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 1q86_1_X DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.132 176.300 -0.281 0.000 1.140 1 M CA 0.000 55.132 55.300 -0.280 0.000 0.988 1 M CB 0.000 32.483 32.600 -0.196 0.000 1.302 2 H N 1.647 120.690 119.070 -0.045 0.000 2.616 2 H HA 0.871 5.427 4.556 -0.000 0.000 0.353 2 H C -0.100 175.225 175.328 -0.004 0.000 1.170 2 H CA -0.594 55.465 56.048 0.019 0.000 1.212 2 H CB 1.983 31.808 29.762 0.104 0.000 1.653 2 H HN 0.746 nan 8.280 nan 0.000 0.537 3 A N 2.856 125.786 122.820 0.183 0.000 2.249 3 A HA 0.384 4.704 4.320 -0.000 0.000 0.314 3 A C -0.775 176.866 177.584 0.095 0.000 1.290 3 A CA -0.534 51.553 52.037 0.084 0.000 0.893 3 A CB 0.111 19.140 19.000 0.049 0.000 1.165 3 A HN 0.548 nan 8.150 nan 0.000 0.530 4 L N 3.590 124.851 121.223 0.063 0.000 2.295 4 L HA 0.572 4.912 4.340 -0.000 0.000 0.285 4 L C -1.046 175.856 176.870 0.054 0.000 1.035 4 L CA -0.618 54.262 54.840 0.066 0.000 0.806 4 L CB 1.762 43.840 42.059 0.031 0.000 1.214 4 L HN 0.457 nan 8.230 nan 0.000 0.426 5 V N 3.847 123.795 119.914 0.058 0.000 2.525 5 V HA 0.211 4.331 4.120 -0.000 0.000 0.299 5 V C -0.168 175.972 176.094 0.077 0.000 1.034 5 V CA -0.697 61.641 62.300 0.063 0.000 0.863 5 V CB 1.754 33.602 31.823 0.043 0.000 0.999 5 V HN 0.770 nan 8.190 nan 0.000 0.423 6 Q N 4.016 123.869 119.800 0.089 0.000 2.296 6 Q HA 0.401 4.741 4.340 -0.000 0.000 0.262 6 Q C -0.192 175.869 176.000 0.101 0.000 0.981 6 Q CA 0.069 55.926 55.803 0.091 0.000 0.905 6 Q CB 0.945 29.722 28.738 0.065 0.000 1.186 6 Q HN 0.812 nan 8.270 nan 0.000 0.399 7 L N 3.166 124.455 121.223 0.110 0.000 2.731 7 L HA 0.355 4.695 4.340 -0.000 0.000 0.240 7 L C 0.241 177.183 176.870 0.120 0.000 1.120 7 L CA -0.018 54.889 54.840 0.112 0.000 0.913 7 L CB 0.424 42.517 42.059 0.057 0.000 1.213 7 L HN 0.572 nan 8.230 nan 0.000 0.515 8 R N -0.237 120.351 120.500 0.147 0.000 2.621 8 R HA 0.482 4.822 4.340 -0.000 0.000 0.292 8 R C 0.171 176.554 176.300 0.138 0.000 0.969 8 R CA -0.558 55.645 56.100 0.173 0.000 0.887 8 R CB 1.856 32.329 30.300 0.288 0.000 1.180 8 R HN -0.019 nan 8.270 nan 0.000 0.450 9 G N 0.814 109.670 108.800 0.094 0.000 2.744 9 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.257 9 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.257 9 G C 0.580 175.475 174.900 -0.009 0.000 1.244 9 G CA -0.141 44.982 45.100 0.038 0.000 0.916 9 G HN 0.835 nan 8.290 nan 0.000 0.564 10 E N -1.638 118.536 120.200 -0.043 0.000 2.250 10 E HA 0.057 4.407 4.350 -0.000 0.000 0.192 10 E C 0.742 177.291 176.600 -0.085 0.000 0.986 10 E CA -0.257 56.087 56.400 -0.094 0.000 0.849 10 E CB -0.112 29.538 29.700 -0.083 0.000 0.797 10 E HN 0.148 nan 8.360 nan 0.000 0.482 11 V N 3.404 123.291 119.914 -0.044 0.000 2.584 11 V HA -0.139 3.981 4.120 -0.000 0.000 0.303 11 V C 0.431 176.500 176.094 -0.043 0.000 1.035 11 V CA 0.786 63.063 62.300 -0.038 0.000 1.172 11 V CB -0.221 31.592 31.823 -0.017 0.000 0.896 11 V HN 0.506 nan 8.190 nan 0.000 0.486 12 N N 0.535 119.198 118.700 -0.063 0.000 2.961 12 N HA -0.216 4.524 4.740 -0.000 0.000 0.223 12 N C 0.249 175.676 175.510 -0.138 0.000 0.866 12 N CA 1.812 54.813 53.050 -0.081 0.000 1.030 12 N CB -0.853 37.611 38.487 -0.038 0.000 1.037 12 N HN 0.911 nan 8.380 nan 0.000 0.608 13 M N 1.520 121.020 119.600 -0.166 0.000 2.217 13 M HA 0.217 4.697 4.480 -0.000 0.000 0.354 13 M C 0.367 176.508 176.300 -0.264 0.000 1.225 13 M CA -0.142 54.977 55.300 -0.302 0.000 1.137 13 M CB 0.624 32.842 32.600 -0.637 0.000 1.576 13 M HN -0.007 nan 8.290 nan 0.000 0.461 14 H N 3.369 122.354 119.070 -0.142 0.000 3.134 14 H HA -0.055 4.501 4.556 -0.000 0.000 0.326 14 H C 0.817 176.069 175.328 -0.128 0.000 1.017 14 H CA 1.069 57.061 56.048 -0.093 0.000 1.359 14 H CB 0.466 30.199 29.762 -0.049 0.000 1.300 14 H HN 0.857 nan 8.280 nan 0.000 0.596 15 T N 1.591 116.170 114.554 0.041 0.000 2.777 15 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 15 T C 1.541 176.228 174.700 -0.021 0.000 1.040 15 T CA 1.343 63.434 62.100 -0.014 0.000 1.141 15 T CB -0.101 68.764 68.868 -0.005 0.000 0.868 15 T HN 0.708 nan 8.240 nan 0.000 0.444 16 D N 1.338 121.738 120.400 0.000 0.000 2.263 16 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 16 D C 1.851 178.127 176.300 -0.040 0.000 0.971 16 D CA 0.712 54.697 54.000 -0.025 0.000 0.867 16 D CB -0.486 40.295 40.800 -0.032 0.000 0.929 16 D HN 0.414 nan 8.370 nan 0.000 0.492 17 I N -0.140 120.405 120.570 -0.041 0.000 2.296 17 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 17 I C 2.818 178.857 176.117 -0.130 0.000 1.087 17 I CA 0.407 61.659 61.300 -0.080 0.000 1.393 17 I CB -0.405 37.524 38.000 -0.119 0.000 1.093 17 I HN -0.016 nan 8.210 nan 0.000 0.421 18 Q N 1.039 120.745 119.800 -0.157 0.000 2.096 18 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 18 Q C 1.692 177.621 176.000 -0.118 0.000 0.982 18 Q CA 1.917 57.623 55.803 -0.161 0.000 0.850 18 Q CB 0.058 28.708 28.738 -0.147 0.000 0.901 18 Q HN 0.435 nan 8.270 nan 0.000 0.422 19 D N -0.694 119.656 120.400 -0.084 0.000 2.178 19 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 19 D C 1.773 178.030 176.300 -0.073 0.000 0.980 19 D CA 1.511 55.471 54.000 -0.065 0.000 0.842 19 D CB -0.240 40.533 40.800 -0.044 0.000 0.948 19 D HN 0.270 nan 8.370 nan 0.000 0.472 20 T N 1.266 115.775 114.554 -0.074 0.000 2.737 20 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 20 T C 2.222 176.873 174.700 -0.081 0.000 1.038 20 T CA 0.400 62.460 62.100 -0.066 0.000 1.144 20 T CB -0.251 68.584 68.868 -0.054 0.000 0.866 20 T HN 0.134 nan 8.240 nan 0.000 0.434 21 L N 0.658 121.818 121.223 -0.104 0.000 2.127 21 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 21 L C 2.681 179.423 176.870 -0.212 0.000 1.089 21 L CA 1.502 56.266 54.840 -0.128 0.000 0.757 21 L CB -0.520 41.456 42.059 -0.139 0.000 0.899 21 L HN 0.380 nan 8.230 nan 0.000 0.434 22 E N -0.414 119.645 120.200 -0.235 0.000 2.107 22 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 22 E C 2.299 178.796 176.600 -0.170 0.000 0.982 22 E CA 0.959 57.150 56.400 -0.349 0.000 0.809 22 E CB 0.006 29.613 29.700 -0.155 0.000 0.756 22 E HN 0.467 nan 8.360 nan 0.000 0.459 23 M N 0.181 119.732 119.600 -0.082 0.000 2.296 23 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 23 M C 1.344 177.642 176.300 -0.003 0.000 1.064 23 M CA 0.937 56.222 55.300 -0.026 0.000 1.109 23 M CB 0.182 32.763 32.600 -0.031 0.000 1.396 23 M HN 0.070 nan 8.290 nan 0.000 0.430 24 L N 0.750 121.958 121.223 -0.024 0.000 2.672 24 L HA 0.086 4.426 4.340 -0.000 0.000 0.236 24 L C 0.126 176.990 176.870 -0.010 0.000 1.186 24 L CA -0.211 54.643 54.840 0.024 0.000 0.977 24 L CB -0.737 41.337 42.059 0.025 0.000 1.203 24 L HN 0.429 nan 8.230 nan 0.000 0.448 25 N N 1.126 119.806 118.700 -0.034 0.000 2.708 25 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 25 N C 0.005 175.484 175.510 -0.051 0.000 1.123 25 N CA 1.170 54.227 53.050 0.013 0.000 0.739 25 N CB -1.270 37.265 38.487 0.080 0.000 1.113 25 N HN 0.575 nan 8.380 nan 0.000 0.561 26 I N -2.181 118.239 120.570 -0.251 0.000 2.378 26 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 26 I C 0.265 176.123 176.117 -0.432 0.000 0.992 26 I CA -0.582 60.636 61.300 -0.136 0.000 1.154 26 I CB 1.227 39.207 38.000 -0.035 0.000 1.315 26 I HN -0.065 nan 8.210 nan 0.000 0.448 27 H N 4.470 123.506 119.070 -0.058 0.000 3.078 27 H HA 0.457 5.013 4.556 -0.000 0.000 0.263 27 H C -0.835 174.084 175.328 -0.682 0.000 1.177 27 H CA -0.294 55.555 56.048 -0.331 0.000 1.128 27 H CB 0.284 29.816 29.762 -0.383 0.000 1.623 27 H HN 0.571 nan 8.280 nan 0.000 0.592 28 H N -0.762 118.180 119.070 -0.214 0.000 3.037 28 H HA 0.222 4.778 4.556 -0.000 0.000 0.355 28 H C -0.523 174.646 175.328 -0.265 0.000 1.263 28 H CA -0.872 54.958 56.048 -0.365 0.000 1.129 28 H CB 1.684 30.982 29.762 -0.774 0.000 1.861 28 H HN -0.110 nan 8.280 nan 0.000 0.546 29 V N 2.535 122.442 119.914 -0.012 0.000 2.740 29 V HA -0.083 4.037 4.120 -0.000 0.000 0.303 29 V C 0.734 176.854 176.094 0.044 0.000 1.054 29 V CA 0.436 62.751 62.300 0.025 0.000 1.106 29 V CB 0.215 32.060 31.823 0.036 0.000 0.957 29 V HN 0.903 nan 8.190 nan 0.000 0.486 30 N N 0.871 119.632 118.700 0.102 0.000 2.965 30 N HA -0.174 4.566 4.740 -0.000 0.000 0.232 30 N C 0.124 175.783 175.510 0.249 0.000 0.913 30 N CA 1.085 54.221 53.050 0.144 0.000 0.981 30 N CB -1.442 37.108 38.487 0.105 0.000 1.077 30 N HN 0.902 nan 8.380 nan 0.000 0.589 31 H N -0.397 118.717 119.070 0.074 0.000 2.525 31 H HA 0.441 4.997 4.556 -0.000 0.000 0.339 31 H C 0.106 175.461 175.328 0.046 0.000 1.109 31 H CA -0.140 55.950 56.048 0.070 0.000 1.352 31 H CB 1.531 31.357 29.762 0.106 0.000 1.461 31 H HN 0.278 nan 8.280 nan 0.000 0.533 32 C N 3.417 122.772 119.300 0.092 0.000 2.561 32 C HA 0.584 5.044 4.460 -0.000 0.000 0.319 32 C C 0.136 175.135 174.990 0.015 0.000 1.198 32 C CA -0.109 58.938 59.018 0.048 0.000 1.665 32 C CB 1.422 29.179 27.740 0.028 0.000 2.258 32 C HN 0.852 nan 8.230 nan 0.000 0.493 33 T N 3.880 118.441 114.554 0.013 0.000 2.883 33 T HA 0.648 4.998 4.350 -0.000 0.000 0.296 33 T C -1.558 173.129 174.700 -0.022 0.000 1.117 33 T CA -0.481 61.614 62.100 -0.008 0.000 1.006 33 T CB 1.094 69.961 68.868 -0.002 0.000 1.191 33 T HN 0.694 nan 8.240 nan 0.000 0.508 34 L N 3.135 124.328 121.223 -0.049 0.000 2.298 34 L HA 0.741 5.081 4.340 -0.000 0.000 0.284 34 L C -0.413 176.370 176.870 -0.144 0.000 1.013 34 L CA -1.105 53.691 54.840 -0.073 0.000 0.824 34 L CB 1.581 43.594 42.059 -0.076 0.000 1.221 34 L HN 0.377 nan 8.230 nan 0.000 0.418 35 V N 5.244 125.053 119.914 -0.176 0.000 2.495 35 V HA 0.624 4.744 4.120 -0.000 0.000 0.298 35 V C -2.399 173.456 176.094 -0.398 0.000 1.031 35 V CA -2.174 59.892 62.300 -0.390 0.000 0.871 35 V CB 2.481 34.078 31.823 -0.377 0.000 0.988 35 V HN 0.455 nan 8.190 nan 0.000 0.432 36 P HA 0.182 nan 4.420 nan 0.000 0.269 36 P C -0.897 176.268 177.300 -0.225 0.000 1.215 36 P CA 0.115 63.015 63.100 -0.334 0.000 0.780 36 P CB 0.336 31.869 31.700 -0.278 0.000 0.898 37 E N 1.190 121.311 120.200 -0.131 0.000 1.936 37 E HA 0.219 4.569 4.350 -0.000 0.000 0.267 37 E C -0.347 176.270 176.600 0.029 0.000 1.076 37 E CA -0.102 56.270 56.400 -0.047 0.000 0.870 37 E CB 0.180 29.811 29.700 -0.116 0.000 1.093 37 E HN 0.401 nan 8.360 nan 0.000 0.411 38 T N 0.873 115.498 114.554 0.118 0.000 2.910 38 T HA 0.131 4.481 4.350 -0.000 0.000 0.287 38 T C 0.573 175.330 174.700 0.096 0.000 1.050 38 T CA -0.830 61.343 62.100 0.123 0.000 1.011 38 T CB 1.429 70.420 68.868 0.204 0.000 1.195 38 T HN 0.197 nan 8.240 nan 0.000 0.540 39 D N 0.811 121.243 120.400 0.053 0.000 2.097 39 D HA -0.028 4.612 4.640 -0.000 0.000 0.197 39 D C 2.243 178.549 176.300 0.010 0.000 0.984 39 D CA 1.326 55.343 54.000 0.028 0.000 0.826 39 D CB -0.460 40.346 40.800 0.011 0.000 0.973 39 D HN 0.554 nan 8.370 nan 0.000 0.460 40 A N 0.223 123.030 122.820 -0.021 0.000 1.883 40 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 40 A C 2.144 179.657 177.584 -0.119 0.000 1.186 40 A CA 1.262 53.236 52.037 -0.104 0.000 0.624 40 A CB -1.225 17.662 19.000 -0.188 0.000 0.822 40 A HN 0.296 nan 8.150 nan 0.000 0.444 41 Y N -0.979 119.305 120.300 -0.026 0.000 2.352 41 Y HA -0.102 4.448 4.550 -0.000 0.000 0.292 41 Y C 2.694 178.564 175.900 -0.050 0.000 1.136 41 Y CA 1.416 59.495 58.100 -0.036 0.000 1.227 41 Y CB -0.072 38.371 38.460 -0.028 0.000 0.991 41 Y HN 0.250 nan 8.280 nan 0.000 0.545 42 R N -0.143 120.423 120.500 0.111 0.000 2.062 42 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 42 R C 2.587 178.882 176.300 -0.007 0.000 1.136 42 R CA 1.300 57.426 56.100 0.043 0.000 0.948 42 R CB -0.823 29.506 30.300 0.049 0.000 0.845 42 R HN 0.419 nan 8.270 nan 0.000 0.430 43 G N 0.792 109.587 108.800 -0.008 0.000 2.469 43 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 43 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 43 G C 1.426 176.304 174.900 -0.037 0.000 1.150 43 G CA 1.163 46.248 45.100 -0.025 0.000 0.763 43 G HN 0.240 nan 8.290 nan 0.000 0.561 44 M N 0.494 120.071 119.600 -0.038 0.000 2.086 44 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 44 M C 2.866 179.132 176.300 -0.056 0.000 1.067 44 M CA 1.729 57.005 55.300 -0.039 0.000 1.116 44 M CB -0.633 31.951 32.600 -0.026 0.000 1.348 44 M HN 0.239 nan 8.290 nan 0.000 0.407 45 V N -1.207 118.648 119.914 -0.099 0.000 2.626 45 V HA -0.084 4.036 4.120 -0.000 0.000 0.252 45 V C 2.319 178.276 176.094 -0.229 0.000 1.067 45 V CA 1.691 63.849 62.300 -0.237 0.000 1.081 45 V CB -1.431 30.100 31.823 -0.487 0.000 0.686 45 V HN 0.358 nan 8.190 nan 0.000 0.468 46 A N 0.511 123.247 122.820 -0.140 0.000 1.930 46 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 46 A C 2.402 179.984 177.584 -0.004 0.000 1.175 46 A CA 2.014 54.017 52.037 -0.057 0.000 0.627 46 A CB -0.618 18.367 19.000 -0.024 0.000 0.815 46 A HN 0.630 nan 8.150 nan 0.000 0.443 47 K N -0.454 119.941 120.400 -0.008 0.000 2.211 47 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 47 K C 1.280 177.926 176.600 0.076 0.000 1.050 47 K CA 1.328 57.628 56.287 0.023 0.000 0.945 47 K CB -0.062 32.436 32.500 -0.004 0.000 0.732 47 K HN 0.249 nan 8.250 nan 0.000 0.451 48 V N 1.790 121.739 119.914 0.057 0.000 3.506 48 V HA -0.120 4.000 4.120 -0.000 0.000 0.263 48 V C 1.884 178.094 176.094 0.194 0.000 1.203 48 V CA 0.584 62.961 62.300 0.128 0.000 1.133 48 V CB -0.312 31.536 31.823 0.041 0.000 0.802 48 V HN 0.476 nan 8.190 nan 0.000 0.459 49 N N 1.722 120.492 118.700 0.117 0.000 2.165 49 N HA -0.279 4.461 4.740 -0.000 0.000 0.198 49 N C 1.133 176.716 175.510 0.123 0.000 0.999 49 N CA 2.271 55.417 53.050 0.161 0.000 0.893 49 N CB -0.069 38.502 38.487 0.141 0.000 1.025 49 N HN 0.533 nan 8.380 nan 0.000 0.456 50 D N -1.409 119.013 120.400 0.036 0.000 2.340 50 D HA -0.018 4.622 4.640 -0.000 0.000 0.220 50 D C 0.144 176.110 176.300 -0.558 0.000 1.039 50 D CA 0.340 54.171 54.000 -0.281 0.000 0.866 50 D CB -0.064 40.451 40.800 -0.476 0.000 0.913 50 D HN 0.393 nan 8.370 nan 0.000 0.523 51 F N 0.016 119.986 119.950 0.033 0.000 2.817 51 F HA 0.232 4.759 4.527 -0.000 0.000 0.319 51 F C 0.262 176.078 175.800 0.026 0.000 1.136 51 F CA -0.411 57.600 58.000 0.018 0.000 1.177 51 F CB 0.835 39.841 39.000 0.010 0.000 1.088 51 F HN -0.293 nan 8.300 nan 0.000 0.520 52 V N -0.056 119.969 119.914 0.185 0.000 3.156 52 V HA 0.912 5.032 4.120 -0.000 0.000 0.310 52 V C -1.343 174.823 176.094 0.120 0.000 1.234 52 V CA -0.990 61.401 62.300 0.153 0.000 1.065 52 V CB 2.263 34.184 31.823 0.164 0.000 1.088 52 V HN -0.025 nan 8.190 nan 0.000 0.451 53 A N 2.126 124.988 122.820 0.070 0.000 2.381 53 A HA 0.913 5.233 4.320 -0.000 0.000 0.299 53 A C -1.211 176.311 177.584 -0.103 0.000 1.049 53 A CA -0.345 51.605 52.037 -0.145 0.000 0.715 53 A CB 1.100 19.953 19.000 -0.245 0.000 1.222 53 A HN 1.470 nan 8.150 nan 0.000 0.428 54 F N 0.548 120.293 119.950 -0.341 0.000 2.664 54 F HA 0.979 5.506 4.527 -0.000 0.000 0.317 54 F C 0.142 175.796 175.800 -0.244 0.000 1.108 54 F CA -0.369 57.483 58.000 -0.246 0.000 0.957 54 F CB 1.261 40.149 39.000 -0.186 0.000 1.365 54 F HN 1.414 nan 8.300 nan 0.000 0.475 55 G N 0.394 109.192 108.800 -0.003 0.000 2.320 55 G HA2 0.335 4.295 3.960 -0.000 0.000 0.297 55 G HA3 0.335 4.295 3.960 -0.000 0.000 0.297 55 G C -2.368 172.733 174.900 0.336 0.000 1.344 55 G CA -0.890 44.218 45.100 0.014 0.000 0.851 55 G HN 1.057 nan 8.290 nan 0.000 0.567 56 E N 1.237 121.653 120.200 0.360 0.000 2.115 56 E HA 0.546 4.896 4.350 -0.000 0.000 0.282 56 E C -2.136 174.520 176.600 0.093 0.000 0.987 56 E CA -1.967 54.557 56.400 0.207 0.000 0.797 56 E CB 1.743 31.515 29.700 0.119 0.000 1.086 56 E HN 0.284 nan 8.360 nan 0.000 0.397 57 P HA 0.043 nan 4.420 nan 0.000 0.279 57 P C -0.638 176.675 177.300 0.022 0.000 1.252 57 P CA -0.488 62.632 63.100 0.034 0.000 0.811 57 P CB 1.327 33.040 31.700 0.022 0.000 1.035 58 S N 0.569 116.283 115.700 0.023 0.000 2.601 58 S HA 0.061 4.531 4.470 -0.000 0.000 0.271 58 S C 1.459 176.073 174.600 0.023 0.000 1.305 58 S CA -0.198 58.016 58.200 0.024 0.000 1.022 58 S CB 0.938 64.154 63.200 0.026 0.000 0.940 58 S HN 0.470 nan 8.310 nan 0.000 0.525 59 Q N 1.505 121.324 119.800 0.033 0.000 2.047 59 Q HA -0.275 4.065 4.340 -0.000 0.000 0.211 59 Q C 1.801 177.823 176.000 0.037 0.000 1.005 59 Q CA 2.802 58.632 55.803 0.045 0.000 0.866 59 Q CB -0.639 28.146 28.738 0.079 0.000 0.938 59 Q HN 0.917 nan 8.270 nan 0.000 0.414 60 E N -0.881 119.340 120.200 0.035 0.000 2.049 60 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 60 E C 2.107 178.719 176.600 0.020 0.000 1.007 60 E CA 1.746 58.163 56.400 0.027 0.000 0.809 60 E CB -0.473 29.241 29.700 0.024 0.000 0.749 60 E HN 0.439 nan 8.360 nan 0.000 0.450 61 T N 2.219 116.784 114.554 0.018 0.000 2.652 61 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 61 T C 1.909 176.615 174.700 0.009 0.000 1.039 61 T CA 1.281 63.389 62.100 0.014 0.000 1.153 61 T CB -0.402 68.477 68.868 0.017 0.000 0.863 61 T HN 0.039 nan 8.240 nan 0.000 0.428 62 L N 1.412 122.639 121.223 0.007 0.000 2.043 62 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 62 L C 2.289 179.157 176.870 -0.003 0.000 1.075 62 L CA 1.827 56.665 54.840 -0.003 0.000 0.752 62 L CB -0.815 41.238 42.059 -0.011 0.000 0.891 62 L HN 0.292 nan 8.230 nan 0.000 0.432 63 E N -1.162 119.043 120.200 0.007 0.000 2.038 63 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 63 E C 1.933 178.536 176.600 0.005 0.000 1.000 63 E CA 2.010 58.416 56.400 0.011 0.000 0.803 63 E CB -0.252 29.463 29.700 0.024 0.000 0.750 63 E HN 0.588 nan 8.360 nan 0.000 0.448 64 T N 0.845 115.403 114.554 0.005 0.000 2.635 64 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 64 T C 2.088 176.784 174.700 -0.008 0.000 1.040 64 T CA 1.404 63.504 62.100 0.000 0.000 1.156 64 T CB -0.432 68.437 68.868 0.002 0.000 0.863 64 T HN -0.028 nan 8.240 nan 0.000 0.430 65 V N 1.467 121.376 119.914 -0.008 0.000 2.255 65 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 65 V C 2.577 178.654 176.094 -0.028 0.000 1.051 65 V CA 1.567 63.858 62.300 -0.015 0.000 1.018 65 V CB -0.758 31.058 31.823 -0.011 0.000 0.641 65 V HN 0.424 nan 8.190 nan 0.000 0.445 66 L N -0.218 120.988 121.223 -0.028 0.000 2.021 66 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 66 L C 2.711 179.553 176.870 -0.045 0.000 1.074 66 L CA 1.947 56.763 54.840 -0.041 0.000 0.760 66 L CB -0.794 41.247 42.059 -0.030 0.000 0.889 66 L HN 0.420 nan 8.230 nan 0.000 0.433 67 A N -1.239 121.566 122.820 -0.025 0.000 1.877 67 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 67 A C 2.404 179.967 177.584 -0.036 0.000 1.186 67 A CA 2.504 54.529 52.037 -0.021 0.000 0.620 67 A CB -0.959 18.039 19.000 -0.002 0.000 0.822 67 A HN 0.403 nan 8.150 nan 0.000 0.443 68 T N -1.913 112.621 114.554 -0.033 0.000 2.904 68 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 68 T C 1.412 176.084 174.700 -0.048 0.000 1.059 68 T CA 1.173 63.251 62.100 -0.037 0.000 1.137 68 T CB -0.138 68.712 68.868 -0.029 0.000 0.879 68 T HN 0.348 nan 8.240 nan 0.000 0.467 69 R N 0.323 120.790 120.500 -0.057 0.000 2.572 69 R HA 0.493 4.833 4.340 -0.000 0.000 0.370 69 R C 0.085 176.322 176.300 -0.104 0.000 1.005 69 R CA -0.135 55.923 56.100 -0.070 0.000 1.146 69 R CB 0.211 30.481 30.300 -0.050 0.000 1.390 69 R HN 0.319 nan 8.270 nan 0.000 0.553 70 A N 1.264 124.009 122.820 -0.125 0.000 2.322 70 A HA 0.515 4.835 4.320 -0.000 0.000 0.269 70 A C -0.219 177.220 177.584 -0.242 0.000 1.094 70 A CA -0.049 51.886 52.037 -0.169 0.000 0.807 70 A CB 0.812 19.710 19.000 -0.170 0.000 1.047 70 A HN 0.160 nan 8.150 nan 0.000 0.487 71 E N 1.078 121.120 120.200 -0.264 0.000 2.383 71 E HA 0.407 4.757 4.350 -0.000 0.000 0.275 71 E C -2.813 173.575 176.600 -0.354 0.000 0.918 71 E CA -1.952 54.263 56.400 -0.307 0.000 0.764 71 E CB 2.059 31.643 29.700 -0.193 0.000 1.252 71 E HN 0.391 nan 8.360 nan 0.000 0.449 72 P HA -0.008 nan 4.420 nan 0.000 0.271 72 P C 0.537 177.772 177.300 -0.108 0.000 1.233 72 P CA -0.389 62.543 63.100 -0.281 0.000 0.789 72 P CB 0.562 32.162 31.700 -0.167 0.000 0.951 73 L N 0.036 121.248 121.223 -0.017 0.000 2.349 73 L HA -0.071 4.269 4.340 -0.000 0.000 0.220 73 L C 0.498 177.365 176.870 -0.006 0.000 1.130 73 L CA 1.915 56.755 54.840 0.000 0.000 0.791 73 L CB -0.896 41.184 42.059 0.035 0.000 0.918 73 L HN 0.434 nan 8.230 nan 0.000 0.444 74 E N -2.253 117.942 120.200 -0.008 0.000 2.354 74 E HA 0.518 4.868 4.350 -0.000 0.000 0.283 74 E C -0.294 176.299 176.600 -0.011 0.000 0.938 74 E CA -0.145 56.252 56.400 -0.005 0.000 0.777 74 E CB 1.626 31.335 29.700 0.015 0.000 1.222 74 E HN 0.023 nan 8.360 nan 0.000 0.423 75 G N 2.230 111.020 108.800 -0.017 0.000 2.661 75 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.685 75 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.685 75 G C -0.091 174.783 174.900 -0.044 0.000 1.298 75 G CA -0.326 44.765 45.100 -0.015 0.000 0.855 75 G HN 0.599 nan 8.290 nan 0.000 0.560 76 D N 0.464 120.847 120.400 -0.030 0.000 2.149 76 D HA 0.207 4.847 4.640 -0.000 0.000 0.201 76 D C 2.111 178.369 176.300 -0.071 0.000 0.972 76 D CA 1.535 55.509 54.000 -0.044 0.000 0.835 76 D CB -0.484 40.305 40.800 -0.019 0.000 0.966 76 D HN 1.424 nan 8.370 nan 0.000 0.476 77 A N 1.928 124.722 122.820 -0.044 0.000 2.475 77 A HA -0.179 4.141 4.320 -0.000 0.000 0.289 77 A C -0.304 177.164 177.584 -0.194 0.000 0.889 77 A CA 0.508 52.514 52.037 -0.051 0.000 1.134 77 A CB -0.156 18.859 19.000 0.024 0.000 0.732 77 A HN 0.008 nan 8.150 nan 0.000 0.377 78 D N 1.570 121.905 120.400 -0.107 0.000 2.351 78 D HA 0.358 4.998 4.640 -0.000 0.000 0.251 78 D C 0.072 176.242 176.300 -0.218 0.000 1.137 78 D CA -0.014 53.906 54.000 -0.134 0.000 0.879 78 D CB 1.103 41.883 40.800 -0.033 0.000 1.181 78 D HN 0.234 nan 8.370 nan 0.000 0.448 79 V N 3.753 123.484 119.914 -0.304 0.000 2.299 79 V HA 0.150 4.270 4.120 -0.000 0.000 0.255 79 V C 0.059 176.150 176.094 -0.005 0.000 1.100 79 V CA -0.469 61.652 62.300 -0.299 0.000 0.938 79 V CB -0.066 31.497 31.823 -0.434 0.000 1.139 79 V HN 0.498 nan 8.190 nan 0.000 0.490 80 D N 1.580 122.071 120.400 0.152 0.000 2.592 80 D HA 0.295 4.935 4.640 -0.000 0.000 0.259 80 D C 0.757 177.178 176.300 0.202 0.000 1.144 80 D CA -0.848 53.236 54.000 0.139 0.000 1.080 80 D CB 0.737 41.605 40.800 0.113 0.000 1.225 80 D HN 0.092 nan 8.370 nan 0.000 0.619 81 D N -0.294 120.191 120.400 0.142 0.000 2.126 81 D HA -0.241 4.399 4.640 -0.000 0.000 0.190 81 D C 1.511 177.900 176.300 0.149 0.000 1.001 81 D CA 1.613 55.694 54.000 0.135 0.000 0.841 81 D CB -0.032 40.822 40.800 0.090 0.000 0.949 81 D HN 0.739 nan 8.370 nan 0.000 0.446 82 E N -0.216 120.064 120.200 0.133 0.000 2.058 82 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 82 E C 2.145 178.822 176.600 0.130 0.000 0.997 82 E CA 1.186 57.647 56.400 0.102 0.000 0.801 82 E CB -0.282 29.470 29.700 0.087 0.000 0.746 82 E HN 0.352 nan 8.360 nan 0.000 0.450 83 W N 0.696 122.053 121.300 0.095 0.000 2.332 83 W HA -0.272 4.388 4.660 0.000 0.000 0.321 83 W C 2.181 178.816 176.519 0.194 0.000 1.219 83 W CA 2.149 59.604 57.345 0.184 0.000 1.277 83 W CB -0.586 28.956 29.460 0.137 0.000 1.161 83 W HN -0.048 nan 8.180 nan 0.000 0.476 84 V N 1.353 121.577 119.914 0.516 0.000 2.278 84 V HA -0.402 3.718 4.120 -0.000 0.000 0.251 84 V C 2.401 178.589 176.094 0.157 0.000 1.062 84 V CA 2.516 65.054 62.300 0.397 0.000 1.038 84 V CB -1.974 30.033 31.823 0.305 0.000 0.646 84 V HN 0.401 nan 8.190 nan 0.000 0.447 85 A N -0.318 122.555 122.820 0.088 0.000 1.855 85 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 85 A C 2.101 179.623 177.584 -0.103 0.000 1.191 85 A CA 1.696 53.739 52.037 0.010 0.000 0.613 85 A CB -0.493 18.514 19.000 0.011 0.000 0.829 85 A HN 0.648 nan 8.150 nan 0.000 0.442 86 E N -1.315 118.761 120.200 -0.208 0.000 2.478 86 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 86 E C 0.927 177.143 176.600 -0.640 0.000 1.046 86 E CA 0.644 56.810 56.400 -0.390 0.000 0.870 86 E CB -0.052 29.377 29.700 -0.453 0.000 0.818 86 E HN 0.716 nan 8.360 nan 0.000 0.527 87 H N -1.013 117.788 119.070 -0.447 0.000 3.400 87 H HA 0.188 4.744 4.556 -0.000 0.000 0.251 87 H C 0.556 175.731 175.328 -0.254 0.000 1.040 87 H CA 0.522 56.238 56.048 -0.555 0.000 1.175 87 H CB 1.113 30.015 29.762 -1.434 0.000 1.487 87 H HN -0.019 nan 8.280 nan 0.000 0.505 88 T N 0.284 114.844 114.554 0.010 0.000 2.919 88 T HA 0.140 4.490 4.350 -0.000 0.000 0.282 88 T C 0.702 175.462 174.700 0.100 0.000 1.020 88 T CA -0.672 61.520 62.100 0.153 0.000 0.994 88 T CB 1.666 70.731 68.868 0.328 0.000 1.180 88 T HN -0.024 nan 8.240 nan 0.000 0.566 89 D N -0.570 119.901 120.400 0.119 0.000 2.277 89 D HA 0.053 4.693 4.640 -0.000 0.000 0.208 89 D C 0.202 176.266 176.300 -0.394 0.000 0.962 89 D CA 1.032 54.926 54.000 -0.177 0.000 0.865 89 D CB -0.031 40.576 40.800 -0.322 0.000 0.939 89 D HN 0.420 nan 8.370 nan 0.000 0.510 90 Y N 1.096 121.425 120.300 0.048 0.000 2.340 90 Y HA 0.168 4.718 4.550 -0.000 0.000 0.327 90 Y C 1.583 177.505 175.900 0.037 0.000 1.321 90 Y CA -0.622 57.510 58.100 0.052 0.000 1.433 90 Y CB 0.601 39.109 38.460 0.080 0.000 1.373 90 Y HN -0.257 nan 8.280 nan 0.000 0.538 91 D N -0.661 119.827 120.400 0.147 0.000 2.392 91 D HA 0.047 4.687 4.640 -0.000 0.000 0.206 91 D C -0.369 175.994 176.300 0.106 0.000 1.046 91 D CA 0.738 54.788 54.000 0.084 0.000 0.865 91 D CB 0.346 41.171 40.800 0.041 0.000 0.969 91 D HN 0.660 nan 8.370 nan 0.000 0.509 92 D N -0.915 119.574 120.400 0.150 0.000 2.692 92 D HA 0.089 4.729 4.640 -0.000 0.000 0.290 92 D C 1.038 177.423 176.300 0.141 0.000 1.281 92 D CA -0.669 53.408 54.000 0.130 0.000 0.804 92 D CB 0.728 41.582 40.800 0.090 0.000 1.331 92 D HN -0.212 nan 8.370 nan 0.000 0.432 93 I N 0.323 120.960 120.570 0.112 0.000 2.151 93 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 93 I C 2.280 178.440 176.117 0.072 0.000 1.080 93 I CA 1.705 63.056 61.300 0.086 0.000 1.339 93 I CB -0.364 37.674 38.000 0.064 0.000 1.039 93 I HN 0.323 nan 8.210 nan 0.000 0.409 94 S N 0.624 116.371 115.700 0.079 0.000 2.383 94 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 94 S C 2.077 176.756 174.600 0.132 0.000 1.030 94 S CA 1.361 59.614 58.200 0.089 0.000 1.002 94 S CB -0.688 62.555 63.200 0.072 0.000 0.829 94 S HN 0.681 nan 8.310 nan 0.000 0.467 95 G N 1.488 110.382 108.800 0.156 0.000 2.418 95 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 95 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 95 G C 1.359 176.379 174.900 0.200 0.000 1.158 95 G CA 0.818 46.080 45.100 0.271 0.000 0.771 95 G HN 0.406 nan 8.290 nan 0.000 0.545 96 L N 1.465 122.673 121.223 -0.025 0.000 1.988 96 L HA 0.227 4.567 4.340 -0.000 0.000 0.207 96 L C 3.126 179.846 176.870 -0.250 0.000 1.071 96 L CA 2.121 56.712 54.840 -0.416 0.000 0.744 96 L CB -1.168 40.780 42.059 -0.184 0.000 0.893 96 L HN 0.251 nan 8.230 nan 0.000 0.433 97 A N -0.556 122.221 122.820 -0.071 0.000 1.869 97 A HA -0.359 3.961 4.320 -0.000 0.000 0.218 97 A C 2.348 179.916 177.584 -0.025 0.000 1.203 97 A CA 2.386 54.400 52.037 -0.037 0.000 0.638 97 A CB -1.541 17.470 19.000 0.019 0.000 0.831 97 A HN 0.564 nan 8.150 nan 0.000 0.450 98 F N 0.929 120.847 119.950 -0.052 0.000 2.115 98 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 98 F C 2.535 178.315 175.800 -0.032 0.000 1.092 98 F CA 1.588 59.577 58.000 -0.018 0.000 1.245 98 F CB -0.518 38.499 39.000 0.029 0.000 0.995 98 F HN 0.268 nan 8.300 nan 0.000 0.481 99 A N 0.481 123.278 122.820 -0.039 0.000 1.902 99 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 99 A C 2.317 179.778 177.584 -0.204 0.000 1.181 99 A CA 1.776 53.749 52.037 -0.108 0.000 0.623 99 A CB -1.131 17.728 19.000 -0.235 0.000 0.818 99 A HN 0.501 nan 8.150 nan 0.000 0.443 100 L N -0.731 120.362 121.223 -0.217 0.000 1.955 100 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 100 L C 2.647 179.401 176.870 -0.193 0.000 1.072 100 L CA 1.526 56.260 54.840 -0.177 0.000 0.755 100 L CB -0.751 41.219 42.059 -0.147 0.000 0.888 100 L HN 0.372 nan 8.230 nan 0.000 0.432 101 L N -0.119 120.973 121.223 -0.218 0.000 2.043 101 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 101 L C 2.590 179.289 176.870 -0.285 0.000 1.075 101 L CA 1.738 56.439 54.840 -0.232 0.000 0.752 101 L CB -0.646 41.279 42.059 -0.223 0.000 0.891 101 L HN 0.423 nan 8.230 nan 0.000 0.432 102 S N -1.134 114.318 115.700 -0.413 0.000 2.660 102 S HA -0.044 4.426 4.470 -0.000 0.000 0.223 102 S C 0.529 175.010 174.600 -0.198 0.000 0.963 102 S CA -0.069 57.912 58.200 -0.364 0.000 0.932 102 S CB -0.467 62.398 63.200 -0.557 0.000 0.775 102 S HN 0.502 nan 8.310 nan 0.000 0.531 103 E N 0.085 120.180 120.200 -0.174 0.000 2.228 103 E HA -0.252 4.098 4.350 -0.000 0.000 0.213 103 E C 0.400 176.963 176.600 -0.063 0.000 1.282 103 E CA 0.712 57.043 56.400 -0.114 0.000 0.707 103 E CB -1.285 28.351 29.700 -0.107 0.000 1.150 103 E HN 0.645 nan 8.360 nan 0.000 0.362 104 E N -0.228 119.946 120.200 -0.044 0.000 2.389 104 E HA 0.104 4.454 4.350 -0.000 0.000 0.199 104 E C 0.468 177.100 176.600 0.053 0.000 0.978 104 E CA 1.120 57.534 56.400 0.024 0.000 0.912 104 E CB 0.856 30.603 29.700 0.077 0.000 0.907 104 E HN 0.225 nan 8.360 nan 0.000 0.494 105 T N -1.679 112.890 114.554 0.024 0.000 2.731 105 T HA 0.552 4.902 4.350 -0.000 0.000 0.300 105 T C -1.401 173.291 174.700 -0.014 0.000 1.283 105 T CA -0.151 61.972 62.100 0.040 0.000 1.005 105 T CB 1.148 70.081 68.868 0.108 0.000 1.420 105 T HN 0.106 nan 8.240 nan 0.000 0.503 106 T N -0.001 114.556 114.554 0.004 0.000 2.896 106 T HA 0.533 4.883 4.350 -0.000 0.000 0.297 106 T C 1.390 176.090 174.700 0.000 0.000 1.108 106 T CA -0.869 61.221 62.100 -0.015 0.000 1.004 106 T CB 0.983 69.850 68.868 -0.002 0.000 1.159 106 T HN 0.448 nan 8.240 nan 0.000 0.499 107 L N 0.236 121.450 121.223 -0.015 0.000 2.129 107 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 107 L C 3.101 179.988 176.870 0.029 0.000 1.087 107 L CA 1.379 56.218 54.840 -0.003 0.000 0.757 107 L CB -0.505 41.539 42.059 -0.025 0.000 0.896 107 L HN 0.677 nan 8.230 nan 0.000 0.434 108 R N -0.123 120.397 120.500 0.032 0.000 2.057 108 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 108 R C 2.094 178.435 176.300 0.067 0.000 1.136 108 R CA 1.107 57.235 56.100 0.048 0.000 0.952 108 R CB -0.297 30.029 30.300 0.044 0.000 0.848 108 R HN 0.400 nan 8.270 nan 0.000 0.430 109 E N 0.596 120.836 120.200 0.066 0.000 2.284 109 E HA -0.200 4.150 4.350 -0.000 0.000 0.200 109 E C 1.045 177.711 176.600 0.110 0.000 1.008 109 E CA 0.889 57.338 56.400 0.081 0.000 0.829 109 E CB 0.121 29.870 29.700 0.081 0.000 0.744 109 E HN 0.285 nan 8.360 nan 0.000 0.491 110 Q N -0.855 119.020 119.800 0.124 0.000 2.188 110 Q HA 0.156 4.496 4.340 -0.000 0.000 0.212 110 Q C 0.717 176.847 176.000 0.216 0.000 0.846 110 Q CA 0.378 56.288 55.803 0.178 0.000 0.989 110 Q CB 1.137 29.994 28.738 0.197 0.000 1.114 110 Q HN 0.326 nan 8.270 nan 0.000 0.488 111 G N 1.269 110.166 108.800 0.161 0.000 2.221 111 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.265 111 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.265 111 G C -0.214 174.789 174.900 0.172 0.000 1.041 111 G CA 0.172 45.376 45.100 0.172 0.000 0.807 111 G HN 0.297 nan 8.290 nan 0.000 0.502 112 L N 0.084 121.363 121.223 0.092 0.000 2.342 112 L HA 0.622 4.962 4.340 -0.000 0.000 0.271 112 L C 0.957 177.812 176.870 -0.024 0.000 1.008 112 L CA -0.894 53.939 54.840 -0.011 0.000 0.818 112 L CB 2.020 44.057 42.059 -0.037 0.000 1.296 112 L HN 0.219 nan 8.230 nan 0.000 0.427 113 S N 2.472 118.136 115.700 -0.062 0.000 2.525 113 S HA 0.135 4.605 4.470 -0.000 0.000 0.285 113 S C -1.655 172.924 174.600 -0.035 0.000 1.283 113 S CA -0.918 57.257 58.200 -0.040 0.000 1.072 113 S CB 0.696 63.860 63.200 -0.060 0.000 0.867 113 S HN 0.382 nan 8.310 nan 0.000 0.492 114 P HA 0.052 nan 4.420 nan 0.000 0.236 114 P C -0.317 176.974 177.300 -0.015 0.000 1.172 114 P CA 0.729 63.827 63.100 -0.003 0.000 0.759 114 P CB -0.055 31.660 31.700 0.025 0.000 0.843 115 T N 0.625 115.159 114.554 -0.034 0.000 2.812 115 T HA 0.419 4.769 4.350 -0.000 0.000 0.282 115 T C -0.200 174.419 174.700 -0.135 0.000 0.990 115 T CA -0.515 61.544 62.100 -0.067 0.000 0.960 115 T CB 0.993 69.830 68.868 -0.051 0.000 0.948 115 T HN -0.148 nan 8.240 nan 0.000 0.438 116 L N 4.103 125.253 121.223 -0.120 0.000 2.288 116 L HA 0.405 4.745 4.340 -0.000 0.000 0.283 116 L C 0.768 177.534 176.870 -0.173 0.000 1.072 116 L CA -0.588 54.179 54.840 -0.122 0.000 0.862 116 L CB 0.139 42.158 42.059 -0.067 0.000 1.245 116 L HN 0.415 nan 8.230 nan 0.000 0.432 117 R N 4.350 124.684 120.500 -0.276 0.000 2.605 117 R HA 0.268 4.608 4.340 -0.000 0.000 0.271 117 R C -0.145 176.120 176.300 -0.058 0.000 1.418 117 R CA -0.177 55.720 56.100 -0.338 0.000 1.102 117 R CB -0.117 29.964 30.300 -0.365 0.000 1.131 117 R HN 0.552 nan 8.270 nan 0.000 0.554 118 L N 0.954 122.192 121.223 0.025 0.000 2.470 118 L HA 0.196 4.536 4.340 -0.000 0.000 0.243 118 L C 0.800 177.740 176.870 0.118 0.000 1.227 118 L CA -0.412 54.471 54.840 0.071 0.000 0.824 118 L CB 0.029 42.134 42.059 0.076 0.000 1.175 118 L HN 0.507 nan 8.230 nan 0.000 0.503 119 H N -0.415 118.668 119.070 0.021 0.000 2.525 119 H HA 0.363 4.919 4.556 -0.000 0.000 0.340 119 H C -2.458 172.881 175.328 0.018 0.000 1.168 119 H CA -1.827 54.231 56.048 0.016 0.000 1.247 119 H CB 1.880 31.644 29.762 0.003 0.000 1.568 119 H HN 0.230 nan 8.280 nan 0.000 0.536 120 P HA 0.018 nan 4.420 nan 0.000 0.267 120 P C -2.599 174.771 177.300 0.116 0.000 1.200 120 P CA -0.856 62.190 63.100 -0.090 0.000 0.772 120 P CB 0.135 31.699 31.700 -0.226 0.000 0.855 121 P HA 0.003 nan 4.420 nan 0.000 0.265 121 P C -0.415 176.917 177.300 0.053 0.000 1.222 121 P CA 0.239 63.377 63.100 0.064 0.000 0.767 121 P CB 0.407 32.130 31.700 0.037 0.000 0.801 122 R N 2.935 123.481 120.500 0.077 0.000 2.458 122 R HA 0.272 4.612 4.340 -0.000 0.000 0.303 122 R C 1.386 177.701 176.300 0.026 0.000 1.013 122 R CA 0.449 56.579 56.100 0.050 0.000 1.026 122 R CB -0.808 29.506 30.300 0.024 0.000 0.948 122 R HN 0.822 nan 8.270 nan 0.000 0.417 123 G N 1.281 110.090 108.800 0.015 0.000 2.195 123 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.246 123 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.246 123 G C 0.543 175.442 174.900 -0.001 0.000 0.984 123 G CA 0.073 45.178 45.100 0.009 0.000 0.633 123 G HN 1.239 nan 8.290 nan 0.000 0.525 124 G N -0.382 108.403 108.800 -0.025 0.000 2.787 124 G HA2 0.245 4.205 3.960 -0.000 0.000 0.685 124 G HA3 0.245 4.205 3.960 -0.000 0.000 0.685 124 G C -0.065 174.829 174.900 -0.009 0.000 1.437 124 G CA 0.484 45.531 45.100 -0.089 0.000 0.872 124 G HN 2.090 nan 8.290 nan 0.000 0.566 125 H N -0.903 118.190 119.070 0.038 0.000 2.497 125 H HA 0.597 5.153 4.556 -0.000 0.000 0.331 125 H C 0.035 175.385 175.328 0.036 0.000 1.457 125 H CA -0.248 55.826 56.048 0.043 0.000 1.459 125 H CB 1.339 31.133 29.762 0.054 0.000 1.728 125 H HN 0.335 nan 8.280 nan 0.000 0.691 126 D N -0.157 120.377 120.400 0.223 0.000 2.324 126 D HA 0.176 4.816 4.640 -0.000 0.000 0.235 126 D C 0.749 177.093 176.300 0.073 0.000 1.095 126 D CA 1.121 55.186 54.000 0.108 0.000 0.871 126 D CB -0.094 40.726 40.800 0.033 0.000 0.906 126 D HN 0.816 nan 8.370 nan 0.000 0.522 127 G N 0.079 108.915 108.800 0.060 0.000 2.697 127 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 127 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 127 G C 0.040 174.804 174.900 -0.228 0.000 1.179 127 G CA -0.403 44.686 45.100 -0.018 0.000 0.765 127 G HN 0.272 nan 8.290 nan 0.000 0.649 128 V N -2.169 117.638 119.914 -0.178 0.000 2.933 128 V HA 0.592 4.712 4.120 -0.000 0.000 0.374 128 V C 0.965 176.954 176.094 -0.175 0.000 1.321 128 V CA 0.416 62.602 62.300 -0.190 0.000 1.290 128 V CB 0.074 31.816 31.823 -0.135 0.000 1.346 128 V HN 0.728 nan 8.190 nan 0.000 0.560 129 K N -0.597 119.666 120.400 -0.228 0.000 2.502 129 K HA 0.367 4.687 4.320 -0.000 0.000 0.211 129 K C -0.179 176.032 176.600 -0.649 0.000 1.259 129 K CA -0.149 55.887 56.287 -0.418 0.000 0.983 129 K CB 0.709 32.926 32.500 -0.471 0.000 1.054 129 K HN 0.570 nan 8.250 nan 0.000 0.572 130 H N 0.416 119.438 119.070 -0.080 0.000 2.821 130 H HA 0.290 4.846 4.556 -0.000 0.000 0.373 130 H C -2.583 172.694 175.328 -0.085 0.000 1.165 130 H CA -2.027 53.976 56.048 -0.075 0.000 1.154 130 H CB 2.008 31.733 29.762 -0.060 0.000 1.765 130 H HN -0.111 nan 8.280 nan 0.000 0.549 131 P HA 0.040 nan 4.420 nan 0.000 0.293 131 P C 0.874 178.140 177.300 -0.055 0.000 1.298 131 P CA -0.358 62.730 63.100 -0.019 0.000 0.757 131 P CB 1.415 33.103 31.700 -0.020 0.000 1.262 132 V N 0.214 120.053 119.914 -0.125 0.000 2.323 132 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 132 V C 2.443 178.454 176.094 -0.140 0.000 1.041 132 V CA 1.881 64.056 62.300 -0.209 0.000 1.025 132 V CB -1.270 30.327 31.823 -0.378 0.000 0.656 132 V HN 0.526 nan 8.190 nan 0.000 0.451 133 K N -0.040 120.296 120.400 -0.106 0.000 2.442 133 K HA -0.156 4.164 4.320 -0.000 0.000 0.199 133 K C 1.392 177.950 176.600 -0.070 0.000 1.044 133 K CA 1.075 57.315 56.287 -0.079 0.000 0.941 133 K CB -0.069 32.396 32.500 -0.058 0.000 0.759 133 K HN 0.545 nan 8.250 nan 0.000 0.472 134 E N -0.864 119.297 120.200 -0.066 0.000 2.548 134 E HA 0.074 4.424 4.350 -0.000 0.000 0.206 134 E C 0.448 176.989 176.600 -0.099 0.000 1.005 134 E CA 0.039 56.390 56.400 -0.081 0.000 0.951 134 E CB 1.018 30.684 29.700 -0.056 0.000 1.035 134 E HN 0.404 nan 8.360 nan 0.000 0.470 135 G N 0.879 109.630 108.800 -0.081 0.000 2.176 135 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 135 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 135 G C 0.598 175.476 174.900 -0.037 0.000 0.979 135 G CA -0.045 45.012 45.100 -0.070 0.000 0.641 135 G HN 0.475 nan 8.290 nan 0.000 0.530 136 G N -1.120 107.672 108.800 -0.013 0.000 2.531 136 G HA2 0.503 4.463 3.960 -0.000 0.000 0.253 136 G HA3 0.503 4.463 3.960 -0.000 0.000 0.253 136 G C 0.484 175.352 174.900 -0.054 0.000 1.439 136 G CA 0.810 45.918 45.100 0.014 0.000 1.056 136 G HN 0.644 nan 8.290 nan 0.000 0.555 137 Q N -1.623 118.137 119.800 -0.066 0.000 2.093 137 Q HA 0.343 4.683 4.340 -0.000 0.000 0.217 137 Q C -0.181 175.875 176.000 0.093 0.000 0.785 137 Q CA -0.084 55.708 55.803 -0.019 0.000 1.038 137 Q CB 0.118 28.804 28.738 -0.087 0.000 1.190 137 Q HN 0.392 nan 8.270 nan 0.000 0.468 138 L N -0.146 121.092 121.223 0.025 0.000 2.360 138 L HA 0.863 5.203 4.340 -0.000 0.000 0.271 138 L C 0.778 177.694 176.870 0.077 0.000 1.057 138 L CA -0.184 54.681 54.840 0.042 0.000 0.803 138 L CB 1.404 43.433 42.059 -0.050 0.000 1.207 138 L HN 0.270 nan 8.230 nan 0.000 0.445 139 G N 1.413 110.269 108.800 0.094 0.000 2.627 139 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 139 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 139 G C -0.756 173.940 174.900 -0.340 0.000 1.331 139 G CA -0.532 44.593 45.100 0.043 0.000 0.891 139 G HN 0.748 nan 8.290 nan 0.000 0.539 140 K N 0.279 120.243 120.400 -0.726 0.000 2.355 140 K HA 0.436 4.756 4.320 -0.000 0.000 0.270 140 K C 0.288 176.682 176.600 -0.345 0.000 1.003 140 K CA 0.045 55.573 56.287 -1.265 0.000 0.957 140 K CB 0.069 32.153 32.500 -0.693 0.000 0.939 140 K HN 0.638 nan 8.250 nan 0.000 0.482 141 H N 0.915 119.640 119.070 -0.575 0.000 2.855 141 H HA 0.160 4.716 4.556 -0.000 0.000 0.363 141 H C -0.851 174.375 175.328 -0.170 0.000 1.185 141 H CA -1.240 54.640 56.048 -0.280 0.000 1.174 141 H CB 1.657 31.295 29.762 -0.207 0.000 1.857 141 H HN 0.627 nan 8.280 nan 0.000 0.565 142 D N 0.128 120.539 120.400 0.018 0.000 2.339 142 D HA 0.025 4.665 4.640 -0.000 0.000 0.245 142 D C 0.798 177.123 176.300 0.042 0.000 1.115 142 D CA 0.140 54.145 54.000 0.009 0.000 0.917 142 D CB 1.583 42.376 40.800 -0.013 0.000 1.192 142 D HN 0.480 nan 8.370 nan 0.000 0.428 143 T N 0.986 115.564 114.554 0.040 0.000 2.881 143 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 143 T C 1.571 176.295 174.700 0.039 0.000 1.068 143 T CA 1.238 63.366 62.100 0.046 0.000 1.131 143 T CB 0.060 68.953 68.868 0.041 0.000 0.871 143 T HN 0.523 nan 8.240 nan 0.000 0.479 144 E N 0.469 120.686 120.200 0.029 0.000 2.158 144 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 144 E C 2.419 179.039 176.600 0.034 0.000 0.982 144 E CA 0.863 57.278 56.400 0.025 0.000 0.823 144 E CB -0.376 29.332 29.700 0.013 0.000 0.766 144 E HN 0.469 nan 8.360 nan 0.000 0.468 145 G N 1.646 110.469 108.800 0.038 0.000 2.404 145 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 145 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 145 G C 1.578 176.570 174.900 0.153 0.000 1.174 145 G CA 0.458 45.596 45.100 0.063 0.000 0.780 145 G HN 0.226 nan 8.290 nan 0.000 0.537 146 I N 1.629 122.278 120.570 0.133 0.000 2.179 146 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 146 I C 2.221 178.370 176.117 0.052 0.000 1.088 146 I CA 1.306 62.648 61.300 0.070 0.000 1.357 146 I CB -0.700 37.312 38.000 0.021 0.000 1.051 146 I HN 0.093 nan 8.210 nan 0.000 0.409 147 D N 0.933 121.362 120.400 0.048 0.000 2.133 147 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 147 D C 1.825 178.149 176.300 0.040 0.000 0.997 147 D CA 1.258 55.280 54.000 0.037 0.000 0.840 147 D CB -0.272 40.547 40.800 0.032 0.000 0.947 147 D HN 0.351 nan 8.370 nan 0.000 0.452 148 D N 0.016 120.445 120.400 0.049 0.000 2.092 148 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 148 D C 2.221 178.555 176.300 0.058 0.000 0.994 148 D CA 0.505 54.533 54.000 0.048 0.000 0.828 148 D CB -0.418 40.411 40.800 0.049 0.000 0.963 148 D HN 0.146 nan 8.370 nan 0.000 0.450 149 L N 1.014 122.283 121.223 0.078 0.000 1.976 149 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 149 L C 2.465 179.370 176.870 0.059 0.000 1.071 149 L CA 1.414 56.303 54.840 0.083 0.000 0.746 149 L CB -0.761 41.353 42.059 0.092 0.000 0.890 149 L HN 0.007 nan 8.230 nan 0.000 0.432 150 L N -0.619 120.629 121.223 0.042 0.000 2.021 150 L HA -0.313 4.027 4.340 -0.000 0.000 0.215 150 L C 2.574 179.463 176.870 0.032 0.000 1.074 150 L CA 1.963 56.822 54.840 0.033 0.000 0.760 150 L CB -0.677 41.395 42.059 0.022 0.000 0.889 150 L HN 0.400 nan 8.230 nan 0.000 0.433 151 E N -0.300 119.917 120.200 0.029 0.000 2.077 151 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 151 E C 2.215 178.828 176.600 0.021 0.000 0.989 151 E CA 1.178 57.590 56.400 0.020 0.000 0.800 151 E CB -0.174 29.537 29.700 0.018 0.000 0.746 151 E HN 0.505 nan 8.360 nan 0.000 0.452 152 A N 0.352 123.192 122.820 0.034 0.000 2.067 152 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 152 A C 1.746 179.362 177.584 0.054 0.000 1.158 152 A CA 1.011 53.070 52.037 0.037 0.000 0.661 152 A CB -0.172 18.858 19.000 0.049 0.000 0.801 152 A HN 0.171 nan 8.150 nan 0.000 0.452 153 M N 0.109 119.747 119.600 0.064 0.000 2.560 153 M HA 0.146 4.626 4.480 -0.000 0.000 0.297 153 M C 0.871 177.215 176.300 0.073 0.000 1.201 153 M CA -0.266 55.094 55.300 0.100 0.000 0.973 153 M CB 0.092 32.751 32.600 0.098 0.000 1.401 153 M HN 0.371 nan 8.290 nan 0.000 0.497 154 R N 0.000 120.513 120.500 0.022 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 154 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535