 0.030 0.000 2.168 44 E HA 0.347 4.697 4.350 0.000 0.000 0.254 44 E C -0.379 176.243 176.600 0.035 0.000 1.228 44 E CA 0.315 56.731 56.400 0.028 0.000 0.956 44 E CB -0.266 29.447 29.700 0.022 0.000 1.031 44 E HN 0.634 nan 8.360 nan 0.000 0.441 45 N N 3.596 122.320 118.700 0.039 0.000 2.664 45 N HA 0.264 5.004 4.740 0.000 0.000 0.257 45 N C -1.768 173.764 175.510 0.037 0.000 1.108 45 N CA -2.053 51.024 53.050 0.046 0.000 0.822 45 N CB 2.014 40.544 38.487 0.072 0.000 1.199 45 N HN 0.193 nan 8.380 nan 0.000 0.529 46 P HA -0.124 nan 4.420 nan 0.000 0.218 46 P C 0.426 177.733 177.300 0.013 0.000 1.148 46 P CA 0.609 63.718 63.100 0.015 0.000 0.822 46 P CB 0.229 31.933 31.700 0.007 0.000 0.784 47 S N -0.088 115.615 115.700 0.005 0.000 2.558 47 S HA 0.061 4.531 4.470 0.000 0.000 0.291 47 S C 1.528 176.141 174.600 0.021 0.000 1.306 47 S CA 0.555 58.750 58.200 -0.009 0.000 1.056 47 S CB 0.072 63.241 63.200 -0.051 0.000 0.836 47 S HN 0.366 nan 8.310 nan 0.000 0.504 48 T N 1.786 116.346 114.554 0.010 0.000 3.037 48 T HA 0.375 4.725 4.350 0.000 0.000 0.251 48 T C 1.258 175.974 174.700 0.026 0.000 1.079 48 T CA 0.480 62.599 62.100 0.031 0.000 1.067 48 T CB 0.031 68.911 68.868 0.019 0.000 0.948 48 T HN 0.610 nan 8.240 nan 0.000 0.496 49 A N 1.348 124.149 122.820 -0.032 0.000 1.997 49 A HA 0.569 4.889 4.320 0.000 0.000 0.198 49 A C 0.836 178.271 177.584 -0.248 0.000 1.449 49 A CA -0.257 51.720 52.037 -0.100 0.000 0.908 49 A CB 0.086 19.043 19.000 -0.070 0.000 0.984 49 A HN 0.475 nan 8.150 nan 0.000 0.487 50 L N 3.162 124.270 121.223 -0.192 0.000 2.283 50 L HA 0.347 4.687 4.340 0.000 0.000 0.287 50 L C -0.235 176.584 176.870 -0.085 0.000 1.073 50 L CA -0.833 53.878 54.840 -0.214 0.000 0.822 50 L CB 0.010 41.824 42.059 -0.408 0.000 1.186 50 L HN 0.335 nan 8.230 nan 0.000 0.436 51 H N 2.845 121.998 119.070 0.137 0.000 2.509 51 H HA 0.355 4.911 4.556 0.000 0.000 0.360 51 H C 0.676 176.148 175.328 0.240 0.000 1.398 51 H CA -0.126 56.016 56.048 0.157 0.000 1.429 51 H CB 0.806 30.665 29.762 0.162 0.000 1.611 51 H HN 0.557 nan 8.280 nan 0.000 0.606 52 K N -0.054 120.539 120.400 0.322 0.000 2.517 52 K HA 0.455 4.775 4.320 0.000 0.000 0.210 52 K C -0.112 176.550 176.600 0.104 0.000 1.166 52 K CA 0.179 56.572 56.287 0.176 0.000 1.030 52 K CB 0.260 32.800 32.500 0.067 0.000 0.974 52 K HN 0.272 nan 8.250 nan 0.000 0.585 53 V N 0.619 120.631 119.914 0.163 0.000 2.760 53 V HA 0.784 4.904 4.120 0.000 0.000 0.309 53 V C -0.745 175.458 176.094 0.181 0.000 1.077 53 V CA -0.611 61.741 62.300 0.087 0.000 0.910 53 V CB 1.717 33.520 31.823 -0.033 0.000 1.008 53 V HN 0.349 nan 8.190 nan 0.000 0.424 54 S N 2.090 117.864 115.700 0.124 0.000 2.618 54 S HA 0.509 4.979 4.470 0.000 0.000 0.277 54 S C -1.016 173.166 174.600 -0.698 0.000 1.138 54 S CA -0.642 57.474 58.200 -0.141 0.000 0.844 54 S CB 1.977 65.139 63.200 -0.064 0.000 1.127 54 S HN 0.926 nan 8.310 nan 0.000 0.474 55 E N 1.745 121.154 120.200 -1.318 0.000 2.217 55 E HA 0.458 4.808 4.350 0.000 0.000 0.279 55 E C 0.940 177.280 176.600 -0.432 0.000 1.068 55 E CA -0.129 55.503 56.400 -1.280 0.000 0.882 55 E CB 0.700 29.775 29.700 -1.042 0.000 1.039 55 E HN 0.636 nan 8.360 nan 0.000 0.418 56 L N 5.007 126.133 121.223 -0.162 0.000 2.202 56 L HA 0.134 4.474 4.340 0.000 0.000 0.205 56 L C 0.666 177.618 176.870 0.137 0.000 1.083 56 L CA 1.169 56.011 54.840 0.003 0.000 0.790 56 L CB -0.908 41.235 42.059 0.140 0.000 0.942 56 L HN 0.769 nan 8.230 nan 0.000 0.452 57 Y N -2.233 118.045 120.300 -0.037 0.000 3.050 57 Y HA 0.422 4.973 4.550 0.000 0.000 0.281 57 Y C 0.867 176.776 175.900 0.015 0.000 1.866 57 Y CA -0.522 57.573 58.100 -0.009 0.000 1.068 57 Y CB 0.028 38.502 38.460 0.023 0.000 2.212 57 Y HN 0.053 nan 8.280 nan 0.000 0.410 58 D N 0.231 120.347 120.400 -0.473 0.000 2.084 58 D HA -0.054 4.586 4.640 0.000 0.000 0.194 58 D C 0.677 176.975 176.300 -0.003 0.000 0.990 58 D CA 1.658 55.485 54.000 -0.289 0.000 0.826 58 D CB 0.158 40.766 40.800 -0.320 0.000 0.971 58 D HN 0.232 nan 8.370 nan 0.000 0.453 59 R N -0.112 120.459 120.500 0.119 0.000 2.748 59 R HA 0.368 4.708 4.340 0.000 0.000 0.395 59 R C -0.466 175.958 176.300 0.207 0.000 1.128 59 R CA -0.193 55.995 56.100 0.147 0.000 1.042 59 R CB 0.530 30.904 30.300 0.123 0.000 1.392 59 R HN 0.145 nan 8.270 nan 0.000 0.582 60 L N -0.250 121.115 121.223 0.238 0.000 2.410 60 L HA 0.698 5.038 4.340 0.000 0.000 0.270 60 L C 0.238 177.270 176.870 0.269 0.000 0.983 60 L CA -0.985 54.017 54.840 0.269 0.000 0.822 60 L CB 2.473 44.697 42.059 0.276 0.000 1.285 60 L HN 0.110 nan 8.230 nan 0.000 0.409 61 G N 1.499 110.511 108.800 0.353 0.000 2.453 61 G HA2 0.708 4.668 3.960 0.000 0.000 0.323 61 G HA3 0.708 4.668 3.960 0.000 0.000 0.323 61 G C -2.018 173.045 174.900 0.273 0.000 1.198 61 G CA -0.352 44.933 45.100 0.309 0.000 0.959 61 G HN 0.344 nan 8.290 nan 0.000 0.482 62 F N 0.949 120.817 119.950 -0.138 0.000 2.581 62 F HA 0.785 5.312 4.527 0.000 0.000 0.311 62 F C -0.605 175.094 175.800 -0.168 0.000 1.113 62 F CA -1.065 56.898 58.000 -0.062 0.000 0.935 62 F CB 2.141 41.138 39.000 -0.005 0.000 1.232 62 F HN 0.830 nan 8.300 nan 0.000 0.445 63 A N 3.983 126.435 122.820 -0.613 0.000 2.459 63 A HA 0.958 5.278 4.320 0.000 0.000 0.296 63 A C -1.741 175.387 177.584 -0.760 0.000 1.039 63 A CA -0.002 51.751 52.037 -0.474 0.000 0.698 63 A CB 1.118 20.115 19.000 -0.005 0.000 1.261 63 A HN 1.719 nan 8.150 nan 0.000 0.405 64 A N 0.683 123.065 122.820 -0.731 0.000 2.475 64 A HA 0.993 5.313 4.320 0.000 0.000 0.281 64 A C -0.600 176.634 177.584 -0.583 0.000 1.263 64 A CA -0.135 51.507 52.037 -0.659 0.000 0.776 64 A CB 1.238 19.857 19.000 -0.634 0.000 1.347 64 A HN 2.316 nan 8.150 nan 0.000 0.443 65 V N -3.555 116.165 119.914 -0.323 0.000 3.077 65 V HA 0.947 5.067 4.120 0.000 0.000 0.299 65 V C 0.077 176.323 176.094 0.254 0.000 1.276 65 V CA 0.068 62.331 62.300 -0.061 0.000 0.993 65 V CB 0.774 32.587 31.823 -0.016 0.000 1.076 65 V HN 2.798 nan 8.190 nan 0.000 0.434 66 G N 0.632 109.657 108.800 0.375 0.000 2.265 66 G HA2 0.517 4.477 3.960 0.000 0.000 0.246 66 G HA3 0.517 4.477 3.960 0.000 0.000 0.246 66 G C -0.272 174.791 174.900 0.272 0.000 1.299 66 G CA 0.190 45.465 45.100 0.291 0.000 1.117 66 G HN 1.853 nan 8.290 nan 0.000 0.485 67 K N -0.867 119.568 120.400 0.060 0.000 2.412 67 K HA 0.541 4.861 4.320 0.000 0.000 0.281 67 K C 0.903 177.271 176.600 -0.387 0.000 1.027 67 K CA 0.663 56.901 56.287 -0.082 0.000 0.989 67 K CB 0.244 32.660 32.500 -0.138 0.000 0.935 67 K HN 1.490 nan 8.250 nan 0.000 0.475 68 Y N 3.113 123.077 120.300 -0.561 0.000 2.014 68 Y HA -0.379 4.171 4.550 0.000 0.000 0.270 68 Y C 2.357 177.653 175.900 -1.006 0.000 1.145 68 Y CA 3.193 60.639 58.100 -1.090 0.000 1.106 68 Y CB -0.223 38.016 38.460 -0.368 0.000 0.968 68 Y HN 0.950 nan 8.280 nan 0.000 0.484 69 N N 0.573 118.939 118.700 -0.556 0.000 2.049 69 N HA -0.300 4.440 4.740 0.000 0.000 0.198 69 N C 1.646 176.835 175.510 -0.536 0.000 1.030 69 N CA 2.350 55.087 53.050 -0.522 0.000 0.870 69 N CB -1.127 37.204 38.487 -0.260 0.000 1.045 69 N HN 0.616 nan 8.380 nan 0.000 0.434 70 E N 0.359 120.228 120.200 -0.552 0.000 2.049 70 E HA -0.189 4.161 4.350 0.000 0.000 0.198 70 E C 1.939 178.381 176.600 -0.264 0.000 1.007 70 E CA 1.965 57.986 56.400 -0.631 0.000 0.809 70 E CB -0.375 28.760 29.700 -0.940 0.000 0.749 70 E HN 0.675 nan 8.360 nan 0.000 0.450 71 F N 0.950 120.873 119.950 -0.046 0.000 2.558 71 F HA 0.131 4.658 4.527 0.000 0.000 0.298 71 F C 1.938 177.801 175.800 0.106 0.000 1.119 71 F CA 0.786 58.865 58.000 0.133 0.000 1.451 71 F CB -0.632 38.472 39.000 0.174 0.000 1.091 71 F HN -0.112 nan 8.300 nan 0.000 0.563 72 E N 1.500 121.627 120.200 -0.122 0.000 2.038 72 E HA -0.217 4.133 4.350 0.000 0.000 0.195 72 E C 1.727 178.301 176.600 -0.043 0.000 1.000 72 E CA 1.974 58.279 56.400 -0.159 0.000 0.803 72 E CB -0.525 28.753 29.700 -0.703 0.000 0.750 72 E HN 0.393 nan 8.360 nan 0.000 0.448 73 N N 0.033 118.704 118.700 -0.047 0.000 2.002 73 N HA -0.180 4.560 4.740 0.000 0.000 0.199 73 N C 1.783 177.371 175.510 0.129 0.000 1.060 73 N CA 1.874 54.951 53.050 0.045 0.000 0.867 73 N CB -0.648 37.914 38.487 0.125 0.000 1.069 73 N HN 0.157 nan 8.380 nan 0.000 0.430 74 L N 0.511 121.906 121.223 0.286 0.000 2.211 74 L HA -0.259 4.081 4.340 0.000 0.000 0.216 74 L C 2.577 179.658 176.870 0.351 0.000 1.092 74 L CA 1.111 56.218 54.840 0.444 0.000 0.767 74 L CB -0.367 42.063 42.059 0.618 0.000 0.894 74 L HN 0.252 nan 8.230 nan 0.000 0.437 75 R N 0.436 120.970 120.500 0.057 0.000 2.070 75 R HA -0.110 4.230 4.340 0.000 0.000 0.227 75 R C 2.434 178.561 176.300 -0.287 0.000 1.147 75 R CA 1.465 57.231 56.100 -0.558 0.000 0.924 75 R CB -0.239 29.815 30.300 -0.410 0.000 0.827 75 R HN 0.302 nan 8.270 nan 0.000 0.431 76 R N 0.258 120.672 120.500 -0.143 0.000 2.143 76 R HA -0.200 4.140 4.340 0.000 0.000 0.239 76 R C 2.339 178.597 176.300 -0.071 0.000 1.126 76 R CA 1.869 57.912 56.100 -0.095 0.000 0.927 76 R CB -0.961 29.304 30.300 -0.059 0.000 0.860 76 R HN 0.362 nan 8.270 nan 0.000 0.433 77 A N 0.922 123.720 122.820 -0.037 0.000 1.985 77 A HA -0.239 4.081 4.320 0.000 0.000 0.223 77 A C 2.401 179.929 177.584 -0.093 0.000 1.189 77 A CA 2.277 54.285 52.037 -0.049 0.000 0.658 77 A CB -1.368 17.613 19.000 -0.031 0.000 0.820 77 A HN 0.602 nan 8.150 nan 0.000 0.464 78 G N -0.223 108.517 108.800 -0.100 0.000 2.424 78 G HA2 -0.097 3.863 3.960 0.000 0.000 0.214 78 G HA3 -0.097 3.863 3.960 0.000 0.000 0.214 78 G C 1.405 176.275 174.900 -0.049 0.000 1.202 78 G CA 0.877 45.914 45.100 -0.106 0.000 0.793 78 G HN 0.369 nan 8.290 nan 0.000 0.534 79 I N 1.016 121.543 120.570 -0.071 0.000 2.182 79 I HA -0.206 3.964 4.170 0.000 0.000 0.248 79 I C 2.827 178.930 176.117 -0.024 0.000 1.073 79 I CA 1.064 62.339 61.300 -0.042 0.000 1.335 79 I CB -1.192 36.767 38.000 -0.068 0.000 1.031 79 I HN 0.041 nan 8.210 nan 0.000 0.420 80 V N 0.176 120.068 119.914 -0.036 0.000 2.256 80 V HA -0.270 3.850 4.120 0.000 0.000 0.240 80 V C 2.522 178.591 176.094 -0.041 0.000 1.036 80 V CA 2.004 64.283 62.300 -0.035 0.000 1.008 80 V CB -0.946 30.858 31.823 -0.031 0.000 0.648 80 V HN 0.407 nan 8.190 nan 0.000 0.453 81 H N 0.484 119.481 119.070 -0.122 0.000 2.496 81 H HA -0.189 4.367 4.556 0.000 0.000 0.296 81 H C 1.925 177.162 175.328 -0.152 0.000 1.107 81 H CA 1.781 57.748 56.048 -0.135 0.000 1.263 81 H CB -0.063 29.588 29.762 -0.184 0.000 1.369 81 H HN 0.417 nan 8.280 nan 0.000 0.541 82 A N -0.035 122.661 122.820 -0.207 0.000 1.850 82 A HA -0.085 4.235 4.320 0.000 0.000 0.212 82 A C 2.210 179.534 177.584 -0.434 0.000 1.208 82 A CA 1.126 52.916 52.037 -0.410 0.000 0.609 82 A CB -0.371 18.395 19.000 -0.390 0.000 0.860 82 A HN 0.447 nan 8.150 nan 0.000 0.448 83 D N -0.351 119.949 120.400 -0.166 0.000 2.126 83 D HA -0.194 4.446 4.640 0.000 0.000 0.190 83 D C 1.996 178.290 176.300 -0.011 0.000 1.001 83 D CA 1.387 55.401 54.000 0.023 0.000 0.841 83 D CB -0.314 40.511 40.800 0.042 0.000 0.949 83 D HN 0.177 nan 8.370 nan 0.000 0.446 84 M N 0.441 119.995 119.600 -0.076 0.000 2.226 84 M HA -0.216 4.264 4.480 0.000 0.000 0.257 84 M C 2.284 178.572 176.300 -0.021 0.000 1.070 84 M CA 1.642 56.911 55.300 -0.052 0.000 1.087 84 M CB -0.975 31.555 32.600 -0.117 0.000 1.278 84 M HN 0.026 nan 8.290 nan 0.000 0.426 85 R N -0.881 119.539 120.500 -0.134 0.000 2.105 85 R HA -0.131 4.209 4.340 0.000 0.000 0.239 85 R C 2.304 178.651 176.300 0.079 0.000 1.135 85 R CA 1.379 57.475 56.100 -0.006 0.000 0.967 85 R CB -0.889 29.305 30.300 -0.177 0.000 0.861 85 R HN 0.603 nan 8.270 nan 0.000 0.442 86 G N 0.114 108.908 108.800 -0.010 0.000 2.446 86 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 86 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 86 G C 1.222 176.221 174.900 0.165 0.000 1.168 86 G CA 0.805 45.981 45.100 0.127 0.000 0.771 86 G HN 0.332 nan 8.290 nan 0.000 0.551 87 Y N 1.383 121.700 120.300 0.029 0.000 2.163 87 Y HA -0.072 4.478 4.550 0.000 0.000 0.288 87 Y C 3.197 179.069 175.900 -0.046 0.000 1.136 87 Y CA 1.801 59.901 58.100 -0.001 0.000 1.147 87 Y CB -0.516 37.932 38.460 -0.021 0.000 0.987 87 Y HN 0.239 nan 8.280 nan 0.000 0.509 88 S N -1.327 114.342 115.700 -0.052 0.000 2.382 88 S HA -0.145 4.325 4.470 0.000 0.000 0.228 88 S C 1.042 175.368 174.600 -0.456 0.000 1.027 88 S CA 1.690 59.702 58.200 -0.313 0.000 0.991 88 S CB -0.267 62.715 63.200 -0.362 0.000 0.823 88 S HN 0.545 nan 8.310 nan 0.000 0.469 89 Y N -0.265 119.984 120.300 -0.084 0.000 2.954 89 Y HA 0.531 5.081 4.550 0.000 0.000 0.144 89 Y C -0.071 175.793 175.900 -0.059 0.000 0.882 89 Y CA -0.471 57.586 58.100 -0.071 0.000 1.796 89 Y CB 0.307 38.734 38.460 -0.055 0.000 1.228 89 Y HN 0.124 nan 8.280 nan 0.000 0.369 90 D N -1.190 119.323 120.400 0.187 0.000 2.937 90 D HA 0.257 4.897 4.640 0.000 0.000 0.215 90 D C 0.004 176.377 176.300 0.122 0.000 1.274 90 D CA -0.524 53.540 54.000 0.106 0.000 0.869 90 D CB 1.405 42.249 40.800 0.073 0.000 1.675 90 D HN 0.235 nan 8.370 nan 0.000 0.538 91 R N 1.812 122.409 120.500 0.162 0.000 2.153 91 R HA -0.246 4.094 4.340 0.000 0.000 0.252 91 R C 2.156 178.583 176.300 0.212 0.000 1.158 91 R CA 2.086 58.353 56.100 0.277 0.000 0.975 91 R CB -0.730 29.706 30.300 0.227 0.000 0.871 91 R HN 0.487 nan 8.270 nan 0.000 0.450 92 R N 1.924 122.494 120.500 0.117 0.000 2.261 92 R HA -0.147 4.193 4.340 0.000 0.000 0.236 92 R C 1.338 177.667 176.300 0.049 0.000 1.141 92 R CA 2.061 58.207 56.100 0.077 0.000 1.001 92 R CB -1.000 29.327 30.300 0.046 0.000 0.866 92 R HN 0.452 nan 8.270 nan 0.000 0.468 93 D N -0.647 119.769 120.400 0.026 0.000 2.369 93 D HA 0.107 4.747 4.640 0.000 0.000 0.211 93 D C -0.442 175.817 176.300 -0.068 0.000 1.077 93 D CA 0.068 54.039 54.000 -0.047 0.000 0.842 93 D CB 0.645 41.364 40.800 -0.135 0.000 0.947 93 D HN 0.224 nan 8.370 nan 0.000 0.509 94 V N 2.752 122.646 119.914 -0.032 0.000 2.415 94 V HA 0.088 4.208 4.120 0.000 0.000 0.267 94 V C 1.083 177.166 176.094 -0.019 0.000 1.042 94 V CA 0.167 62.393 62.300 -0.124 0.000 1.000 94 V CB 0.569 32.175 31.823 -0.362 0.000 1.015 94 V HN 0.189 nan 8.190 nan 0.000 0.478 95 T N 2.132 116.667 114.554 -0.031 0.000 2.876 95 T HA 0.597 4.947 4.350 0.000 0.000 0.277 95 T C 1.216 175.935 174.700 0.033 0.000 0.997 95 T CA 0.077 62.189 62.100 0.021 0.000 0.966 95 T CB 1.787 70.657 68.868 0.005 0.000 1.312 95 T HN 0.500 nan 8.240 nan 0.000 0.598 96 G N -0.597 108.238 108.800 0.059 0.000 2.510 96 G HA2 0.006 3.966 3.960 0.000 0.000 0.212 96 G HA3 0.006 3.966 3.960 0.000 0.000 0.212 96 G C 1.572 176.364 174.900 -0.180 0.000 1.151 96 G CA 0.363 45.495 45.100 0.054 0.000 0.817 96 G HN 0.771 nan 8.290 nan 0.000 0.534 97 R N 0.992 121.373 120.500 -0.199 0.000 2.103 97 R HA -0.101 4.239 4.340 0.000 0.000 0.242 97 R C 2.592 178.745 176.300 -0.246 0.000 1.142 97 R CA 2.114 57.998 56.100 -0.360 0.000 0.960 97 R CB -0.421 29.819 30.300 -0.099 0.000 0.858 97 R HN 0.292 nan 8.270 nan 0.000 0.439 98 S N 0.519 116.149 115.700 -0.116 0.000 2.354 98 S HA -0.155 4.315 4.470 0.000 0.000 0.219 98 S C 1.765 176.334 174.600 -0.052 0.000 1.035 98 S CA 1.690 59.861 58.200 -0.047 0.000 1.037 98 S CB -0.336 62.864 63.200 0.000 0.000 0.956 98 S HN 0.265 nan 8.310 nan 0.000 0.428 99 L N 1.293 122.505 121.223 -0.017 0.000 2.265 99 L HA -0.052 4.288 4.340 0.000 0.000 0.215 99 L C 2.401 179.305 176.870 0.057 0.000 1.117 99 L CA 0.928 55.766 54.840 -0.003 0.000 0.782 99 L CB -0.734 41.402 42.059 0.129 0.000 0.914 99 L HN 0.283 nan 8.230 nan 0.000 0.441 100 A N 0.456 123.220 122.820 -0.094 0.000 1.821 100 A HA -0.221 4.099 4.320 0.000 0.000 0.215 100 A C 2.140 179.695 177.584 -0.048 0.000 1.216 100 A CA 1.863 53.808 52.037 -0.154 0.000 0.615 100 A CB -0.790 17.774 19.000 -0.726 0.000 0.862 100 A HN 0.419 nan 8.150 nan 0.000 0.450 101 N N 0.422 119.047 118.700 -0.126 0.000 2.036 101 N HA -0.294 4.446 4.740 0.000 0.000 0.199 101 N C 1.971 177.427 175.510 -0.089 0.000 1.036 101 N CA 1.969 54.969 53.050 -0.083 0.000 0.870 101 N CB -0.830 37.603 38.487 -0.089 0.000 1.055 101 N HN 0.524 nan 8.380 nan 0.000 0.436 102 A N 1.121 123.836 122.820 -0.175 0.000 1.859 102 A HA -0.263 4.057 4.320 0.000 0.000 0.218 102 A C 2.102 179.567 177.584 -0.197 0.000 1.242 102 A CA 1.999 53.846 52.037 -0.316 0.000 0.661 102 A CB -1.596 17.017 19.000 -0.645 0.000 0.842 102 A HN 0.459 nan 8.150 nan 0.000 0.455 103 Y N -0.299 119.939 120.300 -0.103 0.000 2.096 103 Y HA -0.273 4.277 4.550 0.000 0.000 0.278 103 Y C 3.001 178.883 175.900 -0.031 0.000 1.192 103 Y CA 1.475 59.558 58.100 -0.028 0.000 1.143 103 Y CB -0.518 37.965 38.460 0.038 0.000 0.963 103 Y HN 0.421 nan 8.280 nan 0.000 0.505 104 A N -0.087 122.808 122.820 0.125 0.000 1.859 104 A HA -0.373 3.947 4.320 0.000 0.000 0.217 104 A C 2.164 179.756 177.584 0.012 0.000 1.198 104 A CA 2.269 54.333 52.037 0.046 0.000 0.629 104 A CB -1.120 17.888 19.000 0.013 0.000 0.830 104 A HN 0.586 nan 8.150 nan 0.000 0.446 105 Q N -1.151 118.640 119.800 -0.016 0.000 2.061 105 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 105 Q C 2.156 178.140 176.000 -0.026 0.000 0.984 105 Q CA 2.292 58.077 55.803 -0.031 0.000 0.846 105 Q CB -0.350 28.354 28.738 -0.057 0.000 0.902 105 Q HN 0.667 nan 8.270 nan 0.000 0.421 106 T N 1.627 116.163 114.554 -0.031 0.000 2.622 106 T HA -0.168 4.182 4.350 0.000 0.000 0.266 106 T C 1.891 176.578 174.700 -0.023 0.000 1.047 106 T CA 1.522 63.601 62.100 -0.035 0.000 1.159 106 T CB -0.332 68.521 68.868 -0.025 0.000 0.863 106 T HN 0.244 nan 8.240 nan 0.000 0.422 107 L N 0.628 121.870 121.223 0.031 0.000 2.017 107 L HA -0.027 4.313 4.340 0.000 0.000 0.208 107 L C 3.100 180.001 176.870 0.051 0.000 1.073 107 L CA 1.441 56.304 54.840 0.038 0.000 0.745 107 L CB -1.207 40.903 42.059 0.085 0.000 0.894 107 L HN 0.394 nan 8.230 nan 0.000 0.432 108 G N -0.682 108.132 108.800 0.023 0.000 2.507 108 G HA2 -0.282 3.678 3.960 0.000 0.000 0.221 108 G HA3 -0.282 3.678 3.960 0.000 0.000 0.221 108 G C 1.537 176.489 174.900 0.086 0.000 1.119 108 G CA 1.612 46.732 45.100 0.033 0.000 0.751 108 G HN 0.354 nan 8.290 nan 0.000 0.574 109 T N 0.896 115.473 114.554 0.039 0.000 2.852 109 T HA 0.085 4.435 4.350 0.000 0.000 0.256 109 T C 2.411 177.125 174.700 0.023 0.000 1.038 109 T CA 0.659 62.774 62.100 0.024 0.000 1.141 109 T CB -0.096 68.764 68.868 -0.014 0.000 0.869 109 T HN 0.247 nan 8.240 nan 0.000 0.439 110 I N 0.730 121.291 120.570 -0.015 0.000 2.118 110 I HA -0.218 3.952 4.170 0.000 0.000 0.241 110 I C 2.153 178.295 176.117 0.043 0.000 1.070 110 I CA 1.540 62.801 61.300 -0.065 0.000 1.327 110 I CB -0.458 37.393 38.000 -0.248 0.000 1.034 110 I HN 0.104 nan 8.210 nan 0.000 0.405 111 F N 1.901 121.843 119.950 -0.014 0.000 2.027 111 F HA -0.339 4.188 4.527 0.000 0.000 0.297 111 F C 2.729 178.546 175.800 0.029 0.000 1.129 111 F CA 2.567 60.592 58.000 0.042 0.000 1.195 111 F CB -0.909 38.112 39.000 0.035 0.000 0.960 111 F HN 0.030 nan 8.300 nan 0.000 0.485 112 T N -0.593 114.017 114.554 0.094 0.000 2.720 112 T HA -0.194 4.156 4.350 0.000 0.000 0.268 112 T C 1.699 176.365 174.700 -0.056 0.000 1.037 112 T CA 2.008 64.106 62.100 -0.003 0.000 1.144 112 T CB -0.291 68.612 68.868 0.059 0.000 0.864 112 T HN 0.424 nan 8.240 nan 0.000 0.444 113 E N -0.081 120.098 120.200 -0.036 0.000 2.228 113 E HA 0.152 4.502 4.350 0.000 0.000 0.197 113 E C 0.881 177.456 176.600 -0.042 0.000 0.909 113 E CA -0.300 56.078 56.400 -0.038 0.000 0.911 113 E CB 0.142 29.828 29.700 -0.023 0.000 0.887 113 E HN 0.197 nan 8.360 nan 0.000 0.481 114 Q N 2.052 121.830 119.800 -0.037 0.000 2.394 114 Q HA -0.071 4.269 4.340 0.000 0.000 0.303 114 Q C -1.674 174.317 176.000 -0.014 0.000 1.117 114 Q CA -0.229 55.565 55.803 -0.015 0.000 0.966 114 Q CB 0.514 29.253 28.738 0.003 0.000 1.275 114 Q HN -0.020 nan 8.270 nan 0.000 0.429 115 P HA -0.139 nan 4.420 nan 0.000 0.222 115 P C -0.629 176.672 177.300 0.001 0.000 1.147 115 P CA 1.365 64.464 63.100 -0.002 0.000 0.790 115 P CB 0.377 32.082 31.700 0.009 0.000 0.780 116 K N 0.458 120.879 120.400 0.035 0.000 2.565 116 K HA 0.324 4.644 4.320 0.000 0.000 0.249 116 K C -2.768 173.907 176.600 0.126 0.000 0.958 116 K CA -2.414 53.905 56.287 0.054 0.000 0.806 116 K CB 2.560 35.097 32.500 0.062 0.000 1.194 116 K HN -0.213 nan 8.250 nan 0.000 0.434 117 P HA -0.075 nan 4.420 nan 0.000 0.271 117 P C -0.882 176.660 177.300 0.403 0.000 1.238 117 P CA -0.091 63.160 63.100 0.252 0.000 0.794 117 P CB 0.385 32.252 31.700 0.278 0.000 0.959 118 Y N 0.011 120.449 120.300 0.231 0.000 2.350 118 Y HA 0.159 4.709 4.550 0.000 0.000 0.340 118 Y C 1.071 177.088 175.900 0.195 0.000 1.006 118 Y CA -0.524 57.686 58.100 0.183 0.000 1.166 118 Y CB 0.271 38.845 38.460 0.191 0.000 1.168 118 Y HN 0.354 nan 8.280 nan 0.000 0.502 119 E N 3.475 123.764 120.200 0.148 0.000 1.852 119 E HA 0.337 4.687 4.350 0.000 0.000 0.276 119 E C -0.988 175.693 176.600 0.136 0.000 1.163 119 E CA -0.067 56.388 56.400 0.092 0.000 1.117 119 E CB 0.148 29.862 29.700 0.023 0.000 1.124 119 E HN 0.227 nan 8.360 nan 0.000 0.458 120 V N 1.087 121.139 119.914 0.231 0.000 3.087 120 V HA 0.648 4.768 4.120 0.000 0.000 0.306 120 V C -0.395 175.842 176.094 0.239 0.000 1.187 120 V CA -0.848 61.610 62.300 0.263 0.000 0.999 120 V CB 2.111 34.135 31.823 0.335 0.000 1.049 120 V HN 0.449 nan 8.190 nan 0.000 0.431 121 E N 2.730 123.021 120.200 0.152 0.000 2.263 121 E HA 0.841 5.191 4.350 0.000 0.000 0.268 121 E C -1.448 175.126 176.600 -0.044 0.000 0.884 121 E CA -0.414 56.034 56.400 0.081 0.000 0.766 121 E CB 2.084 31.827 29.700 0.071 0.000 1.196 121 E HN 0.680 nan 8.360 nan 0.000 0.416 122 I N 0.582 121.088 120.570 -0.106 0.000 2.689 122 I HA 0.637 4.807 4.170 0.000 0.000 0.299 122 I C -0.550 175.414 176.117 -0.255 0.000 1.059 122 I CA -1.178 59.941 61.300 -0.301 0.000 1.055 122 I CB 2.307 40.060 38.000 -0.413 0.000 1.243 122 I HN 0.689 nan 8.210 nan 0.000 0.425 123 C N 6.227 125.320 119.300 -0.344 0.000 2.364 123 C HA 0.725 5.185 4.460 0.000 0.000 0.324 123 C C -0.620 174.333 174.990 -0.062 0.000 1.234 123 C CA -0.284 58.660 59.018 -0.122 0.000 1.417 123 C CB 0.642 28.372 27.740 -0.018 0.000 2.101 123 C HN 0.533 nan 8.230 nan 0.000 0.466 124 V N 5.788 125.770 119.914 0.113 0.000 2.417 124 V HA 0.808 4.928 4.120 0.000 0.000 0.291 124 V C 0.427 176.720 176.094 0.332 0.000 1.024 124 V CA -0.052 62.402 62.300 0.256 0.000 0.861 124 V CB 1.385 33.375 31.823 0.279 0.000 0.985 124 V HN 1.118 nan 8.190 nan 0.000 0.436 125 A N 3.792 126.837 122.820 0.376 0.000 2.356 125 A HA 0.911 5.231 4.320 0.000 0.000 0.310 125 A C -0.255 177.515 177.584 0.311 0.000 1.075 125 A CA -0.214 52.023 52.037 0.333 0.000 0.746 125 A CB 1.600 20.812 19.000 0.353 0.000 1.221 125 A HN 1.030 nan 8.150 nan 0.000 0.443 126 E N 0.941 121.279 120.200 0.231 0.000 2.199 126 E HA 0.594 4.944 4.350 0.000 0.000 0.265 126 E C -1.397 175.275 176.600 0.119 0.000 0.882 126 E CA -0.727 55.789 56.400 0.192 0.000 0.759 126 E CB 1.758 31.570 29.700 0.187 0.000 1.148 126 E HN 1.047 nan 8.360 nan 0.000 0.412 127 V N 2.957 122.933 119.914 0.104 0.000 2.294 127 V HA 0.595 4.715 4.120 0.000 0.000 0.272 127 V C 1.289 177.402 176.094 0.033 0.000 1.027 127 V CA -0.418 61.905 62.300 0.038 0.000 0.823 127 V CB 0.719 32.554 31.823 0.021 0.000 1.030 127 V HN 1.187 nan 8.190 nan 0.000 0.457 128 G N 4.053 112.863 108.800 0.017 0.000 3.455 128 G HA2 0.111 4.071 3.960 0.000 0.000 0.225 128 G HA3 0.111 4.071 3.960 0.000 0.000 0.225 128 G C 0.810 175.722 174.900 0.019 0.000 1.138 128 G CA 0.474 45.584 45.100 0.017 0.000 0.883 128 G HN 1.211 nan 8.290 nan 0.000 0.527 129 R N -0.239 120.275 120.500 0.023 0.000 3.495 129 R HA 0.442 4.782 4.340 0.000 0.000 0.243 129 R C 1.599 177.905 176.300 0.009 0.000 0.964 129 R CA 1.614 57.727 56.100 0.021 0.000 1.135 129 R CB -0.877 29.435 30.300 0.020 0.000 0.939 129 R HN 2.256 nan 8.270 nan 0.000 0.467 130 V N -1.056 118.862 119.914 0.007 0.000 2.838 130 V HA 0.558 4.678 4.120 0.000 0.000 0.356 130 V C 1.105 177.198 176.094 -0.003 0.000 1.302 130 V CA 1.143 63.443 62.300 0.001 0.000 1.495 130 V CB -0.367 31.458 31.823 0.003 0.000 1.505 130 V HN 1.373 nan 8.190 nan 0.000 0.574 131 G N 0.046 108.842 108.800 -0.005 0.000 4.371 131 G HA2 0.206 4.166 3.960 0.000 0.000 0.160 131 G HA3 0.206 4.166 3.960 0.000 0.000 0.160 131 G C 0.729 175.623 174.900 -0.009 0.000 1.271 131 G CA 0.713 45.809 45.100 -0.007 0.000 0.982 131 G HN 1.443 nan 8.290 nan 0.000 0.318 132 S N 2.304 118.001 115.700 -0.006 0.000 2.537 132 S HA 0.242 4.712 4.470 0.000 0.000 0.280 132 S C -1.119 173.473 174.600 -0.013 0.000 1.335 132 S CA 0.635 58.831 58.200 -0.007 0.000 1.025 132 S CB 0.824 64.022 63.200 -0.004 0.000 0.836 132 S HN 0.437 nan 8.310 nan 0.000 0.523 133 P HA 0.245 nan 4.420 nan 0.000 0.249 133 P C -0.181 177.106 177.300 -0.021 0.000 1.593 133 P CA -0.137 62.953 63.100 -0.017 0.000 0.896 133 P CB -0.727 30.966 31.700 -0.013 0.000 1.581 134 K N 0.331 120.719 120.400 -0.021 0.000 2.201 134 K HA 0.633 4.953 4.320 0.000 0.000 0.278 134 K C 0.240 176.818 176.600 -0.037 0.000 1.027 134 K CA -0.466 55.807 56.287 -0.023 0.000 0.909 134 K CB 0.691 33.183 32.500 -0.012 0.000 1.062 134 K HN 0.262 nan 8.250 nan 0.000 0.465 135 A N 4.775 127.567 122.820 -0.046 0.000 2.366 135 A HA 0.599 4.919 4.320 0.000 0.000 0.272 135 A C -1.651 175.888 177.584 -0.076 0.000 1.135 135 A CA -1.308 50.688 52.037 -0.067 0.000 0.804 135 A CB -0.378 18.580 19.000 -0.069 0.000 1.064 135 A HN 0.785 nan 8.150 nan 0.000 0.499 136 P HA -0.004 nan 4.420 nan 0.000 0.271 136 P C -0.635 176.608 177.300 -0.096 0.000 1.197 136 P CA 0.350 63.401 63.100 -0.081 0.000 0.777 136 P CB 0.412 32.043 31.700 -0.115 0.000 0.827 137 Q N 0.552 120.315 119.800 -0.061 0.000 2.394 137 Q HA 0.643 4.983 4.340 0.000 0.000 0.273 137 Q C -1.761 174.175 176.000 -0.106 0.000 1.089 137 Q CA -0.715 55.020 55.803 -0.114 0.000 0.812 137 Q CB 1.308 30.017 28.738 -0.047 0.000 1.353 137 Q HN 0.250 nan 8.270 nan 0.000 0.438 138 L N 3.214 124.287 121.223 -0.251 0.000 2.381 138 L HA 0.581 4.921 4.340 0.000 0.000 0.268 138 L C -1.589 175.062 176.870 -0.365 0.000 0.997 138 L CA -0.373 54.361 54.840 -0.177 0.000 0.818 138 L CB 1.820 43.791 42.059 -0.147 0.000 1.310 138 L HN 0.709 nan 8.230 nan 0.000 0.416 139 Y N 1.620 121.930 120.300 0.016 0.000 2.442 139 Y HA 0.805 5.355 4.550 0.000 0.000 0.344 139 Y C 0.440 176.339 175.900 -0.003 0.000 0.976 139 Y CA -0.713 57.396 58.100 0.015 0.000 1.040 139 Y CB 1.681 40.167 38.460 0.043 0.000 1.228 139 Y HN 0.539 nan 8.280 nan 0.000 0.451 140 R N 2.361 122.939 120.500 0.129 0.000 2.599 140 R HA 0.891 5.231 4.340 0.000 0.000 0.295 140 R C -1.857 174.477 176.300 0.055 0.000 0.963 140 R CA -0.703 55.430 56.100 0.055 0.000 0.883 140 R CB 0.880 31.192 30.300 0.021 0.000 1.171 140 R HN 0.659 nan 8.270 nan 0.000 0.450 141 I N 1.345 121.922 120.570 0.012 0.000 2.499 141 I HA 0.441 4.611 4.170 0.000 0.000 0.288 141 I C 0.779 176.890 176.117 -0.009 0.000 1.048 141 I CA -0.721 60.581 61.300 0.004 0.000 1.062 141 I CB 2.342 40.353 38.000 0.018 0.000 1.238 141 I HN 0.793 nan 8.210 nan 0.000 0.426 142 T N 1.385 115.909 114.554 -0.051 0.000 2.899 142 T HA 0.266 4.616 4.350 0.000 0.000 0.284 142 T C 1.303 175.925 174.700 -0.130 0.000 1.004 142 T CA -0.307 61.749 62.100 -0.074 0.000 1.043 142 T CB 0.523 69.251 68.868 -0.234 0.000 1.013 142 T HN 0.620 nan 8.240 nan 0.000 0.518 143 Y N 0.865 121.165 120.300 -0.000 0.000 2.332 143 Y HA -0.152 4.398 4.550 0.000 0.000 0.283 143 Y C 1.456 177.310 175.900 -0.077 0.000 1.186 143 Y CA 1.470 59.601 58.100 0.052 0.000 1.266 143 Y CB -1.012 37.513 38.460 0.108 0.000 0.973 143 Y HN 0.720 nan 8.280 nan 0.000 0.548 144 D N -0.503 119.332 120.400 -0.943 0.000 2.440 144 D HA 0.195 4.835 4.640 0.000 0.000 0.216 144 D C 1.327 177.328 176.300 -0.498 0.000 1.150 144 D CA 0.261 53.627 54.000 -1.057 0.000 0.832 144 D CB -0.030 39.719 40.800 -1.752 0.000 0.992 144 D HN 0.517 nan 8.370 nan 0.000 0.502 145 G N 0.234 108.862 108.800 -0.286 0.000 2.303 145 G HA2 -0.173 3.787 3.960 0.000 0.000 0.260 145 G HA3 -0.173 3.787 3.960 0.000 0.000 0.260 145 G C -0.295 174.524 174.900 -0.136 0.000 1.106 145 G CA 0.067 45.082 45.100 -0.141 0.000 0.900 145 G HN 0.352 nan 8.290 nan 0.000 0.495 146 S N 0.418 116.027 115.700 -0.152 0.000 2.482 146 S HA 0.844 5.314 4.470 0.000 0.000 0.303 146 S C 0.169 174.745 174.600 -0.039 0.000 1.091 146 S CA -0.694 57.442 58.200 -0.106 0.000 1.057 146 S CB 2.001 65.110 63.200 -0.152 0.000 1.031 146 S HN 0.975 nan 8.310 nan 0.000 0.485 147 I N 0.515 121.087 120.570 0.002 0.000 2.689 147 I HA 0.866 5.036 4.170 0.000 0.000 0.299 147 I C -0.673 175.483 176.117 0.065 0.000 1.059 147 I CA -1.401 59.937 61.300 0.064 0.000 1.055 147 I CB 0.862 38.934 38.000 0.121 0.000 1.243 147 I HN 0.468 nan 8.210 nan 0.000 0.425 148 V N 0.535 120.496 119.914 0.078 0.000 2.808 148 V HA 0.561 4.681 4.120 0.000 0.000 0.308 148 V C -0.902 175.161 176.094 -0.050 0.000 1.099 148 V CA -0.656 61.656 62.300 0.020 0.000 0.920 148 V CB 2.017 33.838 31.823 -0.004 0.000 1.014 148 V HN 0.839 nan 8.190 nan 0.000 0.425 149 D N 1.565 121.891 120.400 -0.124 0.000 2.468 149 D HA 0.285 4.925 4.640 0.000 0.000 0.218 149 D C -0.281 175.861 176.300 -0.264 0.000 1.155 149 D CA -0.092 53.712 54.000 -0.326 0.000 0.924 149 D CB 1.737 42.399 40.800 -0.229 0.000 1.029 149 D HN 0.691 nan 8.370 nan 0.000 0.515 150 E N 1.243 121.277 120.200 -0.275 0.000 2.130 150 E HA 0.086 4.436 4.350 0.000 0.000 0.284 150 E C 0.638 177.084 176.600 -0.256 0.000 1.018 150 E CA -0.238 56.046 56.400 -0.192 0.000 0.817 150 E CB 1.207 30.845 29.700 -0.103 0.000 1.078 150 E HN 0.274 nan 8.360 nan 0.000 0.396 151 Q N 2.585 122.196 119.800 -0.314 0.000 2.402 151 Q HA -0.005 4.335 4.340 0.000 0.000 0.206 151 Q C 0.629 176.364 176.000 -0.442 0.000 0.919 151 Q CA 0.433 55.996 55.803 -0.399 0.000 0.923 151 Q CB 0.415 28.865 28.738 -0.480 0.000 1.048 151 Q HN 0.620 nan 8.270 nan 0.000 0.515 152 H N -0.827 118.159 119.070 -0.141 0.000 2.296 152 H HA 0.199 4.755 4.556 0.000 0.000 0.328 152 H C 0.110 175.056 175.328 -0.637 0.000 1.162 152 H CA 0.673 56.562 56.048 -0.265 0.000 1.717 152 H CB 0.228 30.119 29.762 0.214 0.000 1.514 152 H HN -0.058 nan 8.280 nan 0.000 0.621 153 F N -0.899 119.110 119.950 0.097 0.000 2.629 153 F HA 0.554 5.081 4.527 0.000 0.000 0.316 153 F C -0.569 175.224 175.800 -0.012 0.000 1.081 153 F CA -1.073 56.934 58.000 0.012 0.000 0.954 153 F CB 1.681 40.683 39.000 0.003 0.000 1.337 153 F HN -0.216 nan 8.300 nan 0.000 0.474 154 V N 1.436 121.437 119.914 0.145 0.000 2.932 154 V HA 0.738 4.858 4.120 0.000 0.000 0.307 154 V C -1.243 174.882 176.094 0.051 0.000 1.147 154 V CA -0.825 61.517 62.300 0.071 0.000 0.951 154 V CB 2.259 34.093 31.823 0.018 0.000 1.031 154 V HN 0.591 nan 8.190 nan 0.000 0.426 155 V N 5.052 124.989 119.914 0.037 0.000 2.709 155 V HA 0.766 4.886 4.120 0.000 0.000 0.308 155 V C -0.379 175.725 176.094 0.017 0.000 1.062 155 V CA -0.437 61.877 62.300 0.023 0.000 0.901 155 V CB 1.844 33.677 31.823 0.017 0.000 1.003 155 V HN 0.982 nan 8.190 nan 0.000 0.425 156 M N 2.476 122.083 119.600 0.011 0.000 2.520 156 M HA 0.914 5.394 4.480 0.000 0.000 0.280 156 M C -0.231 176.076 176.300 0.010 0.000 1.232 156 M CA -0.305 55.002 55.300 0.011 0.000 0.892 156 M CB 2.347 34.948 32.600 0.001 0.000 1.728 156 M HN 1.289 nan 8.290 nan 0.000 0.475 157 G N 0.214 109.025 108.800 0.019 0.000 2.629 157 G HA2 0.416 4.376 3.960 0.000 0.000 0.686 157 G HA3 0.416 4.376 3.960 0.000 0.000 0.686 157 G C 0.104 175.015 174.900 0.019 0.000 1.232 157 G CA -0.091 45.022 45.100 0.022 0.000 0.803 157 G HN 2.357 nan 8.290 nan 0.000 0.638 158 G N -0.382 108.430 108.800 0.020 0.000 2.632 158 G HA2 0.209 4.169 3.960 0.000 0.000 0.322 158 G HA3 0.209 4.169 3.960 0.000 0.000 0.322 158 G C 0.926 175.833 174.900 0.011 0.000 1.326 158 G CA 1.948 47.057 45.100 0.014 0.000 0.986 158 G HN 2.759 nan 8.290 nan 0.000 0.541 159 T N -2.246 112.312 114.554 0.008 0.000 2.781 159 T HA 0.575 4.925 4.350 0.000 0.000 0.305 159 T C 1.445 176.148 174.700 0.004 0.000 1.001 159 T CA 0.710 62.813 62.100 0.005 0.000 0.950 159 T CB 1.120 69.990 68.868 0.002 0.000 0.955 159 T HN 1.353 nan 8.240 nan 0.000 0.471 160 T N 0.493 115.051 114.554 0.007 0.000 2.812 160 T HA 0.004 4.354 4.350 0.000 0.000 0.264 160 T C 2.183 176.883 174.700 -0.001 0.000 1.042 160 T CA 1.197 63.301 62.100 0.005 0.000 1.140 160 T CB -1.064 67.811 68.868 0.012 0.000 0.870 160 T HN 0.763 nan 8.240 nan 0.000 0.445 161 E N 3.359 123.559 120.200 0.000 0.000 2.132 161 E HA -0.230 4.120 4.350 0.000 0.000 0.218 161 E C 0.608 177.201 176.600 -0.012 0.000 1.058 161 E CA 2.289 58.687 56.400 -0.004 0.000 0.882 161 E CB -2.725 26.974 29.700 -0.002 0.000 0.774 161 E HN 0.711 nan 8.360 nan 0.000 0.467 162 P HA -0.086 nan 4.420 nan 0.000 0.213 162 P C 1.828 179.113 177.300 -0.026 0.000 1.170 162 P CA 1.741 64.830 63.100 -0.018 0.000 0.893 162 P CB -0.308 31.383 31.700 -0.015 0.000 0.784 163 I N -0.138 120.418 120.570 -0.023 0.000 2.361 163 I HA -0.220 3.950 4.170 0.000 0.000 0.251 163 I C 2.693 178.787 176.117 -0.038 0.000 1.133 163 I CA 1.358 62.640 61.300 -0.030 0.000 1.413 163 I CB -1.098 36.891 38.000 -0.020 0.000 1.073 163 I HN -0.084 nan 8.210 nan 0.000 0.424 164 A N 1.683 124.486 122.820 -0.028 0.000 1.841 164 A HA -0.250 4.070 4.320 0.000 0.000 0.216 164 A C 2.537 180.092 177.584 -0.049 0.000 1.199 164 A CA 2.930 54.950 52.037 -0.028 0.000 0.621 164 A CB -1.434 17.558 19.000 -0.013 0.000 0.835 164 A HN 0.508 nan 8.150 nan 0.000 0.445 165 T N -1.745 112.783 114.554 -0.043 0.000 2.833 165 T HA 0.049 4.399 4.350 0.000 0.000 0.269 165 T C 1.795 176.451 174.700 -0.073 0.000 1.054 165 T CA 1.539 63.608 62.100 -0.052 0.000 1.135 165 T CB -0.660 68.185 68.868 -0.038 0.000 0.869 165 T HN 0.715 nan 8.240 nan 0.000 0.466 166 A N 0.728 123.506 122.820 -0.070 0.000 2.234 166 A HA 0.147 4.467 4.320 0.000 0.000 0.216 166 A C 2.263 179.774 177.584 -0.122 0.000 1.167 166 A CA 1.139 53.127 52.037 -0.081 0.000 0.698 166 A CB -0.636 18.325 19.000 -0.065 0.000 0.779 166 A HN 0.528 nan 8.150 nan 0.000 0.475 167 M N -2.250 117.260 119.600 -0.150 0.000 2.838 167 M HA 0.050 4.530 4.480 0.000 0.000 0.251 167 M C 2.598 178.732 176.300 -0.277 0.000 1.393 167 M CA 1.080 56.228 55.300 -0.253 0.000 1.196 167 M CB -0.812 31.632 32.600 -0.260 0.000 1.276 167 M HN 0.441 nan 8.290 nan 0.000 0.541 168 R N 1.632 122.025 120.500 -0.178 0.000 2.154 168 R HA -0.094 4.246 4.340 0.000 0.000 0.248 168 R C 1.203 177.413 176.300 -0.149 0.000 1.155 168 R CA 2.159 58.173 56.100 -0.143 0.000 0.979 168 R CB -2.159 28.092 30.300 -0.081 0.000 0.869 168 R HN 0.633 nan 8.270 nan 0.000 0.452 169 E N -0.637 119.480 120.200 -0.139 0.000 3.170 169 E HA 0.560 4.910 4.350 0.000 0.000 0.212 169 E C 0.301 176.817 176.600 -0.140 0.000 1.143 169 E CA 0.134 56.463 56.400 -0.118 0.000 1.139 169 E CB -0.022 29.628 29.700 -0.084 0.000 1.346 169 E HN 0.676 nan 8.360 nan 0.000 0.432 170 S N -2.252 113.333 115.700 -0.193 0.000 3.784 170 S HA 0.199 4.669 4.470 0.000 0.000 0.112 170 S C -0.052 174.374 174.600 -0.289 0.000 0.832 170 S CA 0.515 58.594 58.200 -0.201 0.000 1.313 170 S CB -1.201 61.885 63.200 -0.190 0.000 0.938 170 S HN 1.453 nan 8.310 nan 0.000 0.711 171 Y N 0.806 120.882 120.300 -0.374 0.000 2.342 171 Y HA 0.863 5.413 4.550 0.000 0.000 0.334 171 Y C 0.036 175.872 175.900 -0.106 0.000 1.067 171 Y CA -0.443 57.364 58.100 -0.489 0.000 1.128 171 Y CB 0.818 38.657 38.460 -1.035 0.000 1.200 171 Y HN 0.887 nan 8.280 nan 0.000 0.464 172 R N 1.710 122.271 120.500 0.101 0.000 2.564 172 R HA 0.822 5.162 4.340 0.000 0.000 0.284 172 R C -0.106 176.309 176.300 0.192 0.000 1.031 172 R CA -0.358 55.808 56.100 0.109 0.000 0.904 172 R CB 0.534 30.861 30.300 0.045 0.000 1.199 172 R HN 2.609 nan 8.270 nan 0.000 0.443 173 A N 0.447 123.350 122.820 0.138 0.000 2.409 173 A HA 0.464 4.784 4.320 0.000 0.000 0.246 173 A C 1.498 179.143 177.584 0.102 0.000 1.099 173 A CA 1.432 53.540 52.037 0.120 0.000 0.789 173 A CB -0.753 18.299 19.000 0.087 0.000 1.053 173 A HN 2.553 nan 8.150 nan 0.000 0.503 174 D N -1.402 119.051 120.400 0.089 0.000 2.997 174 D HA -0.175 4.465 4.640 0.000 0.000 0.226 174 D C 0.228 176.604 176.300 0.127 0.000 1.189 174 D CA 1.290 55.342 54.000 0.086 0.000 0.834 174 D CB -2.302 38.531 40.800 0.055 0.000 1.105 174 D HN 0.954 nan 8.370 nan 0.000 0.415 175 L N 0.424 121.746 121.223 0.165 0.000 2.559 175 L HA 0.300 4.640 4.340 0.000 0.000 0.274 175 L C 0.827 177.795 176.870 0.163 0.000 1.205 175 L CA 0.068 54.994 54.840 0.143 0.000 0.907 175 L CB 0.821 42.969 42.059 0.149 0.000 1.153 175 L HN 0.485 nan 8.230 nan 0.000 0.490 176 D N 3.033 123.482 120.400 0.082 0.000 2.419 176 D HA 0.022 4.662 4.640 0.000 0.000 0.236 176 D C 1.064 177.329 176.300 -0.057 0.000 1.165 176 D CA 0.575 54.616 54.000 0.067 0.000 0.882 176 D CB 1.235 42.050 40.800 0.025 0.000 1.201 176 D HN 0.383 nan 8.370 nan 0.000 0.443 177 L N 2.908 124.103 121.223 -0.047 0.000 1.994 177 L HA -0.076 4.264 4.340 0.000 0.000 0.208 177 L C 2.635 179.358 176.870 -0.244 0.000 1.071 177 L CA 2.901 57.557 54.840 -0.306 0.000 0.745 177 L CB -2.300 39.749 42.059 -0.017 0.000 0.892 177 L HN 0.786 nan 8.230 nan 0.000 0.431 178 E N -0.285 119.849 120.200 -0.109 0.000 2.118 178 E HA -0.043 4.307 4.350 0.000 0.000 0.195 178 E C 2.445 178.986 176.600 -0.098 0.000 0.992 178 E CA 2.481 58.829 56.400 -0.086 0.000 0.804 178 E CB -0.995 28.678 29.700 -0.044 0.000 0.741 178 E HN 1.256 nan 8.360 nan 0.000 0.458 179 A N 0.422 123.184 122.820 -0.097 0.000 1.930 179 A HA 0.439 4.759 4.320 0.000 0.000 0.215 179 A C 2.803 180.318 177.584 -0.114 0.000 1.176 179 A CA 1.787 53.774 52.037 -0.082 0.000 0.632 179 A CB -0.463 18.508 19.000 -0.048 0.000 0.819 179 A HN 0.965 nan 8.150 nan 0.000 0.445 180 A N -0.298 122.405 122.820 -0.195 0.000 1.972 180 A HA 0.001 4.321 4.320 0.000 0.000 0.219 180 A C 2.165 179.633 177.584 -0.193 0.000 1.169 180 A CA 1.742 53.642 52.037 -0.228 0.000 0.635 180 A CB -0.827 17.843 19.000 -0.549 0.000 0.810 180 A HN 0.361 nan 8.150 nan 0.000 0.446 181 V N -0.115 119.676 119.914 -0.204 0.000 2.343 181 V HA -0.185 3.935 4.120 0.000 0.000 0.247 181 V C 2.785 178.823 176.094 -0.092 0.000 1.051 181 V CA 1.920 64.136 62.300 -0.139 0.000 1.036 181 V CB -1.497 30.255 31.823 -0.119 0.000 0.654 181 V HN 0.600 nan 8.190 nan 0.000 0.451 182 G N 0.386 109.135 108.800 -0.085 0.000 2.484 182 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 182 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 182 G C 1.477 176.337 174.900 -0.068 0.000 1.219 182 G CA 0.994 46.055 45.100 -0.066 0.000 0.791 182 G HN 0.300 nan 8.290 nan 0.000 0.550 183 I N 2.115 122.639 120.570 -0.076 0.000 2.141 183 I HA -0.333 3.837 4.170 0.000 0.000 0.243 183 I C 3.141 179.206 176.117 -0.088 0.000 1.035 183 I CA 1.775 63.022 61.300 -0.089 0.000 1.302 183 I CB -1.378 36.566 38.000 -0.094 0.000 1.006 183 I HN 0.300 nan 8.210 nan 0.000 0.413 184 A N 0.095 122.874 122.820 -0.068 0.000 1.826 184 A HA -0.130 4.190 4.320 0.000 0.000 0.214 184 A C 2.511 180.068 177.584 -0.044 0.000 1.212 184 A CA 1.639 53.646 52.037 -0.050 0.000 0.605 184 A CB -1.353 17.629 19.000 -0.032 0.000 0.861 184 A HN 0.238 nan 8.150 nan 0.000 0.447 185 V N 1.219 121.107 119.914 -0.042 0.000 2.527 185 V HA -0.341 3.779 4.120 0.000 0.000 0.255 185 V C 2.479 178.553 176.094 -0.033 0.000 1.081 185 V CA 3.199 65.479 62.300 -0.033 0.000 1.092 185 V CB -1.589 30.214 31.823 -0.033 0.000 0.673 185 V HN 0.820 nan 8.190 nan 0.000 0.470 186 N N -0.324 118.350 118.700 -0.042 0.000 2.047 186 N HA -0.080 4.660 4.740 0.000 0.000 0.193 186 N C 2.166 177.651 175.510 -0.042 0.000 1.055 186 N CA 2.275 55.300 53.050 -0.042 0.000 0.847 186 N CB -1.241 37.215 38.487 -0.050 0.000 1.038 186 N HN 0.798 nan 8.380 nan 0.000 0.427 187 A N 0.427 123.216 122.820 -0.053 0.000 1.971 187 A HA 0.089 4.409 4.320 0.000 0.000 0.222 187 A C 2.888 180.450 177.584 -0.036 0.000 1.182 187 A CA 3.292 55.297 52.037 -0.053 0.000 0.649 187 A CB -1.386 17.572 19.000 -0.070 0.000 0.818 187 A HN 1.440 nan 8.150 nan 0.000 0.458 188 L N -1.266 119.939 121.223 -0.030 0.000 2.012 188 L HA -0.009 4.331 4.340 0.000 0.000 0.210 188 L C 3.055 179.915 176.870 -0.016 0.000 1.073 188 L CA 3.478 58.306 54.840 -0.019 0.000 0.748 188 L CB -2.447 39.604 42.059 -0.014 0.000 0.891 188 L HN 0.773 nan 8.230 nan 0.000 0.431 189 R N -0.006 120.483 120.500 -0.019 0.000 2.152 189 R HA 0.072 4.412 4.340 0.000 0.000 0.232 189 R C 2.051 178.341 176.300 -0.017 0.000 1.117 189 R CA 1.856 57.947 56.100 -0.016 0.000 0.981 189 R CB -1.970 28.319 30.300 -0.018 0.000 0.870 189 R HN 1.386 nan 8.270 nan 0.000 0.451 190 Q N 0.357 120.144 119.800 -0.022 0.000 2.903 190 Q HA 0.482 4.822 4.340 0.000 0.000 0.295 190 Q C 1.185 177.174 176.000 -0.018 0.000 1.157 190 Q CA 0.304 56.094 55.803 -0.022 0.000 0.930 190 Q CB -0.831 27.889 28.738 -0.029 0.000 1.571 190 Q HN 1.007 nan 8.270 nan 0.000 0.440 191 G N -2.296 106.496 108.800 -0.013 0.000 4.469 191 G HA2 0.478 4.438 3.960 0.000 0.000 0.183 191 G HA3 0.478 4.438 3.960 0.000 0.000 0.183 191 G C 0.393 175.289 174.900 -0.006 0.000 0.797 191 G CA 0.670 45.764 45.100 -0.009 0.000 0.770 191 G HN 1.498 nan 8.290 nan 0.000 0.484 202 D N -0.180 120.218 120.400 -0.003 0.000 2.755 202 D HA 0.479 5.119 4.640 0.000 0.000 0.293 202 D C 0.183 176.481 176.300 -0.004 0.000 1.642 202 D CA 0.803 54.801 54.000 -0.004 0.000 0.825 202 D CB 1.172 41.967 40.800 -0.008 0.000 1.303 202 D HN 0.448 nan 8.370 nan 0.000 0.434 203 V N 0.798 120.711 119.914 -0.001 0.000 3.432 203 V HA 0.523 4.643 4.120 0.000 0.000 0.304 203 V C 1.257 177.352 176.094 0.001 0.000 1.107 203 V CA 0.450 62.750 62.300 -0.000 0.000 1.153 203 V CB 0.358 32.182 31.823 0.002 0.000 1.072 203 V HN 0.173 nan 8.190 nan 0.000 0.485 204 A N 2.153 124.974 122.820 0.002 0.000 2.711 204 A HA 0.447 4.767 4.320 0.000 0.000 0.242 204 A C 0.939 178.528 177.584 0.009 0.000 1.607 204 A CA 1.097 53.136 52.037 0.003 0.000 1.370 204 A CB -0.826 18.175 19.000 0.002 0.000 0.934 204 A HN 1.336 nan 8.150 nan 0.000 0.628 205 S N 0.518 116.224 115.700 0.011 0.000 2.060 205 S HA 0.647 5.117 4.470 0.000 0.000 0.156 205 S C -0.464 174.148 174.600 0.020 0.000 1.690 205 S CA -0.498 57.711 58.200 0.016 0.000 1.238 205 S CB -0.883 62.324 63.200 0.013 0.000 1.150 205 S HN 0.491 nan 8.310 nan 0.000 0.437 206 L N 0.112 121.350 121.223 0.024 0.000 2.828 206 L HA 0.905 5.245 4.340 0.000 0.000 0.264 206 L C -0.370 176.523 176.870 0.038 0.000 1.106 206 L CA -1.298 53.561 54.840 0.031 0.000 0.955 206 L CB 0.870 42.943 42.059 0.023 0.000 1.558 206 L HN 0.220 nan 8.230 nan 0.000 0.386 207 E N 0.026 120.253 120.200 0.045 0.000 2.234 207 E HA 0.765 5.115 4.350 0.000 0.000 0.266 207 E C -1.430 175.191 176.600 0.034 0.000 0.877 207 E CA -0.623 55.800 56.400 0.038 0.000 0.758 207 E CB 2.269 32.005 29.700 0.059 0.000 1.170 207 E HN 0.437 nan 8.360 nan 0.000 0.415 208 V N 0.108 120.028 119.914 0.011 0.000 2.876 208 V HA 1.011 5.131 4.120 0.000 0.000 0.312 208 V C -0.015 176.064 176.094 -0.025 0.000 1.085 208 V CA -0.018 62.294 62.300 0.019 0.000 0.945 208 V CB 1.518 33.344 31.823 0.006 0.000 1.017 208 V HN 1.460 nan 8.190 nan 0.000 0.428 209 A N 2.463 125.275 122.820 -0.015 0.000 2.581 209 A HA 0.977 5.297 4.320 0.000 0.000 0.290 209 A C -1.562 175.985 177.584 -0.062 0.000 1.119 209 A CA -0.406 51.525 52.037 -0.176 0.000 0.670 209 A CB 2.071 20.788 19.000 -0.471 0.000 1.280 209 A HN 1.682 nan 8.150 nan 0.000 0.425 210 V N -0.342 119.446 119.914 -0.210 0.000 3.048 210 V HA 0.665 4.785 4.120 0.000 0.000 0.303 210 V C -1.990 174.070 176.094 -0.057 0.000 1.214 210 V CA -0.592 61.715 62.300 0.011 0.000 0.984 210 V CB 1.902 33.793 31.823 0.114 0.000 1.054 210 V HN 0.986 nan 8.190 nan 0.000 0.430 211 L N 4.488 125.781 121.223 0.117 0.000 2.315 211 L HA 0.516 4.856 4.340 0.000 0.000 0.278 211 L C -0.109 176.781 176.870 0.034 0.000 1.088 211 L CA 0.176 55.102 54.840 0.143 0.000 0.899 211 L CB 0.479 42.699 42.059 0.268 0.000 1.277 211 L HN 0.711 nan 8.230 nan 0.000 0.431 212 D N 2.155 122.568 120.400 0.021 0.000 2.359 212 D HA -0.032 4.608 4.640 0.000 0.000 0.250 212 D C 0.986 177.271 176.300 -0.024 0.000 1.264 212 D CA 0.256 54.243 54.000 -0.020 0.000 0.911 212 D CB 0.768 41.571 40.800 0.005 0.000 1.056 212 D HN 0.515 nan 8.370 nan 0.000 0.499 213 Q N 2.297 122.054 119.800 -0.070 0.000 2.561 213 Q HA -0.146 4.194 4.340 0.000 0.000 0.217 213 Q C 1.329 177.307 176.000 -0.036 0.000 0.980 213 Q CA 0.827 56.599 55.803 -0.052 0.000 0.927 213 Q CB 0.266 28.952 28.738 -0.087 0.000 0.980 213 Q HN 0.534 nan 8.270 nan 0.000 0.525 214 S N -0.869 114.812 115.700 -0.031 0.000 2.371 214 S HA -0.009 4.461 4.470 0.000 0.000 0.221 214 S C 0.896 175.493 174.600 -0.004 0.000 1.036 214 S CA -0.256 57.934 58.200 -0.017 0.000 0.965 214 S CB -0.064 63.129 63.200 -0.012 0.000 0.845 214 S HN 0.176 nan 8.310 nan 0.000 0.475 215 R N 3.418 123.920 120.500 0.004 0.000 2.619 215 R HA 0.134 4.474 4.340 0.000 0.000 0.268 215 R C -1.347 174.958 176.300 0.009 0.000 0.990 215 R CA -0.656 55.452 56.100 0.012 0.000 1.092 215 R CB 0.243 30.558 30.300 0.026 0.000 0.935 215 R HN 0.333 nan 8.270 nan 0.000 0.415 216 P HA 0.003 nan 4.420 nan 0.000 0.226 216 P C 0.277 177.577 177.300 -0.000 0.000 1.161 216 P CA 1.123 64.225 63.100 0.004 0.000 0.804 216 P CB 0.405 32.107 31.700 0.003 0.000 0.829 217 R N -0.232 120.267 120.500 -0.003 0.000 2.350 217 R HA 0.508 4.848 4.340 0.000 0.000 0.116 217 R C 2.740 179.028 176.300 -0.021 0.000 1.612 217 R CA 1.158 57.245 56.100 -0.021 0.000 1.379 217 R CB -1.667 28.616 30.300 -0.029 0.000 1.174 217 R HN -0.017 nan 8.270 nan 0.000 0.442 218 R N -0.793 119.696 120.500 -0.018 0.000 2.224 218 R HA -0.092 4.248 4.340 0.000 0.000 0.251 218 R C 2.505 178.845 176.300 0.068 0.000 1.123 218 R CA 4.131 60.235 56.100 0.007 0.000 0.944 218 R CB -1.934 28.388 30.300 0.038 0.000 0.910 218 R HN 2.566 nan 8.270 nan 0.000 0.440 219 A N -3.005 119.863 122.820 0.080 0.000 3.408 219 A HA -0.122 4.198 4.320 0.000 0.000 0.269 219 A C 0.602 178.303 177.584 0.195 0.000 1.124 219 A CA 1.585 53.685 52.037 0.106 0.000 0.999 219 A CB -2.162 16.891 19.000 0.089 0.000 1.067 219 A HN 1.901 nan 8.150 nan 0.000 0.815 220 F N -0.953 119.017 119.950 0.033 0.000 2.507 220 F HA 0.698 5.225 4.527 0.000 0.000 0.328 220 F C -0.098 175.723 175.800 0.035 0.000 1.136 220 F CA 0.408 58.438 58.000 0.051 0.000 0.930 220 F CB 1.077 40.100 39.000 0.039 0.000 1.166 220 F HN 0.816 nan 8.300 nan 0.000 0.436 221 R N 4.370 124.783 120.500 -0.144 0.000 2.771 221 R HA 0.869 5.209 4.340 0.000 0.000 0.274 221 R C -1.395 174.724 176.300 -0.303 0.000 0.987 221 R CA -1.117 54.938 56.100 -0.076 0.000 0.908 221 R CB 1.482 31.776 30.300 -0.009 0.000 1.213 221 R HN 0.807 nan 8.270 nan 0.000 0.468 222 R N 1.877 122.289 120.500 -0.146 0.000 2.460 222 R HA 0.589 4.929 4.340 0.000 0.000 0.303 222 R C -0.280 175.977 176.300 -0.072 0.000 0.968 222 R CA -0.988 55.019 56.100 -0.154 0.000 0.889 222 R CB 1.564 31.811 30.300 -0.089 0.000 1.123 222 R HN 0.453 nan 8.270 nan 0.000 0.455 223 I N 3.027 123.560 120.570 -0.062 0.000 2.363 223 I HA 0.142 4.312 4.170 0.000 0.000 0.292 223 I C 1.200 177.306 176.117 -0.019 0.000 1.075 223 I CA -0.083 61.199 61.300 -0.029 0.000 1.333 223 I CB 0.066 38.051 38.000 -0.024 0.000 1.415 223 I HN 0.807 nan 8.210 nan 0.000 0.502 224 A N 5.878 128.694 122.820 -0.007 0.000 2.311 224 A HA 0.459 4.779 4.320 0.000 0.000 0.269 224 A C 1.564 179.151 177.584 0.005 0.000 1.514 224 A CA 0.635 52.674 52.037 0.004 0.000 0.827 224 A CB -0.716 18.291 19.000 0.012 0.000 1.358 224 A HN 0.780 nan 8.150 nan 0.000 0.549 225 G N -2.151 106.656 108.800 0.011 0.000 2.439 225 G HA2 0.023 3.983 3.960 0.000 0.000 0.212 225 G HA3 0.023 3.983 3.960 0.000 0.000 0.212 225 G C 1.256 176.160 174.900 0.007 0.000 1.199 225 G CA 1.310 46.416 45.100 0.010 0.000 0.807 225 G HN 0.638 nan 8.290 nan 0.000 0.537 226 T N 1.454 116.012 114.554 0.008 0.000 2.946 226 T HA 0.070 4.420 4.350 0.000 0.000 0.271 226 T C 2.144 176.846 174.700 0.003 0.000 1.104 226 T CA 1.385 63.489 62.100 0.006 0.000 1.114 226 T CB -0.080 68.792 68.868 0.008 0.000 0.867 226 T HN 0.381 nan 8.240 nan 0.000 0.513 227 A N -0.476 122.345 122.820 0.002 0.000 2.431 227 A HA 0.517 4.837 4.320 0.000 0.000 0.239 227 A C 1.859 179.440 177.584 -0.005 0.000 1.230 227 A CA -0.267 51.770 52.037 -0.001 0.000 0.928 227 A CB -0.097 18.904 19.000 0.001 0.000 1.006 227 A HN 0.440 nan 8.150 nan 0.000 0.520 228 L N -0.789 120.430 121.223 -0.006 0.000 2.202 228 L HA -0.021 4.319 4.340 0.000 0.000 0.205 228 L C 2.171 179.034 176.870 -0.012 0.000 1.083 228 L CA 0.613 55.447 54.840 -0.011 0.000 0.790 228 L CB -0.153 41.901 42.059 -0.008 0.000 0.942 228 L HN 0.318 nan 8.230 nan 0.000 0.452 229 E N 0.946 121.142 120.200 -0.007 0.000 2.072 229 E HA -0.333 4.017 4.350 0.000 0.000 0.218 229 E C 1.440 178.033 176.600 -0.011 0.000 1.051 229 E CA 1.895 58.290 56.400 -0.007 0.000 0.880 229 E CB -0.920 28.777 29.700 -0.004 0.000 0.783 229 E HN 0.678 nan 8.360 nan 0.000 0.473 230 Q N 0.656 120.450 119.800 -0.010 0.000 2.271 230 Q HA 0.113 4.453 4.340 0.000 0.000 0.206 230 Q C 1.144 177.133 176.000 -0.019 0.000 0.860 230 Q CA 0.326 56.122 55.803 -0.012 0.000 0.991 230 Q CB -0.221 28.512 28.738 -0.008 0.000 1.232 230 Q HN 0.290 nan 8.270 nan 0.000 0.410 231 L N -1.300 119.908 121.223 -0.024 0.000 2.824 231 L HA 0.200 4.540 4.340 0.000 0.000 0.284 231 L C 0.074 176.920 176.870 -0.039 0.000 1.031 231 L CA -0.297 54.522 54.840 -0.036 0.000 1.226 231 L CB 1.005 43.039 42.059 -0.041 0.000 2.283 231 L HN 0.214 nan 8.230 nan 0.000 0.569 232 V N 4.322 124.218 119.914 -0.031 0.000 2.432 232 V HA 0.397 4.517 4.120 0.000 0.000 0.271 232 V C -1.975 174.104 176.094 -0.025 0.000 1.046 232 V CA -1.395 60.887 62.300 -0.029 0.000 0.945 232 V CB 1.035 32.845 31.823 -0.022 0.000 0.992 232 V HN 0.018 nan 8.190 nan 0.000 0.471 233 P HA 0.393 nan 4.420 nan 0.000 0.279 233 P C -0.194 177.094 177.300 -0.020 0.000 1.239 233 P CA -0.262 62.823 63.100 -0.024 0.000 0.789 233 P CB 1.606 33.289 31.700 -0.029 0.000 0.933 234 A N 2.423 125.233 122.820 -0.017 0.000 2.267 234 A HA 0.481 4.801 4.320 0.000 0.000 0.276 234 A C 0.883 178.458 177.584 -0.015 0.000 1.336 234 A CA 0.289 52.318 52.037 -0.014 0.000 0.815 234 A CB -0.992 18.001 19.000 -0.012 0.000 1.256 234 A HN 0.711 nan 8.150 nan 0.000 0.512 235 E N 0.000 120.192 120.200 -0.013 0.000 2.725 235 E HA 0.000 4.350 4.350 0.000 0.000 0.291 235 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 235 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440