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 2chp_1_B DATA FIRST_RESID 7 DATA SEQUENCE KTNQTLVENS LNTQLSNWFL LYSKLHRFHW YVKGPHFFTL HEKFEELYDH DATA SEQUENCE AAETVDTIAE RLLAIGGQPV ATVKEYTEHA SITDGGNETS ASEMVQALVN DATA SEQUENCE DYKQISSESK FVIGLAEENQ DNATADLFVG LIEEVEKQVW MLSSYLG 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.611 176.600 0.018 0.000 0.988 7 K CA 0.000 56.300 56.287 0.022 0.000 0.838 7 K CB 0.000 32.511 32.500 0.018 0.000 1.064 8 T N -0.136 114.427 114.554 0.016 0.000 2.828 8 T HA 0.192 4.542 4.350 -0.000 0.000 0.290 8 T C 0.904 175.609 174.700 0.008 0.000 1.019 8 T CA -0.303 61.804 62.100 0.011 0.000 1.031 8 T CB 0.730 69.603 68.868 0.009 0.000 1.001 8 T HN -0.033 nan 8.240 nan 0.000 0.531 9 N N 0.582 119.283 118.700 0.002 0.000 2.094 9 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 9 N C 1.815 177.323 175.510 -0.003 0.000 1.023 9 N CA 1.592 54.638 53.050 -0.006 0.000 0.857 9 N CB -0.679 37.802 38.487 -0.011 0.000 1.013 9 N HN 0.793 nan 8.380 nan 0.000 0.426 10 Q N 0.479 120.281 119.800 0.003 0.000 2.046 10 Q HA -0.001 4.339 4.340 -0.000 0.000 0.200 10 Q C 1.783 177.792 176.000 0.014 0.000 0.975 10 Q CA 1.791 57.599 55.803 0.007 0.000 0.836 10 Q CB -0.680 28.063 28.738 0.008 0.000 0.896 10 Q HN 0.232 nan 8.270 nan 0.000 0.428 11 T N 0.863 115.427 114.554 0.017 0.000 2.867 11 T HA -0.039 4.310 4.350 -0.000 0.000 0.268 11 T C 1.642 176.362 174.700 0.032 0.000 1.057 11 T CA 1.118 63.233 62.100 0.025 0.000 1.136 11 T CB -0.187 68.695 68.868 0.024 0.000 0.874 11 T HN 0.210 nan 8.240 nan 0.000 0.466 12 L N 0.524 121.763 121.223 0.028 0.000 2.046 12 L HA -0.090 4.249 4.340 -0.000 0.000 0.208 12 L C 2.618 179.507 176.870 0.032 0.000 1.077 12 L CA 0.915 55.777 54.840 0.038 0.000 0.747 12 L CB -0.643 41.435 42.059 0.030 0.000 0.896 12 L HN 0.146 nan 8.230 nan 0.000 0.432 13 V N -0.091 119.830 119.914 0.011 0.000 2.295 13 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 13 V C 2.379 178.488 176.094 0.025 0.000 1.049 13 V CA 1.945 64.246 62.300 0.001 0.000 1.024 13 V CB -0.539 31.282 31.823 -0.003 0.000 0.648 13 V HN 0.467 nan 8.190 nan 0.000 0.447 14 E N 0.299 120.520 120.200 0.035 0.000 2.058 14 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 14 E C 2.128 178.764 176.600 0.060 0.000 0.997 14 E CA 1.530 57.958 56.400 0.046 0.000 0.801 14 E CB -0.280 29.443 29.700 0.038 0.000 0.746 14 E HN 0.566 nan 8.360 nan 0.000 0.450 15 N N 0.488 119.227 118.700 0.065 0.000 2.120 15 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 15 N C 2.021 177.592 175.510 0.102 0.000 1.024 15 N CA 1.592 54.698 53.050 0.094 0.000 0.852 15 N CB -0.442 38.100 38.487 0.091 0.000 1.003 15 N HN 0.155 nan 8.380 nan 0.000 0.424 16 S N 0.289 116.034 115.700 0.075 0.000 2.383 16 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 16 S C 1.966 176.597 174.600 0.052 0.000 1.026 16 S CA 0.577 58.812 58.200 0.059 0.000 0.981 16 S CB -0.441 62.779 63.200 0.033 0.000 0.818 16 S HN 0.057 nan 8.310 nan 0.000 0.472 17 L N 2.536 123.798 121.223 0.066 0.000 2.093 17 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 17 L C 2.368 179.339 176.870 0.168 0.000 1.085 17 L CA 1.630 56.563 54.840 0.156 0.000 0.755 17 L CB -1.249 40.915 42.059 0.174 0.000 0.904 17 L HN 0.396 nan 8.230 nan 0.000 0.435 18 N N -1.698 117.072 118.700 0.118 0.000 2.166 18 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 18 N C 1.543 177.142 175.510 0.149 0.000 1.019 18 N CA 1.539 54.643 53.050 0.090 0.000 0.856 18 N CB -0.015 38.464 38.487 -0.014 0.000 0.993 18 N HN 0.312 nan 8.380 nan 0.000 0.426 19 T N 0.730 115.392 114.554 0.180 0.000 2.708 19 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 19 T C 1.737 176.545 174.700 0.179 0.000 1.037 19 T CA 0.958 63.166 62.100 0.181 0.000 1.146 19 T CB -0.117 68.830 68.868 0.131 0.000 0.865 19 T HN 0.199 nan 8.240 nan 0.000 0.435 20 Q N 0.551 120.483 119.800 0.219 0.000 2.119 20 Q HA 0.059 4.399 4.340 -0.000 0.000 0.201 20 Q C 2.404 178.649 176.000 0.410 0.000 0.972 20 Q CA 0.710 56.715 55.803 0.338 0.000 0.847 20 Q CB -0.855 28.182 28.738 0.498 0.000 0.903 20 Q HN 0.386 nan 8.270 nan 0.000 0.433 21 L N 0.851 122.257 121.223 0.305 0.000 2.012 21 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 21 L C 2.040 178.987 176.870 0.128 0.000 1.073 21 L CA 1.946 56.919 54.840 0.221 0.000 0.748 21 L CB -0.875 41.283 42.059 0.166 0.000 0.891 21 L HN 0.014 nan 8.230 nan 0.000 0.431 22 S N 0.097 115.884 115.700 0.145 0.000 2.368 22 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 22 S C 1.728 176.362 174.600 0.057 0.000 1.030 22 S CA 1.273 59.540 58.200 0.112 0.000 0.999 22 S CB -0.577 62.781 63.200 0.263 0.000 0.844 22 S HN 0.551 nan 8.310 nan 0.000 0.459 23 N N 0.588 119.327 118.700 0.066 0.000 2.069 23 N HA -0.095 4.644 4.740 -0.000 0.000 0.191 23 N C 1.307 176.734 175.510 -0.137 0.000 1.031 23 N CA 1.148 54.158 53.050 -0.067 0.000 0.852 23 N CB -0.455 37.946 38.487 -0.143 0.000 1.018 23 N HN 0.541 nan 8.380 nan 0.000 0.423 24 W N 0.204 121.499 121.300 -0.008 0.000 2.388 24 W HA 0.033 4.693 4.660 -0.000 0.000 0.294 24 W C 2.112 178.586 176.519 -0.076 0.000 1.212 24 W CA 0.122 57.446 57.345 -0.034 0.000 1.271 24 W CB -0.662 28.776 29.460 -0.038 0.000 1.126 24 W HN -0.005 nan 8.180 nan 0.000 0.535 25 F N 0.201 120.098 119.950 -0.089 0.000 2.146 25 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 25 F C 2.076 177.810 175.800 -0.111 0.000 1.096 25 F CA 1.552 59.400 58.000 -0.253 0.000 1.275 25 F CB -0.347 38.133 39.000 -0.867 0.000 1.008 25 F HN -0.284 nan 8.300 nan 0.000 0.480 26 L N -0.595 120.684 121.223 0.094 0.000 2.141 26 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 26 L C 2.297 179.114 176.870 -0.089 0.000 1.094 26 L CA 0.570 55.436 54.840 0.043 0.000 0.763 26 L CB -0.650 41.425 42.059 0.027 0.000 0.908 26 L HN 0.251 nan 8.230 nan 0.000 0.437 27 L N -0.764 120.381 121.223 -0.130 0.000 2.027 27 L HA -0.254 4.086 4.340 -0.000 0.000 0.206 27 L C 2.487 179.276 176.870 -0.134 0.000 1.074 27 L CA 1.656 56.367 54.840 -0.215 0.000 0.745 27 L CB -0.697 41.159 42.059 -0.339 0.000 0.898 27 L HN 0.145 nan 8.230 nan 0.000 0.433 28 Y N -0.656 119.538 120.300 -0.176 0.000 2.102 28 Y HA -0.380 4.170 4.550 -0.000 0.000 0.280 28 Y C 2.927 178.693 175.900 -0.224 0.000 1.178 28 Y CA 2.243 60.228 58.100 -0.190 0.000 1.146 28 Y CB -0.495 37.730 38.460 -0.392 0.000 0.968 28 Y HN 0.358 nan 8.280 nan 0.000 0.504 29 S N -0.215 115.358 115.700 -0.211 0.000 2.353 29 S HA -0.278 4.192 4.470 -0.000 0.000 0.222 29 S C 2.188 176.590 174.600 -0.329 0.000 1.035 29 S CA 1.844 59.885 58.200 -0.265 0.000 1.025 29 S CB -0.543 62.607 63.200 -0.084 0.000 0.902 29 S HN 0.584 nan 8.310 nan 0.000 0.440 30 K N 0.249 120.420 120.400 -0.380 0.000 2.057 30 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 30 K C 2.151 178.221 176.600 -0.884 0.000 1.049 30 K CA 1.411 57.310 56.287 -0.646 0.000 0.931 30 K CB -0.299 31.792 32.500 -0.682 0.000 0.714 30 K HN 0.404 nan 8.250 nan 0.000 0.440 31 L N 0.106 120.965 121.223 -0.607 0.000 2.131 31 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 31 L C 2.173 178.791 176.870 -0.420 0.000 1.092 31 L CA 1.253 55.811 54.840 -0.471 0.000 0.759 31 L CB -0.435 41.513 42.059 -0.185 0.000 0.903 31 L HN 0.292 nan 8.230 nan 0.000 0.435 32 H N -0.906 117.753 119.070 -0.684 0.000 2.321 32 H HA -0.161 4.395 4.556 -0.000 0.000 0.300 32 H C 2.378 177.165 175.328 -0.902 0.000 1.087 32 H CA 1.674 57.082 56.048 -1.065 0.000 1.319 32 H CB -0.059 28.842 29.762 -1.435 0.000 1.379 32 H HN 0.146 nan 8.280 nan 0.000 0.501 33 R N 0.275 120.564 120.500 -0.352 0.000 2.083 33 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 33 R C 1.830 178.331 176.300 0.334 0.000 1.137 33 R CA 1.764 57.928 56.100 0.107 0.000 0.951 33 R CB -0.437 29.870 30.300 0.013 0.000 0.851 33 R HN 0.344 nan 8.270 nan 0.000 0.434 34 F N -0.996 118.900 119.950 -0.089 0.000 2.134 34 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 34 F C 2.520 178.431 175.800 0.185 0.000 1.097 34 F CA 0.895 58.818 58.000 -0.128 0.000 1.264 34 F CB -0.443 38.072 39.000 -0.809 0.000 1.001 34 F HN 0.309 nan 8.300 nan 0.000 0.479 35 H N -0.406 118.783 119.070 0.198 0.000 2.353 35 H HA -0.236 4.320 4.556 -0.000 0.000 0.298 35 H C 1.834 177.390 175.328 0.381 0.000 1.103 35 H CA 2.256 58.424 56.048 0.200 0.000 1.293 35 H CB -0.267 29.388 29.762 -0.179 0.000 1.372 35 H HN 0.162 nan 8.280 nan 0.000 0.501 36 W N -1.074 120.404 121.300 0.296 0.000 2.640 36 W HA 0.048 4.708 4.660 -0.000 0.000 0.268 36 W C 1.048 177.539 176.519 -0.047 0.000 1.263 36 W CA 0.401 57.792 57.345 0.078 0.000 1.344 36 W CB -0.636 28.822 29.460 -0.004 0.000 1.093 36 W HN 0.300 nan 8.180 nan 0.000 0.603 37 Y N -1.037 119.523 120.300 0.434 0.000 2.445 37 Y HA 0.208 4.758 4.550 -0.000 0.000 0.247 37 Y C 1.025 177.085 175.900 0.267 0.000 1.129 37 Y CA -0.428 57.856 58.100 0.307 0.000 1.251 37 Y CB -0.181 38.439 38.460 0.267 0.000 1.176 37 Y HN -0.461 nan 8.280 nan 0.000 0.522 38 V N 3.489 123.667 119.914 0.439 0.000 2.788 38 V HA 0.099 4.219 4.120 -0.000 0.000 0.307 38 V C -0.071 176.247 176.094 0.373 0.000 1.069 38 V CA 0.192 62.710 62.300 0.364 0.000 1.173 38 V CB 0.339 32.392 31.823 0.382 0.000 0.925 38 V HN 0.446 nan 8.190 nan 0.000 0.492 39 K N 4.742 125.301 120.400 0.265 0.000 2.499 39 K HA 0.883 5.203 4.320 -0.000 0.000 0.277 39 K C -0.161 176.521 176.600 0.136 0.000 1.025 39 K CA -0.359 56.038 56.287 0.183 0.000 0.900 39 K CB 1.725 34.277 32.500 0.087 0.000 1.494 39 K HN 1.719 nan 8.250 nan 0.000 0.442 40 G N 0.245 109.078 108.800 0.055 0.000 2.710 40 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.668 40 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.668 40 G C -2.100 172.797 174.900 -0.005 0.000 1.320 40 G CA -0.363 44.754 45.100 0.028 0.000 0.860 40 G HN 0.484 nan 8.290 nan 0.000 0.538 41 P HA 0.012 nan 4.420 nan 0.000 0.230 41 P C 0.737 177.866 177.300 -0.285 0.000 1.158 41 P CA 1.218 64.199 63.100 -0.198 0.000 0.769 41 P CB -0.065 31.480 31.700 -0.259 0.000 0.807 42 H N -2.156 116.984 119.070 0.116 0.000 2.524 42 H HA 0.121 4.677 4.556 -0.000 0.000 0.280 42 H C 1.503 176.854 175.328 0.039 0.000 1.018 42 H CA -0.407 55.708 56.048 0.111 0.000 1.165 42 H CB -0.579 29.284 29.762 0.167 0.000 1.411 42 H HN 0.090 nan 8.280 nan 0.000 0.569 43 F N 1.607 121.516 119.950 -0.069 0.000 2.048 43 F HA -0.360 4.167 4.527 -0.000 0.000 0.296 43 F C 1.623 177.300 175.800 -0.206 0.000 1.109 43 F CA 1.716 59.585 58.000 -0.218 0.000 1.214 43 F CB -0.599 38.116 39.000 -0.476 0.000 0.963 43 F HN -0.035 nan 8.300 nan 0.000 0.491 44 F N 0.194 120.122 119.950 -0.037 0.000 2.113 44 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 44 F C 2.625 178.320 175.800 -0.175 0.000 1.103 44 F CA 1.863 59.788 58.000 -0.124 0.000 1.248 44 F CB -1.512 37.527 39.000 0.065 0.000 0.999 44 F HN -0.107 nan 8.300 nan 0.000 0.475 45 T N 0.612 115.203 114.554 0.062 0.000 2.708 45 T HA -0.151 4.198 4.350 -0.000 0.000 0.266 45 T C 2.180 176.737 174.700 -0.239 0.000 1.037 45 T CA 1.369 63.448 62.100 -0.035 0.000 1.146 45 T CB -0.487 68.407 68.868 0.044 0.000 0.865 45 T HN 0.150 nan 8.240 nan 0.000 0.435 46 L N -0.411 120.592 121.223 -0.366 0.000 2.162 46 L HA 0.039 4.378 4.340 -0.000 0.000 0.205 46 L C 2.518 178.848 176.870 -0.901 0.000 1.086 46 L CA 1.083 55.444 54.840 -0.798 0.000 0.778 46 L CB -0.535 41.059 42.059 -0.775 0.000 0.928 46 L HN 0.310 nan 8.230 nan 0.000 0.446 47 H N 0.787 119.435 119.070 -0.704 0.000 2.319 47 H HA -0.220 4.336 4.556 -0.000 0.000 0.297 47 H C 2.085 177.298 175.328 -0.191 0.000 1.097 47 H CA 2.264 58.008 56.048 -0.507 0.000 1.285 47 H CB 0.182 29.317 29.762 -1.044 0.000 1.368 47 H HN 0.315 nan 8.280 nan 0.000 0.495 48 E N -0.375 119.695 120.200 -0.218 0.000 2.072 48 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 48 E C 2.201 178.650 176.600 -0.251 0.000 0.985 48 E CA 1.062 57.349 56.400 -0.188 0.000 0.801 48 E CB 0.020 29.672 29.700 -0.079 0.000 0.750 48 E HN 0.240 nan 8.360 nan 0.000 0.452 49 K N 1.059 121.274 120.400 -0.308 0.000 2.063 49 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 49 K C 1.619 178.116 176.600 -0.172 0.000 1.048 49 K CA 1.485 57.610 56.287 -0.269 0.000 0.928 49 K CB -0.451 31.845 32.500 -0.339 0.000 0.713 49 K HN 0.145 nan 8.250 nan 0.000 0.442 50 F N 0.532 120.369 119.950 -0.189 0.000 2.216 50 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 50 F C 2.424 177.884 175.800 -0.566 0.000 1.085 50 F CA 0.982 58.856 58.000 -0.211 0.000 1.326 50 F CB -0.152 38.807 39.000 -0.068 0.000 1.027 50 F HN 0.286 nan 8.300 nan 0.000 0.497 51 E N 0.979 120.772 120.200 -0.678 0.000 2.072 51 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 51 E C 1.883 177.896 176.600 -0.978 0.000 0.985 51 E CA 1.276 56.753 56.400 -1.538 0.000 0.801 51 E CB -0.038 29.004 29.700 -1.096 0.000 0.750 51 E HN 0.463 nan 8.360 nan 0.000 0.452 52 E N 0.369 120.291 120.200 -0.463 0.000 2.077 52 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 52 E C 2.254 178.786 176.600 -0.113 0.000 0.989 52 E CA 1.096 57.357 56.400 -0.232 0.000 0.800 52 E CB -0.055 29.559 29.700 -0.144 0.000 0.746 52 E HN 0.345 nan 8.360 nan 0.000 0.452 53 L N 0.551 121.733 121.223 -0.067 0.000 2.093 53 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 53 L C 2.669 179.674 176.870 0.225 0.000 1.085 53 L CA 1.128 56.057 54.840 0.148 0.000 0.755 53 L CB -0.579 41.624 42.059 0.239 0.000 0.904 53 L HN 0.319 nan 8.230 nan 0.000 0.435 54 Y N -1.006 119.301 120.300 0.012 0.000 2.314 54 Y HA -0.083 4.466 4.550 -0.000 0.000 0.293 54 Y C 1.954 177.939 175.900 0.141 0.000 1.129 54 Y CA 0.285 58.378 58.100 -0.011 0.000 1.201 54 Y CB -1.178 37.031 38.460 -0.418 0.000 0.999 54 Y HN 0.075 nan 8.280 nan 0.000 0.541 55 D N 0.157 120.692 120.400 0.224 0.000 2.123 55 D HA -0.233 4.407 4.640 -0.000 0.000 0.196 55 D C 2.190 178.598 176.300 0.179 0.000 0.992 55 D CA 1.949 56.073 54.000 0.207 0.000 0.833 55 D CB -0.722 40.110 40.800 0.053 0.000 0.954 55 D HN 0.658 nan 8.370 nan 0.000 0.455 56 H N 0.463 119.585 119.070 0.087 0.000 2.387 56 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 56 H C 1.803 177.166 175.328 0.059 0.000 1.090 56 H CA 1.535 57.614 56.048 0.051 0.000 1.332 56 H CB 0.223 30.022 29.762 0.062 0.000 1.386 56 H HN 0.074 nan 8.280 nan 0.000 0.516 57 A N 1.350 124.235 122.820 0.110 0.000 1.898 57 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 57 A C 2.725 180.298 177.584 -0.019 0.000 1.181 57 A CA 1.603 53.746 52.037 0.176 0.000 0.620 57 A CB -1.076 18.220 19.000 0.493 0.000 0.819 57 A HN 0.577 nan 8.150 nan 0.000 0.442 58 A N -0.082 122.764 122.820 0.042 0.000 1.908 58 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 58 A C 1.898 179.375 177.584 -0.179 0.000 1.181 58 A CA 1.799 53.728 52.037 -0.181 0.000 0.627 58 A CB -0.567 18.361 19.000 -0.120 0.000 0.818 58 A HN 0.651 nan 8.150 nan 0.000 0.445 59 E N -0.931 119.173 120.200 -0.161 0.000 2.077 59 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 59 E C 2.077 178.498 176.600 -0.298 0.000 0.989 59 E CA 1.593 57.881 56.400 -0.187 0.000 0.800 59 E CB -0.285 29.328 29.700 -0.145 0.000 0.746 59 E HN 0.620 nan 8.360 nan 0.000 0.452 60 T N 0.725 114.984 114.554 -0.492 0.000 2.737 60 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 60 T C 2.116 176.534 174.700 -0.469 0.000 1.038 60 T CA 0.937 62.616 62.100 -0.701 0.000 1.144 60 T CB -0.268 67.738 68.868 -1.437 0.000 0.866 60 T HN -0.032 nan 8.240 nan 0.000 0.434 61 V N 1.999 121.733 119.914 -0.301 0.000 2.282 61 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 61 V C 2.466 178.494 176.094 -0.110 0.000 1.057 61 V CA 2.207 64.430 62.300 -0.129 0.000 1.032 61 V CB -0.608 31.165 31.823 -0.082 0.000 0.645 61 V HN 0.472 nan 8.190 nan 0.000 0.447 62 D N -0.629 119.695 120.400 -0.128 0.000 2.117 62 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 62 D C 2.212 178.452 176.300 -0.099 0.000 0.982 62 D CA 1.755 55.702 54.000 -0.088 0.000 0.828 62 D CB -0.160 40.590 40.800 -0.083 0.000 0.967 62 D HN 0.423 nan 8.370 nan 0.000 0.464 63 T N 0.109 114.571 114.554 -0.154 0.000 2.746 63 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 63 T C 2.114 176.729 174.700 -0.142 0.000 1.039 63 T CA 1.006 63.010 62.100 -0.160 0.000 1.142 63 T CB -0.215 68.519 68.868 -0.224 0.000 0.866 63 T HN 0.195 nan 8.240 nan 0.000 0.444 64 I N 1.186 121.660 120.570 -0.161 0.000 2.202 64 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 64 I C 2.925 179.043 176.117 0.003 0.000 1.091 64 I CA 1.047 62.302 61.300 -0.075 0.000 1.368 64 I CB -0.472 37.514 38.000 -0.023 0.000 1.058 64 I HN 0.186 nan 8.210 nan 0.000 0.410 65 A N 0.465 123.284 122.820 -0.002 0.000 1.902 65 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 65 A C 2.216 179.804 177.584 0.007 0.000 1.181 65 A CA 1.666 53.715 52.037 0.020 0.000 0.623 65 A CB -0.555 18.460 19.000 0.024 0.000 0.818 65 A HN 0.447 nan 8.150 nan 0.000 0.443 66 E N -1.040 119.152 120.200 -0.013 0.000 2.150 66 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 66 E C 2.255 178.851 176.600 -0.007 0.000 0.985 66 E CA 1.039 57.430 56.400 -0.014 0.000 0.814 66 E CB -0.123 29.561 29.700 -0.027 0.000 0.752 66 E HN 0.464 nan 8.360 nan 0.000 0.466 67 R N 1.515 122.011 120.500 -0.007 0.000 2.081 67 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 67 R C 2.183 178.504 176.300 0.036 0.000 1.131 67 R CA 0.927 57.035 56.100 0.014 0.000 0.960 67 R CB -0.705 29.607 30.300 0.020 0.000 0.856 67 R HN 0.174 nan 8.270 nan 0.000 0.436 68 L N -0.274 120.977 121.223 0.046 0.000 2.012 68 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 68 L C 1.664 178.551 176.870 0.029 0.000 1.073 68 L CA 1.191 56.061 54.840 0.050 0.000 0.748 68 L CB -0.318 41.773 42.059 0.054 0.000 0.891 68 L HN 0.274 nan 8.230 nan 0.000 0.431 69 L N -0.081 121.153 121.223 0.019 0.000 2.012 69 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 69 L C 2.883 179.759 176.870 0.010 0.000 1.073 69 L CA 2.142 56.988 54.840 0.010 0.000 0.748 69 L CB -1.831 40.231 42.059 0.004 0.000 0.891 69 L HN 0.278 nan 8.230 nan 0.000 0.431 70 A N 0.003 122.829 122.820 0.010 0.000 1.972 70 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 70 A C 2.005 179.596 177.584 0.013 0.000 1.169 70 A CA 1.628 53.670 52.037 0.008 0.000 0.635 70 A CB -0.733 18.270 19.000 0.006 0.000 0.810 70 A HN 0.582 nan 8.150 nan 0.000 0.446 71 I N -4.828 115.753 120.570 0.019 0.000 3.684 71 I HA 0.447 4.617 4.170 -0.000 0.000 0.304 71 I C 1.101 177.228 176.117 0.017 0.000 1.278 71 I CA 0.712 62.024 61.300 0.020 0.000 1.272 71 I CB -0.165 37.852 38.000 0.029 0.000 1.029 71 I HN 0.348 nan 8.210 nan 0.000 0.458 72 G N 0.978 109.786 108.800 0.014 0.000 2.144 72 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.218 72 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.218 72 G C 0.442 175.349 174.900 0.011 0.000 0.988 72 G CA -0.236 44.870 45.100 0.011 0.000 0.659 72 G HN 0.828 nan 8.290 nan 0.000 0.522 73 G N -1.225 107.584 108.800 0.015 0.000 2.537 73 G HA2 0.578 4.537 3.960 -0.000 0.000 0.297 73 G HA3 0.578 4.537 3.960 -0.000 0.000 0.297 73 G C -0.318 174.586 174.900 0.008 0.000 1.310 73 G CA -0.323 44.786 45.100 0.015 0.000 1.027 73 G HN 0.252 nan 8.290 nan 0.000 0.505 74 Q N 1.127 120.928 119.800 0.003 0.000 2.401 74 Q HA 0.276 4.616 4.340 -0.000 0.000 0.260 74 Q C -2.463 173.525 176.000 -0.021 0.000 1.034 74 Q CA -1.671 54.125 55.803 -0.010 0.000 0.737 74 Q CB 2.107 30.835 28.738 -0.016 0.000 1.227 74 Q HN 0.378 nan 8.270 nan 0.000 0.488 75 P HA -0.005 nan 4.420 nan 0.000 0.268 75 P C 0.315 177.578 177.300 -0.061 0.000 1.204 75 P CA -0.180 62.912 63.100 -0.013 0.000 0.768 75 P CB 0.683 32.393 31.700 0.017 0.000 0.842 76 V N -0.163 119.686 119.914 -0.108 0.000 2.963 76 V HA 0.512 4.632 4.120 -0.000 0.000 0.306 76 V C 0.785 176.766 176.094 -0.188 0.000 1.077 76 V CA 0.308 62.479 62.300 -0.215 0.000 1.124 76 V CB 0.159 31.761 31.823 -0.368 0.000 0.987 76 V HN 0.739 nan 8.190 nan 0.000 0.487 77 A N 2.401 124.980 122.820 -0.401 0.000 2.519 77 A HA 0.570 4.890 4.320 -0.000 0.000 0.236 77 A C 0.381 177.637 177.584 -0.547 0.000 0.875 77 A CA 0.349 52.157 52.037 -0.380 0.000 1.172 77 A CB -0.334 18.581 19.000 -0.141 0.000 1.211 77 A HN 1.617 nan 8.150 nan 0.000 0.454 78 T N -3.261 110.788 114.554 -0.841 0.000 2.896 78 T HA 0.510 4.860 4.350 -0.000 0.000 0.297 78 T C 1.123 175.294 174.700 -0.881 0.000 1.108 78 T CA 0.083 61.782 62.100 -0.667 0.000 1.004 78 T CB 1.214 69.873 68.868 -0.348 0.000 1.159 78 T HN 1.102 nan 8.240 nan 0.000 0.499 79 V N 0.040 119.695 119.914 -0.432 0.000 2.515 79 V HA -0.020 4.100 4.120 -0.000 0.000 0.250 79 V C 2.447 178.480 176.094 -0.102 0.000 1.058 79 V CA 1.834 64.039 62.300 -0.158 0.000 1.064 79 V CB -1.121 30.718 31.823 0.027 0.000 0.675 79 V HN 1.005 nan 8.190 nan 0.000 0.461 80 K N 0.554 120.878 120.400 -0.127 0.000 2.026 80 K HA -0.233 4.086 4.320 -0.000 0.000 0.208 80 K C 2.212 178.777 176.600 -0.059 0.000 1.048 80 K CA 2.219 58.465 56.287 -0.069 0.000 0.929 80 K CB -0.269 32.194 32.500 -0.063 0.000 0.713 80 K HN 0.680 nan 8.250 nan 0.000 0.439 81 E N -0.611 119.499 120.200 -0.149 0.000 2.072 81 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 81 E C 2.004 178.631 176.600 0.045 0.000 0.985 81 E CA 1.225 57.588 56.400 -0.063 0.000 0.801 81 E CB -0.136 29.422 29.700 -0.237 0.000 0.750 81 E HN 0.350 nan 8.360 nan 0.000 0.452 82 Y N 1.052 121.335 120.300 -0.028 0.000 2.128 82 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 82 Y C 2.683 178.616 175.900 0.054 0.000 1.154 82 Y CA 1.279 59.376 58.100 -0.004 0.000 1.149 82 Y CB -1.217 37.199 38.460 -0.073 0.000 0.976 82 Y HN 0.003 nan 8.280 nan 0.000 0.505 83 T N -0.051 114.611 114.554 0.181 0.000 2.684 83 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 83 T C 1.660 176.413 174.700 0.088 0.000 1.036 83 T CA 1.873 64.041 62.100 0.114 0.000 1.148 83 T CB -0.275 68.634 68.868 0.068 0.000 0.863 83 T HN 0.451 nan 8.240 nan 0.000 0.436 84 E N -0.206 120.046 120.200 0.087 0.000 2.208 84 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 84 E C 2.003 178.585 176.600 -0.030 0.000 0.988 84 E CA 0.695 57.107 56.400 0.021 0.000 0.828 84 E CB -0.021 29.679 29.700 0.000 0.000 0.763 84 E HN 0.627 nan 8.360 nan 0.000 0.478 85 H N -0.430 118.664 119.070 0.040 0.000 2.595 85 H HA 0.277 4.833 4.556 -0.000 0.000 0.265 85 H C 0.731 176.092 175.328 0.055 0.000 0.953 85 H CA 0.114 56.192 56.048 0.050 0.000 1.197 85 H CB 0.488 30.293 29.762 0.071 0.000 1.438 85 H HN 0.032 nan 8.280 nan 0.000 0.531 86 A N 1.112 124.036 122.820 0.173 0.000 2.406 86 A HA 0.141 4.461 4.320 -0.000 0.000 0.243 86 A C 1.365 178.973 177.584 0.040 0.000 1.082 86 A CA 0.358 52.456 52.037 0.101 0.000 0.786 86 A CB 0.287 19.337 19.000 0.084 0.000 1.029 86 A HN 0.394 nan 8.150 nan 0.000 0.495 87 S N 0.170 115.877 115.700 0.012 0.000 2.524 87 S HA 0.295 4.765 4.470 -0.000 0.000 0.215 87 S C 0.533 175.112 174.600 -0.036 0.000 0.986 87 S CA 0.386 58.575 58.200 -0.017 0.000 0.911 87 S CB -0.883 62.302 63.200 -0.026 0.000 0.805 87 S HN 0.890 nan 8.310 nan 0.000 0.501 88 I N -1.949 118.595 120.570 -0.044 0.000 3.264 88 I HA 0.802 4.972 4.170 -0.000 0.000 0.309 88 I C -0.514 175.576 176.117 -0.046 0.000 1.099 88 I CA -0.926 60.335 61.300 -0.066 0.000 0.989 88 I CB 1.858 39.788 38.000 -0.118 0.000 1.250 88 I HN -0.060 nan 8.210 nan 0.000 0.478 89 T N -0.174 114.345 114.554 -0.058 0.000 2.916 89 T HA 0.301 4.651 4.350 -0.000 0.000 0.292 89 T C -0.142 174.515 174.700 -0.072 0.000 1.055 89 T CA -0.360 61.715 62.100 -0.042 0.000 1.009 89 T CB 1.451 70.302 68.868 -0.028 0.000 1.118 89 T HN 0.849 nan 8.240 nan 0.000 0.497 90 D N 1.184 121.549 120.400 -0.059 0.000 2.339 90 D HA 0.187 4.827 4.640 -0.000 0.000 0.217 90 D C 1.029 177.273 176.300 -0.093 0.000 1.050 90 D CA -0.242 53.694 54.000 -0.107 0.000 0.856 90 D CB -0.389 40.358 40.800 -0.088 0.000 0.922 90 D HN 0.578 nan 8.370 nan 0.000 0.518 91 G N -0.895 107.876 108.800 -0.049 0.000 2.599 91 G HA2 0.534 4.494 3.960 -0.000 0.000 0.264 91 G HA3 0.534 4.494 3.960 -0.000 0.000 0.264 91 G C 0.250 175.138 174.900 -0.020 0.000 1.200 91 G CA 0.030 45.114 45.100 -0.028 0.000 0.896 91 G HN 0.574 nan 8.290 nan 0.000 0.536 92 G N -0.850 107.949 108.800 -0.001 0.000 2.345 92 G HA2 0.165 4.125 3.960 -0.000 0.000 0.310 92 G HA3 0.165 4.125 3.960 -0.000 0.000 0.310 92 G C -0.521 174.392 174.900 0.022 0.000 1.476 92 G CA -0.679 44.434 45.100 0.021 0.000 0.978 92 G HN 0.534 nan 8.290 nan 0.000 0.656 93 N N 0.113 118.824 118.700 0.019 0.000 2.338 93 N HA 0.179 4.918 4.740 -0.000 0.000 0.251 93 N C -0.256 175.255 175.510 0.001 0.000 1.199 93 N CA -0.086 52.965 53.050 0.001 0.000 0.879 93 N CB 1.103 39.586 38.487 -0.007 0.000 1.159 93 N HN 0.575 nan 8.380 nan 0.000 0.514 94 E N -0.084 120.130 120.200 0.023 0.000 2.465 94 E HA 0.048 4.398 4.350 -0.000 0.000 0.260 94 E C 0.752 177.330 176.600 -0.037 0.000 0.980 94 E CA 0.659 57.042 56.400 -0.028 0.000 0.927 94 E CB 0.894 30.533 29.700 -0.102 0.000 0.934 94 E HN 0.013 nan 8.360 nan 0.000 0.459 95 T N 0.299 114.830 114.554 -0.039 0.000 3.125 95 T HA 0.038 4.388 4.350 -0.000 0.000 0.252 95 T C 0.493 175.198 174.700 0.007 0.000 0.981 95 T CA 0.337 62.434 62.100 -0.005 0.000 1.069 95 T CB 0.266 69.138 68.868 0.006 0.000 1.091 95 T HN 0.538 nan 8.240 nan 0.000 0.460 96 S N 1.213 116.909 115.700 -0.006 0.000 2.617 96 S HA 0.654 5.124 4.470 -0.000 0.000 0.269 96 S C 1.679 176.280 174.600 0.001 0.000 1.292 96 S CA -0.083 58.129 58.200 0.019 0.000 1.010 96 S CB 1.306 64.523 63.200 0.027 0.000 0.944 96 S HN 0.334 nan 8.310 nan 0.000 0.536 97 A N 2.316 125.175 122.820 0.066 0.000 1.908 97 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 97 A C 2.385 179.995 177.584 0.043 0.000 1.181 97 A CA 2.137 54.222 52.037 0.080 0.000 0.627 97 A CB -1.600 17.513 19.000 0.188 0.000 0.818 97 A HN 0.853 nan 8.150 nan 0.000 0.445 98 S N -0.661 115.094 115.700 0.091 0.000 2.383 98 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 98 S C 1.857 176.455 174.600 -0.003 0.000 1.026 98 S CA 1.427 59.684 58.200 0.094 0.000 0.981 98 S CB -0.268 62.991 63.200 0.099 0.000 0.818 98 S HN 0.705 nan 8.310 nan 0.000 0.472 99 E N 0.860 121.033 120.200 -0.045 0.000 2.077 99 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 99 E C 2.093 178.563 176.600 -0.217 0.000 0.989 99 E CA 1.207 57.551 56.400 -0.093 0.000 0.800 99 E CB -0.193 29.458 29.700 -0.082 0.000 0.746 99 E HN 0.494 nan 8.360 nan 0.000 0.452 100 M N 0.111 119.471 119.600 -0.400 0.000 2.086 100 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 100 M C 2.419 178.442 176.300 -0.462 0.000 1.067 100 M CA 1.136 55.889 55.300 -0.912 0.000 1.116 100 M CB -0.223 31.664 32.600 -1.188 0.000 1.348 100 M HN 0.017 nan 8.290 nan 0.000 0.407 101 V N 0.213 120.014 119.914 -0.189 0.000 2.343 101 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 101 V C 2.359 178.446 176.094 -0.011 0.000 1.051 101 V CA 2.088 64.353 62.300 -0.059 0.000 1.036 101 V CB -0.770 30.979 31.823 -0.123 0.000 0.654 101 V HN 0.472 nan 8.190 nan 0.000 0.451 102 Q N 0.509 120.297 119.800 -0.020 0.000 2.124 102 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 102 Q C 2.104 178.110 176.000 0.010 0.000 0.977 102 Q CA 2.021 57.829 55.803 0.009 0.000 0.850 102 Q CB -0.538 28.203 28.738 0.007 0.000 0.901 102 Q HN 0.591 nan 8.270 nan 0.000 0.429 103 A N 0.306 123.121 122.820 -0.008 0.000 1.883 103 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 103 A C 2.091 179.693 177.584 0.030 0.000 1.186 103 A CA 1.574 53.635 52.037 0.039 0.000 0.624 103 A CB -0.869 18.210 19.000 0.132 0.000 0.822 103 A HN 0.466 nan 8.150 nan 0.000 0.444 104 L N -0.572 120.686 121.223 0.057 0.000 2.042 104 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 104 L C 2.542 179.446 176.870 0.057 0.000 1.076 104 L CA 1.223 56.057 54.840 -0.011 0.000 0.749 104 L CB -0.719 41.405 42.059 0.108 0.000 0.893 104 L HN 0.250 nan 8.230 nan 0.000 0.432 105 V N 0.288 120.274 119.914 0.120 0.000 2.332 105 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 105 V C 2.268 178.420 176.094 0.096 0.000 1.055 105 V CA 1.949 64.337 62.300 0.146 0.000 1.038 105 V CB -0.715 31.168 31.823 0.100 0.000 0.651 105 V HN 0.503 nan 8.190 nan 0.000 0.450 106 N N 0.351 119.075 118.700 0.040 0.000 2.084 106 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 106 N C 1.564 177.061 175.510 -0.020 0.000 1.030 106 N CA 1.701 54.758 53.050 0.013 0.000 0.849 106 N CB -0.520 37.966 38.487 -0.002 0.000 1.012 106 N HN 0.472 nan 8.380 nan 0.000 0.423 107 D N -0.334 120.011 120.400 -0.092 0.000 2.144 107 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 107 D C 1.743 177.941 176.300 -0.171 0.000 0.978 107 D CA 0.731 54.617 54.000 -0.189 0.000 0.833 107 D CB -0.270 40.330 40.800 -0.333 0.000 0.961 107 D HN 0.292 nan 8.370 nan 0.000 0.470 108 Y N 1.352 121.617 120.300 -0.059 0.000 2.263 108 Y HA -0.023 4.527 4.550 -0.000 0.000 0.292 108 Y C 2.298 178.202 175.900 0.008 0.000 1.130 108 Y CA 0.676 58.754 58.100 -0.037 0.000 1.179 108 Y CB -0.131 38.342 38.460 0.021 0.000 0.998 108 Y HN -0.101 nan 8.280 nan 0.000 0.532 109 K N -0.048 120.451 120.400 0.165 0.000 2.057 109 K HA -0.272 4.048 4.320 -0.000 0.000 0.207 109 K C 2.171 178.818 176.600 0.079 0.000 1.049 109 K CA 1.696 58.052 56.287 0.114 0.000 0.931 109 K CB -0.234 32.319 32.500 0.089 0.000 0.714 109 K HN 0.361 nan 8.250 nan 0.000 0.440 110 Q N 1.029 120.852 119.800 0.039 0.000 2.050 110 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 110 Q C 2.060 178.077 176.000 0.029 0.000 0.980 110 Q CA 1.461 57.271 55.803 0.013 0.000 0.840 110 Q CB -0.049 28.673 28.738 -0.027 0.000 0.898 110 Q HN 0.299 nan 8.270 nan 0.000 0.424 111 I N 0.045 120.628 120.570 0.021 0.000 2.226 111 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 111 I C 2.622 178.846 176.117 0.178 0.000 1.100 111 I CA 1.100 62.437 61.300 0.062 0.000 1.374 111 I CB -0.361 37.613 38.000 -0.044 0.000 1.057 111 I HN 0.236 nan 8.210 nan 0.000 0.413 112 S N 0.586 116.397 115.700 0.184 0.000 2.348 112 S HA -0.209 4.261 4.470 -0.000 0.000 0.221 112 S C 2.305 176.999 174.600 0.157 0.000 1.033 112 S CA 2.090 60.405 58.200 0.192 0.000 1.010 112 S CB -0.352 62.947 63.200 0.165 0.000 0.891 112 S HN 0.602 nan 8.310 nan 0.000 0.442 113 S N 1.044 116.814 115.700 0.116 0.000 2.383 113 S HA -0.102 4.367 4.470 -0.000 0.000 0.229 113 S C 1.705 176.374 174.600 0.114 0.000 1.030 113 S CA 1.314 59.574 58.200 0.100 0.000 1.002 113 S CB -0.671 62.568 63.200 0.064 0.000 0.829 113 S HN 0.677 nan 8.310 nan 0.000 0.467 114 E N 1.215 121.477 120.200 0.102 0.000 2.158 114 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 114 E C 2.177 178.862 176.600 0.142 0.000 0.982 114 E CA 0.911 57.371 56.400 0.099 0.000 0.823 114 E CB -0.148 29.583 29.700 0.051 0.000 0.766 114 E HN 0.538 nan 8.360 nan 0.000 0.468 115 S N 1.266 117.073 115.700 0.178 0.000 2.382 115 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 115 S C 1.729 176.418 174.600 0.148 0.000 1.027 115 S CA 1.069 59.393 58.200 0.206 0.000 0.991 115 S CB -0.076 63.389 63.200 0.440 0.000 0.823 115 S HN 0.183 nan 8.310 nan 0.000 0.469 116 K N 0.423 120.920 120.400 0.162 0.000 2.057 116 K HA -0.043 4.276 4.320 -0.000 0.000 0.207 116 K C 1.775 178.441 176.600 0.110 0.000 1.049 116 K CA 1.223 57.588 56.287 0.129 0.000 0.931 116 K CB -0.305 32.270 32.500 0.125 0.000 0.714 116 K HN 0.278 nan 8.250 nan 0.000 0.440 117 F N 1.391 121.337 119.950 -0.008 0.000 2.126 117 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 117 F C 1.933 177.689 175.800 -0.074 0.000 1.096 117 F CA 1.108 59.089 58.000 -0.031 0.000 1.255 117 F CB -0.147 38.837 39.000 -0.027 0.000 0.997 117 F HN -0.264 nan 8.300 nan 0.000 0.479 118 V N 0.696 120.602 119.914 -0.013 0.000 2.332 118 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 118 V C 2.420 178.388 176.094 -0.209 0.000 1.055 118 V CA 2.150 64.314 62.300 -0.227 0.000 1.038 118 V CB -0.683 30.738 31.823 -0.669 0.000 0.651 118 V HN 0.357 nan 8.190 nan 0.000 0.450 119 I N 0.661 121.164 120.570 -0.111 0.000 2.163 119 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 119 I C 2.613 178.674 176.117 -0.095 0.000 1.085 119 I CA 1.858 63.135 61.300 -0.038 0.000 1.347 119 I CB -0.972 37.044 38.000 0.027 0.000 1.044 119 I HN 0.427 nan 8.210 nan 0.000 0.408 120 G N 0.986 109.688 108.800 -0.165 0.000 2.446 120 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 120 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 120 G C 1.690 176.438 174.900 -0.254 0.000 1.168 120 G CA 0.589 45.555 45.100 -0.222 0.000 0.771 120 G HN 0.279 nan 8.290 nan 0.000 0.551 121 L N 0.605 121.628 121.223 -0.334 0.000 2.046 121 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 121 L C 3.420 180.213 176.870 -0.128 0.000 1.077 121 L CA 1.047 55.743 54.840 -0.239 0.000 0.747 121 L CB -0.473 41.452 42.059 -0.224 0.000 0.896 121 L HN 0.314 nan 8.230 nan 0.000 0.432 122 A N -0.113 122.644 122.820 -0.105 0.000 1.902 122 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 122 A C 2.182 179.744 177.584 -0.037 0.000 1.181 122 A CA 1.549 53.558 52.037 -0.047 0.000 0.623 122 A CB -0.420 18.574 19.000 -0.009 0.000 0.818 122 A HN 0.431 nan 8.150 nan 0.000 0.443 123 E N -0.866 119.305 120.200 -0.048 0.000 2.110 123 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 123 E C 1.987 178.563 176.600 -0.040 0.000 0.988 123 E CA 1.288 57.667 56.400 -0.036 0.000 0.804 123 E CB -0.072 29.605 29.700 -0.037 0.000 0.745 123 E HN 0.705 nan 8.360 nan 0.000 0.458 124 E N 1.213 121.377 120.200 -0.060 0.000 2.268 124 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 124 E C 1.256 177.833 176.600 -0.037 0.000 0.995 124 E CA 0.763 57.131 56.400 -0.053 0.000 0.836 124 E CB -0.080 29.574 29.700 -0.077 0.000 0.763 124 E HN 0.120 nan 8.360 nan 0.000 0.491 125 N N 0.235 118.914 118.700 -0.034 0.000 2.276 125 N HA -0.032 4.708 4.740 -0.000 0.000 0.212 125 N C -0.548 174.955 175.510 -0.011 0.000 1.127 125 N CA 0.119 53.158 53.050 -0.020 0.000 0.834 125 N CB 0.052 38.529 38.487 -0.016 0.000 1.014 125 N HN 0.139 nan 8.380 nan 0.000 0.491 126 Q N 0.688 120.480 119.800 -0.012 0.000 2.435 126 Q HA -0.199 4.141 4.340 -0.000 0.000 0.286 126 Q C -1.099 174.901 176.000 0.000 0.000 1.229 126 Q CA 0.684 56.483 55.803 -0.006 0.000 0.884 126 Q CB -1.307 27.428 28.738 -0.005 0.000 1.245 126 Q HN 0.363 nan 8.270 nan 0.000 0.488 127 D N 0.068 120.470 120.400 0.002 0.000 2.505 127 D HA 0.152 4.792 4.640 -0.000 0.000 0.242 127 D C 0.785 177.098 176.300 0.021 0.000 1.136 127 D CA -0.349 53.659 54.000 0.013 0.000 0.954 127 D CB 0.133 40.943 40.800 0.018 0.000 1.002 127 D HN 0.137 nan 8.370 nan 0.000 0.512 128 N N 1.561 120.272 118.700 0.018 0.000 2.270 128 N HA -0.118 4.622 4.740 -0.000 0.000 0.181 128 N C 1.534 177.064 175.510 0.034 0.000 1.016 128 N CA 0.763 53.827 53.050 0.023 0.000 0.870 128 N CB 0.271 38.767 38.487 0.015 0.000 0.979 128 N HN 0.417 nan 8.380 nan 0.000 0.431 129 A N 0.956 123.795 122.820 0.031 0.000 1.898 129 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 129 A C 2.404 180.022 177.584 0.057 0.000 1.181 129 A CA 1.603 53.659 52.037 0.032 0.000 0.620 129 A CB -0.882 18.130 19.000 0.021 0.000 0.819 129 A HN 0.201 nan 8.150 nan 0.000 0.442 130 T N 0.342 114.945 114.554 0.081 0.000 2.708 130 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 130 T C 2.270 177.113 174.700 0.238 0.000 1.037 130 T CA 1.592 63.786 62.100 0.156 0.000 1.146 130 T CB -0.511 68.443 68.868 0.144 0.000 0.865 130 T HN 0.596 nan 8.240 nan 0.000 0.435 131 A N 1.680 124.593 122.820 0.154 0.000 1.917 131 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 131 A C 2.092 179.772 177.584 0.161 0.000 1.182 131 A CA 2.340 54.471 52.037 0.156 0.000 0.633 131 A CB -0.987 18.056 19.000 0.073 0.000 0.819 131 A HN 0.549 nan 8.150 nan 0.000 0.448 132 D N -0.743 119.715 120.400 0.096 0.000 2.144 132 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 132 D C 1.776 178.093 176.300 0.028 0.000 0.984 132 D CA 1.331 55.364 54.000 0.056 0.000 0.834 132 D CB -0.180 40.637 40.800 0.028 0.000 0.955 132 D HN 0.279 nan 8.370 nan 0.000 0.465 133 L N -0.255 120.970 121.223 0.003 0.000 2.012 133 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 133 L C 1.787 178.506 176.870 -0.252 0.000 1.073 133 L CA 1.789 56.537 54.840 -0.153 0.000 0.748 133 L CB -1.457 40.472 42.059 -0.215 0.000 0.891 133 L HN 0.075 nan 8.230 nan 0.000 0.431 134 F N -0.959 119.009 119.950 0.029 0.000 2.234 134 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 134 F C 2.434 178.274 175.800 0.067 0.000 1.087 134 F CA 1.352 59.389 58.000 0.062 0.000 1.340 134 F CB -0.784 38.263 39.000 0.079 0.000 1.031 134 F HN -0.094 nan 8.300 nan 0.000 0.500 135 V N 0.012 120.031 119.914 0.174 0.000 2.287 135 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 135 V C 2.674 178.810 176.094 0.070 0.000 1.053 135 V CA 2.124 64.492 62.300 0.113 0.000 1.027 135 V CB -1.496 30.372 31.823 0.074 0.000 0.646 135 V HN 0.471 nan 8.190 nan 0.000 0.447 136 G N -0.554 108.261 108.800 0.026 0.000 2.418 136 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 136 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 136 G C 1.595 176.504 174.900 0.014 0.000 1.158 136 G CA 0.837 45.937 45.100 0.000 0.000 0.771 136 G HN 0.457 nan 8.290 nan 0.000 0.545 137 L N -0.032 121.194 121.223 0.005 0.000 2.083 137 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 137 L C 2.853 179.832 176.870 0.181 0.000 1.083 137 L CA 0.627 55.513 54.840 0.075 0.000 0.752 137 L CB -0.332 41.747 42.059 0.033 0.000 0.899 137 L HN 0.210 nan 8.230 nan 0.000 0.433 138 I N -0.107 120.569 120.570 0.177 0.000 2.163 138 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 138 I C 2.445 178.629 176.117 0.112 0.000 1.085 138 I CA 1.449 62.850 61.300 0.170 0.000 1.347 138 I CB -0.279 37.813 38.000 0.153 0.000 1.044 138 I HN 0.282 nan 8.210 nan 0.000 0.408 139 E N 0.309 120.554 120.200 0.074 0.000 2.058 139 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 139 E C 2.053 178.667 176.600 0.023 0.000 0.997 139 E CA 1.593 58.016 56.400 0.038 0.000 0.801 139 E CB -0.150 29.561 29.700 0.018 0.000 0.746 139 E HN 0.355 nan 8.360 nan 0.000 0.450 140 E N 0.780 120.991 120.200 0.018 0.000 2.072 140 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 140 E C 2.134 178.699 176.600 -0.058 0.000 0.985 140 E CA 1.188 57.560 56.400 -0.046 0.000 0.801 140 E CB -0.138 29.510 29.700 -0.086 0.000 0.750 140 E HN 0.225 nan 8.360 nan 0.000 0.452 141 V N -0.369 119.572 119.914 0.046 0.000 2.358 141 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 141 V C 1.768 177.830 176.094 -0.052 0.000 1.047 141 V CA 2.170 64.457 62.300 -0.021 0.000 1.035 141 V CB -0.528 31.432 31.823 0.229 0.000 0.658 141 V HN 0.223 nan 8.190 nan 0.000 0.452 142 E N 0.390 120.614 120.200 0.039 0.000 2.204 142 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 142 E C 2.187 178.839 176.600 0.086 0.000 0.989 142 E CA 1.285 57.724 56.400 0.066 0.000 0.824 142 E CB -0.168 29.577 29.700 0.075 0.000 0.756 142 E HN 0.742 nan 8.360 nan 0.000 0.477 143 K N 0.878 121.314 120.400 0.061 0.000 2.002 143 K HA -0.214 4.105 4.320 -0.000 0.000 0.209 143 K C 2.146 178.823 176.600 0.128 0.000 1.048 143 K CA 1.259 57.626 56.287 0.133 0.000 0.930 143 K CB 0.152 32.688 32.500 0.060 0.000 0.714 143 K HN -0.031 nan 8.250 nan 0.000 0.438 144 Q N 0.503 120.267 119.800 -0.061 0.000 2.084 144 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 144 Q C 2.314 178.264 176.000 -0.083 0.000 0.978 144 Q CA 1.214 56.921 55.803 -0.161 0.000 0.844 144 Q CB -0.503 27.959 28.738 -0.461 0.000 0.898 144 Q HN 0.213 nan 8.270 nan 0.000 0.426 145 V N 0.181 120.075 119.914 -0.033 0.000 2.282 145 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 145 V C 1.932 178.091 176.094 0.107 0.000 1.057 145 V CA 1.981 64.326 62.300 0.076 0.000 1.032 145 V CB -0.783 31.111 31.823 0.118 0.000 0.645 145 V HN 0.482 nan 8.190 nan 0.000 0.447 146 W N 0.445 121.744 121.300 -0.002 0.000 2.335 146 W HA -0.229 4.431 4.660 -0.000 0.000 0.311 146 W C 2.348 178.875 176.519 0.014 0.000 1.213 146 W CA 2.102 59.451 57.345 0.007 0.000 1.274 146 W CB -0.354 29.104 29.460 -0.003 0.000 1.148 146 W HN 0.173 nan 8.180 nan 0.000 0.498 147 M N -0.034 119.295 119.600 -0.452 0.000 2.099 147 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 147 M C 2.219 178.310 176.300 -0.348 0.000 1.067 147 M CA 1.813 56.722 55.300 -0.651 0.000 1.124 147 M CB -0.924 31.463 32.600 -0.354 0.000 1.353 147 M HN 0.034 nan 8.290 nan 0.000 0.410 148 L N -0.747 120.381 121.223 -0.160 0.000 2.093 148 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 148 L C 2.568 179.433 176.870 -0.009 0.000 1.085 148 L CA 0.884 55.691 54.840 -0.055 0.000 0.755 148 L CB -0.610 41.464 42.059 0.025 0.000 0.904 148 L HN 0.244 nan 8.230 nan 0.000 0.435 149 S N -0.692 114.988 115.700 -0.035 0.000 2.383 149 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 149 S C 2.216 176.785 174.600 -0.052 0.000 1.026 149 S CA 1.394 59.590 58.200 -0.006 0.000 0.981 149 S CB -0.117 63.102 63.200 0.032 0.000 0.818 149 S HN 0.350 nan 8.310 nan 0.000 0.472 150 S N 0.650 116.235 115.700 -0.191 0.000 2.368 150 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 150 S C 1.593 176.121 174.600 -0.120 0.000 1.030 150 S CA 1.233 59.308 58.200 -0.209 0.000 0.999 150 S CB -0.548 62.385 63.200 -0.445 0.000 0.844 150 S HN 0.669 nan 8.310 nan 0.000 0.459 151 Y N 2.064 122.236 120.300 -0.214 0.000 2.151 151 Y HA -0.132 4.418 4.550 -0.000 0.000 0.284 151 Y C 1.640 177.457 175.900 -0.138 0.000 1.166 151 Y CA 1.441 59.433 58.100 -0.179 0.000 1.163 151 Y CB -0.267 38.088 38.460 -0.175 0.000 0.974 151 Y HN 0.153 nan 8.280 nan 0.000 0.511 152 L N 0.195 121.456 121.223 0.062 0.000 2.599 152 L HA 0.161 4.501 4.340 -0.000 0.000 0.230 152 L C 1.394 178.233 176.870 -0.052 0.000 1.141 152 L CA 0.028 54.877 54.840 0.015 0.000 0.877 152 L CB -0.722 41.388 42.059 0.086 0.000 1.009 152 L HN 0.259 nan 8.230 nan 0.000 0.447 153 G N 0.000 108.754 108.800 -0.077 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925