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 2qm9_1_A DATA FIRST_RESID -7 DATA SEQUENCE SSSKVYKMCD AFVGTWKLVS SENFDDYMKE VGVGFATRKV AGMAKPNMII DATA SEQUENCE SVNGDLVTIR SESTFKNTEI SFKLGVEFDE ITADDRKVKS IITLDGGALV DATA SEQUENCE QVQKWDGKST TIKRKRDGDK LVVECVMKGV TSTRVYERA 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 -7 S HA 0.000 nan 4.470 nan 0.000 0.327 -7 S C 0.000 174.611 174.600 0.018 0.000 1.055 -7 S CA 0.000 58.211 58.200 0.018 0.000 1.107 -7 S CB 0.000 63.203 63.200 0.006 0.000 0.593 -6 S N -0.161 115.531 115.700 -0.013 0.000 2.634 -6 S HA 0.991 5.457 4.470 -0.006 0.000 0.261 -6 S C 0.649 175.183 174.600 -0.111 0.000 1.271 -6 S CA 0.504 58.671 58.200 -0.055 0.000 0.985 -6 S CB 0.093 63.253 63.200 -0.067 0.000 0.968 -6 S HN 2.431 nan 8.310 nan 0.000 0.568 -5 S N -1.458 114.178 115.700 -0.106 0.000 2.671 -5 S HA 1.090 5.557 4.470 -0.006 0.000 0.277 -5 S C -0.133 174.415 174.600 -0.086 0.000 1.165 -5 S CA 0.406 58.544 58.200 -0.104 0.000 0.822 -5 S CB 0.470 63.644 63.200 -0.043 0.000 1.150 -5 S HN 2.101 nan 8.310 nan 0.000 0.479 -4 K N -1.937 118.427 120.400 -0.060 0.000 5.402 -4 K HA 0.893 5.209 4.320 -0.006 0.000 0.717 -4 K C -0.207 176.385 176.600 -0.014 0.000 0.942 -4 K CA 0.450 56.711 56.287 -0.044 0.000 1.016 -4 K CB -1.286 31.197 32.500 -0.028 0.000 1.950 -4 K HN 2.346 nan 8.250 nan 0.000 0.954 -3 V N -2.241 117.674 119.914 0.002 0.000 7.022 -3 V HA 0.749 4.865 4.120 -0.006 0.000 0.242 -3 V C 1.981 178.080 176.094 0.008 0.000 1.627 -3 V CA 1.243 63.545 62.300 0.004 0.000 0.737 -3 V CB -0.870 30.957 31.823 0.007 0.000 1.827 -3 V HN 2.303 nan 8.190 nan 0.000 0.336 -2 Y N 0.156 120.462 120.300 0.010 0.000 2.200 -2 Y HA 0.402 4.948 4.550 -0.006 0.000 0.290 -2 Y C 1.713 177.624 175.900 0.018 0.000 1.137 -2 Y CA 2.991 61.098 58.100 0.011 0.000 1.163 -2 Y CB -1.158 37.307 38.460 0.008 0.000 0.988 -2 Y HN 1.051 nan 8.280 nan 0.000 0.518 -1 K N 0.237 120.653 120.400 0.027 0.000 2.132 -1 K HA 0.647 4.963 4.320 -0.006 0.000 0.241 -1 K C 0.991 177.623 176.600 0.053 0.000 1.000 -1 K CA 0.030 56.340 56.287 0.039 0.000 0.911 -1 K CB 0.299 32.825 32.500 0.043 0.000 1.093 -1 K HN 0.430 nan 8.250 nan 0.000 0.460 0 M N 0.137 119.780 119.600 0.072 0.000 2.200 0 M HA -0.037 4.439 4.480 -0.006 0.000 0.265 0 M C 0.801 177.209 176.300 0.180 0.000 1.066 0 M CA 0.823 56.183 55.300 0.100 0.000 1.127 0 M CB -0.296 32.369 32.600 0.107 0.000 1.379 0 M HN 0.718 nan 8.290 nan 0.000 0.420 1 C N 1.300 120.721 119.300 0.202 0.000 2.713 1 C HA -0.029 4.427 4.460 -0.006 0.000 0.330 1 C C 1.310 176.402 174.990 0.171 0.000 1.416 1 C CA -0.066 59.120 59.018 0.280 0.000 2.351 1 C CB 0.567 28.412 27.740 0.175 0.000 2.388 1 C HN 0.698 nan 8.230 nan 0.000 0.729 2 D N -1.392 119.113 120.400 0.176 0.000 2.265 2 D HA -0.211 4.425 4.640 -0.006 0.000 0.165 2 D C 1.047 177.384 176.300 0.061 0.000 1.190 2 D CA 1.838 55.900 54.000 0.102 0.000 1.121 2 D CB -1.780 39.053 40.800 0.056 0.000 1.158 2 D HN 0.692 nan 8.370 nan 0.000 0.481 3 A N -0.426 122.382 122.820 -0.020 0.000 2.015 3 A HA 0.097 4.414 4.320 -0.006 0.000 0.219 3 A C 1.819 179.257 177.584 -0.244 0.000 1.163 3 A CA 1.412 53.315 52.037 -0.223 0.000 0.646 3 A CB -0.531 18.165 19.000 -0.508 0.000 0.806 3 A HN 0.289 nan 8.150 nan 0.000 0.448 4 F N -1.032 119.016 119.950 0.163 0.000 2.678 4 F HA 0.202 4.727 4.527 -0.004 0.000 0.291 4 F C 0.800 176.811 175.800 0.351 0.000 1.123 4 F CA -0.275 57.844 58.000 0.198 0.000 1.395 4 F CB -0.017 39.020 39.000 0.060 0.000 1.121 4 F HN -0.196 nan 8.300 nan 0.000 0.592 5 V N 1.255 121.385 119.914 0.360 0.000 2.529 5 V HA 0.504 4.620 4.120 -0.006 0.000 0.292 5 V C 0.641 176.836 176.094 0.170 0.000 1.028 5 V CA 0.716 63.158 62.300 0.238 0.000 1.074 5 V CB 0.051 31.948 31.823 0.123 0.000 0.958 5 V HN 0.498 nan 8.190 nan 0.000 0.481 6 G N 4.328 113.195 108.800 0.112 0.000 2.350 6 G HA2 0.189 4.145 3.960 -0.006 0.000 0.282 6 G HA3 0.189 4.145 3.960 -0.006 0.000 0.282 6 G C -0.721 174.070 174.900 -0.181 0.000 1.314 6 G CA -0.415 44.607 45.100 -0.130 0.000 0.915 6 G HN 0.590 nan 8.290 nan 0.000 0.499 7 T N 0.589 114.912 114.554 -0.384 0.000 2.797 7 T HA 0.629 4.976 4.350 -0.006 0.000 0.279 7 T C -1.189 173.247 174.700 -0.441 0.000 0.991 7 T CA 0.108 62.063 62.100 -0.242 0.000 0.979 7 T CB 1.005 69.796 68.868 -0.128 0.000 0.943 7 T HN 0.480 nan 8.240 nan 0.000 0.444 8 W N 2.622 123.950 121.300 0.047 0.000 2.819 8 W HA 0.568 5.226 4.660 -0.002 0.000 0.337 8 W C -0.147 176.502 176.519 0.216 0.000 1.077 8 W CA -1.101 56.312 57.345 0.113 0.000 1.226 8 W CB 1.383 30.875 29.460 0.053 0.000 1.419 8 W HN 0.533 nan 8.180 nan 0.000 0.502 9 K N 1.648 122.325 120.400 0.461 0.000 2.318 9 K HA 0.788 5.104 4.320 -0.006 0.000 0.249 9 K C -1.169 175.552 176.600 0.202 0.000 0.942 9 K CA -1.115 55.360 56.287 0.314 0.000 0.808 9 K CB 2.246 34.833 32.500 0.144 0.000 1.189 9 K HN 0.437 nan 8.250 nan 0.000 0.428 10 L N 2.851 124.053 121.223 -0.034 0.000 2.416 10 L HA 0.084 4.421 4.340 -0.006 0.000 0.272 10 L C 0.229 176.967 176.870 -0.221 0.000 1.161 10 L CA 0.410 54.985 54.840 -0.442 0.000 0.845 10 L CB 1.465 43.262 42.059 -0.436 0.000 1.119 10 L HN 0.788 nan 8.230 nan 0.000 0.464 11 V N 2.192 121.954 119.914 -0.254 0.000 3.350 11 V HA 0.336 4.453 4.120 -0.006 0.000 0.246 11 V C 0.174 176.195 176.094 -0.121 0.000 1.363 11 V CA 0.996 63.222 62.300 -0.123 0.000 1.162 11 V CB 0.967 32.755 31.823 -0.059 0.000 0.947 11 V HN 0.961 nan 8.190 nan 0.000 0.454 12 S N -1.186 114.411 115.700 -0.171 0.000 2.588 12 S HA 0.732 5.198 4.470 -0.006 0.000 0.269 12 S C -0.777 173.722 174.600 -0.169 0.000 1.157 12 S CA -0.199 57.923 58.200 -0.130 0.000 0.824 12 S CB 2.074 65.224 63.200 -0.083 0.000 1.126 12 S HN 0.264 nan 8.310 nan 0.000 0.464 13 S N -0.091 115.539 115.700 -0.117 0.000 2.536 13 S HA 0.667 5.133 4.470 -0.006 0.000 0.271 13 S C -1.992 172.587 174.600 -0.035 0.000 1.134 13 S CA -0.471 57.660 58.200 -0.115 0.000 0.897 13 S CB 1.523 64.642 63.200 -0.136 0.000 1.094 13 S HN 0.778 nan 8.310 nan 0.000 0.473 14 E N 2.160 122.356 120.200 -0.007 0.000 2.308 14 E HA 0.425 4.771 4.350 -0.006 0.000 0.275 14 E C -0.712 175.936 176.600 0.080 0.000 0.890 14 E CA -0.891 55.526 56.400 0.029 0.000 0.754 14 E CB 1.294 30.998 29.700 0.006 0.000 1.207 14 E HN 0.677 nan 8.360 nan 0.000 0.426 15 N N 1.144 119.899 118.700 0.091 0.000 2.714 15 N HA -0.238 4.498 4.740 -0.006 0.000 0.250 15 N C 0.115 175.740 175.510 0.191 0.000 1.117 15 N CA 0.663 53.777 53.050 0.107 0.000 0.719 15 N CB -1.103 37.433 38.487 0.082 0.000 1.081 15 N HN 0.505 nan 8.380 nan 0.000 0.557 16 F N 1.068 121.035 119.950 0.029 0.000 2.293 16 F HA 0.028 4.550 4.527 -0.009 0.000 0.297 16 F C 2.072 177.914 175.800 0.069 0.000 1.089 16 F CA 1.298 59.338 58.000 0.066 0.000 1.377 16 F CB -0.158 38.852 39.000 0.018 0.000 1.051 16 F HN 0.042 nan 8.300 nan 0.000 0.511 17 D N 0.129 120.478 120.400 -0.085 0.000 2.097 17 D HA -0.204 4.432 4.640 -0.006 0.000 0.195 17 D C 1.767 177.977 176.300 -0.149 0.000 0.989 17 D CA 1.878 55.755 54.000 -0.204 0.000 0.827 17 D CB -0.152 40.572 40.800 -0.127 0.000 0.966 17 D HN 0.206 nan 8.370 nan 0.000 0.456 18 D N -0.877 119.501 120.400 -0.037 0.000 2.117 18 D HA -0.195 4.441 4.640 -0.006 0.000 0.197 18 D C 1.795 178.103 176.300 0.013 0.000 0.987 18 D CA 0.773 54.771 54.000 -0.003 0.000 0.829 18 D CB -0.624 40.200 40.800 0.041 0.000 0.961 18 D HN 0.373 nan 8.370 nan 0.000 0.460 19 Y N 1.204 121.468 120.300 -0.059 0.000 2.128 19 Y HA -0.170 4.373 4.550 -0.012 0.000 0.284 19 Y C 2.323 178.167 175.900 -0.092 0.000 1.154 19 Y CA 1.475 59.557 58.100 -0.029 0.000 1.149 19 Y CB -0.353 38.143 38.460 0.060 0.000 0.976 19 Y HN -0.137 nan 8.280 nan 0.000 0.505 20 M N -0.048 119.333 119.600 -0.364 0.000 2.229 20 M HA -0.206 4.270 4.480 -0.006 0.000 0.264 20 M C 2.303 178.418 176.300 -0.307 0.000 1.063 20 M CA 1.688 56.709 55.300 -0.465 0.000 1.114 20 M CB -0.336 31.935 32.600 -0.547 0.000 1.387 20 M HN 0.205 nan 8.290 nan 0.000 0.420 21 K N 0.269 120.540 120.400 -0.214 0.000 2.148 21 K HA -0.152 4.164 4.320 -0.006 0.000 0.204 21 K C 1.734 178.275 176.600 -0.099 0.000 1.050 21 K CA 1.045 57.258 56.287 -0.123 0.000 0.942 21 K CB 0.190 32.646 32.500 -0.074 0.000 0.724 21 K HN 0.185 nan 8.250 nan 0.000 0.446 22 E N 0.176 120.302 120.200 -0.124 0.000 2.216 22 E HA -0.074 4.272 4.350 -0.006 0.000 0.192 22 E C 1.827 178.382 176.600 -0.075 0.000 0.988 22 E CA 0.556 56.908 56.400 -0.080 0.000 0.834 22 E CB 0.298 29.967 29.700 -0.052 0.000 0.772 22 E HN 0.094 nan 8.360 nan 0.000 0.479 23 V N -0.330 119.485 119.914 -0.166 0.000 2.951 23 V HA 0.004 4.120 4.120 -0.006 0.000 0.255 23 V C 1.537 177.658 176.094 0.045 0.000 1.088 23 V CA 1.262 63.526 62.300 -0.059 0.000 1.109 23 V CB 0.040 31.677 31.823 -0.310 0.000 0.724 23 V HN 0.458 nan 8.190 nan 0.000 0.471 24 G N -0.230 108.554 108.800 -0.027 0.000 2.148 24 G HA2 -0.193 3.763 3.960 -0.006 0.000 0.203 24 G HA3 -0.193 3.763 3.960 -0.006 0.000 0.203 24 G C 0.123 175.011 174.900 -0.020 0.000 0.993 24 G CA -0.060 45.045 45.100 0.008 0.000 0.661 24 G HN 0.354 nan 8.290 nan 0.000 0.518 25 V N 1.157 121.025 119.914 -0.076 0.000 2.673 25 V HA 0.496 4.613 4.120 -0.006 0.000 0.303 25 V C 1.615 177.678 176.094 -0.052 0.000 1.046 25 V CA 0.464 62.716 62.300 -0.079 0.000 1.126 25 V CB 0.963 32.696 31.823 -0.149 0.000 0.934 25 V HN 0.755 nan 8.190 nan 0.000 0.487 26 G N 1.978 110.770 108.800 -0.014 0.000 2.539 26 G HA2 0.280 4.237 3.960 -0.006 0.000 0.258 26 G HA3 0.280 4.237 3.960 -0.006 0.000 0.258 26 G C 0.294 175.219 174.900 0.042 0.000 1.202 26 G CA -0.322 44.799 45.100 0.035 0.000 0.851 26 G HN 0.674 nan 8.290 nan 0.000 0.556 27 F N 2.026 121.952 119.950 -0.039 0.000 2.043 27 F HA -0.160 4.363 4.527 -0.006 0.000 0.297 27 F C 2.732 178.506 175.800 -0.045 0.000 1.121 27 F CA 2.627 60.600 58.000 -0.045 0.000 1.199 27 F CB -0.148 38.833 39.000 -0.031 0.000 0.968 27 F HN 0.424 nan 8.300 nan 0.000 0.478 28 A N -0.647 122.305 122.820 0.219 0.000 1.883 28 A HA -0.222 4.095 4.320 -0.006 0.000 0.217 28 A C 2.168 179.739 177.584 -0.023 0.000 1.186 28 A CA 2.458 54.563 52.037 0.113 0.000 0.624 28 A CB -1.490 17.590 19.000 0.133 0.000 0.822 28 A HN 0.475 nan 8.150 nan 0.000 0.444 29 T N -0.753 113.788 114.554 -0.021 0.000 2.788 29 T HA -0.125 4.221 4.350 -0.006 0.000 0.268 29 T C 2.059 176.623 174.700 -0.226 0.000 1.044 29 T CA 1.556 63.627 62.100 -0.050 0.000 1.139 29 T CB -0.214 68.669 68.868 0.026 0.000 0.867 29 T HN 0.500 nan 8.240 nan 0.000 0.454 30 R N 1.012 121.354 120.500 -0.264 0.000 2.105 30 R HA -0.085 4.252 4.340 -0.006 0.000 0.239 30 R C 2.975 179.062 176.300 -0.355 0.000 1.135 30 R CA 1.827 57.709 56.100 -0.364 0.000 0.967 30 R CB -0.340 29.725 30.300 -0.392 0.000 0.861 30 R HN 0.424 nan 8.270 nan 0.000 0.442 31 K N 0.330 120.527 120.400 -0.337 0.000 2.026 31 K HA -0.092 4.224 4.320 -0.006 0.000 0.208 31 K C 1.999 178.493 176.600 -0.176 0.000 1.048 31 K CA 1.929 58.066 56.287 -0.250 0.000 0.929 31 K CB -1.004 nan 32.500 nan 0.000 0.713 31 K HN 0.077 nan 8.250 nan 0.000 0.439 32 V N 0.590 120.398 119.914 -0.177 0.000 2.453 32 V HA -0.079 4.037 4.120 -0.006 0.000 0.247 32 V C 2.882 178.804 176.094 -0.287 0.000 1.048 32 V CA 1.628 63.848 62.300 -0.134 0.000 1.049 32 V CB -0.535 31.282 31.823 -0.010 0.000 0.672 32 V HN 0.658 nan 8.190 nan 0.000 0.457 33 A N 0.716 123.183 122.820 -0.588 0.000 1.929 33 A HA 0.024 4.340 4.320 -0.006 0.000 0.216 33 A C 2.354 179.858 177.584 -0.133 0.000 1.176 33 A CA 1.583 53.180 52.037 -0.732 0.000 0.628 33 A CB -0.999 17.444 19.000 -0.928 0.000 0.816 33 A HN 0.514 nan 8.150 nan 0.000 0.444 34 G N -1.158 107.587 108.800 -0.093 0.000 2.484 34 G HA2 -0.051 3.905 3.960 -0.006 0.000 0.218 34 G HA3 -0.051 3.905 3.960 -0.006 0.000 0.218 34 G C 1.351 176.282 174.900 0.050 0.000 1.130 34 G CA 0.807 45.956 45.100 0.081 0.000 0.784 34 G HN 0.466 nan 8.290 nan 0.000 0.543 35 M N 0.536 120.131 119.600 -0.008 0.000 2.371 35 M HA 0.307 4.783 4.480 -0.006 0.000 0.246 35 M C 2.379 178.688 176.300 0.015 0.000 1.103 35 M CA 0.056 55.356 55.300 0.000 0.000 1.010 35 M CB 0.776 33.370 32.600 -0.009 0.000 1.457 35 M HN 0.269 nan 8.290 nan 0.000 0.486 36 A N 1.303 124.140 122.820 0.029 0.000 2.021 36 A HA -0.025 4.291 4.320 -0.006 0.000 0.216 36 A C 0.905 178.519 177.584 0.050 0.000 1.163 36 A CA 0.407 52.481 52.037 0.062 0.000 0.676 36 A CB -0.238 18.836 19.000 0.123 0.000 0.818 36 A HN 0.607 nan 8.150 nan 0.000 0.453 37 K N -0.385 120.022 120.400 0.012 0.000 4.838 37 K HA -0.144 4.172 4.320 -0.006 0.000 0.300 37 K C -2.568 174.059 176.600 0.045 0.000 0.861 37 K CA 0.590 56.870 56.287 -0.012 0.000 0.929 37 K CB -1.926 30.559 32.500 -0.024 0.000 1.772 37 K HN 0.423 nan 8.250 nan 0.000 0.422 38 P HA 0.116 nan 4.420 nan 0.000 0.276 38 P C -0.827 176.612 177.300 0.232 0.000 1.244 38 P CA -0.376 62.819 63.100 0.159 0.000 0.801 38 P CB 0.670 32.484 31.700 0.190 0.000 1.006 39 N N 0.614 119.432 118.700 0.196 0.000 2.473 39 N HA 0.443 5.179 4.740 -0.006 0.000 0.291 39 N C -0.255 175.369 175.510 0.189 0.000 1.083 39 N CA -0.334 52.847 53.050 0.219 0.000 0.951 39 N CB 0.854 39.424 38.487 0.139 0.000 1.164 39 N HN 0.422 nan 8.380 nan 0.000 0.480 40 M N 3.149 122.860 119.600 0.185 0.000 2.181 40 M HA 0.484 4.960 4.480 -0.006 0.000 0.323 40 M C -1.701 174.708 176.300 0.182 0.000 1.004 40 M CA -0.578 54.764 55.300 0.070 0.000 0.941 40 M CB 0.719 33.174 32.600 -0.242 0.000 1.579 40 M HN 0.466 nan 8.290 nan 0.000 0.427 41 I N 6.482 127.129 120.570 0.129 0.000 2.382 41 I HA 0.422 4.588 4.170 -0.006 0.000 0.285 41 I C -0.758 175.434 176.117 0.126 0.000 1.007 41 I CA -0.425 60.954 61.300 0.131 0.000 1.142 41 I CB 1.407 39.449 38.000 0.069 0.000 1.289 41 I HN 0.623 nan 8.210 nan 0.000 0.453 42 I N 5.744 126.424 120.570 0.185 0.000 2.412 42 I HA 0.518 4.685 4.170 -0.006 0.000 0.296 42 I C 0.004 176.186 176.117 0.109 0.000 0.987 42 I CA -0.136 61.257 61.300 0.154 0.000 1.180 42 I CB 1.870 40.009 38.000 0.232 0.000 1.340 42 I HN 0.662 nan 8.210 nan 0.000 0.455 43 S N 4.696 120.425 115.700 0.048 0.000 2.607 43 S HA 0.827 5.293 4.470 -0.006 0.000 0.273 43 S C -1.082 173.497 174.600 -0.035 0.000 1.148 43 S CA -0.785 57.423 58.200 0.014 0.000 0.833 43 S CB 2.323 65.522 63.200 -0.002 0.000 1.130 43 S HN 0.263 nan 8.310 nan 0.000 0.470 44 V N 1.145 121.036 119.914 -0.037 0.000 2.760 44 V HA 0.611 4.727 4.120 -0.006 0.000 0.309 44 V C -0.900 175.158 176.094 -0.061 0.000 1.077 44 V CA -0.662 61.596 62.300 -0.071 0.000 0.910 44 V CB 1.746 33.541 31.823 -0.046 0.000 1.008 44 V HN 1.035 nan 8.190 nan 0.000 0.424 45 N N 2.628 121.279 118.700 -0.082 0.000 2.577 45 N HA 0.554 5.290 4.740 -0.006 0.000 0.275 45 N C 0.388 175.857 175.510 -0.069 0.000 1.091 45 N CA 0.530 53.542 53.050 -0.063 0.000 0.843 45 N CB 1.396 39.847 38.487 -0.060 0.000 1.295 45 N HN 1.140 nan 8.380 nan 0.000 0.530 46 G N 3.236 112.004 108.800 -0.053 0.000 2.556 46 G HA2 -0.397 3.559 3.960 -0.006 0.000 0.283 46 G HA3 -0.397 3.559 3.960 -0.006 0.000 0.283 46 G C 0.490 175.353 174.900 -0.063 0.000 1.177 46 G CA 0.696 45.766 45.100 -0.049 0.000 0.978 46 G HN 0.714 nan 8.290 nan 0.000 0.554 47 D N 0.345 120.705 120.400 -0.066 0.000 2.363 47 D HA 0.249 4.885 4.640 -0.006 0.000 0.220 47 D C 1.133 177.348 176.300 -0.140 0.000 0.994 47 D CA 0.415 54.368 54.000 -0.079 0.000 0.890 47 D CB 0.059 40.827 40.800 -0.053 0.000 0.906 47 D HN 0.448 nan 8.370 nan 0.000 0.530 48 L N 1.267 122.394 121.223 -0.161 0.000 2.276 48 L HA 0.303 4.639 4.340 -0.006 0.000 0.286 48 L C -0.669 176.002 176.870 -0.332 0.000 1.061 48 L CA -0.604 54.087 54.840 -0.249 0.000 0.807 48 L CB 1.643 43.591 42.059 -0.185 0.000 1.177 48 L HN -0.184 nan 8.230 nan 0.000 0.429 49 V N 3.517 123.066 119.914 -0.608 0.000 2.513 49 V HA 0.615 4.731 4.120 -0.006 0.000 0.299 49 V C 0.007 175.702 176.094 -0.665 0.000 1.035 49 V CA -0.576 61.313 62.300 -0.684 0.000 0.889 49 V CB 1.847 33.061 31.823 -1.014 0.000 0.988 49 V HN 0.791 nan 8.190 nan 0.000 0.440 50 T N 5.472 119.849 114.554 -0.294 0.000 2.841 50 T HA 0.659 5.005 4.350 -0.006 0.000 0.285 50 T C -0.533 174.174 174.700 0.011 0.000 0.991 50 T CA -0.165 61.866 62.100 -0.116 0.000 0.966 50 T CB 1.105 69.923 68.868 -0.082 0.000 0.962 50 T HN 0.418 nan 8.240 nan 0.000 0.438 51 I N 3.078 123.709 120.570 0.102 0.000 2.382 51 I HA 0.472 4.638 4.170 -0.006 0.000 0.286 51 I C 0.218 176.377 176.117 0.070 0.000 1.002 51 I CA -0.705 60.654 61.300 0.099 0.000 1.135 51 I CB 1.537 39.613 38.000 0.126 0.000 1.288 51 I HN 0.253 nan 8.210 nan 0.000 0.448 52 R N 3.451 123.983 120.500 0.054 0.000 2.532 52 R HA 0.625 4.961 4.340 -0.006 0.000 0.295 52 R C -0.718 175.611 176.300 0.048 0.000 0.968 52 R CA -0.332 55.796 56.100 0.046 0.000 0.916 52 R CB 2.013 32.337 30.300 0.040 0.000 1.124 52 R HN 0.584 nan 8.270 nan 0.000 0.463 53 S N 1.801 117.531 115.700 0.050 0.000 2.521 53 S HA 0.399 4.866 4.470 -0.006 0.000 0.295 53 S C -1.478 173.163 174.600 0.068 0.000 1.098 53 S CA -0.708 57.532 58.200 0.066 0.000 0.999 53 S CB 1.090 64.335 63.200 0.074 0.000 1.034 53 S HN 0.569 nan 8.310 nan 0.000 0.483 54 E N 1.999 122.250 120.200 0.085 0.000 2.263 54 E HA 0.585 4.931 4.350 -0.006 0.000 0.268 54 E C -1.152 175.503 176.600 0.092 0.000 0.884 54 E CA -0.685 55.758 56.400 0.072 0.000 0.766 54 E CB 1.993 31.728 29.700 0.058 0.000 1.196 54 E HN 0.680 nan 8.360 nan 0.000 0.416 55 S N -0.003 115.750 115.700 0.088 0.000 2.703 55 S HA 0.247 4.714 4.470 -0.006 0.000 0.273 55 S C 0.809 175.464 174.600 0.092 0.000 1.178 55 S CA -0.272 57.991 58.200 0.106 0.000 0.838 55 S CB 0.908 64.203 63.200 0.157 0.000 1.178 55 S HN 0.405 nan 8.310 nan 0.000 0.494 56 T N -0.402 114.217 114.554 0.107 0.000 2.915 56 T HA 0.004 4.351 4.350 -0.006 0.000 0.269 56 T C 1.435 176.219 174.700 0.139 0.000 1.071 56 T CA 1.341 63.500 62.100 0.098 0.000 1.132 56 T CB -0.690 68.233 68.868 0.091 0.000 0.878 56 T HN 0.545 nan 8.240 nan 0.000 0.479 57 F N 2.065 122.038 119.950 0.039 0.000 2.039 57 F HA 0.312 4.834 4.527 -0.008 0.000 0.294 57 F C 0.772 176.594 175.800 0.037 0.000 1.130 57 F CA 0.636 58.660 58.000 0.040 0.000 1.189 57 F CB -0.004 39.030 39.000 0.056 0.000 0.983 57 F HN -0.013 nan 8.300 nan 0.000 0.471 58 K N -0.018 120.221 120.400 -0.269 0.000 2.568 58 K HA 0.208 4.524 4.320 -0.006 0.000 0.273 58 K C -1.692 174.845 176.600 -0.103 0.000 0.951 58 K CA -0.817 55.269 56.287 -0.334 0.000 0.854 58 K CB 1.579 33.702 32.500 -0.629 0.000 1.424 58 K HN -0.066 nan 8.250 nan 0.000 0.427 59 N N 1.976 120.626 118.700 -0.083 0.000 2.444 59 N HA 0.250 4.987 4.740 -0.006 0.000 0.262 59 N C -0.693 174.798 175.510 -0.031 0.000 0.974 59 N CA -0.190 52.843 53.050 -0.028 0.000 0.933 59 N CB 1.758 40.235 38.487 -0.016 0.000 1.137 59 N HN 0.636 nan 8.380 nan 0.000 0.498 60 T N -1.377 113.174 114.554 -0.005 0.000 2.926 60 T HA 0.644 4.990 4.350 -0.006 0.000 0.289 60 T C -0.536 174.178 174.700 0.024 0.000 1.054 60 T CA -0.838 61.265 62.100 0.005 0.000 1.015 60 T CB 2.689 71.566 68.868 0.014 0.000 1.167 60 T HN 0.410 nan 8.240 nan 0.000 0.526 61 E N 0.666 120.885 120.200 0.032 0.000 2.343 61 E HA 0.484 4.831 4.350 -0.006 0.000 0.286 61 E C -1.383 175.253 176.600 0.060 0.000 0.915 61 E CA -0.924 55.500 56.400 0.040 0.000 0.784 61 E CB 1.569 31.283 29.700 0.023 0.000 1.251 61 E HN 0.852 nan 8.360 nan 0.000 0.407 62 I N 0.192 120.815 120.570 0.089 0.000 2.530 62 I HA 0.701 4.867 4.170 -0.006 0.000 0.297 62 I C -0.626 175.545 176.117 0.090 0.000 1.011 62 I CA -0.675 60.697 61.300 0.120 0.000 1.107 62 I CB 2.208 40.332 38.000 0.207 0.000 1.285 62 I HN 0.200 nan 8.210 nan 0.000 0.436 63 S N 5.238 120.929 115.700 -0.013 0.000 2.521 63 S HA 0.883 5.349 4.470 -0.006 0.000 0.295 63 S C -0.884 173.555 174.600 -0.269 0.000 1.098 63 S CA -0.534 57.584 58.200 -0.136 0.000 0.999 63 S CB 1.525 64.652 63.200 -0.122 0.000 1.034 63 S HN 0.685 nan 8.310 nan 0.000 0.483 64 F N -0.199 119.484 119.950 -0.445 0.000 2.744 64 F HA 0.608 5.134 4.527 -0.001 0.000 0.311 64 F C -1.646 173.984 175.800 -0.284 0.000 1.144 64 F CA -1.225 56.416 58.000 -0.598 0.000 0.938 64 F CB 0.947 39.272 39.000 -1.124 0.000 1.292 64 F HN 0.246 nan 8.300 nan 0.000 0.444 65 K N 2.723 123.109 120.400 -0.024 0.000 2.138 65 K HA 0.559 4.875 4.320 -0.006 0.000 0.263 65 K C -0.771 175.975 176.600 0.243 0.000 0.965 65 K CA -0.912 55.379 56.287 0.007 0.000 0.868 65 K CB 2.305 34.806 32.500 0.002 0.000 1.083 65 K HN 0.679 nan 8.250 nan 0.000 0.443 66 L N 1.565 122.904 121.223 0.194 0.000 2.578 66 L HA -0.088 4.249 4.340 -0.006 0.000 0.279 66 L C 1.348 178.308 176.870 0.150 0.000 1.227 66 L CA 0.999 55.970 54.840 0.218 0.000 0.900 66 L CB -0.226 41.911 42.059 0.131 0.000 1.144 66 L HN 1.119 nan 8.230 nan 0.000 0.496 67 G N 2.663 111.549 108.800 0.144 0.000 2.148 67 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.254 67 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.254 67 G C -0.131 174.834 174.900 0.108 0.000 0.981 67 G CA 0.014 45.174 45.100 0.099 0.000 0.670 67 G HN 0.434 nan 8.290 nan 0.000 0.528 68 V N 0.701 120.712 119.914 0.161 0.000 2.407 68 V HA 0.426 4.543 4.120 -0.006 0.000 0.291 68 V C 0.566 176.810 176.094 0.251 0.000 1.018 68 V CA -1.050 61.348 62.300 0.163 0.000 0.842 68 V CB 1.777 33.685 31.823 0.141 0.000 0.996 68 V HN 0.411 nan 8.190 nan 0.000 0.426 69 E N 3.905 124.204 120.200 0.165 0.000 2.442 69 E HA 0.265 4.611 4.350 -0.006 0.000 0.262 69 E C -1.090 175.655 176.600 0.242 0.000 1.004 69 E CA 0.197 56.673 56.400 0.126 0.000 0.928 69 E CB 0.538 30.263 29.700 0.040 0.000 0.937 69 E HN 0.574 nan 8.360 nan 0.000 0.446 70 F N 0.871 120.834 119.950 0.023 0.000 2.645 70 F HA 0.427 4.952 4.527 -0.003 0.000 0.310 70 F C -0.929 174.882 175.800 0.018 0.000 1.102 70 F CA -1.383 56.636 58.000 0.030 0.000 0.952 70 F CB 0.923 39.957 39.000 0.056 0.000 1.326 70 F HN 0.111 nan 8.300 nan 0.000 0.456 71 D N 1.640 122.113 120.400 0.121 0.000 2.302 71 D HA 0.268 4.904 4.640 -0.006 0.000 0.248 71 D C -0.953 175.402 176.300 0.092 0.000 1.094 71 D CA 0.165 54.182 54.000 0.029 0.000 0.897 71 D CB 1.905 42.742 40.800 0.060 0.000 1.200 71 D HN 0.770 nan 8.370 nan 0.000 0.429 72 E N 1.832 122.026 120.200 -0.010 0.000 2.304 72 E HA 0.219 4.565 4.350 -0.006 0.000 0.277 72 E C -1.231 175.357 176.600 -0.021 0.000 0.898 72 E CA -0.686 55.733 56.400 0.031 0.000 0.764 72 E CB 1.459 31.148 29.700 -0.019 0.000 1.216 72 E HN 0.186 nan 8.360 nan 0.000 0.419 73 I N 4.548 125.117 120.570 -0.002 0.000 2.291 73 I HA 0.103 4.269 4.170 -0.006 0.000 0.290 73 I C 1.137 177.229 176.117 -0.041 0.000 1.050 73 I CA -0.234 61.046 61.300 -0.035 0.000 1.245 73 I CB 0.144 38.132 38.000 -0.020 0.000 1.405 73 I HN 0.588 nan 8.210 nan 0.000 0.478 74 T N 2.496 117.000 114.554 -0.083 0.000 2.701 74 T HA 0.297 4.643 4.350 -0.006 0.000 0.303 74 T C 1.482 176.159 174.700 -0.037 0.000 1.030 74 T CA 0.038 62.098 62.100 -0.067 0.000 1.010 74 T CB 1.016 69.805 68.868 -0.131 0.000 1.007 74 T HN 0.592 nan 8.240 nan 0.000 0.532 75 A N 0.936 123.763 122.820 0.013 0.000 2.024 75 A HA -0.066 4.250 4.320 -0.006 0.000 0.220 75 A C 1.851 179.462 177.584 0.046 0.000 1.164 75 A CA 1.594 53.645 52.037 0.023 0.000 0.643 75 A CB -0.772 18.330 19.000 0.170 0.000 0.806 75 A HN 0.976 nan 8.150 nan 0.000 0.451 76 D N -2.174 118.272 120.400 0.076 0.000 2.368 76 D HA 0.138 4.774 4.640 -0.006 0.000 0.218 76 D C -0.371 175.921 176.300 -0.014 0.000 1.112 76 D CA 0.481 54.528 54.000 0.080 0.000 0.834 76 D CB -0.379 40.456 40.800 0.058 0.000 0.953 76 D HN 0.327 nan 8.370 nan 0.000 0.505 77 D N 0.174 120.545 120.400 -0.047 0.000 3.041 77 D HA -0.150 4.486 4.640 -0.006 0.000 0.220 77 D C -0.396 175.846 176.300 -0.097 0.000 1.157 77 D CA 0.430 54.393 54.000 -0.061 0.000 0.876 77 D CB -0.839 39.942 40.800 -0.032 0.000 1.107 77 D HN 0.297 nan 8.370 nan 0.000 0.422 78 R N 0.898 121.287 120.500 -0.184 0.000 2.491 78 R HA 0.229 4.565 4.340 -0.006 0.000 0.283 78 R C 0.494 176.667 176.300 -0.211 0.000 1.072 78 R CA 0.026 55.949 56.100 -0.294 0.000 1.048 78 R CB 0.725 30.619 30.300 -0.677 0.000 0.983 78 R HN 0.041 nan 8.270 nan 0.000 0.450 79 K N 3.381 123.701 120.400 -0.133 0.000 2.263 79 K HA 0.280 4.596 4.320 -0.006 0.000 0.272 79 K C -0.709 175.864 176.600 -0.046 0.000 1.033 79 K CA -0.569 55.677 56.287 -0.069 0.000 0.884 79 K CB 0.904 33.396 32.500 -0.013 0.000 1.107 79 K HN 0.445 nan 8.250 nan 0.000 0.460 80 V N 0.478 120.348 119.914 -0.073 0.000 3.102 80 V HA 0.618 4.735 4.120 -0.006 0.000 0.312 80 V C -1.223 174.828 176.094 -0.073 0.000 1.135 80 V CA -1.124 61.159 62.300 -0.029 0.000 1.022 80 V CB 1.943 33.702 31.823 -0.107 0.000 1.056 80 V HN 0.543 nan 8.190 nan 0.000 0.436 81 K N 1.782 122.150 120.400 -0.054 0.000 2.185 81 K HA 0.702 5.018 4.320 -0.006 0.000 0.269 81 K C -0.672 175.782 176.600 -0.243 0.000 0.987 81 K CA -0.110 56.090 56.287 -0.144 0.000 0.865 81 K CB 1.699 34.160 32.500 -0.065 0.000 1.090 81 K HN 0.847 nan 8.250 nan 0.000 0.450 82 S N 2.098 117.482 115.700 -0.527 0.000 2.521 82 S HA 0.602 5.068 4.470 -0.006 0.000 0.295 82 S C -1.251 172.988 174.600 -0.602 0.000 1.098 82 S CA -0.723 57.083 58.200 -0.657 0.000 0.999 82 S CB 1.153 63.720 63.200 -1.056 0.000 1.034 82 S HN 0.507 nan 8.310 nan 0.000 0.483 83 I N 4.037 124.447 120.570 -0.266 0.000 2.533 83 I HA 0.618 4.784 4.170 -0.006 0.000 0.290 83 I C -1.656 174.427 176.117 -0.057 0.000 1.056 83 I CA -0.602 60.653 61.300 -0.075 0.000 1.057 83 I CB 1.204 39.185 38.000 -0.032 0.000 1.240 83 I HN 0.622 nan 8.210 nan 0.000 0.423 84 I N 6.979 127.540 120.570 -0.014 0.000 2.466 84 I HA 0.558 4.724 4.170 -0.006 0.000 0.289 84 I C -0.368 175.755 176.117 0.011 0.000 1.026 84 I CA -0.379 60.862 61.300 -0.098 0.000 1.078 84 I CB 2.175 39.926 38.000 -0.415 0.000 1.249 84 I HN 0.691 nan 8.210 nan 0.000 0.429 85 T N 3.024 117.575 114.554 -0.005 0.000 2.864 85 T HA 0.642 4.988 4.350 -0.006 0.000 0.289 85 T C -1.099 173.605 174.700 0.006 0.000 1.082 85 T CA -0.818 61.297 62.100 0.025 0.000 1.009 85 T CB 2.085 70.965 68.868 0.019 0.000 1.234 85 T HN 0.220 nan 8.240 nan 0.000 0.526 86 L N 2.340 123.578 121.223 0.026 0.000 2.294 86 L HA 0.689 5.025 4.340 -0.006 0.000 0.283 86 L C -1.226 175.666 176.870 0.037 0.000 1.015 86 L CA -0.196 54.662 54.840 0.031 0.000 0.831 86 L CB 0.624 42.717 42.059 0.056 0.000 1.217 86 L HN 0.916 nan 8.230 nan 0.000 0.420 87 D N 3.493 123.913 120.400 0.033 0.000 2.616 87 D HA 0.461 5.097 4.640 -0.006 0.000 0.238 87 D C 0.735 177.056 176.300 0.036 0.000 1.354 87 D CA 0.357 54.374 54.000 0.029 0.000 0.970 87 D CB 1.496 42.305 40.800 0.014 0.000 1.369 87 D HN 0.735 nan 8.370 nan 0.000 0.585 88 G N 2.553 111.376 108.800 0.038 0.000 2.258 88 G HA2 -0.045 3.911 3.960 -0.006 0.000 0.274 88 G HA3 -0.045 3.911 3.960 -0.006 0.000 0.274 88 G C 1.161 176.096 174.900 0.060 0.000 1.021 88 G CA 0.977 46.101 45.100 0.040 0.000 0.798 88 G HN 1.729 nan 8.290 nan 0.000 0.507 89 G N -2.201 106.648 108.800 0.081 0.000 2.184 89 G HA2 0.151 4.108 3.960 -0.006 0.000 0.264 89 G HA3 0.151 4.108 3.960 -0.006 0.000 0.264 89 G C 0.761 175.797 174.900 0.228 0.000 0.975 89 G CA 1.341 46.519 45.100 0.130 0.000 0.642 89 G HN 2.325 nan 8.290 nan 0.000 0.536 90 A N -0.177 122.736 122.820 0.155 0.000 2.295 90 A HA 0.811 5.127 4.320 -0.006 0.000 0.318 90 A C 0.285 177.858 177.584 -0.018 0.000 1.134 90 A CA -0.543 51.583 52.037 0.147 0.000 0.827 90 A CB 0.807 19.848 19.000 0.068 0.000 1.136 90 A HN 0.735 nan 8.150 nan 0.000 0.493 91 L N 2.104 123.172 121.223 -0.257 0.000 2.278 91 L HA 0.342 4.678 4.340 -0.006 0.000 0.287 91 L C -0.855 175.906 176.870 -0.181 0.000 1.072 91 L CA -0.399 54.255 54.840 -0.310 0.000 0.819 91 L CB 1.027 42.753 42.059 -0.555 0.000 1.176 91 L HN 0.408 nan 8.230 nan 0.000 0.435 92 V N 4.204 124.051 119.914 -0.112 0.000 2.384 92 V HA 0.289 4.406 4.120 -0.006 0.000 0.287 92 V C -0.101 175.939 176.094 -0.089 0.000 1.020 92 V CA -0.570 61.682 62.300 -0.079 0.000 0.850 92 V CB 1.567 33.365 31.823 -0.041 0.000 0.987 92 V HN 0.735 nan 8.190 nan 0.000 0.436 93 Q N 4.016 123.758 119.800 -0.096 0.000 2.322 93 Q HA 0.649 4.986 4.340 -0.006 0.000 0.265 93 Q C -1.598 174.367 176.000 -0.058 0.000 0.985 93 Q CA -0.468 55.272 55.803 -0.104 0.000 0.849 93 Q CB 2.067 30.729 28.738 -0.128 0.000 1.274 93 Q HN 0.587 nan 8.270 nan 0.000 0.449 94 V N 4.598 124.479 119.914 -0.056 0.000 2.398 94 V HA 0.309 4.426 4.120 -0.006 0.000 0.286 94 V C -0.542 175.535 176.094 -0.028 0.000 1.026 94 V CA -0.591 61.698 62.300 -0.018 0.000 0.868 94 V CB 1.562 33.377 31.823 -0.012 0.000 0.982 94 V HN 0.820 nan 8.190 nan 0.000 0.443 95 Q N 4.143 123.972 119.800 0.048 0.000 2.322 95 Q HA 0.569 4.905 4.340 -0.006 0.000 0.265 95 Q C -0.982 175.176 176.000 0.263 0.000 0.985 95 Q CA -0.603 55.249 55.803 0.083 0.000 0.849 95 Q CB 2.540 31.310 28.738 0.053 0.000 1.274 95 Q HN 0.583 nan 8.270 nan 0.000 0.449 96 K N 2.515 123.044 120.400 0.215 0.000 2.270 96 K HA 0.644 4.960 4.320 -0.006 0.000 0.255 96 K C -1.391 175.431 176.600 0.369 0.000 0.936 96 K CA -0.653 55.765 56.287 0.219 0.000 0.809 96 K CB 1.566 34.096 32.500 0.051 0.000 1.131 96 K HN 0.650 nan 8.250 nan 0.000 0.427 97 W N 0.872 122.145 121.300 -0.046 0.000 3.419 97 W HA 0.253 4.911 4.660 -0.004 0.000 0.298 97 W C -1.417 175.083 176.519 -0.032 0.000 1.260 97 W CA -0.858 56.463 57.345 -0.040 0.000 1.199 97 W CB 0.463 29.899 29.460 -0.039 0.000 1.349 97 W HN 0.545 nan 8.180 nan 0.000 0.557 98 D N 2.317 122.654 120.400 -0.105 0.000 2.702 98 D HA -0.103 4.533 4.640 -0.006 0.000 0.233 98 D C 1.516 177.645 176.300 -0.284 0.000 1.164 98 D CA 2.894 56.786 54.000 -0.180 0.000 0.638 98 D CB -1.342 39.376 40.800 -0.137 0.000 1.041 98 D HN 1.719 nan 8.370 nan 0.000 0.422 99 G N -1.236 107.421 108.800 -0.238 0.000 2.328 99 G HA2 -0.420 3.537 3.960 -0.006 0.000 0.256 99 G HA3 -0.420 3.537 3.960 -0.006 0.000 0.256 99 G C 0.561 175.269 174.900 -0.320 0.000 1.014 99 G CA 0.924 45.889 45.100 -0.225 0.000 0.620 99 G HN 0.570 nan 8.290 nan 0.000 0.530 100 K N 0.596 120.650 120.400 -0.577 0.000 2.117 100 K HA 0.653 4.969 4.320 -0.006 0.000 0.240 100 K C 0.385 176.611 176.600 -0.624 0.000 1.031 100 K CA 0.273 56.130 56.287 -0.718 0.000 0.909 100 K CB 1.247 33.017 32.500 -1.217 0.000 1.097 100 K HN 0.701 nan 8.250 nan 0.000 0.492 101 S N -0.737 114.716 115.700 -0.412 0.000 2.537 101 S HA 0.425 4.891 4.470 -0.006 0.000 0.271 101 S C -1.062 173.600 174.600 0.104 0.000 1.148 101 S CA -0.860 57.294 58.200 -0.076 0.000 0.868 101 S CB 1.990 65.166 63.200 -0.040 0.000 1.115 101 S HN 0.554 nan 8.310 nan 0.000 0.461 102 T N 0.866 115.585 114.554 0.275 0.000 2.896 102 T HA 0.780 5.126 4.350 -0.006 0.000 0.297 102 T C -1.432 173.378 174.700 0.182 0.000 1.108 102 T CA -0.274 61.989 62.100 0.271 0.000 1.004 102 T CB 1.955 71.068 68.868 0.408 0.000 1.159 102 T HN 0.828 nan 8.240 nan 0.000 0.499 103 T N 3.312 117.954 114.554 0.147 0.000 2.840 103 T HA 0.590 4.937 4.350 -0.006 0.000 0.287 103 T C -0.686 174.034 174.700 0.033 0.000 0.991 103 T CA -0.363 61.778 62.100 0.068 0.000 0.964 103 T CB 0.570 69.462 68.868 0.040 0.000 0.954 103 T HN 0.478 nan 8.240 nan 0.000 0.438 104 I N 3.129 123.699 120.570 -0.001 0.000 2.354 104 I HA 0.406 4.572 4.170 -0.006 0.000 0.286 104 I C 0.125 176.203 176.117 -0.065 0.000 1.007 104 I CA -0.586 60.687 61.300 -0.045 0.000 1.167 104 I CB 1.289 39.265 38.000 -0.038 0.000 1.320 104 I HN 0.320 nan 8.210 nan 0.000 0.458 105 K N 6.861 127.220 120.400 -0.067 0.000 2.213 105 K HA 0.550 4.867 4.320 -0.006 0.000 0.270 105 K C -0.660 175.895 176.600 -0.075 0.000 1.002 105 K CA -0.617 55.632 56.287 -0.064 0.000 0.868 105 K CB 0.861 33.338 32.500 -0.038 0.000 1.093 105 K HN 0.490 nan 8.250 nan 0.000 0.454 106 R N 4.043 124.483 120.500 -0.101 0.000 2.310 106 R HA 0.259 4.596 4.340 -0.006 0.000 0.324 106 R C -0.894 175.433 176.300 0.045 0.000 0.955 106 R CA -0.743 55.299 56.100 -0.096 0.000 0.830 106 R CB 1.380 31.550 30.300 -0.217 0.000 1.154 106 R HN 0.649 nan 8.270 nan 0.000 0.458 107 K N 1.479 121.942 120.400 0.105 0.000 2.443 107 K HA 0.539 4.855 4.320 -0.006 0.000 0.251 107 K C -0.582 176.057 176.600 0.065 0.000 0.972 107 K CA -1.251 55.140 56.287 0.174 0.000 0.833 107 K CB 1.841 34.385 32.500 0.073 0.000 1.317 107 K HN 0.063 nan 8.250 nan 0.000 0.441 108 R N 1.146 121.634 120.500 -0.020 0.000 2.404 108 R HA 0.316 4.652 4.340 -0.006 0.000 0.291 108 R C -1.008 175.262 176.300 -0.050 0.000 1.025 108 R CA -0.436 55.592 56.100 -0.119 0.000 0.991 108 R CB 0.689 30.850 30.300 -0.232 0.000 1.053 108 R HN 0.864 nan 8.270 nan 0.000 0.479 109 D N 1.214 121.593 120.400 -0.035 0.000 2.319 109 D HA 0.260 4.896 4.640 -0.006 0.000 0.237 109 D C 0.509 176.812 176.300 0.005 0.000 1.353 109 D CA 0.487 54.480 54.000 -0.011 0.000 0.992 109 D CB 0.910 41.707 40.800 -0.005 0.000 1.368 109 D HN 0.658 nan 8.370 nan 0.000 0.564 110 G N 4.677 113.481 108.800 0.006 0.000 2.596 110 G HA2 -0.343 3.613 3.960 -0.006 0.000 0.295 110 G HA3 -0.343 3.613 3.960 -0.006 0.000 0.295 110 G C 0.676 175.600 174.900 0.041 0.000 1.240 110 G CA 0.687 45.798 45.100 0.019 0.000 0.985 110 G HN 0.600 nan 8.290 nan 0.000 0.555 111 D N 0.925 121.362 120.400 0.061 0.000 2.352 111 D HA 0.154 4.790 4.640 -0.006 0.000 0.232 111 D C 0.672 177.088 176.300 0.194 0.000 1.055 111 D CA 0.751 54.817 54.000 0.109 0.000 0.891 111 D CB 0.125 40.973 40.800 0.080 0.000 0.897 111 D HN 0.372 nan 8.370 nan 0.000 0.529 112 K N 0.502 120.982 120.400 0.134 0.000 2.156 112 K HA 0.405 4.721 4.320 -0.006 0.000 0.254 112 K C -0.473 176.120 176.600 -0.012 0.000 0.950 112 K CA -0.917 55.448 56.287 0.130 0.000 0.849 112 K CB 2.447 34.987 32.500 0.067 0.000 1.100 112 K HN 0.121 nan 8.250 nan 0.000 0.434 113 L N 2.548 123.660 121.223 -0.185 0.000 2.264 113 L HA 0.305 4.641 4.340 -0.006 0.000 0.289 113 L C -0.994 175.804 176.870 -0.119 0.000 1.044 113 L CA -0.813 53.774 54.840 -0.421 0.000 0.807 113 L CB 1.068 42.417 42.059 -1.183 0.000 1.192 113 L HN 0.184 nan 8.230 nan 0.000 0.425 114 V N 5.810 125.682 119.914 -0.071 0.000 2.384 114 V HA 0.346 4.462 4.120 -0.006 0.000 0.287 114 V C -0.187 175.896 176.094 -0.019 0.000 1.020 114 V CA -0.613 61.681 62.300 -0.010 0.000 0.850 114 V CB 1.884 33.700 31.823 -0.013 0.000 0.987 114 V HN 0.441 nan 8.190 nan 0.000 0.436 115 V N 4.831 124.748 119.914 0.005 0.000 2.347 115 V HA 0.437 4.554 4.120 -0.006 0.000 0.280 115 V C -0.049 176.008 176.094 -0.063 0.000 1.021 115 V CA -0.582 61.697 62.300 -0.035 0.000 0.847 115 V CB 1.339 33.158 31.823 -0.007 0.000 0.990 115 V HN 0.908 nan 8.190 nan 0.000 0.444 116 E N 3.403 123.556 120.200 -0.077 0.000 2.158 116 E HA 0.516 4.862 4.350 -0.006 0.000 0.271 116 E C -1.257 175.256 176.600 -0.145 0.000 0.911 116 E CA -0.466 55.876 56.400 -0.097 0.000 0.767 116 E CB 1.715 31.380 29.700 -0.059 0.000 1.120 116 E HN 0.681 nan 8.360 nan 0.000 0.405 117 C N 3.235 122.375 119.300 -0.265 0.000 2.345 117 C HA 0.594 5.050 4.460 -0.006 0.000 0.323 117 C C -0.198 174.608 174.990 -0.307 0.000 1.276 117 C CA -0.787 57.971 59.018 -0.433 0.000 1.543 117 C CB 0.364 27.445 27.740 -1.098 0.000 2.211 117 C HN 0.450 nan 8.230 nan 0.000 0.493 118 V N 4.407 124.317 119.914 -0.006 0.000 2.588 118 V HA 0.712 4.828 4.120 -0.006 0.000 0.304 118 V C -0.394 175.863 176.094 0.273 0.000 1.042 118 V CA -0.356 62.024 62.300 0.133 0.000 0.877 118 V CB 1.697 33.559 31.823 0.064 0.000 0.996 118 V HN 0.874 nan 8.190 nan 0.000 0.425 119 M N 4.413 124.179 119.600 0.276 0.000 2.149 119 M HA 0.509 4.985 4.480 -0.006 0.000 0.273 119 M C -0.265 176.099 176.300 0.106 0.000 0.972 119 M CA -0.151 55.267 55.300 0.195 0.000 0.984 119 M CB 1.173 33.882 32.600 0.182 0.000 1.699 119 M HN 0.591 nan 8.290 nan 0.000 0.462 120 K N 4.017 124.453 120.400 0.059 0.000 3.156 120 K HA -0.229 4.087 4.320 -0.006 0.000 0.266 120 K C 0.743 177.366 176.600 0.038 0.000 0.966 120 K CA 1.125 57.430 56.287 0.029 0.000 0.719 120 K CB -1.902 30.603 32.500 0.008 0.000 1.333 120 K HN 1.426 nan 8.250 nan 0.000 0.468 121 G N -1.452 107.378 108.800 0.049 0.000 2.268 121 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.240 121 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.240 121 G C 0.196 175.130 174.900 0.058 0.000 1.010 121 G CA 0.058 45.184 45.100 0.044 0.000 0.618 121 G HN 0.260 nan 8.290 nan 0.000 0.516 122 V N 2.051 122.014 119.914 0.081 0.000 2.470 122 V HA 0.575 4.691 4.120 -0.006 0.000 0.276 122 V C 0.725 176.905 176.094 0.143 0.000 1.040 122 V CA 0.905 63.268 62.300 0.104 0.000 1.008 122 V CB 1.296 33.187 31.823 0.114 0.000 0.990 122 V HN 0.626 nan 8.190 nan 0.000 0.477 123 T N 3.887 118.499 114.554 0.097 0.000 2.824 123 T HA 0.508 4.854 4.350 -0.006 0.000 0.282 123 T C -0.404 174.318 174.700 0.037 0.000 0.993 123 T CA -0.377 61.756 62.100 0.055 0.000 0.967 123 T CB 1.579 70.459 68.868 0.021 0.000 0.960 123 T HN 0.702 nan 8.240 nan 0.000 0.441 124 S N 2.896 118.576 115.700 -0.034 0.000 2.608 124 S HA 0.764 5.231 4.470 -0.006 0.000 0.291 124 S C -0.636 173.919 174.600 -0.075 0.000 1.146 124 S CA -0.397 57.794 58.200 -0.015 0.000 1.043 124 S CB 1.167 64.398 63.200 0.052 0.000 1.037 124 S HN 0.853 nan 8.310 nan 0.000 0.520 125 T N 3.847 118.373 114.554 -0.045 0.000 2.879 125 T HA 0.511 4.857 4.350 -0.006 0.000 0.290 125 T C -0.952 173.695 174.700 -0.088 0.000 0.993 125 T CA -0.585 61.477 62.100 -0.062 0.000 0.975 125 T CB 1.045 69.891 68.868 -0.038 0.000 0.981 125 T HN 0.595 nan 8.240 nan 0.000 0.439 126 R N 1.851 122.290 120.500 -0.100 0.000 2.513 126 R HA 0.676 5.012 4.340 -0.006 0.000 0.301 126 R C -1.189 175.051 176.300 -0.100 0.000 0.968 126 R CA -0.713 55.294 56.100 -0.156 0.000 0.872 126 R CB 2.040 32.213 30.300 -0.211 0.000 1.177 126 R HN 0.378 nan 8.270 nan 0.000 0.444 127 V N 4.034 123.834 119.914 -0.191 0.000 2.435 127 V HA 0.450 4.566 4.120 -0.006 0.000 0.290 127 V C -0.856 175.102 176.094 -0.225 0.000 1.030 127 V CA -0.716 61.524 62.300 -0.101 0.000 0.881 127 V CB 1.071 32.854 31.823 -0.066 0.000 0.983 127 V HN 0.592 nan 8.190 nan 0.000 0.445 128 Y N 2.460 122.753 120.300 -0.012 0.000 2.485 128 Y HA 0.637 5.183 4.550 -0.007 0.000 0.345 128 Y C 0.358 176.401 175.900 0.239 0.000 0.998 128 Y CA -0.873 57.284 58.100 0.095 0.000 1.059 128 Y CB 1.991 40.493 38.460 0.070 0.000 1.234 128 Y HN 0.777 nan 8.280 nan 0.000 0.461 129 E N 1.030 121.516 120.200 0.477 0.000 2.410 129 E HA 0.611 4.957 4.350 -0.006 0.000 0.269 129 E C -1.203 175.616 176.600 0.364 0.000 0.937 129 E CA -1.373 55.311 56.400 0.474 0.000 0.793 129 E CB 1.650 31.478 29.700 0.214 0.000 1.314 129 E HN 0.498 nan 8.360 nan 0.000 0.447 130 R N 0.396 120.903 120.500 0.012 0.000 2.590 130 R HA 0.357 4.694 4.340 -0.006 0.000 0.274 130 R C 0.151 176.359 176.300 -0.152 0.000 1.061 130 R CA 0.169 56.044 56.100 -0.374 0.000 1.081 130 R CB 0.789 30.796 30.300 -0.489 0.000 0.984 130 R HN 0.635 nan 8.270 nan 0.000 0.448 131 A N 0.000 122.719 122.820 -0.169 0.000 2.254 131 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 131 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 131 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486