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 1v4l_1_A DATA FIRST_RESID 1 DATA SEQUENCE DFDcIPGWSA YDRYcYQAFS EPKNWEDAES FcEEGVKTSH LVSIESSGEG DATA SEQUENCE DFVAQLVAEK IKTSFQYVWI GLRIQNKEQQ CRSEWSDASS VNYENLYKQS DATA SEQUENCE SKKcYALKKG TELRTWFNVY cGRENPFVcK YTPEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.433 176.300 0.221 0.000 2.045 1 D CA 0.000 54.047 54.000 0.078 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 F N -1.619 118.316 119.950 -0.025 0.000 2.769 2 F HA 0.526 5.053 4.527 0.000 0.000 0.313 2 F C -1.965 173.836 175.800 0.002 0.000 1.146 2 F CA -0.887 57.102 58.000 -0.019 0.000 0.934 2 F CB 1.346 40.321 39.000 -0.042 0.000 1.283 2 F HN -0.048 nan 8.300 nan 0.000 0.443 3 D N 1.329 121.841 120.400 0.187 0.000 2.342 3 D HA 0.499 5.140 4.640 0.000 0.000 0.243 3 D C -1.373 175.069 176.300 0.238 0.000 1.019 3 D CA -0.204 53.856 54.000 0.101 0.000 0.864 3 D CB 2.595 43.444 40.800 0.081 0.000 1.315 3 D HN 0.711 nan 8.370 nan 0.000 0.468 4 c N 1.625 120.348 118.600 0.206 0.000 2.507 4 c HA 0.408 4.978 4.570 0.000 0.000 0.319 4 c C 0.415 174.674 174.090 0.281 0.000 1.208 4 c CA -0.685 55.806 56.329 0.269 0.000 1.619 4 c CB 0.670 43.347 42.510 0.279 0.000 2.230 4 c HN 0.568 nan 8.230 nan 0.000 0.492 5 I N 6.134 126.872 120.570 0.279 0.000 3.163 5 I HA -0.070 4.100 4.170 0.000 0.000 0.332 5 I C -1.484 174.898 176.117 0.441 0.000 1.205 5 I CA -0.025 61.445 61.300 0.282 0.000 1.473 5 I CB 0.067 38.174 38.000 0.178 0.000 1.300 5 I HN 0.483 nan 8.210 nan 0.000 0.532 6 P HA -0.066 nan 4.420 nan 0.000 0.263 6 P C 0.818 178.316 177.300 0.330 0.000 1.175 6 P CA 0.928 64.189 63.100 0.268 0.000 0.761 6 P CB 0.746 32.552 31.700 0.177 0.000 0.794 7 G N 1.216 110.134 108.800 0.196 0.000 2.232 7 G HA2 -0.190 3.770 3.960 0.000 0.000 0.226 7 G HA3 -0.190 3.770 3.960 0.000 0.000 0.226 7 G C -0.661 174.158 174.900 -0.134 0.000 0.996 7 G CA -0.503 44.603 45.100 0.011 0.000 0.626 7 G HN 0.443 nan 8.290 nan 0.000 0.509 8 W N 1.399 122.790 121.300 0.152 0.000 2.606 8 W HA 0.771 5.431 4.660 0.000 0.000 0.332 8 W C 0.230 176.857 176.519 0.179 0.000 1.052 8 W CA -0.537 56.921 57.345 0.189 0.000 1.223 8 W CB 1.862 31.489 29.460 0.278 0.000 1.383 8 W HN 0.142 nan 8.180 nan 0.000 0.524 9 S N 1.240 117.213 115.700 0.455 0.000 2.537 9 S HA 0.822 5.292 4.470 0.000 0.000 0.301 9 S C -0.487 174.401 174.600 0.480 0.000 1.092 9 S CA -0.846 57.602 58.200 0.413 0.000 1.048 9 S CB 1.550 65.003 63.200 0.422 0.000 1.053 9 S HN 0.524 nan 8.310 nan 0.000 0.501 10 A N 2.063 125.048 122.820 0.275 0.000 2.301 10 A HA 0.734 5.054 4.320 0.000 0.000 0.312 10 A C -1.376 176.187 177.584 -0.035 0.000 1.182 10 A CA -0.369 51.749 52.037 0.135 0.000 0.826 10 A CB 0.313 19.134 19.000 -0.298 0.000 1.134 10 A HN 0.762 nan 8.150 nan 0.000 0.501 11 Y N 1.747 121.984 120.300 -0.106 0.000 2.396 11 Y HA 0.442 4.992 4.550 0.000 0.000 0.332 11 Y C 0.327 176.258 175.900 0.052 0.000 1.034 11 Y CA -0.094 57.774 58.100 -0.387 0.000 1.057 11 Y CB 1.453 39.237 38.460 -1.127 0.000 1.220 11 Y HN 1.098 nan 8.280 nan 0.000 0.440 12 D N 2.508 122.476 120.400 -0.719 0.000 4.259 12 D HA -0.327 4.313 4.640 0.000 0.000 0.150 12 D C 0.659 176.899 176.300 -0.101 0.000 0.731 12 D CA 3.052 56.770 54.000 -0.469 0.000 1.138 12 D CB -0.551 39.961 40.800 -0.481 0.000 0.540 12 D HN 0.830 nan 8.370 nan 0.000 0.507 13 R N 0.019 120.363 120.500 -0.260 0.000 2.629 13 R HA 0.338 4.679 4.340 0.000 0.000 0.408 13 R C -0.431 175.462 176.300 -0.680 0.000 1.057 13 R CA -0.467 55.353 56.100 -0.466 0.000 1.119 13 R CB 0.132 30.059 30.300 -0.621 0.000 1.403 13 R HN 0.325 nan 8.270 nan 0.000 0.576 14 Y N -0.413 119.876 120.300 -0.018 0.000 2.686 14 Y HA 0.614 5.164 4.550 0.000 0.000 0.330 14 Y C -0.071 175.756 175.900 -0.123 0.000 1.082 14 Y CA -1.263 56.719 58.100 -0.196 0.000 1.158 14 Y CB 1.551 39.849 38.460 -0.270 0.000 1.333 14 Y HN -0.032 nan 8.280 nan 0.000 0.519 15 c N 0.708 119.120 118.600 -0.313 0.000 2.609 15 c HA 0.726 5.296 4.570 0.000 0.000 0.313 15 c C -1.516 172.544 174.090 -0.049 0.000 1.175 15 c CA -1.232 55.016 56.329 -0.134 0.000 1.434 15 c CB 0.183 42.351 42.510 -0.570 0.000 2.005 15 c HN 0.610 nan 8.230 nan 0.000 0.471 16 Y N 0.765 121.391 120.300 0.543 0.000 2.576 16 Y HA 0.768 5.319 4.550 0.001 0.000 0.346 16 Y C -0.122 175.940 175.900 0.269 0.000 1.018 16 Y CA -0.932 57.489 58.100 0.534 0.000 1.050 16 Y CB 1.293 39.999 38.460 0.411 0.000 1.280 16 Y HN 0.675 nan 8.280 nan 0.000 0.474 17 Q N 1.155 120.944 119.800 -0.018 0.000 2.295 17 Q HA 0.792 5.132 4.340 0.000 0.000 0.268 17 Q C -1.932 173.591 176.000 -0.794 0.000 1.010 17 Q CA -0.744 54.645 55.803 -0.692 0.000 0.856 17 Q CB 1.987 29.734 28.738 -1.651 0.000 1.349 17 Q HN 0.917 nan 8.270 nan 0.000 0.412 18 A N 3.641 126.010 122.820 -0.750 0.000 2.289 18 A HA 0.714 5.035 4.320 0.000 0.000 0.298 18 A C -1.395 175.625 177.584 -0.939 0.000 1.208 18 A CA -0.222 51.416 52.037 -0.665 0.000 0.845 18 A CB 0.153 18.909 19.000 -0.407 0.000 1.125 18 A HN 0.555 nan 8.150 nan 0.000 0.517 19 F N 1.622 121.210 119.950 -0.603 0.000 2.444 19 F HA 0.353 4.880 4.527 0.000 0.000 0.342 19 F C 1.279 176.668 175.800 -0.684 0.000 1.121 19 F CA -0.343 57.227 58.000 -0.717 0.000 0.997 19 F CB 2.291 40.630 39.000 -1.101 0.000 1.130 19 F HN 0.532 nan 8.300 nan 0.000 0.454 20 S N 0.171 115.726 115.700 -0.242 0.000 2.501 20 S HA -0.005 4.465 4.470 0.000 0.000 0.220 20 S C 0.251 174.770 174.600 -0.136 0.000 0.997 20 S CA 0.019 58.103 58.200 -0.193 0.000 0.919 20 S CB -0.308 62.823 63.200 -0.114 0.000 0.778 20 S HN 0.502 nan 8.310 nan 0.000 0.523 21 E N 3.037 123.153 120.200 -0.141 0.000 2.271 21 E HA 0.168 4.519 4.350 0.000 0.000 0.255 21 E C -2.630 173.957 176.600 -0.020 0.000 1.177 21 E CA -1.905 54.440 56.400 -0.091 0.000 0.946 21 E CB -0.361 29.247 29.700 -0.153 0.000 1.009 21 E HN 0.197 nan 8.360 nan 0.000 0.451 22 P HA -0.003 nan 4.420 nan 0.000 0.262 22 P C -0.573 176.813 177.300 0.144 0.000 1.199 22 P CA 0.352 63.508 63.100 0.094 0.000 0.763 22 P CB 0.620 32.359 31.700 0.065 0.000 0.790 23 K N 1.980 122.532 120.400 0.254 0.000 2.466 23 K HA 0.378 4.698 4.320 0.000 0.000 0.260 23 K C -0.041 176.770 176.600 0.353 0.000 1.011 23 K CA -1.046 55.363 56.287 0.203 0.000 0.871 23 K CB 1.320 33.863 32.500 0.070 0.000 1.404 23 K HN 0.363 nan 8.250 nan 0.000 0.450 24 N N -0.621 118.217 118.700 0.230 0.000 2.379 24 N HA 0.011 4.752 4.740 0.000 0.000 0.260 24 N C 0.535 176.043 175.510 -0.004 0.000 1.254 24 N CA -0.362 52.868 53.050 0.300 0.000 0.958 24 N CB 0.184 38.753 38.487 0.136 0.000 1.208 24 N HN 0.733 nan 8.380 nan 0.000 0.532 25 W N 0.189 121.137 121.300 -0.586 0.000 2.354 25 W HA -0.093 4.567 4.660 0.000 0.000 0.315 25 W C 2.200 178.392 176.519 -0.545 0.000 1.206 25 W CA 2.064 58.758 57.345 -1.085 0.000 1.290 25 W CB -0.156 28.500 29.460 -1.339 0.000 1.152 25 W HN 0.796 nan 8.180 nan 0.000 0.489 26 E N 0.023 120.171 120.200 -0.086 0.000 2.048 26 E HA -0.313 4.037 4.350 0.000 0.000 0.202 26 E C 1.786 178.241 176.600 -0.242 0.000 1.021 26 E CA 2.197 58.548 56.400 -0.082 0.000 0.825 26 E CB -0.290 29.397 29.700 -0.022 0.000 0.756 26 E HN 0.183 nan 8.360 nan 0.000 0.454 27 D N 0.142 120.427 120.400 -0.192 0.000 2.087 27 D HA -0.196 4.444 4.640 0.000 0.000 0.192 27 D C 1.883 177.996 176.300 -0.312 0.000 0.993 27 D CA 1.543 55.437 54.000 -0.176 0.000 0.828 27 D CB -0.794 39.950 40.800 -0.094 0.000 0.968 27 D HN 0.323 nan 8.370 nan 0.000 0.448 28 A N 0.782 123.316 122.820 -0.477 0.000 1.940 28 A HA -0.319 4.002 4.320 0.000 0.000 0.221 28 A C 2.142 179.215 177.584 -0.851 0.000 1.190 28 A CA 2.462 53.952 52.037 -0.912 0.000 0.647 28 A CB -0.700 17.728 19.000 -0.954 0.000 0.821 28 A HN 0.242 nan 8.150 nan 0.000 0.457 29 E N 0.065 119.773 120.200 -0.820 0.000 2.015 29 E HA -0.094 4.256 4.350 0.000 0.000 0.191 29 E C 2.256 178.633 176.600 -0.372 0.000 0.991 29 E CA 1.677 57.666 56.400 -0.685 0.000 0.802 29 E CB -0.577 28.602 29.700 -0.869 0.000 0.759 29 E HN 0.466 nan 8.360 nan 0.000 0.447 30 S N 0.082 115.609 115.700 -0.288 0.000 2.392 30 S HA -0.221 4.250 4.470 0.000 0.000 0.225 30 S C 1.710 176.204 174.600 -0.177 0.000 1.041 30 S CA 1.525 59.614 58.200 -0.185 0.000 1.100 30 S CB -0.922 62.202 63.200 -0.127 0.000 1.029 30 S HN 0.497 nan 8.310 nan 0.000 0.424 31 F N 1.355 121.139 119.950 -0.278 0.000 2.111 31 F HA -0.287 4.240 4.527 0.000 0.000 0.300 31 F C 2.611 178.281 175.800 -0.217 0.000 1.088 31 F CA 1.750 59.605 58.000 -0.243 0.000 1.243 31 F CB -0.665 38.166 39.000 -0.282 0.000 0.996 31 F HN 0.370 nan 8.300 nan 0.000 0.483 32 c N 0.599 119.108 118.600 -0.152 0.000 2.468 32 c HA -0.015 4.555 4.570 0.000 0.000 0.277 32 c C 2.525 176.512 174.090 -0.171 0.000 1.400 32 c CA 1.172 57.457 56.329 -0.073 0.000 1.770 32 c CB -1.465 41.060 42.510 0.025 0.000 1.905 32 c HN 0.622 nan 8.230 nan 0.000 0.519 33 E N 0.405 120.452 120.200 -0.254 0.000 2.250 33 E HA -0.125 4.225 4.350 0.000 0.000 0.192 33 E C 2.214 178.654 176.600 -0.267 0.000 0.986 33 E CA 1.036 57.258 56.400 -0.297 0.000 0.849 33 E CB -0.078 29.456 29.700 -0.276 0.000 0.797 33 E HN 0.847 nan 8.360 nan 0.000 0.482 34 E N 0.885 120.916 120.200 -0.282 0.000 2.106 34 E HA -0.076 4.274 4.350 0.000 0.000 0.192 34 E C 1.574 178.020 176.600 -0.256 0.000 0.984 34 E CA 0.992 57.237 56.400 -0.259 0.000 0.806 34 E CB -0.222 29.308 29.700 -0.283 0.000 0.750 34 E HN 0.068 nan 8.360 nan 0.000 0.458 35 G N 1.888 110.509 108.800 -0.299 0.000 2.326 35 G HA2 0.003 3.964 3.960 0.000 0.000 0.232 35 G HA3 0.003 3.964 3.960 0.000 0.000 0.232 35 G C 0.204 174.984 174.900 -0.200 0.000 1.559 35 G CA 0.306 45.287 45.100 -0.198 0.000 1.031 35 G HN 0.134 nan 8.290 nan 0.000 0.498 36 V N 1.085 120.851 119.914 -0.248 0.000 2.901 36 V HA -0.002 4.118 4.120 0.000 0.000 0.307 36 V C 1.613 177.474 176.094 -0.389 0.000 1.084 36 V CA -0.126 61.886 62.300 -0.480 0.000 1.184 36 V CB 0.919 32.084 31.823 -1.096 0.000 0.941 36 V HN 0.530 nan 8.190 nan 0.000 0.493 37 K N 2.969 123.164 120.400 -0.341 0.000 1.969 37 K HA -0.151 4.169 4.320 0.000 0.000 0.223 37 K C 2.095 178.574 176.600 -0.203 0.000 1.048 37 K CA 2.097 58.242 56.287 -0.236 0.000 0.983 37 K CB -1.373 31.022 32.500 -0.175 0.000 0.738 37 K HN 1.019 nan 8.250 nan 0.000 0.446 38 T N -0.554 113.921 114.554 -0.131 0.000 3.438 38 T HA -0.042 4.308 4.350 0.000 0.000 0.263 38 T C 0.751 175.488 174.700 0.061 0.000 1.199 38 T CA 0.284 62.387 62.100 0.005 0.000 1.019 38 T CB -0.470 68.445 68.868 0.079 0.000 0.942 38 T HN 0.066 nan 8.240 nan 0.000 0.562 39 S N 0.419 116.060 115.700 -0.098 0.000 2.525 39 S HA 0.562 5.033 4.470 0.000 0.000 0.278 39 S C -0.784 173.682 174.600 -0.224 0.000 1.234 39 S CA -0.677 57.511 58.200 -0.019 0.000 1.058 39 S CB 0.323 63.515 63.200 -0.014 0.000 0.983 39 S HN 0.726 nan 8.310 nan 0.000 0.495 40 H N 1.062 120.176 119.070 0.074 0.000 2.928 40 H HA 0.422 4.978 4.556 0.000 0.000 0.285 40 H C -0.827 174.545 175.328 0.073 0.000 1.438 40 H CA -0.844 55.217 56.048 0.022 0.000 1.176 40 H CB 0.305 30.063 29.762 -0.007 0.000 1.864 40 H HN 0.480 nan 8.280 nan 0.000 0.567 41 L N 1.955 123.275 121.223 0.162 0.000 2.461 41 L HA 0.149 4.490 4.340 0.000 0.000 0.272 41 L C 0.224 177.201 176.870 0.179 0.000 1.197 41 L CA -0.654 54.272 54.840 0.143 0.000 0.836 41 L CB 0.448 42.511 42.059 0.007 0.000 1.105 41 L HN 0.435 nan 8.230 nan 0.000 0.477 42 V N 1.011 121.063 119.914 0.230 0.000 2.814 42 V HA 0.118 4.238 4.120 0.000 0.000 0.307 42 V C 0.424 176.579 176.094 0.101 0.000 1.089 42 V CA -0.396 62.028 62.300 0.208 0.000 1.212 42 V CB 0.589 32.598 31.823 0.310 0.000 0.912 42 V HN 0.847 nan 8.190 nan 0.000 0.497 43 S N 4.435 120.160 115.700 0.041 0.000 2.519 43 S HA 0.817 5.287 4.470 0.000 0.000 0.309 43 S C -0.927 173.687 174.600 0.022 0.000 1.100 43 S CA -0.832 57.349 58.200 -0.032 0.000 1.059 43 S CB 1.339 64.491 63.200 -0.080 0.000 1.008 43 S HN 0.708 nan 8.310 nan 0.000 0.478 44 I N 2.262 122.846 120.570 0.022 0.000 2.354 44 I HA 0.393 4.563 4.170 0.000 0.000 0.292 44 I C 0.523 176.761 176.117 0.201 0.000 0.989 44 I CA -0.232 61.170 61.300 0.170 0.000 1.188 44 I CB 1.416 39.591 38.000 0.291 0.000 1.342 44 I HN 0.789 nan 8.210 nan 0.000 0.457 45 E N 4.017 124.340 120.200 0.206 0.000 2.651 45 E HA 0.314 4.664 4.350 0.000 0.000 0.208 45 E C -0.561 176.155 176.600 0.193 0.000 0.997 45 E CA -0.227 56.283 56.400 0.184 0.000 1.020 45 E CB 0.450 30.244 29.700 0.156 0.000 1.052 45 E HN 0.680 nan 8.360 nan 0.000 0.465 46 S N -1.894 113.939 115.700 0.221 0.000 2.683 46 S HA 0.062 4.533 4.470 0.000 0.000 0.278 46 S C 0.614 175.323 174.600 0.181 0.000 1.059 46 S CA -0.258 58.052 58.200 0.182 0.000 0.847 46 S CB 0.918 64.225 63.200 0.180 0.000 1.078 46 S HN -0.028 nan 8.310 nan 0.000 0.456 47 S N 1.641 117.416 115.700 0.126 0.000 2.359 47 S HA -0.054 4.416 4.470 0.000 0.000 0.222 47 S C 2.160 176.831 174.600 0.118 0.000 1.038 47 S CA 2.675 60.934 58.200 0.099 0.000 1.051 47 S CB -1.636 61.601 63.200 0.060 0.000 0.944 47 S HN 1.756 nan 8.310 nan 0.000 0.433 48 G N 0.878 109.763 108.800 0.142 0.000 2.529 48 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 48 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 48 G C 1.370 176.337 174.900 0.111 0.000 1.177 48 G CA 1.262 46.460 45.100 0.165 0.000 0.773 48 G HN 0.752 nan 8.290 nan 0.000 0.573 49 E N 0.207 120.551 120.200 0.239 0.000 2.085 49 E HA -0.074 4.276 4.350 0.000 0.000 0.194 49 E C 2.669 179.299 176.600 0.050 0.000 0.994 49 E CA 1.089 57.594 56.400 0.176 0.000 0.801 49 E CB -0.623 29.314 29.700 0.396 0.000 0.743 49 E HN 0.341 nan 8.360 nan 0.000 0.453 50 G N 0.188 109.073 108.800 0.142 0.000 2.479 50 G HA2 -0.274 3.687 3.960 0.000 0.000 0.220 50 G HA3 -0.274 3.687 3.960 0.000 0.000 0.220 50 G C 0.852 175.795 174.900 0.070 0.000 1.115 50 G CA 1.129 46.327 45.100 0.162 0.000 0.757 50 G HN 0.290 nan 8.290 nan 0.000 0.560 51 D N -0.212 120.196 120.400 0.013 0.000 2.077 51 D HA -0.067 4.574 4.640 0.000 0.000 0.196 51 D C 1.886 178.123 176.300 -0.105 0.000 0.986 51 D CA 0.548 54.531 54.000 -0.029 0.000 0.829 51 D CB -0.379 40.408 40.800 -0.021 0.000 0.983 51 D HN 0.216 nan 8.370 nan 0.000 0.453 52 F N 1.345 121.071 119.950 -0.372 0.000 2.065 52 F HA -0.281 4.246 4.527 0.000 0.000 0.298 52 F C 2.149 177.739 175.800 -0.350 0.000 1.112 52 F CA 1.266 58.977 58.000 -0.481 0.000 1.212 52 F CB -0.450 37.954 39.000 -0.994 0.000 0.975 52 F HN -0.172 nan 8.300 nan 0.000 0.476 53 V N 0.487 120.289 119.914 -0.186 0.000 2.282 53 V HA -0.373 3.747 4.120 0.000 0.000 0.249 53 V C 2.700 178.696 176.094 -0.164 0.000 1.057 53 V CA 2.000 64.206 62.300 -0.157 0.000 1.032 53 V CB -1.704 30.129 31.823 0.016 0.000 0.645 53 V HN 0.528 nan 8.190 nan 0.000 0.447 54 A N -0.728 122.036 122.820 -0.093 0.000 1.858 54 A HA -0.292 4.028 4.320 0.000 0.000 0.216 54 A C 2.160 179.662 177.584 -0.136 0.000 1.190 54 A CA 1.960 53.962 52.037 -0.060 0.000 0.617 54 A CB -0.591 18.412 19.000 0.004 0.000 0.827 54 A HN 0.623 nan 8.150 nan 0.000 0.443 55 Q N -1.138 118.540 119.800 -0.204 0.000 2.234 55 Q HA -0.157 4.184 4.340 0.000 0.000 0.206 55 Q C 1.950 177.760 176.000 -0.317 0.000 0.980 55 Q CA 1.328 56.988 55.803 -0.238 0.000 0.869 55 Q CB -0.295 28.277 28.738 -0.276 0.000 0.912 55 Q HN 0.570 nan 8.270 nan 0.000 0.436 56 L N -0.570 120.392 121.223 -0.435 0.000 2.049 56 L HA -0.109 4.231 4.340 0.000 0.000 0.203 56 L C 2.062 178.776 176.870 -0.260 0.000 1.074 56 L CA 1.181 55.764 54.840 -0.429 0.000 0.749 56 L CB -0.326 41.417 42.059 -0.527 0.000 0.907 56 L HN -0.017 nan 8.230 nan 0.000 0.439 57 V N 0.036 119.827 119.914 -0.205 0.000 2.469 57 V HA -0.311 3.809 4.120 0.000 0.000 0.251 57 V C 2.734 178.768 176.094 -0.101 0.000 1.064 57 V CA 1.502 63.700 62.300 -0.170 0.000 1.066 57 V CB -1.330 30.407 31.823 -0.143 0.000 0.667 57 V HN 0.570 nan 8.190 nan 0.000 0.461 58 A N -0.892 121.877 122.820 -0.085 0.000 1.883 58 A HA -0.220 4.100 4.320 0.000 0.000 0.217 58 A C 2.221 179.769 177.584 -0.059 0.000 1.186 58 A CA 1.950 53.960 52.037 -0.045 0.000 0.624 58 A CB -0.305 18.656 19.000 -0.064 0.000 0.822 58 A HN 0.558 nan 8.150 nan 0.000 0.444 59 E N -0.501 119.635 120.200 -0.108 0.000 2.110 59 E HA -0.054 4.296 4.350 0.000 0.000 0.220 59 E C 1.682 178.220 176.600 -0.104 0.000 0.893 59 E CA 0.276 56.615 56.400 -0.101 0.000 1.027 59 E CB -0.271 29.354 29.700 -0.126 0.000 1.017 59 E HN 0.219 nan 8.360 nan 0.000 0.522 60 K N 0.484 120.800 120.400 -0.139 0.000 2.270 60 K HA -0.195 4.126 4.320 0.000 0.000 0.208 60 K C 1.280 177.791 176.600 -0.148 0.000 1.041 60 K CA 1.198 57.390 56.287 -0.157 0.000 0.935 60 K CB -0.693 31.676 32.500 -0.218 0.000 0.731 60 K HN 0.345 nan 8.250 nan 0.000 0.482 61 I N 1.836 122.325 120.570 -0.135 0.000 2.317 61 I HA 0.050 4.220 4.170 0.000 0.000 0.286 61 I C 1.167 177.299 176.117 0.025 0.000 1.119 61 I CA -0.175 61.062 61.300 -0.105 0.000 1.228 61 I CB 0.578 38.445 38.000 -0.222 0.000 1.476 61 I HN 0.041 nan 8.210 nan 0.000 0.514 62 K N 1.805 122.208 120.400 0.005 0.000 2.044 62 K HA -0.019 4.302 4.320 0.000 0.000 0.204 62 K C 1.028 177.662 176.600 0.056 0.000 1.049 62 K CA 0.772 57.073 56.287 0.023 0.000 0.945 62 K CB -0.160 32.334 32.500 -0.011 0.000 0.724 62 K HN 0.643 nan 8.250 nan 0.000 0.440 63 T N 1.236 115.822 114.554 0.053 0.000 2.898 63 T HA -0.062 4.288 4.350 0.000 0.000 0.331 63 T C 0.599 175.382 174.700 0.138 0.000 1.085 63 T CA -0.254 61.886 62.100 0.065 0.000 1.129 63 T CB 0.508 69.407 68.868 0.052 0.000 1.054 63 T HN 0.265 nan 8.240 nan 0.000 0.540 64 S N 1.585 117.303 115.700 0.029 0.000 2.606 64 S HA 0.640 5.111 4.470 0.000 0.000 0.257 64 S C -0.169 174.462 174.600 0.053 0.000 1.327 64 S CA -0.446 57.692 58.200 -0.102 0.000 0.984 64 S CB -0.222 62.902 63.200 -0.127 0.000 0.941 64 S HN 1.525 nan 8.310 nan 0.000 0.576 65 F N -2.717 117.172 119.950 -0.102 0.000 3.441 65 F HA 0.389 4.916 4.527 0.000 0.000 0.328 65 F C -0.007 175.689 175.800 -0.172 0.000 1.037 65 F CA -0.981 56.950 58.000 -0.116 0.000 0.825 65 F CB 0.376 39.309 39.000 -0.112 0.000 1.585 65 F HN 0.508 nan 8.300 nan 0.000 0.450 66 Q N -1.057 118.822 119.800 0.132 0.000 2.384 66 Q HA 0.365 4.705 4.340 0.000 0.000 0.264 66 Q C -1.301 174.491 176.000 -0.348 0.000 0.825 66 Q CA 0.189 55.850 55.803 -0.237 0.000 0.984 66 Q CB 1.718 30.269 28.738 -0.312 0.000 1.183 66 Q HN 0.574 nan 8.270 nan 0.000 0.537 67 Y N -0.628 119.733 120.300 0.101 0.000 2.609 67 Y HA 0.534 5.084 4.550 0.000 0.000 0.342 67 Y C -0.794 174.970 175.900 -0.227 0.000 1.058 67 Y CA -1.282 56.766 58.100 -0.088 0.000 1.055 67 Y CB 1.914 40.196 38.460 -0.297 0.000 1.292 67 Y HN -0.353 nan 8.280 nan 0.000 0.476 68 V N 0.752 120.656 119.914 -0.017 0.000 2.447 68 V HA 0.207 4.327 4.120 0.000 0.000 0.292 68 V C -0.875 175.292 176.094 0.123 0.000 1.021 68 V CA -1.395 60.839 62.300 -0.110 0.000 0.850 68 V CB 0.668 32.395 31.823 -0.161 0.000 1.005 68 V HN 0.741 nan 8.190 nan 0.000 0.426 69 W N 4.182 125.608 121.300 0.210 0.000 2.274 69 W HA 0.323 4.983 4.660 0.000 0.000 0.345 69 W C 0.093 176.764 176.519 0.254 0.000 1.265 69 W CA 0.146 57.655 57.345 0.275 0.000 1.293 69 W CB 0.464 30.074 29.460 0.250 0.000 1.175 69 W HN 0.390 nan 8.180 nan 0.000 0.577 70 I N 1.094 122.065 120.570 0.668 0.000 3.042 70 I HA 0.364 4.534 4.170 0.000 0.000 0.310 70 I C 1.188 177.581 176.117 0.461 0.000 1.117 70 I CA -0.674 60.853 61.300 0.379 0.000 1.003 70 I CB 1.952 40.046 38.000 0.156 0.000 1.228 70 I HN 0.485 nan 8.210 nan 0.000 0.443 71 G N 3.261 112.220 108.800 0.264 0.000 2.679 71 G HA2 -0.002 3.959 3.960 0.000 0.000 0.212 71 G HA3 -0.002 3.959 3.960 0.000 0.000 0.212 71 G C 0.374 175.444 174.900 0.284 0.000 1.137 71 G CA 0.190 45.493 45.100 0.338 0.000 0.787 71 G HN 0.349 nan 8.290 nan 0.000 0.534 72 L N 0.398 121.658 121.223 0.062 0.000 2.397 72 L HA 0.626 4.966 4.340 0.000 0.000 0.271 72 L C 0.255 177.045 176.870 -0.133 0.000 1.148 72 L CA -0.485 54.294 54.840 -0.101 0.000 0.825 72 L CB 0.961 42.823 42.059 -0.328 0.000 1.117 72 L HN 0.150 nan 8.230 nan 0.000 0.456 73 R N 4.145 124.517 120.500 -0.212 0.000 2.668 73 R HA 0.516 4.857 4.340 0.000 0.000 0.272 73 R C -1.450 174.758 176.300 -0.153 0.000 1.019 73 R CA -0.712 55.173 56.100 -0.358 0.000 0.894 73 R CB 1.199 31.001 30.300 -0.830 0.000 1.228 73 R HN 0.681 nan 8.270 nan 0.000 0.460 74 I N 4.928 125.437 120.570 -0.102 0.000 2.363 74 I HA 0.019 4.189 4.170 0.000 0.000 0.292 74 I C 1.084 177.138 176.117 -0.105 0.000 1.075 74 I CA -0.353 60.923 61.300 -0.040 0.000 1.333 74 I CB 1.703 39.702 38.000 -0.001 0.000 1.415 74 I HN 0.628 nan 8.210 nan 0.000 0.502 75 Q N 3.886 123.636 119.800 -0.082 0.000 2.119 75 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 75 Q C 0.307 176.267 176.000 -0.067 0.000 0.972 75 Q CA 0.847 56.602 55.803 -0.081 0.000 0.847 75 Q CB -0.490 28.212 28.738 -0.060 0.000 0.903 75 Q HN 0.637 nan 8.270 nan 0.000 0.433 76 N N 1.485 120.153 118.700 -0.053 0.000 2.121 76 N HA -0.137 4.603 4.740 0.000 0.000 0.260 76 N C 0.721 176.200 175.510 -0.051 0.000 1.229 76 N CA 0.466 53.489 53.050 -0.046 0.000 0.830 76 N CB 0.362 38.825 38.487 -0.039 0.000 1.073 76 N HN -0.083 nan 8.380 nan 0.000 0.465 77 K N 0.846 121.221 120.400 -0.042 0.000 2.334 77 K HA 0.116 4.436 4.320 0.000 0.000 0.195 77 K C -0.317 176.261 176.600 -0.037 0.000 1.045 77 K CA 0.469 56.733 56.287 -0.039 0.000 1.004 77 K CB 0.231 32.713 32.500 -0.030 0.000 0.837 77 K HN 0.554 nan 8.250 nan 0.000 0.510 78 E N 0.519 120.697 120.200 -0.037 0.000 2.416 78 E HA 0.023 4.373 4.350 0.000 0.000 0.254 78 E C 1.091 177.665 176.600 -0.044 0.000 1.241 78 E CA 0.163 56.539 56.400 -0.039 0.000 0.969 78 E CB 0.260 29.935 29.700 -0.042 0.000 0.999 78 E HN 0.036 nan 8.360 nan 0.000 0.481 79 Q N -0.135 119.637 119.800 -0.047 0.000 2.050 79 Q HA -0.162 4.179 4.340 0.000 0.000 0.202 79 Q C 0.014 175.985 176.000 -0.049 0.000 0.980 79 Q CA 1.319 57.095 55.803 -0.044 0.000 0.840 79 Q CB -0.161 28.547 28.738 -0.049 0.000 0.898 79 Q HN 0.545 nan 8.270 nan 0.000 0.424 80 Q N -0.942 118.822 119.800 -0.061 0.000 2.345 80 Q HA 0.427 4.767 4.340 0.000 0.000 0.275 80 Q C -1.406 174.551 176.000 -0.071 0.000 1.063 80 Q CA -0.734 55.030 55.803 -0.064 0.000 0.819 80 Q CB 1.387 30.082 28.738 -0.072 0.000 1.356 80 Q HN 0.065 nan 8.270 nan 0.000 0.418 81 C N 2.242 121.507 119.300 -0.058 0.000 2.499 81 C HA 0.864 5.324 4.460 0.000 0.000 0.386 81 C C -0.030 174.916 174.990 -0.074 0.000 1.293 81 C CA -0.322 58.662 59.018 -0.055 0.000 1.884 81 C CB -1.200 26.519 27.740 -0.034 0.000 2.509 81 C HN 0.912 nan 8.230 nan 0.000 0.566 82 R N 1.965 122.411 120.500 -0.091 0.000 2.360 82 R HA 0.020 4.360 4.340 0.000 0.000 0.233 82 R C 0.645 176.852 176.300 -0.155 0.000 0.778 82 R CA 0.770 56.798 56.100 -0.120 0.000 0.780 82 R CB -0.924 29.282 30.300 -0.157 0.000 1.482 82 R HN 0.870 nan 8.270 nan 0.000 0.312 83 S N -0.340 115.299 115.700 -0.103 0.000 2.555 83 S HA 0.105 4.575 4.470 0.000 0.000 0.230 83 S C 0.375 174.922 174.600 -0.088 0.000 0.978 83 S CA 0.353 58.501 58.200 -0.086 0.000 0.934 83 S CB 0.123 63.301 63.200 -0.037 0.000 0.766 83 S HN 0.486 nan 8.310 nan 0.000 0.533 84 E N -0.262 119.869 120.200 -0.115 0.000 2.288 84 E HA 0.576 4.927 4.350 0.000 0.000 0.268 84 E C -1.400 175.138 176.600 -0.103 0.000 0.885 84 E CA -0.629 55.740 56.400 -0.053 0.000 0.767 84 E CB 0.859 30.571 29.700 0.019 0.000 1.220 84 E HN 0.391 nan 8.360 nan 0.000 0.427 85 W N 1.274 122.589 121.300 0.024 0.000 2.303 85 W HA 0.164 4.824 4.660 0.000 0.000 0.334 85 W C 1.676 178.207 176.519 0.020 0.000 1.197 85 W CA -0.077 57.283 57.345 0.025 0.000 1.262 85 W CB 1.030 30.506 29.460 0.027 0.000 1.153 85 W HN 0.685 nan 8.180 nan 0.000 0.596 86 S N -0.248 115.634 115.700 0.303 0.000 2.423 86 S HA -0.282 4.189 4.470 0.000 0.000 0.238 86 S C 0.916 175.603 174.600 0.145 0.000 1.028 86 S CA 1.831 60.136 58.200 0.174 0.000 1.000 86 S CB -0.484 62.809 63.200 0.155 0.000 0.797 86 S HN 0.641 nan 8.310 nan 0.000 0.487 87 D N 0.496 121.000 120.400 0.173 0.000 2.434 87 D HA 0.476 5.116 4.640 0.000 0.000 0.232 87 D C 1.163 177.527 176.300 0.107 0.000 1.166 87 D CA 0.458 54.519 54.000 0.102 0.000 0.830 87 D CB 0.115 40.944 40.800 0.049 0.000 0.960 87 D HN 0.573 nan 8.370 nan 0.000 0.497 88 A N -0.142 122.758 122.820 0.133 0.000 3.261 88 A HA -0.268 4.052 4.320 0.000 0.000 0.240 88 A C 1.124 178.800 177.584 0.154 0.000 0.644 88 A CA 1.076 53.181 52.037 0.113 0.000 1.228 88 A CB -2.150 16.893 19.000 0.072 0.000 1.281 88 A HN 0.450 nan 8.150 nan 0.000 0.685 89 S N 1.017 116.825 115.700 0.180 0.000 2.558 89 S HA 0.329 4.799 4.470 0.000 0.000 0.297 89 S C 0.748 175.578 174.600 0.383 0.000 1.283 89 S CA 0.665 58.997 58.200 0.219 0.000 1.044 89 S CB -0.001 63.265 63.200 0.110 0.000 0.789 89 S HN 1.995 nan 8.310 nan 0.000 0.500 90 S N 3.051 118.932 115.700 0.301 0.000 2.554 90 S HA 0.370 4.840 4.470 0.000 0.000 0.278 90 S C -0.167 174.663 174.600 0.383 0.000 1.242 90 S CA -1.012 57.343 58.200 0.258 0.000 1.051 90 S CB 1.379 64.665 63.200 0.142 0.000 0.986 90 S HN 0.472 nan 8.310 nan 0.000 0.502 91 V N 4.521 124.534 119.914 0.165 0.000 2.157 91 V HA 0.037 4.157 4.120 0.000 0.000 0.241 91 V C 1.546 177.751 176.094 0.185 0.000 1.349 91 V CA -0.188 62.189 62.300 0.128 0.000 1.319 91 V CB -1.656 30.008 31.823 -0.264 0.000 1.421 91 V HN 0.989 nan 8.190 nan 0.000 0.501 92 N N 2.174 121.045 118.700 0.286 0.000 2.461 92 N HA -0.075 4.665 4.740 0.000 0.000 0.188 92 N C -0.047 175.633 175.510 0.284 0.000 1.134 92 N CA 0.171 53.351 53.050 0.216 0.000 0.878 92 N CB 0.338 38.936 38.487 0.185 0.000 0.972 92 N HN 0.595 nan 8.380 nan 0.000 0.456 93 Y N 0.431 120.834 120.300 0.172 0.000 2.362 93 Y HA 0.410 4.960 4.550 0.000 0.000 0.326 93 Y C -1.128 174.867 175.900 0.158 0.000 1.083 93 Y CA -0.880 57.307 58.100 0.145 0.000 1.073 93 Y CB 1.415 39.959 38.460 0.141 0.000 1.211 93 Y HN -0.090 nan 8.280 nan 0.000 0.433 94 E N 2.938 122.972 120.200 -0.276 0.000 2.316 94 E HA 0.408 4.758 4.350 0.000 0.000 0.258 94 E C -0.993 175.326 176.600 -0.468 0.000 0.952 94 E CA -1.108 55.146 56.400 -0.243 0.000 0.818 94 E CB 1.596 31.212 29.700 -0.140 0.000 1.260 94 E HN 0.545 nan 8.360 nan 0.000 0.416 95 N N 1.193 119.761 118.700 -0.220 0.000 2.815 95 N HA 0.069 4.809 4.740 0.000 0.000 0.212 95 N C -1.796 173.701 175.510 -0.023 0.000 1.306 95 N CA 0.042 52.995 53.050 -0.163 0.000 1.744 95 N CB 0.140 38.532 38.487 -0.158 0.000 1.438 95 N HN 0.245 nan 8.380 nan 0.000 0.632 96 L N 2.289 123.506 121.223 -0.011 0.000 2.367 96 L HA 0.304 4.645 4.340 0.000 0.000 0.275 96 L C 0.433 177.364 176.870 0.102 0.000 1.129 96 L CA -0.348 54.517 54.840 0.041 0.000 0.839 96 L CB -0.169 41.897 42.059 0.010 0.000 1.133 96 L HN 0.165 nan 8.230 nan 0.000 0.453 97 Y N 3.906 124.192 120.300 -0.023 0.000 2.805 97 Y HA -0.150 4.400 4.550 0.000 0.000 0.331 97 Y C 1.550 177.424 175.900 -0.043 0.000 1.241 97 Y CA 0.082 58.162 58.100 -0.034 0.000 1.546 97 Y CB 0.111 38.546 38.460 -0.041 0.000 1.248 97 Y HN 0.781 nan 8.280 nan 0.000 0.559 98 K N 3.774 124.272 120.400 0.164 0.000 2.044 98 K HA -0.368 3.953 4.320 0.000 0.000 0.224 98 K C 1.407 177.819 176.600 -0.313 0.000 1.056 98 K CA 2.777 59.048 56.287 -0.028 0.000 0.962 98 K CB -0.178 32.367 32.500 0.076 0.000 0.730 98 K HN 0.944 nan 8.250 nan 0.000 0.453 99 Q N -0.250 118.952 119.800 -0.998 0.000 2.561 99 Q HA -0.032 4.308 4.340 0.000 0.000 0.217 99 Q C 0.998 176.483 176.000 -0.858 0.000 0.980 99 Q CA 0.548 55.429 55.803 -1.536 0.000 0.927 99 Q CB 0.133 27.916 28.738 -1.592 0.000 0.980 99 Q HN 0.162 nan 8.270 nan 0.000 0.525 100 S N -0.628 114.741 115.700 -0.551 0.000 2.574 100 S HA 0.138 4.608 4.470 0.000 0.000 0.242 100 S C -0.048 174.508 174.600 -0.073 0.000 0.982 100 S CA -0.331 57.729 58.200 -0.233 0.000 0.977 100 S CB 0.382 63.502 63.200 -0.133 0.000 0.814 100 S HN 0.046 nan 8.310 nan 0.000 0.464 101 S N 2.189 117.889 115.700 0.000 0.000 2.457 101 S HA 0.338 4.809 4.470 0.000 0.000 0.216 101 S C -0.556 174.077 174.600 0.054 0.000 1.392 101 S CA -0.683 57.535 58.200 0.031 0.000 1.102 101 S CB -0.185 63.039 63.200 0.040 0.000 1.114 101 S HN 0.382 nan 8.310 nan 0.000 0.484 102 K N 3.317 123.716 120.400 -0.002 0.000 2.278 102 K HA 0.203 4.523 4.320 0.000 0.000 0.289 102 K C 0.484 176.992 176.600 -0.154 0.000 1.080 102 K CA -0.063 56.192 56.287 -0.053 0.000 0.934 102 K CB 0.571 33.027 32.500 -0.073 0.000 1.093 102 K HN 0.420 nan 8.250 nan 0.000 0.459 103 K N 0.925 121.205 120.400 -0.199 0.000 2.402 103 K HA 0.139 4.460 4.320 0.000 0.000 0.204 103 K C -0.320 176.056 176.600 -0.374 0.000 1.056 103 K CA -0.157 55.977 56.287 -0.255 0.000 1.069 103 K CB 0.726 33.096 32.500 -0.216 0.000 0.888 103 K HN 0.449 nan 8.250 nan 0.000 0.546 104 c N 1.335 119.686 118.600 -0.414 0.000 2.345 104 c HA 0.464 5.034 4.570 0.000 0.000 0.323 104 c C -0.288 173.698 174.090 -0.172 0.000 1.276 104 c CA -1.120 54.891 56.329 -0.529 0.000 1.543 104 c CB -0.311 41.627 42.510 -0.954 0.000 2.211 104 c HN 0.259 nan 8.230 nan 0.000 0.493 105 Y N 1.647 121.932 120.300 -0.025 0.000 2.307 105 Y HA 0.604 5.154 4.550 0.000 0.000 0.324 105 Y C 0.662 176.795 175.900 0.388 0.000 1.238 105 Y CA 0.298 58.506 58.100 0.180 0.000 1.280 105 Y CB 0.842 39.351 38.460 0.082 0.000 1.248 105 Y HN 0.875 nan 8.280 nan 0.000 0.508 106 A N 1.719 124.841 122.820 0.503 0.000 2.586 106 A HA 0.646 4.966 4.320 0.000 0.000 0.290 106 A C -1.713 176.170 177.584 0.498 0.000 1.086 106 A CA -0.947 51.360 52.037 0.449 0.000 0.665 106 A CB 0.773 19.929 19.000 0.260 0.000 1.279 106 A HN 0.654 nan 8.150 nan 0.000 0.423 107 L N 0.640 122.109 121.223 0.409 0.000 2.439 107 L HA 0.513 4.854 4.340 0.000 0.000 0.261 107 L C 0.464 177.525 176.870 0.319 0.000 1.153 107 L CA -0.309 54.777 54.840 0.410 0.000 0.808 107 L CB 0.849 43.075 42.059 0.279 0.000 1.126 107 L HN 0.743 nan 8.230 nan 0.000 0.460 108 K N 1.729 122.204 120.400 0.125 0.000 2.376 108 K HA 0.250 4.570 4.320 0.000 0.000 0.257 108 K C -0.774 175.723 176.600 -0.172 0.000 0.939 108 K CA -0.958 55.197 56.287 -0.221 0.000 0.809 108 K CB 1.478 33.461 32.500 -0.863 0.000 1.121 108 K HN 0.214 nan 8.250 nan 0.000 0.425 109 K N 2.273 122.554 120.400 -0.199 0.000 2.419 109 K HA 0.141 4.461 4.320 0.000 0.000 0.282 109 K C 0.484 176.932 176.600 -0.253 0.000 1.056 109 K CA 1.409 57.574 56.287 -0.202 0.000 1.035 109 K CB 0.141 32.347 32.500 -0.490 0.000 0.921 109 K HN 0.802 nan 8.250 nan 0.000 0.472 110 G N 2.251 110.954 108.800 -0.161 0.000 2.205 110 G HA2 -0.170 3.791 3.960 0.000 0.000 0.180 110 G HA3 -0.170 3.791 3.960 0.000 0.000 0.180 110 G C 0.077 174.936 174.900 -0.067 0.000 1.004 110 G CA 0.046 45.066 45.100 -0.133 0.000 0.670 110 G HN 0.689 nan 8.290 nan 0.000 0.496 111 T N -0.283 114.253 114.554 -0.031 0.000 2.841 111 T HA 0.548 4.898 4.350 0.000 0.000 0.276 111 T C 0.614 175.352 174.700 0.063 0.000 1.003 111 T CA -0.548 61.584 62.100 0.053 0.000 0.995 111 T CB 1.716 70.669 68.868 0.143 0.000 1.260 111 T HN -0.019 nan 8.240 nan 0.000 0.581 112 E N 0.444 120.699 120.200 0.090 0.000 2.494 112 E HA 0.142 4.492 4.350 0.000 0.000 0.193 112 E C 0.201 176.857 176.600 0.094 0.000 1.074 112 E CA -0.001 56.440 56.400 0.069 0.000 0.867 112 E CB -0.282 29.451 29.700 0.056 0.000 0.924 112 E HN 0.471 nan 8.360 nan 0.000 0.502 113 L N 0.412 121.721 121.223 0.142 0.000 3.634 113 L HA -0.288 4.052 4.340 0.000 0.000 0.423 113 L C 0.662 177.654 176.870 0.203 0.000 1.253 113 L CA 0.592 55.542 54.840 0.183 0.000 0.885 113 L CB -1.336 40.800 42.059 0.127 0.000 1.789 113 L HN 0.168 nan 8.230 nan 0.000 0.904 114 R N -1.354 119.267 120.500 0.202 0.000 2.566 114 R HA 0.235 4.575 4.340 0.000 0.000 0.388 114 R C 0.236 176.597 176.300 0.101 0.000 0.989 114 R CA 0.538 56.737 56.100 0.165 0.000 1.164 114 R CB 1.084 31.433 30.300 0.083 0.000 1.459 114 R HN 0.399 nan 8.270 nan 0.000 0.553 115 T N -1.610 113.058 114.554 0.189 0.000 2.887 115 T HA 0.528 4.878 4.350 0.000 0.000 0.292 115 T C -1.150 173.757 174.700 0.345 0.000 1.087 115 T CA -0.716 61.368 62.100 -0.027 0.000 1.009 115 T CB 1.817 70.665 68.868 -0.033 0.000 1.203 115 T HN 0.037 nan 8.240 nan 0.000 0.518 116 W N 0.937 122.300 121.300 0.106 0.000 2.619 116 W HA 0.609 5.269 4.660 0.001 0.000 0.327 116 W C -1.666 174.994 176.519 0.234 0.000 1.027 116 W CA -2.177 55.344 57.345 0.294 0.000 1.233 116 W CB -0.009 29.619 29.460 0.280 0.000 1.370 116 W HN 0.544 nan 8.180 nan 0.000 0.453 117 F N 3.972 124.196 119.950 0.456 0.000 2.443 117 F HA 0.319 4.847 4.527 0.000 0.000 0.335 117 F C 1.024 176.820 175.800 -0.007 0.000 1.104 117 F CA -0.950 57.190 58.000 0.233 0.000 1.013 117 F CB 1.233 40.362 39.000 0.214 0.000 1.136 117 F HN 0.178 nan 8.300 nan 0.000 0.470 118 N N 2.495 121.124 118.700 -0.119 0.000 2.498 118 N HA 0.536 5.276 4.740 0.000 0.000 0.287 118 N C -0.892 174.483 175.510 -0.225 0.000 1.097 118 N CA -0.456 52.283 53.050 -0.518 0.000 0.973 118 N CB 2.077 39.978 38.487 -0.976 0.000 1.153 118 N HN 0.531 nan 8.380 nan 0.000 0.472 119 V N -1.384 118.417 119.914 -0.188 0.000 3.160 119 V HA 0.494 4.614 4.120 0.000 0.000 0.310 119 V C -0.757 175.361 176.094 0.040 0.000 1.181 119 V CA -1.349 60.885 62.300 -0.110 0.000 1.047 119 V CB 1.324 32.950 31.823 -0.328 0.000 1.068 119 V HN 0.654 nan 8.190 nan 0.000 0.441 120 Y N 0.970 121.248 120.300 -0.036 0.000 2.632 120 Y HA 0.199 4.749 4.550 0.000 0.000 0.329 120 Y C 1.373 177.353 175.900 0.132 0.000 1.174 120 Y CA 0.482 58.574 58.100 -0.013 0.000 1.469 120 Y CB 0.874 39.301 38.460 -0.054 0.000 1.242 120 Y HN 0.863 nan 8.280 nan 0.000 0.540 121 c N 4.143 122.478 118.600 -0.441 0.000 2.422 121 c HA -0.135 4.435 4.570 0.000 0.000 0.279 121 c C 2.735 176.694 174.090 -0.220 0.000 1.305 121 c CA 1.353 57.475 56.329 -0.345 0.000 1.757 121 c CB -1.635 40.602 42.510 -0.455 0.000 1.962 121 c HN 1.173 nan 8.230 nan 0.000 0.499 122 G N 0.568 108.939 108.800 -0.715 0.000 2.475 122 G HA2 -0.164 3.796 3.960 0.000 0.000 0.220 122 G HA3 -0.164 3.796 3.960 0.000 0.000 0.220 122 G C 0.852 175.914 174.900 0.269 0.000 1.125 122 G CA 0.090 45.101 45.100 -0.148 0.000 0.755 122 G HN 0.611 nan 8.290 nan 0.000 0.565 123 R N 1.473 122.229 120.500 0.427 0.000 2.583 123 R HA 0.149 4.489 4.340 0.000 0.000 0.274 123 R C -0.040 176.515 176.300 0.424 0.000 0.998 123 R CA 0.356 56.693 56.100 0.395 0.000 1.081 123 R CB 0.260 30.750 30.300 0.316 0.000 0.940 123 R HN 0.583 nan 8.270 nan 0.000 0.413 124 E N 2.866 123.230 120.200 0.273 0.000 2.146 124 E HA 0.260 4.610 4.350 0.000 0.000 0.282 124 E C -0.954 175.730 176.600 0.142 0.000 0.989 124 E CA -0.769 55.787 56.400 0.259 0.000 0.799 124 E CB 0.956 30.761 29.700 0.175 0.000 1.088 124 E HN 0.478 nan 8.360 nan 0.000 0.397 125 N N 2.714 121.480 118.700 0.110 0.000 2.774 125 N HA 0.434 5.174 4.740 0.000 0.000 0.264 125 N C -2.893 172.643 175.510 0.045 0.000 1.415 125 N CA -1.868 51.133 53.050 -0.083 0.000 0.815 125 N CB 1.309 39.508 38.487 -0.480 0.000 1.514 125 N HN 0.254 nan 8.380 nan 0.000 0.523 126 P HA 0.404 nan 4.420 nan 0.000 0.277 126 P C -1.226 176.093 177.300 0.033 0.000 1.276 126 P CA -0.157 62.857 63.100 -0.144 0.000 0.788 126 P CB 0.394 31.874 31.700 -0.366 0.000 1.114 127 F N -3.764 116.198 119.950 0.020 0.000 2.773 127 F HA 0.675 5.202 4.527 0.000 0.000 0.314 127 F C -1.880 173.991 175.800 0.117 0.000 1.160 127 F CA -1.273 56.806 58.000 0.132 0.000 0.920 127 F CB 0.323 39.472 39.000 0.247 0.000 1.323 127 F HN -0.042 nan 8.300 nan 0.000 0.457 128 V N 1.020 121.141 119.914 0.345 0.000 2.815 128 V HA 0.714 4.834 4.120 0.000 0.000 0.314 128 V C -0.784 175.604 176.094 0.490 0.000 1.064 128 V CA -0.765 61.679 62.300 0.241 0.000 0.952 128 V CB 1.658 33.586 31.823 0.174 0.000 1.020 128 V HN 1.156 nan 8.190 nan 0.000 0.439 129 c N 4.285 123.173 118.600 0.480 0.000 2.783 129 c HA 0.875 5.446 4.570 0.000 0.000 0.312 129 c C -0.821 173.628 174.090 0.598 0.000 1.182 129 c CA -0.677 56.003 56.329 0.585 0.000 1.432 129 c CB 1.180 44.208 42.510 0.863 0.000 1.933 129 c HN 1.115 nan 8.230 nan 0.000 0.473 130 K N 3.649 124.332 120.400 0.472 0.000 2.508 130 K HA 0.808 5.128 4.320 0.000 0.000 0.260 130 K C -1.585 175.130 176.600 0.193 0.000 0.949 130 K CA -0.582 55.871 56.287 0.277 0.000 0.834 130 K CB 1.655 33.993 32.500 -0.270 0.000 1.365 130 K HN 0.906 nan 8.250 nan 0.000 0.437 131 Y N -1.723 118.525 120.300 -0.088 0.000 2.553 131 Y HA 0.519 5.069 4.550 0.000 0.000 0.347 131 Y C -1.266 174.598 175.900 -0.061 0.000 1.019 131 Y CA -1.036 56.986 58.100 -0.130 0.000 1.032 131 Y CB 2.148 40.418 38.460 -0.316 0.000 1.284 131 Y HN 0.526 nan 8.280 nan 0.000 0.466 132 T N 6.001 120.671 114.554 0.194 0.000 2.723 132 T HA 0.315 4.665 4.350 0.000 0.000 0.297 132 T C -2.531 172.211 174.700 0.070 0.000 0.925 132 T CA -1.152 61.021 62.100 0.122 0.000 1.030 132 T CB 0.532 69.501 68.868 0.168 0.000 0.905 132 T HN 0.472 nan 8.240 nan 0.000 0.502 133 P HA 0.284 nan 4.420 nan 0.000 0.274 133 P C -0.473 176.730 177.300 -0.162 0.000 1.246 133 P CA -0.489 62.540 63.100 -0.117 0.000 0.795 133 P CB 1.214 32.674 31.700 -0.399 0.000 1.006 134 E N -0.050 120.093 120.200 -0.096 0.000 2.179 134 E HA 0.470 4.820 4.350 0.000 0.000 0.275 134 E C -0.853 175.684 176.600 -0.105 0.000 0.945 134 E CA -0.501 55.840 56.400 -0.098 0.000 0.792 134 E CB 1.141 30.809 29.700 -0.054 0.000 1.125 134 E HN 0.435 nan 8.360 nan 0.000 0.397 135 C N 0.000 119.233 119.300 -0.111 0.000 2.653 135 C HA 0.000 4.460 4.460 0.000 0.000 0.325 135 C CA 0.000 58.968 59.018 -0.083 0.000 1.963 135 C CB 0.000 27.673 27.740 -0.112 0.000 2.134 135 C HN 0.000 nan 8.230 nan 0.000 0.568