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 2zfo_1_C DATA FIRST_RESID 1 DATA SEQUENCE SSCcSSEDRA NVMHNWDAAW SAAYSDRRVA LAQAVFASLF SRDAAAQGLF DATA SEQUENCE SGVSADNPDS ADFRAHCVRV VNGLDVAINM LNDPAVLNEQ LAHLSAQHQA DATA SEQUENCE RAGVAAAHFD VMAEAFAEVM PQVSSCFSSD SWNRcFARIA NGISAGL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.590 174.600 -0.016 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 2 S N 0.703 116.393 115.700 -0.017 0.000 2.681 2 S HA 0.794 5.264 4.470 0.001 0.000 0.270 2 S C -0.233 174.350 174.600 -0.029 0.000 1.209 2 S CA -0.513 57.676 58.200 -0.017 0.000 0.988 2 S CB 0.612 63.805 63.200 -0.012 0.000 1.006 2 S HN 0.882 nan 8.310 nan 0.000 0.558 3 C N 0.568 119.850 119.300 -0.030 0.000 2.498 3 C HA 0.608 5.069 4.460 0.001 0.000 0.316 3 C C 0.339 175.302 174.990 -0.045 0.000 1.209 3 C CA -1.017 57.978 59.018 -0.039 0.000 1.518 3 C CB 0.722 28.442 27.740 -0.032 0.000 2.147 3 C HN 1.047 nan 8.230 nan 0.000 0.483 4 c N 5.041 123.606 118.600 -0.060 0.000 2.192 4 c HA 0.557 5.128 4.570 0.001 0.000 0.337 4 c C 1.061 175.118 174.090 -0.054 0.000 1.103 4 c CA -0.142 56.146 56.329 -0.068 0.000 1.581 4 c CB -1.894 40.556 42.510 -0.101 0.000 2.070 4 c HN 1.028 nan 8.230 nan 0.000 0.485 5 S N 4.666 120.342 115.700 -0.041 0.000 2.608 5 S HA 0.175 4.646 4.470 0.001 0.000 0.261 5 S C 1.229 175.812 174.600 -0.028 0.000 1.314 5 S CA 0.246 58.427 58.200 -0.031 0.000 0.992 5 S CB 0.998 64.184 63.200 -0.023 0.000 0.935 5 S HN 0.811 nan 8.310 nan 0.000 0.564 6 S N 1.250 116.936 115.700 -0.022 0.000 2.370 6 S HA -0.140 4.331 4.470 0.001 0.000 0.226 6 S C 1.783 176.376 174.600 -0.011 0.000 1.033 6 S CA 1.905 60.095 58.200 -0.017 0.000 1.011 6 S CB -0.714 62.478 63.200 -0.014 0.000 0.852 6 S HN 0.834 nan 8.310 nan 0.000 0.457 7 E N 1.231 121.425 120.200 -0.010 0.000 2.072 7 E HA -0.086 4.265 4.350 0.001 0.000 0.191 7 E C 1.771 178.370 176.600 -0.002 0.000 0.985 7 E CA 1.021 57.418 56.400 -0.005 0.000 0.801 7 E CB -0.240 29.456 29.700 -0.007 0.000 0.750 7 E HN 0.316 nan 8.360 nan 0.000 0.452 8 D N 0.485 120.879 120.400 -0.011 0.000 2.092 8 D HA -0.185 4.456 4.640 0.001 0.000 0.193 8 D C 2.027 178.323 176.300 -0.006 0.000 0.994 8 D CA 1.507 55.499 54.000 -0.014 0.000 0.828 8 D CB -0.273 40.508 40.800 -0.032 0.000 0.963 8 D HN 0.293 nan 8.370 nan 0.000 0.450 9 R N 0.951 121.440 120.500 -0.018 0.000 2.115 9 R HA 0.098 4.439 4.340 0.001 0.000 0.230 9 R C 2.202 178.520 176.300 0.030 0.000 1.111 9 R CA 1.343 57.433 56.100 -0.015 0.000 0.976 9 R CB -0.473 29.804 30.300 -0.040 0.000 0.870 9 R HN 0.064 nan 8.270 nan 0.000 0.445 10 A N 2.290 125.129 122.820 0.033 0.000 1.902 10 A HA -0.232 4.089 4.320 0.001 0.000 0.217 10 A C 2.168 179.815 177.584 0.104 0.000 1.181 10 A CA 1.581 53.653 52.037 0.058 0.000 0.623 10 A CB -0.812 18.206 19.000 0.030 0.000 0.818 10 A HN 0.540 nan 8.150 nan 0.000 0.443 11 N N 0.411 119.162 118.700 0.086 0.000 2.084 11 N HA -0.135 4.606 4.740 0.001 0.000 0.190 11 N C 1.748 177.377 175.510 0.198 0.000 1.030 11 N CA 2.016 55.141 53.050 0.124 0.000 0.849 11 N CB -0.281 38.247 38.487 0.068 0.000 1.012 11 N HN 0.211 nan 8.380 nan 0.000 0.423 12 V N 1.910 121.925 119.914 0.167 0.000 2.295 12 V HA -0.218 3.903 4.120 0.001 0.000 0.246 12 V C 2.696 178.977 176.094 0.312 0.000 1.049 12 V CA 1.861 64.311 62.300 0.251 0.000 1.024 12 V CB -0.566 31.324 31.823 0.113 0.000 0.648 12 V HN 0.376 nan 8.190 nan 0.000 0.447 13 M N -0.552 119.180 119.600 0.219 0.000 2.080 13 M HA -0.253 4.227 4.480 0.001 0.000 0.260 13 M C 2.284 178.771 176.300 0.311 0.000 1.068 13 M CA 2.501 57.950 55.300 0.247 0.000 1.109 13 M CB -0.411 32.285 32.600 0.160 0.000 1.342 13 M HN 0.582 nan 8.290 nan 0.000 0.405 14 H N -0.203 118.982 119.070 0.193 0.000 2.293 14 H HA -0.172 4.385 4.556 0.003 0.000 0.300 14 H C 1.726 177.177 175.328 0.204 0.000 1.082 14 H CA 2.659 58.810 56.048 0.172 0.000 1.308 14 H CB -0.328 29.508 29.762 0.123 0.000 1.375 14 H HN 0.474 nan 8.280 nan 0.000 0.495 15 N N -0.191 118.604 118.700 0.159 0.000 2.084 15 N HA -0.182 4.559 4.740 0.001 0.000 0.190 15 N C 2.034 177.659 175.510 0.193 0.000 1.030 15 N CA 1.452 54.586 53.050 0.139 0.000 0.849 15 N CB -0.510 38.159 38.487 0.303 0.000 1.012 15 N HN 0.598 nan 8.380 nan 0.000 0.423 16 W N 1.496 122.918 121.300 0.204 0.000 2.333 16 W HA -0.178 4.482 4.660 0.001 0.000 0.316 16 W C 0.751 177.396 176.519 0.210 0.000 1.215 16 W CA 1.534 59.026 57.345 0.245 0.000 1.278 16 W CB -0.490 29.152 29.460 0.303 0.000 1.154 16 W HN 0.111 nan 8.180 nan 0.000 0.486 17 D N 0.678 121.186 120.400 0.180 0.000 2.178 17 D HA -0.128 4.513 4.640 0.001 0.000 0.201 17 D C 2.303 178.601 176.300 -0.004 0.000 0.980 17 D CA 1.791 55.848 54.000 0.094 0.000 0.842 17 D CB -0.715 40.198 40.800 0.189 0.000 0.948 17 D HN 0.196 nan 8.370 nan 0.000 0.472 18 A N 0.402 123.178 122.820 -0.074 0.000 2.067 18 A HA 0.064 4.385 4.320 0.001 0.000 0.219 18 A C 2.165 179.700 177.584 -0.081 0.000 1.158 18 A CA 1.816 53.813 52.037 -0.066 0.000 0.661 18 A CB -0.180 18.713 19.000 -0.178 0.000 0.801 18 A HN 0.246 nan 8.150 nan 0.000 0.452 19 A N -2.397 120.325 122.820 -0.164 0.000 1.942 19 A HA 0.081 4.402 4.320 0.001 0.000 0.209 19 A C 1.969 179.441 177.584 -0.187 0.000 1.214 19 A CA 0.619 52.517 52.037 -0.232 0.000 0.686 19 A CB -0.560 18.288 19.000 -0.254 0.000 0.871 19 A HN 0.756 nan 8.150 nan 0.000 0.460 20 W N 1.262 122.241 121.300 -0.536 0.000 3.003 20 W HA 0.172 4.832 4.660 0.001 0.000 0.257 20 W C 0.732 177.183 176.519 -0.113 0.000 1.308 20 W CA 0.808 57.895 57.345 -0.431 0.000 1.529 20 W CB 0.034 29.014 29.460 -0.799 0.000 1.115 20 W HN 0.309 nan 8.180 nan 0.000 0.659 21 S N 1.202 116.929 115.700 0.045 0.000 2.599 21 S HA 0.022 4.492 4.470 0.001 0.000 0.303 21 S C 1.289 175.835 174.600 -0.091 0.000 1.267 21 S CA 0.609 58.827 58.200 0.030 0.000 1.055 21 S CB 1.268 64.502 63.200 0.056 0.000 0.790 21 S HN 0.254 nan 8.310 nan 0.000 0.500 22 A N 4.707 127.461 122.820 -0.109 0.000 2.178 22 A HA 0.166 4.487 4.320 0.001 0.000 0.218 22 A C 2.301 179.789 177.584 -0.160 0.000 1.157 22 A CA 1.521 53.473 52.037 -0.141 0.000 0.689 22 A CB -1.034 17.916 19.000 -0.083 0.000 0.787 22 A HN 1.223 nan 8.150 nan 0.000 0.465 23 A N -1.091 121.590 122.820 -0.231 0.000 1.969 23 A HA 0.120 4.440 4.320 0.001 0.000 0.218 23 A C 0.937 178.280 177.584 -0.401 0.000 1.169 23 A CA 0.587 52.409 52.037 -0.358 0.000 0.635 23 A CB -0.415 18.265 19.000 -0.534 0.000 0.810 23 A HN 0.535 nan 8.150 nan 0.000 0.445 24 Y N -0.541 119.687 120.300 -0.119 0.000 2.374 24 Y HA 0.513 5.063 4.550 0.001 0.000 0.322 24 Y C 0.718 176.532 175.900 -0.144 0.000 1.275 24 Y CA -0.467 57.559 58.100 -0.123 0.000 1.307 24 Y CB 1.091 39.470 38.460 -0.135 0.000 1.282 24 Y HN 0.015 nan 8.280 nan 0.000 0.509 25 S N 0.208 115.950 115.700 0.071 0.000 2.566 25 S HA 0.265 4.736 4.470 0.001 0.000 0.298 25 S C -0.596 173.979 174.600 -0.041 0.000 1.083 25 S CA -0.754 57.433 58.200 -0.022 0.000 0.978 25 S CB 1.435 64.621 63.200 -0.023 0.000 1.073 25 S HN 0.820 nan 8.310 nan 0.000 0.491 26 D N 0.100 120.457 120.400 -0.072 0.000 2.880 26 D HA -0.168 4.472 4.640 0.001 0.000 0.198 26 D C 1.128 177.372 176.300 -0.093 0.000 1.059 26 D CA 1.495 55.452 54.000 -0.073 0.000 1.019 26 D CB -0.467 40.303 40.800 -0.049 0.000 1.112 26 D HN 0.541 nan 8.370 nan 0.000 0.424 27 R N 0.229 120.653 120.500 -0.127 0.000 2.093 27 R HA 0.133 4.474 4.340 0.001 0.000 0.224 27 R C 2.345 178.553 176.300 -0.154 0.000 1.101 27 R CA 0.713 56.727 56.100 -0.144 0.000 0.979 27 R CB 0.015 30.203 30.300 -0.188 0.000 0.877 27 R HN 0.230 nan 8.270 nan 0.000 0.441 28 R N 0.473 120.785 120.500 -0.313 0.000 2.080 28 R HA -0.111 4.230 4.340 0.001 0.000 0.236 28 R C 2.323 178.592 176.300 -0.052 0.000 1.137 28 R CA 1.630 57.457 56.100 -0.455 0.000 0.943 28 R CB -0.629 29.122 30.300 -0.916 0.000 0.846 28 R HN 0.040 nan 8.270 nan 0.000 0.431 29 V N 1.135 121.005 119.914 -0.073 0.000 2.343 29 V HA -0.264 3.857 4.120 0.001 0.000 0.247 29 V C 2.490 178.598 176.094 0.023 0.000 1.051 29 V CA 1.996 64.293 62.300 -0.006 0.000 1.036 29 V CB -0.782 31.026 31.823 -0.025 0.000 0.654 29 V HN 0.443 nan 8.190 nan 0.000 0.451 30 A N -0.476 122.343 122.820 -0.001 0.000 1.877 30 A HA -0.207 4.114 4.320 0.001 0.000 0.216 30 A C 2.271 179.865 177.584 0.018 0.000 1.186 30 A CA 2.186 54.223 52.037 -0.000 0.000 0.620 30 A CB -0.546 18.436 19.000 -0.029 0.000 0.822 30 A HN 0.499 nan 8.150 nan 0.000 0.443 31 L N -0.826 120.429 121.223 0.055 0.000 2.005 31 L HA -0.102 4.239 4.340 0.001 0.000 0.207 31 L C 2.841 179.768 176.870 0.095 0.000 1.072 31 L CA 1.514 56.403 54.840 0.082 0.000 0.744 31 L CB -0.389 41.784 42.059 0.190 0.000 0.895 31 L HN 0.379 nan 8.230 nan 0.000 0.433 32 A N -0.874 122.076 122.820 0.216 0.000 1.933 32 A HA -0.256 4.065 4.320 0.001 0.000 0.218 32 A C 2.131 179.793 177.584 0.131 0.000 1.175 32 A CA 1.710 53.865 52.037 0.197 0.000 0.628 32 A CB -0.544 18.631 19.000 0.292 0.000 0.814 32 A HN 0.634 nan 8.150 nan 0.000 0.444 33 Q N -0.845 119.005 119.800 0.083 0.000 2.119 33 Q HA -0.092 4.249 4.340 0.001 0.000 0.201 33 Q C 2.393 178.431 176.000 0.063 0.000 0.972 33 Q CA 1.235 57.098 55.803 0.101 0.000 0.847 33 Q CB -0.326 28.469 28.738 0.096 0.000 0.903 33 Q HN 0.701 nan 8.270 nan 0.000 0.433 34 A N 0.141 122.955 122.820 -0.009 0.000 1.930 34 A HA -0.106 4.215 4.320 0.001 0.000 0.217 34 A C 2.276 179.754 177.584 -0.177 0.000 1.175 34 A CA 0.994 52.986 52.037 -0.076 0.000 0.627 34 A CB -0.500 18.445 19.000 -0.092 0.000 0.815 34 A HN 0.198 nan 8.150 nan 0.000 0.443 35 V N -1.305 118.452 119.914 -0.261 0.000 2.295 35 V HA -0.240 3.881 4.120 0.001 0.000 0.246 35 V C 2.282 178.028 176.094 -0.580 0.000 1.049 35 V CA 2.088 64.068 62.300 -0.534 0.000 1.024 35 V CB -0.895 30.416 31.823 -0.852 0.000 0.648 35 V HN 0.584 nan 8.190 nan 0.000 0.447 36 F N 0.446 120.151 119.950 -0.409 0.000 2.234 36 F HA -0.052 4.476 4.527 0.001 0.000 0.299 36 F C 2.381 177.817 175.800 -0.607 0.000 1.087 36 F CA 1.221 58.861 58.000 -0.600 0.000 1.340 36 F CB -0.676 38.040 39.000 -0.472 0.000 1.031 36 F HN 0.085 nan 8.300 nan 0.000 0.500 37 A N -1.199 121.538 122.820 -0.138 0.000 1.933 37 A HA -0.202 4.119 4.320 0.001 0.000 0.218 37 A C 2.342 179.873 177.584 -0.088 0.000 1.175 37 A CA 1.961 53.969 52.037 -0.048 0.000 0.628 37 A CB -1.094 17.907 19.000 0.003 0.000 0.814 37 A HN 0.328 nan 8.150 nan 0.000 0.444 38 S N -0.798 114.799 115.700 -0.171 0.000 2.371 38 S HA -0.115 4.355 4.470 0.001 0.000 0.224 38 S C 1.947 176.459 174.600 -0.147 0.000 1.029 38 S CA 1.348 59.458 58.200 -0.151 0.000 0.978 38 S CB -0.462 62.618 63.200 -0.200 0.000 0.833 38 S HN 0.494 nan 8.310 nan 0.000 0.466 39 L N 0.958 122.010 121.223 -0.284 0.000 2.012 39 L HA -0.010 4.331 4.340 0.001 0.000 0.210 39 L C 1.916 178.807 176.870 0.036 0.000 1.073 39 L CA 2.072 56.773 54.840 -0.232 0.000 0.748 39 L CB -0.987 40.757 42.059 -0.525 0.000 0.891 39 L HN 0.321 nan 8.230 nan 0.000 0.431 40 F N -0.849 119.093 119.950 -0.014 0.000 2.234 40 F HA -0.074 4.454 4.527 0.002 0.000 0.299 40 F C 2.970 178.777 175.800 0.013 0.000 1.087 40 F CA 1.094 59.109 58.000 0.024 0.000 1.340 40 F CB -1.615 37.407 39.000 0.037 0.000 1.031 40 F HN 0.249 nan 8.300 nan 0.000 0.500 41 S N -0.091 115.711 115.700 0.170 0.000 2.402 41 S HA -0.122 4.348 4.470 0.001 0.000 0.229 41 S C 2.205 176.848 174.600 0.071 0.000 1.021 41 S CA 1.001 59.256 58.200 0.092 0.000 0.974 41 S CB -0.022 63.202 63.200 0.041 0.000 0.800 41 S HN 0.342 nan 8.310 nan 0.000 0.484 42 R N 0.123 120.662 120.500 0.066 0.000 2.127 42 R HA 0.177 4.518 4.340 0.001 0.000 0.217 42 R C -0.076 176.276 176.300 0.086 0.000 1.074 42 R CA 1.023 57.157 56.100 0.057 0.000 0.991 42 R CB 0.108 30.427 30.300 0.032 0.000 0.895 42 R HN 0.247 nan 8.270 nan 0.000 0.450 43 D N -0.445 120.034 120.400 0.131 0.000 2.378 43 D HA 0.244 4.885 4.640 0.001 0.000 0.265 43 D C 0.382 176.779 176.300 0.161 0.000 1.229 43 D CA -0.243 53.849 54.000 0.153 0.000 0.914 43 D CB 1.227 42.150 40.800 0.204 0.000 1.140 43 D HN 0.064 nan 8.370 nan 0.000 0.516 44 A N 2.999 125.882 122.820 0.105 0.000 1.927 44 A HA -0.147 4.173 4.320 0.001 0.000 0.220 44 A C 2.096 179.701 177.584 0.036 0.000 1.185 44 A CA 2.142 54.215 52.037 0.060 0.000 0.639 44 A CB -0.440 18.581 19.000 0.036 0.000 0.820 44 A HN 0.589 nan 8.150 nan 0.000 0.451 45 A N -0.563 122.299 122.820 0.071 0.000 2.067 45 A HA 0.255 4.575 4.320 0.001 0.000 0.219 45 A C 2.411 180.043 177.584 0.081 0.000 1.158 45 A CA 1.689 53.767 52.037 0.068 0.000 0.661 45 A CB -0.842 18.218 19.000 0.101 0.000 0.801 45 A HN 1.099 nan 8.150 nan 0.000 0.452 46 A N -0.458 122.450 122.820 0.147 0.000 1.917 46 A HA -0.291 4.030 4.320 0.001 0.000 0.219 46 A C 2.143 179.859 177.584 0.220 0.000 1.182 46 A CA 1.910 54.069 52.037 0.204 0.000 0.633 46 A CB -0.654 18.566 19.000 0.367 0.000 0.819 46 A HN 0.647 nan 8.150 nan 0.000 0.448 47 Q N -0.746 118.968 119.800 -0.143 0.000 2.152 47 Q HA -0.179 4.162 4.340 0.001 0.000 0.206 47 Q C 2.029 177.951 176.000 -0.129 0.000 0.985 47 Q CA 1.712 57.147 55.803 -0.613 0.000 0.863 47 Q CB -0.611 27.518 28.738 -1.016 0.000 0.904 47 Q HN 0.642 nan 8.270 nan 0.000 0.422 48 G N 0.908 109.654 108.800 -0.090 0.000 2.469 48 G HA2 -0.266 3.695 3.960 0.001 0.000 0.220 48 G HA3 -0.266 3.695 3.960 0.001 0.000 0.220 48 G C 1.265 176.122 174.900 -0.071 0.000 1.136 48 G CA 0.989 46.051 45.100 -0.064 0.000 0.759 48 G HN 0.373 nan 8.290 nan 0.000 0.562 49 L N -0.867 120.288 121.223 -0.113 0.000 2.362 49 L HA 0.127 4.468 4.340 0.001 0.000 0.219 49 L C 0.911 177.460 176.870 -0.535 0.000 1.134 49 L CA 0.275 54.911 54.840 -0.341 0.000 0.807 49 L CB -0.110 41.632 42.059 -0.529 0.000 0.927 49 L HN 0.131 nan 8.230 nan 0.000 0.447 50 F N -1.264 118.687 119.950 0.003 0.000 2.942 50 F HA 0.128 4.656 4.527 0.001 0.000 0.324 50 F C 1.812 177.579 175.800 -0.054 0.000 1.265 50 F CA -0.274 57.719 58.000 -0.011 0.000 1.255 50 F CB -0.162 38.917 39.000 0.133 0.000 1.048 50 F HN -0.026 nan 8.300 nan 0.000 0.512 51 S N -1.039 114.670 115.700 0.015 0.000 2.436 51 S HA -0.043 4.427 4.470 0.001 0.000 0.228 51 S C 2.167 176.770 174.600 0.005 0.000 1.014 51 S CA 0.845 59.041 58.200 -0.005 0.000 0.950 51 S CB -0.511 62.669 63.200 -0.032 0.000 0.784 51 S HN 0.445 nan 8.310 nan 0.000 0.504 52 G N 1.223 110.023 108.800 -0.000 0.000 2.848 52 G HA2 0.205 4.166 3.960 0.001 0.000 0.208 52 G HA3 0.205 4.166 3.960 0.001 0.000 0.208 52 G C 0.886 175.806 174.900 0.033 0.000 1.152 52 G CA 0.629 45.734 45.100 0.009 0.000 0.789 52 G HN 0.909 nan 8.290 nan 0.000 0.531 53 V N -4.099 115.847 119.914 0.053 0.000 3.078 53 V HA 0.410 4.531 4.120 0.001 0.000 0.344 53 V C 0.752 176.962 176.094 0.193 0.000 1.409 53 V CA 0.014 62.373 62.300 0.098 0.000 1.146 53 V CB -0.466 31.345 31.823 -0.019 0.000 1.126 53 V HN 0.174 nan 8.190 nan 0.000 0.513 54 S N 0.710 116.470 115.700 0.100 0.000 3.682 54 S HA -0.259 4.212 4.470 0.001 0.000 0.354 54 S C 1.536 176.098 174.600 -0.064 0.000 1.034 54 S CA 0.906 59.134 58.200 0.046 0.000 1.084 54 S CB -1.693 61.552 63.200 0.075 0.000 0.903 54 S HN 1.663 nan 8.310 nan 0.000 0.470 55 A N 1.104 123.849 122.820 -0.125 0.000 2.076 55 A HA -0.152 4.168 4.320 0.001 0.000 0.220 55 A C 1.742 179.005 177.584 -0.534 0.000 1.160 55 A CA 1.871 53.578 52.037 -0.550 0.000 0.653 55 A CB -0.475 18.418 19.000 -0.178 0.000 0.801 55 A HN 0.866 nan 8.150 nan 0.000 0.455 56 D N -1.533 118.697 120.400 -0.284 0.000 2.349 56 D HA -0.001 4.640 4.640 0.001 0.000 0.224 56 D C 0.352 176.549 176.300 -0.172 0.000 1.029 56 D CA 0.418 54.292 54.000 -0.211 0.000 0.879 56 D CB -0.296 40.423 40.800 -0.135 0.000 0.906 56 D HN 0.270 nan 8.370 nan 0.000 0.528 57 N N 0.029 118.616 118.700 -0.188 0.000 2.791 57 N HA 0.238 4.978 4.740 0.001 0.000 0.265 57 N C -2.231 173.221 175.510 -0.096 0.000 1.580 57 N CA -2.034 50.957 53.050 -0.098 0.000 0.809 57 N CB 1.364 39.829 38.487 -0.038 0.000 1.178 57 N HN -0.235 nan 8.380 nan 0.000 0.499 58 P HA -0.099 nan 4.420 nan 0.000 0.217 58 P C 0.149 177.589 177.300 0.233 0.000 1.148 58 P CA 1.243 64.340 63.100 -0.005 0.000 0.834 58 P CB 0.338 32.039 31.700 0.002 0.000 0.783 59 D N -1.343 119.124 120.400 0.112 0.000 2.328 59 D HA 0.020 4.661 4.640 0.001 0.000 0.226 59 D C 0.513 176.871 176.300 0.096 0.000 1.066 59 D CA 0.330 54.392 54.000 0.103 0.000 0.861 59 D CB -0.281 40.554 40.800 0.058 0.000 0.912 59 D HN 0.248 nan 8.370 nan 0.000 0.521 60 S N -0.393 115.377 115.700 0.117 0.000 2.593 60 S HA 0.372 4.843 4.470 0.001 0.000 0.269 60 S C 1.550 176.213 174.600 0.105 0.000 1.334 60 S CA -0.243 58.016 58.200 0.097 0.000 1.015 60 S CB 1.995 65.255 63.200 0.099 0.000 0.912 60 S HN 0.072 nan 8.310 nan 0.000 0.541 61 A N 1.124 123.986 122.820 0.070 0.000 1.933 61 A HA -0.109 4.212 4.320 0.001 0.000 0.218 61 A C 1.803 179.426 177.584 0.065 0.000 1.175 61 A CA 1.947 54.017 52.037 0.054 0.000 0.628 61 A CB -1.309 17.713 19.000 0.037 0.000 0.814 61 A HN 0.991 nan 8.150 nan 0.000 0.444 62 D N -1.362 119.090 120.400 0.087 0.000 2.084 62 D HA -0.184 4.456 4.640 0.001 0.000 0.194 62 D C 1.683 178.066 176.300 0.137 0.000 0.990 62 D CA 1.591 55.652 54.000 0.101 0.000 0.826 62 D CB -0.289 40.573 40.800 0.104 0.000 0.971 62 D HN 0.428 nan 8.370 nan 0.000 0.453 63 F N 0.678 120.644 119.950 0.027 0.000 2.113 63 F HA -0.038 4.490 4.527 0.002 0.000 0.297 63 F C 2.465 178.272 175.800 0.013 0.000 1.103 63 F CA 1.139 59.152 58.000 0.023 0.000 1.248 63 F CB -0.001 39.004 39.000 0.008 0.000 0.999 63 F HN -0.158 nan 8.300 nan 0.000 0.475 64 R N 0.147 120.636 120.500 -0.019 0.000 2.103 64 R HA -0.210 4.131 4.340 0.001 0.000 0.242 64 R C 2.402 178.616 176.300 -0.144 0.000 1.142 64 R CA 1.399 57.436 56.100 -0.105 0.000 0.960 64 R CB -0.855 29.446 30.300 0.001 0.000 0.858 64 R HN 0.396 nan 8.270 nan 0.000 0.439 65 A N 0.264 123.043 122.820 -0.069 0.000 1.930 65 A HA -0.225 4.095 4.320 0.001 0.000 0.217 65 A C 1.914 179.442 177.584 -0.094 0.000 1.175 65 A CA 1.786 53.796 52.037 -0.045 0.000 0.627 65 A CB -0.673 18.331 19.000 0.006 0.000 0.815 65 A HN 0.478 nan 8.150 nan 0.000 0.443 66 H N -0.450 118.486 119.070 -0.222 0.000 2.293 66 H HA -0.178 4.379 4.556 0.002 0.000 0.300 66 H C 2.012 177.088 175.328 -0.419 0.000 1.082 66 H CA 2.356 58.234 56.048 -0.283 0.000 1.308 66 H CB -0.822 28.721 29.762 -0.366 0.000 1.375 66 H HN 0.397 nan 8.280 nan 0.000 0.495 67 C N -0.355 118.414 119.300 -0.885 0.000 2.398 67 C HA -0.138 4.323 4.460 0.001 0.000 0.276 67 C C 3.034 177.905 174.990 -0.199 0.000 1.222 67 C CA 1.106 59.657 59.018 -0.778 0.000 1.746 67 C CB -0.991 26.395 27.740 -0.590 0.000 2.039 67 C HN 0.520 nan 8.230 nan 0.000 0.470 68 V N 0.696 120.566 119.914 -0.074 0.000 2.343 68 V HA -0.215 3.906 4.120 0.001 0.000 0.247 68 V C 2.684 178.899 176.094 0.202 0.000 1.051 68 V CA 2.133 64.539 62.300 0.178 0.000 1.036 68 V CB -0.740 31.140 31.823 0.094 0.000 0.654 68 V HN 0.516 nan 8.190 nan 0.000 0.451 69 R N -0.230 120.292 120.500 0.036 0.000 2.073 69 R HA -0.138 4.202 4.340 0.001 0.000 0.234 69 R C 2.257 178.603 176.300 0.075 0.000 1.134 69 R CA 1.833 57.969 56.100 0.060 0.000 0.952 69 R CB -0.351 29.950 30.300 0.001 0.000 0.850 69 R HN 0.376 nan 8.270 nan 0.000 0.433 70 V N 0.354 120.252 119.914 -0.026 0.000 2.295 70 V HA -0.226 3.895 4.120 0.001 0.000 0.246 70 V C 2.344 178.541 176.094 0.172 0.000 1.049 70 V CA 1.743 64.099 62.300 0.092 0.000 1.024 70 V CB -0.222 31.672 31.823 0.119 0.000 0.648 70 V HN 0.220 nan 8.190 nan 0.000 0.447 71 V N 0.380 120.416 119.914 0.202 0.000 2.515 71 V HA -0.200 3.921 4.120 0.001 0.000 0.250 71 V C 2.212 178.293 176.094 -0.022 0.000 1.058 71 V CA 2.094 64.478 62.300 0.140 0.000 1.064 71 V CB -1.017 30.885 31.823 0.132 0.000 0.675 71 V HN 0.615 nan 8.190 nan 0.000 0.461 72 N N 1.026 119.872 118.700 0.244 0.000 2.309 72 N HA -0.075 4.666 4.740 0.001 0.000 0.182 72 N C 1.851 177.451 175.510 0.149 0.000 1.018 72 N CA 1.215 54.477 53.050 0.353 0.000 0.876 72 N CB -0.294 38.488 38.487 0.492 0.000 0.972 72 N HN 0.401 nan 8.380 nan 0.000 0.434 73 G N 0.326 109.190 108.800 0.106 0.000 2.422 73 G HA2 -0.213 3.747 3.960 0.001 0.000 0.218 73 G HA3 -0.213 3.747 3.960 0.001 0.000 0.218 73 G C 1.398 176.267 174.900 -0.052 0.000 1.146 73 G CA 0.826 45.964 45.100 0.063 0.000 0.769 73 G HN 0.356 nan 8.290 nan 0.000 0.547 74 L N 0.917 122.053 121.223 -0.145 0.000 2.056 74 L HA 0.057 4.398 4.340 0.001 0.000 0.207 74 L C 2.249 178.834 176.870 -0.475 0.000 1.078 74 L CA 2.516 57.128 54.840 -0.380 0.000 0.749 74 L CB -0.643 41.090 42.059 -0.543 0.000 0.901 74 L HN 0.304 nan 8.230 nan 0.000 0.433 75 D N -1.143 119.044 120.400 -0.355 0.000 2.116 75 D HA -0.215 4.425 4.640 0.001 0.000 0.193 75 D C 2.080 178.371 176.300 -0.014 0.000 0.998 75 D CA 1.771 55.713 54.000 -0.098 0.000 0.836 75 D CB -0.040 40.943 40.800 0.304 0.000 0.951 75 D HN 0.200 nan 8.370 nan 0.000 0.449 76 V N 0.574 120.496 119.914 0.013 0.000 2.287 76 V HA -0.248 3.873 4.120 0.001 0.000 0.248 76 V C 2.548 178.609 176.094 -0.053 0.000 1.053 76 V CA 1.929 64.241 62.300 0.021 0.000 1.027 76 V CB -0.955 30.890 31.823 0.036 0.000 0.646 76 V HN 0.406 nan 8.190 nan 0.000 0.447 77 A N -0.376 122.367 122.820 -0.128 0.000 1.898 77 A HA -0.149 4.172 4.320 0.001 0.000 0.216 77 A C 2.188 179.646 177.584 -0.211 0.000 1.181 77 A CA 1.784 53.716 52.037 -0.174 0.000 0.620 77 A CB -0.539 18.320 19.000 -0.235 0.000 0.819 77 A HN 0.487 nan 8.150 nan 0.000 0.442 78 I N 0.260 120.651 120.570 -0.298 0.000 2.208 78 I HA -0.274 3.897 4.170 0.001 0.000 0.245 78 I C 1.782 177.826 176.117 -0.122 0.000 1.097 78 I CA 1.238 62.361 61.300 -0.294 0.000 1.363 78 I CB -0.363 37.349 38.000 -0.482 0.000 1.051 78 I HN 0.377 nan 8.210 nan 0.000 0.413 79 N N 0.384 119.055 118.700 -0.048 0.000 2.550 79 N HA -0.024 4.717 4.740 0.001 0.000 0.186 79 N C 1.459 176.969 175.510 -0.000 0.000 1.110 79 N CA 0.820 53.885 53.050 0.026 0.000 0.912 79 N CB 0.153 38.694 38.487 0.091 0.000 0.968 79 N HN 0.441 nan 8.380 nan 0.000 0.448 80 M N 0.014 119.590 119.600 -0.039 0.000 2.495 80 M HA 0.133 4.613 4.480 0.001 0.000 0.237 80 M C 1.409 177.677 176.300 -0.054 0.000 1.131 80 M CA 0.084 55.359 55.300 -0.041 0.000 1.032 80 M CB 0.242 32.809 32.600 -0.055 0.000 1.513 80 M HN -0.000 nan 8.290 nan 0.000 0.488 81 L N 0.463 121.648 121.223 -0.064 0.000 2.450 81 L HA -0.165 4.175 4.340 0.001 0.000 0.224 81 L C 1.128 177.973 176.870 -0.041 0.000 1.149 81 L CA 0.614 55.413 54.840 -0.069 0.000 0.816 81 L CB -0.467 41.541 42.059 -0.084 0.000 0.932 81 L HN 0.378 nan 8.230 nan 0.000 0.449 82 N N -0.847 117.839 118.700 -0.023 0.000 2.235 82 N HA 0.025 4.766 4.740 0.001 0.000 0.209 82 N C -0.289 175.213 175.510 -0.014 0.000 1.122 82 N CA 0.342 53.385 53.050 -0.012 0.000 0.845 82 N CB 0.388 38.877 38.487 0.004 0.000 1.004 82 N HN 0.087 nan 8.380 nan 0.000 0.499 83 D N -0.780 119.606 120.400 -0.023 0.000 3.118 83 D HA 0.220 4.861 4.640 0.001 0.000 0.259 83 D C -2.182 174.098 176.300 -0.033 0.000 1.292 83 D CA -1.365 52.621 54.000 -0.023 0.000 0.784 83 D CB 0.986 41.777 40.800 -0.016 0.000 1.413 83 D HN -0.108 nan 8.370 nan 0.000 0.583 84 P HA -0.072 nan 4.420 nan 0.000 0.219 84 P C 1.241 178.515 177.300 -0.043 0.000 1.146 84 P CA 1.059 64.129 63.100 -0.049 0.000 0.808 84 P CB 0.376 32.046 31.700 -0.050 0.000 0.779 85 A N -0.736 122.064 122.820 -0.034 0.000 1.933 85 A HA -0.146 4.175 4.320 0.001 0.000 0.218 85 A C 2.242 179.808 177.584 -0.030 0.000 1.175 85 A CA 1.724 53.743 52.037 -0.030 0.000 0.628 85 A CB -1.544 17.443 19.000 -0.023 0.000 0.814 85 A HN 0.062 nan 8.150 nan 0.000 0.444 86 V N -0.476 119.420 119.914 -0.031 0.000 2.407 86 V HA -0.154 3.967 4.120 0.001 0.000 0.245 86 V C 2.419 178.489 176.094 -0.040 0.000 1.041 86 V CA 1.578 63.859 62.300 -0.032 0.000 1.040 86 V CB -0.714 31.093 31.823 -0.028 0.000 0.671 86 V HN 0.573 nan 8.190 nan 0.000 0.455 87 L N 1.188 122.381 121.223 -0.049 0.000 2.042 87 L HA -0.179 4.161 4.340 0.001 0.000 0.210 87 L C 2.162 178.995 176.870 -0.062 0.000 1.076 87 L CA 1.999 56.800 54.840 -0.065 0.000 0.749 87 L CB -0.981 41.027 42.059 -0.084 0.000 0.893 87 L HN 0.310 nan 8.230 nan 0.000 0.432 88 N N -0.259 118.408 118.700 -0.054 0.000 2.166 88 N HA -0.162 4.579 4.740 0.001 0.000 0.186 88 N C 1.731 177.222 175.510 -0.031 0.000 1.019 88 N CA 1.306 54.327 53.050 -0.049 0.000 0.856 88 N CB -0.227 38.234 38.487 -0.045 0.000 0.993 88 N HN 0.457 nan 8.380 nan 0.000 0.426 89 E N 0.709 120.895 120.200 -0.023 0.000 2.072 89 E HA -0.163 4.188 4.350 0.001 0.000 0.191 89 E C 1.924 178.532 176.600 0.013 0.000 0.985 89 E CA 0.710 57.107 56.400 -0.005 0.000 0.801 89 E CB -0.180 29.512 29.700 -0.013 0.000 0.750 89 E HN 0.340 nan 8.360 nan 0.000 0.452 90 Q N 0.952 120.746 119.800 -0.009 0.000 2.079 90 Q HA -0.058 4.283 4.340 0.001 0.000 0.200 90 Q C 2.226 178.252 176.000 0.043 0.000 0.974 90 Q CA 1.138 56.946 55.803 0.008 0.000 0.840 90 Q CB -0.354 28.368 28.738 -0.028 0.000 0.898 90 Q HN 0.256 nan 8.270 nan 0.000 0.430 91 L N -0.245 120.971 121.223 -0.012 0.000 2.083 91 L HA -0.125 4.216 4.340 0.001 0.000 0.209 91 L C 2.398 179.263 176.870 -0.009 0.000 1.083 91 L CA 0.973 55.790 54.840 -0.038 0.000 0.752 91 L CB -0.852 41.149 42.059 -0.096 0.000 0.899 91 L HN 0.318 nan 8.230 nan 0.000 0.433 92 A N -0.386 122.438 122.820 0.007 0.000 1.883 92 A HA -0.312 4.009 4.320 0.001 0.000 0.217 92 A C 2.091 179.708 177.584 0.055 0.000 1.186 92 A CA 2.051 54.097 52.037 0.015 0.000 0.624 92 A CB -0.871 18.140 19.000 0.018 0.000 0.822 92 A HN 0.491 nan 8.150 nan 0.000 0.444 93 H N -0.128 118.942 119.070 0.000 0.000 2.290 93 H HA -0.068 4.489 4.556 0.001 0.000 0.298 93 H C 1.809 177.168 175.328 0.050 0.000 1.087 93 H CA 2.156 58.216 56.048 0.020 0.000 1.291 93 H CB -0.261 29.511 29.762 0.016 0.000 1.369 93 H HN 0.360 nan 8.280 nan 0.000 0.492 94 L N -0.829 120.490 121.223 0.160 0.000 2.083 94 L HA -0.198 4.143 4.340 0.001 0.000 0.209 94 L C 2.780 179.780 176.870 0.216 0.000 1.083 94 L CA 1.372 56.325 54.840 0.190 0.000 0.752 94 L CB -0.596 41.568 42.059 0.176 0.000 0.899 94 L HN 0.326 nan 8.230 nan 0.000 0.433 95 S N -0.165 115.581 115.700 0.077 0.000 2.356 95 S HA -0.198 4.273 4.470 0.001 0.000 0.223 95 S C 2.144 176.780 174.600 0.060 0.000 1.032 95 S CA 1.328 59.552 58.200 0.040 0.000 1.005 95 S CB -0.097 63.082 63.200 -0.035 0.000 0.867 95 S HN 0.448 nan 8.310 nan 0.000 0.449 96 A N 0.720 123.540 122.820 -0.001 0.000 1.972 96 A HA -0.124 4.197 4.320 0.001 0.000 0.219 96 A C 2.132 179.689 177.584 -0.045 0.000 1.169 96 A CA 1.598 53.614 52.037 -0.035 0.000 0.635 96 A CB -0.671 18.279 19.000 -0.083 0.000 0.810 96 A HN 0.728 nan 8.150 nan 0.000 0.446 97 Q N -1.435 118.325 119.800 -0.066 0.000 2.079 97 Q HA -0.183 4.158 4.340 0.001 0.000 0.200 97 Q C 1.914 177.852 176.000 -0.103 0.000 0.974 97 Q CA 1.745 57.482 55.803 -0.109 0.000 0.840 97 Q CB -0.235 28.416 28.738 -0.145 0.000 0.898 97 Q HN 0.881 nan 8.270 nan 0.000 0.430 98 H N 0.119 119.220 119.070 0.052 0.000 2.436 98 H HA -0.016 4.540 4.556 0.001 0.000 0.294 98 H C 1.810 177.185 175.328 0.077 0.000 1.048 98 H CA 0.912 57.024 56.048 0.107 0.000 1.353 98 H CB 0.187 30.078 29.762 0.214 0.000 1.414 98 H HN 0.214 nan 8.280 nan 0.000 0.536 99 Q N -0.094 119.792 119.800 0.143 0.000 2.226 99 Q HA -0.033 4.307 4.340 0.001 0.000 0.204 99 Q C 1.837 177.867 176.000 0.049 0.000 0.975 99 Q CA 0.991 56.844 55.803 0.084 0.000 0.866 99 Q CB 0.108 28.872 28.738 0.044 0.000 0.915 99 Q HN 0.480 nan 8.270 nan 0.000 0.440 100 A N 0.535 123.368 122.820 0.022 0.000 2.259 100 A HA 0.050 4.371 4.320 0.001 0.000 0.208 100 A C 0.200 177.780 177.584 -0.007 0.000 1.201 100 A CA 0.020 52.056 52.037 -0.002 0.000 0.824 100 A CB 0.150 19.135 19.000 -0.024 0.000 0.838 100 A HN 0.072 nan 8.150 nan 0.000 0.485 101 R N 0.605 121.110 120.500 0.008 0.000 2.272 101 R HA 0.488 4.829 4.340 0.001 0.000 0.323 101 R C -0.090 176.219 176.300 0.014 0.000 1.002 101 R CA -0.213 55.881 56.100 -0.009 0.000 0.900 101 R CB 1.312 31.590 30.300 -0.035 0.000 1.151 101 R HN 0.301 nan 8.270 nan 0.000 0.507 102 A N 1.686 124.508 122.820 0.002 0.000 2.580 102 A HA 0.290 4.611 4.320 0.001 0.000 0.244 102 A C 1.441 179.038 177.584 0.022 0.000 1.045 102 A CA 1.325 53.370 52.037 0.014 0.000 0.761 102 A CB -0.317 18.684 19.000 0.001 0.000 0.962 102 A HN 1.017 nan 8.150 nan 0.000 0.512 103 G N 1.141 109.976 108.800 0.060 0.000 2.284 103 G HA2 -0.203 3.757 3.960 0.001 0.000 0.230 103 G HA3 -0.203 3.757 3.960 0.001 0.000 0.230 103 G C 0.338 175.359 174.900 0.200 0.000 1.021 103 G CA 0.016 45.176 45.100 0.101 0.000 0.619 103 G HN 1.626 nan 8.290 nan 0.000 0.510 104 V N 2.075 122.096 119.914 0.179 0.000 2.485 104 V HA 0.509 4.630 4.120 0.001 0.000 0.287 104 V C 0.879 177.198 176.094 0.375 0.000 1.022 104 V CA 0.647 63.136 62.300 0.315 0.000 1.067 104 V CB 0.625 32.625 31.823 0.294 0.000 0.967 104 V HN 1.272 nan 8.190 nan 0.000 0.479 105 A N 4.343 127.467 122.820 0.508 0.000 2.350 105 A HA 0.854 5.175 4.320 0.001 0.000 0.318 105 A C 1.146 178.893 177.584 0.272 0.000 1.132 105 A CA -0.061 52.102 52.037 0.210 0.000 0.811 105 A CB 1.487 20.454 19.000 -0.054 0.000 1.313 105 A HN 1.037 nan 8.150 nan 0.000 0.454 106 A N 0.599 123.521 122.820 0.171 0.000 1.908 106 A HA 0.109 4.430 4.320 0.001 0.000 0.218 106 A C 2.265 179.984 177.584 0.225 0.000 1.181 106 A CA 2.616 54.765 52.037 0.188 0.000 0.627 106 A CB -1.110 17.921 19.000 0.051 0.000 0.818 106 A HN 1.895 nan 8.150 nan 0.000 0.445 107 A N -0.950 121.913 122.820 0.071 0.000 2.024 107 A HA -0.208 4.113 4.320 0.001 0.000 0.220 107 A C 1.810 179.447 177.584 0.089 0.000 1.164 107 A CA 1.804 53.862 52.037 0.034 0.000 0.643 107 A CB -0.976 17.983 19.000 -0.068 0.000 0.806 107 A HN 0.781 nan 8.150 nan 0.000 0.451 108 H N -2.423 116.753 119.070 0.176 0.000 2.421 108 H HA -0.084 4.473 4.556 0.001 0.000 0.298 108 H C 1.579 176.916 175.328 0.015 0.000 1.087 108 H CA 1.515 57.616 56.048 0.088 0.000 1.330 108 H CB -0.157 29.635 29.762 0.050 0.000 1.388 108 H HN 0.581 nan 8.280 nan 0.000 0.526 109 F N 0.782 120.864 119.950 0.220 0.000 2.293 109 F HA -0.159 4.368 4.527 0.001 0.000 0.300 109 F C 1.992 177.915 175.800 0.206 0.000 1.086 109 F CA 0.898 59.017 58.000 0.199 0.000 1.375 109 F CB -0.004 39.066 39.000 0.118 0.000 1.045 109 F HN 0.184 nan 8.300 nan 0.000 0.516 110 D N -0.092 120.484 120.400 0.292 0.000 2.144 110 D HA -0.110 4.530 4.640 0.001 0.000 0.200 110 D C 2.473 178.854 176.300 0.136 0.000 0.978 110 D CA 1.233 55.350 54.000 0.195 0.000 0.833 110 D CB -0.316 40.566 40.800 0.137 0.000 0.961 110 D HN 0.140 nan 8.370 nan 0.000 0.470 111 V N 1.078 121.068 119.914 0.126 0.000 2.548 111 V HA -0.194 3.927 4.120 0.001 0.000 0.249 111 V C 2.306 178.416 176.094 0.027 0.000 1.055 111 V CA 0.993 63.340 62.300 0.078 0.000 1.065 111 V CB -0.326 31.564 31.823 0.112 0.000 0.681 111 V HN 0.100 nan 8.190 nan 0.000 0.462 112 M N 1.249 120.877 119.600 0.046 0.000 2.132 112 M HA -0.006 4.475 4.480 0.001 0.000 0.263 112 M C 2.093 178.437 176.300 0.074 0.000 1.065 112 M CA 2.046 57.360 55.300 0.023 0.000 1.122 112 M CB -0.761 31.881 32.600 0.069 0.000 1.365 112 M HN 0.240 nan 8.290 nan 0.000 0.411 113 A N -0.263 122.599 122.820 0.069 0.000 1.883 113 A HA -0.228 4.093 4.320 0.001 0.000 0.217 113 A C 2.082 179.604 177.584 -0.103 0.000 1.186 113 A CA 2.150 54.051 52.037 -0.227 0.000 0.624 113 A CB -1.012 17.999 19.000 0.019 0.000 0.822 113 A HN 0.665 nan 8.150 nan 0.000 0.444 114 E N -0.489 119.699 120.200 -0.020 0.000 2.085 114 E HA -0.170 4.181 4.350 0.001 0.000 0.194 114 E C 2.326 178.883 176.600 -0.071 0.000 0.994 114 E CA 1.022 57.409 56.400 -0.022 0.000 0.801 114 E CB -0.285 29.412 29.700 -0.004 0.000 0.743 114 E HN 0.640 nan 8.360 nan 0.000 0.453 115 A N 0.559 123.308 122.820 -0.119 0.000 1.877 115 A HA -0.164 4.157 4.320 0.001 0.000 0.216 115 A C 1.916 179.336 177.584 -0.272 0.000 1.186 115 A CA 1.143 53.040 52.037 -0.233 0.000 0.620 115 A CB -0.814 17.965 19.000 -0.368 0.000 0.822 115 A HN 0.204 nan 8.150 nan 0.000 0.443 116 F N 0.166 119.971 119.950 -0.242 0.000 2.171 116 F HA -0.105 4.423 4.527 0.001 0.000 0.300 116 F C 2.749 178.345 175.800 -0.341 0.000 1.090 116 F CA 1.036 58.886 58.000 -0.249 0.000 1.293 116 F CB -0.169 38.746 39.000 -0.143 0.000 1.013 116 F HN 0.267 nan 8.300 nan 0.000 0.486 117 A N -0.574 122.224 122.820 -0.038 0.000 2.019 117 A HA -0.220 4.101 4.320 0.001 0.000 0.219 117 A C 2.127 179.622 177.584 -0.148 0.000 1.164 117 A CA 1.816 53.817 52.037 -0.061 0.000 0.644 117 A CB -0.679 18.355 19.000 0.056 0.000 0.805 117 A HN 0.482 nan 8.150 nan 0.000 0.449 118 E N -0.357 119.749 120.200 -0.156 0.000 2.086 118 E HA -0.067 4.284 4.350 0.001 0.000 0.190 118 E C 1.724 178.186 176.600 -0.230 0.000 0.975 118 E CA 1.165 57.469 56.400 -0.161 0.000 0.813 118 E CB 0.019 29.640 29.700 -0.133 0.000 0.768 118 E HN 0.311 nan 8.360 nan 0.000 0.457 119 V N 1.225 120.972 119.914 -0.279 0.000 2.407 119 V HA -0.205 3.916 4.120 0.001 0.000 0.245 119 V C 2.469 178.325 176.094 -0.398 0.000 1.041 119 V CA 1.145 63.267 62.300 -0.297 0.000 1.040 119 V CB -0.328 31.318 31.823 -0.294 0.000 0.671 119 V HN 0.360 nan 8.190 nan 0.000 0.455 120 M N -0.258 118.987 119.600 -0.592 0.000 2.106 120 M HA -0.124 4.357 4.480 0.001 0.000 0.259 120 M C 0.055 175.707 176.300 -1.080 0.000 1.068 120 M CA 2.063 56.800 55.300 -0.939 0.000 1.100 120 M CB -2.637 29.023 32.600 -1.567 0.000 1.351 120 M HN 0.261 nan 8.290 nan 0.000 0.404 121 P HA -0.139 nan 4.420 nan 0.000 0.219 121 P C 1.320 178.444 177.300 -0.293 0.000 1.146 121 P CA 1.223 63.985 63.100 -0.564 0.000 0.808 121 P CB -0.193 31.343 31.700 -0.273 0.000 0.779 122 Q N -1.487 118.142 119.800 -0.286 0.000 2.331 122 Q HA 0.021 4.361 4.340 0.001 0.000 0.203 122 Q C 1.813 177.714 176.000 -0.165 0.000 0.944 122 Q CA 0.675 56.369 55.803 -0.182 0.000 0.892 122 Q CB -0.139 28.504 28.738 -0.159 0.000 0.983 122 Q HN 0.147 nan 8.270 nan 0.000 0.482 123 V N -0.165 119.621 119.914 -0.213 0.000 3.570 123 V HA 0.089 4.209 4.120 0.001 0.000 0.257 123 V C 0.185 176.188 176.094 -0.151 0.000 1.272 123 V CA 0.517 62.716 62.300 -0.168 0.000 1.079 123 V CB 1.204 32.927 31.823 -0.168 0.000 0.829 123 V HN 0.265 nan 8.190 nan 0.000 0.454 124 S N -0.393 115.213 115.700 -0.158 0.000 2.532 124 S HA 0.651 5.122 4.470 0.001 0.000 0.301 124 S C -0.160 174.448 174.600 0.013 0.000 1.083 124 S CA -0.435 57.723 58.200 -0.069 0.000 1.025 124 S CB 1.825 65.012 63.200 -0.022 0.000 1.056 124 S HN 0.203 nan 8.310 nan 0.000 0.494 125 S N 0.290 116.013 115.700 0.038 0.000 2.603 125 S HA 0.213 4.684 4.470 0.001 0.000 0.268 125 S C 0.473 175.149 174.600 0.127 0.000 1.317 125 S CA -0.535 57.704 58.200 0.066 0.000 1.012 125 S CB 0.171 63.398 63.200 0.045 0.000 0.926 125 S HN 1.039 nan 8.310 nan 0.000 0.539 126 C N 2.352 121.717 119.300 0.109 0.000 3.472 126 C HA -0.214 4.247 4.460 0.001 0.000 0.265 126 C C 0.499 175.580 174.990 0.153 0.000 1.476 126 C CA 0.051 59.137 59.018 0.113 0.000 1.990 126 C CB -2.628 25.166 27.740 0.088 0.000 1.312 126 C HN 0.702 nan 8.230 nan 0.000 0.580 127 F N 1.557 121.526 119.950 0.032 0.000 2.572 127 F HA 0.358 4.886 4.527 0.001 0.000 0.370 127 F C 0.643 176.478 175.800 0.057 0.000 1.103 127 F CA 0.773 58.797 58.000 0.039 0.000 1.286 127 F CB 0.655 39.643 39.000 -0.020 0.000 1.105 127 F HN 0.269 nan 8.300 nan 0.000 0.583 128 S N 4.294 119.590 115.700 -0.675 0.000 2.520 128 S HA 0.275 4.746 4.470 0.001 0.000 0.324 128 S C 0.879 175.014 174.600 -0.774 0.000 1.069 128 S CA -0.156 57.752 58.200 -0.488 0.000 1.121 128 S CB 0.495 63.570 63.200 -0.209 0.000 0.971 128 S HN 0.907 nan 8.310 nan 0.000 0.463 129 S N 3.747 119.145 115.700 -0.503 0.000 2.370 129 S HA -0.153 4.318 4.470 0.001 0.000 0.226 129 S C 1.162 175.762 174.600 -0.000 0.000 1.033 129 S CA 1.467 59.571 58.200 -0.160 0.000 1.011 129 S CB -0.592 62.689 63.200 0.135 0.000 0.852 129 S HN 0.724 nan 8.310 nan 0.000 0.457 130 D N 1.470 121.856 120.400 -0.024 0.000 2.117 130 D HA 0.040 4.681 4.640 0.001 0.000 0.198 130 D C 2.257 178.561 176.300 0.007 0.000 0.982 130 D CA 1.329 55.337 54.000 0.012 0.000 0.828 130 D CB -0.563 40.237 40.800 -0.000 0.000 0.967 130 D HN 0.448 nan 8.370 nan 0.000 0.464 131 S N -0.010 115.673 115.700 -0.028 0.000 2.368 131 S HA -0.133 4.338 4.470 0.001 0.000 0.225 131 S C 1.661 176.264 174.600 0.006 0.000 1.030 131 S CA 0.557 58.745 58.200 -0.019 0.000 0.999 131 S CB -0.211 62.974 63.200 -0.025 0.000 0.844 131 S HN 0.462 nan 8.310 nan 0.000 0.459 132 W N 3.202 124.424 121.300 -0.130 0.000 2.333 132 W HA -0.168 4.492 4.660 0.000 0.000 0.316 132 W C 1.581 178.138 176.519 0.063 0.000 1.215 132 W CA 1.469 58.805 57.345 -0.015 0.000 1.278 132 W CB -0.810 28.669 29.460 0.032 0.000 1.154 132 W HN 0.283 nan 8.180 nan 0.000 0.486 133 N N 0.554 119.374 118.700 0.200 0.000 2.094 133 N HA -0.203 4.538 4.740 0.001 0.000 0.191 133 N C 1.846 177.362 175.510 0.011 0.000 1.023 133 N CA 1.969 55.096 53.050 0.127 0.000 0.857 133 N CB -0.797 37.784 38.487 0.158 0.000 1.013 133 N HN 0.322 nan 8.380 nan 0.000 0.426 134 R N -0.027 120.461 120.500 -0.020 0.000 2.075 134 R HA 0.052 4.393 4.340 0.001 0.000 0.232 134 R C 2.313 178.546 176.300 -0.113 0.000 1.126 134 R CA 1.108 57.179 56.100 -0.049 0.000 0.963 134 R CB -0.360 29.917 30.300 -0.039 0.000 0.858 134 R HN 0.272 nan 8.270 nan 0.000 0.435 135 c N -0.225 118.269 118.600 -0.177 0.000 2.467 135 c HA -0.008 4.562 4.570 0.001 0.000 0.279 135 c C 2.292 176.158 174.090 -0.374 0.000 1.347 135 c CA -0.133 56.042 56.329 -0.256 0.000 1.748 135 c CB -0.916 41.438 42.510 -0.260 0.000 1.977 135 c HN 0.419 nan 8.230 nan 0.000 0.501 136 F N 2.447 122.028 119.950 -0.616 0.000 2.146 136 F HA -0.032 4.495 4.527 0.001 0.000 0.298 136 F C 2.371 177.964 175.800 -0.344 0.000 1.096 136 F CA 1.535 59.147 58.000 -0.646 0.000 1.275 136 F CB -0.374 38.157 39.000 -0.781 0.000 1.008 136 F HN 0.142 nan 8.300 nan 0.000 0.480 137 A N 0.708 123.496 122.820 -0.054 0.000 1.933 137 A HA -0.205 4.116 4.320 0.001 0.000 0.218 137 A C 2.411 179.888 177.584 -0.178 0.000 1.175 137 A CA 1.511 53.514 52.037 -0.057 0.000 0.628 137 A CB -0.852 18.150 19.000 0.004 0.000 0.814 137 A HN 0.387 nan 8.150 nan 0.000 0.444 138 R N -0.107 120.275 120.500 -0.197 0.000 2.105 138 R HA -0.119 4.222 4.340 0.001 0.000 0.239 138 R C 1.806 177.952 176.300 -0.257 0.000 1.135 138 R CA 1.822 57.804 56.100 -0.197 0.000 0.967 138 R CB -0.428 29.765 30.300 -0.179 0.000 0.861 138 R HN 0.618 nan 8.270 nan 0.000 0.442 139 I N -0.045 120.302 120.570 -0.372 0.000 2.270 139 I HA -0.138 4.033 4.170 0.001 0.000 0.239 139 I C 2.577 178.428 176.117 -0.444 0.000 1.080 139 I CA 0.974 62.018 61.300 -0.426 0.000 1.383 139 I CB -0.463 37.189 38.000 -0.579 0.000 1.097 139 I HN 0.120 nan 8.210 nan 0.000 0.420 140 A N 1.180 123.657 122.820 -0.572 0.000 1.917 140 A HA -0.249 4.071 4.320 0.001 0.000 0.219 140 A C 1.976 179.321 177.584 -0.397 0.000 1.182 140 A CA 2.152 53.924 52.037 -0.441 0.000 0.633 140 A CB -0.818 18.027 19.000 -0.258 0.000 0.819 140 A HN 0.451 nan 8.150 nan 0.000 0.448 141 N N -0.016 118.515 118.700 -0.281 0.000 2.381 141 N HA -0.085 4.656 4.740 0.001 0.000 0.182 141 N C 1.681 177.041 175.510 -0.250 0.000 1.025 141 N CA 1.243 54.152 53.050 -0.234 0.000 0.888 141 N CB -0.580 37.817 38.487 -0.151 0.000 0.965 141 N HN 0.523 nan 8.380 nan 0.000 0.438 142 G N 0.474 109.120 108.800 -0.257 0.000 2.430 142 G HA2 -0.044 3.917 3.960 0.001 0.000 0.216 142 G HA3 -0.044 3.917 3.960 0.001 0.000 0.216 142 G C 1.613 176.368 174.900 -0.243 0.000 1.146 142 G CA 0.087 45.060 45.100 -0.212 0.000 0.793 142 G HN 0.239 nan 8.290 nan 0.000 0.537 143 I N 1.672 122.031 120.570 -0.352 0.000 2.277 143 I HA -0.104 4.067 4.170 0.001 0.000 0.243 143 I C 2.934 178.717 176.117 -0.557 0.000 1.094 143 I CA 1.369 62.424 61.300 -0.408 0.000 1.393 143 I CB -0.204 37.504 38.000 -0.486 0.000 1.078 143 I HN 0.257 nan 8.210 nan 0.000 0.417 144 S N 1.354 116.541 115.700 -0.855 0.000 2.555 144 S HA 0.158 4.629 4.470 0.001 0.000 0.230 144 S C 1.166 175.576 174.600 -0.317 0.000 0.978 144 S CA -0.009 57.745 58.200 -0.743 0.000 0.934 144 S CB -0.658 62.052 63.200 -0.817 0.000 0.766 144 S HN 0.274 nan 8.310 nan 0.000 0.533 145 A N 0.814 123.482 122.820 -0.252 0.000 2.524 145 A HA 0.531 4.852 4.320 0.001 0.000 0.250 145 A C 1.497 179.021 177.584 -0.101 0.000 1.078 145 A CA 0.243 52.193 52.037 -0.145 0.000 0.761 145 A CB -0.850 18.076 19.000 -0.125 0.000 1.012 145 A HN 1.438 nan 8.150 nan 0.000 0.500 146 G N 1.027 109.789 108.800 -0.065 0.000 2.339 146 G HA2 -0.143 3.818 3.960 0.001 0.000 0.209 146 G HA3 -0.143 3.818 3.960 0.001 0.000 0.209 146 G C 0.065 174.957 174.900 -0.013 0.000 1.015 146 G CA 0.237 45.316 45.100 -0.034 0.000 0.635 146 G HN 1.538 nan 8.290 nan 0.000 0.499 147 L N 0.000 121.214 121.223 -0.015 0.000 2.949 147 L HA 0.000 4.341 4.340 0.001 0.000 0.249 147 L CA 0.000 54.856 54.840 0.026 0.000 0.813 147 L CB 0.000 42.109 42.059 0.084 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502