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 2obx_1_A DATA FIRST_RESID 6 DATA SEQUENCE HKDYETVRIA VVRARWHADI VDQCVSAFEA EMADIGGDRF AVDVFDVPGA DATA SEQUENCE YEIPLHARTL AETGRYGAVL GTAFVVNGGI YRHEFVASAV IDGMMNVQLS DATA SEQUENCE TGVPVLSAVL TPHNYHDSAE HHRFFFEHFT VKGKEAARAC VEILAAREKI 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.356 175.328 0.047 0.000 0.993 6 H CA 0.000 56.062 56.048 0.024 0.000 1.023 6 H CB 0.000 29.773 29.762 0.018 0.000 1.292 7 K N 0.378 120.829 120.400 0.085 0.000 2.180 7 K HA 0.186 4.508 4.320 0.003 0.000 0.251 7 K C -0.675 176.021 176.600 0.160 0.000 1.014 7 K CA 0.061 56.426 56.287 0.130 0.000 0.913 7 K CB 0.389 33.023 32.500 0.223 0.000 1.008 7 K HN 0.680 nan 8.250 nan 0.000 0.490 8 D N 2.264 122.700 120.400 0.060 0.000 2.441 8 D HA 0.064 4.706 4.640 0.003 0.000 0.221 8 D C -0.866 175.339 176.300 -0.159 0.000 1.156 8 D CA 0.131 54.115 54.000 -0.027 0.000 0.896 8 D CB 0.138 40.880 40.800 -0.097 0.000 1.028 8 D HN 0.428 nan 8.370 nan 0.000 0.509 9 Y N 1.254 121.518 120.300 -0.059 0.000 2.707 9 Y HA 0.148 4.700 4.550 0.004 0.000 0.249 9 Y C 0.401 176.260 175.900 -0.068 0.000 1.166 9 Y CA -0.528 57.538 58.100 -0.057 0.000 1.184 9 Y CB 0.576 39.012 38.460 -0.042 0.000 1.240 9 Y HN 0.224 nan 8.280 nan 0.000 0.547 10 E N -0.261 119.955 120.200 0.027 0.000 2.283 10 E HA 0.504 4.856 4.350 0.003 0.000 0.267 10 E C -0.508 176.030 176.600 -0.102 0.000 1.045 10 E CA -0.756 55.629 56.400 -0.025 0.000 0.884 10 E CB 1.170 30.854 29.700 -0.027 0.000 1.106 10 E HN -0.113 nan 8.360 nan 0.000 0.408 11 T N 1.011 115.508 114.554 -0.096 0.000 2.824 11 T HA 0.342 4.694 4.350 0.003 0.000 0.280 11 T C -0.520 174.104 174.700 -0.128 0.000 0.995 11 T CA -0.684 61.336 62.100 -0.135 0.000 1.009 11 T CB 1.214 70.037 68.868 -0.074 0.000 0.955 11 T HN 0.176 nan 8.240 nan 0.000 0.452 12 V N 4.445 124.249 119.914 -0.184 0.000 2.398 12 V HA 0.422 4.544 4.120 0.003 0.000 0.286 12 V C 0.399 176.558 176.094 0.108 0.000 1.026 12 V CA -0.875 61.394 62.300 -0.051 0.000 0.868 12 V CB 1.277 33.066 31.823 -0.057 0.000 0.982 12 V HN 0.711 nan 8.190 nan 0.000 0.443 13 R N 3.893 124.449 120.500 0.092 0.000 2.349 13 R HA 0.584 4.926 4.340 0.003 0.000 0.299 13 R C -1.229 175.313 176.300 0.404 0.000 1.027 13 R CA -0.703 55.498 56.100 0.169 0.000 0.958 13 R CB 1.437 31.661 30.300 -0.126 0.000 1.047 13 R HN 0.446 nan 8.270 nan 0.000 0.468 14 I N 1.862 122.717 120.570 0.475 0.000 2.406 14 I HA 0.287 4.459 4.170 0.003 0.000 0.290 14 I C -0.307 176.079 176.117 0.448 0.000 0.999 14 I CA -0.263 61.307 61.300 0.450 0.000 1.124 14 I CB 1.875 40.093 38.000 0.364 0.000 1.289 14 I HN 0.664 nan 8.210 nan 0.000 0.441 15 A N 6.384 129.332 122.820 0.213 0.000 2.305 15 A HA 0.807 5.129 4.320 0.003 0.000 0.322 15 A C -0.838 176.792 177.584 0.077 0.000 1.187 15 A CA -0.514 51.528 52.037 0.008 0.000 0.825 15 A CB 0.902 19.456 19.000 -0.744 0.000 1.164 15 A HN 0.418 nan 8.150 nan 0.000 0.498 16 V N 3.301 123.316 119.914 0.169 0.000 2.384 16 V HA 0.319 4.441 4.120 0.003 0.000 0.287 16 V C -0.339 175.843 176.094 0.147 0.000 1.020 16 V CA -0.431 61.903 62.300 0.057 0.000 0.850 16 V CB 1.552 33.385 31.823 0.015 0.000 0.987 16 V HN 0.601 nan 8.190 nan 0.000 0.436 17 V N 6.767 126.720 119.914 0.064 0.000 2.259 17 V HA 0.371 4.493 4.120 0.003 0.000 0.267 17 V C 0.463 176.583 176.094 0.043 0.000 1.051 17 V CA -0.652 61.706 62.300 0.097 0.000 0.830 17 V CB 0.674 32.531 31.823 0.057 0.000 1.080 17 V HN 0.959 nan 8.190 nan 0.000 0.467 18 R N 3.788 124.323 120.500 0.060 0.000 2.349 18 R HA 0.835 5.177 4.340 0.003 0.000 0.299 18 R C 0.052 176.393 176.300 0.069 0.000 1.027 18 R CA -0.335 55.799 56.100 0.056 0.000 0.958 18 R CB 1.418 31.754 30.300 0.059 0.000 1.047 18 R HN 0.511 nan 8.270 nan 0.000 0.468 19 A N 2.562 125.440 122.820 0.097 0.000 2.296 19 A HA 0.290 4.612 4.320 0.003 0.000 0.264 19 A C 0.471 178.148 177.584 0.155 0.000 1.097 19 A CA -0.739 51.374 52.037 0.126 0.000 0.811 19 A CB 0.521 19.614 19.000 0.156 0.000 1.072 19 A HN 0.860 nan 8.150 nan 0.000 0.495 20 R N -0.977 119.635 120.500 0.187 0.000 2.335 20 R HA 0.029 4.371 4.340 0.003 0.000 0.210 20 R C -0.829 175.571 176.300 0.167 0.000 0.892 20 R CA -0.131 56.057 56.100 0.147 0.000 1.048 20 R CB -0.100 30.249 30.300 0.082 0.000 1.067 20 R HN 0.738 nan 8.270 nan 0.000 0.524 21 W N 3.187 124.491 121.300 0.007 0.000 2.251 21 W HA 0.059 4.721 4.660 0.004 0.000 0.327 21 W C 0.717 177.234 176.519 -0.003 0.000 1.361 21 W CA 0.929 58.217 57.345 -0.095 0.000 1.234 21 W CB 0.102 29.496 29.460 -0.110 0.000 1.212 21 W HN 0.290 nan 8.180 nan 0.000 0.557 22 H N 1.095 120.311 119.070 0.242 0.000 2.839 22 H HA -0.235 4.323 4.556 0.004 0.000 0.298 22 H C 1.431 176.830 175.328 0.117 0.000 1.224 22 H CA 0.725 56.893 56.048 0.199 0.000 1.144 22 H CB -1.639 28.279 29.762 0.260 0.000 1.372 22 H HN 0.632 nan 8.280 nan 0.000 0.408 23 A N 0.457 123.381 122.820 0.174 0.000 1.927 23 A HA -0.285 4.037 4.320 0.003 0.000 0.220 23 A C 2.348 180.007 177.584 0.124 0.000 1.185 23 A CA 2.150 54.265 52.037 0.130 0.000 0.639 23 A CB -0.240 18.814 19.000 0.089 0.000 0.820 23 A HN 0.620 nan 8.150 nan 0.000 0.451 24 D N 0.011 120.514 120.400 0.172 0.000 2.127 24 D HA -0.203 4.439 4.640 0.003 0.000 0.190 24 D C 1.894 178.281 176.300 0.145 0.000 1.000 24 D CA 2.076 56.219 54.000 0.239 0.000 0.839 24 D CB -0.218 40.808 40.800 0.377 0.000 0.955 24 D HN 0.513 nan 8.370 nan 0.000 0.446 25 I N 0.302 120.856 120.570 -0.027 0.000 2.202 25 I HA -0.229 3.943 4.170 0.003 0.000 0.242 25 I C 2.693 178.553 176.117 -0.428 0.000 1.091 25 I CA 0.412 61.460 61.300 -0.420 0.000 1.368 25 I CB -0.151 37.289 38.000 -0.933 0.000 1.058 25 I HN -0.041 nan 8.210 nan 0.000 0.410 26 V N 0.847 120.630 119.914 -0.218 0.000 2.332 26 V HA -0.329 3.793 4.120 0.003 0.000 0.248 26 V C 2.046 178.217 176.094 0.128 0.000 1.055 26 V CA 2.048 64.405 62.300 0.096 0.000 1.038 26 V CB -0.719 31.198 31.823 0.157 0.000 0.651 26 V HN 0.406 nan 8.190 nan 0.000 0.450 27 D N -0.610 119.823 120.400 0.054 0.000 2.182 27 D HA -0.156 4.486 4.640 0.003 0.000 0.201 27 D C 2.366 178.666 176.300 -0.001 0.000 0.986 27 D CA 0.900 54.926 54.000 0.042 0.000 0.847 27 D CB -0.227 40.605 40.800 0.053 0.000 0.942 27 D HN 0.386 nan 8.370 nan 0.000 0.467 28 Q N -0.225 119.522 119.800 -0.088 0.000 2.170 28 Q HA -0.110 4.232 4.340 0.003 0.000 0.203 28 Q C 2.408 178.377 176.000 -0.053 0.000 0.976 28 Q CA 0.576 56.267 55.803 -0.186 0.000 0.858 28 Q CB -0.905 27.539 28.738 -0.491 0.000 0.907 28 Q HN 0.405 nan 8.270 nan 0.000 0.433 29 C N -0.203 119.139 119.300 0.070 0.000 2.450 29 C HA 0.010 4.472 4.460 0.003 0.000 0.279 29 C C 2.652 177.653 174.990 0.017 0.000 1.335 29 C CA 0.275 59.292 59.018 -0.001 0.000 1.749 29 C CB -0.767 26.927 27.740 -0.076 0.000 1.963 29 C HN 0.263 nan 8.230 nan 0.000 0.501 30 V N 2.216 122.158 119.914 0.046 0.000 2.270 30 V HA -0.133 3.989 4.120 0.003 0.000 0.245 30 V C 2.865 179.034 176.094 0.126 0.000 1.043 30 V CA 2.479 64.827 62.300 0.081 0.000 1.014 30 V CB -1.038 30.823 31.823 0.063 0.000 0.645 30 V HN 0.768 nan 8.190 nan 0.000 0.447 31 S N 1.518 117.255 115.700 0.063 0.000 2.368 31 S HA -0.144 4.328 4.470 0.003 0.000 0.225 31 S C 2.130 176.749 174.600 0.032 0.000 1.030 31 S CA 1.302 59.527 58.200 0.043 0.000 0.999 31 S CB -0.723 62.485 63.200 0.014 0.000 0.844 31 S HN 0.575 nan 8.310 nan 0.000 0.459 32 A N 0.926 123.757 122.820 0.018 0.000 2.019 32 A HA 0.074 4.396 4.320 0.003 0.000 0.219 32 A C 1.900 179.501 177.584 0.029 0.000 1.164 32 A CA 1.344 53.378 52.037 -0.005 0.000 0.644 32 A CB -0.922 18.055 19.000 -0.039 0.000 0.805 32 A HN 0.570 nan 8.150 nan 0.000 0.449 33 F N 0.743 120.646 119.950 -0.077 0.000 2.128 33 F HA -0.059 4.469 4.527 0.002 0.000 0.295 33 F C 2.140 177.903 175.800 -0.062 0.000 1.100 33 F CA 1.967 59.920 58.000 -0.078 0.000 1.260 33 F CB -0.350 38.608 39.000 -0.070 0.000 1.009 33 F HN 0.328 nan 8.300 nan 0.000 0.476 34 E N 0.312 120.477 120.200 -0.058 0.000 2.077 34 E HA -0.207 4.145 4.350 0.003 0.000 0.193 34 E C 2.364 178.867 176.600 -0.163 0.000 0.989 34 E CA 1.047 57.357 56.400 -0.150 0.000 0.800 34 E CB -0.440 29.263 29.700 0.005 0.000 0.746 34 E HN 0.501 nan 8.360 nan 0.000 0.452 35 A N 1.634 124.395 122.820 -0.098 0.000 1.851 35 A HA -0.240 4.082 4.320 0.003 0.000 0.216 35 A C 2.099 179.610 177.584 -0.122 0.000 1.195 35 A CA 1.386 53.373 52.037 -0.084 0.000 0.622 35 A CB -0.454 18.514 19.000 -0.053 0.000 0.831 35 A HN 0.088 nan 8.150 nan 0.000 0.444 36 E N -0.978 119.133 120.200 -0.149 0.000 2.070 36 E HA -0.238 4.114 4.350 0.003 0.000 0.197 36 E C 1.972 178.434 176.600 -0.229 0.000 1.004 36 E CA 1.679 57.980 56.400 -0.166 0.000 0.805 36 E CB -0.427 29.175 29.700 -0.163 0.000 0.744 36 E HN 0.493 nan 8.360 nan 0.000 0.451 37 M N 0.544 119.919 119.600 -0.375 0.000 2.073 37 M HA -0.207 4.275 4.480 0.003 0.000 0.258 37 M C 2.115 178.278 176.300 -0.228 0.000 1.070 37 M CA 2.075 57.110 55.300 -0.441 0.000 1.103 37 M CB -0.805 31.396 32.600 -0.664 0.000 1.321 37 M HN 0.120 nan 8.290 nan 0.000 0.405 38 A N -0.640 122.084 122.820 -0.160 0.000 1.877 38 A HA -0.234 4.088 4.320 0.003 0.000 0.216 38 A C 2.076 179.629 177.584 -0.052 0.000 1.186 38 A CA 2.178 54.173 52.037 -0.070 0.000 0.620 38 A CB -1.282 17.685 19.000 -0.055 0.000 0.822 38 A HN 0.631 nan 8.150 nan 0.000 0.443 39 D N 0.534 120.891 120.400 -0.072 0.000 2.116 39 D HA -0.192 4.449 4.640 0.003 0.000 0.193 39 D C 1.844 178.118 176.300 -0.045 0.000 0.998 39 D CA 2.158 56.126 54.000 -0.054 0.000 0.836 39 D CB -0.221 40.541 40.800 -0.064 0.000 0.951 39 D HN 0.633 nan 8.370 nan 0.000 0.449 40 I N -3.076 117.455 120.570 -0.065 0.000 3.081 40 I HA 0.292 4.464 4.170 0.003 0.000 0.274 40 I C 2.324 178.447 176.117 0.011 0.000 1.178 40 I CA 0.785 62.060 61.300 -0.042 0.000 1.460 40 I CB -0.459 37.496 38.000 -0.074 0.000 1.137 40 I HN -0.056 nan 8.210 nan 0.000 0.443 41 G N 1.262 110.071 108.800 0.015 0.000 2.408 41 G HA2 0.151 4.113 3.960 0.003 0.000 0.213 41 G HA3 0.151 4.113 3.960 0.003 0.000 0.213 41 G C 1.198 176.227 174.900 0.215 0.000 1.177 41 G CA 0.469 45.723 45.100 0.256 0.000 0.802 41 G HN 0.693 nan 8.290 nan 0.000 0.533 42 G N -0.054 108.807 108.800 0.101 0.000 2.479 42 G HA2 0.227 4.189 3.960 0.003 0.000 0.200 42 G HA3 0.227 4.189 3.960 0.003 0.000 0.200 42 G C 0.706 175.635 174.900 0.048 0.000 0.183 42 G CA 1.471 46.604 45.100 0.055 0.000 1.081 42 G HN 1.791 nan 8.290 nan 0.000 0.495 43 D N -0.732 119.691 120.400 0.039 0.000 2.304 43 D HA -0.137 4.505 4.640 0.003 0.000 0.162 43 D C 2.014 178.288 176.300 -0.043 0.000 1.458 43 D CA 3.142 57.144 54.000 0.004 0.000 1.334 43 D CB -1.607 39.187 40.800 -0.010 0.000 1.250 43 D HN 2.251 nan 8.370 nan 0.000 0.458 44 R N -1.046 119.411 120.500 -0.072 0.000 2.310 44 R HA 0.623 4.965 4.340 0.003 0.000 0.202 44 R C 0.583 176.496 176.300 -0.645 0.000 0.933 44 R CA 1.220 57.126 56.100 -0.323 0.000 1.054 44 R CB -0.383 29.695 30.300 -0.371 0.000 0.985 44 R HN 0.962 nan 8.270 nan 0.000 0.489 45 F N -2.148 117.790 119.950 -0.019 0.000 2.631 45 F HA 0.708 5.237 4.527 0.003 0.000 0.308 45 F C -0.124 175.674 175.800 -0.003 0.000 1.097 45 F CA -1.418 56.578 58.000 -0.007 0.000 0.952 45 F CB 2.464 41.451 39.000 -0.022 0.000 1.307 45 F HN 0.060 nan 8.300 nan 0.000 0.450 46 A N 1.207 124.161 122.820 0.223 0.000 2.422 46 A HA 0.824 5.146 4.320 0.003 0.000 0.302 46 A C -1.878 175.818 177.584 0.187 0.000 1.041 46 A CA -0.748 51.376 52.037 0.145 0.000 0.708 46 A CB 1.441 20.496 19.000 0.091 0.000 1.257 46 A HN 0.522 nan 8.150 nan 0.000 0.414 47 V N 2.442 122.445 119.914 0.149 0.000 2.370 47 V HA 0.435 4.557 4.120 0.003 0.000 0.283 47 V C -0.991 175.194 176.094 0.153 0.000 1.023 47 V CA -0.677 61.737 62.300 0.189 0.000 0.857 47 V CB 1.484 33.401 31.823 0.156 0.000 0.985 47 V HN 0.817 nan 8.190 nan 0.000 0.443 48 D N 3.439 123.959 120.400 0.201 0.000 2.344 48 D HA 0.486 5.127 4.640 0.003 0.000 0.239 48 D C -0.497 175.716 176.300 -0.145 0.000 1.064 48 D CA -0.167 53.842 54.000 0.014 0.000 0.829 48 D CB 2.342 43.235 40.800 0.156 0.000 1.129 48 D HN 0.280 nan 8.370 nan 0.000 0.506 49 V N 3.133 122.874 119.914 -0.289 0.000 2.394 49 V HA 0.422 4.544 4.120 0.003 0.000 0.282 49 V C -0.410 175.437 176.094 -0.411 0.000 1.031 49 V CA -0.609 61.572 62.300 -0.198 0.000 0.881 49 V CB 0.407 32.192 31.823 -0.063 0.000 0.982 49 V HN 0.302 nan 8.190 nan 0.000 0.451 50 F N 1.989 121.965 119.950 0.042 0.000 2.467 50 F HA 0.521 5.050 4.527 0.003 0.000 0.336 50 F C 0.225 176.031 175.800 0.009 0.000 1.123 50 F CA -1.010 57.026 58.000 0.059 0.000 0.964 50 F CB 1.329 40.410 39.000 0.135 0.000 1.136 50 F HN 0.399 nan 8.300 nan 0.000 0.447 51 D N 2.045 122.532 120.400 0.145 0.000 2.302 51 D HA 0.562 5.204 4.640 0.003 0.000 0.248 51 D C -0.609 175.669 176.300 -0.035 0.000 1.094 51 D CA 0.050 54.083 54.000 0.056 0.000 0.897 51 D CB 1.851 42.678 40.800 0.046 0.000 1.200 51 D HN 0.180 nan 8.370 nan 0.000 0.429 52 V N 3.232 123.120 119.914 -0.044 0.000 2.888 52 V HA 0.192 4.314 4.120 0.003 0.000 0.309 52 V C -1.752 174.351 176.094 0.015 0.000 1.114 52 V CA -1.502 60.735 62.300 -0.104 0.000 0.940 52 V CB 2.420 34.131 31.823 -0.186 0.000 1.021 52 V HN 0.355 nan 8.190 nan 0.000 0.426 53 P HA -0.025 nan 4.420 nan 0.000 0.213 53 P C 0.422 177.869 177.300 0.245 0.000 1.176 53 P CA 1.662 64.838 63.100 0.126 0.000 0.919 53 P CB 0.194 31.963 31.700 0.115 0.000 0.791 54 G N -3.811 105.099 108.800 0.184 0.000 2.694 54 G HA2 0.473 4.434 3.960 0.003 0.000 0.290 54 G HA3 0.473 4.434 3.960 0.003 0.000 0.290 54 G C 0.582 175.520 174.900 0.062 0.000 1.386 54 G CA -0.000 45.183 45.100 0.139 0.000 0.872 54 G HN 0.139 nan 8.290 nan 0.000 0.475 55 A N -0.360 122.468 122.820 0.015 0.000 1.971 55 A HA -0.204 4.118 4.320 0.003 0.000 0.222 55 A C 1.978 179.598 177.584 0.061 0.000 1.182 55 A CA 2.440 54.496 52.037 0.031 0.000 0.649 55 A CB -0.859 18.147 19.000 0.009 0.000 0.818 55 A HN 0.908 nan 8.150 nan 0.000 0.458 56 Y N 0.491 120.750 120.300 -0.068 0.000 2.315 56 Y HA -0.153 4.399 4.550 0.003 0.000 0.288 56 Y C 1.970 177.857 175.900 -0.023 0.000 1.154 56 Y CA 2.068 60.139 58.100 -0.047 0.000 1.229 56 Y CB -0.123 38.303 38.460 -0.057 0.000 0.980 56 Y HN 0.416 nan 8.280 nan 0.000 0.540 57 E N -0.404 119.825 120.200 0.049 0.000 2.435 57 E HA -0.009 4.342 4.350 0.003 0.000 0.195 57 E C 2.040 178.620 176.600 -0.033 0.000 1.029 57 E CA 0.466 56.861 56.400 -0.009 0.000 0.865 57 E CB -0.216 29.493 29.700 0.015 0.000 0.833 57 E HN 0.525 nan 8.360 nan 0.000 0.510 58 I N 1.098 121.648 120.570 -0.034 0.000 2.179 58 I HA -0.204 3.968 4.170 0.003 0.000 0.242 58 I C -0.803 175.296 176.117 -0.029 0.000 1.088 58 I CA 1.085 62.373 61.300 -0.020 0.000 1.357 58 I CB -1.174 36.815 38.000 -0.018 0.000 1.051 58 I HN 0.117 nan 8.210 nan 0.000 0.409 59 P HA -0.208 nan 4.420 nan 0.000 0.213 59 P C 1.886 179.144 177.300 -0.071 0.000 1.170 59 P CA 1.264 64.312 63.100 -0.087 0.000 0.898 59 P CB -0.030 31.589 31.700 -0.134 0.000 0.787 60 L N -1.464 119.713 121.223 -0.076 0.000 2.079 60 L HA -0.203 4.139 4.340 0.003 0.000 0.210 60 L C 2.300 179.151 176.870 -0.031 0.000 1.081 60 L CA 2.062 56.870 54.840 -0.054 0.000 0.752 60 L CB -1.431 40.602 42.059 -0.044 0.000 0.896 60 L HN -0.012 nan 8.230 nan 0.000 0.433 61 H N -0.681 118.325 119.070 -0.106 0.000 2.326 61 H HA -0.004 4.554 4.556 0.003 0.000 0.301 61 H C 2.172 177.394 175.328 -0.176 0.000 1.081 61 H CA 1.672 57.641 56.048 -0.132 0.000 1.334 61 H CB -0.189 29.506 29.762 -0.112 0.000 1.385 61 H HN 0.452 nan 8.280 nan 0.000 0.504 62 A N 0.530 123.319 122.820 -0.051 0.000 1.978 62 A HA -0.217 4.105 4.320 0.003 0.000 0.220 62 A C 2.356 179.859 177.584 -0.135 0.000 1.170 62 A CA 1.837 53.804 52.037 -0.116 0.000 0.636 62 A CB -0.576 18.380 19.000 -0.074 0.000 0.810 62 A HN 0.471 nan 8.150 nan 0.000 0.448 63 R N -0.973 119.460 120.500 -0.111 0.000 2.090 63 R HA -0.079 4.263 4.340 0.003 0.000 0.228 63 R C 2.013 178.243 176.300 -0.116 0.000 1.110 63 R CA 1.789 57.831 56.100 -0.095 0.000 0.973 63 R CB -0.477 29.779 30.300 -0.074 0.000 0.869 63 R HN 0.462 nan 8.270 nan 0.000 0.440 64 T N 1.689 116.143 114.554 -0.167 0.000 2.737 64 T HA -0.094 4.258 4.350 0.003 0.000 0.265 64 T C 1.840 176.425 174.700 -0.192 0.000 1.038 64 T CA 1.302 63.294 62.100 -0.181 0.000 1.144 64 T CB -0.147 68.570 68.868 -0.252 0.000 0.866 64 T HN 0.131 nan 8.240 nan 0.000 0.434 65 L N 0.912 121.958 121.223 -0.295 0.000 1.955 65 L HA -0.143 4.199 4.340 0.003 0.000 0.213 65 L C 3.119 179.943 176.870 -0.076 0.000 1.072 65 L CA 1.477 56.146 54.840 -0.284 0.000 0.755 65 L CB -0.837 40.887 42.059 -0.559 0.000 0.888 65 L HN 0.245 nan 8.230 nan 0.000 0.432 66 A N -0.262 122.506 122.820 -0.087 0.000 1.958 66 A HA -0.282 4.040 4.320 0.003 0.000 0.221 66 A C 2.081 179.677 177.584 0.020 0.000 1.178 66 A CA 2.166 54.202 52.037 -0.002 0.000 0.642 66 A CB -0.614 18.369 19.000 -0.028 0.000 0.816 66 A HN 0.552 nan 8.150 nan 0.000 0.453 67 E N -0.947 119.245 120.200 -0.014 0.000 2.482 67 E HA -0.070 4.282 4.350 0.003 0.000 0.196 67 E C 1.955 178.559 176.600 0.007 0.000 1.047 67 E CA 0.922 57.318 56.400 -0.007 0.000 0.869 67 E CB -0.180 29.505 29.700 -0.025 0.000 0.836 67 E HN 0.897 nan 8.360 nan 0.000 0.520 68 T N -2.820 111.749 114.554 0.024 0.000 2.995 68 T HA 0.035 4.387 4.350 0.003 0.000 0.269 68 T C 1.717 176.438 174.700 0.035 0.000 1.091 68 T CA 0.829 62.949 62.100 0.033 0.000 1.128 68 T CB 0.098 69.004 68.868 0.063 0.000 0.891 68 T HN 0.249 nan 8.240 nan 0.000 0.492 69 G N 1.601 110.434 108.800 0.056 0.000 2.179 69 G HA2 -0.281 3.681 3.960 0.003 0.000 0.260 69 G HA3 -0.281 3.681 3.960 0.003 0.000 0.260 69 G C 0.984 175.886 174.900 0.002 0.000 0.977 69 G CA 0.275 45.396 45.100 0.035 0.000 0.641 69 G HN 0.563 nan 8.290 nan 0.000 0.533 70 R N -0.996 119.489 120.500 -0.025 0.000 2.297 70 R HA 0.244 4.586 4.340 0.003 0.000 0.197 70 R C -0.086 175.902 176.300 -0.520 0.000 0.943 70 R CA 0.551 56.490 56.100 -0.268 0.000 1.038 70 R CB 0.198 30.269 30.300 -0.381 0.000 0.957 70 R HN 0.496 nan 8.270 nan 0.000 0.484 71 Y N -1.705 118.625 120.300 0.050 0.000 2.446 71 Y HA 0.363 4.915 4.550 0.003 0.000 0.345 71 Y C 1.314 177.255 175.900 0.068 0.000 0.984 71 Y CA -0.936 57.209 58.100 0.074 0.000 1.058 71 Y CB 1.744 40.254 38.460 0.083 0.000 1.220 71 Y HN -0.124 nan 8.280 nan 0.000 0.455 72 G N 0.775 109.713 108.800 0.229 0.000 2.683 72 G HA2 0.441 4.403 3.960 0.003 0.000 0.213 72 G HA3 0.441 4.403 3.960 0.003 0.000 0.213 72 G C 0.014 175.018 174.900 0.173 0.000 1.142 72 G CA 0.673 45.875 45.100 0.170 0.000 0.793 72 G HN 0.798 nan 8.290 nan 0.000 0.534 73 A N -1.184 121.762 122.820 0.211 0.000 2.599 73 A HA 0.605 4.927 4.320 0.003 0.000 0.294 73 A C -1.700 175.962 177.584 0.130 0.000 1.055 73 A CA -0.420 51.706 52.037 0.148 0.000 0.683 73 A CB 1.208 20.290 19.000 0.137 0.000 1.278 73 A HN 0.485 nan 8.150 nan 0.000 0.412 74 V N 1.041 120.983 119.914 0.046 0.000 2.680 74 V HA 0.717 4.838 4.120 0.003 0.000 0.309 74 V C -0.840 175.226 176.094 -0.046 0.000 1.052 74 V CA -0.557 61.730 62.300 -0.021 0.000 0.908 74 V CB 1.600 33.375 31.823 -0.081 0.000 1.001 74 V HN 0.989 nan 8.190 nan 0.000 0.431 75 L N 3.642 124.808 121.223 -0.095 0.000 2.319 75 L HA 0.885 5.227 4.340 0.003 0.000 0.281 75 L C 0.382 177.155 176.870 -0.161 0.000 1.005 75 L CA 0.212 54.940 54.840 -0.186 0.000 0.828 75 L CB 1.251 43.045 42.059 -0.442 0.000 1.227 75 L HN 0.775 nan 8.230 nan 0.000 0.415 76 G N 2.233 110.961 108.800 -0.119 0.000 2.332 76 G HA2 0.511 4.473 3.960 0.003 0.000 0.310 76 G HA3 0.511 4.473 3.960 0.003 0.000 0.310 76 G C -0.836 174.015 174.900 -0.082 0.000 1.123 76 G CA -0.240 44.814 45.100 -0.077 0.000 0.873 76 G HN 0.601 nan 8.290 nan 0.000 0.460 77 T N -0.094 114.432 114.554 -0.046 0.000 2.928 77 T HA 0.732 5.083 4.350 0.003 0.000 0.296 77 T C -0.453 174.301 174.700 0.089 0.000 1.000 77 T CA 0.210 62.303 62.100 -0.012 0.000 0.989 77 T CB 1.103 69.932 68.868 -0.065 0.000 1.005 77 T HN 1.467 nan 8.240 nan 0.000 0.442 78 A N 3.773 126.690 122.820 0.162 0.000 2.601 78 A HA 0.755 5.077 4.320 0.003 0.000 0.291 78 A C -1.952 175.861 177.584 0.382 0.000 1.075 78 A CA -0.772 51.405 52.037 0.234 0.000 0.671 78 A CB 1.141 20.226 19.000 0.143 0.000 1.277 78 A HN 0.877 nan 8.150 nan 0.000 0.417 79 F N 1.944 121.981 119.950 0.145 0.000 2.443 79 F HA 0.506 5.035 4.527 0.002 0.000 0.369 79 F C -0.722 175.081 175.800 0.006 0.000 1.090 79 F CA -0.687 57.337 58.000 0.040 0.000 1.129 79 F CB 1.083 39.951 39.000 -0.219 0.000 1.367 79 F HN 0.332 nan 8.300 nan 0.000 0.465 80 V N 7.047 126.896 119.914 -0.108 0.000 2.356 80 V HA 0.218 4.339 4.120 0.003 0.000 0.258 80 V C 0.168 176.060 176.094 -0.338 0.000 1.065 80 V CA -0.407 61.787 62.300 -0.177 0.000 0.935 80 V CB 0.410 32.202 31.823 -0.053 0.000 1.061 80 V HN 0.531 nan 8.190 nan 0.000 0.484 81 V N 2.184 121.817 119.914 -0.468 0.000 3.193 81 V HA 0.649 4.771 4.120 0.003 0.000 0.320 81 V C 0.036 175.776 176.094 -0.590 0.000 1.112 81 V CA -0.999 60.951 62.300 -0.583 0.000 1.026 81 V CB 2.159 33.585 31.823 -0.662 0.000 1.128 81 V HN 0.674 nan 8.190 nan 0.000 0.452 82 N N 1.077 119.322 118.700 -0.758 0.000 2.485 82 N HA 0.331 5.072 4.740 0.003 0.000 0.243 82 N C 0.861 176.209 175.510 -0.271 0.000 0.987 82 N CA 0.389 53.006 53.050 -0.722 0.000 0.940 82 N CB 1.521 39.561 38.487 -0.745 0.000 1.122 82 N HN 1.065 nan 8.380 nan 0.000 0.509 83 G N 1.317 110.032 108.800 -0.142 0.000 2.744 83 G HA2 0.097 4.059 3.960 0.003 0.000 0.211 83 G HA3 0.097 4.059 3.960 0.003 0.000 0.211 83 G C 0.954 175.768 174.900 -0.145 0.000 1.143 83 G CA 0.410 45.470 45.100 -0.068 0.000 0.788 83 G HN 0.893 nan 8.290 nan 0.000 0.534 84 G N -0.588 108.115 108.800 -0.161 0.000 2.141 84 G HA2 -0.261 3.701 3.960 0.003 0.000 0.231 84 G HA3 -0.261 3.701 3.960 0.003 0.000 0.231 84 G C 0.855 175.647 174.900 -0.179 0.000 0.984 84 G CA 0.491 45.485 45.100 -0.177 0.000 0.660 84 G HN 0.476 nan 8.290 nan 0.000 0.525 85 I N -2.190 118.249 120.570 -0.219 0.000 3.878 85 I HA 0.325 4.497 4.170 0.003 0.000 0.273 85 I C 0.775 176.583 176.117 -0.514 0.000 1.165 85 I CA -0.122 60.923 61.300 -0.425 0.000 1.360 85 I CB 0.332 37.958 38.000 -0.623 0.000 1.539 85 I HN 0.088 nan 8.210 nan 0.000 0.447 86 Y N 1.229 121.536 120.300 0.012 0.000 2.567 86 Y HA 0.540 5.092 4.550 0.003 0.000 0.333 86 Y C 0.113 176.043 175.900 0.050 0.000 1.106 86 Y CA -1.095 57.025 58.100 0.033 0.000 1.157 86 Y CB 0.850 39.327 38.460 0.029 0.000 1.277 86 Y HN -0.204 nan 8.280 nan 0.000 0.490 87 R N 1.777 122.426 120.500 0.249 0.000 2.340 87 R HA 0.115 4.457 4.340 0.003 0.000 0.300 87 R C 0.227 176.614 176.300 0.145 0.000 1.069 87 R CA -0.427 55.769 56.100 0.159 0.000 0.984 87 R CB 0.445 30.776 30.300 0.051 0.000 1.003 87 R HN 0.841 nan 8.270 nan 0.000 0.459 88 H N 1.106 120.118 119.070 -0.097 0.000 2.575 88 H HA 0.120 4.677 4.556 0.003 0.000 0.267 88 H C 0.366 175.590 175.328 -0.174 0.000 0.966 88 H CA 0.028 56.004 56.048 -0.121 0.000 1.165 88 H CB 0.284 29.967 29.762 -0.132 0.000 1.433 88 H HN 0.527 nan 8.280 nan 0.000 0.544 89 E N 1.294 121.066 120.200 -0.714 0.000 2.038 89 E HA -0.101 4.251 4.350 0.003 0.000 0.195 89 E C 1.685 178.016 176.600 -0.448 0.000 1.000 89 E CA 1.800 57.777 56.400 -0.705 0.000 0.803 89 E CB -0.614 28.618 29.700 -0.781 0.000 0.750 89 E HN 0.446 nan 8.360 nan 0.000 0.448 90 F N 0.082 119.967 119.950 -0.108 0.000 2.091 90 F HA -0.239 4.290 4.527 0.004 0.000 0.299 90 F C 2.311 178.091 175.800 -0.034 0.000 1.103 90 F CA 0.690 58.653 58.000 -0.060 0.000 1.228 90 F CB -0.720 38.248 39.000 -0.053 0.000 0.984 90 F HN -0.088 nan 8.300 nan 0.000 0.477 91 V N 0.216 120.190 119.914 0.100 0.000 2.270 91 V HA -0.298 3.824 4.120 0.003 0.000 0.245 91 V C 2.633 178.772 176.094 0.074 0.000 1.043 91 V CA 1.775 64.131 62.300 0.094 0.000 1.014 91 V CB -1.335 30.479 31.823 -0.015 0.000 0.645 91 V HN 0.382 nan 8.190 nan 0.000 0.447 92 A N -0.347 122.459 122.820 -0.024 0.000 1.892 92 A HA -0.306 4.016 4.320 0.003 0.000 0.218 92 A C 2.585 180.154 177.584 -0.024 0.000 1.188 92 A CA 2.657 54.669 52.037 -0.042 0.000 0.631 92 A CB -0.940 17.991 19.000 -0.116 0.000 0.822 92 A HN 0.527 nan 8.150 nan 0.000 0.447 93 S N -0.643 115.038 115.700 -0.031 0.000 2.383 93 S HA 0.023 4.495 4.470 0.003 0.000 0.227 93 S C 2.122 176.740 174.600 0.031 0.000 1.026 93 S CA 1.503 59.699 58.200 -0.006 0.000 0.981 93 S CB -0.463 62.735 63.200 -0.003 0.000 0.818 93 S HN 0.862 nan 8.310 nan 0.000 0.472 94 A N 0.633 123.499 122.820 0.077 0.000 1.968 94 A HA 0.088 4.410 4.320 0.003 0.000 0.217 94 A C 2.297 179.891 177.584 0.017 0.000 1.169 94 A CA 1.475 53.560 52.037 0.081 0.000 0.638 94 A CB -0.792 18.327 19.000 0.199 0.000 0.812 94 A HN 0.456 nan 8.150 nan 0.000 0.446 95 V N -0.348 119.583 119.914 0.028 0.000 2.379 95 V HA -0.202 3.920 4.120 0.003 0.000 0.245 95 V C 2.345 178.425 176.094 -0.023 0.000 1.044 95 V CA 1.832 64.121 62.300 -0.017 0.000 1.036 95 V CB -0.598 31.233 31.823 0.013 0.000 0.664 95 V HN 0.490 nan 8.190 nan 0.000 0.453 96 I N 0.250 120.813 120.570 -0.011 0.000 2.252 96 I HA -0.183 3.989 4.170 0.003 0.000 0.245 96 I C 2.153 178.260 176.117 -0.017 0.000 1.102 96 I CA 1.556 62.847 61.300 -0.016 0.000 1.385 96 I CB -0.545 37.447 38.000 -0.014 0.000 1.064 96 I HN 0.298 nan 8.210 nan 0.000 0.414 97 D N 0.042 120.434 120.400 -0.012 0.000 2.144 97 D HA -0.093 4.548 4.640 0.003 0.000 0.200 97 D C 2.258 178.544 176.300 -0.025 0.000 0.978 97 D CA 1.449 55.442 54.000 -0.012 0.000 0.833 97 D CB -0.477 40.322 40.800 -0.002 0.000 0.961 97 D HN 0.410 nan 8.370 nan 0.000 0.470 98 G N 0.915 109.691 108.800 -0.039 0.000 2.440 98 G HA2 -0.255 3.707 3.960 0.003 0.000 0.218 98 G HA3 -0.255 3.707 3.960 0.003 0.000 0.218 98 G C 1.703 176.570 174.900 -0.055 0.000 1.154 98 G CA 0.562 45.625 45.100 -0.061 0.000 0.767 98 G HN 0.189 nan 8.290 nan 0.000 0.552 99 M N -0.661 118.910 119.600 -0.048 0.000 2.086 99 M HA -0.007 4.475 4.480 0.003 0.000 0.261 99 M C 2.591 178.871 176.300 -0.033 0.000 1.067 99 M CA 1.602 56.877 55.300 -0.043 0.000 1.116 99 M CB -0.319 32.257 32.600 -0.040 0.000 1.348 99 M HN 0.310 nan 8.290 nan 0.000 0.407 100 M N 1.178 120.762 119.600 -0.026 0.000 2.149 100 M HA -0.227 4.255 4.480 0.003 0.000 0.261 100 M C 1.783 178.071 176.300 -0.020 0.000 1.064 100 M CA 1.763 57.052 55.300 -0.019 0.000 1.102 100 M CB -0.827 31.765 32.600 -0.015 0.000 1.369 100 M HN 0.276 nan 8.290 nan 0.000 0.408 101 N N -0.139 118.547 118.700 -0.024 0.000 2.069 101 N HA -0.144 4.598 4.740 0.003 0.000 0.191 101 N C 1.511 177.005 175.510 -0.026 0.000 1.031 101 N CA 2.149 55.184 53.050 -0.024 0.000 0.852 101 N CB -0.170 38.299 38.487 -0.030 0.000 1.018 101 N HN 0.357 nan 8.380 nan 0.000 0.423 102 V N 2.355 122.250 119.914 -0.033 0.000 2.237 102 V HA -0.283 3.838 4.120 0.003 0.000 0.245 102 V C 2.793 178.873 176.094 -0.024 0.000 1.046 102 V CA 2.356 64.636 62.300 -0.034 0.000 1.007 102 V CB -1.041 30.755 31.823 -0.044 0.000 0.638 102 V HN 0.552 nan 8.190 nan 0.000 0.445 103 Q N 0.102 119.890 119.800 -0.020 0.000 2.181 103 Q HA -0.204 4.138 4.340 0.003 0.000 0.205 103 Q C 2.114 178.110 176.000 -0.006 0.000 0.980 103 Q CA 2.096 57.892 55.803 -0.011 0.000 0.862 103 Q CB -0.526 28.207 28.738 -0.008 0.000 0.905 103 Q HN 0.569 nan 8.270 nan 0.000 0.429 104 L N 1.329 122.547 121.223 -0.009 0.000 2.109 104 L HA -0.099 4.243 4.340 0.003 0.000 0.207 104 L C 2.887 179.753 176.870 -0.006 0.000 1.086 104 L CA 1.214 56.050 54.840 -0.006 0.000 0.760 104 L CB -0.452 41.603 42.059 -0.006 0.000 0.910 104 L HN 0.458 nan 8.230 nan 0.000 0.437 105 S N -0.884 114.810 115.700 -0.010 0.000 2.357 105 S HA -0.169 4.303 4.470 0.003 0.000 0.221 105 S C 2.076 176.671 174.600 -0.009 0.000 1.031 105 S CA 1.381 59.575 58.200 -0.011 0.000 0.982 105 S CB -0.696 62.494 63.200 -0.016 0.000 0.853 105 S HN 0.518 nan 8.310 nan 0.000 0.458 106 T N -2.499 112.049 114.554 -0.010 0.000 2.942 106 T HA 0.381 4.733 4.350 0.003 0.000 0.265 106 T C 1.848 176.549 174.700 0.002 0.000 1.062 106 T CA 1.302 63.399 62.100 -0.005 0.000 1.139 106 T CB -0.807 68.056 68.868 -0.008 0.000 0.883 106 T HN 1.412 nan 8.240 nan 0.000 0.468 107 G N 0.473 109.275 108.800 0.003 0.000 2.176 107 G HA2 -0.216 3.746 3.960 0.003 0.000 0.253 107 G HA3 -0.216 3.746 3.960 0.003 0.000 0.253 107 G C 0.084 174.994 174.900 0.017 0.000 0.979 107 G CA 0.014 45.119 45.100 0.009 0.000 0.641 107 G HN 0.768 nan 8.290 nan 0.000 0.530 108 V N 2.209 122.134 119.914 0.018 0.000 2.498 108 V HA 0.440 4.562 4.120 0.003 0.000 0.279 108 V C -1.599 174.510 176.094 0.025 0.000 1.048 108 V CA -1.472 60.847 62.300 0.031 0.000 0.967 108 V CB 1.514 33.360 31.823 0.038 0.000 0.988 108 V HN 0.081 nan 8.190 nan 0.000 0.473 109 P HA 0.160 nan 4.420 nan 0.000 0.267 109 P C -0.906 176.405 177.300 0.018 0.000 1.205 109 P CA 0.132 63.249 63.100 0.027 0.000 0.765 109 P CB 0.557 32.282 31.700 0.042 0.000 0.828 110 V N 5.424 125.338 119.914 -0.000 0.000 2.409 110 V HA 0.241 4.363 4.120 0.003 0.000 0.290 110 V C -0.001 176.077 176.094 -0.026 0.000 1.017 110 V CA -0.599 61.690 62.300 -0.018 0.000 0.841 110 V CB 1.233 33.039 31.823 -0.029 0.000 1.003 110 V HN 0.335 nan 8.190 nan 0.000 0.426 111 L N 3.348 124.549 121.223 -0.038 0.000 2.375 111 L HA 0.525 4.867 4.340 0.003 0.000 0.271 111 L C 0.669 177.493 176.870 -0.076 0.000 1.107 111 L CA 0.534 55.344 54.840 -0.051 0.000 0.806 111 L CB 1.704 43.733 42.059 -0.051 0.000 1.146 111 L HN 0.672 nan 8.230 nan 0.000 0.447 112 S N 1.515 117.175 115.700 -0.067 0.000 2.429 112 S HA 0.706 5.178 4.470 0.003 0.000 0.302 112 S C 0.290 174.835 174.600 -0.092 0.000 1.115 112 S CA -0.147 58.011 58.200 -0.069 0.000 1.095 112 S CB 0.869 64.043 63.200 -0.044 0.000 0.987 112 S HN 0.701 nan 8.310 nan 0.000 0.474 113 A N 4.667 127.421 122.820 -0.110 0.000 2.610 113 A HA 0.438 4.760 4.320 0.003 0.000 0.291 113 A C -0.184 177.351 177.584 -0.080 0.000 1.116 113 A CA -0.229 51.716 52.037 -0.153 0.000 0.963 113 A CB 0.301 19.164 19.000 -0.229 0.000 1.220 113 A HN 0.651 nan 8.150 nan 0.000 0.530 114 V N 2.640 122.542 119.914 -0.019 0.000 2.372 114 V HA 0.253 4.375 4.120 0.003 0.000 0.261 114 V C -0.501 175.640 176.094 0.079 0.000 1.055 114 V CA -0.081 62.251 62.300 0.053 0.000 0.930 114 V CB 0.526 32.366 31.823 0.029 0.000 1.031 114 V HN 0.330 nan 8.190 nan 0.000 0.479 115 L N 4.596 125.933 121.223 0.190 0.000 2.325 115 L HA 0.614 4.955 4.340 0.003 0.000 0.278 115 L C 0.337 177.331 176.870 0.207 0.000 1.023 115 L CA 0.034 55.009 54.840 0.225 0.000 0.811 115 L CB 1.818 44.080 42.059 0.339 0.000 1.249 115 L HN 0.498 nan 8.230 nan 0.000 0.431 116 T N 4.090 118.699 114.554 0.092 0.000 2.864 116 T HA 0.485 4.836 4.350 0.003 0.000 0.310 116 T C -2.237 172.451 174.700 -0.020 0.000 1.040 116 T CA -0.855 61.238 62.100 -0.012 0.000 0.977 116 T CB 1.673 70.545 68.868 0.008 0.000 0.976 116 T HN 0.402 nan 8.240 nan 0.000 0.459 117 P HA 0.345 nan 4.420 nan 0.000 0.278 117 P C 0.577 177.869 177.300 -0.012 0.000 1.258 117 P CA -0.478 62.635 63.100 0.021 0.000 0.811 117 P CB 1.188 32.877 31.700 -0.019 0.000 1.063 118 H N 0.361 119.527 119.070 0.160 0.000 2.321 118 H HA 0.019 4.577 4.556 0.002 0.000 0.300 118 H C 0.215 175.601 175.328 0.095 0.000 1.087 118 H CA 1.379 57.495 56.048 0.114 0.000 1.319 118 H CB -0.081 29.739 29.762 0.096 0.000 1.379 118 H HN 0.509 nan 8.280 nan 0.000 0.501 119 N N -0.724 118.132 118.700 0.259 0.000 2.430 119 N HA 0.156 4.898 4.740 0.003 0.000 0.290 119 N C -1.861 173.787 175.510 0.229 0.000 1.063 119 N CA -0.406 52.751 53.050 0.177 0.000 0.883 119 N CB 2.186 40.733 38.487 0.100 0.000 1.465 119 N HN 0.052 nan 8.380 nan 0.000 0.493 120 Y N 1.577 121.835 120.300 -0.070 0.000 2.331 120 Y HA 0.345 4.897 4.550 0.003 0.000 0.326 120 Y C -0.838 174.970 175.900 -0.154 0.000 1.020 120 Y CA -0.448 57.519 58.100 -0.222 0.000 1.136 120 Y CB 0.855 39.108 38.460 -0.343 0.000 1.157 120 Y HN 0.683 nan 8.280 nan 0.000 0.444 121 H N 5.669 123.986 119.070 -1.255 0.000 2.591 121 H HA 0.128 4.686 4.556 0.003 0.000 0.241 121 H C -0.454 174.502 175.328 -0.620 0.000 1.292 121 H CA -0.160 55.446 56.048 -0.737 0.000 1.022 121 H CB 0.438 29.885 29.762 -0.526 0.000 1.875 121 H HN 0.823 nan 8.280 nan 0.000 0.570 122 D N 1.286 121.256 120.400 -0.717 0.000 2.903 122 D HA -0.179 4.463 4.640 0.003 0.000 0.210 122 D C -0.190 176.053 176.300 -0.094 0.000 1.263 122 D CA 0.720 54.532 54.000 -0.314 0.000 0.661 122 D CB -0.933 39.864 40.800 -0.005 0.000 0.936 122 D HN 0.420 nan 8.370 nan 0.000 0.392 123 S N -2.136 113.545 115.700 -0.031 0.000 2.677 123 S HA 0.763 5.235 4.470 0.003 0.000 0.304 123 S C 1.330 176.033 174.600 0.171 0.000 1.108 123 S CA -0.400 57.862 58.200 0.103 0.000 0.944 123 S CB 2.047 65.364 63.200 0.195 0.000 1.127 123 S HN 0.345 nan 8.310 nan 0.000 0.511 124 A N 1.136 124.028 122.820 0.120 0.000 1.859 124 A HA -0.127 4.195 4.320 0.003 0.000 0.217 124 A C 1.900 179.591 177.584 0.178 0.000 1.198 124 A CA 2.192 54.299 52.037 0.117 0.000 0.629 124 A CB -1.539 17.497 19.000 0.060 0.000 0.830 124 A HN 0.919 nan 8.150 nan 0.000 0.446 125 E N -0.894 119.388 120.200 0.136 0.000 2.077 125 E HA -0.138 4.214 4.350 0.003 0.000 0.193 125 E C 1.835 178.558 176.600 0.204 0.000 0.989 125 E CA 1.556 58.028 56.400 0.120 0.000 0.800 125 E CB -0.438 29.268 29.700 0.010 0.000 0.746 125 E HN 0.830 nan 8.360 nan 0.000 0.452 126 H N -0.593 118.605 119.070 0.214 0.000 2.253 126 H HA -0.140 4.418 4.556 0.003 0.000 0.296 126 H C 2.188 177.894 175.328 0.630 0.000 1.074 126 H CA 1.999 58.260 56.048 0.356 0.000 1.263 126 H CB -0.152 29.641 29.762 0.052 0.000 1.363 126 H HN 0.219 nan 8.280 nan 0.000 0.489 127 H N 0.954 120.348 119.070 0.540 0.000 2.319 127 H HA -0.169 4.389 4.556 0.004 0.000 0.297 127 H C 2.515 178.112 175.328 0.449 0.000 1.097 127 H CA 2.094 58.469 56.048 0.546 0.000 1.285 127 H CB -0.033 29.925 29.762 0.327 0.000 1.368 127 H HN 0.287 nan 8.280 nan 0.000 0.495 128 R N -0.562 120.210 120.500 0.453 0.000 2.081 128 R HA -0.153 4.189 4.340 0.003 0.000 0.235 128 R C 2.450 178.917 176.300 0.279 0.000 1.131 128 R CA 1.547 57.837 56.100 0.317 0.000 0.960 128 R CB -0.634 29.789 30.300 0.205 0.000 0.856 128 R HN 0.265 nan 8.270 nan 0.000 0.436 129 F N 0.619 120.649 119.950 0.134 0.000 2.046 129 F HA -0.194 4.334 4.527 0.002 0.000 0.297 129 F C 1.515 177.253 175.800 -0.103 0.000 1.123 129 F CA 1.840 59.806 58.000 -0.056 0.000 1.199 129 F CB -0.388 38.467 39.000 -0.241 0.000 0.972 129 F HN -0.022 nan 8.300 nan 0.000 0.474 130 F N -1.157 118.975 119.950 0.302 0.000 2.407 130 F HA -0.078 4.451 4.527 0.003 0.000 0.299 130 F C 2.125 177.843 175.800 -0.137 0.000 1.097 130 F CA 0.897 58.933 58.000 0.060 0.000 1.422 130 F CB -0.982 37.950 39.000 -0.114 0.000 1.067 130 F HN 0.066 nan 8.300 nan 0.000 0.539 131 F N 1.412 121.323 119.950 -0.065 0.000 2.146 131 F HA -0.156 4.373 4.527 0.004 0.000 0.298 131 F C 2.098 177.877 175.800 -0.035 0.000 1.096 131 F CA 1.726 59.661 58.000 -0.109 0.000 1.275 131 F CB -0.305 38.681 39.000 -0.023 0.000 1.008 131 F HN -0.037 nan 8.300 nan 0.000 0.480 132 E N -1.182 119.078 120.200 0.100 0.000 2.033 132 E HA -0.222 4.130 4.350 0.003 0.000 0.189 132 E C 2.177 178.708 176.600 -0.114 0.000 0.979 132 E CA 1.048 57.437 56.400 -0.018 0.000 0.802 132 E CB -0.690 29.002 29.700 -0.014 0.000 0.763 132 E HN 0.515 nan 8.360 nan 0.000 0.449 133 H N -0.257 118.632 119.070 -0.301 0.000 2.422 133 H HA -0.137 4.420 4.556 0.002 0.000 0.298 133 H C 1.781 177.068 175.328 -0.068 0.000 1.098 133 H CA 1.055 56.933 56.048 -0.282 0.000 1.315 133 H CB 0.046 29.500 29.762 -0.513 0.000 1.382 133 H HN 0.118 nan 8.280 nan 0.000 0.523 134 F N 1.071 120.883 119.950 -0.231 0.000 2.269 134 F HA -0.192 4.337 4.527 0.004 0.000 0.301 134 F C 2.892 178.534 175.800 -0.263 0.000 1.082 134 F CA 1.733 59.585 58.000 -0.247 0.000 1.360 134 F CB -0.673 38.164 39.000 -0.271 0.000 1.041 134 F HN 0.284 nan 8.300 nan 0.000 0.512 135 T N -3.224 111.246 114.554 -0.139 0.000 2.821 135 T HA -0.129 4.223 4.350 0.003 0.000 0.267 135 T C 2.113 176.699 174.700 -0.192 0.000 1.046 135 T CA 1.397 63.404 62.100 -0.155 0.000 1.139 135 T CB -1.108 67.674 68.868 -0.142 0.000 0.871 135 T HN 0.072 nan 8.240 nan 0.000 0.454 136 V N 2.090 121.841 119.914 -0.272 0.000 2.332 136 V HA -0.161 3.961 4.120 0.003 0.000 0.248 136 V C 2.862 178.771 176.094 -0.308 0.000 1.055 136 V CA 1.753 63.869 62.300 -0.307 0.000 1.038 136 V CB -0.553 30.992 31.823 -0.464 0.000 0.651 136 V HN 0.434 nan 8.190 nan 0.000 0.450 137 K N 0.662 120.817 120.400 -0.407 0.000 2.148 137 K HA -0.046 4.276 4.320 0.003 0.000 0.204 137 K C 2.231 178.678 176.600 -0.255 0.000 1.050 137 K CA 1.381 57.451 56.287 -0.361 0.000 0.942 137 K CB -1.020 31.162 32.500 -0.529 0.000 0.724 137 K HN 0.540 nan 8.250 nan 0.000 0.446 138 G N 1.754 110.424 108.800 -0.216 0.000 2.402 138 G HA2 -0.325 3.637 3.960 0.003 0.000 0.216 138 G HA3 -0.325 3.637 3.960 0.003 0.000 0.216 138 G C 1.944 176.863 174.900 0.031 0.000 1.162 138 G CA 1.806 46.864 45.100 -0.070 0.000 0.777 138 G HN 0.447 nan 8.290 nan 0.000 0.539 139 K N 1.051 121.424 120.400 -0.044 0.000 2.057 139 K HA -0.032 4.289 4.320 0.003 0.000 0.207 139 K C 2.173 178.752 176.600 -0.036 0.000 1.049 139 K CA 1.891 58.151 56.287 -0.044 0.000 0.931 139 K CB -0.752 31.703 32.500 -0.075 0.000 0.714 139 K HN 0.581 nan 8.250 nan 0.000 0.440 140 E N -0.096 120.068 120.200 -0.061 0.000 2.077 140 E HA -0.073 4.279 4.350 0.003 0.000 0.193 140 E C 2.514 179.106 176.600 -0.014 0.000 0.989 140 E CA 0.848 57.217 56.400 -0.052 0.000 0.800 140 E CB -0.262 29.390 29.700 -0.081 0.000 0.746 140 E HN 0.595 nan 8.360 nan 0.000 0.452 141 A N 1.736 124.561 122.820 0.009 0.000 1.908 141 A HA -0.170 4.152 4.320 0.003 0.000 0.218 141 A C 2.412 180.136 177.584 0.233 0.000 1.181 141 A CA 1.819 53.892 52.037 0.060 0.000 0.627 141 A CB -0.732 18.244 19.000 -0.041 0.000 0.818 141 A HN 0.300 nan 8.150 nan 0.000 0.445 142 A N 0.116 123.110 122.820 0.290 0.000 1.851 142 A HA -0.207 4.115 4.320 0.003 0.000 0.216 142 A C 2.224 179.768 177.584 -0.066 0.000 1.195 142 A CA 1.681 53.736 52.037 0.030 0.000 0.622 142 A CB -0.621 18.242 19.000 -0.228 0.000 0.831 142 A HN 0.565 nan 8.150 nan 0.000 0.444 143 R N -0.408 120.055 120.500 -0.063 0.000 2.117 143 R HA -0.152 4.190 4.340 0.003 0.000 0.243 143 R C 2.424 178.697 176.300 -0.045 0.000 1.143 143 R CA 1.306 57.365 56.100 -0.069 0.000 0.968 143 R CB -0.602 29.668 30.300 -0.051 0.000 0.863 143 R HN 0.536 nan 8.270 nan 0.000 0.444 144 A N 0.920 123.731 122.820 -0.015 0.000 1.877 144 A HA -0.219 4.103 4.320 0.003 0.000 0.216 144 A C 2.466 180.050 177.584 -0.000 0.000 1.186 144 A CA 1.539 53.572 52.037 -0.005 0.000 0.620 144 A CB -1.082 17.918 19.000 -0.001 0.000 0.822 144 A HN 0.567 nan 8.150 nan 0.000 0.443 145 C N -0.867 118.446 119.300 0.021 0.000 2.413 145 C HA -0.078 4.384 4.460 0.003 0.000 0.276 145 C C 2.675 177.626 174.990 -0.066 0.000 1.236 145 C CA 1.434 60.463 59.018 0.018 0.000 1.735 145 C CB -1.399 26.407 27.740 0.110 0.000 2.031 145 C HN 0.405 nan 8.230 nan 0.000 0.474 146 V N 0.863 120.671 119.914 -0.177 0.000 2.343 146 V HA -0.203 3.919 4.120 0.003 0.000 0.247 146 V C 2.458 178.533 176.094 -0.031 0.000 1.051 146 V CA 2.537 64.707 62.300 -0.217 0.000 1.036 146 V CB -0.832 30.828 31.823 -0.272 0.000 0.654 146 V HN 0.615 nan 8.190 nan 0.000 0.451 147 E N -0.374 119.810 120.200 -0.027 0.000 2.072 147 E HA -0.213 4.139 4.350 0.003 0.000 0.191 147 E C 2.117 178.730 176.600 0.022 0.000 0.985 147 E CA 1.400 57.803 56.400 0.004 0.000 0.801 147 E CB -0.245 29.452 29.700 -0.006 0.000 0.750 147 E HN 0.520 nan 8.360 nan 0.000 0.452 148 I N 1.141 121.723 120.570 0.020 0.000 2.226 148 I HA -0.252 3.920 4.170 0.003 0.000 0.245 148 I C 1.900 178.046 176.117 0.049 0.000 1.100 148 I CA 1.387 62.705 61.300 0.030 0.000 1.374 148 I CB -0.090 37.927 38.000 0.027 0.000 1.057 148 I HN 0.081 nan 8.210 nan 0.000 0.413 149 L N 0.089 121.356 121.223 0.073 0.000 2.046 149 L HA -0.193 4.149 4.340 0.003 0.000 0.208 149 L C 2.674 179.601 176.870 0.095 0.000 1.077 149 L CA 1.349 56.254 54.840 0.108 0.000 0.747 149 L CB -1.006 41.169 42.059 0.193 0.000 0.896 149 L HN 0.344 nan 8.230 nan 0.000 0.432 150 A N 0.150 123.026 122.820 0.092 0.000 1.858 150 A HA -0.202 4.120 4.320 0.003 0.000 0.216 150 A C 2.553 180.164 177.584 0.045 0.000 1.190 150 A CA 1.821 53.901 52.037 0.071 0.000 0.617 150 A CB -0.839 18.200 19.000 0.063 0.000 0.827 150 A HN 0.397 nan 8.150 nan 0.000 0.443 151 A N -0.166 122.677 122.820 0.037 0.000 1.948 151 A HA -0.226 4.096 4.320 0.003 0.000 0.220 151 A C 2.249 179.849 177.584 0.026 0.000 1.177 151 A CA 1.726 53.779 52.037 0.026 0.000 0.636 151 A CB -0.527 18.486 19.000 0.022 0.000 0.815 151 A HN 0.588 nan 8.150 nan 0.000 0.449 152 R N -0.963 119.557 120.500 0.033 0.000 2.081 152 R HA -0.083 4.258 4.340 0.003 0.000 0.235 152 R C 2.446 178.761 176.300 0.026 0.000 1.131 152 R CA 1.587 57.705 56.100 0.029 0.000 0.960 152 R CB -0.727 29.595 30.300 0.036 0.000 0.856 152 R HN 0.683 nan 8.270 nan 0.000 0.436 153 E N 2.250 122.468 120.200 0.030 0.000 2.219 153 E HA -0.240 4.111 4.350 0.003 0.000 0.198 153 E C 1.732 178.342 176.600 0.017 0.000 0.998 153 E CA 1.748 58.162 56.400 0.023 0.000 0.818 153 E CB -0.545 29.169 29.700 0.024 0.000 0.741 153 E HN 0.489 nan 8.360 nan 0.000 0.477 154 K N -0.748 119.662 120.400 0.017 0.000 2.103 154 K HA 0.144 4.466 4.320 0.003 0.000 0.204 154 K C 1.350 177.957 176.600 0.011 0.000 1.052 154 K CA 0.365 56.660 56.287 0.013 0.000 0.945 154 K CB -0.322 32.186 32.500 0.012 0.000 0.722 154 K HN 0.414 nan 8.250 nan 0.000 0.443 155 I N 0.000 120.577 120.570 0.012 0.000 2.984 155 I HA 0.000 4.172 4.170 0.003 0.000 0.288 155 I CA 0.000 61.306 61.300 0.011 0.000 1.566 155 I CB 0.000 38.007 38.000 0.012 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494