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 1xiq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEKSFIMIKP DGVQRGLVGT IIKRFEKKGY KLIAIKMLNP TEEILKEHYK DATA SEQUENCE ELSDQPFFKN LVAYISKGPV VAMVWEGVDM VKQGRKLIGE TNPLTSNTGT DATA SEQUENCE IRGDFCLEVS KNVIHGSDSV ASANKEINIW FKAEELTQWK HHMKEWICS 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 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 E N 1.967 122.188 120.200 0.035 0.000 2.366 2 E HA 0.165 4.505 4.350 -0.016 0.000 0.266 2 E C -0.991 175.621 176.600 0.022 0.000 1.015 2 E CA 0.479 56.897 56.400 0.031 0.000 0.906 2 E CB 0.758 30.480 29.700 0.036 0.000 0.979 2 E HN 0.332 nan 8.360 nan 0.000 0.443 3 K N 2.476 122.893 120.400 0.028 0.000 2.207 3 K HA 0.400 4.710 4.320 -0.016 0.000 0.255 3 K C -0.866 175.769 176.600 0.058 0.000 0.941 3 K CA -0.754 55.554 56.287 0.036 0.000 0.825 3 K CB 2.112 34.636 32.500 0.040 0.000 1.119 3 K HN 0.291 nan 8.250 nan 0.000 0.430 4 S N 1.626 117.371 115.700 0.075 0.000 2.570 4 S HA 0.529 4.989 4.470 -0.016 0.000 0.286 4 S C -1.718 173.002 174.600 0.201 0.000 1.099 4 S CA -0.765 57.505 58.200 0.116 0.000 0.913 4 S CB 0.637 63.867 63.200 0.051 0.000 1.085 4 S HN 0.476 nan 8.310 nan 0.000 0.480 5 F N 4.083 124.076 119.950 0.071 0.000 2.391 5 F HA 0.687 5.205 4.527 -0.014 0.000 0.359 5 F C -1.000 174.835 175.800 0.058 0.000 1.122 5 F CA -0.793 57.261 58.000 0.090 0.000 1.120 5 F CB 0.295 39.381 39.000 0.144 0.000 1.142 5 F HN 0.428 nan 8.300 nan 0.000 0.483 6 I N 7.487 127.765 120.570 -0.487 0.000 2.406 6 I HA 0.424 4.585 4.170 -0.016 0.000 0.290 6 I C -0.653 175.049 176.117 -0.691 0.000 0.999 6 I CA -0.412 60.587 61.300 -0.500 0.000 1.124 6 I CB 1.818 39.601 38.000 -0.361 0.000 1.289 6 I HN 0.686 nan 8.210 nan 0.000 0.441 7 M N 7.656 126.908 119.600 -0.579 0.000 2.151 7 M HA 0.551 5.021 4.480 -0.016 0.000 0.290 7 M C -1.651 174.514 176.300 -0.224 0.000 0.965 7 M CA -0.640 54.347 55.300 -0.523 0.000 0.930 7 M CB 1.115 33.279 32.600 -0.727 0.000 1.560 7 M HN 0.330 nan 8.290 nan 0.000 0.438 8 I N 5.525 125.997 120.570 -0.163 0.000 2.421 8 I HA 0.184 4.345 4.170 -0.016 0.000 0.291 8 I C 0.218 176.299 176.117 -0.060 0.000 1.089 8 I CA 0.310 61.560 61.300 -0.082 0.000 1.354 8 I CB 0.538 38.501 38.000 -0.063 0.000 1.413 8 I HN 0.652 nan 8.210 nan 0.000 0.513 9 K N 7.809 128.196 120.400 -0.021 0.000 2.187 9 K HA 0.125 4.435 4.320 -0.016 0.000 0.247 9 K C -1.398 175.209 176.600 0.012 0.000 1.019 9 K CA -0.868 55.425 56.287 0.010 0.000 0.893 9 K CB -0.104 32.424 32.500 0.046 0.000 1.025 9 K HN 0.239 nan 8.250 nan 0.000 0.500 10 P HA -0.263 nan 4.420 nan 0.000 0.216 10 P C 0.540 177.856 177.300 0.027 0.000 1.157 10 P CA 1.627 64.750 63.100 0.039 0.000 0.880 10 P CB -0.006 31.739 31.700 0.076 0.000 0.791 11 D N -1.151 119.263 120.400 0.022 0.000 2.218 11 D HA -0.103 4.528 4.640 -0.016 0.000 0.204 11 D C 2.133 178.426 176.300 -0.012 0.000 0.976 11 D CA 1.576 55.579 54.000 0.006 0.000 0.853 11 D CB -1.359 39.435 40.800 -0.011 0.000 0.939 11 D HN 0.175 nan 8.370 nan 0.000 0.481 12 G N 1.046 109.835 108.800 -0.018 0.000 2.402 12 G HA2 -0.170 3.781 3.960 -0.016 0.000 0.216 12 G HA3 -0.170 3.781 3.960 -0.016 0.000 0.216 12 G C 1.899 176.768 174.900 -0.052 0.000 1.162 12 G CA 0.981 46.051 45.100 -0.049 0.000 0.777 12 G HN 0.304 nan 8.290 nan 0.000 0.539 13 V N 0.520 120.417 119.914 -0.028 0.000 2.453 13 V HA -0.146 3.964 4.120 -0.016 0.000 0.247 13 V C 2.889 178.972 176.094 -0.018 0.000 1.048 13 V CA 1.613 63.900 62.300 -0.023 0.000 1.049 13 V CB -0.276 31.541 31.823 -0.010 0.000 0.672 13 V HN 0.354 nan 8.190 nan 0.000 0.457 14 Q N -0.004 119.791 119.800 -0.008 0.000 2.167 14 Q HA -0.150 4.181 4.340 -0.016 0.000 0.202 14 Q C 2.266 178.260 176.000 -0.009 0.000 0.970 14 Q CA 1.151 56.954 55.803 -0.000 0.000 0.855 14 Q CB -0.156 28.591 28.738 0.015 0.000 0.911 14 Q HN 0.491 nan 8.270 nan 0.000 0.438 15 R N -0.224 120.262 120.500 -0.023 0.000 2.310 15 R HA 0.061 4.392 4.340 -0.016 0.000 0.202 15 R C 0.398 176.668 176.300 -0.050 0.000 0.933 15 R CA 0.589 56.671 56.100 -0.030 0.000 1.054 15 R CB 0.102 30.381 30.300 -0.034 0.000 0.985 15 R HN 0.348 nan 8.270 nan 0.000 0.489 16 G N 0.893 109.662 108.800 -0.052 0.000 2.298 16 G HA2 -0.234 3.717 3.960 -0.016 0.000 0.287 16 G HA3 -0.234 3.717 3.960 -0.016 0.000 0.287 16 G C 0.127 174.968 174.900 -0.097 0.000 1.075 16 G CA 0.174 45.241 45.100 -0.055 0.000 0.960 16 G HN 0.346 nan 8.290 nan 0.000 0.502 17 L N -0.396 120.743 121.223 -0.141 0.000 2.728 17 L HA 0.168 4.498 4.340 -0.016 0.000 0.238 17 L C 2.429 179.208 176.870 -0.151 0.000 1.143 17 L CA -0.173 54.526 54.840 -0.236 0.000 0.937 17 L CB 0.388 42.189 42.059 -0.430 0.000 1.225 17 L HN 0.231 nan 8.230 nan 0.000 0.507 18 V N 0.417 120.283 119.914 -0.080 0.000 2.233 18 V HA -0.230 3.880 4.120 -0.016 0.000 0.247 18 V C 2.635 178.727 176.094 -0.004 0.000 1.050 18 V CA 2.324 64.603 62.300 -0.036 0.000 1.010 18 V CB -1.347 30.462 31.823 -0.022 0.000 0.637 18 V HN 0.559 nan 8.190 nan 0.000 0.444 19 G N -0.678 108.120 108.800 -0.003 0.000 2.553 19 G HA2 -0.331 3.620 3.960 -0.016 0.000 0.218 19 G HA3 -0.331 3.620 3.960 -0.016 0.000 0.218 19 G C 1.718 176.641 174.900 0.039 0.000 1.195 19 G CA 1.853 46.967 45.100 0.024 0.000 0.779 19 G HN 0.434 nan 8.290 nan 0.000 0.577 20 T N 0.967 115.521 114.554 0.000 0.000 2.684 20 T HA -0.106 4.235 4.350 -0.016 0.000 0.267 20 T C 2.446 177.181 174.700 0.058 0.000 1.036 20 T CA 1.283 63.395 62.100 0.020 0.000 1.148 20 T CB -0.227 68.624 68.868 -0.030 0.000 0.863 20 T HN 0.255 nan 8.240 nan 0.000 0.436 21 I N 0.410 120.993 120.570 0.022 0.000 2.127 21 I HA -0.173 3.988 4.170 -0.016 0.000 0.241 21 I C 2.173 178.425 176.117 0.224 0.000 1.075 21 I CA 1.369 62.739 61.300 0.116 0.000 1.334 21 I CB -0.342 37.693 38.000 0.058 0.000 1.040 21 I HN 0.255 nan 8.210 nan 0.000 0.405 22 I N 0.432 121.123 120.570 0.201 0.000 2.127 22 I HA -0.355 3.805 4.170 -0.016 0.000 0.241 22 I C 2.589 178.888 176.117 0.304 0.000 1.075 22 I CA 1.553 63.051 61.300 0.331 0.000 1.334 22 I CB -0.449 37.725 38.000 0.291 0.000 1.040 22 I HN 0.174 nan 8.210 nan 0.000 0.405 23 K N 0.999 121.518 120.400 0.199 0.000 2.074 23 K HA -0.256 4.054 4.320 -0.016 0.000 0.209 23 K C 2.329 179.005 176.600 0.126 0.000 1.048 23 K CA 1.599 57.981 56.287 0.157 0.000 0.926 23 K CB -0.105 32.461 32.500 0.110 0.000 0.713 23 K HN 0.081 nan 8.250 nan 0.000 0.444 24 R N -0.823 119.744 120.500 0.111 0.000 2.081 24 R HA -0.112 4.219 4.340 -0.016 0.000 0.235 24 R C 1.986 178.231 176.300 -0.092 0.000 1.131 24 R CA 1.814 57.923 56.100 0.014 0.000 0.960 24 R CB -0.209 30.099 30.300 0.013 0.000 0.856 24 R HN 0.184 nan 8.270 nan 0.000 0.436 25 F N 0.621 120.438 119.950 -0.221 0.000 2.206 25 F HA -0.038 4.479 4.527 -0.016 0.000 0.298 25 F C 2.176 177.857 175.800 -0.198 0.000 1.090 25 F CA 1.206 58.928 58.000 -0.464 0.000 1.323 25 F CB -0.014 38.115 39.000 -1.450 0.000 1.028 25 F HN 0.071 nan 8.300 nan 0.000 0.492 26 E N 0.031 120.356 120.200 0.208 0.000 2.077 26 E HA -0.184 4.156 4.350 -0.016 0.000 0.193 26 E C 2.038 178.747 176.600 0.182 0.000 0.989 26 E CA 0.873 57.465 56.400 0.320 0.000 0.800 26 E CB -0.127 29.768 29.700 0.325 0.000 0.746 26 E HN 0.258 nan 8.360 nan 0.000 0.452 27 K N 0.924 121.381 120.400 0.095 0.000 2.288 27 K HA -0.111 4.200 4.320 -0.016 0.000 0.201 27 K C 1.947 178.536 176.600 -0.019 0.000 1.048 27 K CA 0.627 56.941 56.287 0.044 0.000 0.956 27 K CB -0.005 32.510 32.500 0.026 0.000 0.746 27 K HN -0.063 nan 8.250 nan 0.000 0.461 28 K N 0.049 120.401 120.400 -0.079 0.000 2.439 28 K HA -0.078 4.232 4.320 -0.016 0.000 0.197 28 K C 0.758 177.200 176.600 -0.264 0.000 1.041 28 K CA 1.119 57.284 56.287 -0.203 0.000 0.970 28 K CB 0.158 32.478 32.500 -0.300 0.000 0.773 28 K HN 0.223 nan 8.250 nan 0.000 0.479 29 G N -0.918 107.832 108.800 -0.084 0.000 2.138 29 G HA2 -0.222 3.729 3.960 -0.016 0.000 0.193 29 G HA3 -0.222 3.729 3.960 -0.016 0.000 0.193 29 G C -0.612 174.352 174.900 0.106 0.000 0.998 29 G CA -0.118 44.990 45.100 0.013 0.000 0.668 29 G HN 0.156 nan 8.290 nan 0.000 0.516 30 Y N 0.156 120.596 120.300 0.234 0.000 2.374 30 Y HA 0.640 5.180 4.550 -0.017 0.000 0.322 30 Y C 0.777 176.922 175.900 0.408 0.000 1.275 30 Y CA -1.192 57.088 58.100 0.301 0.000 1.307 30 Y CB 1.132 39.762 38.460 0.284 0.000 1.282 30 Y HN 0.123 nan 8.280 nan 0.000 0.509 31 K N 2.651 123.388 120.400 0.561 0.000 2.367 31 K HA 0.415 4.725 4.320 -0.016 0.000 0.263 31 K C -1.518 175.230 176.600 0.246 0.000 1.000 31 K CA -0.766 55.666 56.287 0.241 0.000 0.891 31 K CB 0.564 32.980 32.500 -0.140 0.000 1.117 31 K HN 0.596 nan 8.250 nan 0.000 0.443 32 L N 6.972 128.246 121.223 0.085 0.000 2.418 32 L HA 0.209 4.539 4.340 -0.016 0.000 0.274 32 L C 0.366 177.213 176.870 -0.038 0.000 1.135 32 L CA 0.547 55.074 54.840 -0.523 0.000 0.870 32 L CB 0.472 41.991 42.059 -0.900 0.000 1.154 32 L HN 0.824 nan 8.230 nan 0.000 0.462 33 I N 2.244 122.722 120.570 -0.153 0.000 4.288 33 I HA 0.666 4.826 4.170 -0.016 0.000 0.331 33 I C 0.403 176.416 176.117 -0.174 0.000 1.322 33 I CA 0.046 61.360 61.300 0.023 0.000 1.149 33 I CB 0.313 38.322 38.000 0.016 0.000 1.112 33 I HN 0.560 nan 8.210 nan 0.000 0.403 34 A N 1.535 124.128 122.820 -0.378 0.000 2.517 34 A HA 0.837 5.147 4.320 -0.016 0.000 0.297 34 A C -1.435 175.856 177.584 -0.489 0.000 1.050 34 A CA -0.363 51.377 52.037 -0.496 0.000 0.694 34 A CB 1.740 20.225 19.000 -0.858 0.000 1.277 34 A HN 0.293 nan 8.150 nan 0.000 0.400 35 I N 1.792 122.219 120.570 -0.239 0.000 2.722 35 I HA 0.667 4.827 4.170 -0.016 0.000 0.292 35 I C -1.303 174.904 176.117 0.150 0.000 1.267 35 I CA -0.356 60.913 61.300 -0.051 0.000 1.036 35 I CB 1.887 39.797 38.000 -0.150 0.000 1.281 35 I HN 0.818 nan 8.210 nan 0.000 0.423 36 K N 7.825 128.376 120.400 0.251 0.000 2.562 36 K HA 0.419 4.730 4.320 -0.016 0.000 0.267 36 K C -2.323 174.346 176.600 0.114 0.000 0.938 36 K CA -0.873 55.531 56.287 0.194 0.000 0.840 36 K CB 2.345 35.009 32.500 0.273 0.000 1.390 36 K HN 0.734 nan 8.250 nan 0.000 0.428 37 M N 5.712 125.352 119.600 0.066 0.000 2.268 37 M HA 0.486 4.956 4.480 -0.016 0.000 0.344 37 M C -1.403 174.923 176.300 0.042 0.000 1.106 37 M CA -0.883 54.444 55.300 0.045 0.000 1.010 37 M CB 0.968 33.583 32.600 0.025 0.000 1.649 37 M HN 0.719 nan 8.290 nan 0.000 0.443 38 L N 2.492 123.746 121.223 0.052 0.000 2.540 38 L HA 0.610 4.941 4.340 -0.016 0.000 0.256 38 L C -1.656 175.245 176.870 0.052 0.000 1.001 38 L CA -0.941 53.925 54.840 0.044 0.000 0.843 38 L CB 2.343 44.427 42.059 0.043 0.000 1.436 38 L HN 0.617 nan 8.230 nan 0.000 0.410 39 N N 2.821 121.537 118.700 0.027 0.000 2.462 39 N HA 0.356 5.087 4.740 -0.016 0.000 0.242 39 N C -2.461 173.057 175.510 0.012 0.000 1.010 39 N CA -1.268 51.796 53.050 0.024 0.000 0.939 39 N CB 1.102 39.591 38.487 0.003 0.000 1.127 39 N HN 0.534 nan 8.380 nan 0.000 0.509 40 P HA 0.050 nan 4.420 nan 0.000 0.271 40 P C -0.163 177.095 177.300 -0.069 0.000 1.220 40 P CA -0.077 63.016 63.100 -0.012 0.000 0.768 40 P CB 0.654 32.429 31.700 0.124 0.000 0.848 41 T N 1.655 116.126 114.554 -0.138 0.000 2.900 41 T HA -0.015 4.325 4.350 -0.016 0.000 0.307 41 T C 1.434 176.072 174.700 -0.104 0.000 1.065 41 T CA -0.314 61.715 62.100 -0.117 0.000 1.105 41 T CB 0.852 69.637 68.868 -0.138 0.000 0.979 41 T HN 0.482 nan 8.240 nan 0.000 0.544 42 E N 0.828 120.985 120.200 -0.071 0.000 2.049 42 E HA -0.244 4.097 4.350 -0.016 0.000 0.198 42 E C 2.004 178.569 176.600 -0.059 0.000 1.007 42 E CA 1.610 57.978 56.400 -0.053 0.000 0.809 42 E CB 0.001 29.678 29.700 -0.040 0.000 0.749 42 E HN 0.739 nan 8.360 nan 0.000 0.450 43 E N 0.382 120.538 120.200 -0.074 0.000 2.085 43 E HA -0.181 4.160 4.350 -0.016 0.000 0.194 43 E C 2.024 178.548 176.600 -0.126 0.000 0.994 43 E CA 1.430 57.783 56.400 -0.079 0.000 0.801 43 E CB -0.125 29.525 29.700 -0.082 0.000 0.743 43 E HN 0.329 nan 8.360 nan 0.000 0.453 44 I N -0.112 120.334 120.570 -0.206 0.000 2.286 44 I HA -0.217 3.944 4.170 -0.016 0.000 0.245 44 I C 2.356 178.284 176.117 -0.313 0.000 1.104 44 I CA 0.672 61.757 61.300 -0.359 0.000 1.397 44 I CB -0.200 37.463 38.000 -0.562 0.000 1.072 44 I HN 0.153 nan 8.210 nan 0.000 0.417 45 L N 0.580 121.695 121.223 -0.181 0.000 2.093 45 L HA -0.182 4.148 4.340 -0.016 0.000 0.208 45 L C 2.665 179.597 176.870 0.104 0.000 1.085 45 L CA 1.316 56.148 54.840 -0.012 0.000 0.755 45 L CB -0.295 41.786 42.059 0.037 0.000 0.904 45 L HN 0.155 nan 8.230 nan 0.000 0.435 46 K N -0.323 120.118 120.400 0.069 0.000 2.097 46 K HA -0.224 4.087 4.320 -0.016 0.000 0.205 46 K C 1.890 178.608 176.600 0.197 0.000 1.050 46 K CA 1.262 57.648 56.287 0.165 0.000 0.938 46 K CB -0.054 32.528 32.500 0.137 0.000 0.718 46 K HN 0.383 nan 8.250 nan 0.000 0.442 47 E N -0.240 120.013 120.200 0.087 0.000 2.274 47 E HA -0.178 4.162 4.350 -0.016 0.000 0.194 47 E C 1.870 178.511 176.600 0.069 0.000 0.996 47 E CA 0.544 56.979 56.400 0.059 0.000 0.840 47 E CB 0.058 29.750 29.700 -0.013 0.000 0.772 47 E HN 0.297 nan 8.360 nan 0.000 0.491 48 H N -0.938 118.112 119.070 -0.032 0.000 2.326 48 H HA -0.135 4.411 4.556 -0.017 0.000 0.301 48 H C 0.397 175.642 175.328 -0.140 0.000 1.081 48 H CA 1.662 57.651 56.048 -0.098 0.000 1.334 48 H CB 0.058 29.754 29.762 -0.110 0.000 1.385 48 H HN 0.128 nan 8.280 nan 0.000 0.504 49 Y N 0.773 121.173 120.300 0.168 0.000 2.746 49 Y HA 0.224 4.764 4.550 -0.016 0.000 0.312 49 Y C 1.788 177.844 175.900 0.261 0.000 1.117 49 Y CA -0.425 57.779 58.100 0.175 0.000 1.324 49 Y CB 0.076 38.702 38.460 0.276 0.000 1.173 49 Y HN 0.144 nan 8.280 nan 0.000 0.529 50 K N 0.641 121.184 120.400 0.239 0.000 2.063 50 K HA -0.203 4.107 4.320 -0.016 0.000 0.208 50 K C 1.640 178.276 176.600 0.060 0.000 1.048 50 K CA 1.384 57.756 56.287 0.142 0.000 0.928 50 K CB 0.152 32.697 32.500 0.075 0.000 0.713 50 K HN 0.450 nan 8.250 nan 0.000 0.442 51 E N 0.252 120.493 120.200 0.070 0.000 2.338 51 E HA -0.106 4.234 4.350 -0.016 0.000 0.197 51 E C 0.839 177.469 176.600 0.050 0.000 1.007 51 E CA 0.479 56.905 56.400 0.043 0.000 0.849 51 E CB 0.151 29.881 29.700 0.049 0.000 0.774 51 E HN 0.219 nan 8.360 nan 0.000 0.506 52 L N 0.397 121.691 121.223 0.119 0.000 2.851 52 L HA 0.093 4.424 4.340 -0.016 0.000 0.237 52 L C 1.647 178.517 176.870 -0.000 0.000 1.257 52 L CA -0.144 54.774 54.840 0.131 0.000 1.061 52 L CB 0.556 42.766 42.059 0.252 0.000 1.372 52 L HN -0.082 nan 8.230 nan 0.000 0.493 53 S N -0.648 114.894 115.700 -0.263 0.000 2.362 53 S HA -0.061 4.399 4.470 -0.016 0.000 0.221 53 S C 1.066 175.467 174.600 -0.332 0.000 1.032 53 S CA 0.712 58.498 58.200 -0.688 0.000 0.973 53 S CB 0.051 62.887 63.200 -0.607 0.000 0.849 53 S HN 0.440 nan 8.310 nan 0.000 0.465 54 D N 2.492 122.796 120.400 -0.161 0.000 2.948 54 D HA 0.085 4.716 4.640 -0.016 0.000 0.241 54 D C -0.104 176.180 176.300 -0.027 0.000 1.198 54 D CA 0.535 54.489 54.000 -0.077 0.000 0.926 54 D CB -0.005 40.766 40.800 -0.049 0.000 1.151 54 D HN 0.325 nan 8.370 nan 0.000 0.441 55 Q N -0.527 119.269 119.800 -0.006 0.000 2.359 55 Q HA 0.221 4.551 4.340 -0.016 0.000 0.274 55 Q C -1.788 174.270 176.000 0.097 0.000 1.074 55 Q CA -1.556 54.281 55.803 0.057 0.000 0.810 55 Q CB 2.482 31.280 28.738 0.099 0.000 1.342 55 Q HN -0.080 nan 8.270 nan 0.000 0.427 56 P HA -0.088 nan 4.420 nan 0.000 0.215 56 P C 0.076 177.476 177.300 0.166 0.000 1.157 56 P CA 1.202 64.328 63.100 0.043 0.000 0.874 56 P CB 0.190 31.844 31.700 -0.077 0.000 0.790 57 F N -0.646 119.349 119.950 0.075 0.000 2.384 57 F HA 0.243 4.759 4.527 -0.018 0.000 0.359 57 F C 0.955 176.823 175.800 0.112 0.000 1.143 57 F CA -1.279 56.761 58.000 0.068 0.000 1.216 57 F CB -0.620 38.395 39.000 0.024 0.000 1.512 57 F HN -0.141 nan 8.300 nan 0.000 0.573 58 F N 1.643 121.697 119.950 0.175 0.000 2.640 58 F HA 0.210 4.727 4.527 -0.016 0.000 0.285 58 F C 1.915 177.740 175.800 0.042 0.000 1.031 58 F CA 0.610 58.650 58.000 0.067 0.000 1.240 58 F CB 0.103 39.147 39.000 0.072 0.000 1.011 58 F HN 0.056 nan 8.300 nan 0.000 0.656 59 K N 0.647 121.044 120.400 -0.004 0.000 2.137 59 K HA -0.002 4.309 4.320 -0.016 0.000 0.202 59 K C 1.129 177.644 176.600 -0.143 0.000 1.052 59 K CA 1.197 57.412 56.287 -0.121 0.000 0.961 59 K CB -0.164 32.365 32.500 0.049 0.000 0.741 59 K HN 0.303 nan 8.250 nan 0.000 0.452 60 N N 0.660 119.292 118.700 -0.113 0.000 2.354 60 N HA -0.074 4.657 4.740 -0.016 0.000 0.179 60 N C 1.451 176.825 175.510 -0.227 0.000 1.021 60 N CA 0.403 53.347 53.050 -0.177 0.000 0.887 60 N CB 0.051 38.365 38.487 -0.288 0.000 0.974 60 N HN 0.002 nan 8.380 nan 0.000 0.437 61 L N 0.421 121.473 121.223 -0.286 0.000 2.109 61 L HA 0.017 4.347 4.340 -0.016 0.000 0.207 61 L C 1.743 178.536 176.870 -0.128 0.000 1.086 61 L CA 1.002 55.705 54.840 -0.230 0.000 0.760 61 L CB -0.908 40.965 42.059 -0.310 0.000 0.910 61 L HN 0.061 nan 8.230 nan 0.000 0.437 62 V N -0.157 119.655 119.914 -0.170 0.000 2.720 62 V HA -0.193 3.917 4.120 -0.016 0.000 0.256 62 V C 2.692 178.742 176.094 -0.073 0.000 1.082 62 V CA 1.211 63.446 62.300 -0.108 0.000 1.101 62 V CB -1.107 30.608 31.823 -0.181 0.000 0.693 62 V HN 0.419 nan 8.190 nan 0.000 0.479 63 A N -0.930 121.840 122.820 -0.083 0.000 1.855 63 A HA -0.129 4.181 4.320 -0.016 0.000 0.213 63 A C 2.023 179.543 177.584 -0.107 0.000 1.195 63 A CA 1.296 53.275 52.037 -0.096 0.000 0.610 63 A CB -0.656 18.282 19.000 -0.104 0.000 0.837 63 A HN 0.496 nan 8.150 nan 0.000 0.444 64 Y N -0.498 119.750 120.300 -0.088 0.000 2.578 64 Y HA 0.181 4.723 4.550 -0.013 0.000 0.297 64 Y C 1.759 177.635 175.900 -0.040 0.000 1.176 64 Y CA 0.377 58.437 58.100 -0.066 0.000 1.315 64 Y CB 0.042 38.450 38.460 -0.087 0.000 1.031 64 Y HN 0.241 nan 8.280 nan 0.000 0.524 65 I N -2.648 117.977 120.570 0.092 0.000 2.726 65 I HA -0.182 3.978 4.170 -0.016 0.000 0.243 65 I C 2.405 178.557 176.117 0.059 0.000 1.082 65 I CA 0.512 61.865 61.300 0.089 0.000 1.447 65 I CB -0.358 37.711 38.000 0.115 0.000 1.250 65 I HN -0.144 nan 8.210 nan 0.000 0.453 66 S N 0.806 116.524 115.700 0.032 0.000 2.374 66 S HA -0.255 4.205 4.470 -0.016 0.000 0.227 66 S C 2.107 176.705 174.600 -0.004 0.000 1.037 66 S CA 1.675 59.883 58.200 0.013 0.000 1.024 66 S CB -0.202 62.989 63.200 -0.014 0.000 0.861 66 S HN 0.198 nan 8.310 nan 0.000 0.456 67 K N 0.727 121.110 120.400 -0.029 0.000 2.057 67 K HA -0.043 4.268 4.320 -0.016 0.000 0.207 67 K C 1.114 177.705 176.600 -0.016 0.000 1.049 67 K CA 0.995 57.256 56.287 -0.043 0.000 0.931 67 K CB -0.824 31.618 32.500 -0.097 0.000 0.714 67 K HN 0.400 nan 8.250 nan 0.000 0.440 68 G N 2.178 110.984 108.800 0.009 0.000 2.599 68 G HA2 0.213 4.163 3.960 -0.016 0.000 0.264 68 G HA3 0.213 4.163 3.960 -0.016 0.000 0.264 68 G C -2.606 172.312 174.900 0.031 0.000 1.200 68 G CA -0.959 44.159 45.100 0.030 0.000 0.896 68 G HN 0.151 nan 8.290 nan 0.000 0.536 69 P HA 0.386 nan 4.420 nan 0.000 0.281 69 P C -0.431 176.886 177.300 0.028 0.000 1.249 69 P CA -0.361 62.754 63.100 0.025 0.000 0.810 69 P CB 1.619 33.329 31.700 0.015 0.000 1.008 70 V N -0.411 119.522 119.914 0.032 0.000 2.925 70 V HA 0.556 4.667 4.120 -0.016 0.000 0.311 70 V C -0.595 175.500 176.094 0.001 0.000 1.104 70 V CA -1.061 61.245 62.300 0.011 0.000 0.954 70 V CB 2.043 33.873 31.823 0.010 0.000 1.022 70 V HN 0.196 nan 8.190 nan 0.000 0.427 71 V N 3.534 123.427 119.914 -0.034 0.000 2.294 71 V HA 0.767 4.877 4.120 -0.016 0.000 0.272 71 V C 0.781 176.831 176.094 -0.073 0.000 1.027 71 V CA 0.152 62.436 62.300 -0.027 0.000 0.823 71 V CB 0.871 32.678 31.823 -0.027 0.000 1.030 71 V HN 1.312 nan 8.190 nan 0.000 0.457 72 A N 6.951 129.770 122.820 -0.003 0.000 2.327 72 A HA 0.947 5.257 4.320 -0.016 0.000 0.283 72 A C -0.315 177.408 177.584 0.231 0.000 1.127 72 A CA -0.339 51.703 52.037 0.009 0.000 0.810 72 A CB 0.739 19.804 19.000 0.109 0.000 1.066 72 A HN 0.803 nan 8.150 nan 0.000 0.492 73 M N 1.304 120.925 119.600 0.035 0.000 2.575 73 M HA 0.475 4.946 4.480 -0.016 0.000 0.284 73 M C -1.436 174.790 176.300 -0.123 0.000 1.253 73 M CA -0.617 54.612 55.300 -0.117 0.000 0.861 73 M CB 2.602 35.065 32.600 -0.229 0.000 1.733 73 M HN 0.299 nan 8.290 nan 0.000 0.462 74 V N 0.947 120.649 119.914 -0.353 0.000 2.531 74 V HA 0.520 4.630 4.120 -0.016 0.000 0.301 74 V C -1.678 174.237 176.094 -0.299 0.000 1.034 74 V CA -0.469 61.716 62.300 -0.192 0.000 0.865 74 V CB 1.610 33.291 31.823 -0.236 0.000 0.995 74 V HN 0.795 nan 8.190 nan 0.000 0.424 75 W N 2.142 123.358 121.300 -0.141 0.000 2.689 75 W HA 0.711 5.363 4.660 -0.014 0.000 0.340 75 W C 0.059 176.506 176.519 -0.121 0.000 1.060 75 W CA -0.424 56.849 57.345 -0.120 0.000 1.218 75 W CB 1.461 30.829 29.460 -0.153 0.000 1.410 75 W HN 0.543 nan 8.180 nan 0.000 0.528 76 E N 1.331 121.626 120.200 0.158 0.000 2.256 76 E HA 0.743 5.083 4.350 -0.016 0.000 0.267 76 E C -0.197 176.483 176.600 0.133 0.000 0.892 76 E CA -0.723 55.718 56.400 0.067 0.000 0.775 76 E CB 2.034 31.745 29.700 0.018 0.000 1.207 76 E HN 0.669 nan 8.360 nan 0.000 0.420 77 G N 0.718 109.590 108.800 0.120 0.000 2.350 77 G HA2 0.087 4.037 3.960 -0.016 0.000 0.304 77 G HA3 0.087 4.037 3.960 -0.016 0.000 0.304 77 G C -1.080 173.986 174.900 0.277 0.000 1.421 77 G CA -0.530 44.755 45.100 0.309 0.000 0.934 77 G HN 0.435 nan 8.290 nan 0.000 0.632 78 V N 0.833 120.923 119.914 0.294 0.000 2.557 78 V HA 0.295 4.405 4.120 -0.016 0.000 0.301 78 V C 1.208 177.442 176.094 0.233 0.000 1.026 78 V CA 1.537 63.952 62.300 0.191 0.000 1.137 78 V CB 0.900 32.794 31.823 0.119 0.000 0.917 78 V HN 1.420 nan 8.190 nan 0.000 0.484 79 D N 2.950 123.430 120.400 0.134 0.000 2.689 79 D HA -0.250 4.380 4.640 -0.016 0.000 0.237 79 D C 0.739 177.113 176.300 0.123 0.000 1.148 79 D CA 1.026 55.094 54.000 0.113 0.000 0.656 79 D CB -0.466 40.398 40.800 0.106 0.000 1.050 79 D HN 0.642 nan 8.370 nan 0.000 0.426 80 M N -0.417 119.200 119.600 0.029 0.000 2.132 80 M HA -0.045 4.425 4.480 -0.016 0.000 0.263 80 M C 1.823 178.063 176.300 -0.100 0.000 1.065 80 M CA 1.623 56.807 55.300 -0.193 0.000 1.122 80 M CB -0.360 32.100 32.600 -0.234 0.000 1.365 80 M HN 0.164 nan 8.290 nan 0.000 0.411 81 V N 0.226 120.128 119.914 -0.020 0.000 2.261 81 V HA -0.282 3.828 4.120 -0.016 0.000 0.246 81 V C 2.405 178.504 176.094 0.009 0.000 1.047 81 V CA 2.263 64.565 62.300 0.004 0.000 1.015 81 V CB -1.006 30.832 31.823 0.026 0.000 0.642 81 V HN 0.566 nan 8.190 nan 0.000 0.446 82 K N -0.552 119.861 120.400 0.021 0.000 2.057 82 K HA -0.207 4.103 4.320 -0.016 0.000 0.206 82 K C 2.296 178.908 176.600 0.020 0.000 1.050 82 K CA 1.313 57.613 56.287 0.022 0.000 0.935 82 K CB -0.103 32.414 32.500 0.027 0.000 0.715 82 K HN 0.322 nan 8.250 nan 0.000 0.439 83 Q N -0.054 119.773 119.800 0.046 0.000 2.119 83 Q HA -0.063 4.267 4.340 -0.016 0.000 0.201 83 Q C 2.153 178.148 176.000 -0.009 0.000 0.972 83 Q CA 1.652 57.492 55.803 0.062 0.000 0.847 83 Q CB -0.577 28.301 28.738 0.233 0.000 0.903 83 Q HN 0.541 nan 8.270 nan 0.000 0.433 84 G N 1.009 109.800 108.800 -0.015 0.000 2.421 84 G HA2 -0.260 3.690 3.960 -0.016 0.000 0.216 84 G HA3 -0.260 3.690 3.960 -0.016 0.000 0.216 84 G C 1.600 176.493 174.900 -0.010 0.000 1.171 84 G CA 0.320 45.419 45.100 -0.001 0.000 0.775 84 G HN 0.182 nan 8.290 nan 0.000 0.543 85 R N 0.332 120.826 120.500 -0.010 0.000 2.091 85 R HA -0.022 4.308 4.340 -0.016 0.000 0.238 85 R C 2.513 178.800 176.300 -0.021 0.000 1.136 85 R CA 1.040 57.133 56.100 -0.012 0.000 0.959 85 R CB -0.414 29.884 30.300 -0.004 0.000 0.856 85 R HN 0.285 nan 8.270 nan 0.000 0.437 86 K N 0.529 120.910 120.400 -0.031 0.000 2.057 86 K HA -0.139 4.171 4.320 -0.016 0.000 0.207 86 K C 2.077 178.633 176.600 -0.073 0.000 1.049 86 K CA 0.941 57.203 56.287 -0.043 0.000 0.931 86 K CB -0.149 32.327 32.500 -0.039 0.000 0.714 86 K HN 0.001 nan 8.250 nan 0.000 0.440 87 L N 1.213 122.357 121.223 -0.130 0.000 2.083 87 L HA -0.116 4.214 4.340 -0.016 0.000 0.209 87 L C 2.113 178.918 176.870 -0.109 0.000 1.083 87 L CA 1.301 56.017 54.840 -0.207 0.000 0.752 87 L CB -0.282 41.477 42.059 -0.501 0.000 0.899 87 L HN 0.162 nan 8.230 nan 0.000 0.433 88 I N -1.660 118.883 120.570 -0.045 0.000 2.235 88 I HA 0.105 4.265 4.170 -0.016 0.000 0.241 88 I C 1.297 177.426 176.117 0.019 0.000 1.085 88 I CA 0.814 62.128 61.300 0.024 0.000 1.378 88 I CB -0.270 37.754 38.000 0.040 0.000 1.076 88 I HN 0.396 nan 8.210 nan 0.000 0.415 89 G N 0.407 109.209 108.800 0.002 0.000 2.498 89 G HA2 -0.114 3.837 3.960 -0.016 0.000 0.651 89 G HA3 -0.114 3.837 3.960 -0.016 0.000 0.651 89 G C -0.651 174.258 174.900 0.015 0.000 1.284 89 G CA -0.839 44.263 45.100 0.003 0.000 0.950 89 G HN 0.146 nan 8.290 nan 0.000 0.511 90 E N -0.357 119.852 120.200 0.015 0.000 2.428 90 E HA 0.239 4.580 4.350 -0.016 0.000 0.257 90 E C 1.772 178.395 176.600 0.038 0.000 1.197 90 E CA 0.464 56.878 56.400 0.024 0.000 0.974 90 E CB 0.182 29.894 29.700 0.019 0.000 0.976 90 E HN 0.566 nan 8.360 nan 0.000 0.463 91 T N 0.781 115.363 114.554 0.047 0.000 2.622 91 T HA -0.206 4.134 4.350 -0.016 0.000 0.266 91 T C 0.912 175.644 174.700 0.054 0.000 1.047 91 T CA 1.411 63.547 62.100 0.061 0.000 1.159 91 T CB -0.232 68.676 68.868 0.066 0.000 0.863 91 T HN 0.345 nan 8.240 nan 0.000 0.422 92 N N 2.074 120.799 118.700 0.043 0.000 2.411 92 N HA 0.196 4.926 4.740 -0.016 0.000 0.259 92 N C -2.221 173.306 175.510 0.028 0.000 1.103 92 N CA -1.877 51.195 53.050 0.036 0.000 0.954 92 N CB 1.490 39.996 38.487 0.031 0.000 1.085 92 N HN -0.013 nan 8.380 nan 0.000 0.485 93 P HA -0.085 nan 4.420 nan 0.000 0.230 93 P C 1.100 178.406 177.300 0.011 0.000 1.158 93 P CA 0.393 63.507 63.100 0.023 0.000 0.769 93 P CB 0.173 31.892 31.700 0.032 0.000 0.807 94 L N -0.475 120.754 121.223 0.011 0.000 2.072 94 L HA -0.040 4.290 4.340 -0.016 0.000 0.205 94 L C 1.658 178.529 176.870 0.001 0.000 1.079 94 L CA 2.402 57.245 54.840 0.005 0.000 0.752 94 L CB -1.878 40.186 42.059 0.007 0.000 0.906 94 L HN -0.104 nan 8.230 nan 0.000 0.436 95 T N -2.586 111.971 114.554 0.005 0.000 3.065 95 T HA 0.125 4.466 4.350 -0.016 0.000 0.252 95 T C 1.055 175.754 174.700 -0.000 0.000 1.099 95 T CA 0.449 62.550 62.100 0.003 0.000 1.063 95 T CB -0.618 68.255 68.868 0.008 0.000 0.948 95 T HN 0.466 nan 8.240 nan 0.000 0.506 96 S N 2.306 118.006 115.700 0.000 0.000 2.528 96 S HA 0.171 4.631 4.470 -0.016 0.000 0.277 96 S C 0.177 174.766 174.600 -0.018 0.000 1.297 96 S CA -0.860 57.337 58.200 -0.004 0.000 1.052 96 S CB -0.042 63.160 63.200 0.003 0.000 0.917 96 S HN 0.301 nan 8.310 nan 0.000 0.492 97 N N 3.281 121.968 118.700 -0.023 0.000 2.479 97 N HA 0.071 4.801 4.740 -0.016 0.000 0.257 97 N C 0.031 175.511 175.510 -0.049 0.000 1.232 97 N CA 0.281 53.312 53.050 -0.033 0.000 0.920 97 N CB 0.536 39.005 38.487 -0.031 0.000 1.105 97 N HN 0.739 nan 8.380 nan 0.000 0.444 98 T N -0.545 113.975 114.554 -0.056 0.000 2.918 98 T HA 0.398 4.739 4.350 -0.016 0.000 0.302 98 T C 1.427 176.078 174.700 -0.082 0.000 1.045 98 T CA 0.171 62.223 62.100 -0.079 0.000 1.114 98 T CB 1.185 70.007 68.868 -0.076 0.000 0.965 98 T HN 0.751 nan 8.240 nan 0.000 0.540 99 G N 1.722 110.457 108.800 -0.108 0.000 2.313 99 G HA2 -0.251 3.700 3.960 -0.016 0.000 0.215 99 G HA3 -0.251 3.700 3.960 -0.016 0.000 0.215 99 G C 0.445 175.287 174.900 -0.097 0.000 1.023 99 G CA 0.025 45.066 45.100 -0.098 0.000 0.626 99 G HN 1.257 nan 8.290 nan 0.000 0.503 100 T N -0.168 114.336 114.554 -0.085 0.000 2.868 100 T HA 0.660 5.000 4.350 -0.016 0.000 0.292 100 T C 1.795 176.473 174.700 -0.037 0.000 1.028 100 T CA 0.029 62.096 62.100 -0.056 0.000 1.059 100 T CB 1.357 70.204 68.868 -0.035 0.000 0.991 100 T HN 0.314 nan 8.240 nan 0.000 0.531 101 I N 0.861 121.472 120.570 0.069 0.000 2.099 101 I HA -0.194 3.967 4.170 -0.016 0.000 0.239 101 I C 3.092 179.360 176.117 0.252 0.000 1.066 101 I CA 1.524 62.990 61.300 0.277 0.000 1.324 101 I CB -0.345 37.817 38.000 0.269 0.000 1.037 101 I HN 0.703 nan 8.210 nan 0.000 0.401 102 R N 0.450 121.030 120.500 0.134 0.000 2.148 102 R HA -0.083 4.247 4.340 -0.016 0.000 0.227 102 R C 2.205 178.526 176.300 0.035 0.000 1.103 102 R CA 1.317 57.478 56.100 0.101 0.000 0.983 102 R CB -0.509 29.834 30.300 0.072 0.000 0.874 102 R HN 0.454 nan 8.270 nan 0.000 0.451 103 G N 0.160 108.946 108.800 -0.022 0.000 2.777 103 G HA2 -0.126 3.824 3.960 -0.016 0.000 0.211 103 G HA3 -0.126 3.824 3.960 -0.016 0.000 0.211 103 G C 0.702 175.514 174.900 -0.147 0.000 1.149 103 G CA 0.189 45.250 45.100 -0.065 0.000 0.785 103 G HN 0.162 nan 8.290 nan 0.000 0.536 104 D N -0.445 119.788 120.400 -0.280 0.000 2.338 104 D HA 0.133 4.764 4.640 -0.016 0.000 0.208 104 D C 1.182 177.101 176.300 -0.634 0.000 0.997 104 D CA 0.315 53.969 54.000 -0.578 0.000 0.880 104 D CB 0.218 40.428 40.800 -0.983 0.000 0.980 104 D HN 0.360 nan 8.370 nan 0.000 0.509 105 F N -0.187 119.764 119.950 0.001 0.000 2.778 105 F HA 0.226 4.752 4.527 -0.002 0.000 0.314 105 F C 0.741 176.543 175.800 0.003 0.000 1.073 105 F CA -0.456 57.546 58.000 0.004 0.000 1.218 105 F CB 0.397 39.403 39.000 0.009 0.000 1.037 105 F HN -0.164 nan 8.300 nan 0.000 0.594 106 C N 0.836 120.225 119.300 0.148 0.000 2.562 106 C HA 0.602 5.052 4.460 -0.016 0.000 0.332 106 C C 1.384 176.402 174.990 0.048 0.000 1.201 106 C CA -0.638 58.437 59.018 0.095 0.000 1.803 106 C CB 1.469 29.265 27.740 0.092 0.000 2.328 106 C HN 0.326 nan 8.230 nan 0.000 0.500 107 L N -0.188 121.056 121.223 0.036 0.000 2.663 107 L HA 0.295 4.626 4.340 -0.016 0.000 0.218 107 L C 0.649 177.530 176.870 0.019 0.000 1.043 107 L CA 0.516 55.369 54.840 0.022 0.000 0.876 107 L CB -0.152 41.917 42.059 0.017 0.000 1.263 107 L HN 0.637 nan 8.230 nan 0.000 0.486 108 E N 0.407 120.617 120.200 0.017 0.000 2.212 108 E HA 0.133 4.473 4.350 -0.016 0.000 0.268 108 E C 0.171 176.784 176.600 0.021 0.000 0.902 108 E CA -0.194 56.216 56.400 0.016 0.000 0.779 108 E CB 3.432 33.135 29.700 0.004 0.000 1.172 108 E HN -0.203 nan 8.360 nan 0.000 0.409 109 V N 2.958 122.893 119.914 0.034 0.000 2.626 109 V HA -0.231 3.879 4.120 -0.016 0.000 0.252 109 V C 1.968 178.080 176.094 0.030 0.000 1.067 109 V CA 2.641 64.967 62.300 0.044 0.000 1.081 109 V CB -0.316 31.544 31.823 0.062 0.000 0.686 109 V HN 0.748 nan 8.190 nan 0.000 0.468 110 S N -0.946 114.759 115.700 0.008 0.000 2.406 110 S HA -0.003 4.457 4.470 -0.016 0.000 0.228 110 S C 1.116 175.668 174.600 -0.080 0.000 1.020 110 S CA 0.595 58.762 58.200 -0.056 0.000 0.965 110 S CB -0.108 63.033 63.200 -0.098 0.000 0.798 110 S HN 0.536 nan 8.310 nan 0.000 0.488 111 K N 2.886 123.253 120.400 -0.055 0.000 2.679 111 K HA 0.237 4.548 4.320 -0.016 0.000 0.188 111 K C -0.610 175.991 176.600 0.002 0.000 1.055 111 K CA -0.041 56.217 56.287 -0.048 0.000 1.006 111 K CB 0.397 32.845 32.500 -0.086 0.000 1.317 111 K HN 0.659 nan 8.250 nan 0.000 0.584 112 N N 1.004 119.720 118.700 0.026 0.000 2.328 112 N HA -0.022 4.708 4.740 -0.016 0.000 0.247 112 N C 1.097 176.645 175.510 0.064 0.000 1.165 112 N CA 0.249 53.332 53.050 0.054 0.000 0.873 112 N CB 0.178 38.703 38.487 0.064 0.000 1.125 112 N HN 0.125 nan 8.380 nan 0.000 0.513 113 V N -2.073 117.866 119.914 0.043 0.000 0.739 113 V HA -0.345 3.766 4.120 -0.016 0.000 0.060 113 V C 0.250 176.362 176.094 0.029 0.000 2.496 113 V CA 2.026 64.342 62.300 0.026 0.000 3.534 113 V CB -1.846 29.980 31.823 0.006 0.000 1.205 113 V HN 0.511 nan 8.190 nan 0.000 1.061 114 I N -0.552 120.052 120.570 0.057 0.000 2.894 114 I HA 0.786 4.946 4.170 -0.016 0.000 0.302 114 I C -0.612 175.569 176.117 0.107 0.000 1.188 114 I CA -0.753 60.577 61.300 0.050 0.000 1.014 114 I CB 2.175 40.198 38.000 0.039 0.000 1.242 114 I HN 0.580 nan 8.210 nan 0.000 0.430 115 H N 4.388 123.445 119.070 -0.022 0.000 2.492 115 H HA 0.805 5.352 4.556 -0.016 0.000 0.345 115 H C -0.834 174.480 175.328 -0.024 0.000 1.136 115 H CA -0.294 55.770 56.048 0.027 0.000 1.202 115 H CB 1.990 31.798 29.762 0.077 0.000 1.524 115 H HN 0.695 nan 8.280 nan 0.000 0.506 116 G N 2.102 110.470 108.800 -0.720 0.000 2.591 116 G HA2 0.395 4.346 3.960 -0.016 0.000 0.306 116 G HA3 0.395 4.346 3.960 -0.016 0.000 0.306 116 G C -1.060 173.427 174.900 -0.689 0.000 1.334 116 G CA -0.877 43.875 45.100 -0.581 0.000 0.981 116 G HN 0.691 nan 8.290 nan 0.000 0.491 117 S N 0.690 116.213 115.700 -0.295 0.000 2.549 117 S HA 0.093 4.553 4.470 -0.016 0.000 0.286 117 S C 1.106 175.709 174.600 0.005 0.000 1.314 117 S CA -0.094 58.104 58.200 -0.003 0.000 1.062 117 S CB 1.109 64.397 63.200 0.146 0.000 0.865 117 S HN 0.762 nan 8.310 nan 0.000 0.498 118 D N 1.047 121.485 120.400 0.064 0.000 2.213 118 D HA 0.044 4.675 4.640 -0.016 0.000 0.205 118 D C 0.695 177.026 176.300 0.052 0.000 0.961 118 D CA 0.365 54.399 54.000 0.057 0.000 0.853 118 D CB 0.141 40.991 40.800 0.082 0.000 0.967 118 D HN 0.332 nan 8.370 nan 0.000 0.496 119 S N -1.211 114.526 115.700 0.062 0.000 2.607 119 S HA 0.345 4.805 4.470 -0.016 0.000 0.273 119 S C 0.806 175.441 174.600 0.059 0.000 1.148 119 S CA -0.691 57.541 58.200 0.053 0.000 0.833 119 S CB 1.809 65.038 63.200 0.049 0.000 1.130 119 S HN -0.153 nan 8.310 nan 0.000 0.470 120 V N 2.596 122.540 119.914 0.049 0.000 2.332 120 V HA -0.154 3.957 4.120 -0.016 0.000 0.248 120 V C 2.689 178.816 176.094 0.055 0.000 1.055 120 V CA 2.607 64.938 62.300 0.051 0.000 1.038 120 V CB -1.225 30.622 31.823 0.041 0.000 0.651 120 V HN 0.893 nan 8.190 nan 0.000 0.450 121 A N 0.192 123.041 122.820 0.049 0.000 1.902 121 A HA -0.181 4.130 4.320 -0.016 0.000 0.217 121 A C 2.438 180.056 177.584 0.056 0.000 1.181 121 A CA 2.161 54.226 52.037 0.046 0.000 0.623 121 A CB -0.605 18.418 19.000 0.038 0.000 0.818 121 A HN 0.597 nan 8.150 nan 0.000 0.443 122 S N 0.477 116.217 115.700 0.066 0.000 2.406 122 S HA 0.104 4.565 4.470 -0.016 0.000 0.228 122 S C 2.152 176.820 174.600 0.114 0.000 1.020 122 S CA 0.918 59.167 58.200 0.082 0.000 0.965 122 S CB -0.443 62.812 63.200 0.091 0.000 0.798 122 S HN 0.770 nan 8.310 nan 0.000 0.488 123 A N 3.417 126.309 122.820 0.120 0.000 1.855 123 A HA -0.124 4.186 4.320 -0.016 0.000 0.215 123 A C 2.045 179.706 177.584 0.127 0.000 1.191 123 A CA 1.465 53.595 52.037 0.155 0.000 0.613 123 A CB -0.758 18.321 19.000 0.131 0.000 0.829 123 A HN 0.437 nan 8.150 nan 0.000 0.442 124 N N 0.050 118.804 118.700 0.089 0.000 2.223 124 N HA -0.117 4.614 4.740 -0.016 0.000 0.185 124 N C 1.598 177.144 175.510 0.060 0.000 1.016 124 N CA 1.212 54.304 53.050 0.071 0.000 0.863 124 N CB -0.234 38.285 38.487 0.053 0.000 0.983 124 N HN 0.519 nan 8.380 nan 0.000 0.429 125 K N 1.114 121.548 120.400 0.057 0.000 2.062 125 K HA -0.061 4.249 4.320 -0.016 0.000 0.205 125 K C 1.810 178.435 176.600 0.042 0.000 1.051 125 K CA 0.832 57.144 56.287 0.042 0.000 0.941 125 K CB -0.094 32.427 32.500 0.035 0.000 0.719 125 K HN 0.280 nan 8.250 nan 0.000 0.440 126 E N 0.920 121.155 120.200 0.059 0.000 2.077 126 E HA -0.127 4.214 4.350 -0.016 0.000 0.193 126 E C 2.054 178.575 176.600 -0.131 0.000 0.989 126 E CA 0.805 57.209 56.400 0.008 0.000 0.800 126 E CB -0.084 29.657 29.700 0.070 0.000 0.746 126 E HN 0.208 nan 8.360 nan 0.000 0.452 127 I N 1.258 121.821 120.570 -0.011 0.000 2.163 127 I HA -0.310 3.850 4.170 -0.016 0.000 0.243 127 I C 1.909 178.109 176.117 0.139 0.000 1.085 127 I CA 1.088 62.454 61.300 0.110 0.000 1.347 127 I CB -0.227 37.862 38.000 0.149 0.000 1.044 127 I HN 0.104 nan 8.210 nan 0.000 0.408 128 N N 0.759 119.503 118.700 0.074 0.000 2.149 128 N HA -0.197 4.533 4.740 -0.016 0.000 0.188 128 N C 1.816 177.325 175.510 -0.002 0.000 1.019 128 N CA 1.538 54.616 53.050 0.047 0.000 0.857 128 N CB -0.361 38.140 38.487 0.024 0.000 0.997 128 N HN 0.552 nan 8.380 nan 0.000 0.426 129 I N -2.808 117.735 120.570 -0.046 0.000 2.500 129 I HA 0.010 4.170 4.170 -0.016 0.000 0.252 129 I C 1.402 177.303 176.117 -0.360 0.000 1.142 129 I CA 0.960 62.145 61.300 -0.191 0.000 1.451 129 I CB -0.094 37.779 38.000 -0.212 0.000 1.093 129 I HN 0.061 nan 8.210 nan 0.000 0.430 130 W N 0.286 121.401 121.300 -0.309 0.000 2.630 130 W HA 0.305 4.956 4.660 -0.014 0.000 0.271 130 W C 0.336 176.495 176.519 -0.600 0.000 1.244 130 W CA 0.029 57.084 57.345 -0.482 0.000 1.353 130 W CB 0.173 29.228 29.460 -0.675 0.000 1.080 130 W HN -0.075 nan 8.180 nan 0.000 0.594 131 F N 0.390 120.406 119.950 0.111 0.000 2.577 131 F HA 0.402 4.919 4.527 -0.017 0.000 0.318 131 F C 0.534 176.351 175.800 0.028 0.000 1.065 131 F CA -1.475 56.574 58.000 0.083 0.000 0.929 131 F CB 1.049 40.112 39.000 0.104 0.000 1.237 131 F HN -0.596 nan 8.300 nan 0.000 0.468 132 K N 0.626 121.159 120.400 0.222 0.000 2.098 132 K HA 0.522 4.833 4.320 -0.016 0.000 0.257 132 K C 0.738 177.414 176.600 0.128 0.000 0.999 132 K CA 0.031 56.391 56.287 0.122 0.000 0.924 132 K CB 1.638 34.184 32.500 0.076 0.000 1.028 132 K HN 0.775 nan 8.250 nan 0.000 0.466 133 A N 2.306 125.173 122.820 0.078 0.000 1.908 133 A HA -0.199 4.111 4.320 -0.016 0.000 0.218 133 A C 1.622 179.238 177.584 0.053 0.000 1.181 133 A CA 1.706 53.779 52.037 0.060 0.000 0.627 133 A CB -0.397 18.628 19.000 0.040 0.000 0.818 133 A HN 0.827 nan 8.150 nan 0.000 0.445 134 E N 0.699 120.930 120.200 0.052 0.000 2.160 134 E HA -0.244 4.096 4.350 -0.016 0.000 0.195 134 E C 1.511 178.141 176.600 0.050 0.000 0.991 134 E CA 1.428 57.854 56.400 0.044 0.000 0.810 134 E CB -0.625 29.098 29.700 0.038 0.000 0.742 134 E HN 0.821 nan 8.360 nan 0.000 0.466 135 E N 1.073 121.322 120.200 0.081 0.000 2.106 135 E HA -0.018 4.322 4.350 -0.016 0.000 0.192 135 E C 0.641 177.244 176.600 0.006 0.000 0.984 135 E CA 0.163 56.619 56.400 0.092 0.000 0.806 135 E CB -0.158 29.693 29.700 0.252 0.000 0.750 135 E HN 0.231 nan 8.360 nan 0.000 0.458 136 L N 3.053 124.268 121.223 -0.013 0.000 2.530 136 L HA 0.039 4.369 4.340 -0.016 0.000 0.273 136 L C 0.422 177.291 176.870 -0.002 0.000 1.141 136 L CA -0.214 54.591 54.840 -0.058 0.000 0.905 136 L CB -0.211 41.824 42.059 -0.040 0.000 1.202 136 L HN 0.014 nan 8.230 nan 0.000 0.473 137 T N 0.641 115.204 114.554 0.015 0.000 2.845 137 T HA 0.298 4.638 4.350 -0.016 0.000 0.288 137 T C -0.122 174.693 174.700 0.191 0.000 0.980 137 T CA -1.007 61.143 62.100 0.084 0.000 1.071 137 T CB 1.374 70.272 68.868 0.051 0.000 0.941 137 T HN 0.455 nan 8.240 nan 0.000 0.487 138 Q N 3.265 123.162 119.800 0.161 0.000 2.296 138 Q HA 0.343 4.673 4.340 -0.016 0.000 0.257 138 Q C -0.725 175.441 176.000 0.276 0.000 0.942 138 Q CA -0.560 55.333 55.803 0.150 0.000 0.939 138 Q CB 1.231 30.014 28.738 0.075 0.000 1.198 138 Q HN 0.859 nan 8.270 nan 0.000 0.429 139 W N 1.541 122.840 121.300 -0.001 0.000 3.217 139 W HA 0.465 5.115 4.660 -0.017 0.000 0.323 139 W C -1.112 175.439 176.519 0.052 0.000 1.216 139 W CA -1.086 56.270 57.345 0.017 0.000 1.194 139 W CB 0.702 30.163 29.460 0.002 0.000 1.397 139 W HN 0.230 nan 8.180 nan 0.000 0.537 140 K N 3.124 123.637 120.400 0.188 0.000 2.316 140 K HA 0.060 4.370 4.320 -0.016 0.000 0.289 140 K C -0.466 176.238 176.600 0.174 0.000 1.070 140 K CA -0.318 56.020 56.287 0.086 0.000 0.928 140 K CB 0.040 32.618 32.500 0.131 0.000 1.039 140 K HN 0.710 nan 8.250 nan 0.000 0.480 141 H N 2.925 121.873 119.070 -0.204 0.000 2.944 141 H HA -0.033 4.513 4.556 -0.016 0.000 0.278 141 H C 0.992 176.386 175.328 0.110 0.000 1.083 141 H CA -0.032 55.954 56.048 -0.105 0.000 1.479 141 H CB 0.524 30.097 29.762 -0.316 0.000 1.486 141 H HN 0.672 nan 8.280 nan 0.000 0.493 142 H N 3.929 123.145 119.070 0.243 0.000 2.421 142 H HA -0.133 4.413 4.556 -0.016 0.000 0.298 142 H C 1.737 177.062 175.328 -0.005 0.000 1.087 142 H CA 1.765 57.881 56.048 0.114 0.000 1.330 142 H CB 0.353 30.215 29.762 0.167 0.000 1.388 142 H HN 0.601 nan 8.280 nan 0.000 0.526 143 M N -0.010 119.472 119.600 -0.196 0.000 2.595 143 M HA 0.068 4.539 4.480 -0.016 0.000 0.248 143 M C 1.892 177.980 176.300 -0.353 0.000 1.119 143 M CA 0.741 55.895 55.300 -0.244 0.000 1.079 143 M CB 0.026 32.540 32.600 -0.143 0.000 1.472 143 M HN 0.053 nan 8.290 nan 0.000 0.501 144 K N 0.283 120.375 120.400 -0.512 0.000 2.152 144 K HA -0.160 4.150 4.320 -0.016 0.000 0.206 144 K C 1.609 178.091 176.600 -0.196 0.000 1.048 144 K CA 1.475 57.593 56.287 -0.281 0.000 0.933 144 K CB 0.008 32.412 32.500 -0.160 0.000 0.721 144 K HN 0.448 nan 8.250 nan 0.000 0.447 145 E N -1.129 118.918 120.200 -0.256 0.000 2.130 145 E HA -0.219 4.122 4.350 -0.016 0.000 0.196 145 E C 1.115 177.451 176.600 -0.441 0.000 0.998 145 E CA 1.498 57.663 56.400 -0.392 0.000 0.806 145 E CB -0.131 29.224 29.700 -0.575 0.000 0.738 145 E HN 0.519 nan 8.360 nan 0.000 0.459 146 W N -0.618 120.594 121.300 -0.147 0.000 3.278 146 W HA 0.271 4.921 4.660 -0.016 0.000 0.308 146 W C 1.476 177.938 176.519 -0.095 0.000 1.253 146 W CA -0.303 56.977 57.345 -0.109 0.000 1.759 146 W CB 0.454 29.851 29.460 -0.105 0.000 1.093 146 W HN 0.001 nan 8.180 nan 0.000 0.648 147 I N -2.276 118.327 120.570 0.055 0.000 4.124 147 I HA 0.077 4.237 4.170 -0.016 0.000 0.311 147 I C 0.942 177.048 176.117 -0.018 0.000 1.259 147 I CA 0.252 61.562 61.300 0.017 0.000 1.315 147 I CB 0.073 38.072 38.000 -0.003 0.000 1.223 147 I HN -0.233 nan 8.210 nan 0.000 0.441 148 C N -0.104 119.167 119.300 -0.048 0.000 2.857 148 C HA 0.546 4.996 4.460 -0.016 0.000 0.397 148 C C 1.148 176.087 174.990 -0.084 0.000 1.558 148 C CA -0.731 58.256 59.018 -0.052 0.000 1.694 148 C CB 1.418 29.134 27.740 -0.041 0.000 2.120 148 C HN 0.409 nan 8.230 nan 0.000 0.475 149 S N 0.000 115.656 115.700 -0.073 0.000 2.498 149 S HA 0.000 4.460 4.470 -0.016 0.000 0.327 149 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 149 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517