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 3m7w_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTVTVRDLVV GEGAPKIIVS LMGKTITDVK SEALAYREAD FDILEWRVDH DATA SEQUENCE FANVTTAESV LEAAGAIREI ITDKPLLFTF RSAKEGGEQA LTTGQYIDLN DATA SEQUENCE RAAVDSGLVD MIDLELFTGD DEVKATVGYA HQHNVAVIMS NHDFHKTPAA DATA SEQUENCE EEIVQRLRKM QELGADIPKI AVMPQTKADV LTLLTATVEM QERYADRPII DATA SEQUENCE TMSMSKTGVI SRLAGEVFGS AATFGAVKKA SAPGQISVAD LRTVLTILHQ DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.011 0.000 0.988 2 K CA 0.000 56.292 56.287 0.009 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 T N -1.597 112.962 114.554 0.008 0.000 2.926 3 T HA 0.742 5.091 4.350 -0.001 0.000 0.289 3 T C -0.664 174.041 174.700 0.009 0.000 1.054 3 T CA -0.728 61.378 62.100 0.010 0.000 1.015 3 T CB 1.754 70.626 68.868 0.006 0.000 1.167 3 T HN 0.176 nan 8.240 nan 0.000 0.526 4 V N 1.477 121.400 119.914 0.014 0.000 2.444 4 V HA 0.518 4.638 4.120 -0.001 0.000 0.294 4 V C -0.118 175.986 176.094 0.016 0.000 1.022 4 V CA -0.672 61.638 62.300 0.017 0.000 0.850 4 V CB 1.780 33.621 31.823 0.031 0.000 0.992 4 V HN 1.148 nan 8.190 nan 0.000 0.426 5 T N 4.727 119.288 114.554 0.012 0.000 2.767 5 T HA 0.621 4.971 4.350 -0.001 0.000 0.284 5 T C -0.411 174.300 174.700 0.018 0.000 0.973 5 T CA -0.337 61.770 62.100 0.011 0.000 0.996 5 T CB 1.401 70.272 68.868 0.004 0.000 0.927 5 T HN 0.360 nan 8.240 nan 0.000 0.456 6 V N 4.980 124.907 119.914 0.022 0.000 2.483 6 V HA 0.462 4.582 4.120 -0.001 0.000 0.297 6 V C 0.502 176.611 176.094 0.025 0.000 1.027 6 V CA -1.152 61.167 62.300 0.031 0.000 0.855 6 V CB 1.370 33.220 31.823 0.045 0.000 0.995 6 V HN 0.924 nan 8.190 nan 0.000 0.424 7 R N 3.085 123.599 120.500 0.023 0.000 3.301 7 R HA -0.258 4.082 4.340 -0.001 0.000 0.249 7 R C 0.672 176.976 176.300 0.007 0.000 0.964 7 R CA 1.004 57.114 56.100 0.016 0.000 0.653 7 R CB -1.078 29.235 30.300 0.023 0.000 1.043 7 R HN 1.040 nan 8.270 nan 0.000 0.454 8 D N -1.881 118.521 120.400 0.004 0.000 2.911 8 D HA -0.205 4.434 4.640 -0.001 0.000 0.199 8 D C -0.572 175.725 176.300 -0.005 0.000 1.041 8 D CA 1.646 55.645 54.000 -0.002 0.000 1.013 8 D CB -0.416 40.380 40.800 -0.007 0.000 1.093 8 D HN 0.291 nan 8.370 nan 0.000 0.431 9 L N 0.908 122.130 121.223 -0.001 0.000 2.264 9 L HA 0.539 4.879 4.340 -0.001 0.000 0.289 9 L C -0.504 176.366 176.870 -0.001 0.000 1.044 9 L CA -0.634 54.203 54.840 -0.005 0.000 0.807 9 L CB 1.629 43.688 42.059 -0.000 0.000 1.192 9 L HN -0.085 nan 8.230 nan 0.000 0.425 10 V N 6.655 126.565 119.914 -0.006 0.000 2.320 10 V HA 0.269 4.389 4.120 -0.001 0.000 0.265 10 V C 0.068 176.160 176.094 -0.003 0.000 1.048 10 V CA -0.625 61.674 62.300 -0.003 0.000 0.865 10 V CB 1.059 32.879 31.823 -0.004 0.000 1.043 10 V HN 0.538 nan 8.190 nan 0.000 0.474 11 V N 4.499 124.415 119.914 0.004 0.000 2.530 11 V HA 0.634 4.753 4.120 -0.001 0.000 0.282 11 V C 1.263 177.362 176.094 0.009 0.000 1.048 11 V CA 0.975 63.279 62.300 0.006 0.000 0.997 11 V CB 0.686 32.518 31.823 0.016 0.000 0.987 11 V HN 1.138 nan 8.190 nan 0.000 0.477 12 G N 3.664 112.468 108.800 0.007 0.000 2.148 12 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.203 12 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.203 12 G C -0.105 174.799 174.900 0.007 0.000 0.993 12 G CA 0.179 45.285 45.100 0.011 0.000 0.661 12 G HN 0.830 nan 8.290 nan 0.000 0.518 13 E N -0.410 119.790 120.200 0.001 0.000 2.314 13 E HA 0.555 4.905 4.350 -0.001 0.000 0.272 13 E C 0.928 177.526 176.600 -0.004 0.000 0.884 13 E CA 0.176 56.578 56.400 0.003 0.000 0.753 13 E CB 1.411 31.113 29.700 0.003 0.000 1.213 13 E HN 1.642 nan 8.360 nan 0.000 0.432 14 G N 2.037 110.847 108.800 0.017 0.000 2.552 14 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.265 14 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.265 14 G C 0.082 174.958 174.900 -0.039 0.000 1.234 14 G CA -0.162 44.949 45.100 0.018 0.000 0.944 14 G HN 1.043 nan 8.290 nan 0.000 0.568 15 A N 1.278 123.967 122.820 -0.218 0.000 2.371 15 A HA 0.691 5.011 4.320 -0.001 0.000 0.257 15 A C -1.631 175.888 177.584 -0.108 0.000 1.089 15 A CA -0.230 51.681 52.037 -0.211 0.000 0.794 15 A CB 0.033 18.765 19.000 -0.446 0.000 1.029 15 A HN 0.644 nan 8.150 nan 0.000 0.488 16 P HA 0.067 nan 4.420 nan 0.000 0.265 16 P C -0.649 176.621 177.300 -0.050 0.000 1.187 16 P CA 0.202 63.283 63.100 -0.031 0.000 0.766 16 P CB 0.333 32.031 31.700 -0.004 0.000 0.820 17 K N 3.232 123.604 120.400 -0.047 0.000 2.205 17 K HA 0.351 4.671 4.320 -0.001 0.000 0.279 17 K C 0.335 176.892 176.600 -0.072 0.000 1.027 17 K CA -0.413 55.841 56.287 -0.055 0.000 0.932 17 K CB 0.526 33.000 32.500 -0.044 0.000 1.032 17 K HN 0.441 nan 8.250 nan 0.000 0.466 18 I N 4.357 124.896 120.570 -0.052 0.000 2.416 18 I HA 0.196 4.365 4.170 -0.001 0.000 0.288 18 I C 0.329 176.395 176.117 -0.085 0.000 1.051 18 I CA -0.272 60.994 61.300 -0.058 0.000 1.375 18 I CB 0.354 38.358 38.000 0.008 0.000 1.407 18 I HN 0.274 nan 8.210 nan 0.000 0.516 19 I N 7.087 127.476 120.570 -0.302 0.000 2.493 19 I HA 0.485 4.654 4.170 -0.001 0.000 0.298 19 I C -0.379 175.544 176.117 -0.323 0.000 0.998 19 I CA -0.982 60.048 61.300 -0.450 0.000 1.137 19 I CB 1.956 39.292 38.000 -1.106 0.000 1.310 19 I HN 0.277 nan 8.210 nan 0.000 0.445 20 V N 1.228 121.033 119.914 -0.181 0.000 2.735 20 V HA 0.623 4.742 4.120 -0.001 0.000 0.310 20 V C -0.260 175.887 176.094 0.088 0.000 1.061 20 V CA -0.459 61.804 62.300 -0.062 0.000 0.913 20 V CB 1.675 33.320 31.823 -0.298 0.000 1.005 20 V HN 0.701 nan 8.190 nan 0.000 0.428 21 S N 4.529 120.362 115.700 0.222 0.000 2.480 21 S HA 0.663 5.132 4.470 -0.001 0.000 0.286 21 S C -0.428 174.296 174.600 0.207 0.000 1.180 21 S CA -0.455 57.870 58.200 0.208 0.000 1.075 21 S CB 1.295 64.584 63.200 0.148 0.000 0.996 21 S HN 0.939 nan 8.310 nan 0.000 0.487 22 L N 4.232 125.520 121.223 0.109 0.000 2.275 22 L HA 0.584 4.923 4.340 -0.001 0.000 0.288 22 L C -0.993 175.894 176.870 0.028 0.000 1.046 22 L CA -0.434 54.357 54.840 -0.082 0.000 0.805 22 L CB 0.563 42.446 42.059 -0.293 0.000 1.193 22 L HN 0.681 nan 8.230 nan 0.000 0.426 23 M N 5.738 125.310 119.600 -0.045 0.000 1.987 23 M HA 0.408 4.887 4.480 -0.001 0.000 0.298 23 M C -0.194 176.137 176.300 0.052 0.000 0.892 23 M CA -0.223 55.031 55.300 -0.077 0.000 0.885 23 M CB 1.551 33.899 32.600 -0.419 0.000 1.469 23 M HN 0.662 nan 8.290 nan 0.000 0.389 24 G N 1.363 110.283 108.800 0.199 0.000 2.452 24 G HA2 0.496 4.455 3.960 -0.001 0.000 0.324 24 G HA3 0.496 4.455 3.960 -0.001 0.000 0.324 24 G C 0.066 175.167 174.900 0.335 0.000 1.214 24 G CA -0.547 44.679 45.100 0.209 0.000 0.947 24 G HN 0.673 nan 8.290 nan 0.000 0.478 25 K N -0.154 120.366 120.400 0.200 0.000 2.137 25 K HA 0.084 4.404 4.320 -0.001 0.000 0.202 25 K C 1.447 178.024 176.600 -0.038 0.000 1.052 25 K CA 1.155 57.503 56.287 0.102 0.000 0.961 25 K CB 0.178 32.699 32.500 0.036 0.000 0.741 25 K HN 0.642 nan 8.250 nan 0.000 0.452 26 T N -2.505 112.081 114.554 0.054 0.000 2.910 26 T HA 0.291 4.640 4.350 -0.001 0.000 0.287 26 T C 1.174 176.018 174.700 0.239 0.000 1.050 26 T CA -0.931 61.183 62.100 0.023 0.000 1.011 26 T CB 1.100 69.966 68.868 -0.002 0.000 1.195 26 T HN -0.247 nan 8.240 nan 0.000 0.540 27 I N 0.737 121.451 120.570 0.240 0.000 2.264 27 I HA -0.142 4.027 4.170 -0.001 0.000 0.248 27 I C 2.592 178.767 176.117 0.097 0.000 1.111 27 I CA 1.504 62.932 61.300 0.215 0.000 1.382 27 I CB -2.174 35.919 38.000 0.156 0.000 1.060 27 I HN 0.761 nan 8.210 nan 0.000 0.418 28 T N 0.893 115.489 114.554 0.069 0.000 2.746 28 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 28 T C 1.525 176.243 174.700 0.030 0.000 1.039 28 T CA 1.582 63.703 62.100 0.036 0.000 1.142 28 T CB -0.225 68.660 68.868 0.028 0.000 0.866 28 T HN 0.296 nan 8.240 nan 0.000 0.444 29 D N 0.759 121.189 120.400 0.048 0.000 2.144 29 D HA -0.027 4.613 4.640 -0.001 0.000 0.200 29 D C 2.300 178.608 176.300 0.013 0.000 0.978 29 D CA 0.524 54.548 54.000 0.039 0.000 0.833 29 D CB -0.571 40.267 40.800 0.064 0.000 0.961 29 D HN 0.189 nan 8.370 nan 0.000 0.470 30 V N 1.280 121.216 119.914 0.037 0.000 2.287 30 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 30 V C 2.355 178.368 176.094 -0.134 0.000 1.053 30 V CA 1.661 63.918 62.300 -0.071 0.000 1.027 30 V CB -0.346 31.415 31.823 -0.103 0.000 0.646 30 V HN 0.178 nan 8.190 nan 0.000 0.447 31 K N 0.718 121.070 120.400 -0.080 0.000 2.032 31 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 31 K C 2.423 178.987 176.600 -0.059 0.000 1.048 31 K CA 1.904 58.146 56.287 -0.075 0.000 0.927 31 K CB -0.428 32.048 32.500 -0.039 0.000 0.712 31 K HN 0.644 nan 8.250 nan 0.000 0.441 32 S N 1.129 116.808 115.700 -0.034 0.000 2.383 32 S HA -0.119 4.351 4.470 -0.001 0.000 0.227 32 S C 1.834 176.421 174.600 -0.023 0.000 1.026 32 S CA 0.821 59.013 58.200 -0.014 0.000 0.981 32 S CB -0.152 63.052 63.200 0.006 0.000 0.818 32 S HN 0.173 nan 8.310 nan 0.000 0.472 33 E N 2.124 122.278 120.200 -0.077 0.000 2.047 33 E HA -0.010 4.339 4.350 -0.001 0.000 0.191 33 E C 2.530 178.972 176.600 -0.262 0.000 0.987 33 E CA 1.242 57.545 56.400 -0.162 0.000 0.799 33 E CB -0.835 28.695 29.700 -0.283 0.000 0.752 33 E HN 0.652 nan 8.360 nan 0.000 0.449 34 A N 1.535 124.198 122.820 -0.262 0.000 1.883 34 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 34 A C 2.433 180.014 177.584 -0.005 0.000 1.186 34 A CA 1.314 53.238 52.037 -0.188 0.000 0.624 34 A CB -0.882 18.015 19.000 -0.172 0.000 0.822 34 A HN 0.180 nan 8.150 nan 0.000 0.444 35 L N -0.882 120.341 121.223 0.001 0.000 2.012 35 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 35 L C 3.105 180.035 176.870 0.099 0.000 1.073 35 L CA 1.254 56.121 54.840 0.045 0.000 0.748 35 L CB -0.506 41.568 42.059 0.025 0.000 0.891 35 L HN 0.467 nan 8.230 nan 0.000 0.431 36 A N -1.242 121.652 122.820 0.123 0.000 1.969 36 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 36 A C 1.963 179.717 177.584 0.282 0.000 1.169 36 A CA 1.233 53.377 52.037 0.178 0.000 0.635 36 A CB -0.709 18.401 19.000 0.185 0.000 0.810 36 A HN 0.385 nan 8.150 nan 0.000 0.445 37 Y N 0.199 120.538 120.300 0.065 0.000 2.497 37 Y HA -0.046 4.503 4.550 -0.001 0.000 0.292 37 Y C 2.371 178.428 175.900 0.262 0.000 1.137 37 Y CA 0.614 58.790 58.100 0.127 0.000 1.285 37 Y CB -0.351 38.134 38.460 0.043 0.000 0.991 37 Y HN 0.309 nan 8.280 nan 0.000 0.556 38 R N -0.016 120.671 120.500 0.312 0.000 2.193 38 R HA -0.134 4.206 4.340 -0.001 0.000 0.229 38 R C 1.610 177.977 176.300 0.112 0.000 1.110 38 R CA 1.074 57.290 56.100 0.193 0.000 0.988 38 R CB -0.074 30.292 30.300 0.110 0.000 0.871 38 R HN 0.357 nan 8.270 nan 0.000 0.458 39 E N 0.667 120.936 120.200 0.114 0.000 2.216 39 E HA 0.009 4.359 4.350 -0.001 0.000 0.192 39 E C 0.620 177.250 176.600 0.049 0.000 0.988 39 E CA 0.416 56.852 56.400 0.060 0.000 0.834 39 E CB 0.014 29.746 29.700 0.053 0.000 0.772 39 E HN 0.221 nan 8.360 nan 0.000 0.479 40 A N 1.804 124.682 122.820 0.097 0.000 2.371 40 A HA 0.078 4.397 4.320 -0.001 0.000 0.257 40 A C -0.049 177.581 177.584 0.077 0.000 1.089 40 A CA -0.342 51.753 52.037 0.096 0.000 0.794 40 A CB 0.368 19.424 19.000 0.094 0.000 1.029 40 A HN -0.148 nan 8.150 nan 0.000 0.488 41 D N 2.018 122.436 120.400 0.029 0.000 2.563 41 D HA 0.415 5.054 4.640 -0.001 0.000 0.222 41 D C -0.618 175.680 176.300 -0.005 0.000 1.145 41 D CA 0.012 53.981 54.000 -0.051 0.000 1.001 41 D CB -0.700 40.077 40.800 -0.038 0.000 1.049 41 D HN 0.318 nan 8.370 nan 0.000 0.515 42 F N -0.560 119.365 119.950 -0.042 0.000 2.541 42 F HA 0.576 5.103 4.527 -0.001 0.000 0.331 42 F C 0.721 176.497 175.800 -0.039 0.000 1.057 42 F CA -0.886 57.085 58.000 -0.048 0.000 0.975 42 F CB 1.138 40.110 39.000 -0.045 0.000 1.246 42 F HN -0.202 nan 8.300 nan 0.000 0.484 43 D N 0.791 121.273 120.400 0.136 0.000 2.394 43 D HA 0.256 4.895 4.640 -0.001 0.000 0.226 43 D C 0.290 176.688 176.300 0.162 0.000 0.990 43 D CA 1.120 55.142 54.000 0.037 0.000 0.902 43 D CB 1.013 41.813 40.800 -0.001 0.000 1.038 43 D HN 0.364 nan 8.370 nan 0.000 0.499 44 I N 1.250 121.988 120.570 0.280 0.000 2.582 44 I HA 0.222 4.391 4.170 -0.001 0.000 0.292 44 I C -1.194 175.049 176.117 0.210 0.000 1.066 44 I CA -1.048 60.385 61.300 0.223 0.000 1.053 44 I CB 3.034 41.070 38.000 0.061 0.000 1.241 44 I HN -0.217 nan 8.210 nan 0.000 0.421 45 L N 5.993 127.328 121.223 0.186 0.000 2.265 45 L HA 0.412 4.752 4.340 -0.001 0.000 0.289 45 L C -0.124 176.794 176.870 0.078 0.000 1.033 45 L CA 0.096 54.929 54.840 -0.011 0.000 0.814 45 L CB 1.107 43.188 42.059 0.036 0.000 1.203 45 L HN 0.591 nan 8.230 nan 0.000 0.423 46 E N 4.561 124.817 120.200 0.094 0.000 2.174 46 E HA 0.117 4.466 4.350 -0.001 0.000 0.282 46 E C -1.656 175.070 176.600 0.211 0.000 0.992 46 E CA -0.739 55.776 56.400 0.192 0.000 0.803 46 E CB 0.674 30.558 29.700 0.306 0.000 1.090 46 E HN 0.649 nan 8.360 nan 0.000 0.396 47 W N 6.681 127.970 121.300 -0.019 0.000 2.308 47 W HA 0.253 4.913 4.660 -0.001 0.000 0.311 47 W C -0.657 175.779 176.519 -0.138 0.000 1.088 47 W CA -1.268 56.021 57.345 -0.093 0.000 1.309 47 W CB 0.651 30.049 29.460 -0.103 0.000 1.229 47 W HN 0.443 nan 8.180 nan 0.000 0.427 48 R N 5.904 126.370 120.500 -0.058 0.000 2.429 48 R HA 0.077 4.417 4.340 -0.001 0.000 0.302 48 R C 0.911 176.929 176.300 -0.471 0.000 1.268 48 R CA -0.052 55.911 56.100 -0.229 0.000 1.090 48 R CB 0.120 30.370 30.300 -0.082 0.000 1.102 48 R HN 0.524 nan 8.270 nan 0.000 0.522 49 V N 1.941 121.324 119.914 -0.885 0.000 2.490 49 V HA -0.257 3.862 4.120 -0.001 0.000 0.250 49 V C 1.996 177.901 176.094 -0.315 0.000 1.061 49 V CA 2.116 63.819 62.300 -0.994 0.000 1.064 49 V CB -0.426 30.674 31.823 -1.206 0.000 0.670 49 V HN 0.639 nan 8.190 nan 0.000 0.461 50 D N -0.763 119.382 120.400 -0.425 0.000 2.263 50 D HA -0.251 4.389 4.640 -0.001 0.000 0.208 50 D C 1.709 177.870 176.300 -0.230 0.000 0.971 50 D CA 1.289 54.969 54.000 -0.533 0.000 0.867 50 D CB -0.533 39.646 40.800 -1.034 0.000 0.929 50 D HN 0.565 nan 8.370 nan 0.000 0.492 51 H N -1.015 117.965 119.070 -0.149 0.000 2.535 51 H HA 0.050 4.605 4.556 -0.001 0.000 0.273 51 H C 0.105 175.489 175.328 0.093 0.000 0.983 51 H CA -0.081 55.949 56.048 -0.029 0.000 1.238 51 H CB 0.043 29.803 29.762 -0.002 0.000 1.412 51 H HN 0.114 nan 8.280 nan 0.000 0.562 52 F N 1.105 121.092 119.950 0.061 0.000 2.443 52 F HA 0.259 4.786 4.527 -0.001 0.000 0.353 52 F C 1.209 177.053 175.800 0.073 0.000 1.101 52 F CA -0.313 57.755 58.000 0.112 0.000 1.226 52 F CB 0.926 39.999 39.000 0.122 0.000 1.140 52 F HN -0.061 nan 8.300 nan 0.000 0.557 53 A N 3.906 126.495 122.820 -0.386 0.000 1.898 53 A HA -0.063 4.256 4.320 -0.001 0.000 0.214 53 A C 1.032 178.464 177.584 -0.254 0.000 1.183 53 A CA 0.876 52.751 52.037 -0.270 0.000 0.622 53 A CB -0.429 18.422 19.000 -0.248 0.000 0.824 53 A HN 0.682 nan 8.150 nan 0.000 0.444 54 N N 0.812 119.217 118.700 -0.492 0.000 3.209 54 N HA 0.205 4.944 4.740 -0.001 0.000 0.309 54 N C 1.023 176.649 175.510 0.193 0.000 1.384 54 N CA 0.484 53.452 53.050 -0.136 0.000 1.173 54 N CB 0.728 39.144 38.487 -0.118 0.000 1.460 54 N HN 0.352 nan 8.380 nan 0.000 0.534 55 V N -2.141 117.907 119.914 0.224 0.000 2.667 55 V HA -0.106 4.013 4.120 -0.001 0.000 0.252 55 V C 1.883 178.064 176.094 0.144 0.000 1.065 55 V CA 1.819 64.287 62.300 0.279 0.000 1.083 55 V CB -1.151 30.822 31.823 0.250 0.000 0.692 55 V HN 0.429 nan 8.190 nan 0.000 0.468 56 T N -2.599 112.008 114.554 0.088 0.000 3.148 56 T HA 0.074 4.423 4.350 -0.001 0.000 0.253 56 T C 0.817 175.551 174.700 0.057 0.000 1.134 56 T CA 0.705 62.831 62.100 0.043 0.000 1.051 56 T CB -0.663 68.215 68.868 0.017 0.000 0.959 56 T HN 0.497 nan 8.240 nan 0.000 0.525 57 T N 2.330 116.942 114.554 0.097 0.000 2.910 57 T HA 0.657 5.007 4.350 -0.001 0.000 0.323 57 T C 1.571 176.346 174.700 0.125 0.000 1.091 57 T CA -0.119 62.039 62.100 0.095 0.000 0.960 57 T CB 0.994 69.920 68.868 0.096 0.000 1.024 57 T HN 0.329 nan 8.240 nan 0.000 0.509 58 A N 2.961 125.831 122.820 0.084 0.000 1.884 58 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 58 A C 2.172 179.815 177.584 0.098 0.000 1.197 58 A CA 2.067 54.151 52.037 0.079 0.000 0.637 58 A CB -0.579 18.444 19.000 0.037 0.000 0.827 58 A HN 0.817 nan 8.150 nan 0.000 0.450 59 E N -0.424 119.827 120.200 0.085 0.000 2.130 59 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 59 E C 2.132 178.807 176.600 0.125 0.000 0.998 59 E CA 1.421 57.871 56.400 0.084 0.000 0.806 59 E CB -0.085 29.654 29.700 0.065 0.000 0.738 59 E HN 0.614 nan 8.360 nan 0.000 0.459 60 S N -0.361 115.446 115.700 0.177 0.000 2.357 60 S HA -0.105 4.364 4.470 -0.001 0.000 0.221 60 S C 2.027 176.832 174.600 0.341 0.000 1.031 60 S CA 0.959 59.327 58.200 0.279 0.000 0.982 60 S CB -0.096 63.305 63.200 0.334 0.000 0.853 60 S HN 0.141 nan 8.310 nan 0.000 0.458 61 V N 2.147 122.260 119.914 0.331 0.000 2.287 61 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 61 V C 2.298 178.532 176.094 0.234 0.000 1.053 61 V CA 1.701 64.168 62.300 0.277 0.000 1.027 61 V CB -0.693 31.287 31.823 0.262 0.000 0.646 61 V HN 0.350 nan 8.190 nan 0.000 0.447 62 L N 0.181 121.498 121.223 0.156 0.000 2.042 62 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 62 L C 2.480 179.380 176.870 0.050 0.000 1.076 62 L CA 2.372 57.267 54.840 0.092 0.000 0.749 62 L CB -0.685 41.410 42.059 0.060 0.000 0.893 62 L HN 0.459 nan 8.230 nan 0.000 0.432 63 E N -0.798 119.439 120.200 0.061 0.000 2.077 63 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 63 E C 2.072 178.650 176.600 -0.037 0.000 0.989 63 E CA 1.122 57.540 56.400 0.030 0.000 0.800 63 E CB -0.151 29.591 29.700 0.069 0.000 0.746 63 E HN 0.616 nan 8.360 nan 0.000 0.452 64 A N 1.275 124.053 122.820 -0.070 0.000 1.877 64 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 64 A C 2.415 179.670 177.584 -0.548 0.000 1.186 64 A CA 1.822 53.668 52.037 -0.318 0.000 0.620 64 A CB -0.814 17.880 19.000 -0.511 0.000 0.822 64 A HN 0.410 nan 8.150 nan 0.000 0.443 65 A N -0.456 122.116 122.820 -0.414 0.000 1.908 65 A HA 0.070 4.389 4.320 -0.001 0.000 0.218 65 A C 2.413 179.887 177.584 -0.183 0.000 1.181 65 A CA 2.047 53.912 52.037 -0.287 0.000 0.627 65 A CB -1.415 17.640 19.000 0.091 0.000 0.818 65 A HN 0.763 nan 8.150 nan 0.000 0.445 66 G N -0.702 108.030 108.800 -0.114 0.000 2.422 66 G HA2 0.027 3.986 3.960 -0.001 0.000 0.218 66 G HA3 0.027 3.986 3.960 -0.001 0.000 0.218 66 G C 1.722 176.564 174.900 -0.097 0.000 1.146 66 G CA 1.409 46.464 45.100 -0.075 0.000 0.769 66 G HN 0.794 nan 8.290 nan 0.000 0.547 67 A N 0.874 123.612 122.820 -0.137 0.000 1.877 67 A HA 0.043 4.362 4.320 -0.001 0.000 0.216 67 A C 2.398 179.889 177.584 -0.155 0.000 1.186 67 A CA 1.302 53.260 52.037 -0.131 0.000 0.620 67 A CB -0.365 18.550 19.000 -0.142 0.000 0.822 67 A HN 0.370 nan 8.150 nan 0.000 0.443 68 I N -1.078 119.345 120.570 -0.246 0.000 2.179 68 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 68 I C 2.675 178.723 176.117 -0.115 0.000 1.088 68 I CA 1.829 62.989 61.300 -0.232 0.000 1.357 68 I CB -0.300 37.474 38.000 -0.377 0.000 1.051 68 I HN 0.293 nan 8.210 nan 0.000 0.409 69 R N 1.262 121.705 120.500 -0.095 0.000 2.105 69 R HA -0.226 4.113 4.340 -0.001 0.000 0.239 69 R C 2.115 178.400 176.300 -0.026 0.000 1.135 69 R CA 1.762 57.840 56.100 -0.037 0.000 0.967 69 R CB -0.365 29.919 30.300 -0.027 0.000 0.861 69 R HN 0.431 nan 8.270 nan 0.000 0.442 70 E N -0.554 119.622 120.200 -0.039 0.000 2.152 70 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 70 E C 1.703 178.291 176.600 -0.019 0.000 0.983 70 E CA 1.173 57.557 56.400 -0.026 0.000 0.818 70 E CB 0.020 29.701 29.700 -0.031 0.000 0.758 70 E HN 0.446 nan 8.360 nan 0.000 0.467 71 I N 0.753 121.307 120.570 -0.026 0.000 2.400 71 I HA -0.080 4.090 4.170 -0.001 0.000 0.248 71 I C 0.638 176.765 176.117 0.017 0.000 1.109 71 I CA 0.291 61.585 61.300 -0.009 0.000 1.425 71 I CB 0.359 38.345 38.000 -0.024 0.000 1.094 71 I HN 0.066 nan 8.210 nan 0.000 0.425 72 I N 2.105 122.690 120.570 0.025 0.000 2.395 72 I HA 0.068 4.238 4.170 -0.001 0.000 0.282 72 I C 1.491 177.635 176.117 0.045 0.000 1.107 72 I CA 0.195 61.537 61.300 0.070 0.000 1.210 72 I CB -0.118 37.965 38.000 0.138 0.000 1.456 72 I HN 0.200 nan 8.210 nan 0.000 0.504 73 T N -0.573 113.995 114.554 0.023 0.000 3.054 73 T HA -0.048 4.302 4.350 -0.001 0.000 0.259 73 T C 0.829 175.535 174.700 0.010 0.000 1.092 73 T CA 0.421 62.529 62.100 0.013 0.000 1.121 73 T CB -0.060 68.810 68.868 0.003 0.000 0.912 73 T HN 0.446 nan 8.240 nan 0.000 0.489 74 D N 0.902 121.302 120.400 0.001 0.000 2.491 74 D HA 0.218 4.858 4.640 -0.001 0.000 0.228 74 D C 0.066 176.353 176.300 -0.021 0.000 1.183 74 D CA -0.399 53.590 54.000 -0.018 0.000 0.827 74 D CB 0.112 40.887 40.800 -0.042 0.000 0.989 74 D HN 0.204 nan 8.370 nan 0.000 0.494 75 K N 0.395 120.809 120.400 0.024 0.000 2.532 75 K HA 0.428 4.747 4.320 -0.001 0.000 0.265 75 K C -3.098 173.559 176.600 0.094 0.000 0.948 75 K CA -1.864 54.457 56.287 0.056 0.000 0.842 75 K CB 1.808 34.380 32.500 0.120 0.000 1.392 75 K HN -0.160 nan 8.250 nan 0.000 0.436 76 P HA 0.168 nan 4.420 nan 0.000 0.271 76 P C -0.716 176.663 177.300 0.132 0.000 1.216 76 P CA -0.529 62.629 63.100 0.097 0.000 0.776 76 P CB 0.460 32.210 31.700 0.083 0.000 0.881 77 L N 4.694 125.992 121.223 0.126 0.000 2.325 77 L HA 0.517 4.856 4.340 -0.001 0.000 0.281 77 L C -1.340 175.637 176.870 0.179 0.000 1.004 77 L CA -0.814 54.117 54.840 0.151 0.000 0.823 77 L CB 1.071 43.211 42.059 0.135 0.000 1.236 77 L HN 0.117 nan 8.230 nan 0.000 0.415 78 L N 5.693 127.036 121.223 0.200 0.000 2.272 78 L HA 0.507 4.847 4.340 -0.001 0.000 0.289 78 L C -1.304 175.740 176.870 0.291 0.000 1.032 78 L CA -0.030 54.944 54.840 0.223 0.000 0.810 78 L CB 0.994 43.168 42.059 0.191 0.000 1.205 78 L HN 0.599 nan 8.230 nan 0.000 0.422 79 F N 4.613 124.646 119.950 0.139 0.000 2.371 79 F HA 0.578 5.104 4.527 -0.001 0.000 0.363 79 F C -0.338 175.497 175.800 0.057 0.000 1.122 79 F CA 0.063 58.131 58.000 0.114 0.000 1.129 79 F CB 0.816 39.869 39.000 0.089 0.000 1.173 79 F HN 0.548 nan 8.300 nan 0.000 0.489 80 T N 7.688 122.072 114.554 -0.285 0.000 2.906 80 T HA 0.237 4.586 4.350 -0.001 0.000 0.302 80 T C -1.260 173.251 174.700 -0.315 0.000 1.002 80 T CA -0.304 61.697 62.100 -0.165 0.000 0.988 80 T CB 0.411 69.264 68.868 -0.025 0.000 0.972 80 T HN 0.430 nan 8.240 nan 0.000 0.447 81 F N 4.323 124.104 119.950 -0.280 0.000 2.350 81 F HA 0.629 5.156 4.527 -0.001 0.000 0.365 81 F C 0.301 176.113 175.800 0.020 0.000 1.122 81 F CA -1.151 56.742 58.000 -0.178 0.000 1.139 81 F CB 0.474 39.434 39.000 -0.067 0.000 1.220 81 F HN 0.310 nan 8.300 nan 0.000 0.499 82 R N 4.308 124.532 120.500 -0.460 0.000 2.234 82 R HA 0.302 4.642 4.340 -0.001 0.000 0.324 82 R C -0.368 175.649 176.300 -0.471 0.000 1.054 82 R CA -0.233 55.676 56.100 -0.318 0.000 0.912 82 R CB 0.403 30.512 30.300 -0.318 0.000 1.030 82 R HN 0.682 nan 8.270 nan 0.000 0.455 83 S N 3.312 118.916 115.700 -0.161 0.000 2.585 83 S HA 0.256 4.726 4.470 -0.001 0.000 0.273 83 S C 1.367 175.875 174.600 -0.154 0.000 1.339 83 S CA -0.236 57.921 58.200 -0.072 0.000 1.028 83 S CB 1.576 64.764 63.200 -0.020 0.000 0.906 83 S HN 0.713 nan 8.310 nan 0.000 0.528 84 A N 2.305 125.054 122.820 -0.119 0.000 1.948 84 A HA -0.157 4.162 4.320 -0.001 0.000 0.220 84 A C 2.139 179.648 177.584 -0.125 0.000 1.177 84 A CA 1.832 53.780 52.037 -0.147 0.000 0.636 84 A CB -0.890 18.049 19.000 -0.102 0.000 0.815 84 A HN 0.945 nan 8.150 nan 0.000 0.449 85 K N -0.080 120.276 120.400 -0.074 0.000 2.152 85 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 85 K C 0.316 176.911 176.600 -0.008 0.000 1.048 85 K CA 1.628 57.891 56.287 -0.041 0.000 0.933 85 K CB -0.092 32.394 32.500 -0.023 0.000 0.721 85 K HN 0.638 nan 8.250 nan 0.000 0.447 86 E N -0.923 119.265 120.200 -0.019 0.000 2.939 86 E HA 0.141 4.490 4.350 -0.001 0.000 0.215 86 E C 0.074 176.659 176.600 -0.026 0.000 1.025 86 E CA 0.183 56.623 56.400 0.068 0.000 1.259 86 E CB 1.062 30.829 29.700 0.111 0.000 1.228 86 E HN 0.513 nan 8.360 nan 0.000 0.443 87 G N 0.787 109.429 108.800 -0.263 0.000 2.175 87 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.244 87 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.244 87 G C 0.629 175.226 174.900 -0.504 0.000 0.982 87 G CA -0.302 44.369 45.100 -0.714 0.000 0.641 87 G HN 0.522 nan 8.290 nan 0.000 0.527 88 G N -0.694 107.892 108.800 -0.357 0.000 2.621 88 G HA2 0.502 4.461 3.960 -0.001 0.000 0.271 88 G HA3 0.502 4.461 3.960 -0.001 0.000 0.271 88 G C 0.750 175.431 174.900 -0.366 0.000 1.236 88 G CA 0.364 45.239 45.100 -0.373 0.000 0.958 88 G HN 0.096 nan 8.290 nan 0.000 0.512 89 E N -0.705 119.235 120.200 -0.433 0.000 2.230 89 E HA 0.017 4.366 4.350 -0.001 0.000 0.192 89 E C 1.074 177.520 176.600 -0.256 0.000 0.987 89 E CA 0.767 56.931 56.400 -0.394 0.000 0.841 89 E CB 0.234 29.593 29.700 -0.568 0.000 0.783 89 E HN 0.730 nan 8.360 nan 0.000 0.481 90 Q N -1.276 118.391 119.800 -0.221 0.000 2.648 90 Q HA 0.730 5.070 4.340 -0.001 0.000 0.300 90 Q C -1.335 174.714 176.000 0.082 0.000 0.954 90 Q CA -1.027 54.746 55.803 -0.051 0.000 0.757 90 Q CB 1.722 30.476 28.738 0.026 0.000 1.482 90 Q HN -0.076 nan 8.270 nan 0.000 0.437 91 A N 0.902 123.796 122.820 0.123 0.000 2.356 91 A HA 0.898 5.217 4.320 -0.001 0.000 0.323 91 A C -1.150 176.518 177.584 0.141 0.000 1.119 91 A CA -0.751 51.374 52.037 0.146 0.000 0.790 91 A CB 1.255 20.279 19.000 0.041 0.000 1.273 91 A HN 0.607 nan 8.150 nan 0.000 0.452 92 L N 0.125 121.399 121.223 0.085 0.000 2.409 92 L HA 0.546 4.885 4.340 -0.001 0.000 0.255 92 L C 0.606 177.465 176.870 -0.018 0.000 1.027 92 L CA -0.917 53.912 54.840 -0.019 0.000 0.834 92 L CB 2.674 44.624 42.059 -0.182 0.000 1.426 92 L HN 0.944 nan 8.230 nan 0.000 0.411 93 T N -3.497 111.043 114.554 -0.023 0.000 2.813 93 T HA 0.088 4.437 4.350 -0.001 0.000 0.297 93 T C 1.037 175.738 174.700 0.002 0.000 1.036 93 T CA -0.203 61.889 62.100 -0.015 0.000 1.044 93 T CB 1.054 69.914 68.868 -0.014 0.000 0.993 93 T HN 0.653 nan 8.240 nan 0.000 0.535 94 T N 1.880 116.437 114.554 0.005 0.000 2.665 94 T HA -0.053 4.296 4.350 -0.001 0.000 0.268 94 T C 2.301 177.045 174.700 0.073 0.000 1.035 94 T CA 1.745 63.870 62.100 0.041 0.000 1.151 94 T CB -1.091 67.792 68.868 0.025 0.000 0.862 94 T HN 0.864 nan 8.240 nan 0.000 0.438 95 G N 0.786 109.600 108.800 0.024 0.000 2.446 95 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 95 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 95 G C 1.523 176.415 174.900 -0.013 0.000 1.168 95 G CA 0.753 45.854 45.100 0.001 0.000 0.771 95 G HN 0.486 nan 8.290 nan 0.000 0.551 96 Q N -1.015 118.774 119.800 -0.018 0.000 2.061 96 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 96 Q C 2.258 178.214 176.000 -0.074 0.000 0.984 96 Q CA 1.580 57.351 55.803 -0.053 0.000 0.846 96 Q CB -0.338 28.359 28.738 -0.068 0.000 0.902 96 Q HN 0.649 nan 8.270 nan 0.000 0.421 97 Y N 0.970 121.158 120.300 -0.187 0.000 2.181 97 Y HA -0.261 4.288 4.550 -0.001 0.000 0.288 97 Y C 1.889 177.724 175.900 -0.108 0.000 1.146 97 Y CA 1.262 59.236 58.100 -0.209 0.000 1.164 97 Y CB -0.039 38.335 38.460 -0.143 0.000 0.982 97 Y HN 0.051 nan 8.280 nan 0.000 0.515 98 I N 0.502 121.048 120.570 -0.041 0.000 2.163 98 I HA -0.268 3.902 4.170 -0.001 0.000 0.240 98 I C 1.923 177.934 176.117 -0.177 0.000 1.081 98 I CA 1.558 62.784 61.300 -0.122 0.000 1.353 98 I CB -1.421 36.559 38.000 -0.033 0.000 1.054 98 I HN 0.250 nan 8.210 nan 0.000 0.407 99 D N 0.743 121.060 120.400 -0.139 0.000 2.149 99 D HA -0.189 4.450 4.640 -0.001 0.000 0.198 99 D C 2.155 178.363 176.300 -0.154 0.000 0.990 99 D CA 0.909 54.822 54.000 -0.146 0.000 0.839 99 D CB -0.350 40.388 40.800 -0.104 0.000 0.948 99 D HN 0.171 nan 8.370 nan 0.000 0.460 100 L N 1.167 122.295 121.223 -0.157 0.000 1.989 100 L HA -0.148 4.191 4.340 -0.001 0.000 0.211 100 L C 1.662 178.421 176.870 -0.185 0.000 1.071 100 L CA 1.723 56.488 54.840 -0.126 0.000 0.749 100 L CB -0.620 41.364 42.059 -0.125 0.000 0.890 100 L HN -0.041 nan 8.230 nan 0.000 0.431 101 N N -0.314 118.251 118.700 -0.226 0.000 2.166 101 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 101 N C 1.934 177.297 175.510 -0.245 0.000 1.019 101 N CA 1.402 54.298 53.050 -0.256 0.000 0.856 101 N CB -0.177 38.160 38.487 -0.250 0.000 0.993 101 N HN 0.428 nan 8.380 nan 0.000 0.426 102 R N 0.807 121.185 120.500 -0.204 0.000 2.096 102 R HA 0.018 4.357 4.340 -0.001 0.000 0.235 102 R C 2.253 178.488 176.300 -0.108 0.000 1.127 102 R CA 1.185 57.193 56.100 -0.155 0.000 0.968 102 R CB -0.215 29.864 30.300 -0.368 0.000 0.861 102 R HN 0.168 nan 8.270 nan 0.000 0.440 103 A N 1.156 123.874 122.820 -0.170 0.000 1.930 103 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 103 A C 2.341 179.797 177.584 -0.212 0.000 1.175 103 A CA 1.546 53.496 52.037 -0.146 0.000 0.627 103 A CB -0.537 18.391 19.000 -0.119 0.000 0.815 103 A HN 0.384 nan 8.150 nan 0.000 0.443 104 A N -0.456 122.122 122.820 -0.404 0.000 1.877 104 A HA -0.001 4.318 4.320 -0.001 0.000 0.216 104 A C 2.221 179.615 177.584 -0.317 0.000 1.186 104 A CA 1.756 53.447 52.037 -0.575 0.000 0.620 104 A CB -1.018 17.122 19.000 -1.434 0.000 0.822 104 A HN 0.381 nan 8.150 nan 0.000 0.443 105 V N 0.560 120.324 119.914 -0.250 0.000 2.287 105 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 105 V C 2.339 178.301 176.094 -0.220 0.000 1.053 105 V CA 2.557 64.746 62.300 -0.185 0.000 1.027 105 V CB -0.815 30.919 31.823 -0.149 0.000 0.646 105 V HN 0.637 nan 8.190 nan 0.000 0.447 106 D N -0.042 120.240 120.400 -0.196 0.000 2.219 106 D HA -0.119 4.520 4.640 -0.001 0.000 0.205 106 D C 2.310 178.571 176.300 -0.065 0.000 0.970 106 D CA 1.285 55.188 54.000 -0.163 0.000 0.851 106 D CB -0.075 40.696 40.800 -0.049 0.000 0.943 106 D HN 0.563 nan 8.370 nan 0.000 0.488 107 S N -1.140 114.516 115.700 -0.072 0.000 2.423 107 S HA 0.016 4.485 4.470 -0.001 0.000 0.231 107 S C 2.017 176.605 174.600 -0.020 0.000 1.014 107 S CA 1.226 59.402 58.200 -0.039 0.000 0.965 107 S CB -0.421 62.750 63.200 -0.048 0.000 0.785 107 S HN 0.404 nan 8.310 nan 0.000 0.495 108 G N 0.853 109.639 108.800 -0.023 0.000 2.184 108 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.264 108 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.264 108 G C 0.553 175.454 174.900 0.003 0.000 0.975 108 G CA 0.522 45.621 45.100 -0.001 0.000 0.642 108 G HN 0.557 nan 8.290 nan 0.000 0.536 109 L N 0.066 121.288 121.223 -0.002 0.000 2.446 109 L HA 0.333 4.673 4.340 -0.001 0.000 0.219 109 L C 1.389 178.282 176.870 0.039 0.000 1.116 109 L CA 0.911 55.759 54.840 0.014 0.000 0.844 109 L CB 0.301 42.368 42.059 0.013 0.000 0.970 109 L HN 0.443 nan 8.230 nan 0.000 0.457 110 V N -5.030 114.906 119.914 0.036 0.000 2.680 110 V HA 0.394 4.514 4.120 -0.001 0.000 0.309 110 V C 0.029 176.162 176.094 0.064 0.000 1.052 110 V CA -0.747 61.600 62.300 0.078 0.000 0.908 110 V CB 2.048 33.940 31.823 0.115 0.000 1.001 110 V HN -0.010 nan 8.190 nan 0.000 0.431 111 D N 3.350 123.802 120.400 0.087 0.000 2.305 111 D HA 0.227 4.866 4.640 -0.001 0.000 0.206 111 D C 0.384 176.737 176.300 0.089 0.000 0.974 111 D CA 1.323 55.369 54.000 0.077 0.000 0.871 111 D CB 0.522 41.367 40.800 0.076 0.000 0.947 111 D HN 0.641 nan 8.370 nan 0.000 0.516 112 M N 0.475 120.144 119.600 0.114 0.000 2.520 112 M HA 0.432 4.911 4.480 -0.001 0.000 0.283 112 M C -1.053 175.342 176.300 0.158 0.000 1.237 112 M CA -0.865 54.510 55.300 0.125 0.000 0.885 112 M CB 3.421 36.100 32.600 0.131 0.000 1.727 112 M HN -0.228 nan 8.290 nan 0.000 0.468 113 I N -2.083 118.574 120.570 0.145 0.000 2.785 113 I HA 0.671 4.841 4.170 -0.001 0.000 0.302 113 I C -1.400 174.818 176.117 0.169 0.000 1.069 113 I CA -0.629 60.783 61.300 0.186 0.000 1.045 113 I CB 2.225 40.297 38.000 0.120 0.000 1.236 113 I HN 0.570 nan 8.210 nan 0.000 0.429 114 D N 5.770 126.287 120.400 0.195 0.000 2.233 114 D HA 0.508 5.148 4.640 -0.001 0.000 0.240 114 D C -1.359 175.056 176.300 0.192 0.000 1.074 114 D CA -0.229 53.879 54.000 0.180 0.000 0.838 114 D CB 1.844 42.753 40.800 0.182 0.000 1.124 114 D HN 0.594 nan 8.370 nan 0.000 0.475 115 L N 3.275 124.608 121.223 0.185 0.000 2.356 115 L HA 0.317 4.656 4.340 -0.001 0.000 0.277 115 L C 0.242 177.247 176.870 0.225 0.000 0.996 115 L CA -0.824 54.158 54.840 0.237 0.000 0.822 115 L CB 2.105 44.255 42.059 0.152 0.000 1.256 115 L HN 0.295 nan 8.230 nan 0.000 0.413 116 E N 2.139 122.511 120.200 0.287 0.000 2.344 116 E HA -0.005 4.344 4.350 -0.001 0.000 0.270 116 E C 0.668 177.310 176.600 0.071 0.000 1.021 116 E CA -0.334 56.153 56.400 0.145 0.000 0.887 116 E CB 1.627 31.387 29.700 0.101 0.000 0.997 116 E HN 0.416 nan 8.360 nan 0.000 0.429 117 L N 3.995 125.190 121.223 -0.047 0.000 2.043 117 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 117 L C 1.192 178.013 176.870 -0.082 0.000 1.075 117 L CA 1.856 56.609 54.840 -0.145 0.000 0.752 117 L CB -0.187 41.646 42.059 -0.376 0.000 0.891 117 L HN 0.558 nan 8.230 nan 0.000 0.432 118 F N -0.408 119.564 119.950 0.036 0.000 2.795 118 F HA 0.053 4.579 4.527 -0.001 0.000 0.303 118 F C 2.155 177.951 175.800 -0.007 0.000 1.186 118 F CA 0.570 58.578 58.000 0.014 0.000 1.415 118 F CB -1.607 37.398 39.000 0.009 0.000 1.106 118 F HN 0.045 nan 8.300 nan 0.000 0.558 119 T N -0.619 114.020 114.554 0.141 0.000 2.867 119 T HA 0.221 4.571 4.350 -0.001 0.000 0.268 119 T C 1.084 175.836 174.700 0.086 0.000 1.057 119 T CA 1.284 63.427 62.100 0.073 0.000 1.136 119 T CB -0.473 68.467 68.868 0.120 0.000 0.874 119 T HN 0.437 nan 8.240 nan 0.000 0.466 120 G N 0.691 109.556 108.800 0.108 0.000 2.634 120 G HA2 0.058 4.017 3.960 -0.001 0.000 0.568 120 G HA3 0.058 4.017 3.960 -0.001 0.000 0.568 120 G C -0.421 174.526 174.900 0.078 0.000 1.495 120 G CA -0.448 44.703 45.100 0.086 0.000 0.903 120 G HN -0.006 nan 8.290 nan 0.000 0.646 121 D N 1.060 121.502 120.400 0.070 0.000 2.104 121 D HA -0.064 4.575 4.640 -0.001 0.000 0.194 121 D C 1.961 178.290 176.300 0.048 0.000 0.994 121 D CA 1.708 55.742 54.000 0.057 0.000 0.830 121 D CB 0.107 40.938 40.800 0.051 0.000 0.959 121 D HN 0.496 nan 8.370 nan 0.000 0.452 122 D N 0.598 121.023 120.400 0.042 0.000 2.092 122 D HA -0.143 4.497 4.640 -0.001 0.000 0.193 122 D C 2.046 178.366 176.300 0.034 0.000 0.994 122 D CA 1.071 55.091 54.000 0.034 0.000 0.828 122 D CB -0.346 40.469 40.800 0.027 0.000 0.963 122 D HN 0.240 nan 8.370 nan 0.000 0.450 123 E N 0.146 120.371 120.200 0.042 0.000 2.077 123 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 123 E C 2.317 178.950 176.600 0.054 0.000 0.989 123 E CA 0.358 56.785 56.400 0.046 0.000 0.800 123 E CB -0.278 29.463 29.700 0.068 0.000 0.746 123 E HN 0.074 nan 8.360 nan 0.000 0.452 124 V N 1.127 121.081 119.914 0.067 0.000 2.261 124 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 124 V C 1.976 178.094 176.094 0.040 0.000 1.047 124 V CA 1.983 64.322 62.300 0.065 0.000 1.015 124 V CB -0.425 31.440 31.823 0.070 0.000 0.642 124 V HN 0.207 nan 8.190 nan 0.000 0.446 125 K N 0.408 120.831 120.400 0.039 0.000 2.032 125 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 125 K C 2.290 178.910 176.600 0.034 0.000 1.048 125 K CA 1.653 57.962 56.287 0.036 0.000 0.927 125 K CB -0.513 32.010 32.500 0.039 0.000 0.712 125 K HN 0.480 nan 8.250 nan 0.000 0.441 126 A N 0.809 123.648 122.820 0.032 0.000 1.902 126 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 126 A C 2.203 179.812 177.584 0.041 0.000 1.181 126 A CA 2.065 54.121 52.037 0.032 0.000 0.623 126 A CB -0.888 18.118 19.000 0.010 0.000 0.818 126 A HN 0.285 nan 8.150 nan 0.000 0.443 127 T N -0.629 113.937 114.554 0.020 0.000 2.942 127 T HA -0.036 4.314 4.350 -0.001 0.000 0.265 127 T C 1.841 176.549 174.700 0.013 0.000 1.062 127 T CA 1.215 63.329 62.100 0.023 0.000 1.139 127 T CB -0.253 68.608 68.868 -0.011 0.000 0.883 127 T HN 0.136 nan 8.240 nan 0.000 0.468 128 V N 1.677 121.567 119.914 -0.041 0.000 2.295 128 V HA -0.105 4.014 4.120 -0.001 0.000 0.246 128 V C 2.877 178.833 176.094 -0.230 0.000 1.049 128 V CA 2.039 64.228 62.300 -0.186 0.000 1.024 128 V CB -1.339 30.406 31.823 -0.130 0.000 0.648 128 V HN 0.582 nan 8.190 nan 0.000 0.447 129 G N -1.576 107.209 108.800 -0.025 0.000 2.440 129 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.218 129 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.218 129 G C 1.568 176.538 174.900 0.117 0.000 1.154 129 G CA 1.224 46.364 45.100 0.066 0.000 0.767 129 G HN 0.535 nan 8.290 nan 0.000 0.552 130 Y N 1.973 122.274 120.300 0.002 0.000 2.145 130 Y HA 0.015 4.565 4.550 -0.001 0.000 0.286 130 Y C 2.975 178.934 175.900 0.099 0.000 1.145 130 Y CA 1.322 59.456 58.100 0.058 0.000 1.148 130 Y CB -0.471 37.980 38.460 -0.015 0.000 0.981 130 Y HN 0.256 nan 8.280 nan 0.000 0.507 131 A N -0.402 122.441 122.820 0.039 0.000 1.883 131 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 131 A C 1.938 179.544 177.584 0.038 0.000 1.186 131 A CA 2.174 54.188 52.037 -0.038 0.000 0.624 131 A CB -1.378 17.567 19.000 -0.091 0.000 0.822 131 A HN 0.760 nan 8.150 nan 0.000 0.444 132 H N -1.001 118.094 119.070 0.042 0.000 2.457 132 H HA -0.078 4.477 4.556 -0.001 0.000 0.294 132 H C 2.129 177.448 175.328 -0.015 0.000 1.064 132 H CA 1.111 57.171 56.048 0.020 0.000 1.330 132 H CB 0.038 29.816 29.762 0.025 0.000 1.395 132 H HN 0.619 nan 8.280 nan 0.000 0.541 133 Q N -0.045 119.804 119.800 0.081 0.000 2.369 133 Q HA -0.089 4.250 4.340 -0.001 0.000 0.206 133 Q C 0.493 176.316 176.000 -0.295 0.000 0.963 133 Q CA 0.857 56.607 55.803 -0.089 0.000 0.894 133 Q CB 0.365 29.032 28.738 -0.119 0.000 0.965 133 Q HN 0.663 nan 8.270 nan 0.000 0.475 134 H N -1.147 117.822 119.070 -0.167 0.000 2.512 134 H HA 0.171 4.726 4.556 -0.001 0.000 0.276 134 H C -0.456 174.827 175.328 -0.075 0.000 1.126 134 H CA -0.355 55.597 56.048 -0.159 0.000 1.060 134 H CB 0.253 29.857 29.762 -0.262 0.000 1.646 134 H HN 0.114 nan 8.280 nan 0.000 0.571 135 N N 0.410 119.138 118.700 0.047 0.000 2.735 135 N HA -0.174 4.566 4.740 -0.001 0.000 0.248 135 N C -1.363 174.193 175.510 0.076 0.000 1.083 135 N CA 0.501 53.583 53.050 0.052 0.000 0.703 135 N CB -1.200 37.299 38.487 0.019 0.000 1.005 135 N HN 0.146 nan 8.380 nan 0.000 0.550 136 V N 0.317 120.294 119.914 0.104 0.000 2.417 136 V HA 0.803 4.922 4.120 -0.001 0.000 0.291 136 V C 0.832 177.017 176.094 0.151 0.000 1.024 136 V CA -0.508 61.847 62.300 0.092 0.000 0.861 136 V CB 1.352 33.200 31.823 0.042 0.000 0.985 136 V HN 0.429 nan 8.190 nan 0.000 0.436 137 A N 4.779 127.683 122.820 0.140 0.000 2.351 137 A HA 0.714 5.033 4.320 -0.001 0.000 0.257 137 A C -0.377 177.291 177.584 0.140 0.000 1.087 137 A CA -0.302 51.839 52.037 0.172 0.000 0.798 137 A CB 0.779 19.854 19.000 0.124 0.000 1.033 137 A HN 0.709 nan 8.150 nan 0.000 0.488 138 V N 3.304 123.312 119.914 0.156 0.000 2.444 138 V HA 0.288 4.408 4.120 -0.001 0.000 0.294 138 V C -0.215 175.948 176.094 0.116 0.000 1.022 138 V CA -0.186 62.177 62.300 0.104 0.000 0.850 138 V CB 1.335 33.179 31.823 0.036 0.000 0.992 138 V HN 0.721 nan 8.190 nan 0.000 0.426 139 I N 5.440 126.081 120.570 0.119 0.000 2.325 139 I HA 0.369 4.538 4.170 -0.001 0.000 0.291 139 I C 0.077 176.261 176.117 0.112 0.000 1.019 139 I CA 0.033 61.404 61.300 0.119 0.000 1.302 139 I CB 1.212 39.298 38.000 0.144 0.000 1.401 139 I HN 0.571 nan 8.210 nan 0.000 0.485 140 M N 7.394 127.047 119.600 0.088 0.000 2.180 140 M HA 0.347 4.826 4.480 -0.001 0.000 0.350 140 M C -0.209 176.125 176.300 0.055 0.000 1.125 140 M CA -0.093 55.250 55.300 0.071 0.000 1.031 140 M CB 1.006 33.633 32.600 0.045 0.000 1.623 140 M HN 0.691 nan 8.290 nan 0.000 0.451 141 S N 4.270 120.011 115.700 0.069 0.000 2.634 141 S HA 0.673 5.142 4.470 -0.001 0.000 0.296 141 S C -1.120 173.495 174.600 0.026 0.000 1.104 141 S CA -0.918 57.319 58.200 0.063 0.000 0.920 141 S CB 1.995 65.299 63.200 0.172 0.000 1.111 141 S HN 0.867 nan 8.310 nan 0.000 0.493 142 N N 0.281 118.976 118.700 -0.008 0.000 2.371 142 N HA 0.326 5.066 4.740 -0.001 0.000 0.280 142 N C -2.267 173.219 175.510 -0.041 0.000 1.084 142 N CA -0.268 52.772 53.050 -0.017 0.000 0.892 142 N CB 1.746 40.128 38.487 -0.176 0.000 1.653 142 N HN 0.820 nan 8.380 nan 0.000 0.480 143 H N 0.397 119.485 119.070 0.031 0.000 2.717 143 H HA 0.355 4.911 4.556 -0.001 0.000 0.366 143 H C -1.299 174.076 175.328 0.077 0.000 1.132 143 H CA -0.461 55.596 56.048 0.015 0.000 1.180 143 H CB 1.929 31.760 29.762 0.115 0.000 1.678 143 H HN 0.366 nan 8.280 nan 0.000 0.537 144 D N 2.962 123.406 120.400 0.073 0.000 2.473 144 D HA 0.103 4.742 4.640 -0.001 0.000 0.253 144 D C -0.348 175.972 176.300 0.033 0.000 1.233 144 D CA -0.376 53.696 54.000 0.120 0.000 0.908 144 D CB 0.430 41.279 40.800 0.082 0.000 1.170 144 D HN 0.426 nan 8.370 nan 0.000 0.558 145 F N 1.513 121.529 119.950 0.109 0.000 2.811 145 F HA 0.043 4.570 4.527 -0.001 0.000 0.301 145 F C 1.880 177.753 175.800 0.121 0.000 1.151 145 F CA 0.326 58.381 58.000 0.092 0.000 1.412 145 F CB 0.271 39.311 39.000 0.066 0.000 1.113 145 F HN 0.501 nan 8.300 nan 0.000 0.579 146 H N 0.294 119.453 119.070 0.148 0.000 2.460 146 H HA 0.217 4.773 4.556 -0.001 0.000 0.297 146 H C 0.640 175.994 175.328 0.042 0.000 1.023 146 H CA 0.725 56.826 56.048 0.088 0.000 1.321 146 H CB 0.394 30.201 29.762 0.075 0.000 1.455 146 H HN 0.139 nan 8.280 nan 0.000 0.539 147 K N -1.284 119.058 120.400 -0.097 0.000 2.466 147 K HA 0.426 4.745 4.320 -0.001 0.000 0.277 147 K C -1.307 175.245 176.600 -0.080 0.000 1.039 147 K CA -0.916 55.265 56.287 -0.176 0.000 0.904 147 K CB 1.588 33.949 32.500 -0.232 0.000 1.506 147 K HN -0.087 nan 8.250 nan 0.000 0.441 148 T N 2.729 117.235 114.554 -0.080 0.000 2.791 148 T HA 0.396 4.745 4.350 -0.001 0.000 0.288 148 T C -2.553 172.125 174.700 -0.037 0.000 0.999 148 T CA -1.232 60.834 62.100 -0.058 0.000 0.952 148 T CB 1.364 70.194 68.868 -0.064 0.000 0.938 148 T HN 0.393 nan 8.240 nan 0.000 0.444 149 P HA 0.447 nan 4.420 nan 0.000 0.274 149 P C -0.480 176.815 177.300 -0.009 0.000 1.256 149 P CA -0.675 62.423 63.100 -0.003 0.000 0.795 149 P CB 0.393 32.104 31.700 0.018 0.000 1.038 150 A N 0.864 123.683 122.820 -0.002 0.000 2.520 150 A HA 0.315 4.635 4.320 -0.001 0.000 0.235 150 A C 1.678 179.261 177.584 -0.001 0.000 1.065 150 A CA 0.488 52.523 52.037 -0.003 0.000 0.764 150 A CB -0.688 18.314 19.000 0.003 0.000 1.002 150 A HN 0.598 nan 8.150 nan 0.000 0.502 151 A N 1.249 124.068 122.820 -0.002 0.000 1.892 151 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 151 A C 1.931 179.523 177.584 0.014 0.000 1.188 151 A CA 2.024 54.064 52.037 0.004 0.000 0.631 151 A CB -0.646 18.359 19.000 0.009 0.000 0.822 151 A HN 0.964 nan 8.150 nan 0.000 0.447 152 E N 0.239 120.449 120.200 0.015 0.000 2.118 152 E HA -0.285 4.064 4.350 -0.001 0.000 0.195 152 E C 1.813 178.416 176.600 0.005 0.000 0.992 152 E CA 1.629 58.037 56.400 0.014 0.000 0.804 152 E CB -0.644 29.064 29.700 0.014 0.000 0.741 152 E HN 0.847 nan 8.360 nan 0.000 0.458 153 E N 0.867 121.073 120.200 0.009 0.000 2.107 153 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 153 E C 2.364 178.970 176.600 0.009 0.000 0.982 153 E CA 0.577 56.986 56.400 0.015 0.000 0.809 153 E CB -0.038 29.679 29.700 0.027 0.000 0.756 153 E HN 0.306 nan 8.360 nan 0.000 0.459 154 I N 0.496 121.067 120.570 0.003 0.000 2.179 154 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 154 I C 2.324 178.435 176.117 -0.010 0.000 1.088 154 I CA 0.762 62.058 61.300 -0.008 0.000 1.357 154 I CB -0.187 37.806 38.000 -0.012 0.000 1.051 154 I HN 0.070 nan 8.210 nan 0.000 0.409 155 V N 0.419 120.334 119.914 0.001 0.000 2.407 155 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 155 V C 2.475 178.539 176.094 -0.049 0.000 1.055 155 V CA 1.909 64.209 62.300 -0.001 0.000 1.049 155 V CB -0.694 31.148 31.823 0.031 0.000 0.662 155 V HN 0.505 nan 8.190 nan 0.000 0.455 156 Q N -0.044 119.727 119.800 -0.048 0.000 2.061 156 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 156 Q C 2.509 178.482 176.000 -0.046 0.000 0.984 156 Q CA 1.892 57.661 55.803 -0.057 0.000 0.846 156 Q CB -0.044 28.678 28.738 -0.026 0.000 0.902 156 Q HN 0.573 nan 8.270 nan 0.000 0.421 157 R N -0.089 120.389 120.500 -0.036 0.000 2.073 157 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 157 R C 2.472 178.730 176.300 -0.070 0.000 1.134 157 R CA 1.474 57.533 56.100 -0.068 0.000 0.952 157 R CB -0.411 29.833 30.300 -0.093 0.000 0.850 157 R HN 0.304 nan 8.270 nan 0.000 0.433 158 L N 0.331 121.525 121.223 -0.048 0.000 2.079 158 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 158 L C 2.573 179.431 176.870 -0.019 0.000 1.081 158 L CA 1.510 56.334 54.840 -0.026 0.000 0.752 158 L CB -0.330 41.729 42.059 0.000 0.000 0.896 158 L HN 0.182 nan 8.230 nan 0.000 0.433 159 R N -0.256 120.219 120.500 -0.041 0.000 2.090 159 R HA -0.151 4.189 4.340 -0.001 0.000 0.228 159 R C 2.266 178.544 176.300 -0.035 0.000 1.110 159 R CA 0.882 56.952 56.100 -0.050 0.000 0.973 159 R CB -0.217 30.002 30.300 -0.135 0.000 0.869 159 R HN 0.059 nan 8.270 nan 0.000 0.440 160 K N 1.301 121.677 120.400 -0.040 0.000 2.097 160 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 160 K C 1.894 178.484 176.600 -0.017 0.000 1.049 160 K CA 1.527 57.798 56.287 -0.026 0.000 0.933 160 K CB -0.077 32.407 32.500 -0.027 0.000 0.717 160 K HN 0.071 nan 8.250 nan 0.000 0.442 161 M N 0.078 119.662 119.600 -0.026 0.000 2.117 161 M HA -0.198 4.281 4.480 -0.001 0.000 0.262 161 M C 2.288 178.599 176.300 0.019 0.000 1.065 161 M CA 1.727 57.022 55.300 -0.010 0.000 1.114 161 M CB -0.306 32.284 32.600 -0.016 0.000 1.361 161 M HN 0.197 nan 8.290 nan 0.000 0.408 162 Q N -0.031 119.782 119.800 0.021 0.000 2.084 162 Q HA -0.234 4.105 4.340 -0.001 0.000 0.202 162 Q C 1.999 178.023 176.000 0.039 0.000 0.978 162 Q CA 1.596 57.421 55.803 0.037 0.000 0.844 162 Q CB -0.267 28.494 28.738 0.039 0.000 0.898 162 Q HN 0.571 nan 8.270 nan 0.000 0.426 163 E N 0.818 121.033 120.200 0.025 0.000 2.110 163 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 163 E C 1.649 178.270 176.600 0.035 0.000 0.988 163 E CA 0.683 57.098 56.400 0.025 0.000 0.804 163 E CB 0.016 29.723 29.700 0.011 0.000 0.745 163 E HN 0.321 nan 8.360 nan 0.000 0.458 164 L N -0.527 120.717 121.223 0.035 0.000 2.610 164 L HA 0.125 4.464 4.340 -0.001 0.000 0.232 164 L C 1.374 178.281 176.870 0.062 0.000 1.149 164 L CA 0.518 55.383 54.840 0.042 0.000 0.872 164 L CB 0.171 42.250 42.059 0.033 0.000 0.992 164 L HN 0.452 nan 8.230 nan 0.000 0.447 165 G N -0.308 108.539 108.800 0.079 0.000 2.141 165 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.231 165 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.231 165 G C 0.424 175.429 174.900 0.175 0.000 0.984 165 G CA -0.133 45.048 45.100 0.135 0.000 0.660 165 G HN 0.475 nan 8.290 nan 0.000 0.525 166 A N 0.188 123.074 122.820 0.111 0.000 2.565 166 A HA 0.444 4.763 4.320 -0.001 0.000 0.237 166 A C 1.309 178.973 177.584 0.133 0.000 1.053 166 A CA 1.088 53.191 52.037 0.111 0.000 0.755 166 A CB 0.265 19.308 19.000 0.072 0.000 0.980 166 A HN 0.293 nan 8.150 nan 0.000 0.506 167 D N 0.975 121.471 120.400 0.160 0.000 2.162 167 D HA 0.043 4.682 4.640 -0.001 0.000 0.203 167 D C 0.190 176.543 176.300 0.088 0.000 0.967 167 D CA 1.505 55.581 54.000 0.127 0.000 0.840 167 D CB 0.143 41.034 40.800 0.152 0.000 0.972 167 D HN 0.573 nan 8.370 nan 0.000 0.482 168 I N 1.629 122.253 120.570 0.090 0.000 2.517 168 I HA 0.212 4.381 4.170 -0.001 0.000 0.280 168 I C -2.692 173.467 176.117 0.070 0.000 1.061 168 I CA -2.005 59.340 61.300 0.075 0.000 1.091 168 I CB 2.672 40.719 38.000 0.079 0.000 1.205 168 I HN -0.389 nan 8.210 nan 0.000 0.459 169 P HA 0.161 nan 4.420 nan 0.000 0.271 169 P C -0.962 176.359 177.300 0.034 0.000 1.216 169 P CA -0.270 62.852 63.100 0.036 0.000 0.776 169 P CB 0.692 32.408 31.700 0.026 0.000 0.881 170 K N 3.288 123.699 120.400 0.018 0.000 2.513 170 K HA 0.657 4.976 4.320 -0.001 0.000 0.251 170 K C -1.823 174.735 176.600 -0.070 0.000 0.939 170 K CA -0.736 55.553 56.287 0.004 0.000 0.793 170 K CB 1.482 34.013 32.500 0.052 0.000 1.241 170 K HN 0.410 nan 8.250 nan 0.000 0.431 171 I N 2.689 123.192 120.570 -0.112 0.000 2.607 171 I HA 0.554 4.724 4.170 -0.001 0.000 0.290 171 I C -1.728 174.235 176.117 -0.257 0.000 1.129 171 I CA -0.499 60.688 61.300 -0.188 0.000 1.042 171 I CB 2.018 39.946 38.000 -0.120 0.000 1.242 171 I HN 0.815 nan 8.210 nan 0.000 0.421 172 A N 7.589 130.148 122.820 -0.436 0.000 2.319 172 A HA 0.782 5.102 4.320 -0.001 0.000 0.310 172 A C -1.145 176.234 177.584 -0.341 0.000 1.152 172 A CA -0.467 51.305 52.037 -0.441 0.000 0.783 172 A CB 1.379 19.950 19.000 -0.715 0.000 1.184 172 A HN 0.762 nan 8.150 nan 0.000 0.474 173 V N 0.097 119.866 119.914 -0.242 0.000 3.040 173 V HA 0.886 5.005 4.120 -0.001 0.000 0.312 173 V C -0.517 175.467 176.094 -0.183 0.000 1.115 173 V CA -1.037 61.153 62.300 -0.184 0.000 0.998 173 V CB 1.854 33.609 31.823 -0.113 0.000 1.042 173 V HN 0.950 nan 8.190 nan 0.000 0.433 174 M N 5.324 124.835 119.600 -0.148 0.000 2.129 174 M HA 0.680 5.159 4.480 -0.001 0.000 0.348 174 M C -2.757 173.490 176.300 -0.088 0.000 1.116 174 M CA -2.295 52.936 55.300 -0.116 0.000 1.022 174 M CB 1.742 34.299 32.600 -0.071 0.000 1.599 174 M HN 0.630 nan 8.290 nan 0.000 0.449 175 P HA 0.217 nan 4.420 nan 0.000 0.282 175 P C -1.078 176.184 177.300 -0.063 0.000 1.249 175 P CA -0.069 62.990 63.100 -0.068 0.000 0.806 175 P CB 1.004 32.669 31.700 -0.058 0.000 0.984 176 Q N 0.044 119.801 119.800 -0.070 0.000 2.350 176 Q HA 0.122 4.462 4.340 -0.001 0.000 0.225 176 Q C 0.552 176.526 176.000 -0.043 0.000 0.878 176 Q CA 0.598 56.363 55.803 -0.064 0.000 0.935 176 Q CB 0.600 29.282 28.738 -0.093 0.000 1.099 176 Q HN 0.640 nan 8.270 nan 0.000 0.527 177 T N -4.019 110.509 114.554 -0.043 0.000 2.841 177 T HA 0.347 4.696 4.350 -0.001 0.000 0.296 177 T C 0.352 175.031 174.700 -0.035 0.000 1.166 177 T CA -0.890 61.190 62.100 -0.033 0.000 1.007 177 T CB 1.741 70.590 68.868 -0.032 0.000 1.253 177 T HN -0.179 nan 8.240 nan 0.000 0.511 178 K N 0.255 120.637 120.400 -0.029 0.000 2.057 178 K HA 0.023 4.342 4.320 -0.001 0.000 0.207 178 K C 2.522 179.098 176.600 -0.039 0.000 1.049 178 K CA 1.271 57.539 56.287 -0.031 0.000 0.931 178 K CB -0.573 31.912 32.500 -0.024 0.000 0.714 178 K HN 0.677 nan 8.250 nan 0.000 0.440 179 A N 2.000 124.798 122.820 -0.036 0.000 1.978 179 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 179 A C 1.487 179.043 177.584 -0.047 0.000 1.170 179 A CA 1.851 53.865 52.037 -0.039 0.000 0.636 179 A CB -0.385 18.596 19.000 -0.031 0.000 0.810 179 A HN 0.179 nan 8.150 nan 0.000 0.448 180 D N -0.338 120.033 120.400 -0.048 0.000 2.178 180 D HA -0.087 4.553 4.640 -0.001 0.000 0.201 180 D C 2.002 178.264 176.300 -0.064 0.000 0.980 180 D CA 1.218 55.185 54.000 -0.055 0.000 0.842 180 D CB -0.267 40.498 40.800 -0.058 0.000 0.948 180 D HN 0.258 nan 8.370 nan 0.000 0.472 181 V N 0.902 120.776 119.914 -0.066 0.000 2.307 181 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 181 V C 2.584 178.618 176.094 -0.100 0.000 1.045 181 V CA 1.116 63.369 62.300 -0.079 0.000 1.024 181 V CB -0.450 31.330 31.823 -0.072 0.000 0.651 181 V HN 0.213 nan 8.190 nan 0.000 0.449 182 L N -0.389 120.776 121.223 -0.097 0.000 2.141 182 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 182 L C 2.606 179.417 176.870 -0.098 0.000 1.094 182 L CA 1.699 56.470 54.840 -0.115 0.000 0.763 182 L CB -1.080 40.925 42.059 -0.090 0.000 0.908 182 L HN 0.337 nan 8.230 nan 0.000 0.437 183 T N 0.516 115.028 114.554 -0.071 0.000 2.746 183 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 183 T C 1.920 176.585 174.700 -0.058 0.000 1.039 183 T CA 1.034 63.102 62.100 -0.054 0.000 1.142 183 T CB -0.167 68.675 68.868 -0.043 0.000 0.866 183 T HN 0.175 nan 8.240 nan 0.000 0.444 184 L N 0.947 122.128 121.223 -0.070 0.000 2.046 184 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 184 L C 2.143 178.966 176.870 -0.077 0.000 1.077 184 L CA 1.730 56.529 54.840 -0.069 0.000 0.747 184 L CB -0.987 41.026 42.059 -0.077 0.000 0.896 184 L HN 0.335 nan 8.230 nan 0.000 0.432 185 L N -0.544 120.603 121.223 -0.127 0.000 2.056 185 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 185 L C 2.476 179.275 176.870 -0.119 0.000 1.078 185 L CA 1.555 56.282 54.840 -0.189 0.000 0.749 185 L CB -0.830 40.987 42.059 -0.404 0.000 0.901 185 L HN 0.233 nan 8.230 nan 0.000 0.433 186 T N -0.069 114.431 114.554 -0.090 0.000 2.746 186 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 186 T C 2.006 176.710 174.700 0.006 0.000 1.039 186 T CA 1.360 63.442 62.100 -0.030 0.000 1.142 186 T CB -0.210 68.642 68.868 -0.026 0.000 0.866 186 T HN 0.446 nan 8.240 nan 0.000 0.444 187 A N 1.221 124.041 122.820 -0.000 0.000 1.933 187 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 187 A C 2.547 180.156 177.584 0.041 0.000 1.175 187 A CA 2.056 54.108 52.037 0.024 0.000 0.628 187 A CB -1.206 17.798 19.000 0.008 0.000 0.814 187 A HN 0.478 nan 8.150 nan 0.000 0.444 188 T N -0.350 114.220 114.554 0.026 0.000 2.708 188 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 188 T C 1.888 176.635 174.700 0.079 0.000 1.037 188 T CA 1.639 63.769 62.100 0.050 0.000 1.146 188 T CB -0.452 68.444 68.868 0.047 0.000 0.865 188 T HN 0.156 nan 8.240 nan 0.000 0.435 189 V N 1.575 121.544 119.914 0.091 0.000 2.295 189 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 189 V C 2.500 178.631 176.094 0.062 0.000 1.049 189 V CA 1.684 64.049 62.300 0.108 0.000 1.024 189 V CB -0.613 31.300 31.823 0.151 0.000 0.648 189 V HN 0.552 nan 8.190 nan 0.000 0.447 190 E N -0.562 119.673 120.200 0.058 0.000 2.077 190 E HA -0.295 4.055 4.350 -0.001 0.000 0.193 190 E C 2.093 178.731 176.600 0.063 0.000 0.989 190 E CA 1.695 58.122 56.400 0.045 0.000 0.800 190 E CB -0.257 29.496 29.700 0.088 0.000 0.746 190 E HN 0.471 nan 8.360 nan 0.000 0.452 191 M N 1.141 120.818 119.600 0.128 0.000 2.067 191 M HA -0.204 4.275 4.480 -0.001 0.000 0.260 191 M C 2.257 178.616 176.300 0.099 0.000 1.069 191 M CA 1.707 57.114 55.300 0.179 0.000 1.117 191 M CB -0.239 32.441 32.600 0.133 0.000 1.334 191 M HN -0.070 nan 8.290 nan 0.000 0.407 192 Q N 0.194 120.033 119.800 0.064 0.000 2.084 192 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 192 Q C 1.768 177.772 176.000 0.006 0.000 0.978 192 Q CA 2.108 57.936 55.803 0.042 0.000 0.844 192 Q CB -0.243 28.525 28.738 0.049 0.000 0.898 192 Q HN 0.740 nan 8.270 nan 0.000 0.426 193 E N -0.597 119.591 120.200 -0.019 0.000 2.122 193 E HA -0.057 4.292 4.350 -0.001 0.000 0.190 193 E C 2.171 178.693 176.600 -0.130 0.000 0.977 193 E CA 0.500 56.866 56.400 -0.057 0.000 0.820 193 E CB 0.209 29.882 29.700 -0.046 0.000 0.770 193 E HN 0.296 nan 8.360 nan 0.000 0.462 194 R N -0.851 119.498 120.500 -0.251 0.000 2.167 194 R HA 0.080 4.420 4.340 -0.001 0.000 0.201 194 R C 1.153 177.122 176.300 -0.551 0.000 1.024 194 R CA 0.626 56.413 56.100 -0.522 0.000 1.053 194 R CB 0.337 30.053 30.300 -0.974 0.000 0.987 194 R HN 0.180 nan 8.270 nan 0.000 0.493 195 Y N -0.266 120.043 120.300 0.015 0.000 2.467 195 Y HA 0.421 4.971 4.550 -0.001 0.000 0.259 195 Y C 0.702 176.610 175.900 0.015 0.000 1.084 195 Y CA -0.827 57.281 58.100 0.014 0.000 1.275 195 Y CB 0.277 38.746 38.460 0.014 0.000 1.208 195 Y HN -0.093 nan 8.280 nan 0.000 0.511 196 A N 1.460 124.365 122.820 0.140 0.000 2.440 196 A HA 0.333 4.653 4.320 -0.001 0.000 0.251 196 A C 0.149 177.769 177.584 0.061 0.000 1.089 196 A CA 0.240 52.333 52.037 0.094 0.000 0.779 196 A CB -0.123 18.921 19.000 0.073 0.000 1.022 196 A HN 0.396 nan 8.150 nan 0.000 0.492 197 D N 1.004 121.437 120.400 0.055 0.000 2.571 197 D HA 0.171 4.810 4.640 -0.001 0.000 0.239 197 D C 0.252 176.571 176.300 0.032 0.000 1.267 197 D CA -0.250 53.773 54.000 0.038 0.000 0.823 197 D CB -0.068 40.754 40.800 0.037 0.000 1.056 197 D HN 0.694 nan 8.370 nan 0.000 0.494 198 R N -1.785 118.737 120.500 0.037 0.000 2.733 198 R HA 0.599 4.938 4.340 -0.001 0.000 0.272 198 R C -3.387 172.936 176.300 0.038 0.000 1.029 198 R CA -1.559 54.562 56.100 0.034 0.000 0.888 198 R CB -0.102 30.221 30.300 0.038 0.000 1.251 198 R HN -0.280 nan 8.270 nan 0.000 0.464 199 P HA 0.287 nan 4.420 nan 0.000 0.274 199 P C -0.531 176.796 177.300 0.046 0.000 1.231 199 P CA -0.484 62.639 63.100 0.038 0.000 0.790 199 P CB 0.525 32.246 31.700 0.035 0.000 0.951 200 I N -1.535 119.063 120.570 0.047 0.000 2.785 200 I HA 0.635 4.804 4.170 -0.001 0.000 0.302 200 I C -1.046 175.102 176.117 0.051 0.000 1.069 200 I CA -1.354 59.976 61.300 0.049 0.000 1.045 200 I CB 2.245 40.273 38.000 0.047 0.000 1.236 200 I HN 0.097 nan 8.210 nan 0.000 0.429 201 I N 3.699 124.301 120.570 0.054 0.000 2.436 201 I HA 0.525 4.694 4.170 -0.001 0.000 0.289 201 I C -0.365 175.777 176.117 0.041 0.000 1.010 201 I CA -0.317 61.023 61.300 0.066 0.000 1.098 201 I CB 2.235 40.299 38.000 0.106 0.000 1.266 201 I HN 0.825 nan 8.210 nan 0.000 0.434 202 T N 4.884 119.460 114.554 0.037 0.000 2.916 202 T HA 0.825 5.175 4.350 -0.001 0.000 0.305 202 T C -0.749 173.951 174.700 -0.001 0.000 1.119 202 T CA -0.840 61.259 62.100 -0.002 0.000 1.008 202 T CB 2.246 71.112 68.868 -0.004 0.000 1.129 202 T HN 0.521 nan 8.240 nan 0.000 0.480 203 M N 0.416 119.988 119.600 -0.048 0.000 2.465 203 M HA 0.616 5.095 4.480 -0.001 0.000 0.284 203 M C -1.309 174.938 176.300 -0.090 0.000 1.212 203 M CA -0.776 54.496 55.300 -0.047 0.000 0.910 203 M CB 1.383 33.967 32.600 -0.027 0.000 1.725 203 M HN 0.672 nan 8.290 nan 0.000 0.477 204 S N 2.736 118.391 115.700 -0.075 0.000 2.422 204 S HA 0.696 5.166 4.470 -0.001 0.000 0.308 204 S C -0.189 174.362 174.600 -0.082 0.000 1.097 204 S CA -0.599 57.547 58.200 -0.089 0.000 1.099 204 S CB 0.431 63.586 63.200 -0.076 0.000 0.976 204 S HN 0.742 nan 8.310 nan 0.000 0.471 205 M N 3.414 122.946 119.600 -0.115 0.000 2.055 205 M HA 0.335 4.814 4.480 -0.001 0.000 0.279 205 M C 0.714 176.982 176.300 -0.052 0.000 1.236 205 M CA 0.197 55.438 55.300 -0.099 0.000 1.074 205 M CB 0.565 33.056 32.600 -0.182 0.000 1.394 205 M HN 1.065 nan 8.290 nan 0.000 0.492 206 S N -0.865 114.822 115.700 -0.021 0.000 3.663 206 S HA -0.168 4.301 4.470 -0.001 0.000 0.779 206 S C 0.321 174.923 174.600 0.002 0.000 1.254 206 S CA 0.504 58.706 58.200 0.003 0.000 1.164 206 S CB -0.441 62.761 63.200 0.003 0.000 0.532 206 S HN 0.981 nan 8.310 nan 0.000 0.505 207 K N 0.497 120.903 120.400 0.010 0.000 2.113 207 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 207 K C 2.107 178.708 176.600 0.002 0.000 1.047 207 K CA 2.294 58.586 56.287 0.009 0.000 0.928 207 K CB -0.960 31.547 32.500 0.012 0.000 0.716 207 K HN 0.721 nan 8.250 nan 0.000 0.446 208 T N -0.412 114.139 114.554 -0.004 0.000 2.759 208 T HA -0.115 4.234 4.350 -0.001 0.000 0.269 208 T C 1.524 176.212 174.700 -0.020 0.000 1.042 208 T CA 1.497 63.590 62.100 -0.012 0.000 1.140 208 T CB -0.220 68.639 68.868 -0.016 0.000 0.864 208 T HN 0.499 nan 8.240 nan 0.000 0.455 209 G N 0.229 109.014 108.800 -0.024 0.000 3.141 209 G HA2 0.154 4.114 3.960 -0.001 0.000 0.218 209 G HA3 0.154 4.114 3.960 -0.001 0.000 0.218 209 G C 1.407 176.295 174.900 -0.020 0.000 1.170 209 G CA -0.117 44.963 45.100 -0.033 0.000 0.769 209 G HN 0.384 nan 8.290 nan 0.000 0.546 210 V N 0.531 120.442 119.914 -0.006 0.000 2.568 210 V HA -0.171 3.948 4.120 -0.001 0.000 0.253 210 V C 2.511 178.613 176.094 0.014 0.000 1.072 210 V CA 1.562 63.867 62.300 0.009 0.000 1.084 210 V CB -0.207 31.625 31.823 0.015 0.000 0.676 210 V HN 0.357 nan 8.190 nan 0.000 0.469 211 I N 0.932 121.505 120.570 0.006 0.000 2.454 211 I HA -0.168 4.001 4.170 -0.001 0.000 0.254 211 I C 2.607 178.736 176.117 0.019 0.000 1.156 211 I CA 1.966 63.275 61.300 0.015 0.000 1.433 211 I CB -0.333 37.669 38.000 0.002 0.000 1.082 211 I HN 0.582 nan 8.210 nan 0.000 0.432 212 S N -0.123 115.574 115.700 -0.004 0.000 2.453 212 S HA -0.094 4.376 4.470 -0.001 0.000 0.231 212 S C 2.028 176.650 174.600 0.036 0.000 1.005 212 S CA 0.471 58.669 58.200 -0.003 0.000 0.949 212 S CB -0.479 62.700 63.200 -0.036 0.000 0.774 212 S HN 0.487 nan 8.310 nan 0.000 0.510 213 R N 0.244 120.769 120.500 0.041 0.000 2.297 213 R HA 0.358 4.697 4.340 -0.001 0.000 0.197 213 R C 1.485 177.823 176.300 0.064 0.000 0.943 213 R CA 0.444 56.580 56.100 0.061 0.000 1.038 213 R CB -0.174 30.164 30.300 0.063 0.000 0.957 213 R HN 0.439 nan 8.270 nan 0.000 0.484 214 L N -1.117 120.146 121.223 0.065 0.000 2.500 214 L HA 0.282 4.622 4.340 -0.001 0.000 0.219 214 L C 1.526 178.449 176.870 0.089 0.000 1.057 214 L CA 0.159 55.039 54.840 0.067 0.000 0.854 214 L CB 0.206 42.300 42.059 0.059 0.000 1.078 214 L HN -0.010 nan 8.230 nan 0.000 0.480 215 A N 0.209 123.109 122.820 0.133 0.000 2.684 215 A HA 0.398 4.717 4.320 -0.001 0.000 0.288 215 A C 1.764 179.480 177.584 0.219 0.000 1.337 215 A CA 0.380 52.535 52.037 0.197 0.000 0.946 215 A CB -0.599 18.609 19.000 0.346 0.000 1.093 215 A HN 0.308 nan 8.150 nan 0.000 0.543 216 G N -0.065 108.820 108.800 0.141 0.000 2.448 216 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.219 216 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.219 216 G C 1.234 176.176 174.900 0.070 0.000 1.127 216 G CA 1.049 46.221 45.100 0.121 0.000 0.766 216 G HN 0.658 nan 8.290 nan 0.000 0.552 217 E N -0.344 119.880 120.200 0.041 0.000 2.077 217 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 217 E C 2.474 179.045 176.600 -0.050 0.000 0.989 217 E CA 1.246 57.653 56.400 0.012 0.000 0.800 217 E CB -0.130 29.593 29.700 0.038 0.000 0.746 217 E HN 0.244 nan 8.360 nan 0.000 0.452 218 V N -0.567 119.266 119.914 -0.136 0.000 2.379 218 V HA -0.123 3.996 4.120 -0.001 0.000 0.243 218 V C 1.579 177.429 176.094 -0.406 0.000 1.035 218 V CA 1.450 63.536 62.300 -0.356 0.000 1.035 218 V CB -0.352 31.076 31.823 -0.658 0.000 0.673 218 V HN 0.289 nan 8.190 nan 0.000 0.457 219 F N 1.326 121.283 119.950 0.012 0.000 2.615 219 F HA 0.439 4.965 4.527 -0.001 0.000 0.297 219 F C 1.953 177.758 175.800 0.009 0.000 1.124 219 F CA 1.005 59.011 58.000 0.009 0.000 1.451 219 F CB 0.041 39.046 39.000 0.008 0.000 1.103 219 F HN 0.408 nan 8.300 nan 0.000 0.569 220 G N -0.924 107.955 108.800 0.131 0.000 2.296 220 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.188 220 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.188 220 G C 0.352 175.298 174.900 0.078 0.000 1.000 220 G CA -0.003 45.150 45.100 0.088 0.000 0.672 220 G HN 0.298 nan 8.290 nan 0.000 0.483 221 S N 0.814 116.570 115.700 0.092 0.000 2.505 221 S HA 0.618 5.087 4.470 -0.001 0.000 0.276 221 S C 1.568 176.200 174.600 0.054 0.000 1.274 221 S CA 0.883 59.126 58.200 0.071 0.000 1.053 221 S CB 1.150 64.396 63.200 0.075 0.000 0.919 221 S HN 1.464 nan 8.310 nan 0.000 0.490 222 A N 4.087 126.933 122.820 0.043 0.000 2.169 222 A HA 0.612 4.932 4.320 -0.001 0.000 0.212 222 A C 0.882 178.474 177.584 0.013 0.000 1.153 222 A CA 0.682 52.735 52.037 0.027 0.000 0.756 222 A CB -0.261 18.755 19.000 0.027 0.000 0.813 222 A HN 1.243 nan 8.150 nan 0.000 0.471 223 A N -2.212 120.619 122.820 0.019 0.000 2.606 223 A HA 0.697 5.016 4.320 -0.001 0.000 0.293 223 A C -0.498 177.091 177.584 0.009 0.000 1.082 223 A CA 0.161 52.188 52.037 -0.016 0.000 0.685 223 A CB 0.932 19.900 19.000 -0.053 0.000 1.284 223 A HN 0.484 nan 8.150 nan 0.000 0.408 224 T N -0.049 114.479 114.554 -0.044 0.000 2.923 224 T HA 0.641 4.991 4.350 -0.001 0.000 0.311 224 T C -1.779 172.896 174.700 -0.042 0.000 1.183 224 T CA -0.266 61.859 62.100 0.042 0.000 1.020 224 T CB 0.417 69.318 68.868 0.054 0.000 1.165 224 T HN 0.478 nan 8.240 nan 0.000 0.482 225 F N 2.139 122.108 119.950 0.030 0.000 2.404 225 F HA 0.701 5.227 4.527 -0.001 0.000 0.339 225 F C 1.145 176.956 175.800 0.019 0.000 1.105 225 F CA -0.017 58.001 58.000 0.029 0.000 1.087 225 F CB 1.834 40.856 39.000 0.036 0.000 1.143 225 F HN 0.735 nan 8.300 nan 0.000 0.491 226 G N 0.564 109.456 108.800 0.154 0.000 2.600 226 G HA2 0.730 4.689 3.960 -0.001 0.000 0.303 226 G HA3 0.730 4.689 3.960 -0.001 0.000 0.303 226 G C -1.830 173.111 174.900 0.068 0.000 1.253 226 G CA -0.995 44.157 45.100 0.087 0.000 0.974 226 G HN 0.837 nan 8.290 nan 0.000 0.483 227 A N -0.153 122.682 122.820 0.025 0.000 2.330 227 A HA 0.664 4.984 4.320 -0.001 0.000 0.327 227 A C 0.742 178.278 177.584 -0.079 0.000 1.155 227 A CA -0.520 51.512 52.037 -0.008 0.000 0.803 227 A CB 1.663 20.673 19.000 0.016 0.000 1.208 227 A HN 0.716 nan 8.150 nan 0.000 0.477 228 V N 2.359 122.169 119.914 -0.174 0.000 2.278 228 V HA -0.047 4.073 4.120 -0.001 0.000 0.238 228 V C 1.981 178.006 176.094 -0.115 0.000 1.039 228 V CA 2.097 64.238 62.300 -0.265 0.000 1.017 228 V CB -0.558 30.838 31.823 -0.711 0.000 0.657 228 V HN 0.967 nan 8.190 nan 0.000 0.462 229 K N -0.863 119.504 120.400 -0.055 0.000 2.443 229 K HA 0.268 4.587 4.320 -0.001 0.000 0.200 229 K C 0.244 176.856 176.600 0.019 0.000 1.278 229 K CA 0.122 56.411 56.287 0.002 0.000 0.925 229 K CB 0.646 33.169 32.500 0.038 0.000 1.225 229 K HN 0.244 nan 8.250 nan 0.000 0.514 230 K N 1.008 121.427 120.400 0.031 0.000 2.324 230 K HA 0.469 4.788 4.320 -0.001 0.000 0.253 230 K C -1.174 175.444 176.600 0.031 0.000 0.932 230 K CA -0.567 55.740 56.287 0.034 0.000 0.799 230 K CB 2.221 34.746 32.500 0.041 0.000 1.154 230 K HN 0.043 nan 8.250 nan 0.000 0.425 231 A N 1.093 123.932 122.820 0.033 0.000 2.388 231 A HA 0.165 4.484 4.320 -0.001 0.000 0.257 231 A C 0.768 178.371 177.584 0.033 0.000 1.095 231 A CA -0.194 51.867 52.037 0.040 0.000 0.791 231 A CB 0.186 19.213 19.000 0.046 0.000 1.029 231 A HN 0.821 nan 8.150 nan 0.000 0.489 232 S N 0.554 116.272 115.700 0.029 0.000 2.556 232 S HA 0.553 5.022 4.470 -0.001 0.000 0.216 232 S C 0.389 175.009 174.600 0.034 0.000 0.970 232 S CA 0.372 58.574 58.200 0.003 0.000 0.912 232 S CB -0.218 62.964 63.200 -0.030 0.000 0.790 232 S HN 1.969 nan 8.310 nan 0.000 0.504 233 A N 1.228 124.082 122.820 0.057 0.000 2.605 233 A HA 0.716 5.036 4.320 -0.001 0.000 0.294 233 A C -3.378 174.264 177.584 0.096 0.000 1.062 233 A CA -1.506 50.600 52.037 0.115 0.000 0.682 233 A CB 0.352 19.387 19.000 0.058 0.000 1.278 233 A HN 0.140 nan 8.150 nan 0.000 0.410 234 P HA 0.432 nan 4.420 nan 0.000 0.271 234 P C 1.057 178.383 177.300 0.044 0.000 1.216 234 P CA 1.733 64.883 63.100 0.084 0.000 0.776 234 P CB 0.933 32.695 31.700 0.105 0.000 0.881 235 G N 1.036 109.859 108.800 0.038 0.000 2.234 235 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.235 235 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.235 235 G C 0.078 175.000 174.900 0.037 0.000 0.997 235 G CA -0.392 44.724 45.100 0.027 0.000 0.623 235 G HN 0.586 nan 8.290 nan 0.000 0.514 236 Q N 1.016 120.845 119.800 0.048 0.000 2.311 236 Q HA 0.527 4.866 4.340 -0.001 0.000 0.272 236 Q C 1.105 177.134 176.000 0.048 0.000 1.012 236 Q CA 0.551 56.392 55.803 0.063 0.000 0.891 236 Q CB 0.970 29.757 28.738 0.081 0.000 1.201 236 Q HN 0.792 nan 8.270 nan 0.000 0.391 237 I N -1.508 119.089 120.570 0.045 0.000 3.062 237 I HA 0.507 4.676 4.170 -0.001 0.000 0.316 237 I C 0.276 176.409 176.117 0.026 0.000 1.041 237 I CA -1.150 60.169 61.300 0.032 0.000 1.069 237 I CB 1.476 39.493 38.000 0.028 0.000 1.300 237 I HN 0.542 nan 8.210 nan 0.000 0.518 238 S N 1.478 117.187 115.700 0.015 0.000 2.573 238 S HA 0.029 4.499 4.470 -0.001 0.000 0.277 238 S C 0.931 175.533 174.600 0.003 0.000 1.346 238 S CA -0.115 58.087 58.200 0.003 0.000 1.034 238 S CB 1.568 64.768 63.200 -0.001 0.000 0.879 238 S HN 0.730 nan 8.310 nan 0.000 0.528 239 V N 2.731 122.638 119.914 -0.011 0.000 2.407 239 V HA -0.092 4.027 4.120 -0.001 0.000 0.248 239 V C 2.576 178.673 176.094 0.005 0.000 1.055 239 V CA 2.518 64.817 62.300 -0.002 0.000 1.049 239 V CB -1.413 30.403 31.823 -0.012 0.000 0.662 239 V HN 1.066 nan 8.190 nan 0.000 0.455 240 A N -0.440 122.380 122.820 0.000 0.000 1.898 240 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 240 A C 1.959 179.547 177.584 0.007 0.000 1.181 240 A CA 1.944 53.982 52.037 0.003 0.000 0.620 240 A CB -0.731 18.270 19.000 0.001 0.000 0.819 240 A HN 0.612 nan 8.150 nan 0.000 0.442 241 D N -0.489 119.916 120.400 0.009 0.000 2.117 241 D HA -0.104 4.536 4.640 -0.001 0.000 0.198 241 D C 1.842 178.152 176.300 0.016 0.000 0.982 241 D CA 1.096 55.104 54.000 0.013 0.000 0.828 241 D CB -0.404 40.404 40.800 0.014 0.000 0.967 241 D HN 0.327 nan 8.370 nan 0.000 0.464 242 L N 1.018 122.251 121.223 0.018 0.000 2.017 242 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 242 L C 2.243 179.123 176.870 0.016 0.000 1.073 242 L CA 1.650 56.503 54.840 0.021 0.000 0.745 242 L CB -0.446 41.628 42.059 0.025 0.000 0.894 242 L HN -0.172 nan 8.230 nan 0.000 0.432 243 R N -0.757 119.749 120.500 0.011 0.000 2.081 243 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 243 R C 2.126 178.431 176.300 0.009 0.000 1.131 243 R CA 2.278 58.381 56.100 0.004 0.000 0.960 243 R CB -1.178 29.122 30.300 -0.000 0.000 0.856 243 R HN 0.424 nan 8.270 nan 0.000 0.436 244 T N -0.002 114.559 114.554 0.012 0.000 2.684 244 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 244 T C 1.766 176.479 174.700 0.021 0.000 1.036 244 T CA 1.801 63.910 62.100 0.015 0.000 1.148 244 T CB -0.316 68.560 68.868 0.013 0.000 0.863 244 T HN 0.054 nan 8.240 nan 0.000 0.436 245 V N 1.408 121.336 119.914 0.023 0.000 2.307 245 V HA -0.087 4.032 4.120 -0.001 0.000 0.245 245 V C 2.506 178.621 176.094 0.035 0.000 1.045 245 V CA 1.395 63.712 62.300 0.029 0.000 1.024 245 V CB -0.714 31.128 31.823 0.031 0.000 0.651 245 V HN 0.431 nan 8.190 nan 0.000 0.449 246 L N -0.299 120.943 121.223 0.031 0.000 2.083 246 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 246 L C 2.640 179.543 176.870 0.055 0.000 1.083 246 L CA 1.924 56.784 54.840 0.032 0.000 0.752 246 L CB -1.043 41.019 42.059 0.006 0.000 0.899 246 L HN 0.348 nan 8.230 nan 0.000 0.433 247 T N 0.200 114.781 114.554 0.045 0.000 2.708 247 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 247 T C 1.933 176.680 174.700 0.080 0.000 1.037 247 T CA 1.338 63.480 62.100 0.070 0.000 1.146 247 T CB -0.182 68.711 68.868 0.041 0.000 0.865 247 T HN 0.178 nan 8.240 nan 0.000 0.435 248 I N 0.766 121.366 120.570 0.050 0.000 2.163 248 I HA -0.166 4.003 4.170 -0.001 0.000 0.243 248 I C 2.243 178.383 176.117 0.040 0.000 1.085 248 I CA 1.339 62.661 61.300 0.037 0.000 1.347 248 I CB -0.376 37.640 38.000 0.027 0.000 1.044 248 I HN 0.207 nan 8.210 nan 0.000 0.408 249 L N -0.439 120.815 121.223 0.052 0.000 2.141 249 L HA -0.239 4.101 4.340 -0.001 0.000 0.209 249 L C 2.633 179.543 176.870 0.066 0.000 1.094 249 L CA 1.255 56.123 54.840 0.048 0.000 0.763 249 L CB -0.833 41.257 42.059 0.051 0.000 0.908 249 L HN 0.332 nan 8.230 nan 0.000 0.437 250 H N 0.131 119.195 119.070 -0.010 0.000 2.495 250 H HA -0.087 4.468 4.556 -0.001 0.000 0.287 250 H C 1.909 177.229 175.328 -0.015 0.000 1.033 250 H CA 1.380 57.420 56.048 -0.014 0.000 1.307 250 H CB 0.289 30.044 29.762 -0.011 0.000 1.401 250 H HN 0.348 nan 8.280 nan 0.000 0.555 251 Q N -0.612 119.158 119.800 -0.051 0.000 2.246 251 Q HA 0.347 4.686 4.340 -0.001 0.000 0.222 251 Q C 0.677 176.637 176.000 -0.067 0.000 0.851 251 Q CA 0.091 55.834 55.803 -0.100 0.000 0.945 251 Q CB 1.094 29.815 28.738 -0.030 0.000 1.122 251 Q HN 0.391 nan 8.270 nan 0.000 0.508 252 A N 0.000 122.795 122.820 -0.042 0.000 2.254 252 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 252 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 252 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486