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 1cgm_1_E DATA FIRST_RESID 1 DATA SEQUENCE AYNPITPSKL IAFSASYVPV RTLLNFLVAS QGTAFQTQAG RDSFRESLSA DATA SEQUENCE LPSSVVDINS RFPDAGFYAF LNGPVLRPIF VSLLSSTDTR NRVIEVVDPS DATA SEQUENCE NPTTAESLNA VKRTDDASTA ARAEIDNLIE SISKGFDVYD RASFEAAFSV DATA SEQUENCE VWSEATTSKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.648 177.584 0.108 0.000 1.274 1 A CA 0.000 52.086 52.037 0.082 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 Y N 3.675 123.924 120.300 -0.084 0.000 2.555 2 Y HA 0.591 5.141 4.550 0.000 0.000 0.326 2 Y C -0.459 175.370 175.900 -0.119 0.000 0.984 2 Y CA -0.262 57.776 58.100 -0.102 0.000 1.298 2 Y CB 0.756 39.062 38.460 -0.258 0.000 1.094 2 Y HN 0.666 nan 8.280 nan 0.000 0.500 3 N N 4.300 122.858 118.700 -0.238 0.000 2.446 3 N HA 0.314 5.054 4.740 -0.000 0.000 0.272 3 N C -3.472 171.876 175.510 -0.270 0.000 1.127 3 N CA -2.024 50.881 53.050 -0.242 0.000 0.896 3 N CB 2.456 40.862 38.487 -0.135 0.000 1.658 3 N HN 0.117 nan 8.380 nan 0.000 0.483 4 P HA 0.118 nan 4.420 nan 0.000 0.266 4 P C 0.783 177.999 177.300 -0.141 0.000 1.215 4 P CA -0.338 62.613 63.100 -0.247 0.000 0.763 4 P CB 0.611 32.113 31.700 -0.329 0.000 0.806 5 I N 1.716 122.233 120.570 -0.088 0.000 2.260 5 I HA -0.086 4.084 4.170 -0.000 0.000 0.237 5 I C 1.637 177.730 176.117 -0.040 0.000 1.075 5 I CA 1.668 62.934 61.300 -0.057 0.000 1.376 5 I CB -1.742 36.234 38.000 -0.039 0.000 1.107 5 I HN 0.245 nan 8.210 nan 0.000 0.420 6 T N 2.118 116.657 114.554 -0.025 0.000 3.266 6 T HA 0.151 4.501 4.350 -0.000 0.000 0.215 6 T C -0.915 173.778 174.700 -0.012 0.000 0.957 6 T CA 0.139 62.230 62.100 -0.014 0.000 1.730 6 T CB -1.392 67.474 68.868 -0.004 0.000 1.427 6 T HN 0.222 nan 8.240 nan 0.000 0.445 7 P HA 0.422 nan 4.420 nan 0.000 0.333 7 P C -0.827 176.470 177.300 -0.005 0.000 1.315 7 P CA -0.480 62.619 63.100 -0.003 0.000 0.746 7 P CB 0.291 31.994 31.700 0.006 0.000 1.575 8 S N -0.526 115.176 115.700 0.004 0.000 3.315 8 S HA 0.075 4.545 4.470 -0.000 0.000 0.195 8 S C 1.020 175.649 174.600 0.048 0.000 1.394 8 S CA -0.567 57.638 58.200 0.008 0.000 0.983 8 S CB -0.647 62.558 63.200 0.008 0.000 1.370 8 S HN 0.372 nan 8.310 nan 0.000 0.491 9 K N 0.836 121.261 120.400 0.042 0.000 2.520 9 K HA -0.064 4.256 4.320 -0.000 0.000 0.197 9 K C 0.645 177.320 176.600 0.125 0.000 1.043 9 K CA 0.256 56.587 56.287 0.072 0.000 0.944 9 K CB -0.389 32.145 32.500 0.057 0.000 0.770 9 K HN 0.372 nan 8.250 nan 0.000 0.480 10 L N 2.317 123.614 121.223 0.125 0.000 2.653 10 L HA -0.094 4.246 4.340 -0.000 0.000 0.288 10 L C 0.148 177.182 176.870 0.272 0.000 1.243 10 L CA 1.047 55.966 54.840 0.132 0.000 0.906 10 L CB 0.131 42.208 42.059 0.029 0.000 1.154 10 L HN 0.266 nan 8.230 nan 0.000 0.498 11 I N 4.900 125.599 120.570 0.215 0.000 3.007 11 I HA 0.255 4.425 4.170 -0.000 0.000 0.333 11 I C 0.702 176.882 176.117 0.106 0.000 1.489 11 I CA -0.067 61.391 61.300 0.263 0.000 0.906 11 I CB 0.225 38.322 38.000 0.161 0.000 1.702 11 I HN 0.702 nan 8.210 nan 0.000 0.548 12 A N 0.238 122.927 122.820 -0.218 0.000 2.579 12 A HA 0.436 4.756 4.320 -0.000 0.000 0.273 12 A C 0.744 178.140 177.584 -0.313 0.000 1.363 12 A CA 0.273 52.184 52.037 -0.210 0.000 0.953 12 A CB -0.693 18.176 19.000 -0.218 0.000 1.034 12 A HN 0.467 nan 8.150 nan 0.000 0.536 13 F N -2.268 117.697 119.950 0.024 0.000 2.740 13 F HA 0.175 4.702 4.527 -0.000 0.000 0.304 13 F C 2.289 178.071 175.800 -0.030 0.000 1.098 13 F CA 0.724 58.715 58.000 -0.015 0.000 1.258 13 F CB 0.034 39.026 39.000 -0.013 0.000 1.061 13 F HN 0.301 nan 8.300 nan 0.000 0.598 14 S N -0.320 115.470 115.700 0.149 0.000 2.694 14 S HA 0.687 5.157 4.470 -0.000 0.000 0.225 14 S C 0.334 174.997 174.600 0.106 0.000 1.012 14 S CA 0.559 58.809 58.200 0.084 0.000 0.896 14 S CB -0.017 63.222 63.200 0.065 0.000 0.838 14 S HN 0.094 nan 8.310 nan 0.000 0.604 15 A N -0.404 122.450 122.820 0.056 0.000 2.480 15 A HA 0.726 5.046 4.320 -0.000 0.000 0.289 15 A C -0.118 177.445 177.584 -0.035 0.000 1.044 15 A CA 0.038 52.117 52.037 0.071 0.000 0.761 15 A CB 1.074 20.157 19.000 0.139 0.000 1.289 15 A HN 0.312 nan 8.150 nan 0.000 0.401 16 S N 0.445 116.147 115.700 0.003 0.000 2.342 16 S HA 0.061 4.531 4.470 -0.000 0.000 0.229 16 S C 0.498 175.188 174.600 0.150 0.000 0.900 16 S CA 0.196 58.331 58.200 -0.108 0.000 1.610 16 S CB -0.327 62.641 63.200 -0.387 0.000 1.250 16 S HN 0.714 nan 8.310 nan 0.000 0.610 17 Y N 1.689 122.056 120.300 0.112 0.000 2.163 17 Y HA 0.104 4.654 4.550 -0.000 0.000 0.288 17 Y C 2.361 178.344 175.900 0.139 0.000 1.136 17 Y CA 1.326 59.526 58.100 0.167 0.000 1.147 17 Y CB -0.752 37.778 38.460 0.115 0.000 0.987 17 Y HN 0.196 nan 8.280 nan 0.000 0.509 18 V N 2.172 122.236 119.914 0.250 0.000 2.594 18 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 18 V C -0.564 175.568 176.094 0.063 0.000 1.069 18 V CA 1.676 64.044 62.300 0.113 0.000 1.082 18 V CB -1.295 30.596 31.823 0.114 0.000 0.680 18 V HN 0.251 nan 8.190 nan 0.000 0.469 19 P HA -0.222 nan 4.420 nan 0.000 0.207 19 P C 1.746 179.086 177.300 0.067 0.000 0.954 19 P CA 2.361 65.496 63.100 0.059 0.000 0.990 19 P CB -0.318 31.439 31.700 0.096 0.000 0.721 20 V N 1.337 121.320 119.914 0.115 0.000 2.229 20 V HA -0.243 3.877 4.120 -0.000 0.000 0.243 20 V C 3.153 179.294 176.094 0.079 0.000 1.042 20 V CA 2.754 65.112 62.300 0.096 0.000 1.000 20 V CB -1.252 30.648 31.823 0.129 0.000 0.637 20 V HN 0.236 nan 8.190 nan 0.000 0.446 21 R N 1.434 121.982 120.500 0.080 0.000 2.177 21 R HA -0.195 4.145 4.340 -0.000 0.000 0.221 21 R C 2.121 178.480 176.300 0.099 0.000 1.110 21 R CA 2.374 58.520 56.100 0.077 0.000 0.875 21 R CB -1.864 28.461 30.300 0.041 0.000 0.810 21 R HN 0.552 nan 8.270 nan 0.000 0.437 22 T N -0.853 113.674 114.554 -0.044 0.000 3.055 22 T HA 0.121 4.471 4.350 -0.000 0.000 0.265 22 T C 2.007 176.650 174.700 -0.096 0.000 1.111 22 T CA 0.546 62.451 62.100 -0.326 0.000 1.118 22 T CB -0.132 68.321 68.868 -0.692 0.000 0.909 22 T HN 0.140 nan 8.240 nan 0.000 0.501 23 L N 0.097 121.314 121.223 -0.010 0.000 1.982 23 L HA 0.056 4.396 4.340 -0.000 0.000 0.206 23 L C 2.483 179.401 176.870 0.081 0.000 1.078 23 L CA 0.756 55.608 54.840 0.019 0.000 0.749 23 L CB -0.420 41.624 42.059 -0.024 0.000 0.894 23 L HN 0.164 nan 8.230 nan 0.000 0.436 24 L N 0.410 121.679 121.223 0.076 0.000 2.141 24 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 24 L C 2.237 179.178 176.870 0.119 0.000 1.094 24 L CA 1.841 56.730 54.840 0.081 0.000 0.763 24 L CB -1.903 40.190 42.059 0.056 0.000 0.908 24 L HN 0.537 nan 8.230 nan 0.000 0.437 25 N N -0.243 118.557 118.700 0.167 0.000 2.173 25 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 25 N C 1.732 177.371 175.510 0.214 0.000 1.025 25 N CA 1.130 54.277 53.050 0.161 0.000 0.852 25 N CB -0.720 37.855 38.487 0.146 0.000 0.998 25 N HN 0.057 nan 8.380 nan 0.000 0.427 26 F N 0.383 120.360 119.950 0.045 0.000 2.216 26 F HA 0.092 4.619 4.527 -0.000 0.000 0.300 26 F C 1.838 177.690 175.800 0.087 0.000 1.085 26 F CA 0.297 58.329 58.000 0.053 0.000 1.326 26 F CB -0.666 38.378 39.000 0.073 0.000 1.027 26 F HN 0.042 nan 8.300 nan 0.000 0.497 27 L N -0.199 121.203 121.223 0.299 0.000 2.129 27 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 27 L C 2.399 179.381 176.870 0.187 0.000 1.087 27 L CA 1.421 56.408 54.840 0.245 0.000 0.757 27 L CB -1.148 41.006 42.059 0.158 0.000 0.896 27 L HN 0.072 nan 8.230 nan 0.000 0.434 28 V N -2.778 117.212 119.914 0.127 0.000 2.346 28 V HA -0.080 4.040 4.120 -0.000 0.000 0.244 28 V C 2.554 178.685 176.094 0.061 0.000 1.037 28 V CA 1.223 63.573 62.300 0.082 0.000 1.029 28 V CB -1.673 30.179 31.823 0.048 0.000 0.663 28 V HN 0.351 nan 8.190 nan 0.000 0.454 29 A N 0.118 122.952 122.820 0.023 0.000 1.930 29 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 29 A C 2.383 179.950 177.584 -0.029 0.000 1.175 29 A CA 2.126 54.146 52.037 -0.029 0.000 0.627 29 A CB -0.662 18.272 19.000 -0.109 0.000 0.815 29 A HN 0.495 nan 8.150 nan 0.000 0.443 30 S N -1.067 114.627 115.700 -0.011 0.000 2.501 30 S HA -0.038 4.432 4.470 -0.000 0.000 0.220 30 S C 1.926 176.618 174.600 0.153 0.000 0.997 30 S CA 0.506 58.630 58.200 -0.127 0.000 0.919 30 S CB -0.072 62.955 63.200 -0.288 0.000 0.778 30 S HN 0.650 nan 8.310 nan 0.000 0.523 31 Q N 1.062 121.011 119.800 0.249 0.000 2.084 31 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 31 Q C 1.044 177.236 176.000 0.320 0.000 0.978 31 Q CA 0.957 56.935 55.803 0.292 0.000 0.844 31 Q CB -0.324 28.509 28.738 0.159 0.000 0.898 31 Q HN 0.495 nan 8.270 nan 0.000 0.426 32 G N 1.209 110.118 108.800 0.181 0.000 2.605 32 G HA2 0.273 4.233 3.960 -0.000 0.000 0.301 32 G HA3 0.273 4.233 3.960 -0.000 0.000 0.301 32 G C -0.764 174.180 174.900 0.073 0.000 0.881 32 G CA 0.084 45.268 45.100 0.140 0.000 1.553 32 G HN 0.224 nan 8.290 nan 0.000 0.483 33 T N -0.734 113.889 114.554 0.115 0.000 2.762 33 T HA 0.595 4.945 4.350 -0.000 0.000 0.301 33 T C -0.104 174.380 174.700 -0.359 0.000 1.299 33 T CA -0.426 61.543 62.100 -0.218 0.000 1.005 33 T CB 1.549 70.111 68.868 -0.511 0.000 1.377 33 T HN 0.757 nan 8.240 nan 0.000 0.504 34 A N 0.731 123.298 122.820 -0.422 0.000 2.797 34 A HA 0.574 4.894 4.320 -0.000 0.000 0.296 34 A C 0.059 177.394 177.584 -0.415 0.000 1.580 34 A CA -0.396 51.463 52.037 -0.297 0.000 1.277 34 A CB -1.316 17.574 19.000 -0.183 0.000 1.101 34 A HN 0.689 nan 8.150 nan 0.000 0.562 35 F N 0.557 120.538 119.950 0.052 0.000 2.222 35 F HA 0.023 4.550 4.527 0.000 0.000 0.285 35 F C 2.376 178.202 175.800 0.044 0.000 1.068 35 F CA 1.030 59.067 58.000 0.061 0.000 1.265 35 F CB -0.692 38.350 39.000 0.069 0.000 1.087 35 F HN 0.514 nan 8.300 nan 0.000 0.511 36 Q N 0.945 120.871 119.800 0.210 0.000 2.224 36 Q HA -0.166 4.174 4.340 -0.000 0.000 0.213 36 Q C 0.985 177.035 176.000 0.084 0.000 0.998 36 Q CA 1.975 57.852 55.803 0.122 0.000 0.895 36 Q CB -0.846 27.944 28.738 0.087 0.000 0.926 36 Q HN 0.510 nan 8.270 nan 0.000 0.417 37 T N -1.700 112.893 114.554 0.066 0.000 2.560 37 T HA -0.059 4.291 4.350 -0.000 0.000 0.354 37 T C 0.767 175.484 174.700 0.029 0.000 1.051 37 T CA 0.293 62.410 62.100 0.030 0.000 1.032 37 T CB 0.296 69.160 68.868 -0.006 0.000 1.057 37 T HN 0.217 nan 8.240 nan 0.000 0.529 38 Q N 0.112 119.916 119.800 0.007 0.000 2.385 38 Q HA 0.423 4.763 4.340 -0.000 0.000 0.195 38 Q C 2.755 178.748 176.000 -0.012 0.000 0.977 38 Q CA 0.807 56.613 55.803 0.006 0.000 0.856 38 Q CB -1.052 27.689 28.738 0.006 0.000 0.986 38 Q HN 0.786 nan 8.270 nan 0.000 0.558 39 A N 0.896 123.699 122.820 -0.029 0.000 1.958 39 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 39 A C 2.160 179.697 177.584 -0.078 0.000 1.178 39 A CA 2.001 54.012 52.037 -0.044 0.000 0.642 39 A CB -1.406 17.564 19.000 -0.049 0.000 0.816 39 A HN 0.458 nan 8.150 nan 0.000 0.453 40 G N 0.036 108.748 108.800 -0.147 0.000 2.403 40 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 40 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 40 G C 1.616 176.437 174.900 -0.132 0.000 1.154 40 G CA 0.978 45.918 45.100 -0.267 0.000 0.784 40 G HN 0.695 nan 8.290 nan 0.000 0.538 41 R N 0.842 121.327 120.500 -0.025 0.000 2.075 41 R HA 0.046 4.386 4.340 -0.000 0.000 0.232 41 R C 1.952 178.319 176.300 0.111 0.000 1.126 41 R CA 1.393 57.561 56.100 0.113 0.000 0.963 41 R CB -1.030 29.345 30.300 0.124 0.000 0.858 41 R HN 0.274 nan 8.270 nan 0.000 0.435 42 D N 0.762 121.197 120.400 0.058 0.000 2.095 42 D HA -0.133 4.507 4.640 -0.000 0.000 0.192 42 D C 1.612 177.953 176.300 0.069 0.000 0.990 42 D CA 2.062 56.093 54.000 0.051 0.000 0.836 42 D CB -0.353 40.461 40.800 0.024 0.000 0.979 42 D HN 0.202 nan 8.370 nan 0.000 0.447 43 S N -0.844 114.883 115.700 0.045 0.000 2.440 43 S HA -0.113 4.357 4.470 -0.000 0.000 0.238 43 S C 1.613 176.290 174.600 0.128 0.000 1.010 43 S CA 0.257 58.488 58.200 0.051 0.000 0.972 43 S CB -0.402 62.793 63.200 -0.008 0.000 0.774 43 S HN 0.291 nan 8.310 nan 0.000 0.501 44 F N 2.520 122.480 119.950 0.017 0.000 2.163 44 F HA 0.055 4.582 4.527 -0.000 0.000 0.297 44 F C 2.081 177.928 175.800 0.078 0.000 1.094 44 F CA 0.672 58.710 58.000 0.063 0.000 1.290 44 F CB -0.546 38.513 39.000 0.098 0.000 1.017 44 F HN 0.067 nan 8.300 nan 0.000 0.483 45 R N 0.191 120.863 120.500 0.286 0.000 2.094 45 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 45 R C 2.091 178.467 176.300 0.126 0.000 1.137 45 R CA 1.981 58.161 56.100 0.134 0.000 0.943 45 R CB -0.680 29.666 30.300 0.077 0.000 0.850 45 R HN 0.293 nan 8.270 nan 0.000 0.433 46 E N 0.426 120.703 120.200 0.128 0.000 2.002 46 E HA -0.235 4.115 4.350 -0.000 0.000 0.205 46 E C 2.017 178.696 176.600 0.131 0.000 1.020 46 E CA 2.321 58.781 56.400 0.100 0.000 0.856 46 E CB -0.028 29.721 29.700 0.082 0.000 0.788 46 E HN 0.345 nan 8.360 nan 0.000 0.477 47 S N 0.559 116.359 115.700 0.167 0.000 2.426 47 S HA -0.249 4.221 4.470 -0.000 0.000 0.220 47 S C 2.161 176.883 174.600 0.204 0.000 1.040 47 S CA 1.509 59.817 58.200 0.180 0.000 1.094 47 S CB -1.017 62.297 63.200 0.190 0.000 1.072 47 S HN 0.340 nan 8.310 nan 0.000 0.415 48 L N 0.977 122.396 121.223 0.326 0.000 2.027 48 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 48 L C 2.963 180.011 176.870 0.297 0.000 1.074 48 L CA 1.601 56.626 54.840 0.307 0.000 0.745 48 L CB -0.502 41.852 42.059 0.491 0.000 0.898 48 L HN 0.410 nan 8.230 nan 0.000 0.433 49 S N -0.674 115.161 115.700 0.226 0.000 2.377 49 S HA -0.016 4.454 4.470 -0.000 0.000 0.223 49 S C 2.025 176.515 174.600 -0.183 0.000 1.030 49 S CA 0.886 59.068 58.200 -0.030 0.000 0.970 49 S CB -0.056 63.079 63.200 -0.108 0.000 0.830 49 S HN 0.481 nan 8.310 nan 0.000 0.473 50 A N 0.231 123.022 122.820 -0.048 0.000 1.969 50 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 50 A C 0.685 178.269 177.584 0.000 0.000 1.169 50 A CA 0.914 52.923 52.037 -0.046 0.000 0.635 50 A CB -0.132 18.869 19.000 0.001 0.000 0.810 50 A HN 0.369 nan 8.150 nan 0.000 0.445 51 L N 0.233 121.494 121.223 0.063 0.000 2.324 51 L HA 0.456 4.796 4.340 -0.000 0.000 0.274 51 L C -2.398 174.579 176.870 0.177 0.000 1.012 51 L CA -1.137 53.776 54.840 0.120 0.000 0.859 51 L CB 2.233 44.386 42.059 0.156 0.000 1.224 51 L HN 0.005 nan 8.230 nan 0.000 0.429 52 P HA 0.235 nan 4.420 nan 0.000 0.325 52 P C -0.349 177.017 177.300 0.109 0.000 1.658 52 P CA -0.331 62.926 63.100 0.261 0.000 1.429 52 P CB 0.837 32.706 31.700 0.282 0.000 1.663 53 S N 0.384 116.064 115.700 -0.033 0.000 2.858 53 S HA 0.079 4.549 4.470 -0.000 0.000 0.328 53 S C 0.621 174.759 174.600 -0.770 0.000 1.149 53 S CA 0.458 58.504 58.200 -0.256 0.000 1.421 53 S CB -1.089 62.037 63.200 -0.124 0.000 1.461 53 S HN 0.130 nan 8.310 nan 0.000 0.587 54 S N 2.295 117.656 115.700 -0.565 0.000 2.546 54 S HA 0.008 4.478 4.470 -0.000 0.000 0.290 54 S C 1.701 176.108 174.600 -0.320 0.000 1.290 54 S CA -0.543 57.338 58.200 -0.531 0.000 1.069 54 S CB 0.777 63.922 63.200 -0.092 0.000 0.846 54 S HN 0.520 nan 8.310 nan 0.000 0.495 55 V N 4.101 123.872 119.914 -0.238 0.000 2.688 55 V HA -0.098 4.022 4.120 -0.000 0.000 0.256 55 V C 0.842 176.933 176.094 -0.004 0.000 1.084 55 V CA 0.958 63.238 62.300 -0.033 0.000 1.103 55 V CB -0.532 31.360 31.823 0.115 0.000 0.688 55 V HN 0.693 nan 8.190 nan 0.000 0.480 56 V N 2.104 122.027 119.914 0.015 0.000 2.403 56 V HA 0.072 4.192 4.120 -0.000 0.000 0.265 56 V C 0.737 176.824 176.094 -0.012 0.000 1.034 56 V CA 0.310 62.635 62.300 0.042 0.000 1.036 56 V CB 0.109 32.019 31.823 0.146 0.000 1.032 56 V HN 0.481 nan 8.190 nan 0.000 0.478 57 D N 4.357 124.751 120.400 -0.011 0.000 3.094 57 D HA 0.208 4.848 4.640 -0.000 0.000 0.267 57 D C 1.174 177.487 176.300 0.020 0.000 1.542 57 D CA 0.393 54.360 54.000 -0.055 0.000 1.157 57 D CB 0.908 41.689 40.800 -0.031 0.000 1.098 57 D HN 0.493 nan 8.370 nan 0.000 0.340 58 I N -1.126 119.469 120.570 0.042 0.000 4.967 58 I HA 0.121 4.291 4.170 -0.000 0.000 0.361 58 I C 0.746 176.903 176.117 0.067 0.000 1.230 58 I CA 0.057 61.417 61.300 0.100 0.000 1.420 58 I CB -0.676 37.328 38.000 0.006 0.000 1.716 58 I HN -0.225 nan 8.210 nan 0.000 0.578 59 N N 2.006 120.713 118.700 0.011 0.000 2.289 59 N HA -0.043 4.697 4.740 -0.000 0.000 0.184 59 N C 0.019 175.472 175.510 -0.095 0.000 1.016 59 N CA 1.139 54.171 53.050 -0.031 0.000 0.872 59 N CB 0.132 38.610 38.487 -0.015 0.000 0.973 59 N HN 0.159 nan 8.380 nan 0.000 0.433 60 S N -0.448 115.193 115.700 -0.098 0.000 2.446 60 S HA 0.269 4.739 4.470 -0.000 0.000 0.230 60 S C -1.094 173.393 174.600 -0.187 0.000 1.051 60 S CA -0.678 57.405 58.200 -0.196 0.000 1.113 60 S CB 1.143 64.271 63.200 -0.121 0.000 1.184 60 S HN 0.061 nan 8.310 nan 0.000 0.435 61 R N 2.476 122.832 120.500 -0.240 0.000 2.835 61 R HA 0.335 4.675 4.340 -0.000 0.000 0.290 61 R C -0.635 175.569 176.300 -0.159 0.000 1.410 61 R CA -0.459 55.471 56.100 -0.284 0.000 1.590 61 R CB -0.554 29.492 30.300 -0.422 0.000 1.288 61 R HN 0.498 nan 8.270 nan 0.000 0.637 62 F N 0.863 120.727 119.950 -0.142 0.000 2.374 62 F HA 0.243 4.770 4.527 0.000 0.000 0.291 62 F C -0.780 174.936 175.800 -0.139 0.000 1.084 62 F CA -0.553 57.388 58.000 -0.098 0.000 1.413 62 F CB -0.939 38.041 39.000 -0.032 0.000 1.099 62 F HN 0.095 nan 8.300 nan 0.000 0.534 63 P HA -0.055 nan 4.420 nan 0.000 0.231 63 P C 0.573 177.755 177.300 -0.197 0.000 1.210 63 P CA 0.387 63.463 63.100 -0.041 0.000 1.332 63 P CB -0.385 31.328 31.700 0.021 0.000 1.594 64 D N 1.662 121.969 120.400 -0.154 0.000 2.221 64 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 64 D C 0.751 176.965 176.300 -0.143 0.000 0.982 64 D CA 0.431 54.303 54.000 -0.213 0.000 0.857 64 D CB -0.023 40.766 40.800 -0.018 0.000 0.934 64 D HN 0.321 nan 8.370 nan 0.000 0.475 65 A N 0.278 123.068 122.820 -0.049 0.000 2.262 65 A HA 0.539 4.859 4.320 -0.000 0.000 0.273 65 A C 0.716 178.280 177.584 -0.032 0.000 1.202 65 A CA 0.192 52.246 52.037 0.027 0.000 0.811 65 A CB 0.370 19.438 19.000 0.115 0.000 1.159 65 A HN 0.328 nan 8.150 nan 0.000 0.505 66 G N -1.735 107.098 108.800 0.055 0.000 2.737 66 G HA2 0.532 4.492 3.960 -0.000 0.000 0.290 66 G HA3 0.532 4.492 3.960 -0.000 0.000 0.290 66 G C -0.366 174.620 174.900 0.144 0.000 1.482 66 G CA 0.101 45.212 45.100 0.020 0.000 1.017 66 G HN 0.956 nan 8.290 nan 0.000 0.529 67 F N 1.784 121.821 119.950 0.145 0.000 2.421 67 F HA 0.398 4.925 4.527 -0.000 0.000 0.270 67 F C 0.681 176.596 175.800 0.192 0.000 0.894 67 F CA -0.987 57.092 58.000 0.133 0.000 1.128 67 F CB -0.103 38.957 39.000 0.100 0.000 1.011 67 F HN 0.400 nan 8.300 nan 0.000 0.788 68 Y N 3.305 123.408 120.300 -0.328 0.000 2.620 68 Y HA 0.493 5.044 4.550 0.000 0.000 0.330 68 Y C -0.617 175.275 175.900 -0.014 0.000 1.186 68 Y CA -1.321 56.674 58.100 -0.176 0.000 1.467 68 Y CB 0.240 38.372 38.460 -0.547 0.000 1.262 68 Y HN 0.376 nan 8.280 nan 0.000 0.550 69 A N 7.078 129.818 122.820 -0.133 0.000 2.330 69 A HA 0.434 4.754 4.320 -0.000 0.000 0.313 69 A C -1.252 176.179 177.584 -0.255 0.000 1.124 69 A CA -0.762 51.202 52.037 -0.122 0.000 0.774 69 A CB 0.067 19.050 19.000 -0.029 0.000 1.198 69 A HN 0.824 nan 8.150 nan 0.000 0.465 70 F N 3.813 123.473 119.950 -0.483 0.000 2.626 70 F HA 0.275 4.802 4.527 0.000 0.000 0.374 70 F C 0.055 175.671 175.800 -0.307 0.000 1.184 70 F CA -1.039 56.627 58.000 -0.556 0.000 1.339 70 F CB -0.362 38.014 39.000 -1.039 0.000 1.730 70 F HN 0.421 nan 8.300 nan 0.000 0.650 71 L N 4.552 125.595 121.223 -0.301 0.000 2.536 71 L HA 0.157 4.497 4.340 -0.000 0.000 0.282 71 L C 0.333 177.013 176.870 -0.317 0.000 1.147 71 L CA 0.541 55.231 54.840 -0.248 0.000 0.936 71 L CB -0.587 41.374 42.059 -0.163 0.000 1.279 71 L HN 0.559 nan 8.230 nan 0.000 0.461 72 N N 1.658 120.117 118.700 -0.401 0.000 3.005 72 N HA 0.075 4.815 4.740 -0.000 0.000 0.323 72 N C 1.231 176.596 175.510 -0.241 0.000 0.902 72 N CA 0.649 53.483 53.050 -0.359 0.000 1.500 72 N CB -0.049 38.051 38.487 -0.645 0.000 0.988 72 N HN 0.474 nan 8.380 nan 0.000 1.422 73 G N 2.397 111.023 108.800 -0.291 0.000 2.480 73 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 73 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 73 G C -1.096 173.753 174.900 -0.085 0.000 1.200 73 G CA 1.246 46.256 45.100 -0.149 0.000 0.782 73 G HN 0.331 nan 8.290 nan 0.000 0.554 74 P HA 0.090 nan 4.420 nan 0.000 0.209 74 P C 2.238 179.523 177.300 -0.025 0.000 1.201 74 P CA 0.578 63.663 63.100 -0.025 0.000 0.911 74 P CB -0.140 31.572 31.700 0.021 0.000 0.758 75 V N -0.007 119.889 119.914 -0.031 0.000 2.229 75 V HA -0.197 3.923 4.120 -0.000 0.000 0.243 75 V C 2.525 178.588 176.094 -0.051 0.000 1.042 75 V CA 1.655 63.932 62.300 -0.037 0.000 1.000 75 V CB -1.468 30.324 31.823 -0.052 0.000 0.637 75 V HN 0.037 nan 8.190 nan 0.000 0.446 76 L N -0.434 120.745 121.223 -0.073 0.000 2.189 76 L HA -0.208 4.132 4.340 -0.000 0.000 0.214 76 L C 2.812 179.686 176.870 0.008 0.000 1.097 76 L CA 1.439 56.250 54.840 -0.049 0.000 0.764 76 L CB -0.641 41.393 42.059 -0.042 0.000 0.900 76 L HN 0.307 nan 8.230 nan 0.000 0.436 77 R N -0.275 120.219 120.500 -0.010 0.000 2.139 77 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 77 R C -0.131 176.172 176.300 0.004 0.000 1.145 77 R CA 1.337 57.436 56.100 -0.001 0.000 0.976 77 R CB -1.392 28.898 30.300 -0.017 0.000 0.866 77 R HN 0.410 nan 8.270 nan 0.000 0.449 78 P HA -0.132 nan 4.420 nan 0.000 0.205 78 P C 1.416 178.724 177.300 0.014 0.000 1.203 78 P CA 0.765 63.865 63.100 0.000 0.000 0.926 78 P CB -0.127 31.567 31.700 -0.009 0.000 0.767 79 I N -1.068 119.506 120.570 0.007 0.000 2.043 79 I HA -0.275 3.895 4.170 -0.000 0.000 0.231 79 I C 2.346 178.519 176.117 0.094 0.000 1.024 79 I CA 1.627 62.934 61.300 0.012 0.000 1.309 79 I CB -2.135 35.837 38.000 -0.046 0.000 1.030 79 I HN -0.071 nan 8.210 nan 0.000 0.389 80 F N 0.864 120.780 119.950 -0.057 0.000 2.287 80 F HA -0.166 4.361 4.527 -0.000 0.000 0.301 80 F C 2.382 178.149 175.800 -0.054 0.000 1.069 80 F CA 0.789 58.753 58.000 -0.060 0.000 1.372 80 F CB -0.673 38.294 39.000 -0.055 0.000 1.056 80 F HN -0.141 nan 8.300 nan 0.000 0.523 81 V N -0.806 119.184 119.914 0.127 0.000 2.398 81 V HA -0.161 3.959 4.120 -0.000 0.000 0.236 81 V C 2.375 178.477 176.094 0.014 0.000 1.054 81 V CA 1.475 63.792 62.300 0.029 0.000 1.060 81 V CB -0.661 31.174 31.823 0.019 0.000 0.707 81 V HN 0.358 nan 8.190 nan 0.000 0.480 82 S N 0.850 116.558 115.700 0.015 0.000 2.374 82 S HA -0.258 4.212 4.470 -0.000 0.000 0.227 82 S C 1.979 176.579 174.600 -0.000 0.000 1.037 82 S CA 2.117 60.319 58.200 0.002 0.000 1.024 82 S CB -0.778 62.421 63.200 -0.001 0.000 0.861 82 S HN 0.369 nan 8.310 nan 0.000 0.456 83 L N 0.818 122.045 121.223 0.007 0.000 2.056 83 L HA 0.159 4.499 4.340 -0.000 0.000 0.207 83 L C 2.278 179.140 176.870 -0.013 0.000 1.078 83 L CA 1.388 56.224 54.840 -0.007 0.000 0.749 83 L CB -0.970 41.082 42.059 -0.011 0.000 0.901 83 L HN 0.354 nan 8.230 nan 0.000 0.433 84 L N -0.805 120.416 121.223 -0.003 0.000 2.042 84 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 84 L C 2.425 179.278 176.870 -0.028 0.000 1.076 84 L CA 2.204 57.023 54.840 -0.035 0.000 0.749 84 L CB -1.028 40.985 42.059 -0.075 0.000 0.893 84 L HN 0.370 nan 8.230 nan 0.000 0.432 85 S N -1.671 114.016 115.700 -0.021 0.000 2.425 85 S HA -0.055 4.415 4.470 -0.000 0.000 0.225 85 S C 1.990 176.588 174.600 -0.003 0.000 1.024 85 S CA 0.921 59.113 58.200 -0.013 0.000 0.951 85 S CB 0.025 63.215 63.200 -0.017 0.000 0.796 85 S HN 0.461 nan 8.310 nan 0.000 0.498 86 S N 1.667 117.364 115.700 -0.004 0.000 2.365 86 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 86 S C 1.092 175.698 174.600 0.010 0.000 1.039 86 S CA 1.341 59.541 58.200 -0.001 0.000 1.033 86 S CB -0.588 62.607 63.200 -0.008 0.000 0.887 86 S HN 0.789 nan 8.310 nan 0.000 0.447 87 T N 2.282 116.848 114.554 0.019 0.000 2.940 87 T HA 0.119 4.468 4.350 -0.000 0.000 0.309 87 T C -0.429 174.301 174.700 0.049 0.000 1.056 87 T CA -0.583 61.548 62.100 0.051 0.000 1.137 87 T CB 0.217 69.143 68.868 0.098 0.000 0.976 87 T HN 0.047 nan 8.240 nan 0.000 0.547 88 D N 3.337 123.771 120.400 0.056 0.000 2.434 88 D HA 0.099 4.739 4.640 -0.000 0.000 0.252 88 D C 0.758 177.085 176.300 0.045 0.000 1.185 88 D CA 0.229 54.256 54.000 0.044 0.000 0.886 88 D CB 0.427 41.254 40.800 0.044 0.000 1.148 88 D HN 0.723 nan 8.370 nan 0.000 0.483 89 T N 0.537 115.110 114.554 0.031 0.000 2.934 89 T HA 0.032 4.382 4.350 -0.000 0.000 0.306 89 T C 1.172 175.888 174.700 0.027 0.000 1.042 89 T CA -0.823 61.293 62.100 0.027 0.000 1.145 89 T CB 0.500 69.377 68.868 0.016 0.000 0.982 89 T HN 0.276 nan 8.240 nan 0.000 0.544 90 R N 1.472 121.989 120.500 0.028 0.000 2.480 90 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 90 R C 1.021 177.332 176.300 0.019 0.000 1.201 90 R CA 0.757 56.872 56.100 0.025 0.000 1.088 90 R CB -1.385 28.928 30.300 0.023 0.000 0.829 90 R HN 0.772 nan 8.270 nan 0.000 0.498 91 N N 1.644 120.354 118.700 0.017 0.000 3.243 91 N HA -0.010 4.730 4.740 -0.000 0.000 0.310 91 N C -0.724 174.794 175.510 0.014 0.000 1.313 91 N CA -0.131 52.926 53.050 0.013 0.000 1.204 91 N CB 0.171 38.664 38.487 0.011 0.000 1.483 91 N HN 0.043 nan 8.380 nan 0.000 0.553 92 R N 1.304 121.813 120.500 0.015 0.000 2.246 92 R HA 0.280 4.620 4.340 -0.000 0.000 0.332 92 R C -1.073 175.234 176.300 0.013 0.000 0.974 92 R CA -0.490 55.620 56.100 0.016 0.000 0.837 92 R CB 1.578 31.890 30.300 0.021 0.000 1.145 92 R HN 0.023 nan 8.270 nan 0.000 0.467 93 V N 6.420 126.341 119.914 0.011 0.000 2.445 93 V HA 0.299 4.419 4.120 -0.000 0.000 0.283 93 V C 0.316 176.416 176.094 0.009 0.000 1.014 93 V CA -0.185 62.121 62.300 0.009 0.000 0.852 93 V CB 1.150 32.978 31.823 0.007 0.000 1.021 93 V HN 0.744 nan 8.190 nan 0.000 0.435 94 I N 3.006 123.582 120.570 0.009 0.000 2.729 94 I HA 0.311 4.481 4.170 -0.000 0.000 0.256 94 I C 0.842 176.964 176.117 0.007 0.000 1.115 94 I CA 0.097 61.403 61.300 0.009 0.000 1.446 94 I CB 0.244 38.250 38.000 0.010 0.000 1.176 94 I HN 0.476 nan 8.210 nan 0.000 0.446 95 E N 1.511 121.716 120.200 0.007 0.000 2.257 95 E HA 0.086 4.436 4.350 -0.000 0.000 0.278 95 E C 0.706 177.309 176.600 0.005 0.000 1.049 95 E CA 0.043 56.447 56.400 0.006 0.000 0.876 95 E CB 0.964 30.668 29.700 0.006 0.000 1.035 95 E HN -0.013 nan 8.360 nan 0.000 0.419 96 V N 4.150 124.066 119.914 0.005 0.000 2.232 96 V HA -0.173 3.947 4.120 -0.000 0.000 0.237 96 V C 1.546 177.643 176.094 0.004 0.000 1.035 96 V CA 1.906 64.208 62.300 0.004 0.000 0.988 96 V CB -0.567 31.258 31.823 0.004 0.000 0.636 96 V HN 0.635 nan 8.190 nan 0.000 0.456 97 V N -2.069 117.847 119.914 0.003 0.000 3.184 97 V HA 0.239 4.359 4.120 -0.000 0.000 0.214 97 V C -0.871 175.225 176.094 0.003 0.000 1.570 97 V CA 0.050 62.352 62.300 0.003 0.000 1.160 97 V CB 0.893 32.718 31.823 0.003 0.000 1.098 97 V HN 0.578 nan 8.190 nan 0.000 0.483 98 D N 2.100 122.502 120.400 0.003 0.000 2.373 98 D HA 0.353 4.993 4.640 -0.000 0.000 0.227 98 D C -1.973 174.329 176.300 0.004 0.000 1.091 98 D CA -1.406 52.596 54.000 0.004 0.000 0.840 98 D CB 1.752 42.554 40.800 0.004 0.000 1.060 98 D HN 0.151 nan 8.370 nan 0.000 0.502 99 P HA -0.186 nan 4.420 nan 0.000 0.222 99 P C 0.609 177.913 177.300 0.006 0.000 1.154 99 P CA 1.393 64.496 63.100 0.006 0.000 0.874 99 P CB 0.348 32.052 31.700 0.006 0.000 0.787 100 S N -0.907 114.796 115.700 0.006 0.000 2.139 100 S HA 0.254 4.724 4.470 -0.000 0.000 0.183 100 S C -0.546 174.058 174.600 0.005 0.000 1.473 100 S CA -0.823 57.380 58.200 0.006 0.000 1.263 100 S CB -1.602 61.602 63.200 0.006 0.000 1.170 100 S HN 0.184 nan 8.310 nan 0.000 0.430 101 N N 0.834 119.537 118.700 0.005 0.000 2.346 101 N HA 0.581 5.321 4.740 -0.000 0.000 0.289 101 N C -2.475 173.038 175.510 0.004 0.000 1.027 101 N CA -1.659 51.394 53.050 0.004 0.000 0.864 101 N CB 1.794 40.283 38.487 0.004 0.000 1.370 101 N HN -0.015 nan 8.380 nan 0.000 0.481 102 P HA 0.033 nan 4.420 nan 0.000 0.239 102 P C 0.754 178.056 177.300 0.004 0.000 1.188 102 P CA 0.558 63.660 63.100 0.004 0.000 0.794 102 P CB 0.391 32.093 31.700 0.004 0.000 0.937 103 T N -3.357 111.200 114.554 0.004 0.000 3.312 103 T HA 0.073 4.423 4.350 -0.000 0.000 0.251 103 T C 1.039 175.742 174.700 0.005 0.000 1.012 103 T CA 0.143 62.246 62.100 0.005 0.000 0.925 103 T CB -1.166 67.704 68.868 0.004 0.000 1.049 103 T HN -0.093 nan 8.240 nan 0.000 0.583 104 T N 1.551 116.109 114.554 0.006 0.000 2.746 104 T HA 0.124 4.474 4.350 -0.000 0.000 0.267 104 T C 1.321 176.026 174.700 0.008 0.000 1.039 104 T CA 1.228 63.333 62.100 0.007 0.000 1.142 104 T CB -0.224 68.648 68.868 0.007 0.000 0.866 104 T HN 0.676 nan 8.240 nan 0.000 0.444 105 A N 0.104 122.928 122.820 0.007 0.000 3.176 105 A HA 0.535 4.855 4.320 -0.000 0.000 0.265 105 A C 0.865 178.453 177.584 0.007 0.000 0.936 105 A CA -0.524 51.517 52.037 0.008 0.000 1.033 105 A CB 0.394 19.399 19.000 0.009 0.000 1.158 105 A HN 0.355 nan 8.150 nan 0.000 0.485 106 E N -0.899 119.304 120.200 0.006 0.000 2.756 106 E HA 0.093 4.443 4.350 -0.000 0.000 0.192 106 E C 1.173 177.776 176.600 0.005 0.000 1.022 106 E CA 0.863 57.266 56.400 0.005 0.000 1.224 106 E CB 0.554 30.257 29.700 0.004 0.000 1.252 106 E HN 0.423 nan 8.360 nan 0.000 0.494 107 S N 0.921 116.623 115.700 0.004 0.000 2.502 107 S HA 0.158 4.628 4.470 -0.000 0.000 0.228 107 S C 1.779 176.382 174.600 0.004 0.000 1.061 107 S CA -0.153 58.049 58.200 0.004 0.000 0.935 107 S CB 0.242 63.444 63.200 0.004 0.000 0.809 107 S HN 0.225 nan 8.310 nan 0.000 0.510 108 L N 0.914 122.140 121.223 0.005 0.000 1.993 108 L HA 0.091 4.431 4.340 -0.000 0.000 0.206 108 L C 0.927 177.800 176.870 0.006 0.000 1.074 108 L CA 1.276 56.120 54.840 0.006 0.000 0.746 108 L CB -0.065 41.998 42.059 0.006 0.000 0.896 108 L HN 0.317 nan 8.230 nan 0.000 0.435 109 N N -2.007 116.697 118.700 0.007 0.000 3.229 109 N HA 0.533 5.273 4.740 -0.000 0.000 0.315 109 N C -1.572 173.943 175.510 0.008 0.000 1.520 109 N CA -0.115 52.940 53.050 0.008 0.000 0.769 109 N CB 2.101 40.593 38.487 0.010 0.000 1.766 109 N HN 0.195 nan 8.380 nan 0.000 0.618 110 A N -0.031 122.794 122.820 0.008 0.000 2.527 110 A HA 0.498 4.818 4.320 -0.000 0.000 0.293 110 A C 1.073 178.662 177.584 0.009 0.000 1.117 110 A CA -0.534 51.508 52.037 0.008 0.000 0.723 110 A CB 0.875 19.879 19.000 0.006 0.000 1.313 110 A HN 0.348 nan 8.150 nan 0.000 0.411 111 V N 1.766 121.685 119.914 0.009 0.000 2.223 111 V HA -0.331 3.789 4.120 -0.000 0.000 0.253 111 V C 2.548 178.649 176.094 0.010 0.000 1.061 111 V CA 2.568 64.874 62.300 0.010 0.000 1.035 111 V CB -0.773 31.055 31.823 0.008 0.000 0.653 111 V HN 0.919 nan 8.190 nan 0.000 0.454 112 K N -0.485 119.920 120.400 0.008 0.000 2.103 112 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 112 K C 2.260 178.866 176.600 0.009 0.000 1.048 112 K CA 1.267 57.558 56.287 0.007 0.000 0.930 112 K CB -0.461 32.041 32.500 0.005 0.000 0.716 112 K HN 0.410 nan 8.250 nan 0.000 0.444 113 R N 0.240 120.746 120.500 0.010 0.000 2.082 113 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 113 R C 2.402 178.712 176.300 0.017 0.000 1.136 113 R CA 1.776 57.883 56.100 0.012 0.000 0.935 113 R CB -1.442 28.865 30.300 0.012 0.000 0.842 113 R HN 0.256 nan 8.270 nan 0.000 0.430 114 T N 1.636 116.202 114.554 0.020 0.000 2.770 114 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 114 T C 1.283 176.002 174.700 0.032 0.000 1.039 114 T CA 1.630 63.746 62.100 0.027 0.000 1.142 114 T CB -0.306 68.578 68.868 0.026 0.000 0.868 114 T HN 0.212 nan 8.240 nan 0.000 0.435 115 D N 1.680 122.095 120.400 0.025 0.000 2.097 115 D HA -0.074 4.566 4.640 -0.000 0.000 0.195 115 D C 1.644 177.954 176.300 0.018 0.000 0.989 115 D CA 0.916 54.931 54.000 0.024 0.000 0.827 115 D CB -0.357 40.453 40.800 0.018 0.000 0.966 115 D HN 0.342 nan 8.370 nan 0.000 0.456 116 D N 0.096 120.503 120.400 0.012 0.000 2.363 116 D HA 0.075 4.715 4.640 -0.000 0.000 0.226 116 D C 1.651 177.954 176.300 0.004 0.000 1.020 116 D CA 0.204 54.206 54.000 0.004 0.000 0.892 116 D CB 0.302 41.103 40.800 0.002 0.000 0.900 116 D HN 0.136 nan 8.370 nan 0.000 0.531 117 A N 0.565 123.395 122.820 0.017 0.000 1.872 117 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 117 A C 2.366 179.958 177.584 0.014 0.000 1.187 117 A CA 1.228 53.280 52.037 0.024 0.000 0.614 117 A CB -0.410 18.619 19.000 0.049 0.000 0.826 117 A HN 0.171 nan 8.150 nan 0.000 0.442 118 S N -1.157 114.556 115.700 0.021 0.000 2.399 118 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 118 S C 1.788 176.335 174.600 -0.087 0.000 1.022 118 S CA 1.936 60.129 58.200 -0.011 0.000 0.983 118 S CB -0.305 62.917 63.200 0.037 0.000 0.803 118 S HN 0.582 nan 8.310 nan 0.000 0.480 119 T N 1.038 115.557 114.554 -0.058 0.000 3.081 119 T HA 0.376 4.726 4.350 -0.000 0.000 0.250 119 T C 1.744 176.403 174.700 -0.069 0.000 1.100 119 T CA 0.567 62.623 62.100 -0.073 0.000 1.038 119 T CB -0.002 68.840 68.868 -0.044 0.000 0.962 119 T HN 0.403 nan 8.240 nan 0.000 0.516 120 A N 1.485 124.272 122.820 -0.055 0.000 1.930 120 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 120 A C 2.564 180.106 177.584 -0.070 0.000 1.175 120 A CA 1.623 53.632 52.037 -0.047 0.000 0.627 120 A CB -0.915 18.068 19.000 -0.028 0.000 0.815 120 A HN 0.486 nan 8.150 nan 0.000 0.443 121 A N 0.101 122.859 122.820 -0.103 0.000 1.851 121 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 121 A C 2.186 179.657 177.584 -0.188 0.000 1.195 121 A CA 1.952 53.888 52.037 -0.168 0.000 0.622 121 A CB -0.682 18.131 19.000 -0.312 0.000 0.831 121 A HN 0.596 nan 8.150 nan 0.000 0.444 122 R N -0.390 119.988 120.500 -0.205 0.000 2.223 122 R HA -0.241 4.099 4.340 -0.000 0.000 0.229 122 R C 2.173 178.419 176.300 -0.091 0.000 1.105 122 R CA 2.390 58.398 56.100 -0.155 0.000 0.880 122 R CB -0.709 29.521 30.300 -0.116 0.000 0.853 122 R HN 0.428 nan 8.270 nan 0.000 0.429 123 A N 0.283 123.064 122.820 -0.066 0.000 2.121 123 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 123 A C 1.852 179.410 177.584 -0.042 0.000 1.154 123 A CA 1.218 53.228 52.037 -0.045 0.000 0.679 123 A CB -0.248 18.731 19.000 -0.035 0.000 0.795 123 A HN 0.508 nan 8.150 nan 0.000 0.458 124 E N 0.192 120.361 120.200 -0.052 0.000 2.107 124 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 124 E C 1.884 178.454 176.600 -0.049 0.000 0.982 124 E CA 0.791 57.163 56.400 -0.047 0.000 0.809 124 E CB -0.394 29.277 29.700 -0.049 0.000 0.756 124 E HN 0.747 nan 8.360 nan 0.000 0.459 125 I N 1.344 121.884 120.570 -0.050 0.000 2.208 125 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 125 I C 2.288 178.398 176.117 -0.011 0.000 1.097 125 I CA 1.688 62.975 61.300 -0.022 0.000 1.363 125 I CB -0.270 37.736 38.000 0.010 0.000 1.051 125 I HN 0.035 nan 8.210 nan 0.000 0.413 126 D N 0.757 121.148 120.400 -0.015 0.000 2.123 126 D HA -0.180 4.460 4.640 -0.000 0.000 0.200 126 D C 2.000 178.290 176.300 -0.016 0.000 0.976 126 D CA 1.093 55.088 54.000 -0.009 0.000 0.831 126 D CB -0.089 40.706 40.800 -0.009 0.000 0.974 126 D HN 0.115 nan 8.370 nan 0.000 0.469 127 N N 0.060 118.746 118.700 -0.024 0.000 2.272 127 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 127 N C 1.908 177.396 175.510 -0.036 0.000 1.014 127 N CA 0.336 53.370 53.050 -0.026 0.000 0.870 127 N CB -0.111 38.360 38.487 -0.027 0.000 0.975 127 N HN 0.335 nan 8.380 nan 0.000 0.433 128 L N 0.611 121.804 121.223 -0.049 0.000 2.027 128 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 128 L C 2.322 179.163 176.870 -0.050 0.000 1.074 128 L CA 0.724 55.520 54.840 -0.072 0.000 0.745 128 L CB -0.202 41.798 42.059 -0.100 0.000 0.898 128 L HN 0.129 nan 8.230 nan 0.000 0.433 129 I N 0.045 120.601 120.570 -0.024 0.000 2.091 129 I HA -0.391 3.779 4.170 -0.000 0.000 0.239 129 I C 2.468 178.578 176.117 -0.011 0.000 1.061 129 I CA 2.161 63.456 61.300 -0.008 0.000 1.317 129 I CB -0.067 37.938 38.000 0.009 0.000 1.031 129 I HN 0.411 nan 8.210 nan 0.000 0.401 130 E N -0.009 120.184 120.200 -0.010 0.000 2.031 130 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 130 E C 2.043 178.635 176.600 -0.013 0.000 0.994 130 E CA 1.746 58.141 56.400 -0.008 0.000 0.800 130 E CB -0.564 29.133 29.700 -0.005 0.000 0.752 130 E HN 0.258 nan 8.360 nan 0.000 0.447 131 S N 0.753 116.442 115.700 -0.019 0.000 2.383 131 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 131 S C 1.985 176.567 174.600 -0.030 0.000 1.026 131 S CA 1.233 59.421 58.200 -0.020 0.000 0.981 131 S CB -0.398 62.790 63.200 -0.020 0.000 0.818 131 S HN 0.484 nan 8.310 nan 0.000 0.472 132 I N -1.031 119.513 120.570 -0.044 0.000 3.428 132 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 132 I C 1.803 177.899 176.117 -0.036 0.000 1.287 132 I CA 0.591 61.859 61.300 -0.053 0.000 1.396 132 I CB -0.274 37.675 38.000 -0.085 0.000 1.062 132 I HN -0.017 nan 8.210 nan 0.000 0.471 133 S N -0.092 115.594 115.700 -0.024 0.000 2.501 133 S HA 0.132 4.602 4.470 -0.000 0.000 0.220 133 S C 1.831 176.417 174.600 -0.022 0.000 0.997 133 S CA 0.649 58.842 58.200 -0.012 0.000 0.919 133 S CB -0.025 63.174 63.200 -0.002 0.000 0.778 133 S HN 0.392 nan 8.310 nan 0.000 0.523 134 K N 0.281 120.661 120.400 -0.033 0.000 2.448 134 K HA 0.266 4.586 4.320 -0.000 0.000 0.220 134 K C 1.191 177.736 176.600 -0.092 0.000 1.259 134 K CA 0.449 56.703 56.287 -0.056 0.000 0.810 134 K CB -1.110 31.367 32.500 -0.037 0.000 1.540 134 K HN 0.258 nan 8.250 nan 0.000 0.434 135 G N 1.995 110.764 108.800 -0.051 0.000 2.614 135 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.229 135 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.229 135 G C -0.363 174.523 174.900 -0.023 0.000 1.232 135 G CA -0.032 45.062 45.100 -0.009 0.000 0.857 135 G HN 0.096 nan 8.290 nan 0.000 0.560 136 F N 1.248 121.201 119.950 0.005 0.000 2.506 136 F HA 0.183 4.710 4.527 -0.000 0.000 0.387 136 F C 1.027 176.831 175.800 0.006 0.000 1.053 136 F CA 1.385 59.395 58.000 0.017 0.000 1.083 136 F CB 0.555 39.568 39.000 0.021 0.000 1.010 136 F HN 0.623 nan 8.300 nan 0.000 0.551 137 D N -0.470 120.022 120.400 0.153 0.000 1.765 137 D HA -0.022 4.618 4.640 -0.000 0.000 0.706 137 D C -0.650 175.735 176.300 0.142 0.000 0.679 137 D CA -0.083 53.975 54.000 0.097 0.000 1.216 137 D CB -0.015 40.758 40.800 -0.044 0.000 1.313 137 D HN 0.083 nan 8.370 nan 0.000 0.436 138 V N 1.443 121.424 119.914 0.112 0.000 2.584 138 V HA -0.030 4.090 4.120 -0.000 0.000 0.303 138 V C -0.430 175.883 176.094 0.365 0.000 1.035 138 V CA 0.285 62.673 62.300 0.147 0.000 1.172 138 V CB -0.411 31.446 31.823 0.058 0.000 0.896 138 V HN 0.091 nan 8.190 nan 0.000 0.486 139 Y N 3.609 123.943 120.300 0.056 0.000 2.841 139 Y HA 0.456 5.006 4.550 0.000 0.000 0.329 139 Y C 0.319 176.330 175.900 0.186 0.000 1.062 139 Y CA -1.230 56.947 58.100 0.128 0.000 1.281 139 Y CB 0.444 38.963 38.460 0.099 0.000 1.147 139 Y HN 0.821 nan 8.280 nan 0.000 0.521 140 D N 0.023 120.516 120.400 0.156 0.000 2.511 140 D HA 0.376 5.016 4.640 -0.000 0.000 0.283 140 D C 1.340 177.743 176.300 0.171 0.000 1.198 140 D CA -0.374 53.692 54.000 0.110 0.000 1.097 140 D CB 0.818 41.669 40.800 0.084 0.000 1.160 140 D HN 0.226 nan 8.370 nan 0.000 0.589 141 R N 0.131 120.735 120.500 0.174 0.000 2.092 141 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 141 R C 1.766 178.037 176.300 -0.048 0.000 1.140 141 R CA 1.498 57.746 56.100 0.246 0.000 0.910 141 R CB -0.606 29.781 30.300 0.146 0.000 0.822 141 R HN 0.332 nan 8.270 nan 0.000 0.433 142 A N 0.098 122.856 122.820 -0.105 0.000 2.235 142 A HA 0.016 4.336 4.320 -0.000 0.000 0.208 142 A C 1.852 179.293 177.584 -0.238 0.000 1.172 142 A CA 0.838 52.754 52.037 -0.201 0.000 0.786 142 A CB -0.101 18.839 19.000 -0.100 0.000 0.804 142 A HN 0.220 nan 8.150 nan 0.000 0.479 143 S N -0.898 114.662 115.700 -0.233 0.000 2.456 143 S HA 0.047 4.517 4.470 -0.000 0.000 0.224 143 S C 1.465 175.608 174.600 -0.762 0.000 1.035 143 S CA 0.844 58.852 58.200 -0.321 0.000 0.940 143 S CB -0.359 62.745 63.200 -0.160 0.000 0.799 143 S HN 0.863 nan 8.310 nan 0.000 0.508 144 F N 2.318 121.809 119.950 -0.765 0.000 2.407 144 F HA 0.199 4.726 4.527 -0.000 0.000 0.299 144 F C 2.001 177.543 175.800 -0.430 0.000 1.097 144 F CA 0.946 58.467 58.000 -0.798 0.000 1.422 144 F CB -0.435 38.255 39.000 -0.516 0.000 1.067 144 F HN 0.071 nan 8.300 nan 0.000 0.539 145 E N 1.997 121.599 120.200 -0.997 0.000 2.077 145 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 145 E C 2.248 178.647 176.600 -0.335 0.000 0.989 145 E CA 1.397 57.391 56.400 -0.677 0.000 0.800 145 E CB -0.496 28.867 29.700 -0.561 0.000 0.746 145 E HN 0.476 nan 8.360 nan 0.000 0.452 146 A N 1.447 124.104 122.820 -0.271 0.000 1.883 146 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 146 A C 2.465 180.031 177.584 -0.030 0.000 1.186 146 A CA 2.581 54.550 52.037 -0.113 0.000 0.624 146 A CB -0.875 18.099 19.000 -0.044 0.000 0.822 146 A HN 0.404 nan 8.150 nan 0.000 0.444 147 A N -0.612 122.220 122.820 0.019 0.000 1.825 147 A HA 0.311 4.631 4.320 -0.000 0.000 0.214 147 A C 0.591 178.289 177.584 0.189 0.000 1.206 147 A CA 0.673 52.812 52.037 0.170 0.000 0.609 147 A CB -0.617 18.597 19.000 0.356 0.000 0.851 147 A HN 0.348 nan 8.150 nan 0.000 0.445 148 F N 0.895 120.745 119.950 -0.166 0.000 2.384 148 F HA 0.445 4.972 4.527 -0.000 0.000 0.338 148 F C 0.778 176.371 175.800 -0.344 0.000 1.103 148 F CA -1.447 56.376 58.000 -0.295 0.000 1.157 148 F CB 0.600 39.340 39.000 -0.433 0.000 1.167 148 F HN -0.064 nan 8.300 nan 0.000 0.529 149 S N 1.939 117.534 115.700 -0.175 0.000 2.510 149 S HA 0.354 4.824 4.470 -0.000 0.000 0.279 149 S C -0.212 174.259 174.600 -0.215 0.000 1.284 149 S CA -0.565 57.541 58.200 -0.157 0.000 1.059 149 S CB 0.613 63.748 63.200 -0.108 0.000 0.901 149 S HN 0.324 nan 8.310 nan 0.000 0.491 150 V N 5.242 125.095 119.914 -0.102 0.000 2.334 150 V HA 0.472 4.592 4.120 -0.000 0.000 0.281 150 V C -0.501 175.696 176.094 0.171 0.000 1.016 150 V CA -0.380 61.963 62.300 0.071 0.000 0.832 150 V CB 1.176 32.988 31.823 -0.019 0.000 0.999 150 V HN 0.671 nan 8.190 nan 0.000 0.439 151 V N 5.031 125.153 119.914 0.347 0.000 2.707 151 V HA 0.360 4.480 4.120 -0.000 0.000 0.271 151 V C -1.607 174.768 176.094 0.470 0.000 1.013 151 V CA -0.459 62.024 62.300 0.306 0.000 0.908 151 V CB 1.737 33.682 31.823 0.203 0.000 1.051 151 V HN 0.857 nan 8.190 nan 0.000 0.476 152 W N 4.625 126.021 121.300 0.160 0.000 2.527 152 W HA 0.542 5.202 4.660 0.000 0.000 0.293 152 W C 0.056 176.601 176.519 0.043 0.000 1.036 152 W CA -0.842 56.547 57.345 0.073 0.000 1.233 152 W CB 1.836 31.275 29.460 -0.034 0.000 1.116 152 W HN 0.543 nan 8.180 nan 0.000 0.335 153 S N 3.782 119.488 115.700 0.011 0.000 2.489 153 S HA 0.668 5.138 4.470 -0.000 0.000 0.277 153 S C -0.369 174.073 174.600 -0.264 0.000 1.230 153 S CA -0.004 58.131 58.200 -0.107 0.000 1.053 153 S CB 0.641 63.841 63.200 0.000 0.000 0.955 153 S HN 0.435 nan 8.310 nan 0.000 0.488 154 E N 2.883 122.923 120.200 -0.267 0.000 2.321 154 E HA 0.659 5.009 4.350 -0.000 0.000 0.281 154 E C -0.023 176.469 176.600 -0.181 0.000 0.910 154 E CA -1.166 55.076 56.400 -0.263 0.000 0.770 154 E CB 1.192 30.654 29.700 -0.398 0.000 1.225 154 E HN 0.485 nan 8.360 nan 0.000 0.417 155 A N 3.079 125.821 122.820 -0.131 0.000 1.922 155 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 155 A C 1.903 179.433 177.584 -0.089 0.000 1.370 155 A CA 1.657 53.636 52.037 -0.097 0.000 0.627 155 A CB -0.917 18.042 19.000 -0.069 0.000 1.060 155 A HN 0.754 nan 8.150 nan 0.000 0.487 156 T N -3.299 111.210 114.554 -0.076 0.000 3.000 156 T HA 0.085 4.435 4.350 -0.000 0.000 0.233 156 T C 0.889 175.549 174.700 -0.066 0.000 1.036 156 T CA 1.534 63.596 62.100 -0.063 0.000 1.333 156 T CB -0.759 68.080 68.868 -0.047 0.000 1.048 156 T HN 0.180 nan 8.240 nan 0.000 0.425 157 T N 1.526 116.045 114.554 -0.060 0.000 3.393 157 T HA 0.432 4.782 4.350 -0.000 0.000 0.255 157 T C 0.911 175.575 174.700 -0.060 0.000 1.008 157 T CA -0.442 61.625 62.100 -0.055 0.000 1.053 157 T CB 0.193 69.038 68.868 -0.039 0.000 1.120 157 T HN 0.297 nan 8.240 nan 0.000 0.538 158 S N 1.306 116.955 115.700 -0.086 0.000 2.478 158 S HA 0.066 4.536 4.470 -0.000 0.000 0.222 158 S C 1.422 175.951 174.600 -0.118 0.000 1.008 158 S CA 0.242 58.379 58.200 -0.107 0.000 0.928 158 S CB 0.123 63.231 63.200 -0.153 0.000 0.781 158 S HN 0.279 nan 8.310 nan 0.000 0.518 159 K N 1.795 122.122 120.400 -0.122 0.000 2.684 159 K HA 0.549 4.869 4.320 -0.000 0.000 0.215 159 K C -0.075 176.480 176.600 -0.075 0.000 1.073 159 K CA -0.155 56.054 56.287 -0.130 0.000 1.197 159 K CB 0.564 32.965 32.500 -0.164 0.000 0.955 159 K HN 0.300 nan 8.250 nan 0.000 0.473 160 A N 0.000 122.792 122.820 -0.047 0.000 2.254 160 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 160 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 160 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486