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 2iqi_1_C DATA FIRST_RESID 33 DATA SEQUENCE TIYAPTVRVT PNPAWPQVSW QLLVAKPSAA RIIDSPRINV RPTPGELQVY DATA SEQUENCE HGAGWAQPAT DMLEDSVVRA FEDSGKIAAV ARXXXXXXSD YKLAIDVRRF DATA SEQUENCE ESDYAGQSLP AATIELNAKL LHSSDQRVVA SRTFTVARPS SSTDTAAVAA DATA SEQUENCE AFEQALTQVT TELVGWTLIT GQQDSQT 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.499 174.700 -0.336 0.000 1.109 33 T CA 0.000 61.947 62.100 -0.255 0.000 1.349 33 T CB 0.000 68.675 68.868 -0.322 0.000 0.612 34 I N 3.560 123.916 120.570 -0.356 0.000 2.411 34 I HA 0.366 4.536 4.170 0.000 0.000 0.284 34 I C -0.760 175.186 176.117 -0.286 0.000 1.012 34 I CA -0.800 60.358 61.300 -0.237 0.000 1.119 34 I CB 0.879 38.823 38.000 -0.092 0.000 1.261 34 I HN 0.638 nan 8.210 nan 0.000 0.448 35 Y N 4.013 124.335 120.300 0.037 0.000 2.299 35 Y HA 0.524 5.074 4.550 0.000 0.000 0.326 35 Y C 0.781 176.835 175.900 0.256 0.000 1.164 35 Y CA -0.624 57.554 58.100 0.129 0.000 1.234 35 Y CB 1.414 39.935 38.460 0.102 0.000 1.219 35 Y HN 0.652 nan 8.280 nan 0.000 0.497 36 A N 4.580 127.611 122.820 0.353 0.000 3.127 36 A HA 0.515 4.835 4.320 0.000 0.000 0.319 36 A C -2.681 175.017 177.584 0.191 0.000 1.104 36 A CA -1.431 50.741 52.037 0.226 0.000 0.802 36 A CB -0.452 18.626 19.000 0.129 0.000 1.193 36 A HN 0.515 nan 8.150 nan 0.000 0.479 37 P HA 0.309 nan 4.420 nan 0.000 0.269 37 P C -0.101 177.246 177.300 0.078 0.000 1.217 37 P CA 0.425 63.610 63.100 0.141 0.000 0.783 37 P CB 0.614 32.380 31.700 0.109 0.000 0.898 38 T N 1.305 115.898 114.554 0.065 0.000 2.842 38 T HA 0.310 4.660 4.350 0.000 0.000 0.308 38 T C -0.415 174.302 174.700 0.029 0.000 1.041 38 T CA -0.401 61.723 62.100 0.041 0.000 0.964 38 T CB 0.319 69.211 68.868 0.040 0.000 0.972 38 T HN 0.012 nan 8.240 nan 0.000 0.460 39 V N 6.226 126.149 119.914 0.015 0.000 2.320 39 V HA 0.398 4.518 4.120 0.000 0.000 0.265 39 V C 0.238 176.334 176.094 0.003 0.000 1.048 39 V CA -0.778 61.526 62.300 0.006 0.000 0.865 39 V CB 0.124 31.943 31.823 -0.007 0.000 1.043 39 V HN 0.603 nan 8.190 nan 0.000 0.474 40 R N 3.972 124.476 120.500 0.007 0.000 2.246 40 R HA 0.504 4.844 4.340 0.000 0.000 0.332 40 R C -0.850 175.455 176.300 0.009 0.000 0.974 40 R CA -0.572 55.532 56.100 0.008 0.000 0.837 40 R CB 1.674 31.980 30.300 0.010 0.000 1.145 40 R HN 0.417 nan 8.270 nan 0.000 0.467 41 V N 3.446 123.367 119.914 0.012 0.000 2.383 41 V HA 0.164 4.284 4.120 0.000 0.000 0.275 41 V C 0.403 176.523 176.094 0.044 0.000 1.036 41 V CA -0.349 61.970 62.300 0.031 0.000 0.889 41 V CB 1.628 33.470 31.823 0.032 0.000 0.985 41 V HN 0.649 nan 8.190 nan 0.000 0.459 42 T N 8.211 122.780 114.554 0.025 0.000 2.752 42 T HA 0.249 4.599 4.350 0.000 0.000 0.295 42 T C -2.204 172.462 174.700 -0.056 0.000 0.923 42 T CA -0.736 61.356 62.100 -0.014 0.000 1.112 42 T CB 0.578 69.417 68.868 -0.048 0.000 0.884 42 T HN 0.483 nan 8.240 nan 0.000 0.525 43 P HA 0.054 nan 4.420 nan 0.000 0.262 43 P C -0.040 176.928 177.300 -0.553 0.000 1.182 43 P CA -0.261 62.737 63.100 -0.170 0.000 0.761 43 P CB 0.342 32.041 31.700 -0.002 0.000 0.795 44 N N 4.530 122.422 118.700 -1.348 0.000 2.430 44 N HA 0.117 4.857 4.740 0.000 0.000 0.265 44 N C -1.701 173.403 175.510 -0.676 0.000 1.100 44 N CA -2.239 50.163 53.050 -1.080 0.000 0.961 44 N CB 0.441 38.042 38.487 -1.477 0.000 1.075 44 N HN 0.126 nan 8.380 nan 0.000 0.478 45 P HA -0.097 nan 4.420 nan 0.000 0.218 45 P C 0.694 177.936 177.300 -0.096 0.000 1.148 45 P CA 1.256 64.266 63.100 -0.151 0.000 0.822 45 P CB 0.138 31.773 31.700 -0.108 0.000 0.784 46 A N -1.869 120.861 122.820 -0.148 0.000 2.076 46 A HA -0.147 4.173 4.320 0.000 0.000 0.220 46 A C 0.679 178.331 177.584 0.114 0.000 1.160 46 A CA 0.655 52.670 52.037 -0.037 0.000 0.653 46 A CB -1.197 17.773 19.000 -0.051 0.000 0.801 46 A HN 0.166 nan 8.150 nan 0.000 0.455 47 W N 0.626 121.943 121.300 0.028 0.000 2.181 47 W HA 0.320 4.980 4.660 0.000 0.000 0.335 47 W C -2.310 174.223 176.519 0.023 0.000 1.310 47 W CA -2.476 54.890 57.345 0.035 0.000 1.226 47 W CB -0.388 29.096 29.460 0.040 0.000 1.155 47 W HN 0.117 nan 8.180 nan 0.000 0.565 48 P HA 0.062 nan 4.420 nan 0.000 0.278 48 P C -0.826 176.522 177.300 0.081 0.000 1.238 48 P CA -0.362 62.817 63.100 0.132 0.000 0.794 48 P CB 0.969 32.735 31.700 0.111 0.000 0.955 49 Q N 1.241 121.063 119.800 0.036 0.000 2.267 49 Q HA 0.411 4.751 4.340 0.000 0.000 0.255 49 Q C -0.391 175.553 176.000 -0.092 0.000 0.923 49 Q CA -0.571 55.217 55.803 -0.026 0.000 0.925 49 Q CB 0.683 29.416 28.738 -0.009 0.000 1.195 49 Q HN 0.381 nan 8.270 nan 0.000 0.417 50 V N 0.153 119.924 119.914 -0.237 0.000 2.960 50 V HA 0.539 4.659 4.120 0.000 0.000 0.315 50 V C 0.093 175.960 176.094 -0.379 0.000 1.087 50 V CA -0.487 61.569 62.300 -0.408 0.000 0.982 50 V CB 1.693 32.885 31.823 -1.051 0.000 1.039 50 V HN 0.801 nan 8.190 nan 0.000 0.437 51 S N 2.041 117.588 115.700 -0.256 0.000 2.497 51 S HA 0.185 4.655 4.470 0.000 0.000 0.218 51 S C 0.627 175.214 174.600 -0.022 0.000 1.023 51 S CA -0.287 57.867 58.200 -0.077 0.000 0.913 51 S CB -0.067 63.164 63.200 0.052 0.000 0.800 51 S HN 0.850 nan 8.310 nan 0.000 0.505 52 W N 1.499 122.817 121.300 0.031 0.000 2.030 52 W HA 0.541 5.201 4.660 0.000 0.000 0.360 52 W C -0.423 176.097 176.519 0.001 0.000 1.370 52 W CA -0.618 56.747 57.345 0.034 0.000 1.433 52 W CB -0.261 29.274 29.460 0.124 0.000 1.204 52 W HN 0.046 nan 8.180 nan 0.000 0.649 53 Q N 1.261 121.266 119.800 0.342 0.000 2.333 53 Q HA 0.401 4.741 4.340 0.000 0.000 0.268 53 Q C -1.373 174.769 176.000 0.237 0.000 1.007 53 Q CA -1.117 54.782 55.803 0.160 0.000 0.810 53 Q CB 2.562 31.338 28.738 0.064 0.000 1.264 53 Q HN 0.293 nan 8.270 nan 0.000 0.452 54 L N 4.021 125.327 121.223 0.139 0.000 2.296 54 L HA 0.416 4.756 4.340 0.000 0.000 0.286 54 L C -1.400 175.474 176.870 0.007 0.000 1.023 54 L CA -0.707 54.202 54.840 0.113 0.000 0.812 54 L CB 1.258 43.294 42.059 -0.038 0.000 1.223 54 L HN 0.520 nan 8.230 nan 0.000 0.421 55 L N 6.364 127.603 121.223 0.027 0.000 2.275 55 L HA 0.512 4.853 4.340 0.000 0.000 0.288 55 L C -0.879 176.005 176.870 0.024 0.000 1.046 55 L CA -0.019 54.828 54.840 0.012 0.000 0.805 55 L CB 1.445 43.509 42.059 0.008 0.000 1.193 55 L HN 0.395 nan 8.230 nan 0.000 0.426 56 V N 6.624 126.557 119.914 0.030 0.000 2.334 56 V HA 0.577 4.697 4.120 0.000 0.000 0.267 56 V C 0.813 176.940 176.094 0.055 0.000 1.040 56 V CA -0.312 62.029 62.300 0.068 0.000 0.866 56 V CB 0.543 32.436 31.823 0.116 0.000 1.019 56 V HN 1.028 nan 8.190 nan 0.000 0.468 57 A N 5.185 128.038 122.820 0.055 0.000 2.425 57 A HA 0.358 4.679 4.320 0.000 0.000 0.242 57 A C 0.467 178.072 177.584 0.035 0.000 1.077 57 A CA -0.302 51.759 52.037 0.040 0.000 0.781 57 A CB 0.050 19.075 19.000 0.042 0.000 1.020 57 A HN 0.810 nan 8.150 nan 0.000 0.494 58 K N 1.792 122.205 120.400 0.021 0.000 2.466 58 K HA 0.138 4.458 4.320 0.000 0.000 0.278 58 K C -2.310 174.298 176.600 0.013 0.000 1.048 58 K CA -0.225 56.069 56.287 0.011 0.000 1.088 58 K CB -0.139 32.363 32.500 0.004 0.000 0.884 58 K HN 0.448 nan 8.250 nan 0.000 0.478 59 P HA -0.011 nan 4.420 nan 0.000 0.271 59 P C -0.999 176.302 177.300 0.001 0.000 1.233 59 P CA -0.353 62.751 63.100 0.007 0.000 0.789 59 P CB 0.872 32.566 31.700 -0.009 0.000 0.951 60 S N -0.235 115.471 115.700 0.010 0.000 2.536 60 S HA 0.918 5.388 4.470 0.000 0.000 0.298 60 S C -0.914 173.693 174.600 0.011 0.000 1.083 60 S CA -0.671 57.534 58.200 0.009 0.000 0.995 60 S CB 1.912 65.123 63.200 0.017 0.000 1.058 60 S HN 0.679 nan 8.310 nan 0.000 0.488 61 A N 1.066 123.891 122.820 0.007 0.000 2.586 61 A HA 0.871 5.191 4.320 0.000 0.000 0.291 61 A C -0.167 177.426 177.584 0.015 0.000 1.062 61 A CA -0.573 51.473 52.037 0.016 0.000 0.666 61 A CB 0.293 19.299 19.000 0.011 0.000 1.281 61 A HN 2.007 nan 8.150 nan 0.000 0.421 62 A N 0.197 123.032 122.820 0.025 0.000 2.547 62 A HA 0.365 4.685 4.320 0.000 0.000 0.233 62 A C 1.146 178.741 177.584 0.018 0.000 1.067 62 A CA 0.606 52.657 52.037 0.024 0.000 0.763 62 A CB -0.132 18.887 19.000 0.032 0.000 1.007 62 A HN 0.863 nan 8.150 nan 0.000 0.506 63 R N 0.863 121.373 120.500 0.016 0.000 2.159 63 R HA -0.132 4.208 4.340 0.000 0.000 0.237 63 R C 1.588 177.899 176.300 0.018 0.000 1.131 63 R CA 1.590 57.697 56.100 0.013 0.000 0.982 63 R CB -0.345 29.963 30.300 0.012 0.000 0.868 63 R HN 0.811 nan 8.270 nan 0.000 0.453 64 I N 0.340 120.926 120.570 0.027 0.000 2.928 64 I HA -0.144 4.026 4.170 0.000 0.000 0.266 64 I C 1.611 177.759 176.117 0.053 0.000 1.234 64 I CA 0.939 62.261 61.300 0.037 0.000 1.483 64 I CB 0.259 38.282 38.000 0.040 0.000 1.097 64 I HN 0.165 nan 8.210 nan 0.000 0.455 65 I N -0.338 120.258 120.570 0.043 0.000 2.810 65 I HA -0.076 4.094 4.170 0.000 0.000 0.262 65 I C 0.819 176.912 176.117 -0.040 0.000 1.131 65 I CA 0.396 61.716 61.300 0.035 0.000 1.453 65 I CB 0.050 38.080 38.000 0.050 0.000 1.161 65 I HN 0.009 nan 8.210 nan 0.000 0.444 66 D N 1.907 122.288 120.400 -0.032 0.000 3.032 66 D HA 0.043 4.683 4.640 0.000 0.000 0.241 66 D C 0.024 176.309 176.300 -0.025 0.000 1.196 66 D CA 0.058 54.026 54.000 -0.052 0.000 0.927 66 D CB -0.002 40.778 40.800 -0.032 0.000 1.129 66 D HN 0.239 nan 8.370 nan 0.000 0.458 67 S N -1.252 114.444 115.700 -0.006 0.000 2.638 67 S HA 0.563 5.033 4.470 0.000 0.000 0.274 67 S C -2.538 172.109 174.600 0.078 0.000 1.157 67 S CA -1.185 57.030 58.200 0.026 0.000 0.826 67 S CB 1.923 65.142 63.200 0.032 0.000 1.139 67 S HN -0.162 nan 8.310 nan 0.000 0.474 68 P HA 0.224 nan 4.420 nan 0.000 0.245 68 P C -0.223 177.141 177.300 0.107 0.000 1.212 68 P CA 0.002 63.202 63.100 0.166 0.000 0.774 68 P CB 0.022 31.781 31.700 0.098 0.000 0.999 69 R N 0.665 121.208 120.500 0.070 0.000 2.543 69 R HA 0.238 4.578 4.340 0.000 0.000 0.277 69 R C 0.373 176.671 176.300 -0.003 0.000 1.074 69 R CA -0.562 55.538 56.100 -0.000 0.000 1.076 69 R CB -0.486 29.817 30.300 0.005 0.000 0.993 69 R HN 0.171 nan 8.270 nan 0.000 0.459 70 I N 3.553 124.050 120.570 -0.123 0.000 2.297 70 I HA 0.115 4.285 4.170 0.000 0.000 0.291 70 I C 0.200 176.400 176.117 0.139 0.000 1.033 70 I CA -0.453 60.816 61.300 -0.051 0.000 1.253 70 I CB 0.583 38.398 38.000 -0.310 0.000 1.396 70 I HN 0.186 nan 8.210 nan 0.000 0.476 71 N N 5.579 124.413 118.700 0.224 0.000 2.520 71 N HA 0.287 5.027 4.740 0.000 0.000 0.273 71 N C -0.695 174.902 175.510 0.145 0.000 1.155 71 N CA -0.082 53.060 53.050 0.152 0.000 0.967 71 N CB 2.127 40.741 38.487 0.211 0.000 1.092 71 N HN 0.333 nan 8.380 nan 0.000 0.457 72 V N 2.495 122.381 119.914 -0.047 0.000 2.789 72 V HA 0.452 4.572 4.120 0.000 0.000 0.311 72 V C -0.526 175.563 176.094 -0.008 0.000 1.073 72 V CA -1.013 61.242 62.300 -0.077 0.000 0.921 72 V CB 1.888 33.405 31.823 -0.508 0.000 1.009 72 V HN 0.664 nan 8.190 nan 0.000 0.426 73 R N 7.308 127.858 120.500 0.084 0.000 2.471 73 R HA 0.466 4.806 4.340 0.000 0.000 0.292 73 R C -1.975 174.402 176.300 0.127 0.000 1.192 73 R CA -1.586 54.564 56.100 0.083 0.000 1.257 73 R CB 1.384 31.736 30.300 0.087 0.000 1.130 73 R HN 0.659 nan 8.270 nan 0.000 0.558 74 P HA -0.001 nan 4.420 nan 0.000 0.231 74 P C -0.415 176.816 177.300 -0.115 0.000 1.168 74 P CA 0.757 63.766 63.100 -0.151 0.000 0.779 74 P CB 0.467 32.013 31.700 -0.256 0.000 0.844 75 T N -5.098 109.432 114.554 -0.041 0.000 2.903 75 T HA 0.416 4.766 4.350 0.000 0.000 0.299 75 T C -2.488 172.217 174.700 0.008 0.000 1.093 75 T CA -2.100 59.989 62.100 -0.018 0.000 1.002 75 T CB 1.582 70.431 68.868 -0.031 0.000 1.127 75 T HN -0.362 nan 8.240 nan 0.000 0.488 76 P HA -0.052 nan 4.420 nan 0.000 0.217 76 P C 1.504 178.814 177.300 0.017 0.000 1.148 76 P CA 1.357 64.470 63.100 0.021 0.000 0.834 76 P CB -0.181 31.529 31.700 0.016 0.000 0.783 77 G N -1.878 106.927 108.800 0.009 0.000 2.986 77 G HA2 0.031 3.991 3.960 0.000 0.000 0.213 77 G HA3 0.031 3.991 3.960 0.000 0.000 0.213 77 G C 0.245 175.149 174.900 0.007 0.000 1.156 77 G CA 0.006 45.111 45.100 0.008 0.000 0.763 77 G HN 0.276 nan 8.290 nan 0.000 0.547 78 E N -0.588 119.615 120.200 0.005 0.000 2.299 78 E HA 0.663 5.013 4.350 0.000 0.000 0.265 78 E C -1.224 175.378 176.600 0.004 0.000 0.911 78 E CA -0.666 55.734 56.400 0.001 0.000 0.789 78 E CB 2.594 32.288 29.700 -0.011 0.000 1.246 78 E HN -0.063 nan 8.360 nan 0.000 0.427 79 L N 1.931 123.156 121.223 0.002 0.000 2.386 79 L HA 0.433 4.773 4.340 0.000 0.000 0.271 79 L C -0.385 176.471 176.870 -0.023 0.000 0.993 79 L CA -0.509 54.330 54.840 -0.001 0.000 0.819 79 L CB 1.712 43.782 42.059 0.018 0.000 1.294 79 L HN 0.511 nan 8.230 nan 0.000 0.414 80 Q N 1.605 121.371 119.800 -0.056 0.000 2.873 80 Q HA 0.734 5.074 4.340 0.000 0.000 0.297 80 Q C -1.117 174.797 176.000 -0.144 0.000 1.064 80 Q CA -0.901 54.849 55.803 -0.088 0.000 0.816 80 Q CB 2.968 31.647 28.738 -0.099 0.000 1.481 80 Q HN 0.462 nan 8.270 nan 0.000 0.488 81 V N -2.419 117.368 119.914 -0.211 0.000 2.864 81 V HA 0.536 4.656 4.120 0.000 0.000 0.314 81 V C -1.263 174.608 176.094 -0.371 0.000 1.073 81 V CA -0.924 61.227 62.300 -0.249 0.000 0.956 81 V CB 0.971 32.683 31.823 -0.185 0.000 1.023 81 V HN 0.624 nan 8.190 nan 0.000 0.435 82 Y N 1.351 121.551 120.300 -0.166 0.000 2.411 82 Y HA 0.423 4.973 4.550 0.000 0.000 0.333 82 Y C 0.783 176.539 175.900 -0.239 0.000 1.186 82 Y CA 0.524 58.542 58.100 -0.136 0.000 1.381 82 Y CB 0.180 38.605 38.460 -0.059 0.000 1.273 82 Y HN 0.754 nan 8.280 nan 0.000 0.546 83 H N 0.011 119.186 119.070 0.175 0.000 2.511 83 H HA 0.386 4.942 4.556 0.000 0.000 0.346 83 H C 0.784 176.158 175.328 0.077 0.000 1.128 83 H CA 0.281 56.384 56.048 0.092 0.000 1.342 83 H CB 1.022 30.820 29.762 0.061 0.000 1.470 83 H HN 0.882 nan 8.280 nan 0.000 0.546 84 G N 1.188 110.088 108.800 0.167 0.000 2.366 84 G HA2 -0.016 3.944 3.960 0.000 0.000 0.299 84 G HA3 -0.016 3.944 3.960 0.000 0.000 0.299 84 G C -0.296 174.624 174.900 0.034 0.000 1.020 84 G CA 0.514 45.662 45.100 0.080 0.000 1.026 84 G HN 0.856 nan 8.290 nan 0.000 0.512 85 A N -1.217 121.612 122.820 0.015 0.000 2.532 85 A HA 0.972 5.292 4.320 0.000 0.000 0.296 85 A C 0.118 177.652 177.584 -0.084 0.000 1.058 85 A CA 0.422 52.451 52.037 -0.012 0.000 0.729 85 A CB 1.267 20.309 19.000 0.070 0.000 1.285 85 A HN 2.051 nan 8.150 nan 0.000 0.396 86 G N 0.089 108.809 108.800 -0.134 0.000 2.690 86 G HA2 0.596 4.556 3.960 0.000 0.000 0.291 86 G HA3 0.596 4.556 3.960 0.000 0.000 0.291 86 G C -1.094 173.709 174.900 -0.162 0.000 1.403 86 G CA -0.692 44.300 45.100 -0.179 0.000 0.864 86 G HN 0.711 nan 8.290 nan 0.000 0.480 87 W N -0.214 121.111 121.300 0.042 0.000 2.183 87 W HA 0.457 5.117 4.660 0.000 0.000 0.348 87 W C 1.348 177.865 176.519 -0.003 0.000 1.257 87 W CA -0.210 57.147 57.345 0.020 0.000 1.324 87 W CB 1.571 31.000 29.460 -0.053 0.000 1.144 87 W HN 0.649 nan 8.180 nan 0.000 0.622 88 A N 0.885 123.888 122.820 0.305 0.000 2.066 88 A HA -0.053 4.267 4.320 0.000 0.000 0.218 88 A C 0.385 178.026 177.584 0.095 0.000 1.157 88 A CA 1.080 53.203 52.037 0.142 0.000 0.670 88 A CB -0.401 18.666 19.000 0.111 0.000 0.804 88 A HN 0.638 nan 8.150 nan 0.000 0.453 89 Q N -1.935 117.924 119.800 0.099 0.000 2.482 89 Q HA 0.538 4.878 4.340 0.000 0.000 0.286 89 Q C -3.247 172.755 176.000 0.003 0.000 1.007 89 Q CA -2.511 53.309 55.803 0.029 0.000 0.801 89 Q CB 1.067 29.795 28.738 -0.017 0.000 1.455 89 Q HN -0.075 nan 8.270 nan 0.000 0.398 90 P HA -0.063 nan 4.420 nan 0.000 0.267 90 P C 0.009 177.152 177.300 -0.263 0.000 1.201 90 P CA 0.611 63.665 63.100 -0.076 0.000 0.775 90 P CB 0.486 32.146 31.700 -0.068 0.000 0.854 91 A N 2.293 124.862 122.820 -0.418 0.000 1.902 91 A HA -0.174 4.146 4.320 0.000 0.000 0.217 91 A C 2.041 179.204 177.584 -0.702 0.000 1.181 91 A CA 2.436 53.922 52.037 -0.918 0.000 0.623 91 A CB -2.064 16.078 19.000 -1.429 0.000 0.818 91 A HN 0.649 nan 8.150 nan 0.000 0.443 92 T N -1.325 112.983 114.554 -0.409 0.000 2.635 92 T HA -0.239 4.111 4.350 0.000 0.000 0.267 92 T C 1.397 175.982 174.700 -0.191 0.000 1.040 92 T CA 1.818 63.776 62.100 -0.238 0.000 1.156 92 T CB -0.751 68.035 68.868 -0.136 0.000 0.863 92 T HN 0.369 nan 8.240 nan 0.000 0.430 93 D N 1.023 121.319 120.400 -0.174 0.000 2.149 93 D HA -0.007 4.633 4.640 0.000 0.000 0.198 93 D C 2.141 178.354 176.300 -0.146 0.000 0.990 93 D CA 1.042 54.966 54.000 -0.127 0.000 0.839 93 D CB -0.422 40.320 40.800 -0.097 0.000 0.948 93 D HN 0.443 nan 8.370 nan 0.000 0.460 94 M N -0.428 119.029 119.600 -0.238 0.000 2.117 94 M HA -0.140 4.340 4.480 0.000 0.000 0.262 94 M C 2.155 178.356 176.300 -0.165 0.000 1.065 94 M CA 0.916 56.073 55.300 -0.238 0.000 1.114 94 M CB -0.172 32.179 32.600 -0.415 0.000 1.361 94 M HN 0.044 nan 8.290 nan 0.000 0.408 95 L N 0.310 121.426 121.223 -0.178 0.000 2.056 95 L HA -0.183 4.157 4.340 0.000 0.000 0.207 95 L C 2.412 179.250 176.870 -0.052 0.000 1.078 95 L CA 1.735 56.527 54.840 -0.080 0.000 0.749 95 L CB -0.427 41.599 42.059 -0.055 0.000 0.901 95 L HN 0.296 nan 8.230 nan 0.000 0.433 96 E N -0.507 119.661 120.200 -0.054 0.000 2.038 96 E HA -0.277 4.074 4.350 0.000 0.000 0.195 96 E C 1.700 178.296 176.600 -0.007 0.000 1.000 96 E CA 1.792 58.182 56.400 -0.017 0.000 0.803 96 E CB -0.041 29.648 29.700 -0.018 0.000 0.750 96 E HN 0.515 nan 8.360 nan 0.000 0.448 97 D N -0.074 120.310 120.400 -0.027 0.000 2.104 97 D HA -0.133 4.507 4.640 0.000 0.000 0.194 97 D C 2.143 178.434 176.300 -0.016 0.000 0.994 97 D CA 1.372 55.362 54.000 -0.017 0.000 0.830 97 D CB -0.396 40.387 40.800 -0.029 0.000 0.959 97 D HN 0.048 nan 8.370 nan 0.000 0.452 98 S N -0.429 115.250 115.700 -0.035 0.000 2.370 98 S HA -0.114 4.356 4.470 0.000 0.000 0.226 98 S C 2.242 176.803 174.600 -0.064 0.000 1.033 98 S CA 0.637 58.811 58.200 -0.043 0.000 1.011 98 S CB -0.229 62.943 63.200 -0.047 0.000 0.852 98 S HN 0.087 nan 8.310 nan 0.000 0.457 99 V N 1.037 120.918 119.914 -0.056 0.000 2.379 99 V HA -0.079 4.041 4.120 0.000 0.000 0.245 99 V C 2.278 178.376 176.094 0.007 0.000 1.044 99 V CA 1.198 63.445 62.300 -0.089 0.000 1.036 99 V CB -0.526 31.292 31.823 -0.008 0.000 0.664 99 V HN 0.320 nan 8.190 nan 0.000 0.453 100 V N -0.036 119.937 119.914 0.098 0.000 2.358 100 V HA -0.219 3.901 4.120 0.000 0.000 0.246 100 V C 2.553 178.723 176.094 0.127 0.000 1.047 100 V CA 1.997 64.405 62.300 0.180 0.000 1.035 100 V CB -0.692 31.198 31.823 0.111 0.000 0.658 100 V HN 0.475 nan 8.190 nan 0.000 0.452 101 R N 0.042 120.571 120.500 0.047 0.000 2.115 101 R HA -0.020 4.320 4.340 0.000 0.000 0.226 101 R C 2.361 178.666 176.300 0.007 0.000 1.100 101 R CA 1.232 57.349 56.100 0.030 0.000 0.980 101 R CB -0.486 29.822 30.300 0.012 0.000 0.875 101 R HN 0.524 nan 8.270 nan 0.000 0.445 102 A N 0.678 123.460 122.820 -0.063 0.000 1.930 102 A HA -0.123 4.197 4.320 0.000 0.000 0.217 102 A C 1.706 179.214 177.584 -0.126 0.000 1.175 102 A CA 1.040 53.003 52.037 -0.124 0.000 0.627 102 A CB -0.438 18.419 19.000 -0.238 0.000 0.815 102 A HN 0.138 nan 8.150 nan 0.000 0.443 103 F N 0.325 120.267 119.950 -0.013 0.000 2.051 103 F HA -0.125 4.402 4.527 0.000 0.000 0.296 103 F C 2.405 178.195 175.800 -0.016 0.000 1.122 103 F CA 1.758 59.738 58.000 -0.033 0.000 1.201 103 F CB -0.924 38.050 39.000 -0.043 0.000 0.978 103 F HN 0.295 nan 8.300 nan 0.000 0.472 104 E N -0.169 120.147 120.200 0.194 0.000 2.114 104 E HA -0.254 4.096 4.350 0.000 0.000 0.199 104 E C 1.566 178.211 176.600 0.075 0.000 1.008 104 E CA 1.713 58.174 56.400 0.102 0.000 0.810 104 E CB -0.261 29.483 29.700 0.075 0.000 0.739 104 E HN 0.362 nan 8.360 nan 0.000 0.456 105 D N -0.691 119.749 120.400 0.067 0.000 2.323 105 D HA -0.064 4.576 4.640 0.000 0.000 0.209 105 D C 2.014 178.360 176.300 0.076 0.000 0.973 105 D CA 0.876 54.909 54.000 0.055 0.000 0.874 105 D CB -0.080 40.745 40.800 0.040 0.000 0.930 105 D HN 0.119 nan 8.370 nan 0.000 0.521 106 S N -0.484 115.282 115.700 0.110 0.000 2.383 106 S HA 0.019 4.489 4.470 0.000 0.000 0.227 106 S C 1.993 176.674 174.600 0.135 0.000 1.026 106 S CA 1.270 59.573 58.200 0.171 0.000 0.981 106 S CB -0.288 63.060 63.200 0.248 0.000 0.818 106 S HN 0.290 nan 8.310 nan 0.000 0.472 107 G N 1.170 110.025 108.800 0.093 0.000 2.179 107 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 107 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 107 G C 0.840 175.771 174.900 0.052 0.000 0.977 107 G CA 0.521 45.656 45.100 0.058 0.000 0.641 107 G HN 0.511 nan 8.290 nan 0.000 0.533 108 K N -0.622 119.824 120.400 0.077 0.000 2.352 108 K HA 0.392 4.712 4.320 0.000 0.000 0.194 108 K C 0.830 177.380 176.600 -0.083 0.000 1.038 108 K CA 0.375 56.686 56.287 0.040 0.000 1.023 108 K CB 1.083 33.665 32.500 0.137 0.000 0.840 108 K HN 0.628 nan 8.250 nan 0.000 0.519 109 I N -0.386 120.131 120.570 -0.088 0.000 2.529 109 I HA 0.220 4.390 4.170 0.000 0.000 0.284 109 I C -0.198 175.848 176.117 -0.118 0.000 1.088 109 I CA -0.280 60.893 61.300 -0.211 0.000 1.062 109 I CB 1.779 39.572 38.000 -0.345 0.000 1.218 109 I HN -0.080 nan 8.210 nan 0.000 0.442 110 A N 5.696 128.447 122.820 -0.114 0.000 2.275 110 A HA 0.674 4.994 4.320 0.000 0.000 0.212 110 A C 0.835 178.385 177.584 -0.057 0.000 1.201 110 A CA 0.582 52.582 52.037 -0.061 0.000 0.843 110 A CB -0.014 18.959 19.000 -0.045 0.000 0.873 110 A HN 0.803 nan 8.150 nan 0.000 0.492 111 A N 0.597 123.366 122.820 -0.086 0.000 2.586 111 A HA 0.590 4.910 4.320 0.000 0.000 0.320 111 A C -0.730 176.809 177.584 -0.075 0.000 1.281 111 A CA -0.278 51.723 52.037 -0.061 0.000 0.775 111 A CB 0.345 19.318 19.000 -0.045 0.000 1.122 111 A HN 0.319 nan 8.150 nan 0.000 0.470 112 V N 0.948 120.829 119.914 -0.054 0.000 2.495 112 V HA 0.896 5.016 4.120 0.000 0.000 0.298 112 V C 0.389 176.474 176.094 -0.015 0.000 1.031 112 V CA -0.130 62.135 62.300 -0.059 0.000 0.871 112 V CB 1.155 32.964 31.823 -0.024 0.000 0.988 112 V HN 1.146 nan 8.190 nan 0.000 0.432 113 A N 4.746 127.559 122.820 -0.012 0.000 2.530 113 A HA 0.966 5.287 4.320 0.000 0.000 0.288 113 A C -0.598 176.994 177.584 0.013 0.000 1.172 113 A CA -0.977 51.062 52.037 0.003 0.000 0.733 113 A CB 1.885 20.883 19.000 -0.002 0.000 1.320 113 A HN 0.799 nan 8.150 nan 0.000 0.419 122 D N 2.019 122.318 120.400 -0.168 0.000 2.338 122 D HA 0.175 4.815 4.640 0.000 0.000 0.224 122 D C -0.260 175.566 176.300 -0.790 0.000 0.967 122 D CA 1.159 54.879 54.000 -0.468 0.000 0.896 122 D CB 0.223 40.776 40.800 -0.412 0.000 1.028 122 D HN 0.548 nan 8.370 nan 0.000 0.493 123 Y N 0.314 120.535 120.300 -0.131 0.000 2.524 123 Y HA 0.386 4.936 4.550 0.000 0.000 0.344 123 Y C 0.205 176.057 175.900 -0.081 0.000 1.012 123 Y CA -0.961 57.044 58.100 -0.158 0.000 1.068 123 Y CB 1.943 40.225 38.460 -0.297 0.000 1.249 123 Y HN -0.419 nan 8.280 nan 0.000 0.468 124 K N 2.697 123.162 120.400 0.108 0.000 2.413 124 K HA 0.512 4.832 4.320 0.000 0.000 0.257 124 K C -1.873 174.786 176.600 0.099 0.000 0.946 124 K CA -0.892 55.438 56.287 0.072 0.000 0.823 124 K CB 1.237 33.760 32.500 0.038 0.000 1.109 124 K HN 0.654 nan 8.250 nan 0.000 0.427 125 L N 3.972 125.258 121.223 0.104 0.000 2.260 125 L HA 0.503 4.843 4.340 0.000 0.000 0.289 125 L C -1.065 175.884 176.870 0.132 0.000 1.057 125 L CA 0.160 55.090 54.840 0.150 0.000 0.811 125 L CB 1.046 43.217 42.059 0.187 0.000 1.184 125 L HN 0.676 nan 8.230 nan 0.000 0.429 126 A N 6.944 129.848 122.820 0.140 0.000 2.291 126 A HA 0.710 5.030 4.320 0.000 0.000 0.311 126 A C -0.622 177.027 177.584 0.107 0.000 1.224 126 A CA -0.431 51.669 52.037 0.105 0.000 0.821 126 A CB 0.173 19.226 19.000 0.088 0.000 1.172 126 A HN 0.721 nan 8.150 nan 0.000 0.494 127 I N 1.803 122.423 120.570 0.083 0.000 2.377 127 I HA 0.307 4.477 4.170 0.000 0.000 0.293 127 I C -0.601 175.549 176.117 0.054 0.000 0.987 127 I CA -0.336 61.006 61.300 0.070 0.000 1.185 127 I CB 2.005 40.037 38.000 0.053 0.000 1.341 127 I HN 0.683 nan 8.210 nan 0.000 0.455 128 D N 5.385 125.818 120.400 0.055 0.000 2.391 128 D HA 0.425 5.065 4.640 0.000 0.000 0.245 128 D C -1.136 175.197 176.300 0.056 0.000 1.069 128 D CA -0.304 53.725 54.000 0.048 0.000 0.831 128 D CB 1.696 42.522 40.800 0.043 0.000 1.204 128 D HN 0.102 nan 8.370 nan 0.000 0.503 129 V N 5.889 125.838 119.914 0.059 0.000 2.333 129 V HA 0.336 4.457 4.120 0.000 0.000 0.274 129 V C 1.273 177.419 176.094 0.088 0.000 1.028 129 V CA -0.382 61.970 62.300 0.088 0.000 0.851 129 V CB 1.103 32.983 31.823 0.095 0.000 1.000 129 V HN 0.580 nan 8.190 nan 0.000 0.456 130 R N 3.341 123.895 120.500 0.089 0.000 2.090 130 R HA 0.248 4.588 4.340 0.000 0.000 0.219 130 R C 0.496 176.853 176.300 0.096 0.000 1.100 130 R CA 0.550 56.696 56.100 0.076 0.000 0.991 130 R CB 0.200 30.533 30.300 0.055 0.000 0.893 130 R HN 0.694 nan 8.270 nan 0.000 0.443 131 R N -0.381 120.191 120.500 0.120 0.000 2.808 131 R HA 0.426 4.766 4.340 0.000 0.000 0.272 131 R C -1.462 174.984 176.300 0.243 0.000 0.995 131 R CA -0.762 55.434 56.100 0.160 0.000 0.917 131 R CB 1.519 31.890 30.300 0.118 0.000 1.217 131 R HN -0.065 nan 8.270 nan 0.000 0.471 132 F N 1.608 121.638 119.950 0.134 0.000 3.228 132 F HA 0.253 4.780 4.527 0.000 0.000 0.390 132 F C -1.230 174.759 175.800 0.315 0.000 1.235 132 F CA -0.156 57.962 58.000 0.196 0.000 1.236 132 F CB 1.000 40.044 39.000 0.073 0.000 1.855 132 F HN 0.744 nan 8.300 nan 0.000 0.647 133 E N 1.524 121.986 120.200 0.437 0.000 2.412 133 E HA 0.361 4.711 4.350 0.000 0.000 0.279 133 E C -1.646 175.162 176.600 0.348 0.000 0.984 133 E CA -1.039 55.644 56.400 0.472 0.000 0.788 133 E CB 1.841 31.695 29.700 0.258 0.000 1.277 133 E HN 0.202 nan 8.360 nan 0.000 0.455 134 S N 1.361 117.279 115.700 0.362 0.000 2.422 134 S HA 0.158 4.628 4.470 0.000 0.000 0.283 134 S C -0.882 173.750 174.600 0.053 0.000 1.163 134 S CA -0.392 57.876 58.200 0.113 0.000 1.054 134 S CB 0.137 63.539 63.200 0.337 0.000 0.967 134 S HN 0.480 nan 8.310 nan 0.000 0.499 135 D N 3.945 124.317 120.400 -0.047 0.000 2.381 135 D HA 0.284 4.924 4.640 0.000 0.000 0.235 135 D C 0.248 176.525 176.300 -0.040 0.000 1.068 135 D CA -0.526 53.478 54.000 0.006 0.000 0.832 135 D CB 0.562 41.361 40.800 -0.001 0.000 1.101 135 D HN 0.593 nan 8.370 nan 0.000 0.515 136 Y N 3.377 123.675 120.300 -0.004 0.000 2.293 136 Y HA 0.013 4.563 4.550 0.000 0.000 0.291 136 Y C 2.101 177.995 175.900 -0.009 0.000 1.137 136 Y CA 1.179 59.276 58.100 -0.004 0.000 1.202 136 Y CB -0.035 38.424 38.460 -0.001 0.000 0.990 136 Y HN 0.666 nan 8.280 nan 0.000 0.537 137 A N 0.144 123.041 122.820 0.128 0.000 2.748 137 A HA -0.171 4.149 4.320 0.000 0.000 0.297 137 A C 1.783 179.404 177.584 0.062 0.000 1.508 137 A CA 1.303 53.379 52.037 0.064 0.000 0.799 137 A CB -2.000 17.013 19.000 0.021 0.000 1.011 137 A HN 1.294 nan 8.150 nan 0.000 0.500 138 G N -2.971 105.881 108.800 0.086 0.000 2.299 138 G HA2 -0.268 3.692 3.960 0.000 0.000 0.237 138 G HA3 -0.268 3.692 3.960 0.000 0.000 0.237 138 G C 0.227 175.171 174.900 0.073 0.000 1.027 138 G CA 0.817 45.954 45.100 0.062 0.000 0.619 138 G HN 1.263 nan 8.290 nan 0.000 0.513 139 Q N 0.638 120.490 119.800 0.086 0.000 2.492 139 Q HA 0.475 4.815 4.340 0.000 0.000 0.238 139 Q C 1.547 177.640 176.000 0.154 0.000 1.045 139 Q CA 0.586 56.438 55.803 0.081 0.000 0.934 139 Q CB 1.094 29.852 28.738 0.033 0.000 1.276 139 Q HN 0.338 nan 8.270 nan 0.000 0.521 140 S N 0.252 116.019 115.700 0.112 0.000 2.461 140 S HA 0.069 4.539 4.470 0.000 0.000 0.228 140 S C 0.500 175.204 174.600 0.173 0.000 1.005 140 S CA 0.310 58.598 58.200 0.146 0.000 0.942 140 S CB 0.220 63.468 63.200 0.079 0.000 0.776 140 S HN 0.404 nan 8.310 nan 0.000 0.514 141 L N 2.198 123.446 121.223 0.041 0.000 2.362 141 L HA 0.578 4.918 4.340 0.000 0.000 0.271 141 L C -2.550 174.127 176.870 -0.321 0.000 1.002 141 L CA -2.554 52.218 54.840 -0.113 0.000 0.818 141 L CB 2.168 44.178 42.059 -0.082 0.000 1.298 141 L HN 0.020 nan 8.230 nan 0.000 0.420 142 P HA 0.345 nan 4.420 nan 0.000 0.284 142 P C -1.347 175.756 177.300 -0.329 0.000 1.258 142 P CA -0.587 62.151 63.100 -0.602 0.000 0.824 142 P CB 1.466 32.683 31.700 -0.805 0.000 1.038 143 A N 1.773 124.434 122.820 -0.265 0.000 2.271 143 A HA 0.628 4.948 4.320 0.000 0.000 0.317 143 A C 0.233 177.625 177.584 -0.320 0.000 1.245 143 A CA -0.794 51.098 52.037 -0.242 0.000 0.857 143 A CB 0.216 19.114 19.000 -0.170 0.000 1.175 143 A HN 0.570 nan 8.150 nan 0.000 0.512 144 A N 3.018 125.551 122.820 -0.479 0.000 2.484 144 A HA 0.524 4.844 4.320 0.000 0.000 0.268 144 A C 0.399 177.664 177.584 -0.532 0.000 1.114 144 A CA 0.481 51.996 52.037 -0.870 0.000 0.780 144 A CB -0.482 17.776 19.000 -1.237 0.000 1.061 144 A HN 0.768 nan 8.150 nan 0.000 0.505 145 T N 3.611 117.941 114.554 -0.373 0.000 2.879 145 T HA 0.573 4.923 4.350 0.000 0.000 0.290 145 T C -0.493 174.125 174.700 -0.136 0.000 0.993 145 T CA -0.028 61.964 62.100 -0.180 0.000 0.975 145 T CB 0.667 69.478 68.868 -0.095 0.000 0.981 145 T HN 0.470 nan 8.240 nan 0.000 0.439 146 I N 2.659 123.145 120.570 -0.140 0.000 2.447 146 I HA 0.434 4.604 4.170 0.000 0.000 0.287 146 I C -0.201 175.911 176.117 -0.009 0.000 1.023 146 I CA -0.651 60.577 61.300 -0.121 0.000 1.083 146 I CB 2.132 40.001 38.000 -0.219 0.000 1.245 146 I HN 0.540 nan 8.210 nan 0.000 0.434 147 E N 7.798 128.027 120.200 0.048 0.000 2.218 147 E HA 0.628 4.978 4.350 0.000 0.000 0.263 147 E C -1.815 174.836 176.600 0.085 0.000 0.879 147 E CA -0.705 55.731 56.400 0.059 0.000 0.762 147 E CB 1.697 31.423 29.700 0.043 0.000 1.166 147 E HN 0.519 nan 8.360 nan 0.000 0.415 148 L N 1.817 123.099 121.223 0.099 0.000 2.376 148 L HA 0.630 4.970 4.340 0.000 0.000 0.258 148 L C -0.761 176.172 176.870 0.105 0.000 1.013 148 L CA -0.951 53.948 54.840 0.098 0.000 0.822 148 L CB 1.602 43.716 42.059 0.091 0.000 1.388 148 L HN 0.346 nan 8.230 nan 0.000 0.413 149 N N 1.018 119.761 118.700 0.071 0.000 2.392 149 N HA 0.726 5.466 4.740 0.000 0.000 0.283 149 N C -1.368 174.178 175.510 0.061 0.000 1.003 149 N CA -0.172 52.903 53.050 0.043 0.000 0.892 149 N CB 2.110 40.604 38.487 0.013 0.000 1.193 149 N HN 1.064 nan 8.380 nan 0.000 0.487 150 A N 3.329 126.178 122.820 0.050 0.000 2.312 150 A HA 0.563 4.883 4.320 0.000 0.000 0.328 150 A C -0.485 177.177 177.584 0.131 0.000 1.158 150 A CA -0.549 51.536 52.037 0.080 0.000 0.821 150 A CB 0.922 19.959 19.000 0.061 0.000 1.170 150 A HN 0.715 nan 8.150 nan 0.000 0.490 151 K N 0.719 121.259 120.400 0.235 0.000 2.324 151 K HA 0.530 4.850 4.320 0.000 0.000 0.253 151 K C -1.633 175.168 176.600 0.336 0.000 0.932 151 K CA -0.633 55.834 56.287 0.300 0.000 0.799 151 K CB 2.172 34.775 32.500 0.171 0.000 1.154 151 K HN 0.481 nan 8.250 nan 0.000 0.425 152 L N 4.679 126.092 121.223 0.316 0.000 2.265 152 L HA 0.406 4.746 4.340 0.000 0.000 0.289 152 L C -1.227 175.691 176.870 0.080 0.000 1.033 152 L CA -0.262 54.637 54.840 0.097 0.000 0.814 152 L CB 0.580 42.516 42.059 -0.205 0.000 1.203 152 L HN 0.531 nan 8.230 nan 0.000 0.423 153 L N 3.832 125.123 121.223 0.115 0.000 2.375 153 L HA 0.398 4.738 4.340 0.000 0.000 0.268 153 L C -0.578 176.434 176.870 0.237 0.000 1.058 153 L CA -0.810 54.108 54.840 0.130 0.000 0.803 153 L CB 1.171 43.279 42.059 0.082 0.000 1.212 153 L HN 0.569 nan 8.230 nan 0.000 0.451 154 H N -0.249 118.870 119.070 0.082 0.000 2.519 154 H HA 0.241 4.797 4.556 0.000 0.000 0.316 154 H C 0.445 175.713 175.328 -0.100 0.000 1.065 154 H CA -0.321 55.707 56.048 -0.034 0.000 1.264 154 H CB 1.477 31.217 29.762 -0.037 0.000 1.413 154 H HN 0.584 nan 8.280 nan 0.000 0.465 155 S N 2.185 117.568 115.700 -0.528 0.000 2.387 155 S HA -0.148 4.322 4.470 0.000 0.000 0.226 155 S C 2.176 176.599 174.600 -0.296 0.000 1.026 155 S CA 0.872 58.882 58.200 -0.316 0.000 0.972 155 S CB -0.087 62.951 63.200 -0.271 0.000 0.814 155 S HN 0.663 nan 8.310 nan 0.000 0.477 156 S N 2.189 117.605 115.700 -0.473 0.000 2.414 156 S HA -0.210 4.260 4.470 0.000 0.000 0.238 156 S C 1.430 175.975 174.600 -0.091 0.000 1.055 156 S CA 1.943 59.995 58.200 -0.247 0.000 1.174 156 S CB -0.455 62.633 63.200 -0.187 0.000 1.087 156 S HN 0.838 nan 8.310 nan 0.000 0.428 157 D N -0.770 119.626 120.400 -0.007 0.000 2.501 157 D HA 0.094 4.734 4.640 0.000 0.000 0.226 157 D C -0.303 176.015 176.300 0.030 0.000 1.198 157 D CA 0.022 54.043 54.000 0.035 0.000 0.830 157 D CB 0.131 40.979 40.800 0.080 0.000 1.014 157 D HN 0.132 nan 8.370 nan 0.000 0.496 158 Q N 0.462 120.265 119.800 0.005 0.000 2.480 158 Q HA -0.220 4.120 4.340 0.000 0.000 0.265 158 Q C -0.168 175.857 176.000 0.042 0.000 1.072 158 Q CA 0.633 56.444 55.803 0.013 0.000 1.018 158 Q CB -1.673 27.069 28.738 0.007 0.000 1.433 158 Q HN 0.588 nan 8.270 nan 0.000 0.513 159 R N 0.203 120.749 120.500 0.076 0.000 2.254 159 R HA 0.396 4.736 4.340 0.000 0.000 0.318 159 R C -0.173 176.177 176.300 0.083 0.000 1.031 159 R CA -0.312 55.833 56.100 0.076 0.000 0.905 159 R CB 0.903 31.250 30.300 0.078 0.000 1.050 159 R HN -0.066 nan 8.270 nan 0.000 0.456 160 V N 6.331 126.281 119.914 0.059 0.000 2.479 160 V HA -0.035 4.085 4.120 0.000 0.000 0.281 160 V C 1.240 177.360 176.094 0.044 0.000 1.031 160 V CA 0.081 62.419 62.300 0.063 0.000 1.038 160 V CB 1.247 33.107 31.823 0.061 0.000 0.981 160 V HN 0.741 nan 8.190 nan 0.000 0.478 161 V N 4.289 124.225 119.914 0.036 0.000 2.426 161 V HA 0.369 4.489 4.120 0.000 0.000 0.242 161 V C 0.827 176.910 176.094 -0.017 0.000 1.036 161 V CA 1.542 63.826 62.300 -0.027 0.000 1.044 161 V CB -0.170 31.586 31.823 -0.112 0.000 0.688 161 V HN 1.002 nan 8.190 nan 0.000 0.462 162 A N -1.375 121.475 122.820 0.049 0.000 2.567 162 A HA 0.702 5.022 4.320 0.000 0.000 0.291 162 A C -0.845 176.979 177.584 0.401 0.000 1.048 162 A CA 0.043 52.186 52.037 0.176 0.000 0.661 162 A CB 1.504 20.581 19.000 0.128 0.000 1.288 162 A HN 0.048 nan 8.150 nan 0.000 0.424 163 S N -0.342 115.601 115.700 0.405 0.000 2.706 163 S HA 0.625 5.095 4.470 0.000 0.000 0.270 163 S C -0.924 173.697 174.600 0.036 0.000 1.163 163 S CA -0.439 57.900 58.200 0.233 0.000 1.042 163 S CB 0.729 64.001 63.200 0.121 0.000 1.079 163 S HN 0.978 nan 8.310 nan 0.000 0.474 164 R N 2.513 122.834 120.500 -0.299 0.000 2.686 164 R HA 0.632 4.972 4.340 0.000 0.000 0.286 164 R C -1.007 174.945 176.300 -0.580 0.000 0.969 164 R CA -0.394 55.353 56.100 -0.589 0.000 0.898 164 R CB 1.659 31.280 30.300 -1.131 0.000 1.183 164 R HN 0.517 nan 8.270 nan 0.000 0.456 165 T N 4.206 118.469 114.554 -0.486 0.000 2.806 165 T HA 0.403 4.753 4.350 0.000 0.000 0.290 165 T C -1.023 173.386 174.700 -0.484 0.000 0.966 165 T CA 0.137 62.046 62.100 -0.318 0.000 1.060 165 T CB 0.212 68.977 68.868 -0.170 0.000 0.927 165 T HN 0.276 nan 8.240 nan 0.000 0.485 166 F N 1.758 121.614 119.950 -0.157 0.000 2.482 166 F HA 0.504 5.031 4.527 0.000 0.000 0.331 166 F C 0.711 176.461 175.800 -0.082 0.000 1.115 166 F CA -0.748 57.173 58.000 -0.132 0.000 0.955 166 F CB 2.130 41.043 39.000 -0.145 0.000 1.136 166 F HN 0.366 nan 8.300 nan 0.000 0.452 167 T N 2.918 117.527 114.554 0.092 0.000 2.886 167 T HA 0.699 5.049 4.350 0.000 0.000 0.292 167 T C -1.206 173.511 174.700 0.029 0.000 1.012 167 T CA -0.701 61.423 62.100 0.041 0.000 0.982 167 T CB 1.969 70.837 68.868 0.001 0.000 1.018 167 T HN 0.290 nan 8.240 nan 0.000 0.451 168 V N 1.939 121.852 119.914 -0.002 0.000 2.668 168 V HA 0.813 4.933 4.120 0.000 0.000 0.304 168 V C -0.835 175.217 176.094 -0.070 0.000 1.071 168 V CA -0.786 61.499 62.300 -0.025 0.000 0.894 168 V CB 1.854 33.662 31.823 -0.024 0.000 1.008 168 V HN 1.129 nan 8.190 nan 0.000 0.425 169 A N 6.019 128.793 122.820 -0.076 0.000 2.343 169 A HA 0.969 5.289 4.320 0.000 0.000 0.308 169 A C -0.728 176.785 177.584 -0.119 0.000 1.092 169 A CA -0.775 51.195 52.037 -0.112 0.000 0.751 169 A CB 1.389 20.335 19.000 -0.090 0.000 1.203 169 A HN 0.637 nan 8.150 nan 0.000 0.452 170 R N 2.554 122.954 120.500 -0.166 0.000 2.561 170 R HA 0.539 4.879 4.340 0.000 0.000 0.297 170 R C -3.248 172.948 176.300 -0.173 0.000 0.969 170 R CA -2.063 53.950 56.100 -0.146 0.000 0.879 170 R CB 1.980 32.202 30.300 -0.129 0.000 1.178 170 R HN 0.445 nan 8.270 nan 0.000 0.445 171 P HA 0.127 nan 4.420 nan 0.000 0.284 171 P C -0.182 177.032 177.300 -0.143 0.000 1.253 171 P CA -0.398 62.617 63.100 -0.142 0.000 0.800 171 P CB 1.065 32.704 31.700 -0.102 0.000 0.961 172 S N 1.031 116.630 115.700 -0.168 0.000 2.565 172 S HA 0.148 4.618 4.470 0.000 0.000 0.276 172 S C 1.384 175.920 174.600 -0.107 0.000 1.326 172 S CA -0.146 57.965 58.200 -0.148 0.000 1.045 172 S CB -0.044 63.051 63.200 -0.175 0.000 0.918 172 S HN 0.483 nan 8.310 nan 0.000 0.505 173 S N 2.619 118.269 115.700 -0.082 0.000 2.607 173 S HA 0.214 4.684 4.470 0.000 0.000 0.224 173 S C 0.502 175.073 174.600 -0.048 0.000 0.969 173 S CA 0.325 58.491 58.200 -0.057 0.000 0.927 173 S CB -0.409 62.764 63.200 -0.045 0.000 0.772 173 S HN 0.801 nan 8.310 nan 0.000 0.533 174 S N -1.647 114.017 115.700 -0.060 0.000 2.643 174 S HA 0.400 4.870 4.470 0.000 0.000 0.266 174 S C 0.223 174.795 174.600 -0.047 0.000 1.130 174 S CA 0.037 58.212 58.200 -0.040 0.000 0.817 174 S CB 0.725 63.906 63.200 -0.031 0.000 1.107 174 S HN 0.006 nan 8.310 nan 0.000 0.471 175 T N 1.018 115.568 114.554 -0.007 0.000 3.044 175 T HA 0.227 4.577 4.350 0.000 0.000 0.255 175 T C -0.158 174.547 174.700 0.009 0.000 1.073 175 T CA 0.623 62.746 62.100 0.039 0.000 1.125 175 T CB -0.568 68.360 68.868 0.100 0.000 0.908 175 T HN 0.604 nan 8.240 nan 0.000 0.480 176 D N 1.500 121.882 120.400 -0.031 0.000 2.423 176 D HA 0.049 4.689 4.640 0.000 0.000 0.238 176 D C 1.666 177.848 176.300 -0.198 0.000 1.142 176 D CA 0.358 54.317 54.000 -0.069 0.000 0.884 176 D CB 1.224 42.000 40.800 -0.040 0.000 1.199 176 D HN 0.311 nan 8.370 nan 0.000 0.438 177 T N -0.642 113.745 114.554 -0.279 0.000 2.746 177 T HA -0.164 4.186 4.350 0.000 0.000 0.267 177 T C 1.856 176.225 174.700 -0.551 0.000 1.039 177 T CA 1.187 62.973 62.100 -0.523 0.000 1.142 177 T CB -0.329 68.231 68.868 -0.514 0.000 0.866 177 T HN 0.374 nan 8.240 nan 0.000 0.444 178 A N 2.474 125.120 122.820 -0.290 0.000 1.884 178 A HA 0.057 4.377 4.320 0.000 0.000 0.219 178 A C 2.895 180.355 177.584 -0.206 0.000 1.197 178 A CA 2.755 54.666 52.037 -0.210 0.000 0.637 178 A CB -1.616 17.424 19.000 0.068 0.000 0.827 178 A HN 0.911 nan 8.150 nan 0.000 0.450 179 A N -1.120 121.612 122.820 -0.147 0.000 1.972 179 A HA 0.042 4.362 4.320 0.000 0.000 0.219 179 A C 2.226 179.718 177.584 -0.154 0.000 1.169 179 A CA 1.814 53.780 52.037 -0.119 0.000 0.635 179 A CB -0.756 18.190 19.000 -0.090 0.000 0.810 179 A HN 0.433 nan 8.150 nan 0.000 0.446 180 V N -0.439 119.342 119.914 -0.222 0.000 2.379 180 V HA -0.164 3.956 4.120 0.000 0.000 0.245 180 V C 3.037 179.097 176.094 -0.058 0.000 1.044 180 V CA 1.641 63.824 62.300 -0.195 0.000 1.036 180 V CB -1.094 30.591 31.823 -0.230 0.000 0.664 180 V HN 0.600 nan 8.190 nan 0.000 0.453 181 A N 0.289 123.033 122.820 -0.127 0.000 1.908 181 A HA -0.195 4.125 4.320 0.000 0.000 0.218 181 A C 2.400 180.069 177.584 0.142 0.000 1.181 181 A CA 2.239 54.324 52.037 0.079 0.000 0.627 181 A CB -0.815 17.900 19.000 -0.476 0.000 0.818 181 A HN 0.586 nan 8.150 nan 0.000 0.445 182 A N -0.469 122.356 122.820 0.008 0.000 2.019 182 A HA 0.196 4.516 4.320 0.000 0.000 0.219 182 A C 2.401 179.995 177.584 0.017 0.000 1.164 182 A CA 1.901 53.956 52.037 0.031 0.000 0.644 182 A CB -0.771 18.229 19.000 -0.001 0.000 0.805 182 A HN 1.038 nan 8.150 nan 0.000 0.449 183 A N -1.341 121.456 122.820 -0.038 0.000 1.929 183 A HA 0.122 4.442 4.320 0.000 0.000 0.216 183 A C 1.860 179.381 177.584 -0.106 0.000 1.176 183 A CA 1.168 53.137 52.037 -0.114 0.000 0.628 183 A CB -0.609 18.259 19.000 -0.220 0.000 0.816 183 A HN 0.412 nan 8.150 nan 0.000 0.444 184 F N 0.218 120.170 119.950 0.002 0.000 2.102 184 F HA -0.123 4.404 4.527 0.000 0.000 0.298 184 F C 2.294 178.072 175.800 -0.038 0.000 1.105 184 F CA 1.614 59.604 58.000 -0.016 0.000 1.239 184 F CB -0.522 38.577 39.000 0.164 0.000 0.991 184 F HN 0.403 nan 8.300 nan 0.000 0.474 185 E N 0.063 120.393 120.200 0.217 0.000 2.086 185 E HA -0.323 4.027 4.350 0.000 0.000 0.200 185 E C 2.124 178.755 176.600 0.052 0.000 1.012 185 E CA 2.002 58.467 56.400 0.108 0.000 0.812 185 E CB -0.160 29.599 29.700 0.099 0.000 0.743 185 E HN 0.527 nan 8.360 nan 0.000 0.453 186 Q N -0.460 119.356 119.800 0.026 0.000 2.124 186 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 186 Q C 2.142 178.128 176.000 -0.024 0.000 0.977 186 Q CA 1.329 57.128 55.803 -0.008 0.000 0.850 186 Q CB -0.104 28.616 28.738 -0.029 0.000 0.901 186 Q HN 0.345 nan 8.270 nan 0.000 0.429 187 A N 0.624 123.419 122.820 -0.042 0.000 1.929 187 A HA -0.101 4.219 4.320 0.000 0.000 0.216 187 A C 2.033 179.591 177.584 -0.043 0.000 1.176 187 A CA 0.742 52.737 52.037 -0.070 0.000 0.628 187 A CB -0.523 18.391 19.000 -0.144 0.000 0.816 187 A HN 0.268 nan 8.150 nan 0.000 0.444 188 L N -0.577 120.642 121.223 -0.006 0.000 1.994 188 L HA -0.193 4.147 4.340 0.000 0.000 0.208 188 L C 2.878 179.739 176.870 -0.015 0.000 1.071 188 L CA 1.981 56.824 54.840 0.005 0.000 0.745 188 L CB -0.817 41.264 42.059 0.037 0.000 0.892 188 L HN 0.385 nan 8.230 nan 0.000 0.431 189 T N -1.171 113.379 114.554 -0.007 0.000 2.624 189 T HA -0.359 3.991 4.350 0.000 0.000 0.268 189 T C 1.764 176.456 174.700 -0.013 0.000 1.041 189 T CA 1.844 63.938 62.100 -0.010 0.000 1.159 189 T CB -0.301 68.568 68.868 0.001 0.000 0.863 189 T HN 0.348 nan 8.240 nan 0.000 0.434 190 Q N -0.112 119.680 119.800 -0.013 0.000 2.030 190 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 190 Q C 2.478 178.465 176.000 -0.022 0.000 0.986 190 Q CA 1.466 57.266 55.803 -0.004 0.000 0.843 190 Q CB -0.393 28.342 28.738 -0.005 0.000 0.904 190 Q HN 0.358 nan 8.270 nan 0.000 0.420 191 V N 0.153 120.038 119.914 -0.049 0.000 2.407 191 V HA -0.241 3.879 4.120 0.000 0.000 0.248 191 V C 1.958 177.934 176.094 -0.197 0.000 1.055 191 V CA 2.332 64.569 62.300 -0.104 0.000 1.049 191 V CB -0.482 31.290 31.823 -0.086 0.000 0.662 191 V HN 0.556 nan 8.190 nan 0.000 0.455 192 T N -0.536 113.934 114.554 -0.141 0.000 2.708 192 T HA -0.194 4.156 4.350 0.000 0.000 0.266 192 T C 1.835 176.432 174.700 -0.171 0.000 1.037 192 T CA 2.093 64.088 62.100 -0.176 0.000 1.146 192 T CB -0.584 68.207 68.868 -0.127 0.000 0.865 192 T HN 0.595 nan 8.240 nan 0.000 0.435 193 T N 2.280 116.801 114.554 -0.055 0.000 2.665 193 T HA -0.165 4.185 4.350 0.000 0.000 0.268 193 T C 1.929 176.679 174.700 0.083 0.000 1.035 193 T CA 1.537 63.685 62.100 0.081 0.000 1.151 193 T CB -0.375 68.572 68.868 0.131 0.000 0.862 193 T HN 0.560 nan 8.240 nan 0.000 0.438 194 E N 0.505 120.712 120.200 0.011 0.000 2.106 194 E HA -0.018 4.333 4.350 0.000 0.000 0.192 194 E C 2.271 178.817 176.600 -0.090 0.000 0.984 194 E CA 0.730 57.161 56.400 0.053 0.000 0.806 194 E CB -0.252 29.514 29.700 0.109 0.000 0.750 194 E HN 0.403 nan 8.360 nan 0.000 0.458 195 L N 0.385 121.371 121.223 -0.395 0.000 2.056 195 L HA -0.164 4.176 4.340 0.000 0.000 0.207 195 L C 2.418 179.235 176.870 -0.088 0.000 1.078 195 L CA 0.650 55.279 54.840 -0.350 0.000 0.749 195 L CB -0.206 41.608 42.059 -0.408 0.000 0.901 195 L HN 0.060 nan 8.230 nan 0.000 0.433 196 V N -0.085 119.622 119.914 -0.345 0.000 2.270 196 V HA -0.196 3.924 4.120 0.000 0.000 0.245 196 V C 2.595 178.347 176.094 -0.570 0.000 1.043 196 V CA 2.018 63.952 62.300 -0.611 0.000 1.014 196 V CB -1.164 30.067 31.823 -0.987 0.000 0.645 196 V HN 0.563 nan 8.190 nan 0.000 0.447 197 G N -1.677 106.656 108.800 -0.778 0.000 2.450 197 G HA2 -0.330 3.630 3.960 0.000 0.000 0.220 197 G HA3 -0.330 3.630 3.960 0.000 0.000 0.220 197 G C 1.381 176.208 174.900 -0.122 0.000 1.130 197 G CA 0.814 45.444 45.100 -0.784 0.000 0.760 197 G HN 0.660 nan 8.290 nan 0.000 0.557 198 W N 1.557 122.811 121.300 -0.077 0.000 2.453 198 W HA 0.046 4.706 4.660 0.000 0.000 0.289 198 W C 2.546 179.095 176.519 0.051 0.000 1.215 198 W CA 1.689 59.078 57.345 0.074 0.000 1.297 198 W CB -0.141 29.479 29.460 0.267 0.000 1.113 198 W HN 0.091 nan 8.180 nan 0.000 0.551 199 T N 1.684 116.323 114.554 0.143 0.000 2.737 199 T HA -0.199 4.151 4.350 0.000 0.000 0.265 199 T C 1.919 176.621 174.700 0.004 0.000 1.038 199 T CA 1.873 63.978 62.100 0.009 0.000 1.144 199 T CB -0.671 68.406 68.868 0.348 0.000 0.866 199 T HN 0.103 nan 8.240 nan 0.000 0.434 200 L N 0.292 121.541 121.223 0.043 0.000 1.976 200 L HA -0.063 4.277 4.340 0.000 0.000 0.209 200 L C 2.551 179.467 176.870 0.078 0.000 1.071 200 L CA 1.375 56.269 54.840 0.089 0.000 0.746 200 L CB -0.679 41.320 42.059 -0.100 0.000 0.890 200 L HN 0.228 nan 8.230 nan 0.000 0.432 201 I N -0.415 120.136 120.570 -0.032 0.000 2.091 201 I HA -0.348 3.822 4.170 0.000 0.000 0.239 201 I C 2.593 178.634 176.117 -0.127 0.000 1.061 201 I CA 2.002 63.289 61.300 -0.022 0.000 1.317 201 I CB -0.656 37.351 38.000 0.011 0.000 1.031 201 I HN 0.317 nan 8.210 nan 0.000 0.401 202 T N 0.375 114.733 114.554 -0.327 0.000 2.674 202 T HA -0.143 4.207 4.350 0.000 0.000 0.265 202 T C 1.898 176.309 174.700 -0.481 0.000 1.039 202 T CA 1.585 63.402 62.100 -0.472 0.000 1.150 202 T CB -0.922 67.404 68.868 -0.902 0.000 0.864 202 T HN 0.604 nan 8.240 nan 0.000 0.427 203 G N 0.622 109.058 108.800 -0.607 0.000 2.450 203 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 203 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 203 G C 1.558 176.040 174.900 -0.697 0.000 1.130 203 G CA 1.183 45.642 45.100 -1.068 0.000 0.760 203 G HN 0.443 nan 8.290 nan 0.000 0.557 204 Q N 0.337 120.090 119.800 -0.079 0.000 1.990 204 Q HA -0.040 4.301 4.340 0.000 0.000 0.200 204 Q C 2.535 178.528 176.000 -0.012 0.000 0.980 204 Q CA 1.659 57.553 55.803 0.150 0.000 0.832 204 Q CB -0.499 28.386 28.738 0.244 0.000 0.897 204 Q HN 0.537 nan 8.270 nan 0.000 0.427 205 Q N -0.150 119.615 119.800 -0.059 0.000 2.528 205 Q HA -0.185 4.155 4.340 0.000 0.000 0.217 205 Q C 0.978 176.912 176.000 -0.111 0.000 0.988 205 Q CA 1.333 57.093 55.803 -0.072 0.000 0.900 205 Q CB 0.011 28.701 28.738 -0.080 0.000 0.947 205 Q HN 0.506 nan 8.270 nan 0.000 0.502 206 D N -1.469 118.823 120.400 -0.179 0.000 2.455 206 D HA -0.034 4.606 4.640 0.000 0.000 0.228 206 D C 1.754 177.995 176.300 -0.099 0.000 1.070 206 D CA 0.786 54.682 54.000 -0.173 0.000 0.881 206 D CB 0.355 40.997 40.800 -0.264 0.000 1.087 206 D HN 0.209 nan 8.370 nan 0.000 0.498 207 S N 0.311 115.969 115.700 -0.070 0.000 2.383 207 S HA -0.158 4.312 4.470 0.000 0.000 0.227 207 S C 1.432 176.042 174.600 0.016 0.000 1.026 207 S CA 0.697 58.910 58.200 0.022 0.000 0.981 207 S CB -0.516 62.751 63.200 0.112 0.000 0.818 207 S HN 0.199 nan 8.310 nan 0.000 0.472 208 Q N 2.492 122.301 119.800 0.015 0.000 2.336 208 Q HA 0.212 4.552 4.340 0.000 0.000 0.231 208 Q C 0.316 176.307 176.000 -0.014 0.000 0.900 208 Q CA 0.398 56.208 55.803 0.012 0.000 0.966 208 Q CB -0.535 28.215 28.738 0.021 0.000 1.219 208 Q HN 0.815 nan 8.270 nan 0.000 0.412 209 T N 0.000 114.535 114.554 -0.032 0.000 3.816 209 T HA 0.000 4.350 4.350 0.000 0.000 0.228 209 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 209 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658