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 2boc_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 1 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 1 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 2 V N 3.217 123.126 119.914 -0.008 0.000 2.452 2 V HA -0.126 3.994 4.120 0.000 0.000 0.286 2 V C 1.406 177.493 176.094 -0.011 0.000 0.995 2 V CA 1.165 63.464 62.300 -0.001 0.000 1.116 2 V CB -0.101 31.723 31.823 0.001 0.000 0.954 2 V HN 0.711 nan 8.190 nan 0.000 0.473 3 Q N 4.286 124.083 119.800 -0.005 0.000 2.269 3 Q HA 0.216 4.556 4.340 0.000 0.000 0.201 3 Q C -0.095 175.885 176.000 -0.033 0.000 0.946 3 Q CA 0.730 56.521 55.803 -0.021 0.000 0.877 3 Q CB 0.310 29.045 28.738 -0.006 0.000 0.963 3 Q HN 0.640 nan 8.270 nan 0.000 0.472 4 L N 1.302 122.510 121.223 -0.025 0.000 2.372 4 L HA 0.365 4.705 4.340 0.000 0.000 0.274 4 L C -0.946 175.903 176.870 -0.035 0.000 0.988 4 L CA -0.402 54.407 54.840 -0.051 0.000 0.833 4 L CB 1.931 43.946 42.059 -0.073 0.000 1.236 4 L HN -0.049 nan 8.230 nan 0.000 0.410 5 Q N 3.584 123.356 119.800 -0.047 0.000 2.325 5 Q HA 0.503 4.843 4.340 0.000 0.000 0.262 5 Q C -1.163 174.820 176.000 -0.029 0.000 0.968 5 Q CA -0.482 55.304 55.803 -0.029 0.000 0.877 5 Q CB 2.419 31.141 28.738 -0.027 0.000 1.253 5 Q HN 0.500 nan 8.270 nan 0.000 0.448 6 Q N 2.364 122.159 119.800 -0.008 0.000 2.375 6 Q HA 0.472 4.812 4.340 0.000 0.000 0.271 6 Q C -2.410 173.597 176.000 0.012 0.000 1.074 6 Q CA -2.310 53.499 55.803 0.011 0.000 0.808 6 Q CB 1.715 30.470 28.738 0.030 0.000 1.327 6 Q HN 0.394 nan 8.270 nan 0.000 0.441 7 P HA -0.077 nan 4.420 nan 0.000 0.264 7 P C 0.576 177.871 177.300 -0.009 0.000 1.179 7 P CA 0.358 63.462 63.100 0.006 0.000 0.763 7 P CB 0.527 32.238 31.700 0.018 0.000 0.806 8 G N 1.593 110.373 108.800 -0.033 0.000 2.408 8 G HA2 0.183 4.143 3.960 0.000 0.000 0.217 8 G HA3 0.183 4.143 3.960 0.000 0.000 0.217 8 G C 0.311 175.168 174.900 -0.071 0.000 1.150 8 G CA 0.922 45.987 45.100 -0.057 0.000 0.776 8 G HN 0.826 nan 8.290 nan 0.000 0.542 9 A N -0.920 121.859 122.820 -0.069 0.000 2.594 9 A HA 0.707 5.027 4.320 0.000 0.000 0.295 9 A C -1.568 175.990 177.584 -0.044 0.000 1.071 9 A CA -0.651 51.342 52.037 -0.075 0.000 0.685 9 A CB 1.603 20.520 19.000 -0.138 0.000 1.285 9 A HN 0.014 nan 8.150 nan 0.000 0.405 10 E N 0.804 120.987 120.200 -0.029 0.000 2.278 10 E HA 0.398 4.748 4.350 0.000 0.000 0.272 10 E C -1.769 174.825 176.600 -0.010 0.000 0.890 10 E CA -0.634 55.758 56.400 -0.013 0.000 0.770 10 E CB 2.326 32.022 29.700 -0.006 0.000 1.212 10 E HN 0.557 nan 8.360 nan 0.000 0.415 11 L N 2.890 124.115 121.223 0.003 0.000 2.307 11 L HA 0.528 4.868 4.340 0.000 0.000 0.282 11 L C -1.089 175.806 176.870 0.042 0.000 1.051 11 L CA -0.490 54.367 54.840 0.029 0.000 0.804 11 L CB 1.443 43.541 42.059 0.064 0.000 1.197 11 L HN 0.297 nan 8.230 nan 0.000 0.431 12 V N 4.077 124.023 119.914 0.054 0.000 2.888 12 V HA 0.480 4.600 4.120 0.000 0.000 0.309 12 V C -0.384 175.744 176.094 0.057 0.000 1.114 12 V CA -1.108 61.216 62.300 0.041 0.000 0.940 12 V CB 2.053 33.887 31.823 0.018 0.000 1.021 12 V HN 0.683 nan 8.190 nan 0.000 0.426 13 K N 3.552 123.978 120.400 0.044 0.000 2.118 13 K HA 0.447 4.767 4.320 0.000 0.000 0.264 13 K C -2.535 174.082 176.600 0.030 0.000 1.000 13 K CA -1.645 54.667 56.287 0.043 0.000 0.929 13 K CB 1.053 33.572 32.500 0.032 0.000 1.021 13 K HN 0.404 nan 8.250 nan 0.000 0.463 14 P HA -0.114 nan 4.420 nan 0.000 0.264 14 P C 0.677 177.983 177.300 0.010 0.000 1.183 14 P CA 0.821 63.934 63.100 0.021 0.000 0.763 14 P CB 0.547 32.259 31.700 0.020 0.000 0.807 15 G N 1.648 110.451 108.800 0.005 0.000 2.377 15 G HA2 -0.301 3.659 3.960 0.000 0.000 0.250 15 G HA3 -0.301 3.659 3.960 0.000 0.000 0.250 15 G C 0.603 175.498 174.900 -0.009 0.000 1.039 15 G CA 0.429 45.527 45.100 -0.004 0.000 0.625 15 G HN 0.883 nan 8.290 nan 0.000 0.526 16 A N -0.089 122.728 122.820 -0.005 0.000 2.307 16 A HA 0.747 5.067 4.320 0.000 0.000 0.271 16 A C 0.923 178.493 177.584 -0.024 0.000 1.188 16 A CA 1.490 53.520 52.037 -0.011 0.000 0.810 16 A CB 0.274 19.272 19.000 -0.002 0.000 1.123 16 A HN 2.243 nan 8.150 nan 0.000 0.509 17 S N -2.203 113.478 115.700 -0.032 0.000 2.541 17 S HA 0.602 5.072 4.470 0.000 0.000 0.271 17 S C -1.086 173.480 174.600 -0.055 0.000 1.133 17 S CA -0.170 57.999 58.200 -0.052 0.000 0.876 17 S CB 1.175 64.339 63.200 -0.060 0.000 1.105 17 S HN 1.999 nan 8.310 nan 0.000 0.470 18 V N 1.660 121.526 119.914 -0.079 0.000 2.876 18 V HA 0.745 4.865 4.120 0.000 0.000 0.312 18 V C -1.216 174.815 176.094 -0.104 0.000 1.085 18 V CA -0.795 61.459 62.300 -0.077 0.000 0.945 18 V CB 2.020 33.801 31.823 -0.071 0.000 1.017 18 V HN 1.113 nan 8.190 nan 0.000 0.428 19 K N 5.876 126.236 120.400 -0.067 0.000 2.339 19 K HA 0.605 4.925 4.320 0.000 0.000 0.264 19 K C -1.235 175.362 176.600 -0.006 0.000 0.986 19 K CA -0.584 55.674 56.287 -0.049 0.000 0.866 19 K CB 1.082 33.575 32.500 -0.013 0.000 1.103 19 K HN 0.729 nan 8.250 nan 0.000 0.441 20 L N 3.188 124.365 121.223 -0.077 0.000 2.334 20 L HA 0.359 4.699 4.340 0.000 0.000 0.277 20 L C 0.344 177.267 176.870 0.087 0.000 1.075 20 L CA -0.671 54.156 54.840 -0.020 0.000 0.804 20 L CB 1.622 43.613 42.059 -0.113 0.000 1.174 20 L HN 0.721 nan 8.230 nan 0.000 0.438 21 S N 0.715 116.484 115.700 0.115 0.000 2.681 21 S HA 0.612 5.082 4.470 0.000 0.000 0.299 21 S C -0.595 174.030 174.600 0.042 0.000 1.113 21 S CA -0.791 57.377 58.200 -0.052 0.000 1.013 21 S CB 1.989 65.165 63.200 -0.040 0.000 1.076 21 S HN 0.747 nan 8.310 nan 0.000 0.534 22 c N 3.042 121.563 118.600 -0.131 0.000 3.220 22 c HA 0.526 5.096 4.570 0.000 0.000 0.352 22 c C -0.792 173.187 174.090 -0.185 0.000 1.031 22 c CA -0.642 55.616 56.329 -0.118 0.000 1.338 22 c CB 0.032 42.418 42.510 -0.208 0.000 1.763 22 c HN 0.959 nan 8.230 nan 0.000 0.548 23 K N 3.613 123.930 120.400 -0.139 0.000 2.201 23 K HA 0.758 5.078 4.320 0.000 0.000 0.278 23 K C -0.148 176.395 176.600 -0.095 0.000 1.027 23 K CA 0.201 56.417 56.287 -0.117 0.000 0.909 23 K CB 1.615 34.069 32.500 -0.075 0.000 1.062 23 K HN 0.888 nan 8.250 nan 0.000 0.465 24 A N 2.452 125.218 122.820 -0.090 0.000 2.356 24 A HA 0.693 5.013 4.320 0.000 0.000 0.323 24 A C -0.685 176.857 177.584 -0.069 0.000 1.119 24 A CA -0.454 51.536 52.037 -0.079 0.000 0.790 24 A CB 1.067 20.015 19.000 -0.086 0.000 1.273 24 A HN 0.856 nan 8.150 nan 0.000 0.452 25 S N -0.145 115.514 115.700 -0.069 0.000 2.688 25 S HA 0.932 5.402 4.470 0.000 0.000 0.275 25 S C 0.117 174.660 174.600 -0.095 0.000 1.175 25 S CA 0.230 58.383 58.200 -0.079 0.000 0.818 25 S CB 0.819 63.977 63.200 -0.069 0.000 1.157 25 S HN 2.833 nan 8.310 nan 0.000 0.482 26 G N -0.119 108.601 108.800 -0.134 0.000 2.627 26 G HA2 -0.073 3.887 3.960 0.000 0.000 0.214 26 G HA3 -0.073 3.887 3.960 0.000 0.000 0.214 26 G C -0.917 173.858 174.900 -0.208 0.000 1.331 26 G CA -0.604 44.377 45.100 -0.198 0.000 0.891 26 G HN 1.107 nan 8.290 nan 0.000 0.539 27 Y N 1.171 121.364 120.300 -0.178 0.000 2.721 27 Y HA 0.343 4.893 4.550 0.000 0.000 0.329 27 Y C 1.370 176.933 175.900 -0.562 0.000 1.211 27 Y CA 1.012 58.889 58.100 -0.372 0.000 1.512 27 Y CB 0.585 38.823 38.460 -0.370 0.000 1.249 27 Y HN 0.503 nan 8.280 nan 0.000 0.549 28 T N 5.339 119.629 114.554 -0.439 0.000 2.792 28 T HA 0.514 4.864 4.350 0.000 0.000 0.280 28 T C -0.826 173.531 174.700 -0.571 0.000 0.990 28 T CA -0.672 61.178 62.100 -0.417 0.000 0.960 28 T CB 0.505 69.267 68.868 -0.175 0.000 0.939 28 T HN 0.203 nan 8.240 nan 0.000 0.439 29 F N 0.628 120.597 119.950 0.031 0.000 2.594 29 F HA 0.446 4.973 4.527 0.000 0.000 0.335 29 F C 1.972 177.763 175.800 -0.016 0.000 1.058 29 F CA -1.344 56.660 58.000 0.006 0.000 0.981 29 F CB 0.781 39.780 39.000 -0.002 0.000 1.289 29 F HN 0.594 nan 8.300 nan 0.000 0.490 30 T N -3.710 110.949 114.554 0.175 0.000 2.985 30 T HA -0.089 4.261 4.350 0.000 0.000 0.266 30 T C 1.493 176.203 174.700 0.018 0.000 1.076 30 T CA 0.932 63.066 62.100 0.056 0.000 1.135 30 T CB -0.625 68.271 68.868 0.046 0.000 0.890 30 T HN 0.512 nan 8.240 nan 0.000 0.480 31 S N 0.989 116.744 115.700 0.092 0.000 2.881 31 S HA 0.088 4.558 4.470 0.000 0.000 0.228 31 S C -0.419 174.264 174.600 0.138 0.000 0.965 31 S CA -0.442 57.814 58.200 0.094 0.000 0.998 31 S CB -0.717 62.530 63.200 0.078 0.000 0.795 31 S HN 0.337 nan 8.310 nan 0.000 0.518 32 D N 1.129 121.558 120.400 0.048 0.000 2.193 32 D HA 0.491 5.131 4.640 0.000 0.000 0.244 32 D C -1.101 175.145 176.300 -0.091 0.000 1.064 32 D CA -0.237 53.814 54.000 0.085 0.000 0.845 32 D CB 0.714 41.555 40.800 0.069 0.000 1.148 32 D HN 0.414 nan 8.370 nan 0.000 0.464 33 W N 2.460 123.797 121.300 0.063 0.000 2.587 33 W HA 0.447 5.107 4.660 0.000 0.000 0.324 33 W C -0.410 176.111 176.519 0.004 0.000 1.040 33 W CA -0.732 56.620 57.345 0.012 0.000 1.222 33 W CB 1.104 30.582 29.460 0.029 0.000 1.381 33 W HN 0.084 nan 8.180 nan 0.000 0.483 34 I N 4.633 125.255 120.570 0.086 0.000 2.321 34 I HA 0.208 4.378 4.170 0.000 0.000 0.291 34 I C 0.327 176.388 176.117 -0.094 0.000 0.998 34 I CA -0.903 60.389 61.300 -0.014 0.000 1.227 34 I CB 0.337 38.293 38.000 -0.073 0.000 1.368 34 I HN 0.443 nan 8.210 nan 0.000 0.466 35 H N 4.565 123.579 119.070 -0.094 0.000 2.567 35 H HA 0.366 4.922 4.556 0.000 0.000 0.345 35 H C -1.311 173.797 175.328 -0.366 0.000 1.169 35 H CA -0.315 55.705 56.048 -0.046 0.000 1.227 35 H CB 1.981 31.756 29.762 0.022 0.000 1.607 35 H HN 0.478 nan 8.280 nan 0.000 0.534 36 W N 0.975 122.242 121.300 -0.054 0.000 2.781 36 W HA 0.442 5.102 4.660 0.000 0.000 0.333 36 W C -1.036 175.471 176.519 -0.020 0.000 1.047 36 W CA -0.450 56.870 57.345 -0.042 0.000 1.236 36 W CB 1.561 30.992 29.460 -0.048 0.000 1.394 36 W HN 0.137 nan 8.180 nan 0.000 0.466 37 V N 3.294 123.409 119.914 0.335 0.000 2.656 37 V HA 0.485 4.605 4.120 0.000 0.000 0.307 37 V C -0.452 175.870 176.094 0.380 0.000 1.051 37 V CA -1.505 61.005 62.300 0.350 0.000 0.893 37 V CB 1.882 33.957 31.823 0.420 0.000 0.999 37 V HN 0.407 nan 8.190 nan 0.000 0.426 38 K N 3.587 124.135 120.400 0.246 0.000 2.244 38 K HA 0.635 4.955 4.320 0.000 0.000 0.260 38 K C -0.865 175.744 176.600 0.016 0.000 0.951 38 K CA -0.565 55.720 56.287 -0.002 0.000 0.826 38 K CB 1.616 34.116 32.500 -0.001 0.000 1.108 38 K HN 0.766 nan 8.250 nan 0.000 0.433 39 Q N 4.755 124.500 119.800 -0.092 0.000 2.337 39 Q HA 0.259 4.599 4.340 0.000 0.000 0.264 39 Q C -1.243 174.692 176.000 -0.108 0.000 1.007 39 Q CA -0.723 55.081 55.803 0.002 0.000 0.727 39 Q CB 1.093 29.924 28.738 0.155 0.000 1.256 39 Q HN 0.569 nan 8.270 nan 0.000 0.467 40 R N 3.700 124.136 120.500 -0.106 0.000 2.539 40 R HA 0.336 4.676 4.340 0.000 0.000 0.275 40 R C -2.177 174.024 176.300 -0.165 0.000 1.077 40 R CA -1.724 54.257 56.100 -0.200 0.000 1.097 40 R CB 0.137 30.235 30.300 -0.338 0.000 1.018 40 R HN 0.477 nan 8.270 nan 0.000 0.483 41 P HA -0.130 nan 4.420 nan 0.000 0.262 41 P C 0.663 177.957 177.300 -0.009 0.000 1.182 41 P CA 0.965 64.025 63.100 -0.067 0.000 0.761 41 P CB 0.551 32.216 31.700 -0.059 0.000 0.795 42 G N 1.637 110.481 108.800 0.074 0.000 2.284 42 G HA2 -0.236 3.724 3.960 0.000 0.000 0.261 42 G HA3 -0.236 3.724 3.960 0.000 0.000 0.261 42 G C 0.265 175.345 174.900 0.300 0.000 0.997 42 G CA 0.350 45.549 45.100 0.166 0.000 0.621 42 G HN 0.654 nan 8.290 nan 0.000 0.534 43 H N 0.207 119.284 119.070 0.011 0.000 2.530 43 H HA 0.672 5.228 4.556 0.000 0.000 0.342 43 H C 1.144 176.484 175.328 0.020 0.000 1.312 43 H CA 0.125 56.183 56.048 0.017 0.000 1.376 43 H CB 0.600 30.374 29.762 0.020 0.000 1.692 43 H HN 0.414 nan 8.280 nan 0.000 0.622 44 G N -0.597 108.294 108.800 0.151 0.000 2.641 44 G HA2 0.471 4.431 3.960 0.000 0.000 0.239 44 G HA3 0.471 4.431 3.960 0.000 0.000 0.239 44 G C -0.692 174.281 174.900 0.122 0.000 1.402 44 G CA -0.791 44.367 45.100 0.095 0.000 1.046 44 G HN 0.401 nan 8.290 nan 0.000 0.565 45 L N 0.077 121.367 121.223 0.113 0.000 2.312 45 L HA 0.500 4.840 4.340 0.000 0.000 0.281 45 L C -0.023 176.967 176.870 0.200 0.000 1.070 45 L CA -0.321 54.615 54.840 0.160 0.000 0.805 45 L CB 1.530 43.680 42.059 0.152 0.000 1.174 45 L HN 0.567 nan 8.230 nan 0.000 0.434 46 E N 2.355 122.694 120.200 0.233 0.000 2.244 46 E HA 0.138 4.488 4.350 0.000 0.000 0.260 46 E C -1.526 175.271 176.600 0.328 0.000 0.884 46 E CA -0.773 55.780 56.400 0.255 0.000 0.777 46 E CB 1.184 31.000 29.700 0.193 0.000 1.197 46 E HN 0.482 nan 8.360 nan 0.000 0.416 47 W N 6.724 128.141 121.300 0.194 0.000 2.308 47 W HA 0.181 4.841 4.660 0.000 0.000 0.324 47 W C -0.046 176.608 176.519 0.225 0.000 1.387 47 W CA 0.092 57.567 57.345 0.216 0.000 1.250 47 W CB 0.462 30.050 29.460 0.214 0.000 1.257 47 W HN 0.667 nan 8.180 nan 0.000 0.554 48 I N 4.505 124.860 120.570 -0.359 0.000 2.947 48 I HA 0.416 4.586 4.170 0.000 0.000 0.263 48 I C 1.424 177.116 176.117 -0.708 0.000 1.130 48 I CA 0.658 61.782 61.300 -0.294 0.000 1.448 48 I CB -0.487 37.491 38.000 -0.037 0.000 1.222 48 I HN 0.537 nan 8.210 nan 0.000 0.453 49 G N 0.876 108.956 108.800 -1.199 0.000 2.320 49 G HA2 0.441 4.401 3.960 0.000 0.000 0.296 49 G HA3 0.441 4.401 3.960 0.000 0.000 0.296 49 G C -1.943 172.648 174.900 -0.514 0.000 1.306 49 G CA -0.557 43.871 45.100 -1.120 0.000 0.836 49 G HN 0.244 nan 8.290 nan 0.000 0.517 50 E N -1.474 118.614 120.200 -0.187 0.000 2.413 50 E HA 0.760 5.110 4.350 0.000 0.000 0.277 50 E C -1.674 174.985 176.600 0.097 0.000 0.958 50 E CA -1.018 55.396 56.400 0.024 0.000 0.779 50 E CB 2.863 32.639 29.700 0.127 0.000 1.278 50 E HN 0.838 nan 8.360 nan 0.000 0.456 51 I N 1.499 122.164 120.570 0.159 0.000 2.802 51 I HA 0.483 4.653 4.170 0.000 0.000 0.298 51 I C -1.650 174.389 176.117 -0.130 0.000 1.176 51 I CA -1.255 60.092 61.300 0.078 0.000 1.025 51 I CB 2.150 40.181 38.000 0.053 0.000 1.243 51 I HN 0.795 nan 8.210 nan 0.000 0.424 52 I N 8.632 128.910 120.570 -0.486 0.000 2.337 52 I HA 0.443 4.613 4.170 0.000 0.000 0.285 52 I C -2.057 173.863 176.117 -0.328 0.000 1.041 52 I CA -2.332 58.480 61.300 -0.813 0.000 1.199 52 I CB 1.652 38.754 38.000 -1.497 0.000 1.370 52 I HN 0.456 nan 8.210 nan 0.000 0.470 53 P HA -0.119 nan 4.420 nan 0.000 0.220 53 P C 1.195 178.454 177.300 -0.069 0.000 1.148 53 P CA 0.892 63.939 63.100 -0.088 0.000 0.803 53 P CB 0.090 31.756 31.700 -0.056 0.000 0.782 54 S N -3.169 112.479 115.700 -0.085 0.000 2.954 54 S HA -0.020 4.450 4.470 0.000 0.000 0.234 54 S C 0.788 175.418 174.600 0.050 0.000 0.978 54 S CA 0.183 58.366 58.200 -0.028 0.000 1.045 54 S CB -1.228 61.958 63.200 -0.024 0.000 0.807 54 S HN 0.221 nan 8.310 nan 0.000 0.508 55 Y N -0.810 119.415 120.300 -0.125 0.000 2.560 55 Y HA 0.280 4.830 4.550 0.000 0.000 0.308 55 Y C 1.331 177.180 175.900 -0.084 0.000 0.945 55 Y CA 0.467 58.505 58.100 -0.103 0.000 0.911 55 Y CB -0.232 38.150 38.460 -0.130 0.000 1.405 55 Y HN 0.386 nan 8.280 nan 0.000 0.569 56 G N 2.156 110.976 108.800 0.033 0.000 2.143 56 G HA2 -0.313 3.647 3.960 0.000 0.000 0.249 56 G HA3 -0.313 3.647 3.960 0.000 0.000 0.249 56 G C 0.256 175.206 174.900 0.085 0.000 0.981 56 G CA 0.305 45.411 45.100 0.010 0.000 0.665 56 G HN 0.437 nan 8.290 nan 0.000 0.528 57 R N 0.448 121.067 120.500 0.197 0.000 2.543 57 R HA 0.613 4.953 4.340 0.000 0.000 0.277 57 R C 0.180 176.545 176.300 0.109 0.000 1.074 57 R CA 0.574 56.790 56.100 0.194 0.000 1.076 57 R CB 0.529 30.969 30.300 0.233 0.000 0.993 57 R HN 0.794 nan 8.270 nan 0.000 0.459 58 A N 4.022 126.893 122.820 0.086 0.000 2.449 58 A HA 0.486 4.806 4.320 0.000 0.000 0.302 58 A C -1.465 176.013 177.584 -0.177 0.000 1.048 58 A CA -0.995 51.005 52.037 -0.062 0.000 0.708 58 A CB 1.552 20.433 19.000 -0.198 0.000 1.274 58 A HN 0.791 nan 8.150 nan 0.000 0.410 59 N N 0.267 118.832 118.700 -0.225 0.000 2.292 59 N HA 0.694 5.434 4.740 0.000 0.000 0.303 59 N C -1.657 173.634 175.510 -0.365 0.000 1.140 59 N CA -0.053 52.924 53.050 -0.121 0.000 0.788 59 N CB 1.483 40.062 38.487 0.154 0.000 1.361 59 N HN 0.588 nan 8.380 nan 0.000 0.489 60 Y N -0.663 119.710 120.300 0.121 0.000 2.536 60 Y HA 0.297 4.847 4.550 0.000 0.000 0.347 60 Y C 0.501 176.464 175.900 0.104 0.000 1.000 60 Y CA -1.141 56.946 58.100 -0.022 0.000 1.051 60 Y CB 1.135 39.581 38.460 -0.023 0.000 1.259 60 Y HN 0.382 nan 8.280 nan 0.000 0.468 61 N N 2.007 120.810 118.700 0.173 0.000 2.429 61 N HA -0.036 4.704 4.740 0.000 0.000 0.271 61 N C 0.285 175.936 175.510 0.234 0.000 1.272 61 N CA 0.548 53.787 53.050 0.315 0.000 0.921 61 N CB 0.476 39.122 38.487 0.264 0.000 1.128 61 N HN 0.788 nan 8.380 nan 0.000 0.481 62 E N 2.453 122.793 120.200 0.233 0.000 2.435 62 E HA -0.027 4.323 4.350 0.000 0.000 0.195 62 E C 0.859 177.535 176.600 0.127 0.000 1.029 62 E CA 0.327 56.822 56.400 0.159 0.000 0.865 62 E CB 0.346 30.134 29.700 0.147 0.000 0.833 62 E HN 0.521 nan 8.360 nan 0.000 0.510 63 K N 0.859 121.346 120.400 0.145 0.000 2.283 63 K HA 0.008 4.328 4.320 0.000 0.000 0.202 63 K C 1.443 178.105 176.600 0.102 0.000 1.048 63 K CA 0.635 56.993 56.287 0.118 0.000 0.948 63 K CB -0.076 32.504 32.500 0.132 0.000 0.742 63 K HN 0.329 nan 8.250 nan 0.000 0.458 64 I N -2.161 118.473 120.570 0.106 0.000 3.002 64 I HA 0.291 4.461 4.170 0.000 0.000 0.310 64 I C -0.357 175.796 176.117 0.061 0.000 1.087 64 I CA -1.543 59.808 61.300 0.086 0.000 1.017 64 I CB 1.555 39.615 38.000 0.101 0.000 1.226 64 I HN -0.323 nan 8.210 nan 0.000 0.443 65 Q N 3.313 123.140 119.800 0.045 0.000 2.244 65 Q HA 0.046 4.386 4.340 0.000 0.000 0.278 65 Q C -0.340 175.659 176.000 -0.001 0.000 1.093 65 Q CA 0.511 56.326 55.803 0.020 0.000 0.916 65 Q CB 0.521 29.270 28.738 0.018 0.000 1.159 65 Q HN 0.614 nan 8.270 nan 0.000 0.384 66 K N 4.604 124.984 120.400 -0.032 0.000 2.351 66 K HA -0.000 4.320 4.320 0.000 0.000 0.287 66 K C -0.242 176.293 176.600 -0.110 0.000 1.068 66 K CA 0.174 56.403 56.287 -0.096 0.000 0.998 66 K CB 0.312 32.712 32.500 -0.167 0.000 0.968 66 K HN 0.536 nan 8.250 nan 0.000 0.464 67 K N 2.142 122.485 120.400 -0.096 0.000 2.414 67 K HA 0.185 4.505 4.320 0.000 0.000 0.204 67 K C -0.408 176.106 176.600 -0.144 0.000 1.026 67 K CA -0.131 56.098 56.287 -0.097 0.000 1.108 67 K CB 1.388 33.858 32.500 -0.049 0.000 0.855 67 K HN 0.569 nan 8.250 nan 0.000 0.517 68 A N 0.334 123.039 122.820 -0.191 0.000 2.485 68 A HA 0.779 5.099 4.320 0.000 0.000 0.292 68 A C -0.856 176.585 177.584 -0.239 0.000 1.147 68 A CA -0.445 51.471 52.037 -0.202 0.000 0.750 68 A CB 1.676 20.581 19.000 -0.159 0.000 1.331 68 A HN -0.023 nan 8.150 nan 0.000 0.419 69 T N 1.525 116.006 114.554 -0.122 0.000 3.335 69 T HA 0.390 4.740 4.350 0.000 0.000 0.321 69 T C -0.962 173.769 174.700 0.052 0.000 0.960 69 T CA -0.261 61.833 62.100 -0.010 0.000 1.034 69 T CB 0.256 69.079 68.868 -0.075 0.000 1.040 69 T HN 0.499 nan 8.240 nan 0.000 0.454 70 L N 4.025 125.368 121.223 0.201 0.000 2.326 70 L HA 0.693 5.033 4.340 0.000 0.000 0.278 70 L C 0.903 177.831 176.870 0.096 0.000 1.092 70 L CA -0.529 54.347 54.840 0.061 0.000 0.810 70 L CB 0.911 42.982 42.059 0.020 0.000 1.153 70 L HN 0.717 nan 8.230 nan 0.000 0.439 71 T N -0.143 114.482 114.554 0.119 0.000 2.883 71 T HA 0.864 5.214 4.350 0.000 0.000 0.296 71 T C -0.738 174.107 174.700 0.242 0.000 1.117 71 T CA -0.826 61.357 62.100 0.138 0.000 1.006 71 T CB 2.388 71.305 68.868 0.081 0.000 1.191 71 T HN 0.713 nan 8.240 nan 0.000 0.508 72 A N 0.727 123.667 122.820 0.200 0.000 2.475 72 A HA 0.722 5.042 4.320 0.000 0.000 0.301 72 A C -1.356 176.350 177.584 0.204 0.000 1.059 72 A CA -0.723 51.446 52.037 0.220 0.000 0.710 72 A CB 1.759 20.818 19.000 0.098 0.000 1.288 72 A HN 0.914 nan 8.150 nan 0.000 0.408 73 D N 1.601 122.152 120.400 0.252 0.000 2.461 73 D HA 0.273 4.913 4.640 0.000 0.000 0.240 73 D C 0.448 176.806 176.300 0.097 0.000 1.094 73 D CA -0.301 53.810 54.000 0.185 0.000 0.868 73 D CB 1.051 42.036 40.800 0.310 0.000 1.062 73 D HN 0.538 nan 8.370 nan 0.000 0.530 74 K N 0.947 121.375 120.400 0.047 0.000 2.097 74 K HA -0.138 4.182 4.320 0.000 0.000 0.206 74 K C 2.117 178.725 176.600 0.014 0.000 1.049 74 K CA 1.394 57.691 56.287 0.017 0.000 0.933 74 K CB 0.152 32.651 32.500 -0.001 0.000 0.717 74 K HN 0.388 nan 8.250 nan 0.000 0.442 75 S N 0.976 116.689 115.700 0.021 0.000 2.338 75 S HA -0.141 4.329 4.470 0.000 0.000 0.218 75 S C 2.012 176.623 174.600 0.017 0.000 1.032 75 S CA 1.431 59.640 58.200 0.015 0.000 0.999 75 S CB -0.575 62.635 63.200 0.015 0.000 0.905 75 S HN 0.280 nan 8.310 nan 0.000 0.439 76 S N 1.850 117.573 115.700 0.038 0.000 2.720 76 S HA 0.133 4.603 4.470 0.000 0.000 0.222 76 S C 0.707 175.317 174.600 0.017 0.000 0.958 76 S CA 0.309 58.532 58.200 0.038 0.000 0.943 76 S CB -1.337 61.909 63.200 0.077 0.000 0.779 76 S HN 1.246 nan 8.310 nan 0.000 0.526 77 S N 0.072 115.776 115.700 0.007 0.000 3.229 77 S HA -0.154 4.316 4.470 0.000 0.000 0.319 77 S C -0.029 174.544 174.600 -0.045 0.000 0.897 77 S CA 0.675 58.865 58.200 -0.018 0.000 1.333 77 S CB -2.567 60.611 63.200 -0.037 0.000 0.914 77 S HN 0.617 nan 8.310 nan 0.000 0.498 78 T N 1.515 116.044 114.554 -0.041 0.000 2.848 78 T HA 0.741 5.091 4.350 0.000 0.000 0.285 78 T C 0.159 174.696 174.700 -0.272 0.000 0.995 78 T CA -0.010 61.972 62.100 -0.197 0.000 0.970 78 T CB 1.839 70.559 68.868 -0.247 0.000 0.976 78 T HN 0.899 nan 8.240 nan 0.000 0.441 79 A N 2.711 125.355 122.820 -0.293 0.000 2.303 79 A HA 0.884 5.204 4.320 0.000 0.000 0.317 79 A C -1.083 176.336 177.584 -0.275 0.000 1.149 79 A CA -0.544 51.444 52.037 -0.081 0.000 0.822 79 A CB 0.348 19.435 19.000 0.145 0.000 1.131 79 A HN 0.755 nan 8.150 nan 0.000 0.493 80 F N 0.904 120.978 119.950 0.207 0.000 2.539 80 F HA 0.459 4.986 4.527 0.000 0.000 0.328 80 F C 0.003 175.676 175.800 -0.211 0.000 1.148 80 F CA -0.240 57.780 58.000 0.032 0.000 0.940 80 F CB 2.151 41.145 39.000 -0.011 0.000 1.194 80 F HN 0.584 nan 8.300 nan 0.000 0.438 81 M N 3.940 123.265 119.600 -0.459 0.000 2.180 81 M HA 0.439 4.919 4.480 0.000 0.000 0.350 81 M C -0.947 175.111 176.300 -0.404 0.000 1.125 81 M CA -0.730 54.128 55.300 -0.737 0.000 1.031 81 M CB 1.165 32.800 32.600 -1.609 0.000 1.623 81 M HN 0.593 nan 8.290 nan 0.000 0.451 82 Q N 5.842 125.482 119.800 -0.266 0.000 2.431 82 Q HA 0.480 4.820 4.340 0.000 0.000 0.249 82 Q C -2.135 173.737 176.000 -0.213 0.000 1.025 82 Q CA -0.059 55.632 55.803 -0.188 0.000 0.835 82 Q CB 0.618 29.284 28.738 -0.120 0.000 1.207 82 Q HN 0.856 nan 8.270 nan 0.000 0.490 83 L N 3.108 124.191 121.223 -0.234 0.000 2.272 83 L HA 0.628 4.968 4.340 0.000 0.000 0.289 83 L C -0.002 176.780 176.870 -0.147 0.000 1.032 83 L CA -0.587 54.121 54.840 -0.220 0.000 0.810 83 L CB 1.355 43.234 42.059 -0.300 0.000 1.205 83 L HN 0.767 nan 8.230 nan 0.000 0.422 84 S N 0.595 116.225 115.700 -0.116 0.000 2.671 84 S HA 0.523 4.993 4.470 0.000 0.000 0.299 84 S C -0.022 174.542 174.600 -0.060 0.000 1.116 84 S CA -0.785 57.366 58.200 -0.082 0.000 0.912 84 S CB 1.776 64.929 63.200 -0.079 0.000 1.130 84 S HN 0.494 nan 8.310 nan 0.000 0.501 85 S N 0.526 116.200 115.700 -0.044 0.000 3.242 85 S HA -0.110 4.360 4.470 0.000 0.000 0.357 85 S C -0.146 174.443 174.600 -0.019 0.000 0.897 85 S CA 0.300 58.483 58.200 -0.028 0.000 1.349 85 S CB -1.862 61.322 63.200 -0.027 0.000 0.981 85 S HN 0.555 nan 8.310 nan 0.000 0.558 86 L N 1.851 123.067 121.223 -0.012 0.000 2.375 86 L HA 0.734 5.074 4.340 0.000 0.000 0.268 86 L C 0.923 177.802 176.870 0.015 0.000 1.058 86 L CA -0.605 54.237 54.840 0.003 0.000 0.803 86 L CB 1.618 43.680 42.059 0.004 0.000 1.212 86 L HN 0.583 nan 8.230 nan 0.000 0.451 87 T N -3.728 110.842 114.554 0.026 0.000 2.865 87 T HA 0.200 4.550 4.350 0.000 0.000 0.294 87 T C 0.890 175.615 174.700 0.041 0.000 1.119 87 T CA -0.058 62.060 62.100 0.030 0.000 1.007 87 T CB 1.494 70.377 68.868 0.025 0.000 1.225 87 T HN 0.633 nan 8.240 nan 0.000 0.515 88 S N -0.024 115.701 115.700 0.041 0.000 2.392 88 S HA -0.267 4.203 4.470 0.000 0.000 0.232 88 S C 1.670 176.292 174.600 0.037 0.000 1.041 88 S CA 1.874 60.101 58.200 0.046 0.000 1.026 88 S CB -1.075 62.151 63.200 0.043 0.000 0.845 88 S HN 0.854 nan 8.310 nan 0.000 0.465 89 E N 1.180 121.400 120.200 0.032 0.000 2.169 89 E HA -0.250 4.100 4.350 0.000 0.000 0.202 89 E C 0.854 177.477 176.600 0.037 0.000 1.016 89 E CA 1.724 58.141 56.400 0.028 0.000 0.817 89 E CB -0.251 29.469 29.700 0.033 0.000 0.736 89 E HN 0.639 nan 8.360 nan 0.000 0.462 90 D N -0.027 120.409 120.400 0.059 0.000 2.355 90 D HA 0.012 4.652 4.640 0.000 0.000 0.218 90 D C -0.045 176.337 176.300 0.138 0.000 1.004 90 D CA 0.232 54.297 54.000 0.109 0.000 0.880 90 D CB 0.250 41.111 40.800 0.102 0.000 0.911 90 D HN -0.068 nan 8.370 nan 0.000 0.528 91 S N 0.696 116.440 115.700 0.074 0.000 2.488 91 S HA 0.516 4.986 4.470 0.000 0.000 0.278 91 S C 0.257 174.843 174.600 -0.024 0.000 1.259 91 S CA -0.393 57.842 58.200 0.059 0.000 1.061 91 S CB 1.140 64.366 63.200 0.044 0.000 0.910 91 S HN 0.324 nan 8.310 nan 0.000 0.491 92 A N 3.017 125.798 122.820 -0.065 0.000 2.544 92 A HA 0.600 4.920 4.320 0.000 0.000 0.291 92 A C -1.035 176.367 177.584 -0.304 0.000 1.055 92 A CA -0.775 51.108 52.037 -0.257 0.000 0.651 92 A CB 0.558 19.287 19.000 -0.452 0.000 1.296 92 A HN 0.505 nan 8.150 nan 0.000 0.431 93 V N 0.941 120.658 119.914 -0.328 0.000 2.555 93 V HA 0.305 4.425 4.120 0.000 0.000 0.286 93 V C -1.023 174.772 176.094 -0.498 0.000 1.044 93 V CA 0.452 62.542 62.300 -0.350 0.000 1.026 93 V CB 0.122 31.713 31.823 -0.386 0.000 0.981 93 V HN 0.630 nan 8.190 nan 0.000 0.480 94 Y N 4.560 124.744 120.300 -0.194 0.000 2.388 94 Y HA 0.505 5.055 4.550 0.000 0.000 0.328 94 Y C -0.133 175.743 175.900 -0.040 0.000 0.963 94 Y CA -0.660 57.431 58.100 -0.015 0.000 1.240 94 Y CB 0.795 39.328 38.460 0.122 0.000 1.118 94 Y HN 0.539 nan 8.280 nan 0.000 0.484 95 Y N 2.047 122.519 120.300 0.286 0.000 2.304 95 Y HA 0.390 4.940 4.550 0.000 0.000 0.327 95 Y C 0.849 176.759 175.900 0.017 0.000 1.209 95 Y CA -1.003 57.216 58.100 0.200 0.000 1.299 95 Y CB 0.684 39.352 38.460 0.346 0.000 1.249 95 Y HN 0.650 nan 8.280 nan 0.000 0.519 96 c N 0.888 119.385 118.600 -0.172 0.000 2.399 96 c HA 1.023 5.593 4.570 0.000 0.000 0.348 96 c C -0.147 173.660 174.090 -0.471 0.000 1.183 96 c CA -0.631 55.251 56.329 -0.745 0.000 2.023 96 c CB 0.479 42.110 42.510 -1.466 0.000 2.361 96 c HN 1.064 nan 8.230 nan 0.000 0.521 97 A N 2.288 124.738 122.820 -0.617 0.000 2.609 97 A HA 0.878 5.198 4.320 0.000 0.000 0.291 97 A C -1.062 176.326 177.584 -0.327 0.000 1.096 97 A CA -0.703 50.954 52.037 -0.634 0.000 0.684 97 A CB 1.353 19.489 19.000 -1.440 0.000 1.282 97 A HN 1.109 nan 8.150 nan 0.000 0.412 98 R N 1.043 121.445 120.500 -0.164 0.000 2.445 98 R HA 0.522 4.862 4.340 0.000 0.000 0.308 98 R C -1.114 175.283 176.300 0.162 0.000 0.961 98 R CA -0.239 55.881 56.100 0.033 0.000 0.862 98 R CB 1.310 31.618 30.300 0.013 0.000 1.144 98 R HN 0.823 nan 8.270 nan 0.000 0.447 99 E N 3.724 124.095 120.200 0.285 0.000 2.210 99 E HA 0.225 4.575 4.350 0.000 0.000 0.266 99 E C -0.335 176.372 176.600 0.179 0.000 0.883 99 E CA -0.707 55.810 56.400 0.194 0.000 0.761 99 E CB 1.154 31.014 29.700 0.266 0.000 1.156 99 E HN 0.508 nan 8.360 nan 0.000 0.412 100 R N 2.154 122.668 120.500 0.024 0.000 2.547 100 R HA 0.122 4.462 4.340 0.000 0.000 0.258 100 R C 0.814 177.155 176.300 0.067 0.000 1.115 100 R CA 0.553 56.700 56.100 0.078 0.000 1.152 100 R CB -0.456 29.853 30.300 0.015 0.000 1.221 100 R HN 0.836 nan 8.270 nan 0.000 0.539 101 G N 2.550 111.440 108.800 0.150 0.000 2.258 101 G HA2 -0.302 3.658 3.960 0.000 0.000 0.274 101 G HA3 -0.302 3.658 3.960 0.000 0.000 0.274 101 G C 0.099 174.941 174.900 -0.096 0.000 1.021 101 G CA 0.874 46.034 45.100 0.100 0.000 0.798 101 G HN 0.525 nan 8.290 nan 0.000 0.507 102 D N -1.822 118.437 120.400 -0.235 0.000 2.501 102 D HA 0.417 5.057 4.640 0.000 0.000 0.224 102 D C 1.596 177.645 176.300 -0.417 0.000 1.202 102 D CA 0.215 54.030 54.000 -0.309 0.000 0.829 102 D CB -0.327 40.276 40.800 -0.327 0.000 1.023 102 D HN 1.370 nan 8.370 nan 0.000 0.499 103 G N 0.019 108.568 108.800 -0.419 0.000 2.195 103 G HA2 -0.253 3.707 3.960 0.000 0.000 0.246 103 G HA3 -0.253 3.707 3.960 0.000 0.000 0.246 103 G C -0.043 174.573 174.900 -0.473 0.000 0.984 103 G CA 0.469 45.335 45.100 -0.390 0.000 0.633 103 G HN 0.581 nan 8.290 nan 0.000 0.525 104 Y N -1.458 118.585 120.300 -0.428 0.000 2.605 104 Y HA 0.783 5.333 4.550 0.000 0.000 0.343 104 Y C -0.403 175.187 175.900 -0.516 0.000 1.036 104 Y CA -3.523 54.252 58.100 -0.541 0.000 1.065 104 Y CB 0.777 39.087 38.460 -0.250 0.000 1.288 104 Y HN 0.003 nan 8.280 nan 0.000 0.481 105 F N 1.616 121.653 119.950 0.145 0.000 2.334 105 F HA 0.595 5.122 4.527 0.000 0.000 0.365 105 F C 1.180 177.076 175.800 0.161 0.000 1.124 105 F CA -0.470 57.498 58.000 -0.054 0.000 1.166 105 F CB 1.209 39.946 39.000 -0.439 0.000 1.355 105 F HN 0.891 nan 8.300 nan 0.000 0.532 106 A N 2.736 125.758 122.820 0.337 0.000 1.902 106 A HA 0.036 4.356 4.320 0.000 0.000 0.217 106 A C 0.794 178.536 177.584 0.262 0.000 1.181 106 A CA 1.633 53.866 52.037 0.327 0.000 0.623 106 A CB -0.276 18.900 19.000 0.293 0.000 0.818 106 A HN 0.565 nan 8.150 nan 0.000 0.443 107 V N -6.294 113.717 119.914 0.162 0.000 2.841 107 V HA 0.748 4.868 4.120 0.000 0.000 0.310 107 V C -1.538 174.565 176.094 0.015 0.000 1.090 107 V CA -1.407 60.995 62.300 0.170 0.000 0.930 107 V CB 1.251 33.140 31.823 0.110 0.000 1.014 107 V HN 0.356 nan 8.190 nan 0.000 0.425 108 W N 1.539 122.843 121.300 0.005 0.000 2.689 108 W HA 0.830 5.490 4.660 0.000 0.000 0.340 108 W C 0.781 177.295 176.519 -0.009 0.000 1.060 108 W CA -0.087 57.235 57.345 -0.037 0.000 1.218 108 W CB 2.065 31.465 29.460 -0.101 0.000 1.410 108 W HN 1.065 nan 8.180 nan 0.000 0.528 109 G N 0.392 109.315 108.800 0.205 0.000 2.684 109 G HA2 0.398 4.358 3.960 0.000 0.000 0.255 109 G HA3 0.398 4.358 3.960 0.000 0.000 0.255 109 G C 0.634 175.704 174.900 0.284 0.000 1.219 109 G CA -0.003 45.193 45.100 0.160 0.000 0.901 109 G HN 0.727 nan 8.290 nan 0.000 0.548 110 A N -0.942 121.985 122.820 0.179 0.000 2.169 110 A HA 0.542 4.862 4.320 0.000 0.000 0.212 110 A C 1.504 179.173 177.584 0.141 0.000 1.153 110 A CA 1.408 53.550 52.037 0.176 0.000 0.756 110 A CB -0.849 18.198 19.000 0.079 0.000 0.813 110 A HN 2.579 nan 8.150 nan 0.000 0.471 111 G N -2.056 106.785 108.800 0.069 0.000 2.705 111 G HA2 0.037 3.997 3.960 0.000 0.000 0.686 111 G HA3 0.037 3.997 3.960 0.000 0.000 0.686 111 G C -0.431 174.404 174.900 -0.109 0.000 1.285 111 G CA -0.325 44.667 45.100 -0.179 0.000 0.800 111 G HN 0.627 nan 8.290 nan 0.000 0.611 112 T N 1.749 116.264 114.554 -0.065 0.000 2.786 112 T HA 0.600 4.950 4.350 0.000 0.000 0.283 112 T C 0.437 175.133 174.700 -0.007 0.000 0.992 112 T CA -0.047 62.051 62.100 -0.002 0.000 0.954 112 T CB 1.375 70.291 68.868 0.080 0.000 0.934 112 T HN 0.759 nan 8.240 nan 0.000 0.440 113 T N 3.780 118.304 114.554 -0.049 0.000 2.738 113 T HA 0.292 4.642 4.350 0.000 0.000 0.294 113 T C 0.300 174.995 174.700 -0.007 0.000 0.914 113 T CA -0.313 61.752 62.100 -0.058 0.000 1.052 113 T CB -0.068 68.739 68.868 -0.102 0.000 0.897 113 T HN 0.308 nan 8.240 nan 0.000 0.522 114 V N 5.056 125.014 119.914 0.073 0.000 2.383 114 V HA 0.388 4.508 4.120 0.000 0.000 0.275 114 V C 0.537 176.666 176.094 0.059 0.000 1.036 114 V CA -0.654 61.703 62.300 0.095 0.000 0.889 114 V CB 1.337 33.283 31.823 0.206 0.000 0.985 114 V HN 0.852 nan 8.190 nan 0.000 0.459 115 T N 4.308 118.873 114.554 0.018 0.000 2.829 115 T HA 0.567 4.917 4.350 0.000 0.000 0.280 115 T C -0.395 174.341 174.700 0.060 0.000 0.999 115 T CA -0.466 61.644 62.100 0.016 0.000 0.983 115 T CB 1.822 70.644 68.868 -0.077 0.000 0.968 115 T HN 0.310 nan 8.240 nan 0.000 0.446 116 V N 3.792 123.759 119.914 0.088 0.000 2.304 116 V HA 0.726 4.846 4.120 0.000 0.000 0.278 116 V C 0.038 176.209 176.094 0.128 0.000 1.018 116 V CA -0.364 61.993 62.300 0.094 0.000 0.814 116 V CB 0.467 32.333 31.823 0.070 0.000 1.021 116 V HN 1.131 nan 8.190 nan 0.000 0.440 117 S N 2.826 118.623 115.700 0.160 0.000 2.703 117 S HA 0.412 4.882 4.470 0.000 0.000 0.273 117 S C 0.587 175.256 174.600 0.116 0.000 1.178 117 S CA 0.145 58.434 58.200 0.147 0.000 0.838 117 S CB 1.637 64.967 63.200 0.217 0.000 1.178 117 S HN 0.702 nan 8.310 nan 0.000 0.494 118 S N 0.290 116.022 115.700 0.053 0.000 2.503 118 S HA 0.516 4.986 4.470 0.000 0.000 0.215 118 S C 1.056 175.651 174.600 -0.008 0.000 1.003 118 S CA 0.207 58.422 58.200 0.025 0.000 0.910 118 S CB -0.702 62.496 63.200 -0.003 0.000 0.790 118 S HN 1.456 nan 8.310 nan 0.000 0.514 119 A N 2.968 125.730 122.820 -0.096 0.000 2.561 119 A HA 0.292 4.612 4.320 0.000 0.000 0.234 119 A C 0.394 177.927 177.584 -0.086 0.000 1.055 119 A CA 0.031 51.895 52.037 -0.287 0.000 0.756 119 A CB 0.116 18.557 19.000 -0.932 0.000 0.986 119 A HN 0.268 nan 8.150 nan 0.000 0.505 120 K N 1.770 122.123 120.400 -0.079 0.000 2.270 120 K HA 0.233 4.553 4.320 0.000 0.000 0.276 120 K C 0.247 176.963 176.600 0.192 0.000 1.023 120 K CA 0.037 56.357 56.287 0.056 0.000 0.955 120 K CB 0.372 32.883 32.500 0.017 0.000 0.975 120 K HN 0.698 nan 8.250 nan 0.000 0.471 121 T N 2.433 117.127 114.554 0.233 0.000 2.902 121 T HA 0.103 4.453 4.350 0.000 0.000 0.301 121 T C 0.011 174.834 174.700 0.206 0.000 1.012 121 T CA 0.362 62.634 62.100 0.286 0.000 1.151 121 T CB 0.143 69.139 68.868 0.214 0.000 0.946 121 T HN 0.336 nan 8.240 nan 0.000 0.542 122 T N 6.673 121.366 114.554 0.232 0.000 2.881 122 T HA 0.438 4.788 4.350 0.000 0.000 0.291 122 T C -2.467 172.238 174.700 0.008 0.000 0.990 122 T CA -1.242 60.929 62.100 0.119 0.000 0.976 122 T CB 1.808 70.748 68.868 0.121 0.000 0.970 122 T HN 0.333 nan 8.240 nan 0.000 0.438 123 P HA 0.326 nan 4.420 nan 0.000 0.274 123 P C -2.805 174.376 177.300 -0.199 0.000 1.246 123 P CA -1.707 61.249 63.100 -0.241 0.000 0.795 123 P CB -0.241 31.398 31.700 -0.102 0.000 1.006 124 P HA 0.175 nan 4.420 nan 0.000 0.286 124 P C -0.510 176.704 177.300 -0.144 0.000 1.261 124 P CA -0.273 62.739 63.100 -0.147 0.000 0.821 124 P CB 0.669 32.195 31.700 -0.290 0.000 1.013 125 S N 0.999 116.615 115.700 -0.141 0.000 2.475 125 S HA 0.348 4.818 4.470 0.000 0.000 0.281 125 S C -0.065 174.215 174.600 -0.534 0.000 1.198 125 S CA -0.469 57.522 58.200 -0.349 0.000 1.063 125 S CB 0.200 63.193 63.200 -0.344 0.000 0.972 125 S HN 0.181 nan 8.310 nan 0.000 0.486 126 V N 5.473 125.043 119.914 -0.574 0.000 2.378 126 V HA 0.452 4.572 4.120 0.000 0.000 0.288 126 V C -1.387 174.446 176.094 -0.435 0.000 1.016 126 V CA -0.698 61.346 62.300 -0.426 0.000 0.840 126 V CB 0.535 32.227 31.823 -0.218 0.000 0.994 126 V HN 0.763 nan 8.190 nan 0.000 0.431 127 Y N 4.917 125.239 120.300 0.037 0.000 2.376 127 Y HA 0.588 5.138 4.550 0.000 0.000 0.340 127 Y C -2.344 173.594 175.900 0.063 0.000 0.965 127 Y CA -3.352 54.776 58.100 0.047 0.000 1.078 127 Y CB 1.547 40.036 38.460 0.048 0.000 1.193 127 Y HN 0.445 nan 8.280 nan 0.000 0.452 128 P HA 0.183 nan 4.420 nan 0.000 0.270 128 P C -0.815 176.592 177.300 0.177 0.000 1.227 128 P CA -0.024 63.188 63.100 0.186 0.000 0.788 128 P CB 0.659 32.465 31.700 0.177 0.000 0.926 129 L N 0.528 121.847 121.223 0.161 0.000 2.490 129 L HA 0.543 4.883 4.340 0.000 0.000 0.256 129 L C -0.136 176.784 176.870 0.082 0.000 1.089 129 L CA -0.494 54.418 54.840 0.120 0.000 0.916 129 L CB 1.015 43.145 42.059 0.117 0.000 1.188 129 L HN 0.318 nan 8.230 nan 0.000 0.476 130 A N 2.492 125.376 122.820 0.107 0.000 2.306 130 A HA 0.957 5.277 4.320 0.000 0.000 0.330 130 A C -2.394 175.248 177.584 0.097 0.000 1.146 130 A CA -1.369 50.736 52.037 0.113 0.000 0.827 130 A CB 0.433 19.608 19.000 0.292 0.000 1.178 130 A HN 0.334 nan 8.150 nan 0.000 0.490 131 P HA 0.346 nan 4.420 nan 0.000 0.271 131 P C 0.310 177.668 177.300 0.097 0.000 1.233 131 P CA 0.047 63.192 63.100 0.075 0.000 0.789 131 P CB 0.462 32.209 31.700 0.078 0.000 0.951 132 G N -0.578 108.262 108.800 0.067 0.000 2.425 132 G HA2 0.327 4.287 3.960 0.000 0.000 0.302 132 G HA3 0.327 4.287 3.960 0.000 0.000 0.302 132 G C 0.904 175.839 174.900 0.058 0.000 1.159 132 G CA -0.382 44.754 45.100 0.059 0.000 0.865 132 G HN 0.458 nan 8.290 nan 0.000 0.515 133 S N 0.398 116.128 115.700 0.050 0.000 2.469 133 S HA -0.046 4.424 4.470 0.000 0.000 0.238 133 S C 2.036 176.657 174.600 0.035 0.000 0.998 133 S CA 0.983 59.210 58.200 0.044 0.000 0.957 133 S CB 0.062 63.283 63.200 0.034 0.000 0.764 133 S HN 0.875 nan 8.310 nan 0.000 0.514 134 A N 0.782 123.621 122.820 0.031 0.000 2.251 134 A HA 0.693 5.013 4.320 0.000 0.000 0.209 134 A C 1.180 178.779 177.584 0.025 0.000 1.187 134 A CA 0.256 52.308 52.037 0.024 0.000 0.823 134 A CB -0.427 18.585 19.000 0.019 0.000 0.846 134 A HN 0.630 nan 8.150 nan 0.000 0.486 135 A N 1.549 124.388 122.820 0.032 0.000 2.437 135 A HA 0.498 4.818 4.320 0.000 0.000 0.303 135 A C 0.343 177.948 177.584 0.035 0.000 1.324 135 A CA -0.668 51.388 52.037 0.031 0.000 0.983 135 A CB -0.431 18.590 19.000 0.034 0.000 1.142 135 A HN 0.593 nan 8.150 nan 0.000 0.541 136 Q N 1.486 121.302 119.800 0.027 0.000 2.469 136 Q HA 0.388 4.728 4.340 0.000 0.000 0.279 136 Q C 0.216 176.233 176.000 0.028 0.000 1.097 136 Q CA 0.512 56.331 55.803 0.027 0.000 0.951 136 Q CB 0.050 28.799 28.738 0.019 0.000 1.297 136 Q HN 0.545 nan 8.270 nan 0.000 0.465 137 T N 0.463 115.036 114.554 0.031 0.000 2.893 137 T HA 0.497 4.847 4.350 0.000 0.000 0.293 137 T C -0.407 174.306 174.700 0.023 0.000 1.027 137 T CA -0.715 61.403 62.100 0.031 0.000 0.988 137 T CB 0.720 69.621 68.868 0.054 0.000 1.043 137 T HN 0.829 nan 8.240 nan 0.000 0.461 138 N N 1.872 120.580 118.700 0.014 0.000 2.669 138 N HA 0.174 4.914 4.740 0.000 0.000 0.306 138 N C 1.417 176.934 175.510 0.011 0.000 1.352 138 N CA 0.139 53.194 53.050 0.010 0.000 0.886 138 N CB -0.218 38.271 38.487 0.003 0.000 1.107 138 N HN 0.626 nan 8.380 nan 0.000 0.534 139 S N -1.746 113.957 115.700 0.005 0.000 2.561 139 S HA 0.126 4.596 4.470 0.000 0.000 0.225 139 S C 0.724 175.324 174.600 -0.001 0.000 0.977 139 S CA 0.111 58.314 58.200 0.005 0.000 0.926 139 S CB -0.300 62.901 63.200 0.002 0.000 0.769 139 S HN 0.495 nan 8.310 nan 0.000 0.533 140 M N 0.789 120.382 119.600 -0.012 0.000 2.852 140 M HA 0.721 5.201 4.480 0.000 0.000 0.301 140 M C -1.374 174.902 176.300 -0.040 0.000 1.229 140 M CA -1.001 54.279 55.300 -0.033 0.000 0.832 140 M CB 2.400 34.970 32.600 -0.049 0.000 1.726 140 M HN 0.026 nan 8.290 nan 0.000 0.497 141 V N 0.404 120.266 119.914 -0.087 0.000 2.737 141 V HA 0.543 4.663 4.120 0.000 0.000 0.298 141 V C -1.611 174.347 176.094 -0.227 0.000 1.163 141 V CA -0.243 61.982 62.300 -0.124 0.000 0.925 141 V CB 2.116 33.884 31.823 -0.091 0.000 1.037 141 V HN 0.832 nan 8.190 nan 0.000 0.433 142 T N 8.605 123.033 114.554 -0.210 0.000 2.733 142 T HA 0.650 5.000 4.350 0.000 0.000 0.294 142 T C -0.122 174.399 174.700 -0.298 0.000 0.956 142 T CA -0.097 61.856 62.100 -0.245 0.000 0.987 142 T CB 0.561 69.340 68.868 -0.148 0.000 0.920 142 T HN 0.584 nan 8.240 nan 0.000 0.470 143 L N 1.945 122.920 121.223 -0.412 0.000 2.299 143 L HA 1.004 5.344 4.340 0.000 0.000 0.268 143 L C 0.782 177.502 176.870 -0.250 0.000 1.012 143 L CA -1.074 53.537 54.840 -0.382 0.000 0.816 143 L CB 1.650 43.362 42.059 -0.577 0.000 1.355 143 L HN 0.779 nan 8.230 nan 0.000 0.457 144 G N -1.136 107.653 108.800 -0.017 0.000 2.488 144 G HA2 0.553 4.513 3.960 0.000 0.000 0.301 144 G HA3 0.553 4.513 3.960 0.000 0.000 0.301 144 G C -1.723 173.424 174.900 0.412 0.000 1.339 144 G CA -0.191 45.057 45.100 0.246 0.000 0.803 144 G HN 0.974 nan 8.290 nan 0.000 0.482 145 c N -1.625 117.224 118.600 0.414 0.000 3.291 145 c HA 0.879 5.449 4.570 0.000 0.000 0.316 145 c C -1.172 173.024 174.090 0.177 0.000 1.391 145 c CA -1.120 55.345 56.329 0.226 0.000 1.394 145 c CB 0.923 43.496 42.510 0.106 0.000 1.744 145 c HN 1.309 nan 8.230 nan 0.000 0.461 146 L N 1.995 123.300 121.223 0.136 0.000 2.345 146 L HA 0.702 5.042 4.340 0.000 0.000 0.274 146 L C -0.621 176.286 176.870 0.062 0.000 0.999 146 L CA -0.383 54.541 54.840 0.140 0.000 0.849 146 L CB 1.111 43.289 42.059 0.199 0.000 1.220 146 L HN 0.717 nan 8.230 nan 0.000 0.422 147 V N 5.408 125.365 119.914 0.072 0.000 2.427 147 V HA 0.406 4.526 4.120 0.000 0.000 0.268 147 V C 0.266 176.462 176.094 0.170 0.000 1.046 147 V CA -0.296 62.030 62.300 0.044 0.000 0.970 147 V CB 0.780 32.614 31.823 0.018 0.000 1.001 147 V HN 0.783 nan 8.190 nan 0.000 0.476 148 K N 3.299 123.769 120.400 0.117 0.000 2.426 148 K HA 0.629 4.949 4.320 0.000 0.000 0.251 148 K C 0.414 177.123 176.600 0.181 0.000 0.941 148 K CA -0.105 56.285 56.287 0.171 0.000 0.808 148 K CB 1.887 34.484 32.500 0.162 0.000 1.265 148 K HN 0.913 nan 8.250 nan 0.000 0.432 149 G N 3.396 112.286 108.800 0.149 0.000 2.374 149 G HA2 -0.264 3.696 3.960 0.000 0.000 0.289 149 G HA3 -0.264 3.696 3.960 0.000 0.000 0.289 149 G C -0.920 174.071 174.900 0.151 0.000 1.004 149 G CA 1.051 46.207 45.100 0.093 0.000 1.292 149 G HN 0.613 nan 8.290 nan 0.000 0.502 150 Y N -1.490 118.864 120.300 0.090 0.000 2.605 150 Y HA 0.887 5.437 4.550 0.000 0.000 0.343 150 Y C -0.671 175.431 175.900 0.337 0.000 1.036 150 Y CA -2.949 55.201 58.100 0.084 0.000 1.065 150 Y CB 1.612 40.021 38.460 -0.084 0.000 1.288 150 Y HN 0.592 nan 8.280 nan 0.000 0.481 151 F N 2.811 122.958 119.950 0.328 0.000 2.669 151 F HA 0.620 5.147 4.527 0.000 0.000 0.315 151 F C -3.084 172.961 175.800 0.410 0.000 1.109 151 F CA -1.851 56.348 58.000 0.332 0.000 1.028 151 F CB 2.314 41.368 39.000 0.090 0.000 1.287 151 F HN 0.458 nan 8.300 nan 0.000 0.452 152 P HA 0.246 nan 4.420 nan 0.000 0.301 152 P C -0.880 176.428 177.300 0.013 0.000 1.309 152 P CA -0.267 62.424 63.100 -0.681 0.000 0.782 152 P CB 1.095 32.258 31.700 -0.895 0.000 1.282 153 E N 0.217 120.351 120.200 -0.111 0.000 2.425 153 E HA 0.105 4.455 4.350 0.000 0.000 0.258 153 E C -1.817 174.683 176.600 -0.165 0.000 1.151 153 E CA -0.595 55.731 56.400 -0.124 0.000 0.958 153 E CB -0.434 29.025 29.700 -0.402 0.000 0.968 153 E HN 0.428 nan 8.360 nan 0.000 0.451 154 P HA 0.302 nan 4.420 nan 0.000 0.307 154 P C -0.866 176.334 177.300 -0.167 0.000 1.307 154 P CA -0.535 62.491 63.100 -0.123 0.000 0.814 154 P CB 1.063 32.687 31.700 -0.127 0.000 1.311 155 V N -4.979 114.847 119.914 -0.147 0.000 3.001 155 V HA 0.807 4.927 4.120 0.000 0.000 0.314 155 V C -0.746 175.266 176.094 -0.135 0.000 1.099 155 V CA -0.556 61.621 62.300 -0.203 0.000 0.989 155 V CB 1.517 33.121 31.823 -0.365 0.000 1.040 155 V HN 0.458 nan 8.190 nan 0.000 0.434 156 T N 2.304 116.780 114.554 -0.129 0.000 2.847 156 T HA 0.607 4.957 4.350 0.000 0.000 0.291 156 T C -0.683 173.944 174.700 -0.121 0.000 0.998 156 T CA -0.262 61.778 62.100 -0.101 0.000 0.967 156 T CB 1.302 70.119 68.868 -0.085 0.000 0.954 156 T HN 0.722 nan 8.240 nan 0.000 0.441 157 V N 4.535 124.381 119.914 -0.113 0.000 2.370 157 V HA 0.632 4.752 4.120 0.000 0.000 0.283 157 V C 0.760 176.751 176.094 -0.173 0.000 1.023 157 V CA -0.639 61.553 62.300 -0.180 0.000 0.857 157 V CB 1.477 33.207 31.823 -0.154 0.000 0.985 157 V HN 1.025 nan 8.190 nan 0.000 0.443 158 T N 1.488 115.889 114.554 -0.256 0.000 2.938 158 T HA 0.686 5.036 4.350 0.000 0.000 0.285 158 T C -1.279 173.180 174.700 -0.402 0.000 1.028 158 T CA -0.656 61.339 62.100 -0.175 0.000 1.005 158 T CB 1.725 70.539 68.868 -0.091 0.000 1.157 158 T HN 0.480 nan 8.240 nan 0.000 0.550 159 W N 1.118 122.405 121.300 -0.021 0.000 2.647 159 W HA 0.504 5.164 4.660 0.000 0.000 0.328 159 W C -0.198 176.315 176.519 -0.010 0.000 1.018 159 W CA -0.612 56.722 57.345 -0.018 0.000 1.245 159 W CB 0.919 30.360 29.460 -0.032 0.000 1.356 159 W HN 0.819 nan 8.180 nan 0.000 0.443 160 N N 2.591 121.400 118.700 0.182 0.000 2.727 160 N HA -0.247 4.493 4.740 0.000 0.000 0.251 160 N C 0.550 176.096 175.510 0.060 0.000 1.040 160 N CA 1.700 54.817 53.050 0.112 0.000 0.712 160 N CB -1.460 37.106 38.487 0.131 0.000 0.912 160 N HN 0.626 nan 8.380 nan 0.000 0.545 161 S N -3.673 112.036 115.700 0.016 0.000 2.723 161 S HA -0.275 4.195 4.470 0.000 0.000 0.261 161 S C 1.412 176.018 174.600 0.009 0.000 1.294 161 S CA 2.560 60.758 58.200 -0.003 0.000 1.467 161 S CB -1.246 61.956 63.200 0.003 0.000 1.849 161 S HN 1.491 nan 8.310 nan 0.000 0.672 162 G N -0.548 108.275 108.800 0.039 0.000 3.211 162 G HA2 -0.139 3.821 3.960 0.000 0.000 0.202 162 G HA3 -0.139 3.821 3.960 0.000 0.000 0.202 162 G C 0.842 175.774 174.900 0.054 0.000 1.035 162 G CA 0.639 45.765 45.100 0.042 0.000 0.846 162 G HN 1.295 nan 8.290 nan 0.000 0.464 163 S N -0.104 115.627 115.700 0.052 0.000 2.402 163 S HA 0.124 4.594 4.470 0.000 0.000 0.233 163 S C 1.028 175.659 174.600 0.052 0.000 1.030 163 S CA 1.318 59.546 58.200 0.046 0.000 1.003 163 S CB 0.020 63.247 63.200 0.045 0.000 0.813 163 S HN 0.886 nan 8.310 nan 0.000 0.477 164 L N 1.377 122.649 121.223 0.082 0.000 2.275 164 L HA 0.648 4.988 4.340 0.000 0.000 0.288 164 L C 0.623 177.538 176.870 0.076 0.000 1.046 164 L CA 0.009 54.892 54.840 0.072 0.000 0.805 164 L CB 1.504 43.623 42.059 0.101 0.000 1.193 164 L HN 0.261 nan 8.230 nan 0.000 0.426 165 S N 2.102 117.815 115.700 0.020 0.000 4.098 165 S HA 0.187 4.657 4.470 0.000 0.000 0.193 165 S C 0.114 174.696 174.600 -0.031 0.000 1.049 165 S CA 0.516 58.726 58.200 0.016 0.000 1.034 165 S CB -0.384 62.827 63.200 0.017 0.000 1.380 165 S HN 0.749 nan 8.310 nan 0.000 0.629 166 S N 0.872 116.549 115.700 -0.040 0.000 2.546 166 S HA 0.489 4.959 4.470 0.000 0.000 0.290 166 S C 1.091 175.621 174.600 -0.117 0.000 1.290 166 S CA 0.478 58.641 58.200 -0.061 0.000 1.069 166 S CB 0.197 63.370 63.200 -0.045 0.000 0.846 166 S HN 1.943 nan 8.310 nan 0.000 0.495 167 G N 1.054 109.758 108.800 -0.160 0.000 2.148 167 G HA2 -0.168 3.792 3.960 0.000 0.000 0.203 167 G HA3 -0.168 3.792 3.960 0.000 0.000 0.203 167 G C -0.185 174.469 174.900 -0.410 0.000 0.993 167 G CA -0.197 44.740 45.100 -0.272 0.000 0.661 167 G HN 1.180 nan 8.290 nan 0.000 0.518 168 V N 2.565 122.287 119.914 -0.320 0.000 2.417 168 V HA 0.660 4.780 4.120 0.000 0.000 0.291 168 V C -0.276 175.713 176.094 -0.175 0.000 1.024 168 V CA -1.033 61.096 62.300 -0.286 0.000 0.861 168 V CB 1.507 33.288 31.823 -0.070 0.000 0.985 168 V HN 0.331 nan 8.190 nan 0.000 0.436 169 H N 2.175 121.146 119.070 -0.165 0.000 2.495 169 H HA 0.616 5.172 4.556 0.000 0.000 0.348 169 H C -0.337 174.791 175.328 -0.333 0.000 1.113 169 H CA -0.916 54.928 56.048 -0.340 0.000 1.195 169 H CB 2.045 31.463 29.762 -0.574 0.000 1.521 169 H HN 0.539 nan 8.280 nan 0.000 0.509 170 T N 4.664 119.080 114.554 -0.230 0.000 3.068 170 T HA 0.248 4.598 4.350 0.000 0.000 0.364 170 T C 0.032 174.646 174.700 -0.144 0.000 1.161 170 T CA -0.627 61.418 62.100 -0.092 0.000 1.155 170 T CB -0.472 68.416 68.868 0.034 0.000 1.060 170 T HN 0.202 nan 8.240 nan 0.000 0.513 171 F N 2.716 122.728 119.950 0.102 0.000 2.595 171 F HA 0.256 4.783 4.527 0.000 0.000 0.359 171 F C -1.513 174.326 175.800 0.065 0.000 1.147 171 F CA -1.815 56.226 58.000 0.068 0.000 1.341 171 F CB -0.445 38.597 39.000 0.070 0.000 1.104 171 F HN 0.266 nan 8.300 nan 0.000 0.603 172 P HA 0.033 nan 4.420 nan 0.000 0.266 172 P C -0.408 176.986 177.300 0.157 0.000 1.186 172 P CA -0.015 63.165 63.100 0.133 0.000 0.767 172 P CB 0.353 32.118 31.700 0.107 0.000 0.820 173 A N 2.129 125.020 122.820 0.118 0.000 2.275 173 A HA 0.283 4.603 4.320 0.000 0.000 0.276 173 A C 1.157 178.841 177.584 0.166 0.000 1.232 173 A CA 0.788 52.914 52.037 0.149 0.000 0.814 173 A CB -0.393 18.639 19.000 0.054 0.000 1.145 173 A HN 0.510 nan 8.150 nan 0.000 0.508 174 V N -4.751 115.295 119.914 0.220 0.000 3.221 174 V HA 0.398 4.518 4.120 0.000 0.000 0.254 174 V C 0.326 176.518 176.094 0.164 0.000 1.586 174 V CA 0.539 62.942 62.300 0.173 0.000 1.074 174 V CB -0.843 31.042 31.823 0.103 0.000 0.912 174 V HN 2.010 nan 8.190 nan 0.000 0.426 175 L N 1.752 123.065 121.223 0.149 0.000 3.291 175 L HA -0.112 4.228 4.340 0.000 0.000 0.659 175 L C -0.457 176.356 176.870 -0.095 0.000 1.042 175 L CA 1.271 56.023 54.840 -0.147 0.000 1.256 175 L CB -1.349 40.556 42.059 -0.256 0.000 1.596 175 L HN 0.912 nan 8.230 nan 0.000 0.819 176 Q N 3.921 123.666 119.800 -0.092 0.000 2.431 176 Q HA 0.606 4.946 4.340 0.000 0.000 0.249 176 Q C 0.261 176.200 176.000 -0.100 0.000 1.025 176 Q CA 0.831 56.593 55.803 -0.069 0.000 0.835 176 Q CB 0.911 29.630 28.738 -0.031 0.000 1.207 176 Q HN 1.189 nan 8.270 nan 0.000 0.490 177 S N 5.175 120.808 115.700 -0.112 0.000 3.432 177 S HA -0.174 4.296 4.470 0.000 0.000 0.521 177 S C -0.259 174.226 174.600 -0.192 0.000 0.696 177 S CA 0.742 58.865 58.200 -0.129 0.000 1.382 177 S CB -1.205 61.940 63.200 -0.093 0.000 0.981 177 S HN 0.979 nan 8.310 nan 0.000 0.813 178 D N 1.083 121.324 120.400 -0.266 0.000 2.839 178 D HA -0.231 4.409 4.640 0.000 0.000 0.229 178 D C 0.035 176.096 176.300 -0.397 0.000 1.170 178 D CA 1.611 55.351 54.000 -0.434 0.000 0.698 178 D CB -0.915 39.605 40.800 -0.467 0.000 1.067 178 D HN 0.681 nan 8.370 nan 0.000 0.422 179 L N 0.545 121.595 121.223 -0.287 0.000 2.541 179 L HA 0.275 4.615 4.340 0.000 0.000 0.266 179 L C -0.090 176.627 176.870 -0.255 0.000 0.966 179 L CA -0.849 53.877 54.840 -0.189 0.000 0.871 179 L CB 1.282 43.280 42.059 -0.102 0.000 1.232 179 L HN -0.130 nan 8.230 nan 0.000 0.408 180 Y N 1.517 121.653 120.300 -0.274 0.000 2.330 180 Y HA 0.367 4.917 4.550 0.000 0.000 0.341 180 Y C 0.762 176.387 175.900 -0.460 0.000 1.278 180 Y CA 0.379 58.193 58.100 -0.478 0.000 1.453 180 Y CB 1.229 39.170 38.460 -0.865 0.000 1.342 180 Y HN 0.378 nan 8.280 nan 0.000 0.590 181 T N 3.156 117.718 114.554 0.013 0.000 3.193 181 T HA 0.517 4.867 4.350 0.000 0.000 0.332 181 T C -1.613 173.224 174.700 0.229 0.000 1.208 181 T CA -0.775 61.418 62.100 0.156 0.000 1.080 181 T CB 0.919 69.854 68.868 0.111 0.000 1.180 181 T HN 0.508 nan 8.240 nan 0.000 0.469 182 L N -0.060 121.344 121.223 0.302 0.000 2.403 182 L HA 1.050 5.390 4.340 0.000 0.000 0.253 182 L C -0.741 176.270 176.870 0.235 0.000 1.045 182 L CA -0.693 54.303 54.840 0.259 0.000 0.845 182 L CB 1.939 44.162 42.059 0.274 0.000 1.447 182 L HN 0.474 nan 8.230 nan 0.000 0.411 183 S N -0.117 115.749 115.700 0.276 0.000 2.542 183 S HA 0.838 5.308 4.470 0.000 0.000 0.293 183 S C -1.110 173.740 174.600 0.416 0.000 1.089 183 S CA -0.506 57.874 58.200 0.299 0.000 0.961 183 S CB 1.740 65.087 63.200 0.244 0.000 1.062 183 S HN 0.905 nan 8.310 nan 0.000 0.483 184 S N 1.383 117.304 115.700 0.370 0.000 2.548 184 S HA 0.798 5.268 4.470 0.000 0.000 0.286 184 S C -1.088 173.795 174.600 0.471 0.000 1.098 184 S CA -0.528 57.918 58.200 0.411 0.000 0.930 184 S CB 1.233 64.668 63.200 0.391 0.000 1.070 184 S HN 0.826 nan 8.310 nan 0.000 0.480 185 S N 2.578 118.456 115.700 0.298 0.000 2.538 185 S HA 0.782 5.252 4.470 0.000 0.000 0.288 185 S C -1.051 173.312 174.600 -0.395 0.000 1.108 185 S CA -0.646 57.570 58.200 0.027 0.000 0.971 185 S CB 1.419 64.691 63.200 0.119 0.000 1.041 185 S HN 0.859 nan 8.310 nan 0.000 0.483 186 V N 2.069 121.518 119.914 -0.774 0.000 2.815 186 V HA 0.857 4.977 4.120 0.000 0.000 0.314 186 V C -0.907 174.829 176.094 -0.598 0.000 1.064 186 V CA -0.104 61.631 62.300 -0.943 0.000 0.952 186 V CB 2.356 33.197 31.823 -1.636 0.000 1.020 186 V HN 1.128 nan 8.190 nan 0.000 0.439 187 T N 4.752 119.025 114.554 -0.469 0.000 2.949 187 T HA 0.576 4.926 4.350 0.000 0.000 0.300 187 T C -0.800 173.745 174.700 -0.258 0.000 0.988 187 T CA -0.201 61.701 62.100 -0.331 0.000 0.993 187 T CB 1.238 69.948 68.868 -0.264 0.000 0.984 187 T HN 1.053 nan 8.240 nan 0.000 0.442 188 V N 2.140 121.919 119.914 -0.224 0.000 3.046 188 V HA 0.887 5.007 4.120 0.000 0.000 0.316 188 V C -3.005 173.037 176.094 -0.086 0.000 1.104 188 V CA -3.347 58.869 62.300 -0.141 0.000 1.006 188 V CB 1.708 33.457 31.823 -0.123 0.000 1.058 188 V HN 0.471 nan 8.190 nan 0.000 0.440 189 P HA 0.267 nan 4.420 nan 0.000 0.269 189 P C 0.743 178.058 177.300 0.024 0.000 1.209 189 P CA 0.220 63.313 63.100 -0.011 0.000 0.776 189 P CB 0.819 32.518 31.700 -0.001 0.000 0.876 190 S N 1.369 117.088 115.700 0.033 0.000 2.383 190 S HA -0.187 4.283 4.470 0.000 0.000 0.229 190 S C 1.960 176.621 174.600 0.103 0.000 1.030 190 S CA 1.992 60.236 58.200 0.074 0.000 1.002 190 S CB -0.928 62.305 63.200 0.055 0.000 0.829 190 S HN 0.721 nan 8.310 nan 0.000 0.467 191 S N 2.655 118.395 115.700 0.067 0.000 2.353 191 S HA -0.179 4.291 4.470 0.000 0.000 0.222 191 S C 2.071 176.719 174.600 0.080 0.000 1.035 191 S CA 1.656 59.892 58.200 0.059 0.000 1.025 191 S CB -1.054 62.168 63.200 0.037 0.000 0.902 191 S HN 0.653 nan 8.310 nan 0.000 0.440 192 S N -0.276 115.478 115.700 0.089 0.000 2.440 192 S HA -0.088 4.382 4.470 0.000 0.000 0.238 192 S C 0.718 175.433 174.600 0.191 0.000 1.010 192 S CA 0.537 58.800 58.200 0.106 0.000 0.972 192 S CB -0.844 62.407 63.200 0.085 0.000 0.774 192 S HN 0.705 nan 8.310 nan 0.000 0.501 193 W N 2.724 124.018 121.300 -0.009 0.000 1.738 193 W HA 0.363 5.023 4.660 0.000 0.000 0.433 193 W C -1.966 174.555 176.519 0.004 0.000 1.942 193 W CA -1.422 55.921 57.345 -0.003 0.000 2.155 193 W CB -0.727 28.728 29.460 -0.008 0.000 1.489 193 W HN -0.022 nan 8.180 nan 0.000 0.768 194 P HA -0.366 nan 4.420 nan 0.000 0.224 194 P C 1.784 178.867 177.300 -0.362 0.000 1.156 194 P CA 2.734 65.199 63.100 -1.059 0.000 0.839 194 P CB -0.297 30.876 31.700 -0.878 0.000 0.758 195 S N -0.806 114.793 115.700 -0.169 0.000 2.365 195 S HA -0.188 4.282 4.470 0.000 0.000 0.221 195 S C 0.692 175.290 174.600 -0.005 0.000 1.037 195 S CA 1.173 59.336 58.200 -0.061 0.000 1.060 195 S CB -0.481 62.709 63.200 -0.017 0.000 0.974 195 S HN 0.236 nan 8.310 nan 0.000 0.427 196 E N 1.420 121.656 120.200 0.060 0.000 2.216 196 E HA 0.350 4.700 4.350 0.000 0.000 0.279 196 E C -0.396 176.295 176.600 0.152 0.000 0.997 196 E CA -0.373 56.081 56.400 0.090 0.000 0.817 196 E CB 1.446 31.202 29.700 0.093 0.000 1.096 196 E HN 0.227 nan 8.360 nan 0.000 0.393 197 T N 1.452 116.083 114.554 0.128 0.000 2.903 197 T HA 0.154 4.504 4.350 0.000 0.000 0.314 197 T C -0.254 174.578 174.700 0.220 0.000 1.078 197 T CA -0.123 62.077 62.100 0.167 0.000 1.114 197 T CB 0.455 69.392 68.868 0.114 0.000 0.987 197 T HN 0.122 nan 8.240 nan 0.000 0.548 198 V N 3.221 123.303 119.914 0.281 0.000 2.509 198 V HA 0.351 4.471 4.120 0.000 0.000 0.289 198 V C -0.223 176.072 176.094 0.334 0.000 1.026 198 V CA -0.767 61.709 62.300 0.293 0.000 0.872 198 V CB 1.900 33.859 31.823 0.228 0.000 1.017 198 V HN 1.011 nan 8.190 nan 0.000 0.436 199 T N 3.549 118.275 114.554 0.287 0.000 2.824 199 T HA 0.414 4.764 4.350 0.000 0.000 0.282 199 T C -0.116 174.567 174.700 -0.027 0.000 0.993 199 T CA -0.432 61.755 62.100 0.146 0.000 0.967 199 T CB 1.350 70.259 68.868 0.068 0.000 0.960 199 T HN 0.893 nan 8.240 nan 0.000 0.441 200 c N 3.234 121.595 118.600 -0.399 0.000 2.330 200 c HA 0.768 5.338 4.570 0.000 0.000 0.344 200 c C -0.219 173.591 174.090 -0.468 0.000 1.273 200 c CA -1.197 54.574 56.329 -0.930 0.000 1.879 200 c CB -0.961 40.559 42.510 -1.650 0.000 2.376 200 c HN 0.798 nan 8.230 nan 0.000 0.534 201 N N 2.053 120.512 118.700 -0.403 0.000 2.400 201 N HA 0.615 5.355 4.740 0.000 0.000 0.288 201 N C -1.054 174.308 175.510 -0.247 0.000 1.024 201 N CA -0.552 52.353 53.050 -0.241 0.000 0.894 201 N CB 1.784 40.176 38.487 -0.158 0.000 1.173 201 N HN 0.638 nan 8.380 nan 0.000 0.487 202 V N 1.046 120.845 119.914 -0.192 0.000 2.357 202 V HA 0.641 4.761 4.120 0.000 0.000 0.281 202 V C -0.211 175.807 176.094 -0.128 0.000 1.015 202 V CA -0.975 61.217 62.300 -0.180 0.000 0.827 202 V CB 0.864 32.571 31.823 -0.193 0.000 1.018 202 V HN 0.833 nan 8.190 nan 0.000 0.432 203 A N 3.299 126.052 122.820 -0.112 0.000 2.328 203 A HA 0.608 4.928 4.320 0.000 0.000 0.284 203 A C -0.121 177.425 177.584 -0.063 0.000 1.160 203 A CA -0.235 51.756 52.037 -0.077 0.000 0.818 203 A CB 0.214 19.169 19.000 -0.076 0.000 1.087 203 A HN 0.915 nan 8.150 nan 0.000 0.504 204 H N 4.763 123.749 119.070 -0.141 0.000 2.716 204 H HA 0.284 4.840 4.556 0.000 0.000 0.260 204 H C -2.382 172.895 175.328 -0.085 0.000 1.280 204 H CA -1.666 54.290 56.048 -0.153 0.000 1.506 204 H CB 1.417 31.065 29.762 -0.191 0.000 1.514 204 H HN 0.356 nan 8.280 nan 0.000 0.502 205 P HA -0.218 nan 4.420 nan 0.000 0.217 205 P C 1.430 178.624 177.300 -0.178 0.000 1.162 205 P CA 2.549 65.535 63.100 -0.189 0.000 0.901 205 P CB 0.091 31.680 31.700 -0.186 0.000 0.793 206 A N -1.266 121.343 122.820 -0.352 0.000 2.076 206 A HA -0.166 4.154 4.320 0.000 0.000 0.220 206 A C 2.231 179.863 177.584 0.080 0.000 1.160 206 A CA 2.119 54.076 52.037 -0.133 0.000 0.653 206 A CB -1.245 17.670 19.000 -0.143 0.000 0.801 206 A HN 0.189 nan 8.150 nan 0.000 0.455 207 S N -1.828 114.013 115.700 0.236 0.000 2.470 207 S HA 0.153 4.623 4.470 0.000 0.000 0.222 207 S C 0.922 175.592 174.600 0.117 0.000 1.024 207 S CA 0.846 59.191 58.200 0.242 0.000 0.931 207 S CB 0.201 63.589 63.200 0.314 0.000 0.791 207 S HN 0.816 nan 8.310 nan 0.000 0.513 208 S N 1.251 117.000 115.700 0.081 0.000 3.808 208 S HA -0.131 4.339 4.470 0.000 0.000 0.312 208 S C -0.104 174.517 174.600 0.034 0.000 1.134 208 S CA 0.660 58.881 58.200 0.035 0.000 0.884 208 S CB -1.856 61.361 63.200 0.028 0.000 0.918 208 S HN 0.811 nan 8.310 nan 0.000 0.523 209 T N -0.807 113.778 114.554 0.052 0.000 2.893 209 T HA 0.750 5.100 4.350 0.000 0.000 0.293 209 T C -0.936 173.768 174.700 0.007 0.000 1.027 209 T CA -0.780 61.336 62.100 0.027 0.000 0.988 209 T CB 2.157 71.040 68.868 0.026 0.000 1.043 209 T HN 0.425 nan 8.240 nan 0.000 0.461 210 K N 1.358 121.746 120.400 -0.019 0.000 2.464 210 K HA 0.725 5.045 4.320 0.000 0.000 0.253 210 K C -1.379 175.189 176.600 -0.052 0.000 0.933 210 K CA -0.914 55.348 56.287 -0.041 0.000 0.801 210 K CB 2.347 34.821 32.500 -0.042 0.000 1.271 210 K HN 0.827 nan 8.250 nan 0.000 0.430 211 V N -0.552 119.317 119.914 -0.075 0.000 3.049 211 V HA 0.633 4.753 4.120 0.000 0.000 0.309 211 V C -1.528 174.511 176.094 -0.093 0.000 1.148 211 V CA -0.796 61.459 62.300 -0.076 0.000 0.990 211 V CB 2.062 33.835 31.823 -0.084 0.000 1.039 211 V HN 0.761 nan 8.190 nan 0.000 0.430 212 D N 1.718 122.075 120.400 -0.072 0.000 2.340 212 D HA 0.772 5.412 4.640 0.000 0.000 0.243 212 D C -0.938 175.328 176.300 -0.058 0.000 0.988 212 D CA -0.373 53.581 54.000 -0.075 0.000 0.959 212 D CB 2.117 42.889 40.800 -0.046 0.000 1.226 212 D HN 0.730 nan 8.370 nan 0.000 0.509 213 K N 0.749 121.118 120.400 -0.053 0.000 2.670 213 K HA 0.145 4.465 4.320 0.000 0.000 0.274 213 K C -1.074 175.550 176.600 0.041 0.000 1.068 213 K CA -0.504 55.781 56.287 -0.004 0.000 0.967 213 K CB 1.221 33.714 32.500 -0.011 0.000 1.297 213 K HN 0.195 nan 8.250 nan 0.000 0.477 214 K N 4.377 124.824 120.400 0.078 0.000 2.326 214 K HA 0.225 4.545 4.320 0.000 0.000 0.275 214 K C -0.247 176.469 176.600 0.193 0.000 1.018 214 K CA -0.380 55.990 56.287 0.138 0.000 0.962 214 K CB 0.511 33.085 32.500 0.122 0.000 0.953 214 K HN 0.491 nan 8.250 nan 0.000 0.475 215 I N 6.610 127.353 120.570 0.288 0.000 2.276 215 I HA 0.059 4.229 4.170 0.000 0.000 0.290 215 I C 0.289 176.725 176.117 0.532 0.000 1.109 215 I CA -0.487 61.031 61.300 0.364 0.000 1.229 215 I CB 0.044 38.237 38.000 0.321 0.000 1.452 215 I HN 0.351 nan 8.210 nan 0.000 0.497 216 V N 6.101 126.221 119.914 0.343 0.000 2.904 216 V HA 0.608 4.728 4.120 0.000 0.000 0.305 216 V C -2.113 174.121 176.094 0.233 0.000 1.067 216 V CA -1.656 60.763 62.300 0.198 0.000 1.044 216 V CB 0.598 32.468 31.823 0.078 0.000 1.050 216 V HN 0.471 nan 8.190 nan 0.000 0.475 217 P HA 0.281 nan 4.420 nan 0.000 0.272 217 P C -0.575 176.768 177.300 0.072 0.000 1.230 217 P CA -0.301 62.791 63.100 -0.014 0.000 0.788 217 P CB 0.608 32.118 31.700 -0.316 0.000 0.949 218 R N 0.953 121.522 120.500 0.115 0.000 2.531 218 R HA 0.171 4.511 4.340 0.000 0.000 0.273 218 R C 0.261 176.584 176.300 0.038 0.000 1.070 218 R CA -0.266 55.882 56.100 0.079 0.000 1.112 218 R CB -0.039 30.314 30.300 0.089 0.000 1.049 218 R HN 0.496 nan 8.270 nan 0.000 0.508 219 D N 0.000 120.417 120.400 0.028 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.008 54.000 0.013 0.000 0.868 219 D CB 0.000 40.809 40.800 0.015 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683