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 1jys_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIGAME EEVTLLRDKI ENRQTISLGG CEIYTGQLNG TEVALLKSGI DATA SEQUENCE GKVAAALGAT LLLEHCKPDV IINTGSAGGL APTLKVGDIV VSDEARYHDA DATA SEQUENCE DVTAFGYEYG QLPGCPAGFK ADDKLIAAAE ACIAELNLNA VRGLIVSGDA DATA SEQUENCE FINGSVGLAK IRHNFPQAIA VEMEATAIAH VCHNFNVPFV VVRAISDVAD DATA SEQUENCE QXXXXSFDEF LAVAAKQSSL MVESLVQKLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 5.051 125.457 120.400 0.010 0.000 2.426 2 K HA 0.700 5.018 4.320 -0.003 0.000 0.254 2 K C -1.945 174.663 176.600 0.013 0.000 0.936 2 K CA -0.575 55.718 56.287 0.010 0.000 0.801 2 K CB 1.481 33.985 32.500 0.007 0.000 1.139 2 K HN 0.768 nan 8.250 nan 0.000 0.424 3 I N 3.016 123.595 120.570 0.015 0.000 2.354 3 I HA 0.318 4.486 4.170 -0.003 0.000 0.292 3 I C 0.546 176.674 176.117 0.018 0.000 0.989 3 I CA -0.942 60.369 61.300 0.018 0.000 1.188 3 I CB 1.889 39.901 38.000 0.020 0.000 1.342 3 I HN 0.696 nan 8.210 nan 0.000 0.457 4 G N 7.164 115.973 108.800 0.015 0.000 2.338 4 G HA2 0.701 4.659 3.960 -0.003 0.000 0.298 4 G HA3 0.701 4.659 3.960 -0.003 0.000 0.298 4 G C -0.629 174.282 174.900 0.018 0.000 1.140 4 G CA -0.382 44.722 45.100 0.007 0.000 0.860 4 G HN 0.527 nan 8.290 nan 0.000 0.470 5 I N 2.421 123.003 120.570 0.020 0.000 2.418 5 I HA 0.373 4.541 4.170 -0.003 0.000 0.287 5 I C -0.556 175.575 176.117 0.024 0.000 1.008 5 I CA -0.532 60.786 61.300 0.029 0.000 1.104 5 I CB 2.088 40.111 38.000 0.038 0.000 1.264 5 I HN 0.209 nan 8.210 nan 0.000 0.438 6 I N 5.378 125.960 120.570 0.021 0.000 2.411 6 I HA 0.527 4.695 4.170 -0.003 0.000 0.284 6 I C 0.237 176.372 176.117 0.029 0.000 1.012 6 I CA -0.352 60.956 61.300 0.013 0.000 1.119 6 I CB 1.898 39.891 38.000 -0.011 0.000 1.261 6 I HN 0.645 nan 8.210 nan 0.000 0.448 7 G N 3.119 111.942 108.800 0.038 0.000 2.495 7 G HA2 0.595 4.553 3.960 -0.003 0.000 0.318 7 G HA3 0.595 4.553 3.960 -0.003 0.000 0.318 7 G C 0.328 175.259 174.900 0.052 0.000 1.257 7 G CA -0.283 44.845 45.100 0.046 0.000 0.962 7 G HN 0.690 nan 8.290 nan 0.000 0.483 8 A N 2.051 124.909 122.820 0.064 0.000 1.943 8 A HA 0.287 4.605 4.320 -0.003 0.000 0.213 8 A C 1.418 179.053 177.584 0.084 0.000 1.181 8 A CA 0.455 52.540 52.037 0.079 0.000 0.653 8 A CB -0.226 18.835 19.000 0.103 0.000 0.833 8 A HN 0.591 nan 8.150 nan 0.000 0.451 9 M N 0.933 120.576 119.600 0.071 0.000 2.194 9 M HA 0.090 4.568 4.480 -0.003 0.000 0.347 9 M C 1.098 177.413 176.300 0.026 0.000 1.439 9 M CA -0.228 55.099 55.300 0.045 0.000 1.131 9 M CB 1.055 33.659 32.600 0.007 0.000 1.733 9 M HN 0.475 nan 8.290 nan 0.000 0.467 10 E N 2.900 123.117 120.200 0.030 0.000 2.086 10 E HA -0.283 4.065 4.350 -0.003 0.000 0.200 10 E C 1.514 178.114 176.600 0.000 0.000 1.012 10 E CA 2.241 58.656 56.400 0.024 0.000 0.812 10 E CB 0.042 29.757 29.700 0.025 0.000 0.743 10 E HN 0.740 nan 8.360 nan 0.000 0.453 11 E N -0.215 119.970 120.200 -0.024 0.000 2.110 11 E HA -0.253 4.095 4.350 -0.003 0.000 0.193 11 E C 2.046 178.623 176.600 -0.039 0.000 0.988 11 E CA 1.280 57.655 56.400 -0.041 0.000 0.804 11 E CB -0.170 29.490 29.700 -0.067 0.000 0.745 11 E HN 0.519 nan 8.360 nan 0.000 0.458 12 E N -0.122 120.059 120.200 -0.032 0.000 2.072 12 E HA -0.154 4.194 4.350 -0.003 0.000 0.191 12 E C 2.033 178.627 176.600 -0.010 0.000 0.985 12 E CA 1.185 57.570 56.400 -0.024 0.000 0.801 12 E CB 0.161 29.853 29.700 -0.014 0.000 0.750 12 E HN 0.140 nan 8.360 nan 0.000 0.452 13 V N 1.016 120.935 119.914 0.008 0.000 2.343 13 V HA -0.234 3.884 4.120 -0.003 0.000 0.247 13 V C 2.379 178.458 176.094 -0.025 0.000 1.051 13 V CA 2.134 64.451 62.300 0.028 0.000 1.036 13 V CB -0.720 31.151 31.823 0.081 0.000 0.654 13 V HN 0.385 nan 8.190 nan 0.000 0.451 14 T N 0.485 115.015 114.554 -0.041 0.000 2.708 14 T HA -0.119 4.229 4.350 -0.003 0.000 0.266 14 T C 1.904 176.553 174.700 -0.085 0.000 1.037 14 T CA 1.528 63.579 62.100 -0.082 0.000 1.146 14 T CB -0.300 68.533 68.868 -0.060 0.000 0.865 14 T HN 0.292 nan 8.240 nan 0.000 0.435 15 L N 0.352 121.539 121.223 -0.059 0.000 2.042 15 L HA -0.065 4.273 4.340 -0.003 0.000 0.210 15 L C 2.484 179.323 176.870 -0.052 0.000 1.076 15 L CA 1.215 56.023 54.840 -0.053 0.000 0.749 15 L CB -0.579 41.453 42.059 -0.045 0.000 0.893 15 L HN 0.258 nan 8.230 nan 0.000 0.432 16 L N -0.805 120.392 121.223 -0.043 0.000 2.109 16 L HA -0.152 4.186 4.340 -0.003 0.000 0.207 16 L C 2.804 179.640 176.870 -0.057 0.000 1.086 16 L CA 0.883 55.704 54.840 -0.032 0.000 0.760 16 L CB -0.471 41.586 42.059 -0.003 0.000 0.910 16 L HN 0.237 nan 8.230 nan 0.000 0.437 17 R N 0.439 120.872 120.500 -0.112 0.000 2.105 17 R HA -0.191 4.147 4.340 -0.003 0.000 0.239 17 R C 1.601 177.795 176.300 -0.176 0.000 1.135 17 R CA 1.878 57.842 56.100 -0.227 0.000 0.967 17 R CB -0.117 29.878 30.300 -0.509 0.000 0.861 17 R HN 0.300 nan 8.270 nan 0.000 0.442 18 D N 0.193 120.513 120.400 -0.134 0.000 2.264 18 D HA -0.096 4.542 4.640 -0.003 0.000 0.208 18 D C 1.189 177.450 176.300 -0.065 0.000 0.966 18 D CA 1.102 55.044 54.000 -0.097 0.000 0.864 18 D CB 0.115 40.868 40.800 -0.079 0.000 0.933 18 D HN 0.337 nan 8.370 nan 0.000 0.499 19 K N -0.119 120.248 120.400 -0.054 0.000 2.379 19 K HA 0.171 4.489 4.320 -0.003 0.000 0.194 19 K C 0.695 177.280 176.600 -0.024 0.000 1.031 19 K CA -0.096 56.170 56.287 -0.034 0.000 1.037 19 K CB 0.887 33.371 32.500 -0.026 0.000 0.824 19 K HN 0.123 nan 8.250 nan 0.000 0.516 20 I N 2.841 123.395 120.570 -0.027 0.000 2.618 20 I HA -0.076 4.093 4.170 -0.003 0.000 0.284 20 I C 0.177 176.290 176.117 -0.007 0.000 1.146 20 I CA 0.387 61.682 61.300 -0.008 0.000 1.425 20 I CB 0.406 38.409 38.000 0.005 0.000 1.383 20 I HN 0.081 nan 8.210 nan 0.000 0.562 21 E N 6.104 126.305 120.200 0.001 0.000 2.266 21 E HA 0.206 4.554 4.350 -0.003 0.000 0.277 21 E C -0.170 176.436 176.600 0.009 0.000 1.018 21 E CA -0.584 55.817 56.400 0.002 0.000 0.840 21 E CB 0.561 30.262 29.700 0.002 0.000 1.082 21 E HN 0.472 nan 8.360 nan 0.000 0.395 22 N N 2.281 120.986 118.700 0.008 0.000 2.727 22 N HA -0.208 4.530 4.740 -0.003 0.000 0.249 22 N C -0.712 174.812 175.510 0.023 0.000 1.048 22 N CA 0.657 53.715 53.050 0.013 0.000 0.714 22 N CB -0.763 37.732 38.487 0.014 0.000 0.959 22 N HN 0.492 nan 8.380 nan 0.000 0.544 23 R N 1.270 121.783 120.500 0.022 0.000 2.449 23 R HA 0.044 4.382 4.340 -0.003 0.000 0.296 23 R C 0.053 176.386 176.300 0.056 0.000 1.047 23 R CA 0.526 56.651 56.100 0.040 0.000 1.018 23 R CB 0.500 30.813 30.300 0.021 0.000 0.962 23 R HN 0.159 nan 8.270 nan 0.000 0.428 24 Q N 1.992 121.840 119.800 0.079 0.000 2.345 24 Q HA 0.343 4.681 4.340 -0.003 0.000 0.268 24 Q C -0.827 175.243 176.000 0.116 0.000 1.054 24 Q CA -0.580 55.270 55.803 0.077 0.000 0.835 24 Q CB 2.605 31.379 28.738 0.061 0.000 1.339 24 Q HN 0.512 nan 8.270 nan 0.000 0.447 25 T N 2.403 117.017 114.554 0.099 0.000 2.792 25 T HA 0.616 4.964 4.350 -0.003 0.000 0.280 25 T C 0.099 174.795 174.700 -0.007 0.000 0.990 25 T CA -0.389 61.767 62.100 0.094 0.000 0.960 25 T CB 0.536 69.503 68.868 0.164 0.000 0.939 25 T HN 0.323 nan 8.240 nan 0.000 0.439 26 I N 2.356 122.870 120.570 -0.094 0.000 2.378 26 I HA 0.371 4.539 4.170 -0.003 0.000 0.291 26 I C 0.148 176.156 176.117 -0.181 0.000 0.992 26 I CA -0.639 60.576 61.300 -0.141 0.000 1.154 26 I CB 1.750 39.620 38.000 -0.216 0.000 1.315 26 I HN 0.479 nan 8.210 nan 0.000 0.448 27 S N 7.629 123.245 115.700 -0.140 0.000 2.448 27 S HA 0.673 5.141 4.470 -0.003 0.000 0.320 27 S C -0.428 174.092 174.600 -0.132 0.000 1.071 27 S CA -0.549 57.576 58.200 -0.124 0.000 1.113 27 S CB 0.497 63.653 63.200 -0.073 0.000 0.972 27 S HN 0.343 nan 8.310 nan 0.000 0.465 28 L N 1.207 122.342 121.223 -0.146 0.000 2.422 28 L HA 0.617 4.955 4.340 -0.003 0.000 0.264 28 L C 0.988 177.801 176.870 -0.095 0.000 0.984 28 L CA -1.073 53.689 54.840 -0.129 0.000 0.819 28 L CB 1.645 43.597 42.059 -0.179 0.000 1.330 28 L HN 0.791 nan 8.230 nan 0.000 0.410 29 G N 1.335 110.094 108.800 -0.068 0.000 2.449 29 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.304 29 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.304 29 G C 1.014 175.884 174.900 -0.051 0.000 0.962 29 G CA 1.092 46.161 45.100 -0.052 0.000 0.943 29 G HN 1.528 nan 8.290 nan 0.000 0.514 30 G N -3.118 105.651 108.800 -0.052 0.000 2.179 30 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.260 30 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.260 30 G C 0.561 175.428 174.900 -0.055 0.000 0.977 30 G CA 0.669 45.743 45.100 -0.045 0.000 0.641 30 G HN 1.468 nan 8.290 nan 0.000 0.533 31 C N 0.013 119.266 119.300 -0.079 0.000 2.486 31 C HA 0.812 5.270 4.460 -0.003 0.000 0.348 31 C C 0.293 175.195 174.990 -0.146 0.000 1.203 31 C CA -0.791 58.166 59.018 -0.102 0.000 1.911 31 C CB 1.760 29.434 27.740 -0.110 0.000 2.340 31 C HN 0.489 nan 8.230 nan 0.000 0.511 32 E N 0.908 120.987 120.200 -0.201 0.000 2.199 32 E HA 0.583 4.932 4.350 -0.003 0.000 0.265 32 E C -1.329 174.928 176.600 -0.571 0.000 0.882 32 E CA -0.156 56.045 56.400 -0.331 0.000 0.759 32 E CB 1.454 30.989 29.700 -0.275 0.000 1.148 32 E HN 0.508 nan 8.360 nan 0.000 0.412 33 I N 3.639 123.883 120.570 -0.543 0.000 2.406 33 I HA 0.297 4.465 4.170 -0.003 0.000 0.290 33 I C -1.107 174.711 176.117 -0.499 0.000 0.999 33 I CA -0.929 60.068 61.300 -0.506 0.000 1.124 33 I CB 0.850 38.697 38.000 -0.254 0.000 1.289 33 I HN 0.425 nan 8.210 nan 0.000 0.441 34 Y N 3.787 124.079 120.300 -0.014 0.000 2.328 34 Y HA 0.516 5.064 4.550 -0.003 0.000 0.337 34 Y C 0.769 176.670 175.900 0.002 0.000 1.008 34 Y CA -0.978 57.118 58.100 -0.007 0.000 1.129 34 Y CB 1.472 39.927 38.460 -0.007 0.000 1.185 34 Y HN 0.506 nan 8.280 nan 0.000 0.476 35 T N -0.400 114.236 114.554 0.136 0.000 2.930 35 T HA 0.972 5.320 4.350 -0.003 0.000 0.290 35 T C 0.180 174.926 174.700 0.076 0.000 1.052 35 T CA -0.238 61.914 62.100 0.087 0.000 1.017 35 T CB 2.138 71.045 68.868 0.065 0.000 1.137 35 T HN 1.149 nan 8.240 nan 0.000 0.511 36 G N 0.697 109.529 108.800 0.053 0.000 2.334 36 G HA2 0.403 4.361 3.960 -0.003 0.000 0.249 36 G HA3 0.403 4.361 3.960 -0.003 0.000 0.249 36 G C -2.168 172.749 174.900 0.029 0.000 1.327 36 G CA -0.900 44.224 45.100 0.039 0.000 0.979 36 G HN 0.859 nan 8.290 nan 0.000 0.471 37 Q N -0.682 119.130 119.800 0.021 0.000 2.333 37 Q HA 0.722 5.060 4.340 -0.003 0.000 0.267 37 Q C -0.873 175.134 176.000 0.012 0.000 1.012 37 Q CA -0.539 55.273 55.803 0.015 0.000 0.824 37 Q CB 2.562 31.307 28.738 0.011 0.000 1.290 37 Q HN 0.631 nan 8.270 nan 0.000 0.449 38 L N 3.438 124.668 121.223 0.012 0.000 2.276 38 L HA 0.450 4.788 4.340 -0.003 0.000 0.286 38 L C -0.657 176.216 176.870 0.005 0.000 1.024 38 L CA 0.188 55.033 54.840 0.007 0.000 0.826 38 L CB 0.344 42.409 42.059 0.010 0.000 1.211 38 L HN 0.646 nan 8.230 nan 0.000 0.422 39 N N 4.555 123.256 118.700 0.002 0.000 2.714 39 N HA -0.236 4.502 4.740 -0.003 0.000 0.252 39 N C 0.998 176.510 175.510 0.002 0.000 1.014 39 N CA 1.159 54.209 53.050 0.001 0.000 0.735 39 N CB -1.118 37.369 38.487 -0.000 0.000 0.924 39 N HN 1.176 nan 8.380 nan 0.000 0.540 40 G N -2.339 106.463 108.800 0.004 0.000 2.176 40 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.253 40 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.253 40 G C 0.168 175.071 174.900 0.006 0.000 0.979 40 G CA 0.696 45.799 45.100 0.004 0.000 0.641 40 G HN 0.508 nan 8.290 nan 0.000 0.530 41 T N 2.218 116.777 114.554 0.007 0.000 2.794 41 T HA 0.504 4.852 4.350 -0.003 0.000 0.280 41 T C -0.110 174.598 174.700 0.012 0.000 0.987 41 T CA -0.579 61.526 62.100 0.009 0.000 0.993 41 T CB 1.681 70.554 68.868 0.009 0.000 0.939 41 T HN 0.221 nan 8.240 nan 0.000 0.449 42 E N 2.760 122.967 120.200 0.012 0.000 2.417 42 E HA 0.259 4.607 4.350 -0.003 0.000 0.261 42 E C 0.213 176.824 176.600 0.018 0.000 1.000 42 E CA 0.008 56.417 56.400 0.015 0.000 0.919 42 E CB 0.704 30.411 29.700 0.012 0.000 0.955 42 E HN 0.506 nan 8.360 nan 0.000 0.455 43 V N -1.162 118.767 119.914 0.024 0.000 3.102 43 V HA 0.923 5.041 4.120 -0.003 0.000 0.312 43 V C -0.753 175.363 176.094 0.036 0.000 1.135 43 V CA -1.197 61.120 62.300 0.029 0.000 1.022 43 V CB 2.144 33.986 31.823 0.032 0.000 1.056 43 V HN 0.590 nan 8.190 nan 0.000 0.436 44 A N 2.837 125.677 122.820 0.033 0.000 2.411 44 A HA 0.809 5.127 4.320 -0.003 0.000 0.285 44 A C -1.274 176.330 177.584 0.033 0.000 1.129 44 A CA -0.414 51.642 52.037 0.031 0.000 0.736 44 A CB 1.201 20.207 19.000 0.011 0.000 1.186 44 A HN 1.489 nan 8.150 nan 0.000 0.445 45 L N 3.143 124.406 121.223 0.067 0.000 2.317 45 L HA 0.928 5.267 4.340 -0.003 0.000 0.281 45 L C -1.069 175.819 176.870 0.029 0.000 1.024 45 L CA -0.680 54.219 54.840 0.099 0.000 0.810 45 L CB 1.550 43.738 42.059 0.214 0.000 1.240 45 L HN 0.741 nan 8.230 nan 0.000 0.427 46 L N 3.907 125.138 121.223 0.014 0.000 2.472 46 L HA 0.524 4.862 4.340 -0.003 0.000 0.260 46 L C -1.283 175.593 176.870 0.010 0.000 0.963 46 L CA -0.519 54.289 54.840 -0.053 0.000 0.829 46 L CB 1.765 43.768 42.059 -0.095 0.000 1.348 46 L HN 0.694 nan 8.230 nan 0.000 0.408 47 K N 2.736 123.147 120.400 0.019 0.000 2.227 47 K HA 0.558 4.876 4.320 -0.003 0.000 0.280 47 K C -0.387 176.220 176.600 0.012 0.000 1.041 47 K CA -0.283 56.028 56.287 0.041 0.000 0.905 47 K CB 0.887 33.427 32.500 0.067 0.000 1.068 47 K HN 0.821 nan 8.250 nan 0.000 0.470 48 S N 2.525 118.236 115.700 0.018 0.000 2.576 48 S HA 0.291 4.759 4.470 -0.003 0.000 0.276 48 S C 0.649 175.259 174.600 0.016 0.000 1.339 48 S CA -0.780 57.425 58.200 0.008 0.000 1.039 48 S CB 1.311 64.519 63.200 0.013 0.000 0.902 48 S HN 0.706 nan 8.310 nan 0.000 0.516 49 G N 1.093 109.895 108.800 0.004 0.000 2.588 49 G HA2 0.493 4.451 3.960 -0.003 0.000 0.281 49 G HA3 0.493 4.451 3.960 -0.003 0.000 0.281 49 G C -0.317 174.596 174.900 0.021 0.000 1.236 49 G CA -0.927 44.178 45.100 0.009 0.000 0.969 49 G HN 0.696 nan 8.290 nan 0.000 0.504 50 I N 1.296 121.880 120.570 0.023 0.000 2.325 50 I HA 0.531 4.699 4.170 -0.003 0.000 0.291 50 I C 0.934 177.066 176.117 0.024 0.000 1.019 50 I CA 0.426 61.745 61.300 0.032 0.000 1.302 50 I CB -0.326 37.694 38.000 0.033 0.000 1.401 50 I HN 1.022 nan 8.210 nan 0.000 0.485 51 G N 6.386 115.204 108.800 0.030 0.000 2.619 51 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.686 51 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.686 51 G C 0.432 175.339 174.900 0.012 0.000 1.256 51 G CA -0.550 44.563 45.100 0.021 0.000 0.826 51 G HN 0.589 nan 8.290 nan 0.000 0.619 52 K N -0.193 120.212 120.400 0.007 0.000 2.026 52 K HA -0.042 4.276 4.320 -0.003 0.000 0.208 52 K C 2.606 179.197 176.600 -0.016 0.000 1.048 52 K CA 1.792 58.086 56.287 0.011 0.000 0.929 52 K CB -0.263 32.239 32.500 0.002 0.000 0.713 52 K HN 0.332 nan 8.250 nan 0.000 0.439 53 V N 1.594 121.490 119.914 -0.030 0.000 2.358 53 V HA -0.224 3.894 4.120 -0.003 0.000 0.246 53 V C 2.446 178.521 176.094 -0.032 0.000 1.047 53 V CA 2.006 64.283 62.300 -0.038 0.000 1.035 53 V CB -0.668 31.132 31.823 -0.039 0.000 0.658 53 V HN 0.363 nan 8.190 nan 0.000 0.452 54 A N -0.059 122.748 122.820 -0.023 0.000 1.898 54 A HA -0.078 4.240 4.320 -0.003 0.000 0.216 54 A C 2.409 179.977 177.584 -0.027 0.000 1.181 54 A CA 1.996 54.020 52.037 -0.022 0.000 0.620 54 A CB -0.728 18.265 19.000 -0.011 0.000 0.819 54 A HN 0.553 nan 8.150 nan 0.000 0.442 55 A N -0.106 122.701 122.820 -0.022 0.000 1.898 55 A HA 0.183 4.501 4.320 -0.003 0.000 0.216 55 A C 2.498 180.052 177.584 -0.050 0.000 1.181 55 A CA 2.009 54.028 52.037 -0.029 0.000 0.620 55 A CB -1.006 17.983 19.000 -0.018 0.000 0.819 55 A HN 1.049 nan 8.150 nan 0.000 0.442 56 A N -0.420 122.369 122.820 -0.053 0.000 1.933 56 A HA -0.041 4.277 4.320 -0.003 0.000 0.218 56 A C 2.201 179.748 177.584 -0.062 0.000 1.175 56 A CA 1.455 53.449 52.037 -0.072 0.000 0.628 56 A CB -0.585 18.365 19.000 -0.083 0.000 0.814 56 A HN 0.590 nan 8.150 nan 0.000 0.444 57 L N -0.612 120.580 121.223 -0.051 0.000 1.994 57 L HA -0.102 4.237 4.340 -0.003 0.000 0.208 57 L C 2.558 179.393 176.870 -0.058 0.000 1.071 57 L CA 1.721 56.533 54.840 -0.045 0.000 0.745 57 L CB -0.697 41.339 42.059 -0.040 0.000 0.892 57 L HN 0.406 nan 8.230 nan 0.000 0.431 58 G N -1.005 107.757 108.800 -0.064 0.000 2.421 58 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.216 58 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.216 58 G C 1.629 176.469 174.900 -0.099 0.000 1.171 58 G CA 0.767 45.819 45.100 -0.079 0.000 0.775 58 G HN 0.589 nan 8.290 nan 0.000 0.543 59 A N 0.233 122.991 122.820 -0.103 0.000 1.908 59 A HA -0.047 4.271 4.320 -0.003 0.000 0.218 59 A C 2.526 179.988 177.584 -0.203 0.000 1.181 59 A CA 2.521 54.473 52.037 -0.142 0.000 0.627 59 A CB -1.007 17.910 19.000 -0.137 0.000 0.818 59 A HN 0.306 nan 8.150 nan 0.000 0.445 60 T N 0.453 114.921 114.554 -0.142 0.000 2.746 60 T HA -0.088 4.261 4.350 -0.003 0.000 0.267 60 T C 1.796 176.412 174.700 -0.139 0.000 1.039 60 T CA 1.465 63.493 62.100 -0.121 0.000 1.142 60 T CB -0.372 68.523 68.868 0.045 0.000 0.866 60 T HN 0.382 nan 8.240 nan 0.000 0.444 61 L N 0.296 121.461 121.223 -0.096 0.000 2.046 61 L HA -0.010 4.329 4.340 -0.003 0.000 0.208 61 L C 2.477 179.295 176.870 -0.087 0.000 1.077 61 L CA 1.035 55.831 54.840 -0.073 0.000 0.747 61 L CB -0.518 41.488 42.059 -0.089 0.000 0.896 61 L HN 0.238 nan 8.230 nan 0.000 0.432 62 L N -0.377 120.767 121.223 -0.131 0.000 2.056 62 L HA -0.218 4.120 4.340 -0.003 0.000 0.207 62 L C 2.495 179.270 176.870 -0.159 0.000 1.078 62 L CA 1.267 56.038 54.840 -0.116 0.000 0.749 62 L CB -0.061 41.926 42.059 -0.121 0.000 0.901 62 L HN 0.177 nan 8.230 nan 0.000 0.433 63 L N -0.603 120.418 121.223 -0.337 0.000 2.046 63 L HA -0.186 4.153 4.340 -0.003 0.000 0.208 63 L C 2.695 179.342 176.870 -0.373 0.000 1.077 63 L CA 1.020 55.548 54.840 -0.519 0.000 0.747 63 L CB -0.554 40.793 42.059 -1.187 0.000 0.896 63 L HN 0.321 nan 8.230 nan 0.000 0.432 64 E N -0.554 119.487 120.200 -0.264 0.000 2.046 64 E HA -0.226 4.122 4.350 -0.003 0.000 0.190 64 E C 2.058 178.687 176.600 0.048 0.000 0.982 64 E CA 1.285 57.709 56.400 0.039 0.000 0.800 64 E CB -0.038 29.753 29.700 0.152 0.000 0.756 64 E HN 0.489 nan 8.360 nan 0.000 0.449 65 H N -1.129 117.911 119.070 -0.050 0.000 2.395 65 H HA -0.010 4.544 4.556 -0.003 0.000 0.299 65 H C 1.851 177.157 175.328 -0.037 0.000 1.070 65 H CA 2.008 58.035 56.048 -0.036 0.000 1.356 65 H CB 0.145 29.878 29.762 -0.048 0.000 1.401 65 H HN 0.124 nan 8.280 nan 0.000 0.524 66 C N -0.065 119.250 119.300 0.025 0.000 2.735 66 C HA 0.247 4.705 4.460 -0.003 0.000 0.271 66 C C 0.592 175.561 174.990 -0.036 0.000 1.281 66 C CA -0.292 58.718 59.018 -0.013 0.000 1.719 66 C CB -0.338 27.415 27.740 0.023 0.000 2.024 66 C HN 0.512 nan 8.230 nan 0.000 0.566 67 K N 0.380 120.756 120.400 -0.041 0.000 3.451 67 K HA -0.155 4.163 4.320 -0.003 0.000 0.273 67 K C -2.300 174.291 176.600 -0.014 0.000 0.944 67 K CA 0.280 56.554 56.287 -0.021 0.000 0.734 67 K CB -1.159 31.336 32.500 -0.009 0.000 1.437 67 K HN 0.475 nan 8.250 nan 0.000 0.454 68 P HA 0.074 nan 4.420 nan 0.000 0.274 68 P C -0.092 177.214 177.300 0.009 0.000 1.237 68 P CA -0.139 62.956 63.100 -0.008 0.000 0.793 68 P CB 0.836 32.527 31.700 -0.015 0.000 0.977 69 D N -0.348 120.061 120.400 0.016 0.000 2.249 69 D HA 0.033 4.671 4.640 -0.003 0.000 0.205 69 D C 0.822 177.143 176.300 0.036 0.000 0.962 69 D CA 1.161 55.176 54.000 0.026 0.000 0.860 69 D CB 0.475 41.288 40.800 0.021 0.000 0.955 69 D HN 0.301 nan 8.370 nan 0.000 0.505 70 V N -2.159 117.777 119.914 0.035 0.000 3.188 70 V HA 0.517 4.635 4.120 -0.003 0.000 0.305 70 V C -1.235 174.892 176.094 0.056 0.000 1.232 70 V CA -1.075 61.256 62.300 0.052 0.000 1.043 70 V CB 3.078 34.925 31.823 0.040 0.000 1.068 70 V HN -0.238 nan 8.190 nan 0.000 0.439 71 I N 2.579 123.205 120.570 0.094 0.000 2.498 71 I HA 0.560 4.728 4.170 -0.003 0.000 0.290 71 I C -0.689 175.498 176.117 0.118 0.000 1.032 71 I CA -0.631 60.725 61.300 0.093 0.000 1.073 71 I CB 1.821 39.883 38.000 0.103 0.000 1.251 71 I HN 0.647 nan 8.210 nan 0.000 0.426 72 I N 6.107 126.725 120.570 0.080 0.000 2.355 72 I HA 0.314 4.482 4.170 -0.003 0.000 0.288 72 I C 0.099 176.261 176.117 0.076 0.000 0.999 72 I CA -0.367 60.981 61.300 0.081 0.000 1.163 72 I CB 1.453 39.485 38.000 0.053 0.000 1.316 72 I HN 0.511 nan 8.210 nan 0.000 0.454 73 N N 5.614 124.373 118.700 0.098 0.000 2.479 73 N HA 0.395 5.133 4.740 -0.003 0.000 0.261 73 N C -0.757 174.798 175.510 0.075 0.000 0.979 73 N CA -0.264 52.830 53.050 0.074 0.000 0.930 73 N CB 1.348 39.877 38.487 0.070 0.000 1.172 73 N HN 0.680 nan 8.380 nan 0.000 0.499 74 T N 0.490 115.081 114.554 0.062 0.000 2.949 74 T HA 0.926 5.274 4.350 -0.003 0.000 0.287 74 T C 0.511 175.255 174.700 0.073 0.000 1.034 74 T CA -0.511 61.628 62.100 0.065 0.000 1.018 74 T CB 2.182 71.081 68.868 0.053 0.000 1.135 74 T HN 0.601 nan 8.240 nan 0.000 0.532 75 G N 0.299 109.152 108.800 0.089 0.000 2.367 75 G HA2 0.495 4.453 3.960 -0.003 0.000 0.272 75 G HA3 0.495 4.453 3.960 -0.003 0.000 0.272 75 G C -0.921 174.076 174.900 0.160 0.000 1.271 75 G CA -0.208 44.961 45.100 0.116 0.000 0.893 75 G HN 1.618 nan 8.290 nan 0.000 0.485 76 S N -1.116 114.709 115.700 0.208 0.000 2.632 76 S HA 1.021 5.489 4.470 -0.003 0.000 0.289 76 S C -0.235 174.477 174.600 0.188 0.000 1.115 76 S CA 0.409 58.768 58.200 0.266 0.000 0.889 76 S CB 1.898 65.370 63.200 0.453 0.000 1.116 76 S HN 2.556 nan 8.310 nan 0.000 0.486 77 A N 0.209 123.108 122.820 0.132 0.000 2.581 77 A HA 0.892 5.211 4.320 -0.003 0.000 0.290 77 A C -0.141 177.443 177.584 0.001 0.000 1.119 77 A CA -0.517 51.559 52.037 0.065 0.000 0.670 77 A CB 0.691 19.723 19.000 0.052 0.000 1.280 77 A HN 1.622 nan 8.150 nan 0.000 0.425 78 G N -0.378 108.398 108.800 -0.041 0.000 2.356 78 G HA2 0.557 4.515 3.960 -0.003 0.000 0.298 78 G HA3 0.557 4.515 3.960 -0.003 0.000 0.298 78 G C 0.287 175.148 174.900 -0.065 0.000 1.145 78 G CA 0.204 45.253 45.100 -0.084 0.000 0.850 78 G HN 1.309 nan 8.290 nan 0.000 0.487 79 G N 0.190 108.954 108.800 -0.059 0.000 2.390 79 G HA2 0.418 4.376 3.960 -0.003 0.000 0.270 79 G HA3 0.418 4.376 3.960 -0.003 0.000 0.270 79 G C 0.343 175.218 174.900 -0.042 0.000 1.211 79 G CA -0.391 44.686 45.100 -0.038 0.000 0.842 79 G HN 0.398 nan 8.290 nan 0.000 0.519 80 L N 1.937 123.142 121.223 -0.030 0.000 2.467 80 L HA 0.364 4.702 4.340 -0.003 0.000 0.213 80 L C 2.105 178.968 176.870 -0.013 0.000 1.053 80 L CA 0.386 55.209 54.840 -0.028 0.000 0.847 80 L CB -0.677 41.367 42.059 -0.024 0.000 1.075 80 L HN 0.601 nan 8.230 nan 0.000 0.479 81 A N 1.358 124.175 122.820 -0.004 0.000 2.477 81 A HA 0.335 4.653 4.320 -0.003 0.000 0.246 81 A C -1.292 176.292 177.584 -0.001 0.000 1.078 81 A CA -0.620 51.418 52.037 0.002 0.000 0.770 81 A CB -0.317 18.687 19.000 0.007 0.000 1.011 81 A HN 0.192 nan 8.150 nan 0.000 0.494 82 P HA -0.132 nan 4.420 nan 0.000 0.221 82 P C 1.113 178.415 177.300 0.002 0.000 1.150 82 P CA 1.849 64.949 63.100 -0.000 0.000 0.800 82 P CB -0.156 31.545 31.700 0.000 0.000 0.787 83 T N -3.291 111.266 114.554 0.005 0.000 3.100 83 T HA 0.145 4.493 4.350 -0.003 0.000 0.253 83 T C 1.018 175.724 174.700 0.010 0.000 1.118 83 T CA -0.112 61.992 62.100 0.008 0.000 1.058 83 T CB -0.560 68.314 68.868 0.009 0.000 0.953 83 T HN -0.025 nan 8.240 nan 0.000 0.515 84 L N 2.209 123.437 121.223 0.008 0.000 2.417 84 L HA 0.417 4.755 4.340 -0.003 0.000 0.268 84 L C 0.344 177.220 176.870 0.010 0.000 1.158 84 L CA -0.485 54.361 54.840 0.011 0.000 0.819 84 L CB 0.726 42.789 42.059 0.007 0.000 1.112 84 L HN 0.364 nan 8.230 nan 0.000 0.458 85 K N 1.186 121.596 120.400 0.017 0.000 2.435 85 K HA 0.562 4.880 4.320 -0.003 0.000 0.251 85 K C -1.067 175.549 176.600 0.027 0.000 0.954 85 K CA -1.006 55.293 56.287 0.019 0.000 0.820 85 K CB 1.779 34.294 32.500 0.026 0.000 1.292 85 K HN 0.154 nan 8.250 nan 0.000 0.436 86 V N 1.676 121.604 119.914 0.022 0.000 2.720 86 V HA 0.124 4.242 4.120 -0.003 0.000 0.307 86 V C 1.458 177.619 176.094 0.113 0.000 1.071 86 V CA 1.910 64.228 62.300 0.031 0.000 1.199 86 V CB 0.060 31.897 31.823 0.024 0.000 0.900 86 V HN 1.174 nan 8.190 nan 0.000 0.494 87 G N 3.404 112.328 108.800 0.207 0.000 2.279 87 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.223 87 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.223 87 G C 0.017 175.006 174.900 0.148 0.000 1.015 87 G CA 0.045 45.279 45.100 0.223 0.000 0.621 87 G HN 0.671 nan 8.290 nan 0.000 0.506 88 D N 0.990 121.453 120.400 0.105 0.000 2.378 88 D HA 0.431 5.070 4.640 -0.003 0.000 0.238 88 D C 0.693 177.047 176.300 0.090 0.000 1.180 88 D CA 0.311 54.357 54.000 0.076 0.000 0.895 88 D CB 0.613 41.445 40.800 0.053 0.000 1.192 88 D HN 0.178 nan 8.370 nan 0.000 0.438 89 I N 1.959 122.571 120.570 0.071 0.000 2.382 89 I HA 0.149 4.317 4.170 -0.003 0.000 0.285 89 I C -0.123 176.028 176.117 0.057 0.000 1.007 89 I CA -0.675 60.668 61.300 0.072 0.000 1.142 89 I CB 1.110 39.146 38.000 0.060 0.000 1.289 89 I HN -0.033 nan 8.210 nan 0.000 0.453 90 V N 7.297 127.248 119.914 0.061 0.000 2.498 90 V HA 0.318 4.436 4.120 -0.003 0.000 0.279 90 V C 0.283 176.408 176.094 0.052 0.000 1.048 90 V CA -0.495 61.835 62.300 0.050 0.000 0.967 90 V CB 1.965 33.817 31.823 0.048 0.000 0.988 90 V HN 0.414 nan 8.190 nan 0.000 0.473 91 V N 4.686 124.625 119.914 0.043 0.000 2.384 91 V HA 0.381 4.499 4.120 -0.003 0.000 0.287 91 V C 0.347 176.465 176.094 0.041 0.000 1.020 91 V CA -0.566 61.758 62.300 0.041 0.000 0.850 91 V CB 1.991 33.830 31.823 0.027 0.000 0.987 91 V HN 1.008 nan 8.190 nan 0.000 0.436 92 S N 2.131 117.865 115.700 0.056 0.000 2.564 92 S HA 0.200 4.669 4.470 -0.003 0.000 0.278 92 S C 0.468 175.088 174.600 0.033 0.000 1.333 92 S CA -0.150 58.089 58.200 0.064 0.000 1.048 92 S CB 1.078 64.351 63.200 0.121 0.000 0.900 92 S HN 0.860 nan 8.310 nan 0.000 0.505 93 D N 0.374 120.793 120.400 0.031 0.000 2.423 93 D HA 0.213 4.851 4.640 -0.003 0.000 0.208 93 D C 0.302 176.618 176.300 0.028 0.000 1.068 93 D CA 0.134 54.139 54.000 0.007 0.000 0.860 93 D CB 0.091 40.896 40.800 0.009 0.000 0.992 93 D HN 0.769 nan 8.370 nan 0.000 0.504 94 E N -0.837 119.404 120.200 0.069 0.000 2.388 94 E HA 0.597 4.945 4.350 -0.003 0.000 0.280 94 E C -2.002 174.673 176.600 0.125 0.000 1.019 94 E CA -0.923 55.541 56.400 0.106 0.000 0.806 94 E CB 2.028 31.764 29.700 0.060 0.000 1.246 94 E HN 0.057 nan 8.360 nan 0.000 0.443 95 A N 2.984 125.899 122.820 0.160 0.000 2.393 95 A HA 0.852 5.170 4.320 -0.003 0.000 0.306 95 A C -1.050 176.548 177.584 0.022 0.000 1.050 95 A CA -0.561 51.532 52.037 0.094 0.000 0.724 95 A CB 1.385 20.453 19.000 0.114 0.000 1.248 95 A HN 0.548 nan 8.150 nan 0.000 0.424 96 R N 0.417 120.863 120.500 -0.090 0.000 2.771 96 R HA 0.424 4.762 4.340 -0.003 0.000 0.274 96 R C -1.698 174.468 176.300 -0.223 0.000 0.987 96 R CA -0.622 55.386 56.100 -0.154 0.000 0.908 96 R CB 1.919 32.185 30.300 -0.056 0.000 1.213 96 R HN 0.739 nan 8.270 nan 0.000 0.468 97 Y N 1.632 121.908 120.300 -0.039 0.000 2.336 97 Y HA 0.039 4.587 4.550 -0.003 0.000 0.335 97 Y C 1.471 177.291 175.900 -0.133 0.000 1.046 97 Y CA -0.165 57.868 58.100 -0.112 0.000 1.198 97 Y CB 0.722 39.148 38.460 -0.057 0.000 1.182 97 Y HN 0.764 nan 8.280 nan 0.000 0.502 98 H N -1.096 117.977 119.070 0.004 0.000 2.548 98 H HA 0.033 4.587 4.556 -0.003 0.000 0.265 98 H C 0.230 175.777 175.328 0.366 0.000 0.969 98 H CA 0.565 56.653 56.048 0.066 0.000 1.155 98 H CB 0.059 29.756 29.762 -0.107 0.000 1.394 98 H HN 0.593 nan 8.280 nan 0.000 0.570 99 D N 0.128 120.569 120.400 0.068 0.000 2.501 99 D HA 0.294 4.932 4.640 -0.003 0.000 0.224 99 D C 0.189 176.470 176.300 -0.032 0.000 1.202 99 D CA -0.275 53.789 54.000 0.107 0.000 0.829 99 D CB -0.219 40.572 40.800 -0.016 0.000 1.023 99 D HN 0.430 nan 8.370 nan 0.000 0.499 100 A N 0.271 123.023 122.820 -0.113 0.000 2.305 100 A HA 0.565 4.883 4.320 -0.003 0.000 0.322 100 A C -0.988 176.365 177.584 -0.385 0.000 1.187 100 A CA -0.606 51.307 52.037 -0.206 0.000 0.825 100 A CB 1.118 20.026 19.000 -0.152 0.000 1.164 100 A HN 0.066 nan 8.150 nan 0.000 0.498 101 D N 2.126 122.372 120.400 -0.256 0.000 2.478 101 D HA 0.386 5.024 4.640 -0.003 0.000 0.240 101 D C -0.961 175.303 176.300 -0.060 0.000 1.364 101 D CA -0.159 53.702 54.000 -0.231 0.000 0.987 101 D CB 1.441 42.196 40.800 -0.075 0.000 1.328 101 D HN 0.138 nan 8.370 nan 0.000 0.584 102 V N 3.548 123.452 119.914 -0.016 0.000 2.925 102 V HA 0.051 4.169 4.120 -0.003 0.000 0.361 102 V C 1.964 178.219 176.094 0.268 0.000 1.361 102 V CA 0.401 62.767 62.300 0.109 0.000 1.184 102 V CB 0.347 32.131 31.823 -0.065 0.000 1.245 102 V HN 0.718 nan 8.190 nan 0.000 0.575 103 T N -1.496 113.164 114.554 0.176 0.000 2.929 103 T HA -0.143 4.206 4.350 -0.003 0.000 0.271 103 T C 1.931 176.690 174.700 0.099 0.000 1.085 103 T CA 1.467 63.669 62.100 0.169 0.000 1.125 103 T CB -0.090 68.875 68.868 0.161 0.000 0.874 103 T HN 0.521 nan 8.240 nan 0.000 0.494 104 A N 0.636 123.487 122.820 0.053 0.000 2.076 104 A HA 0.185 4.503 4.320 -0.003 0.000 0.220 104 A C 1.316 178.660 177.584 -0.400 0.000 1.160 104 A CA 0.679 52.614 52.037 -0.170 0.000 0.653 104 A CB -0.787 18.081 19.000 -0.220 0.000 0.801 104 A HN 0.587 nan 8.150 nan 0.000 0.455 105 F N -1.031 118.998 119.950 0.131 0.000 2.855 105 F HA 0.432 4.959 4.527 -0.001 0.000 0.317 105 F C 1.538 177.320 175.800 -0.031 0.000 1.169 105 F CA 0.235 58.295 58.000 0.101 0.000 1.299 105 F CB 0.412 39.535 39.000 0.204 0.000 0.962 105 F HN 0.284 nan 8.300 nan 0.000 0.506 106 G N -0.808 108.022 108.800 0.050 0.000 2.179 106 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.260 106 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.260 106 G C 0.032 174.854 174.900 -0.130 0.000 0.977 106 G CA -0.395 44.667 45.100 -0.063 0.000 0.641 106 G HN 0.301 nan 8.290 nan 0.000 0.533 107 Y N 1.703 122.046 120.300 0.072 0.000 2.346 107 Y HA 0.440 4.988 4.550 -0.003 0.000 0.330 107 Y C 1.302 177.221 175.900 0.033 0.000 1.178 107 Y CA -0.275 57.852 58.100 0.045 0.000 1.331 107 Y CB 0.536 39.023 38.460 0.045 0.000 1.253 107 Y HN 0.272 nan 8.280 nan 0.000 0.529 108 E N 1.332 121.627 120.200 0.159 0.000 2.408 108 E HA -0.081 4.267 4.350 -0.003 0.000 0.259 108 E C -0.998 175.686 176.600 0.141 0.000 1.110 108 E CA -0.383 56.084 56.400 0.112 0.000 0.929 108 E CB 0.441 30.186 29.700 0.075 0.000 0.971 108 E HN 0.546 nan 8.360 nan 0.000 0.438 109 Y N 0.444 120.760 120.300 0.026 0.000 2.610 109 Y HA 0.104 4.652 4.550 -0.003 0.000 0.332 109 Y C 1.381 177.382 175.900 0.168 0.000 1.201 109 Y CA 1.858 59.984 58.100 0.044 0.000 1.465 109 Y CB 0.457 38.857 38.460 -0.101 0.000 1.283 109 Y HN 0.739 nan 8.280 nan 0.000 0.563 110 G N 3.434 112.051 108.800 -0.306 0.000 2.225 110 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.254 110 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.254 110 G C 0.169 175.137 174.900 0.113 0.000 0.988 110 G CA 0.297 45.464 45.100 0.111 0.000 0.625 110 G HN 0.787 nan 8.290 nan 0.000 0.527 111 Q N 0.419 120.251 119.800 0.053 0.000 2.243 111 Q HA 0.710 5.048 4.340 -0.003 0.000 0.252 111 Q C -0.065 175.898 176.000 -0.061 0.000 0.909 111 Q CA -0.652 55.176 55.803 0.042 0.000 0.922 111 Q CB 0.641 29.450 28.738 0.118 0.000 1.215 111 Q HN 0.428 nan 8.270 nan 0.000 0.427 112 L N 5.019 126.189 121.223 -0.089 0.000 2.334 112 L HA 0.562 4.900 4.340 -0.003 0.000 0.272 112 L C -2.156 174.512 176.870 -0.336 0.000 1.020 112 L CA -2.604 52.092 54.840 -0.240 0.000 0.812 112 L CB 1.789 43.807 42.059 -0.067 0.000 1.264 112 L HN 0.618 nan 8.230 nan 0.000 0.439 113 P HA 0.059 nan 4.420 nan 0.000 0.266 113 P C 0.581 177.871 177.300 -0.016 0.000 1.195 113 P CA 0.727 63.653 63.100 -0.291 0.000 0.768 113 P CB 0.637 32.185 31.700 -0.253 0.000 0.838 114 G N 0.679 109.539 108.800 0.100 0.000 2.179 114 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.260 114 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.260 114 G C 0.090 175.072 174.900 0.137 0.000 0.977 114 G CA 0.098 45.268 45.100 0.117 0.000 0.641 114 G HN 0.683 nan 8.290 nan 0.000 0.533 115 C N 1.076 120.425 119.300 0.082 0.000 2.848 115 C HA 0.857 5.315 4.460 -0.003 0.000 0.317 115 C C -1.784 173.136 174.990 -0.117 0.000 1.260 115 C CA -1.326 57.683 59.018 -0.014 0.000 1.656 115 C CB 2.086 29.769 27.740 -0.095 0.000 2.174 115 C HN 0.366 nan 8.230 nan 0.000 0.479 116 P HA 0.254 nan 4.420 nan 0.000 0.276 116 P C 0.257 177.325 177.300 -0.387 0.000 1.261 116 P CA 0.070 63.000 63.100 -0.284 0.000 0.800 116 P CB 0.717 32.223 31.700 -0.324 0.000 1.066 117 A N 1.302 123.989 122.820 -0.222 0.000 1.940 117 A HA 0.108 4.427 4.320 -0.003 0.000 0.219 117 A C 1.232 178.641 177.584 -0.292 0.000 1.176 117 A CA 1.885 53.825 52.037 -0.162 0.000 0.631 117 A CB -1.217 17.752 19.000 -0.053 0.000 0.814 117 A HN 0.744 nan 8.150 nan 0.000 0.446 118 G N -2.733 105.816 108.800 -0.418 0.000 2.690 118 G HA2 0.529 4.488 3.960 -0.003 0.000 0.293 118 G HA3 0.529 4.488 3.960 -0.003 0.000 0.293 118 G C -1.163 173.367 174.900 -0.616 0.000 1.399 118 G CA -0.796 44.026 45.100 -0.463 0.000 0.890 118 G HN 0.047 nan 8.290 nan 0.000 0.485 119 F N 1.001 120.904 119.950 -0.078 0.000 2.404 119 F HA 0.435 4.960 4.527 -0.003 0.000 0.354 119 F C 0.831 176.749 175.800 0.198 0.000 1.122 119 F CA -0.660 57.350 58.000 0.018 0.000 1.080 119 F CB 1.901 40.886 39.000 -0.026 0.000 1.131 119 F HN -0.011 nan 8.300 nan 0.000 0.471 120 K N 2.868 123.443 120.400 0.291 0.000 2.258 120 K HA 0.607 4.925 4.320 -0.003 0.000 0.284 120 K C 0.104 176.668 176.600 -0.060 0.000 1.051 120 K CA -0.546 55.824 56.287 0.138 0.000 0.923 120 K CB 1.149 33.688 32.500 0.064 0.000 1.046 120 K HN 0.718 nan 8.250 nan 0.000 0.474 121 A N 2.683 125.326 122.820 -0.295 0.000 2.366 121 A HA 0.018 4.337 4.320 -0.003 0.000 0.249 121 A C -0.236 177.080 177.584 -0.446 0.000 1.084 121 A CA -0.371 51.158 52.037 -0.847 0.000 0.794 121 A CB 0.240 18.944 19.000 -0.493 0.000 1.034 121 A HN 0.810 nan 8.150 nan 0.000 0.491 122 D N 0.311 120.443 120.400 -0.445 0.000 2.417 122 D HA 0.120 4.758 4.640 -0.003 0.000 0.250 122 D C 0.554 176.775 176.300 -0.132 0.000 1.166 122 D CA 0.025 53.902 54.000 -0.206 0.000 0.881 122 D CB 0.581 41.291 40.800 -0.151 0.000 1.164 122 D HN 0.429 nan 8.370 nan 0.000 0.467 123 D N 3.319 123.670 120.400 -0.081 0.000 2.116 123 D HA -0.197 4.441 4.640 -0.003 0.000 0.193 123 D C 1.541 177.816 176.300 -0.043 0.000 0.998 123 D CA 1.352 55.321 54.000 -0.051 0.000 0.836 123 D CB 0.141 40.923 40.800 -0.031 0.000 0.951 123 D HN 0.539 nan 8.370 nan 0.000 0.449 124 K N 0.186 120.564 120.400 -0.038 0.000 2.097 124 K HA -0.038 4.280 4.320 -0.003 0.000 0.206 124 K C 2.414 178.996 176.600 -0.030 0.000 1.049 124 K CA 0.508 56.779 56.287 -0.026 0.000 0.933 124 K CB -0.113 32.375 32.500 -0.019 0.000 0.717 124 K HN 0.157 nan 8.250 nan 0.000 0.442 125 L N 0.803 121.999 121.223 -0.045 0.000 2.093 125 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 125 L C 2.342 179.188 176.870 -0.039 0.000 1.085 125 L CA 0.957 55.772 54.840 -0.042 0.000 0.755 125 L CB -0.404 41.618 42.059 -0.062 0.000 0.904 125 L HN 0.161 nan 8.230 nan 0.000 0.435 126 I N 0.095 120.633 120.570 -0.054 0.000 2.099 126 I HA -0.315 3.853 4.170 -0.003 0.000 0.239 126 I C 2.852 178.958 176.117 -0.019 0.000 1.066 126 I CA 1.361 62.638 61.300 -0.038 0.000 1.324 126 I CB -0.504 37.469 38.000 -0.045 0.000 1.037 126 I HN 0.198 nan 8.210 nan 0.000 0.401 127 A N 0.701 123.510 122.820 -0.018 0.000 1.908 127 A HA -0.233 4.085 4.320 -0.003 0.000 0.218 127 A C 2.514 180.094 177.584 -0.006 0.000 1.181 127 A CA 2.138 54.169 52.037 -0.010 0.000 0.627 127 A CB -0.924 18.070 19.000 -0.010 0.000 0.818 127 A HN 0.480 nan 8.150 nan 0.000 0.445 128 A N -0.325 122.491 122.820 -0.007 0.000 1.902 128 A HA 0.185 4.503 4.320 -0.003 0.000 0.217 128 A C 2.506 180.091 177.584 0.001 0.000 1.181 128 A CA 2.047 54.082 52.037 -0.003 0.000 0.623 128 A CB -0.982 18.016 19.000 -0.003 0.000 0.818 128 A HN 1.076 nan 8.150 nan 0.000 0.443 129 A N -0.307 122.513 122.820 0.001 0.000 1.898 129 A HA -0.157 4.161 4.320 -0.003 0.000 0.216 129 A C 1.915 179.504 177.584 0.009 0.000 1.181 129 A CA 1.665 53.707 52.037 0.008 0.000 0.620 129 A CB -0.512 18.495 19.000 0.011 0.000 0.819 129 A HN 0.621 nan 8.150 nan 0.000 0.442 130 E N -0.341 119.863 120.200 0.006 0.000 2.110 130 E HA -0.115 4.233 4.350 -0.003 0.000 0.193 130 E C 2.288 178.892 176.600 0.007 0.000 0.988 130 E CA 0.967 57.372 56.400 0.008 0.000 0.804 130 E CB -0.254 29.450 29.700 0.006 0.000 0.745 130 E HN 0.628 nan 8.360 nan 0.000 0.458 131 A N 0.459 123.282 122.820 0.005 0.000 1.898 131 A HA -0.187 4.131 4.320 -0.003 0.000 0.216 131 A C 2.388 179.976 177.584 0.005 0.000 1.181 131 A CA 1.158 53.198 52.037 0.004 0.000 0.620 131 A CB -0.760 18.241 19.000 0.003 0.000 0.819 131 A HN 0.373 nan 8.150 nan 0.000 0.442 132 C N -0.649 118.655 119.300 0.006 0.000 2.429 132 C HA -0.056 4.403 4.460 -0.003 0.000 0.277 132 C C 2.560 177.555 174.990 0.007 0.000 1.262 132 C CA 0.908 59.929 59.018 0.006 0.000 1.733 132 C CB -1.341 26.403 27.740 0.007 0.000 2.010 132 C HN 0.626 nan 8.230 nan 0.000 0.483 133 I N 1.505 122.081 120.570 0.010 0.000 2.226 133 I HA -0.195 3.973 4.170 -0.003 0.000 0.245 133 I C 2.779 178.902 176.117 0.011 0.000 1.100 133 I CA 1.606 62.913 61.300 0.012 0.000 1.374 133 I CB -0.599 37.411 38.000 0.018 0.000 1.057 133 I HN 0.268 nan 8.210 nan 0.000 0.413 134 A N 0.547 123.373 122.820 0.010 0.000 1.902 134 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 134 A C 2.177 179.764 177.584 0.006 0.000 1.181 134 A CA 1.724 53.766 52.037 0.008 0.000 0.623 134 A CB -0.659 18.345 19.000 0.007 0.000 0.818 134 A HN 0.450 nan 8.150 nan 0.000 0.443 135 E N -0.438 119.765 120.200 0.005 0.000 2.267 135 E HA -0.103 4.246 4.350 -0.003 0.000 0.197 135 E C 1.198 177.800 176.600 0.002 0.000 0.998 135 E CA 0.729 57.131 56.400 0.003 0.000 0.830 135 E CB -0.209 29.492 29.700 0.002 0.000 0.751 135 E HN 0.625 nan 8.360 nan 0.000 0.491 136 L N -0.025 121.199 121.223 0.003 0.000 2.628 136 L HA 0.137 4.475 4.340 -0.003 0.000 0.229 136 L C -0.212 176.659 176.870 0.002 0.000 1.137 136 L CA -0.013 54.828 54.840 0.001 0.000 0.909 136 L CB -0.314 41.745 42.059 0.000 0.000 1.137 136 L HN 0.140 nan 8.230 nan 0.000 0.470 137 N N -0.386 118.316 118.700 0.005 0.000 2.776 137 N HA -0.174 4.564 4.740 -0.003 0.000 0.250 137 N C -0.465 175.051 175.510 0.009 0.000 1.112 137 N CA 0.184 53.237 53.050 0.006 0.000 0.733 137 N CB -1.270 37.219 38.487 0.004 0.000 1.097 137 N HN 0.239 nan 8.380 nan 0.000 0.558 138 L N -0.460 120.770 121.223 0.012 0.000 2.304 138 L HA 0.513 4.851 4.340 -0.003 0.000 0.268 138 L C 0.436 177.318 176.870 0.021 0.000 1.010 138 L CA -0.951 53.900 54.840 0.018 0.000 0.813 138 L CB 1.166 43.236 42.059 0.018 0.000 1.315 138 L HN 0.040 nan 8.230 nan 0.000 0.445 139 N N 0.779 119.495 118.700 0.028 0.000 2.425 139 N HA 0.536 5.275 4.740 -0.003 0.000 0.268 139 N C -1.006 174.522 175.510 0.031 0.000 0.991 139 N CA -0.225 52.841 53.050 0.027 0.000 0.931 139 N CB 1.562 40.066 38.487 0.028 0.000 1.130 139 N HN 0.668 nan 8.380 nan 0.000 0.493 140 A N 2.725 125.561 122.820 0.026 0.000 2.305 140 A HA 0.674 4.992 4.320 -0.003 0.000 0.322 140 A C -0.845 176.754 177.584 0.025 0.000 1.187 140 A CA -0.544 51.509 52.037 0.028 0.000 0.825 140 A CB 0.812 19.826 19.000 0.023 0.000 1.164 140 A HN 0.456 nan 8.150 nan 0.000 0.498 141 V N 2.991 122.922 119.914 0.028 0.000 2.531 141 V HA 0.458 4.576 4.120 -0.003 0.000 0.301 141 V C 0.196 176.306 176.094 0.025 0.000 1.034 141 V CA -0.674 61.641 62.300 0.025 0.000 0.865 141 V CB 1.533 33.371 31.823 0.026 0.000 0.995 141 V HN 0.983 nan 8.190 nan 0.000 0.424 142 R N 2.629 123.142 120.500 0.021 0.000 2.368 142 R HA 0.760 5.098 4.340 -0.003 0.000 0.302 142 R C 0.115 176.428 176.300 0.022 0.000 1.002 142 R CA 0.366 56.478 56.100 0.020 0.000 0.929 142 R CB 1.545 31.853 30.300 0.014 0.000 1.073 142 R HN 1.018 nan 8.270 nan 0.000 0.464 143 G N 2.517 111.333 108.800 0.027 0.000 2.321 143 G HA2 0.174 4.133 3.960 -0.003 0.000 0.296 143 G HA3 0.174 4.133 3.960 -0.003 0.000 0.296 143 G C -2.096 172.826 174.900 0.037 0.000 1.287 143 G CA -0.938 44.179 45.100 0.030 0.000 0.846 143 G HN 0.547 nan 8.290 nan 0.000 0.508 144 L N 0.266 121.512 121.223 0.040 0.000 2.367 144 L HA 0.752 5.090 4.340 -0.003 0.000 0.275 144 L C -0.667 176.219 176.870 0.026 0.000 1.129 144 L CA -0.410 54.455 54.840 0.042 0.000 0.839 144 L CB 0.545 42.639 42.059 0.059 0.000 1.133 144 L HN 0.353 nan 8.230 nan 0.000 0.453 145 I N 5.818 126.401 120.570 0.021 0.000 2.404 145 I HA 0.474 4.642 4.170 -0.003 0.000 0.293 145 I C -0.322 175.773 176.117 -0.037 0.000 0.992 145 I CA -0.422 60.882 61.300 0.007 0.000 1.149 145 I CB 1.883 39.903 38.000 0.033 0.000 1.315 145 I HN 0.485 nan 8.210 nan 0.000 0.446 146 V N 2.096 121.974 119.914 -0.059 0.000 2.667 146 V HA 0.909 5.027 4.120 -0.003 0.000 0.308 146 V C -0.144 175.976 176.094 0.044 0.000 1.048 146 V CA -0.367 61.871 62.300 -0.103 0.000 0.928 146 V CB 1.683 33.347 31.823 -0.266 0.000 1.004 146 V HN 0.691 nan 8.190 nan 0.000 0.444 147 S N 1.147 116.852 115.700 0.007 0.000 2.599 147 S HA 1.014 5.482 4.470 -0.003 0.000 0.287 147 S C 0.002 174.429 174.600 -0.288 0.000 1.105 147 S CA -0.140 58.063 58.200 0.005 0.000 0.899 147 S CB 1.859 65.074 63.200 0.025 0.000 1.100 147 S HN 1.663 nan 8.310 nan 0.000 0.482 148 G N 0.018 108.656 108.800 -0.270 0.000 2.523 148 G HA2 0.467 4.425 3.960 -0.003 0.000 0.291 148 G HA3 0.467 4.425 3.960 -0.003 0.000 0.291 148 G C -1.878 172.977 174.900 -0.076 0.000 1.450 148 G CA -0.672 44.176 45.100 -0.421 0.000 0.790 148 G HN 0.492 nan 8.290 nan 0.000 0.496 149 D N 0.793 121.166 120.400 -0.045 0.000 3.038 149 D HA 0.518 5.156 4.640 -0.003 0.000 0.243 149 D C 0.514 176.856 176.300 0.069 0.000 1.245 149 D CA 0.834 54.844 54.000 0.017 0.000 0.871 149 D CB 0.496 41.292 40.800 -0.007 0.000 1.089 149 D HN 0.737 nan 8.370 nan 0.000 0.464 150 A N 0.228 123.121 122.820 0.122 0.000 2.594 150 A HA 0.518 4.836 4.320 -0.003 0.000 0.295 150 A C -1.385 176.304 177.584 0.174 0.000 1.071 150 A CA -0.816 51.313 52.037 0.152 0.000 0.685 150 A CB 1.173 20.267 19.000 0.158 0.000 1.285 150 A HN 0.097 nan 8.150 nan 0.000 0.405 151 F N 3.144 123.115 119.950 0.035 0.000 2.411 151 F HA 0.595 5.121 4.527 -0.003 0.000 0.350 151 F C -0.357 175.443 175.800 0.000 0.000 1.114 151 F CA -0.974 57.029 58.000 0.005 0.000 1.135 151 F CB 0.649 39.632 39.000 -0.029 0.000 1.120 151 F HN 0.355 nan 8.300 nan 0.000 0.495 152 I N 7.276 127.451 120.570 -0.659 0.000 2.304 152 I HA 0.144 4.312 4.170 -0.003 0.000 0.291 152 I C -0.408 175.375 176.117 -0.556 0.000 1.018 152 I CA -0.402 60.631 61.300 -0.444 0.000 1.260 152 I CB 0.722 38.507 38.000 -0.358 0.000 1.390 152 I HN 0.585 nan 8.210 nan 0.000 0.475 153 N N 6.093 124.680 118.700 -0.190 0.000 2.918 153 N HA 0.270 5.008 4.740 -0.003 0.000 0.270 153 N C 0.433 175.928 175.510 -0.025 0.000 1.536 153 N CA -0.106 52.924 53.050 -0.033 0.000 0.877 153 N CB 1.145 39.758 38.487 0.209 0.000 1.190 153 N HN 0.803 nan 8.380 nan 0.000 0.492 154 G N 1.305 110.063 108.800 -0.070 0.000 2.578 154 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.275 154 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.275 154 G C 0.078 174.959 174.900 -0.031 0.000 1.271 154 G CA 0.727 45.800 45.100 -0.045 0.000 0.941 154 G HN 1.300 nan 8.290 nan 0.000 0.564 155 S N -3.792 111.897 115.700 -0.019 0.000 3.426 155 S HA -0.249 4.219 4.470 -0.003 0.000 0.630 155 S C 1.697 176.285 174.600 -0.019 0.000 2.670 155 S CA 2.083 60.276 58.200 -0.013 0.000 3.374 155 S CB -1.350 61.848 63.200 -0.003 0.000 0.296 155 S HN 2.123 nan 8.310 nan 0.000 1.445 156 V N 2.220 122.125 119.914 -0.014 0.000 2.515 156 V HA 0.017 4.135 4.120 -0.003 0.000 0.250 156 V C 2.660 178.742 176.094 -0.020 0.000 1.058 156 V CA 2.582 64.871 62.300 -0.018 0.000 1.064 156 V CB -1.549 30.267 31.823 -0.013 0.000 0.675 156 V HN 0.996 nan 8.190 nan 0.000 0.461 157 G N -0.533 108.256 108.800 -0.020 0.000 2.422 157 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.218 157 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.218 157 G C 1.613 176.475 174.900 -0.064 0.000 1.146 157 G CA 0.816 45.898 45.100 -0.030 0.000 0.769 157 G HN 0.436 nan 8.290 nan 0.000 0.547 158 L N 0.375 121.557 121.223 -0.068 0.000 2.027 158 L HA 0.034 4.372 4.340 -0.003 0.000 0.206 158 L C 3.306 180.153 176.870 -0.040 0.000 1.074 158 L CA 1.323 56.117 54.840 -0.076 0.000 0.745 158 L CB -0.351 41.667 42.059 -0.069 0.000 0.898 158 L HN 0.319 nan 8.230 nan 0.000 0.433 159 A N -0.064 122.741 122.820 -0.025 0.000 1.908 159 A HA -0.299 4.019 4.320 -0.003 0.000 0.218 159 A C 2.333 179.926 177.584 0.015 0.000 1.181 159 A CA 2.133 54.166 52.037 -0.006 0.000 0.627 159 A CB -0.530 18.459 19.000 -0.018 0.000 0.818 159 A HN 0.426 nan 8.150 nan 0.000 0.445 160 K N -0.348 120.051 120.400 -0.002 0.000 2.057 160 K HA -0.102 4.216 4.320 -0.003 0.000 0.207 160 K C 1.824 178.463 176.600 0.066 0.000 1.049 160 K CA 1.667 57.961 56.287 0.011 0.000 0.931 160 K CB -0.300 32.202 32.500 0.004 0.000 0.714 160 K HN 0.525 nan 8.250 nan 0.000 0.440 161 I N 0.578 121.179 120.570 0.050 0.000 2.252 161 I HA -0.249 3.920 4.170 -0.003 0.000 0.245 161 I C 2.429 178.642 176.117 0.159 0.000 1.102 161 I CA 1.092 62.465 61.300 0.120 0.000 1.385 161 I CB -0.186 37.772 38.000 -0.070 0.000 1.064 161 I HN 0.181 nan 8.210 nan 0.000 0.414 162 R N -0.445 120.101 120.500 0.077 0.000 2.092 162 R HA -0.210 4.128 4.340 -0.003 0.000 0.231 162 R C 2.318 178.650 176.300 0.053 0.000 1.119 162 R CA 1.524 57.662 56.100 0.063 0.000 0.970 162 R CB -0.535 29.785 30.300 0.034 0.000 0.864 162 R HN 0.432 nan 8.270 nan 0.000 0.440 163 H N 1.026 120.076 119.070 -0.034 0.000 2.299 163 H HA -0.001 4.553 4.556 -0.004 0.000 0.302 163 H C 1.724 176.961 175.328 -0.152 0.000 1.078 163 H CA 1.753 57.751 56.048 -0.084 0.000 1.323 163 H CB 0.050 29.751 29.762 -0.102 0.000 1.381 163 H HN 0.077 nan 8.280 nan 0.000 0.498 164 N N -0.355 118.235 118.700 -0.184 0.000 2.270 164 N HA -0.080 4.658 4.740 -0.003 0.000 0.181 164 N C -0.560 174.507 175.510 -0.737 0.000 1.016 164 N CA 0.759 53.486 53.050 -0.539 0.000 0.870 164 N CB 0.310 38.380 38.487 -0.694 0.000 0.979 164 N HN 0.268 nan 8.380 nan 0.000 0.431 165 F N -0.306 119.619 119.950 -0.042 0.000 2.660 165 F HA 0.378 4.903 4.527 -0.002 0.000 0.352 165 F C -1.840 173.944 175.800 -0.026 0.000 1.257 165 F CA -1.918 56.079 58.000 -0.005 0.000 1.200 165 F CB 1.981 41.012 39.000 0.053 0.000 1.473 165 F HN -0.183 nan 8.300 nan 0.000 0.561 166 P HA -0.210 nan 4.420 nan 0.000 0.218 166 P C 1.594 178.921 177.300 0.046 0.000 1.148 166 P CA 1.293 64.402 63.100 0.015 0.000 0.822 166 P CB 0.234 31.909 31.700 -0.042 0.000 0.784 167 Q N -0.622 119.223 119.800 0.074 0.000 2.424 167 Q HA 0.114 4.452 4.340 -0.003 0.000 0.204 167 Q C 0.722 176.769 176.000 0.079 0.000 0.933 167 Q CA 0.352 56.196 55.803 0.068 0.000 0.929 167 Q CB -0.824 27.952 28.738 0.064 0.000 1.037 167 Q HN 0.036 nan 8.270 nan 0.000 0.511 168 A N 2.316 125.205 122.820 0.115 0.000 2.520 168 A HA 0.324 4.642 4.320 -0.003 0.000 0.245 168 A C 1.118 178.725 177.584 0.038 0.000 1.072 168 A CA -0.068 52.013 52.037 0.073 0.000 0.761 168 A CB -0.234 18.805 19.000 0.064 0.000 1.004 168 A HN 0.568 nan 8.150 nan 0.000 0.499 169 I N -0.813 119.771 120.570 0.023 0.000 4.181 169 I HA 0.607 4.775 4.170 -0.003 0.000 0.331 169 I C 0.597 176.716 176.117 0.003 0.000 1.312 169 I CA 0.424 61.733 61.300 0.014 0.000 1.146 169 I CB 0.243 38.254 38.000 0.019 0.000 1.074 169 I HN 0.548 nan 8.210 nan 0.000 0.402 170 A N 0.795 123.614 122.820 -0.001 0.000 2.572 170 A HA 0.802 5.120 4.320 -0.003 0.000 0.295 170 A C -1.410 176.163 177.584 -0.017 0.000 1.072 170 A CA -0.536 51.496 52.037 -0.007 0.000 0.691 170 A CB 2.359 21.367 19.000 0.013 0.000 1.291 170 A HN 0.101 nan 8.150 nan 0.000 0.404 171 V N 1.248 121.145 119.914 -0.029 0.000 2.808 171 V HA 0.827 4.945 4.120 -0.003 0.000 0.308 171 V C -0.991 175.098 176.094 -0.008 0.000 1.099 171 V CA -0.020 62.266 62.300 -0.023 0.000 0.920 171 V CB 1.855 33.623 31.823 -0.091 0.000 1.014 171 V HN 1.438 nan 8.190 nan 0.000 0.425 172 E N 5.414 125.640 120.200 0.044 0.000 2.233 172 E HA 0.514 4.862 4.350 -0.003 0.000 0.223 172 E C -0.366 176.286 176.600 0.087 0.000 1.048 172 E CA -0.571 55.864 56.400 0.058 0.000 0.883 172 E CB 0.999 30.740 29.700 0.069 0.000 1.925 172 E HN 0.401 nan 8.360 nan 0.000 0.460 173 M N -0.592 119.058 119.600 0.084 0.000 2.306 173 M HA 0.345 4.823 4.480 -0.003 0.000 0.292 173 M C 0.093 176.427 176.300 0.057 0.000 1.018 173 M CA 0.345 55.691 55.300 0.076 0.000 1.007 173 M CB 0.593 33.245 32.600 0.088 0.000 1.510 173 M HN 0.453 nan 8.290 nan 0.000 0.537 174 E N 0.187 120.416 120.200 0.050 0.000 2.467 174 E HA 0.302 4.650 4.350 -0.003 0.000 0.213 174 E C 1.846 178.447 176.600 0.001 0.000 0.823 174 E CA 0.603 57.021 56.400 0.030 0.000 1.233 174 E CB -0.024 29.692 29.700 0.027 0.000 1.233 174 E HN 0.277 nan 8.360 nan 0.000 0.585 175 A N 0.809 123.630 122.820 0.003 0.000 1.894 175 A HA -0.317 4.001 4.320 -0.003 0.000 0.220 175 A C 2.249 179.769 177.584 -0.106 0.000 1.237 175 A CA 2.734 54.755 52.037 -0.026 0.000 0.660 175 A CB -1.369 17.638 19.000 0.012 0.000 0.835 175 A HN 0.292 nan 8.150 nan 0.000 0.461 176 T N -0.071 114.410 114.554 -0.122 0.000 2.867 176 T HA 0.105 4.454 4.350 -0.003 0.000 0.268 176 T C 2.152 176.665 174.700 -0.312 0.000 1.057 176 T CA 1.400 63.325 62.100 -0.292 0.000 1.136 176 T CB -0.424 68.136 68.868 -0.514 0.000 0.874 176 T HN 0.664 nan 8.240 nan 0.000 0.466 177 A N 1.295 124.089 122.820 -0.044 0.000 1.902 177 A HA 0.010 4.328 4.320 -0.003 0.000 0.217 177 A C 2.269 179.765 177.584 -0.146 0.000 1.181 177 A CA 1.096 53.154 52.037 0.033 0.000 0.623 177 A CB -0.698 18.343 19.000 0.069 0.000 0.818 177 A HN 0.515 nan 8.150 nan 0.000 0.443 178 I N -0.445 120.014 120.570 -0.185 0.000 2.252 178 I HA -0.224 3.944 4.170 -0.003 0.000 0.245 178 I C 2.974 178.823 176.117 -0.445 0.000 1.102 178 I CA 0.904 62.059 61.300 -0.241 0.000 1.385 178 I CB -0.371 37.524 38.000 -0.175 0.000 1.064 178 I HN 0.355 nan 8.210 nan 0.000 0.414 179 A N 0.080 122.515 122.820 -0.642 0.000 1.908 179 A HA -0.309 4.009 4.320 -0.003 0.000 0.218 179 A C 2.233 179.279 177.584 -0.897 0.000 1.181 179 A CA 2.004 53.342 52.037 -1.166 0.000 0.627 179 A CB -1.232 17.248 19.000 -0.868 0.000 0.818 179 A HN 0.549 nan 8.150 nan 0.000 0.445 180 H N -0.797 117.595 119.070 -1.130 0.000 2.319 180 H HA -0.120 4.435 4.556 -0.003 0.000 0.299 180 H C 1.976 177.058 175.328 -0.409 0.000 1.092 180 H CA 1.542 56.858 56.048 -1.220 0.000 1.302 180 H CB 0.090 29.337 29.762 -0.858 0.000 1.373 180 H HN 0.227 nan 8.280 nan 0.000 0.497 181 V N 0.058 119.857 119.914 -0.191 0.000 2.343 181 V HA -0.321 3.797 4.120 -0.003 0.000 0.247 181 V C 2.834 178.997 176.094 0.116 0.000 1.051 181 V CA 1.599 63.879 62.300 -0.034 0.000 1.036 181 V CB -0.577 31.204 31.823 -0.070 0.000 0.654 181 V HN 0.683 nan 8.190 nan 0.000 0.451 182 C N -0.493 118.783 119.300 -0.041 0.000 2.429 182 C HA -0.186 4.272 4.460 -0.003 0.000 0.277 182 C C 2.740 177.847 174.990 0.195 0.000 1.262 182 C CA 1.437 60.489 59.018 0.056 0.000 1.733 182 C CB -1.226 26.492 27.740 -0.037 0.000 2.010 182 C HN 0.782 nan 8.230 nan 0.000 0.483 183 H N 1.398 120.513 119.070 0.076 0.000 2.290 183 H HA -0.119 4.435 4.556 -0.003 0.000 0.298 183 H C 1.968 177.411 175.328 0.191 0.000 1.087 183 H CA 2.200 58.367 56.048 0.198 0.000 1.291 183 H CB -0.547 29.372 29.762 0.261 0.000 1.369 183 H HN 0.533 nan 8.280 nan 0.000 0.492 184 N N -1.026 117.800 118.700 0.209 0.000 2.289 184 N HA -0.143 4.595 4.740 -0.003 0.000 0.184 184 N C 0.668 176.138 175.510 -0.066 0.000 1.016 184 N CA 0.795 53.883 53.050 0.064 0.000 0.872 184 N CB -0.053 38.482 38.487 0.081 0.000 0.973 184 N HN 0.294 nan 8.380 nan 0.000 0.433 185 F N 0.661 120.602 119.950 -0.015 0.000 2.765 185 F HA 0.117 4.642 4.527 -0.003 0.000 0.302 185 F C 0.756 176.548 175.800 -0.014 0.000 1.111 185 F CA -0.205 57.786 58.000 -0.014 0.000 1.359 185 F CB -0.135 38.860 39.000 -0.008 0.000 1.097 185 F HN -0.058 nan 8.300 nan 0.000 0.577 186 N N 0.615 119.377 118.700 0.104 0.000 2.740 186 N HA -0.192 4.546 4.740 -0.003 0.000 0.248 186 N C -1.401 174.179 175.510 0.116 0.000 1.062 186 N CA 0.318 53.402 53.050 0.056 0.000 0.704 186 N CB -1.207 37.287 38.487 0.012 0.000 0.968 186 N HN -0.017 nan 8.380 nan 0.000 0.547 187 V N 1.051 121.065 119.914 0.167 0.000 2.417 187 V HA 0.507 4.625 4.120 -0.003 0.000 0.291 187 V C -1.854 174.362 176.094 0.204 0.000 1.024 187 V CA -1.492 60.900 62.300 0.152 0.000 0.861 187 V CB 1.827 33.724 31.823 0.123 0.000 0.985 187 V HN 0.115 nan 8.190 nan 0.000 0.436 188 P HA 0.253 nan 4.420 nan 0.000 0.268 188 P C -0.964 176.443 177.300 0.178 0.000 1.204 188 P CA 0.250 63.421 63.100 0.118 0.000 0.768 188 P CB 0.219 31.944 31.700 0.041 0.000 0.842 189 F N 1.458 121.436 119.950 0.047 0.000 2.664 189 F HA 0.827 5.352 4.527 -0.003 0.000 0.317 189 F C -1.764 174.058 175.800 0.036 0.000 1.108 189 F CA -1.448 56.572 58.000 0.034 0.000 0.957 189 F CB 1.125 40.144 39.000 0.032 0.000 1.365 189 F HN 0.182 nan 8.300 nan 0.000 0.475 190 V N 2.237 122.229 119.914 0.130 0.000 2.777 190 V HA 0.681 4.799 4.120 -0.003 0.000 0.306 190 V C -1.789 174.443 176.094 0.231 0.000 1.112 190 V CA -0.641 61.679 62.300 0.033 0.000 0.917 190 V CB 2.084 33.899 31.823 -0.013 0.000 1.018 190 V HN 0.875 nan 8.190 nan 0.000 0.426 191 V N 7.004 127.061 119.914 0.237 0.000 2.435 191 V HA 0.660 4.778 4.120 -0.003 0.000 0.290 191 V C -0.332 175.832 176.094 0.116 0.000 1.030 191 V CA -0.331 62.088 62.300 0.199 0.000 0.881 191 V CB 1.817 33.774 31.823 0.222 0.000 0.983 191 V HN 0.678 nan 8.190 nan 0.000 0.445 192 V N 6.040 126.012 119.914 0.096 0.000 2.709 192 V HA 0.717 4.835 4.120 -0.003 0.000 0.308 192 V C -0.478 175.666 176.094 0.084 0.000 1.062 192 V CA -0.822 61.524 62.300 0.078 0.000 0.901 192 V CB 2.342 34.204 31.823 0.064 0.000 1.003 192 V HN 0.781 nan 8.190 nan 0.000 0.425 193 R N 2.605 123.157 120.500 0.086 0.000 2.515 193 R HA 0.663 5.001 4.340 -0.003 0.000 0.291 193 R C -0.605 175.771 176.300 0.126 0.000 1.046 193 R CA -0.489 55.675 56.100 0.106 0.000 0.914 193 R CB 2.101 32.459 30.300 0.096 0.000 1.191 193 R HN 0.833 nan 8.270 nan 0.000 0.435 194 A N 4.649 127.577 122.820 0.181 0.000 2.362 194 A HA 0.380 4.698 4.320 -0.003 0.000 0.276 194 A C 0.468 178.227 177.584 0.292 0.000 1.153 194 A CA -0.455 51.738 52.037 0.261 0.000 0.813 194 A CB 0.239 19.433 19.000 0.322 0.000 1.081 194 A HN 0.523 nan 8.150 nan 0.000 0.507 195 I N 3.902 124.579 120.570 0.178 0.000 2.421 195 I HA 0.011 4.179 4.170 -0.003 0.000 0.291 195 I C 1.531 177.476 176.117 -0.287 0.000 1.089 195 I CA 0.578 61.883 61.300 0.007 0.000 1.354 195 I CB 0.275 38.281 38.000 0.009 0.000 1.413 195 I HN 0.834 nan 8.210 nan 0.000 0.513 196 S N 4.175 119.505 115.700 -0.615 0.000 2.470 196 S HA 0.044 4.513 4.470 -0.003 0.000 0.225 196 S C 0.354 174.617 174.600 -0.562 0.000 1.006 196 S CA -0.078 57.304 58.200 -1.364 0.000 0.934 196 S CB 0.025 62.729 63.200 -0.826 0.000 0.778 196 S HN 0.765 nan 8.310 nan 0.000 0.517 197 D N -0.724 119.517 120.400 -0.266 0.000 2.720 197 D HA 0.317 4.955 4.640 -0.003 0.000 0.239 197 D C -1.589 174.660 176.300 -0.085 0.000 1.218 197 D CA -0.621 53.302 54.000 -0.127 0.000 0.748 197 D CB 1.450 42.209 40.800 -0.067 0.000 1.387 197 D HN 0.008 nan 8.370 nan 0.000 0.438 198 V N 0.366 120.248 119.914 -0.054 0.000 2.555 198 V HA 0.684 4.803 4.120 -0.003 0.000 0.302 198 V C 0.735 176.805 176.094 -0.039 0.000 1.038 198 V CA -0.748 61.526 62.300 -0.043 0.000 0.887 198 V CB 1.377 33.185 31.823 -0.026 0.000 0.991 198 V HN 0.914 nan 8.190 nan 0.000 0.434 199 A N 3.018 125.810 122.820 -0.047 0.000 2.546 199 A HA 0.311 4.629 4.320 -0.003 0.000 0.243 199 A C 0.878 178.446 177.584 -0.028 0.000 1.063 199 A CA 0.601 52.610 52.037 -0.047 0.000 0.757 199 A CB -0.408 18.559 19.000 -0.055 0.000 0.991 199 A HN 1.090 nan 8.150 nan 0.000 0.503 200 D N -1.204 119.182 120.400 -0.023 0.000 2.946 200 D HA -0.192 4.446 4.640 -0.003 0.000 0.202 200 D C 0.649 176.945 176.300 -0.007 0.000 1.068 200 D CA 1.878 55.870 54.000 -0.013 0.000 1.011 200 D CB -1.632 39.160 40.800 -0.012 0.000 1.105 200 D HN 1.272 nan 8.370 nan 0.000 0.425 207 F N 3.801 123.810 119.950 0.098 0.000 2.126 207 F HA -0.005 4.521 4.527 -0.003 0.000 0.299 207 F C 1.433 177.352 175.800 0.197 0.000 1.096 207 F CA 2.597 60.686 58.000 0.148 0.000 1.255 207 F CB -0.349 38.706 39.000 0.091 0.000 0.997 207 F HN 0.759 nan 8.300 nan 0.000 0.479 208 D N -0.274 120.161 120.400 0.058 0.000 2.144 208 D HA -0.144 4.495 4.640 -0.003 0.000 0.200 208 D C 2.085 178.347 176.300 -0.063 0.000 0.978 208 D CA 1.518 55.476 54.000 -0.070 0.000 0.833 208 D CB -0.266 40.544 40.800 0.017 0.000 0.961 208 D HN 0.441 nan 8.370 nan 0.000 0.470 209 E N -0.247 119.965 120.200 0.019 0.000 2.072 209 E HA -0.151 4.197 4.350 -0.003 0.000 0.191 209 E C 1.748 178.349 176.600 0.002 0.000 0.985 209 E CA 0.494 56.904 56.400 0.015 0.000 0.801 209 E CB -0.176 29.557 29.700 0.055 0.000 0.750 209 E HN 0.320 nan 8.360 nan 0.000 0.452 210 F N 1.446 121.351 119.950 -0.074 0.000 2.102 210 F HA -0.188 4.337 4.527 -0.003 0.000 0.298 210 F C 2.000 177.717 175.800 -0.138 0.000 1.105 210 F CA 0.890 58.846 58.000 -0.074 0.000 1.239 210 F CB -0.220 38.761 39.000 -0.032 0.000 0.991 210 F HN -0.060 nan 8.300 nan 0.000 0.474 211 L N 1.070 122.046 121.223 -0.411 0.000 2.042 211 L HA -0.127 4.212 4.340 -0.003 0.000 0.210 211 L C 2.684 179.325 176.870 -0.382 0.000 1.076 211 L CA 2.028 56.562 54.840 -0.509 0.000 0.749 211 L CB -1.500 40.284 42.059 -0.458 0.000 0.893 211 L HN 0.276 nan 8.230 nan 0.000 0.432 212 A N -1.787 120.880 122.820 -0.256 0.000 2.024 212 A HA -0.146 4.173 4.320 -0.003 0.000 0.220 212 A C 2.238 179.706 177.584 -0.193 0.000 1.164 212 A CA 2.029 53.959 52.037 -0.179 0.000 0.643 212 A CB -0.674 18.258 19.000 -0.114 0.000 0.806 212 A HN 0.296 nan 8.150 nan 0.000 0.451 213 V N -1.141 118.618 119.914 -0.259 0.000 2.492 213 V HA 0.007 4.125 4.120 -0.003 0.000 0.241 213 V C 2.938 178.857 176.094 -0.291 0.000 1.041 213 V CA 1.362 63.524 62.300 -0.230 0.000 1.057 213 V CB -0.917 30.794 31.823 -0.187 0.000 0.711 213 V HN 0.539 nan 8.190 nan 0.000 0.468 214 A N 0.287 122.793 122.820 -0.524 0.000 1.930 214 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 214 A C 2.373 179.785 177.584 -0.287 0.000 1.175 214 A CA 1.962 53.704 52.037 -0.492 0.000 0.627 214 A CB -0.720 17.689 19.000 -0.985 0.000 0.815 214 A HN 0.542 nan 8.150 nan 0.000 0.443 215 A N 0.175 122.827 122.820 -0.281 0.000 1.902 215 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 215 A C 2.109 179.625 177.584 -0.112 0.000 1.181 215 A CA 1.815 53.755 52.037 -0.161 0.000 0.623 215 A CB -0.410 18.500 19.000 -0.150 0.000 0.818 215 A HN 0.578 nan 8.150 nan 0.000 0.443 216 K N -0.568 119.760 120.400 -0.121 0.000 2.025 216 K HA -0.155 4.163 4.320 -0.003 0.000 0.207 216 K C 2.311 178.870 176.600 -0.069 0.000 1.049 216 K CA 1.549 57.785 56.287 -0.085 0.000 0.933 216 K CB -0.270 32.179 32.500 -0.084 0.000 0.714 216 K HN 0.593 nan 8.250 nan 0.000 0.438 217 Q N 0.615 120.367 119.800 -0.080 0.000 2.084 217 Q HA -0.149 4.190 4.340 -0.003 0.000 0.202 217 Q C 2.352 178.329 176.000 -0.039 0.000 0.978 217 Q CA 1.588 57.358 55.803 -0.055 0.000 0.844 217 Q CB -0.152 28.550 28.738 -0.059 0.000 0.898 217 Q HN 0.198 nan 8.270 nan 0.000 0.426 218 S N 0.327 116.000 115.700 -0.045 0.000 2.382 218 S HA -0.182 4.286 4.470 -0.003 0.000 0.228 218 S C 2.064 176.656 174.600 -0.014 0.000 1.027 218 S CA 1.514 59.702 58.200 -0.020 0.000 0.991 218 S CB -0.229 62.961 63.200 -0.017 0.000 0.823 218 S HN 0.567 nan 8.310 nan 0.000 0.469 219 S N 1.452 117.137 115.700 -0.024 0.000 2.368 219 S HA 0.007 4.476 4.470 -0.003 0.000 0.224 219 S C 1.907 176.499 174.600 -0.014 0.000 1.029 219 S CA 1.165 59.354 58.200 -0.018 0.000 0.988 219 S CB -0.812 62.372 63.200 -0.027 0.000 0.838 219 S HN 0.555 nan 8.310 nan 0.000 0.462 220 L N 0.686 121.898 121.223 -0.018 0.000 2.056 220 L HA -0.009 4.330 4.340 -0.003 0.000 0.207 220 L C 2.933 179.799 176.870 -0.007 0.000 1.078 220 L CA 1.733 56.565 54.840 -0.014 0.000 0.749 220 L CB -0.604 41.445 42.059 -0.017 0.000 0.901 220 L HN 0.415 nan 8.230 nan 0.000 0.433 221 M N -0.172 119.425 119.600 -0.005 0.000 2.080 221 M HA -0.201 4.277 4.480 -0.003 0.000 0.260 221 M C 2.212 178.516 176.300 0.007 0.000 1.068 221 M CA 1.862 57.163 55.300 0.002 0.000 1.109 221 M CB -0.049 32.555 32.600 0.006 0.000 1.342 221 M HN 0.035 nan 8.290 nan 0.000 0.405 222 V N 0.752 120.670 119.914 0.007 0.000 2.295 222 V HA -0.282 3.836 4.120 -0.003 0.000 0.246 222 V C 2.279 178.379 176.094 0.009 0.000 1.049 222 V CA 2.386 64.693 62.300 0.012 0.000 1.024 222 V CB -0.895 30.937 31.823 0.015 0.000 0.648 222 V HN 0.594 nan 8.190 nan 0.000 0.447 223 E N -0.201 120.002 120.200 0.004 0.000 2.058 223 E HA -0.261 4.087 4.350 -0.003 0.000 0.194 223 E C 2.457 179.058 176.600 0.003 0.000 0.997 223 E CA 1.639 58.040 56.400 0.002 0.000 0.801 223 E CB -0.228 29.470 29.700 -0.003 0.000 0.746 223 E HN 0.524 nan 8.360 nan 0.000 0.450 224 S N -0.052 115.649 115.700 0.002 0.000 2.368 224 S HA -0.165 4.303 4.470 -0.003 0.000 0.225 224 S C 1.958 176.561 174.600 0.005 0.000 1.030 224 S CA 1.076 59.277 58.200 0.002 0.000 0.999 224 S CB -0.274 62.927 63.200 0.002 0.000 0.844 224 S HN 0.301 nan 8.310 nan 0.000 0.459 225 L N 1.705 122.932 121.223 0.007 0.000 2.056 225 L HA 0.044 4.382 4.340 -0.003 0.000 0.207 225 L C 2.328 179.204 176.870 0.010 0.000 1.078 225 L CA 1.536 56.382 54.840 0.009 0.000 0.749 225 L CB -0.898 41.169 42.059 0.013 0.000 0.901 225 L HN 0.221 nan 8.230 nan 0.000 0.433 226 V N -0.253 119.667 119.914 0.011 0.000 2.287 226 V HA -0.316 3.802 4.120 -0.003 0.000 0.248 226 V C 2.687 178.786 176.094 0.008 0.000 1.053 226 V CA 1.834 64.140 62.300 0.011 0.000 1.027 226 V CB -0.694 31.136 31.823 0.012 0.000 0.646 226 V HN 0.517 nan 8.190 nan 0.000 0.447 227 Q N -0.055 119.749 119.800 0.006 0.000 2.079 227 Q HA -0.200 4.138 4.340 -0.003 0.000 0.200 227 Q C 2.156 178.158 176.000 0.004 0.000 0.974 227 Q CA 1.574 57.380 55.803 0.005 0.000 0.840 227 Q CB -0.610 28.130 28.738 0.003 0.000 0.898 227 Q HN 0.541 nan 8.270 nan 0.000 0.430 228 K N 1.012 121.414 120.400 0.004 0.000 2.063 228 K HA -0.057 4.261 4.320 -0.003 0.000 0.208 228 K C 1.998 178.600 176.600 0.004 0.000 1.048 228 K CA 0.998 57.287 56.287 0.004 0.000 0.928 228 K CB -0.350 32.152 32.500 0.004 0.000 0.713 228 K HN 0.186 nan 8.250 nan 0.000 0.442 229 L N -0.077 121.149 121.223 0.005 0.000 2.156 229 L HA 0.068 4.406 4.340 -0.003 0.000 0.208 229 L C 1.327 178.201 176.870 0.006 0.000 1.095 229 L CA 0.321 55.165 54.840 0.006 0.000 0.770 229 L CB -0.548 41.516 42.059 0.008 0.000 0.914 229 L HN 0.172 nan 8.230 nan 0.000 0.439 230 A N 0.000 122.824 122.820 0.006 0.000 2.254 230 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 230 A CA 0.000 52.041 52.037 0.006 0.000 0.836 230 A CB 0.000 19.004 19.000 0.006 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486