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 1ajo_1_A DATA FIRST_RESID 3 DATA SEQUENCE GHEKVISLGF DASKGFHTYA FDWQPGYIKW YVDGVLKHTA TANIPSTPGK DATA SEQUENCE IMMNLWNGTG VDDWLGSYNG ANPLYAEYDW VKYTSNQTGG SFFEPFNSYN DATA SEQUENCE SGTWEKADGY SNGGVFNcTW RANNVNFTND GKLKLGLTSS AYNKFDcAEY DATA SEQUENCE RSTNIYGYGL YEVSMKPAKN TGIVSSFFTY TGPAHGTQWD EIDIEFLGKD DATA SEQUENCE TTKVQFNYYT NG 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 4.489 3.960 0.882 0.000 0.244 3 G C 0.000 174.406 174.900 -0.823 0.000 0.946 3 G CA 0.000 44.723 45.100 -0.629 0.000 0.502 4 H N 0.408 119.149 119.070 -0.549 0.000 2.505 4 H HA 0.367 5.450 4.556 0.878 0.000 0.260 4 H C -0.034 175.124 175.328 -0.283 0.000 1.232 4 H CA -0.604 55.198 56.048 -0.411 0.000 0.991 4 H CB 0.470 29.861 29.762 -0.618 0.000 1.729 4 H HN 0.285 nan 8.280 nan 0.000 0.561 5 E N 1.650 121.724 120.200 -0.210 0.000 2.415 5 E HA 0.149 5.028 4.350 0.882 0.000 0.263 5 E C 0.115 176.599 176.600 -0.192 0.000 0.995 5 E CA 0.049 56.328 56.400 -0.202 0.000 0.915 5 E CB 0.583 30.151 29.700 -0.220 0.000 0.951 5 E HN 0.110 nan 8.360 nan 0.000 0.449 6 K N 2.305 122.548 120.400 -0.262 0.000 2.545 6 K HA 0.342 5.191 4.320 0.882 0.000 0.252 6 K C -1.794 174.571 176.600 -0.391 0.000 0.948 6 K CA -0.721 55.356 56.287 -0.351 0.000 0.827 6 K CB 1.224 33.356 32.500 -0.613 0.000 1.128 6 K HN 0.294 nan 8.250 nan 0.000 0.429 7 V N 5.941 125.670 119.914 -0.309 0.000 2.370 7 V HA 0.465 5.114 4.120 0.882 0.000 0.279 7 V C -0.227 175.677 176.094 -0.317 0.000 1.029 7 V CA -0.801 61.307 62.300 -0.321 0.000 0.870 7 V CB 1.044 32.747 31.823 -0.200 0.000 0.984 7 V HN 0.620 nan 8.190 nan 0.000 0.451 8 I N 3.702 124.027 120.570 -0.409 0.000 2.377 8 I HA 0.307 5.006 4.170 0.882 0.000 0.293 8 I C 0.611 176.585 176.117 -0.238 0.000 0.987 8 I CA -0.103 61.022 61.300 -0.292 0.000 1.185 8 I CB 1.766 39.575 38.000 -0.318 0.000 1.341 8 I HN 0.611 nan 8.210 nan 0.000 0.455 9 S N 5.615 121.220 115.700 -0.158 0.000 2.516 9 S HA 0.228 5.227 4.470 0.882 0.000 0.282 9 S C 1.206 175.698 174.600 -0.179 0.000 1.286 9 S CA -0.275 57.835 58.200 -0.151 0.000 1.066 9 S CB 0.318 63.459 63.200 -0.098 0.000 0.884 9 S HN 0.509 nan 8.310 nan 0.000 0.491 10 L N 4.802 125.851 121.223 -0.290 0.000 2.270 10 L HA 0.219 5.088 4.340 0.882 0.000 0.210 10 L C 2.177 178.795 176.870 -0.419 0.000 1.104 10 L CA 0.561 55.099 54.840 -0.504 0.000 0.804 10 L CB -0.736 40.724 42.059 -0.997 0.000 0.937 10 L HN 1.017 nan 8.230 nan 0.000 0.450 11 G N 0.676 109.341 108.800 -0.226 0.000 2.155 11 G HA2 -0.330 4.159 3.960 0.882 0.000 0.257 11 G HA3 -0.330 4.159 3.960 0.882 0.000 0.257 11 G C 0.116 175.066 174.900 0.083 0.000 0.983 11 G CA 0.647 45.724 45.100 -0.038 0.000 0.676 11 G HN 0.405 nan 8.290 nan 0.000 0.528 12 F N -2.266 117.681 119.950 -0.005 0.000 2.686 12 F HA 0.718 5.770 4.527 0.875 0.000 0.311 12 F C -0.895 174.889 175.800 -0.027 0.000 1.128 12 F CA -2.124 55.871 58.000 -0.007 0.000 0.946 12 F CB 0.908 39.906 39.000 -0.003 0.000 1.336 12 F HN -0.062 nan 8.300 nan 0.000 0.457 13 D N 1.447 121.999 120.400 0.253 0.000 2.380 13 D HA 0.402 5.571 4.640 0.882 0.000 0.230 13 D C 0.982 177.418 176.300 0.228 0.000 1.154 13 D CA 0.243 54.323 54.000 0.133 0.000 0.859 13 D CB 1.759 42.604 40.800 0.075 0.000 1.045 13 D HN 0.844 nan 8.370 nan 0.000 0.495 14 A N 3.002 125.906 122.820 0.139 0.000 2.070 14 A HA -0.163 4.686 4.320 0.882 0.000 0.220 14 A C 1.995 179.549 177.584 -0.050 0.000 1.159 14 A CA 1.642 53.754 52.037 0.125 0.000 0.656 14 A CB -0.314 18.642 19.000 -0.073 0.000 0.800 14 A HN 0.582 nan 8.150 nan 0.000 0.453 15 S N -1.114 114.531 115.700 -0.091 0.000 2.561 15 S HA 0.027 5.026 4.470 0.882 0.000 0.225 15 S C 1.385 175.925 174.600 -0.100 0.000 0.977 15 S CA 0.658 58.768 58.200 -0.149 0.000 0.926 15 S CB -0.005 63.119 63.200 -0.127 0.000 0.769 15 S HN 0.374 nan 8.310 nan 0.000 0.533 16 K N 1.417 121.805 120.400 -0.020 0.000 2.426 16 K HA 0.377 5.226 4.320 0.882 0.000 0.193 16 K C 1.018 177.611 176.600 -0.012 0.000 1.028 16 K CA 0.558 56.845 56.287 -0.001 0.000 1.047 16 K CB 0.167 32.695 32.500 0.046 0.000 0.821 16 K HN 0.561 nan 8.250 nan 0.000 0.513 17 G N -0.212 108.561 108.800 -0.044 0.000 2.349 17 G HA2 0.323 4.812 3.960 0.882 0.000 0.294 17 G HA3 0.323 4.812 3.960 0.882 0.000 0.294 17 G C -1.659 173.147 174.900 -0.157 0.000 1.380 17 G CA -1.032 44.030 45.100 -0.063 0.000 0.811 17 G HN -0.083 nan 8.290 nan 0.000 0.519 18 F N 1.561 121.446 119.950 -0.108 0.000 2.412 18 F HA 0.546 5.601 4.527 0.879 0.000 0.348 18 F C 1.104 176.744 175.800 -0.265 0.000 1.102 18 F CA 0.280 58.219 58.000 -0.102 0.000 1.196 18 F CB 1.033 39.975 39.000 -0.097 0.000 1.144 18 F HN 0.232 nan 8.300 nan 0.000 0.541 19 H N 0.374 119.460 119.070 0.026 0.000 2.946 19 H HA 0.381 5.464 4.556 0.879 0.000 0.365 19 H C -0.894 174.285 175.328 -0.249 0.000 1.197 19 H CA -0.859 55.095 56.048 -0.158 0.000 1.131 19 H CB 2.287 31.886 29.762 -0.271 0.000 1.849 19 H HN 0.347 nan 8.280 nan 0.000 0.555 20 T N 2.389 116.837 114.554 -0.176 0.000 2.771 20 T HA 0.379 5.258 4.350 0.882 0.000 0.281 20 T C -0.708 173.863 174.700 -0.215 0.000 0.982 20 T CA -0.480 61.539 62.100 -0.135 0.000 0.978 20 T CB 0.009 68.909 68.868 0.053 0.000 0.930 20 T HN 0.233 nan 8.240 nan 0.000 0.447 21 Y N 1.121 121.543 120.300 0.204 0.000 2.509 21 Y HA 0.745 5.841 4.550 0.910 0.000 0.341 21 Y C 0.279 176.343 175.900 0.274 0.000 1.038 21 Y CA -0.991 57.311 58.100 0.337 0.000 1.089 21 Y CB 1.884 40.611 38.460 0.445 0.000 1.241 21 Y HN 0.831 nan 8.280 nan 0.000 0.468 22 A N 2.071 125.212 122.820 0.534 0.000 2.608 22 A HA 0.816 5.666 4.320 0.882 0.000 0.292 22 A C -2.087 175.776 177.584 0.465 0.000 1.066 22 A CA -0.770 51.498 52.037 0.384 0.000 0.676 22 A CB 0.957 20.149 19.000 0.319 0.000 1.277 22 A HN 0.715 nan 8.150 nan 0.000 0.413 23 F N -0.171 119.991 119.950 0.354 0.000 2.581 23 F HA 0.740 5.764 4.527 0.829 0.000 0.311 23 F C -0.935 175.013 175.800 0.248 0.000 1.113 23 F CA -1.124 56.893 58.000 0.028 0.000 0.935 23 F CB 1.595 40.273 39.000 -0.536 0.000 1.232 23 F HN 0.403 nan 8.300 nan 0.000 0.445 24 D N 2.910 123.574 120.400 0.440 0.000 2.317 24 D HA 0.159 5.328 4.640 0.882 0.000 0.234 24 D C -1.745 174.836 176.300 0.468 0.000 1.112 24 D CA 0.011 54.291 54.000 0.467 0.000 0.840 24 D CB 0.855 41.948 40.800 0.487 0.000 1.078 24 D HN 0.667 nan 8.370 nan 0.000 0.486 25 W N 5.851 127.355 121.300 0.340 0.000 2.294 25 W HA 0.392 5.592 4.660 0.901 0.000 0.314 25 W C -1.239 175.382 176.519 0.170 0.000 1.044 25 W CA -0.625 56.850 57.345 0.218 0.000 1.284 25 W CB 0.590 30.273 29.460 0.371 0.000 1.231 25 W HN 0.218 nan 8.180 nan 0.000 0.419 26 Q N 6.008 125.727 119.800 -0.135 0.000 2.458 26 Q HA 0.367 5.236 4.340 0.882 0.000 0.282 26 Q C -1.787 173.786 176.000 -0.711 0.000 1.106 26 Q CA -2.106 53.317 55.803 -0.633 0.000 0.814 26 Q CB 1.470 29.623 28.738 -0.976 0.000 1.425 26 Q HN 0.161 nan 8.270 nan 0.000 0.437 27 P HA -0.118 nan 4.420 nan 0.000 0.216 27 P C 0.713 177.852 177.300 -0.268 0.000 1.153 27 P CA 1.733 64.431 63.100 -0.671 0.000 0.858 27 P CB 0.254 31.564 31.700 -0.651 0.000 0.789 28 G N -3.114 105.513 108.800 -0.288 0.000 3.277 28 G HA2 0.281 4.770 3.960 0.882 0.000 0.243 28 G HA3 0.281 4.770 3.960 0.882 0.000 0.243 28 G C -0.297 174.611 174.900 0.013 0.000 1.107 28 G CA 0.051 45.095 45.100 -0.093 0.000 0.771 28 G HN 0.317 nan 8.290 nan 0.000 0.544 29 Y N -2.218 118.063 120.300 -0.032 0.000 2.713 29 Y HA 0.723 5.800 4.550 0.879 0.000 0.335 29 Y C -1.474 174.383 175.900 -0.072 0.000 1.222 29 Y CA -2.450 55.611 58.100 -0.065 0.000 1.061 29 Y CB 0.921 39.344 38.460 -0.062 0.000 1.314 29 Y HN -0.142 nan 8.280 nan 0.000 0.453 30 I N 1.946 122.555 120.570 0.065 0.000 2.499 30 I HA 0.459 5.158 4.170 0.882 0.000 0.288 30 I C -1.109 174.908 176.117 -0.167 0.000 1.048 30 I CA -0.833 60.343 61.300 -0.206 0.000 1.062 30 I CB 2.203 39.705 38.000 -0.829 0.000 1.238 30 I HN 0.514 nan 8.210 nan 0.000 0.426 31 K N 5.834 126.186 120.400 -0.079 0.000 2.292 31 K HA 0.480 5.329 4.320 0.882 0.000 0.257 31 K C -1.528 174.922 176.600 -0.251 0.000 0.940 31 K CA -0.656 55.552 56.287 -0.132 0.000 0.811 31 K CB 2.151 34.597 32.500 -0.090 0.000 1.120 31 K HN 0.433 nan 8.250 nan 0.000 0.428 32 W N 2.917 124.013 121.300 -0.340 0.000 2.551 32 W HA 0.335 5.504 4.660 0.849 0.000 0.330 32 W C -0.536 175.726 176.519 -0.429 0.000 1.063 32 W CA -0.566 56.562 57.345 -0.361 0.000 1.222 32 W CB 1.241 30.121 29.460 -0.967 0.000 1.349 32 W HN 0.502 nan 8.180 nan 0.000 0.536 33 Y N 0.517 121.012 120.300 0.324 0.000 2.499 33 Y HA 0.486 5.562 4.550 0.876 0.000 0.347 33 Y C -0.049 176.071 175.900 0.367 0.000 0.987 33 Y CA -1.095 57.185 58.100 0.300 0.000 1.044 33 Y CB 1.792 40.384 38.460 0.221 0.000 1.245 33 Y HN -0.094 nan 8.280 nan 0.000 0.461 34 V N 2.632 122.828 119.914 0.469 0.000 2.444 34 V HA 0.236 4.885 4.120 0.882 0.000 0.294 34 V C -0.769 175.485 176.094 0.267 0.000 1.022 34 V CA -1.193 61.326 62.300 0.364 0.000 0.850 34 V CB 1.345 33.419 31.823 0.418 0.000 0.992 34 V HN 0.924 nan 8.190 nan 0.000 0.426 35 D N 4.448 124.940 120.400 0.153 0.000 2.689 35 D HA -0.203 4.966 4.640 0.882 0.000 0.237 35 D C 1.337 177.730 176.300 0.154 0.000 1.148 35 D CA 1.624 55.704 54.000 0.134 0.000 0.656 35 D CB -0.981 39.902 40.800 0.139 0.000 1.050 35 D HN 1.415 nan 8.370 nan 0.000 0.426 36 G N -2.242 106.660 108.800 0.170 0.000 2.205 36 G HA2 -0.339 4.150 3.960 0.882 0.000 0.261 36 G HA3 -0.339 4.150 3.960 0.882 0.000 0.261 36 G C 0.416 175.463 174.900 0.245 0.000 0.980 36 G CA 0.357 45.535 45.100 0.130 0.000 0.632 36 G HN 0.626 nan 8.290 nan 0.000 0.533 37 V N 1.750 121.858 119.914 0.324 0.000 2.439 37 V HA 0.629 5.278 4.120 0.882 0.000 0.282 37 V C 0.667 176.990 176.094 0.381 0.000 1.039 37 V CA -0.839 61.655 62.300 0.324 0.000 0.913 37 V CB 1.643 33.607 31.823 0.235 0.000 0.983 37 V HN 0.423 nan 8.190 nan 0.000 0.460 38 L N 6.263 127.661 121.223 0.291 0.000 2.410 38 L HA 0.293 5.162 4.340 0.882 0.000 0.273 38 L C 1.023 177.933 176.870 0.067 0.000 1.144 38 L CA 0.851 55.697 54.840 0.011 0.000 0.863 38 L CB 0.296 42.350 42.059 -0.009 0.000 1.140 38 L HN 0.545 nan 8.230 nan 0.000 0.463 39 K N 2.782 123.225 120.400 0.071 0.000 2.399 39 K HA 0.175 5.024 4.320 0.882 0.000 0.196 39 K C -0.384 176.380 176.600 0.273 0.000 1.117 39 K CA 0.144 56.558 56.287 0.211 0.000 0.965 39 K CB 0.350 33.075 32.500 0.375 0.000 0.983 39 K HN 0.755 nan 8.250 nan 0.000 0.531 40 H N -0.813 118.307 119.070 0.083 0.000 3.112 40 H HA 0.313 5.397 4.556 0.880 0.000 0.347 40 H C -1.632 173.797 175.328 0.168 0.000 1.188 40 H CA -0.265 55.857 56.048 0.123 0.000 1.240 40 H CB 1.509 31.358 29.762 0.145 0.000 1.920 40 H HN -0.182 nan 8.280 nan 0.000 0.535 41 T N 3.228 117.470 114.554 -0.520 0.000 2.861 41 T HA 0.801 5.680 4.350 0.882 0.000 0.287 41 T C -0.878 173.597 174.700 -0.375 0.000 1.003 41 T CA -0.166 61.748 62.100 -0.311 0.000 0.977 41 T CB 1.291 70.035 68.868 -0.206 0.000 0.996 41 T HN 0.742 nan 8.240 nan 0.000 0.448 42 A N 1.467 124.235 122.820 -0.087 0.000 2.355 42 A HA 0.735 5.584 4.320 0.882 0.000 0.317 42 A C 0.846 178.429 177.584 -0.002 0.000 1.094 42 A CA -0.671 51.368 52.037 0.004 0.000 0.764 42 A CB 1.070 20.149 19.000 0.130 0.000 1.230 42 A HN 0.888 nan 8.150 nan 0.000 0.448 43 T N -1.405 113.168 114.554 0.031 0.000 2.986 43 T HA 0.500 5.379 4.350 0.882 0.000 0.264 43 T C 0.700 175.433 174.700 0.055 0.000 0.964 43 T CA 0.731 62.859 62.100 0.048 0.000 0.895 43 T CB -0.040 68.859 68.868 0.050 0.000 1.163 43 T HN 1.368 nan 8.240 nan 0.000 0.517 44 A N 2.694 125.563 122.820 0.081 0.000 2.366 44 A HA 0.519 5.368 4.320 0.882 0.000 0.272 44 A C 0.416 178.066 177.584 0.110 0.000 1.135 44 A CA -0.636 51.456 52.037 0.093 0.000 0.804 44 A CB -0.342 18.722 19.000 0.106 0.000 1.064 44 A HN 0.486 nan 8.150 nan 0.000 0.499 45 N N 1.313 120.075 118.700 0.103 0.000 2.637 45 N HA -0.146 5.123 4.740 0.882 0.000 0.287 45 N C -0.565 175.041 175.510 0.161 0.000 1.130 45 N CA 0.636 53.760 53.050 0.123 0.000 0.764 45 N CB -0.817 37.751 38.487 0.135 0.000 0.935 45 N HN 0.497 nan 8.380 nan 0.000 0.558 46 I N 1.560 122.196 120.570 0.109 0.000 2.371 46 I HA 0.253 4.952 4.170 0.882 0.000 0.290 46 I C -1.447 174.788 176.117 0.198 0.000 1.028 46 I CA -2.180 59.168 61.300 0.079 0.000 1.345 46 I CB 0.179 38.211 38.000 0.054 0.000 1.407 46 I HN 0.069 nan 8.210 nan 0.000 0.501 47 P HA -0.000 nan 4.420 nan 0.000 0.269 47 P C 0.337 177.917 177.300 0.467 0.000 1.205 47 P CA 0.270 63.517 63.100 0.245 0.000 0.780 47 P CB 0.456 32.181 31.700 0.042 0.000 0.858 48 S N -2.671 113.238 115.700 0.349 0.000 2.817 48 S HA 0.117 5.116 4.470 0.882 0.000 0.262 48 S C 0.168 174.835 174.600 0.112 0.000 1.051 48 S CA -0.260 58.084 58.200 0.240 0.000 1.185 48 S CB -0.506 62.803 63.200 0.182 0.000 1.152 48 S HN 0.354 nan 8.310 nan 0.000 0.653 49 T N 5.514 120.183 114.554 0.192 0.000 2.806 49 T HA 0.513 5.392 4.350 0.882 0.000 0.290 49 T C -2.841 171.972 174.700 0.188 0.000 0.966 49 T CA -1.265 60.899 62.100 0.108 0.000 1.060 49 T CB 1.040 69.950 68.868 0.070 0.000 0.927 49 T HN 0.139 nan 8.240 nan 0.000 0.485 50 P HA 0.307 nan 4.420 nan 0.000 0.265 50 P C 0.082 177.436 177.300 0.090 0.000 1.187 50 P CA 0.002 63.178 63.100 0.126 0.000 0.766 50 P CB 0.484 32.180 31.700 -0.006 0.000 0.820 51 G N 1.544 110.420 108.800 0.127 0.000 2.733 51 G HA2 0.535 5.024 3.960 0.882 0.000 0.288 51 G HA3 0.535 5.024 3.960 0.882 0.000 0.288 51 G C -1.199 173.709 174.900 0.014 0.000 1.373 51 G CA -0.902 44.201 45.100 0.006 0.000 0.895 51 G HN 0.276 nan 8.290 nan 0.000 0.479 52 K N -0.369 119.997 120.400 -0.057 0.000 2.154 52 K HA 0.436 5.285 4.320 0.882 0.000 0.264 52 K C -0.260 176.348 176.600 0.013 0.000 1.008 52 K CA -0.239 56.031 56.287 -0.029 0.000 0.937 52 K CB 1.760 34.193 32.500 -0.113 0.000 1.002 52 K HN 0.252 nan 8.250 nan 0.000 0.469 53 I N 3.631 124.252 120.570 0.085 0.000 2.371 53 I HA 0.196 4.895 4.170 0.882 0.000 0.290 53 I C -0.026 176.058 176.117 -0.055 0.000 1.028 53 I CA 0.036 61.352 61.300 0.026 0.000 1.345 53 I CB 0.598 38.745 38.000 0.246 0.000 1.407 53 I HN 0.365 nan 8.210 nan 0.000 0.501 54 M N 7.068 126.428 119.600 -0.401 0.000 2.572 54 M HA 0.583 5.592 4.480 0.882 0.000 0.299 54 M C -1.142 174.921 176.300 -0.394 0.000 1.205 54 M CA -0.664 54.334 55.300 -0.503 0.000 0.876 54 M CB 2.732 34.662 32.600 -1.116 0.000 1.728 54 M HN 0.441 nan 8.290 nan 0.000 0.458 55 M N 2.704 122.241 119.600 -0.105 0.000 2.326 55 M HA 0.440 5.449 4.480 0.882 0.000 0.292 55 M C -1.108 175.288 176.300 0.161 0.000 1.081 55 M CA -0.463 54.879 55.300 0.071 0.000 0.919 55 M CB 2.463 34.889 32.600 -0.290 0.000 1.634 55 M HN 0.821 nan 8.290 nan 0.000 0.451 56 N N 2.173 121.115 118.700 0.403 0.000 2.972 56 N HA 0.852 6.121 4.740 0.882 0.000 0.262 56 N C -2.146 173.676 175.510 0.520 0.000 1.478 56 N CA -0.959 52.350 53.050 0.433 0.000 0.841 56 N CB 1.510 40.294 38.487 0.496 0.000 1.512 56 N HN 0.554 nan 8.380 nan 0.000 0.548 57 L N 0.019 121.566 121.223 0.541 0.000 2.516 57 L HA 0.793 5.662 4.340 0.882 0.000 0.267 57 L C -1.895 175.214 176.870 0.398 0.000 0.957 57 L CA -0.296 54.730 54.840 0.311 0.000 0.860 57 L CB 1.016 43.188 42.059 0.189 0.000 1.265 57 L HN 0.811 nan 8.230 nan 0.000 0.403 58 W N 3.121 124.448 121.300 0.045 0.000 3.025 58 W HA 0.498 5.649 4.660 0.818 0.000 0.343 58 W C -1.523 174.815 176.519 -0.302 0.000 1.246 58 W CA -0.720 56.580 57.345 -0.076 0.000 1.178 58 W CB 1.080 30.598 29.460 0.096 0.000 1.463 58 W HN 0.691 nan 8.180 nan 0.000 0.578 59 N N 0.911 119.492 118.700 -0.197 0.000 2.405 59 N HA 0.593 5.862 4.740 0.882 0.000 0.299 59 N C -0.337 175.094 175.510 -0.132 0.000 1.075 59 N CA -0.347 52.360 53.050 -0.572 0.000 0.884 59 N CB 2.413 40.154 38.487 -1.243 0.000 1.194 59 N HN 0.681 nan 8.380 nan 0.000 0.491 60 G N -1.018 107.680 108.800 -0.169 0.000 2.509 60 G HA2 0.552 5.041 3.960 0.882 0.000 0.328 60 G HA3 0.552 5.041 3.960 0.882 0.000 0.328 60 G C -1.095 173.812 174.900 0.012 0.000 1.194 60 G CA -0.468 44.673 45.100 0.069 0.000 0.967 60 G HN 0.619 nan 8.290 nan 0.000 0.488 61 T N -2.340 112.248 114.554 0.055 0.000 2.933 61 T HA 0.520 5.399 4.350 0.882 0.000 0.305 61 T C 0.849 175.585 174.700 0.060 0.000 1.092 61 T CA 1.095 63.225 62.100 0.050 0.000 1.008 61 T CB 0.924 69.823 68.868 0.052 0.000 1.102 61 T HN 2.219 nan 8.240 nan 0.000 0.469 62 G N 1.724 110.556 108.800 0.054 0.000 2.148 62 G HA2 -0.214 4.276 3.960 0.882 0.000 0.254 62 G HA3 -0.214 4.276 3.960 0.882 0.000 0.254 62 G C 0.398 175.346 174.900 0.080 0.000 0.981 62 G CA 0.602 45.736 45.100 0.057 0.000 0.670 62 G HN 1.786 nan 8.290 nan 0.000 0.528 63 V N -3.020 116.954 119.914 0.100 0.000 2.778 63 V HA 0.429 5.078 4.120 0.882 0.000 0.356 63 V C 1.156 177.321 176.094 0.120 0.000 1.283 63 V CA 0.257 62.657 62.300 0.166 0.000 1.247 63 V CB 0.604 32.628 31.823 0.334 0.000 1.408 63 V HN -0.011 nan 8.190 nan 0.000 0.620 64 D N 1.384 121.821 120.400 0.061 0.000 2.149 64 D HA -0.158 5.011 4.640 0.882 0.000 0.198 64 D C 1.606 177.922 176.300 0.027 0.000 0.990 64 D CA 1.862 55.874 54.000 0.020 0.000 0.839 64 D CB 0.118 40.925 40.800 0.011 0.000 0.948 64 D HN 0.461 nan 8.370 nan 0.000 0.460 65 D N -0.973 119.465 120.400 0.064 0.000 2.144 65 D HA -0.113 5.056 4.640 0.882 0.000 0.200 65 D C 1.730 178.107 176.300 0.128 0.000 0.978 65 D CA 0.487 54.529 54.000 0.070 0.000 0.833 65 D CB -0.167 40.672 40.800 0.067 0.000 0.961 65 D HN 0.300 nan 8.370 nan 0.000 0.470 66 W N 0.923 122.195 121.300 -0.048 0.000 2.452 66 W HA 0.070 5.247 4.660 0.861 0.000 0.313 66 W C 1.636 178.105 176.519 -0.084 0.000 1.176 66 W CA 0.917 58.224 57.345 -0.062 0.000 1.350 66 W CB -0.530 28.902 29.460 -0.047 0.000 1.148 66 W HN -0.127 nan 8.180 nan 0.000 0.498 67 L N 0.783 121.813 121.223 -0.322 0.000 2.585 67 L HA 0.345 5.214 4.340 0.882 0.000 0.226 67 L C 1.123 177.818 176.870 -0.292 0.000 1.113 67 L CA 0.430 54.955 54.840 -0.525 0.000 0.876 67 L CB -1.113 40.561 42.059 -0.642 0.000 1.072 67 L HN 0.162 nan 8.230 nan 0.000 0.468 68 G N 0.440 109.143 108.800 -0.161 0.000 2.787 68 G HA2 -0.210 4.279 3.960 0.882 0.000 0.685 68 G HA3 -0.210 4.279 3.960 0.882 0.000 0.685 68 G C -0.231 174.617 174.900 -0.088 0.000 1.437 68 G CA -0.396 44.640 45.100 -0.108 0.000 0.872 68 G HN 0.205 nan 8.290 nan 0.000 0.566 69 S N 0.131 115.797 115.700 -0.056 0.000 2.565 69 S HA 0.476 5.475 4.470 0.882 0.000 0.276 69 S C -0.078 174.512 174.600 -0.016 0.000 1.326 69 S CA -0.451 57.729 58.200 -0.033 0.000 1.045 69 S CB 1.556 64.738 63.200 -0.029 0.000 0.918 69 S HN 1.209 nan 8.310 nan 0.000 0.505 70 Y N 3.277 123.480 120.300 -0.162 0.000 2.377 70 Y HA 0.246 5.330 4.550 0.891 0.000 0.330 70 Y C 0.895 176.688 175.900 -0.178 0.000 1.108 70 Y CA -1.155 56.816 58.100 -0.214 0.000 1.308 70 Y CB 0.443 38.728 38.460 -0.291 0.000 1.216 70 Y HN 0.782 nan 8.280 nan 0.000 0.518 71 N N 2.878 121.201 118.700 -0.630 0.000 2.238 71 N HA 0.174 5.443 4.740 0.882 0.000 0.222 71 N C 1.099 176.184 175.510 -0.708 0.000 1.133 71 N CA 0.324 53.065 53.050 -0.515 0.000 0.854 71 N CB 0.191 38.509 38.487 -0.281 0.000 1.041 71 N HN 0.947 nan 8.380 nan 0.000 0.510 72 G N -0.661 107.278 108.800 -1.434 0.000 2.184 72 G HA2 -0.279 4.211 3.960 0.882 0.000 0.264 72 G HA3 -0.279 4.211 3.960 0.882 0.000 0.264 72 G C 0.379 175.034 174.900 -0.409 0.000 0.975 72 G CA 0.199 44.774 45.100 -0.876 0.000 0.642 72 G HN 0.877 nan 8.290 nan 0.000 0.536 73 A N 0.118 122.691 122.820 -0.412 0.000 2.567 73 A HA 0.504 5.353 4.320 0.882 0.000 0.240 73 A C 0.545 178.126 177.584 -0.004 0.000 1.053 73 A CA 1.366 53.327 52.037 -0.128 0.000 0.755 73 A CB -0.251 18.684 19.000 -0.107 0.000 0.978 73 A HN 2.157 nan 8.150 nan 0.000 0.507 74 N N 1.108 119.819 118.700 0.018 0.000 3.043 74 N HA 0.666 5.935 4.740 0.882 0.000 0.243 74 N C -3.198 172.311 175.510 -0.001 0.000 1.347 74 N CA -1.312 51.750 53.050 0.020 0.000 0.896 74 N CB 1.080 39.635 38.487 0.113 0.000 1.501 74 N HN 0.381 nan 8.380 nan 0.000 0.504 75 P HA 0.419 nan 4.420 nan 0.000 0.277 75 P C -1.180 175.920 177.300 -0.333 0.000 1.240 75 P CA -0.398 62.578 63.100 -0.206 0.000 0.798 75 P CB 1.025 32.570 31.700 -0.259 0.000 0.979 76 L N 1.864 122.801 121.223 -0.477 0.000 2.381 76 L HA 0.511 5.380 4.340 0.882 0.000 0.268 76 L C -0.845 175.719 176.870 -0.510 0.000 0.997 76 L CA -0.888 53.738 54.840 -0.358 0.000 0.818 76 L CB 1.611 43.563 42.059 -0.178 0.000 1.310 76 L HN 0.373 nan 8.230 nan 0.000 0.416 77 Y N 0.730 121.002 120.300 -0.047 0.000 2.492 77 Y HA 0.726 5.802 4.550 0.876 0.000 0.346 77 Y C -0.054 175.792 175.900 -0.090 0.000 0.997 77 Y CA -0.869 57.200 58.100 -0.052 0.000 1.025 77 Y CB 2.233 40.664 38.460 -0.047 0.000 1.263 77 Y HN 0.544 nan 8.280 nan 0.000 0.454 78 A N 2.319 125.184 122.820 0.074 0.000 2.331 78 A HA 0.810 5.660 4.320 0.882 0.000 0.320 78 A C -0.929 176.595 177.584 -0.099 0.000 1.138 78 A CA -0.708 51.287 52.037 -0.071 0.000 0.790 78 A CB 0.935 19.917 19.000 -0.029 0.000 1.206 78 A HN 0.809 nan 8.150 nan 0.000 0.470 79 E N 0.330 120.344 120.200 -0.310 0.000 2.256 79 E HA 0.569 5.448 4.350 0.882 0.000 0.267 79 E C -1.955 174.442 176.600 -0.338 0.000 0.892 79 E CA -0.430 55.871 56.400 -0.164 0.000 0.775 79 E CB 2.172 31.896 29.700 0.040 0.000 1.207 79 E HN 0.607 nan 8.360 nan 0.000 0.420 80 Y N 0.747 121.073 120.300 0.042 0.000 2.346 80 Y HA 0.151 5.190 4.550 0.814 0.000 0.332 80 Y C 0.386 176.402 175.900 0.193 0.000 0.985 80 Y CA -0.782 57.373 58.100 0.092 0.000 1.112 80 Y CB 1.553 39.946 38.460 -0.111 0.000 1.170 80 Y HN 0.568 nan 8.280 nan 0.000 0.447 81 D N 2.896 123.498 120.400 0.337 0.000 2.277 81 D HA 0.017 5.186 4.640 0.882 0.000 0.209 81 D C -0.347 176.202 176.300 0.414 0.000 0.970 81 D CA 1.140 55.270 54.000 0.217 0.000 0.874 81 D CB 0.548 41.232 40.800 -0.194 0.000 0.982 81 D HN 0.556 nan 8.370 nan 0.000 0.504 82 W N -1.208 120.308 121.300 0.361 0.000 3.057 82 W HA 0.522 5.725 4.660 0.904 0.000 0.328 82 W C -1.957 174.615 176.519 0.089 0.000 1.232 82 W CA -0.866 56.498 57.345 0.031 0.000 1.187 82 W CB 0.316 29.703 29.460 -0.123 0.000 1.417 82 W HN -0.424 nan 8.180 nan 0.000 0.569 83 V N 1.772 121.835 119.914 0.249 0.000 2.760 83 V HA 0.523 5.172 4.120 0.882 0.000 0.309 83 V C -0.650 175.625 176.094 0.301 0.000 1.077 83 V CA -0.827 61.669 62.300 0.328 0.000 0.910 83 V CB 2.080 34.162 31.823 0.432 0.000 1.008 83 V HN 0.497 nan 8.190 nan 0.000 0.424 84 K N 3.298 123.903 120.400 0.341 0.000 2.443 84 K HA 0.583 5.432 4.320 0.882 0.000 0.252 84 K C -2.171 174.376 176.600 -0.088 0.000 0.933 84 K CA -0.681 55.686 56.287 0.133 0.000 0.792 84 K CB 2.072 34.757 32.500 0.309 0.000 1.185 84 K HN 0.645 nan 8.250 nan 0.000 0.425 85 Y N 2.065 122.008 120.300 -0.595 0.000 2.331 85 Y HA 0.373 5.454 4.550 0.885 0.000 0.334 85 Y C -1.300 174.343 175.900 -0.429 0.000 0.960 85 Y CA -0.490 57.223 58.100 -0.645 0.000 1.130 85 Y CB 1.918 39.830 38.460 -0.915 0.000 1.164 85 Y HN 0.475 nan 8.280 nan 0.000 0.458 86 T N 5.265 119.354 114.554 -0.774 0.000 2.801 86 T HA 0.242 5.121 4.350 0.882 0.000 0.306 86 T C -0.186 173.984 174.700 -0.883 0.000 1.020 86 T CA -0.375 61.341 62.100 -0.641 0.000 0.948 86 T CB 0.640 69.312 68.868 -0.327 0.000 0.962 86 T HN 0.655 nan 8.240 nan 0.000 0.465 87 S N 2.229 117.416 115.700 -0.855 0.000 2.576 87 S HA 0.117 5.116 4.470 0.882 0.000 0.276 87 S C 1.382 175.838 174.600 -0.240 0.000 1.339 87 S CA -0.597 57.247 58.200 -0.593 0.000 1.039 87 S CB 0.377 63.431 63.200 -0.244 0.000 0.902 87 S HN 0.593 nan 8.310 nan 0.000 0.516 88 N N 1.574 120.213 118.700 -0.102 0.000 2.409 88 N HA 0.006 5.275 4.740 0.882 0.000 0.179 88 N C 0.327 175.820 175.510 -0.029 0.000 1.032 88 N CA 0.514 53.534 53.050 -0.050 0.000 0.898 88 N CB -0.014 38.467 38.487 -0.010 0.000 0.971 88 N HN 0.764 nan 8.380 nan 0.000 0.441 89 Q N -0.540 119.258 119.800 -0.002 0.000 2.235 89 Q HA 0.436 5.305 4.340 0.882 0.000 0.256 89 Q C -0.628 175.371 176.000 -0.001 0.000 0.951 89 Q CA -0.731 55.077 55.803 0.009 0.000 0.890 89 Q CB 0.929 29.692 28.738 0.040 0.000 1.279 89 Q HN -0.118 nan 8.270 nan 0.000 0.444 90 T N 1.315 115.868 114.554 -0.003 0.000 2.932 90 T HA 0.341 5.221 4.350 0.882 0.000 0.312 90 T C 1.053 175.766 174.700 0.021 0.000 1.071 90 T CA 0.661 62.760 62.100 -0.002 0.000 1.128 90 T CB 0.361 69.227 68.868 -0.004 0.000 0.984 90 T HN 1.110 nan 8.240 nan 0.000 0.549 91 G N 1.172 109.989 108.800 0.028 0.000 2.160 91 G HA2 -0.182 4.308 3.960 0.882 0.000 0.251 91 G HA3 -0.182 4.308 3.960 0.882 0.000 0.251 91 G C 0.776 175.735 174.900 0.098 0.000 1.008 91 G CA 0.282 45.413 45.100 0.052 0.000 0.724 91 G HN 1.193 nan 8.290 nan 0.000 0.514 92 G N -0.965 107.910 108.800 0.125 0.000 2.759 92 G HA2 0.435 4.924 3.960 0.882 0.000 0.208 92 G HA3 0.435 4.924 3.960 0.882 0.000 0.208 92 G C 0.734 175.847 174.900 0.355 0.000 1.076 92 G CA 1.061 46.314 45.100 0.255 0.000 0.789 92 G HN 0.678 nan 8.290 nan 0.000 0.546 93 S N 0.350 116.133 115.700 0.137 0.000 2.585 93 S HA 0.601 5.601 4.470 0.882 0.000 0.273 93 S C -0.587 174.157 174.600 0.240 0.000 1.339 93 S CA -0.065 58.158 58.200 0.038 0.000 1.028 93 S CB 0.545 63.676 63.200 -0.115 0.000 0.906 93 S HN 0.558 nan 8.310 nan 0.000 0.528 94 F N 0.163 120.181 119.950 0.113 0.000 2.693 94 F HA 0.770 5.818 4.527 0.869 0.000 0.309 94 F C -1.861 174.060 175.800 0.203 0.000 1.129 94 F CA -1.667 56.417 58.000 0.140 0.000 0.948 94 F CB 0.984 40.062 39.000 0.130 0.000 1.315 94 F HN 0.408 nan 8.300 nan 0.000 0.447 95 F N 2.476 122.521 119.950 0.159 0.000 2.536 95 F HA 0.649 5.708 4.527 0.887 0.000 0.322 95 F C -1.169 174.786 175.800 0.259 0.000 1.144 95 F CA -0.671 57.364 58.000 0.058 0.000 0.924 95 F CB 1.694 40.671 39.000 -0.038 0.000 1.181 95 F HN 0.704 nan 8.300 nan 0.000 0.438 96 E N 8.578 128.558 120.200 -0.367 0.000 2.141 96 E HA 0.461 5.340 4.350 0.882 0.000 0.259 96 E C -2.438 173.648 176.600 -0.856 0.000 0.883 96 E CA -2.608 53.591 56.400 -0.334 0.000 0.744 96 E CB 1.628 31.384 29.700 0.093 0.000 1.150 96 E HN 0.301 nan 8.360 nan 0.000 0.420 97 P HA 0.071 nan 4.420 nan 0.000 0.235 97 P C -0.487 176.780 177.300 -0.055 0.000 1.177 97 P CA 0.041 62.938 63.100 -0.338 0.000 0.785 97 P CB -0.033 31.629 31.700 -0.062 0.000 0.885 98 F N -0.738 119.282 119.950 0.115 0.000 3.030 98 F HA -0.167 4.882 4.527 0.871 0.000 0.309 98 F C 1.073 177.005 175.800 0.220 0.000 0.941 98 F CA -0.088 58.044 58.000 0.220 0.000 1.082 98 F CB -3.287 35.847 39.000 0.224 0.000 1.113 98 F HN 0.008 nan 8.300 nan 0.000 0.716 99 N N 0.111 118.945 118.700 0.223 0.000 2.250 99 N HA 0.036 5.305 4.740 0.882 0.000 0.181 99 N C 0.983 176.501 175.510 0.012 0.000 1.017 99 N CA 1.370 54.498 53.050 0.131 0.000 0.866 99 N CB 0.253 38.783 38.487 0.073 0.000 0.985 99 N HN 0.604 nan 8.380 nan 0.000 0.429 100 S N -1.799 113.774 115.700 -0.213 0.000 2.636 100 S HA 0.211 5.210 4.470 0.882 0.000 0.268 100 S C -1.350 172.688 174.600 -0.938 0.000 1.159 100 S CA -0.957 56.842 58.200 -0.668 0.000 0.815 100 S CB 1.200 64.241 63.200 -0.265 0.000 1.130 100 S HN 0.079 nan 8.310 nan 0.000 0.471 101 Y N 2.745 122.356 120.300 -1.150 0.000 2.544 101 Y HA 0.509 5.587 4.550 0.880 0.000 0.330 101 Y C -0.043 175.816 175.900 -0.068 0.000 1.136 101 Y CA -0.538 57.281 58.100 -0.468 0.000 1.417 101 Y CB 0.297 38.706 38.460 -0.085 0.000 1.229 101 Y HN 0.819 nan 8.280 nan 0.000 0.532 102 N N 3.598 122.312 118.700 0.023 0.000 2.626 102 N HA 0.075 5.344 4.740 0.882 0.000 0.242 102 N C 0.302 175.696 175.510 -0.194 0.000 1.005 102 N CA 0.238 53.248 53.050 -0.067 0.000 0.905 102 N CB 0.848 39.428 38.487 0.156 0.000 1.128 102 N HN 0.667 nan 8.380 nan 0.000 0.512 103 S N 1.059 116.438 115.700 -0.535 0.000 2.474 103 S HA -0.033 4.966 4.470 0.882 0.000 0.235 103 S C 1.817 176.335 174.600 -0.138 0.000 0.997 103 S CA 0.886 58.837 58.200 -0.414 0.000 0.949 103 S CB -0.255 62.706 63.200 -0.399 0.000 0.766 103 S HN 0.472 nan 8.310 nan 0.000 0.517 104 G N 1.757 110.490 108.800 -0.113 0.000 2.422 104 G HA2 -0.071 4.418 3.960 0.882 0.000 0.218 104 G HA3 -0.071 4.418 3.960 0.882 0.000 0.218 104 G C 1.543 176.370 174.900 -0.122 0.000 1.140 104 G CA 1.336 46.382 45.100 -0.090 0.000 0.775 104 G HN 0.730 nan 8.290 nan 0.000 0.545 105 T N -4.926 109.546 114.554 -0.136 0.000 2.971 105 T HA 0.281 5.160 4.350 0.882 0.000 0.252 105 T C 0.307 174.668 174.700 -0.565 0.000 1.022 105 T CA -0.519 61.359 62.100 -0.370 0.000 0.980 105 T CB 0.250 68.845 68.868 -0.454 0.000 1.044 105 T HN 0.248 nan 8.240 nan 0.000 0.501 106 W N 1.437 122.693 121.300 -0.074 0.000 2.975 106 W HA 0.717 5.893 4.660 0.859 0.000 0.342 106 W C -0.565 175.947 176.519 -0.012 0.000 1.168 106 W CA -0.880 56.372 57.345 -0.155 0.000 1.141 106 W CB 1.336 30.570 29.460 -0.376 0.000 1.445 106 W HN 0.153 nan 8.180 nan 0.000 0.560 107 E N 1.205 121.500 120.200 0.159 0.000 2.340 107 E HA 0.478 5.357 4.350 0.882 0.000 0.273 107 E C -1.447 175.261 176.600 0.181 0.000 0.891 107 E CA -0.960 55.583 56.400 0.238 0.000 0.757 107 E CB 1.830 31.618 29.700 0.148 0.000 1.231 107 E HN 0.451 nan 8.360 nan 0.000 0.439 108 K N 1.632 122.169 120.400 0.229 0.000 2.156 108 K HA 0.542 5.391 4.320 0.882 0.000 0.271 108 K C -0.206 176.439 176.600 0.075 0.000 0.995 108 K CA -0.624 55.759 56.287 0.161 0.000 0.890 108 K CB 1.708 34.254 32.500 0.076 0.000 1.073 108 K HN 0.571 nan 8.250 nan 0.000 0.454 109 A N 2.309 125.108 122.820 -0.035 0.000 2.445 109 A HA 0.153 5.003 4.320 0.882 0.000 0.242 109 A C -0.475 177.129 177.584 0.034 0.000 1.075 109 A CA 0.208 52.191 52.037 -0.090 0.000 0.777 109 A CB 0.171 18.813 19.000 -0.597 0.000 1.013 109 A HN 0.797 nan 8.150 nan 0.000 0.493 110 D N -0.584 119.885 120.400 0.116 0.000 2.931 110 D HA 0.474 5.644 4.640 0.882 0.000 0.215 110 D C 0.313 176.712 176.300 0.165 0.000 1.297 110 D CA 0.961 55.035 54.000 0.124 0.000 0.892 110 D CB 0.962 41.834 40.800 0.120 0.000 1.642 110 D HN 1.365 nan 8.370 nan 0.000 0.560 111 G N 1.960 110.818 108.800 0.097 0.000 2.175 111 G HA2 -0.187 4.302 3.960 0.882 0.000 0.244 111 G HA3 -0.187 4.302 3.960 0.882 0.000 0.244 111 G C -0.222 174.777 174.900 0.166 0.000 0.982 111 G CA 0.719 45.892 45.100 0.120 0.000 0.641 111 G HN 0.826 nan 8.290 nan 0.000 0.527 112 Y N -0.987 119.369 120.300 0.095 0.000 2.677 112 Y HA 0.861 5.939 4.550 0.880 0.000 0.334 112 Y C -0.158 175.709 175.900 -0.054 0.000 1.154 112 Y CA -1.155 56.967 58.100 0.037 0.000 1.070 112 Y CB 1.006 39.502 38.460 0.061 0.000 1.294 112 Y HN 0.534 nan 8.280 nan 0.000 0.475 113 S N 0.199 115.909 115.700 0.017 0.000 2.568 113 S HA 0.378 5.377 4.470 0.882 0.000 0.302 113 S C -0.156 174.431 174.600 -0.022 0.000 1.082 113 S CA -0.705 57.343 58.200 -0.254 0.000 1.009 113 S CB 1.006 64.093 63.200 -0.189 0.000 1.069 113 S HN 0.753 nan 8.310 nan 0.000 0.500 114 N N 1.998 120.545 118.700 -0.256 0.000 2.409 114 N HA 0.205 5.474 4.740 0.882 0.000 0.179 114 N C 1.065 176.468 175.510 -0.178 0.000 1.032 114 N CA 1.105 54.011 53.050 -0.242 0.000 0.898 114 N CB -0.639 37.305 38.487 -0.905 0.000 0.971 114 N HN 0.990 nan 8.380 nan 0.000 0.441 115 G N -1.150 107.580 108.800 -0.117 0.000 2.752 115 G HA2 0.136 4.625 3.960 0.882 0.000 0.234 115 G HA3 0.136 4.625 3.960 0.882 0.000 0.234 115 G C 0.594 175.522 174.900 0.048 0.000 1.367 115 G CA -0.114 44.970 45.100 -0.027 0.000 0.879 115 G HN 0.889 nan 8.290 nan 0.000 0.563 116 G N -2.368 106.457 108.800 0.041 0.000 2.559 116 G HA2 0.003 4.492 3.960 0.882 0.000 0.282 116 G HA3 0.003 4.492 3.960 0.882 0.000 0.282 116 G C 1.833 176.775 174.900 0.070 0.000 1.177 116 G CA 2.666 47.802 45.100 0.060 0.000 0.960 116 G HN 2.527 nan 8.290 nan 0.000 0.540 117 V N -1.833 118.120 119.914 0.065 0.000 3.129 117 V HA 0.518 5.167 4.120 0.882 0.000 0.259 117 V C 1.446 177.495 176.094 -0.076 0.000 1.116 117 V CA 1.289 63.590 62.300 0.001 0.000 1.127 117 V CB -0.620 31.203 31.823 -0.000 0.000 0.742 117 V HN 0.593 nan 8.190 nan 0.000 0.474 118 F N 2.789 122.620 119.950 -0.198 0.000 2.502 118 F HA 0.395 5.434 4.527 0.854 0.000 0.371 118 F C 1.084 176.797 175.800 -0.146 0.000 1.083 118 F CA -0.081 57.757 58.000 -0.270 0.000 1.174 118 F CB 0.124 38.842 39.000 -0.471 0.000 1.096 118 F HN 0.057 nan 8.300 nan 0.000 0.545 119 N N 3.587 122.324 118.700 0.060 0.000 2.538 119 N HA 0.239 5.508 4.740 0.882 0.000 0.291 119 N C -1.450 174.077 175.510 0.029 0.000 1.323 119 N CA -0.182 52.892 53.050 0.040 0.000 0.934 119 N CB 0.095 38.616 38.487 0.058 0.000 1.255 119 N HN 0.575 nan 8.380 nan 0.000 0.509 120 c N -2.533 116.021 118.600 -0.077 0.000 3.311 120 c HA 0.691 5.790 4.570 0.882 0.000 0.325 120 c C -0.219 173.671 174.090 -0.333 0.000 1.352 120 c CA -0.894 55.364 56.329 -0.117 0.000 1.308 120 c CB 1.085 43.539 42.510 -0.093 0.000 1.619 120 c HN 0.198 nan 8.230 nan 0.000 0.469 121 T N 1.411 115.795 114.554 -0.283 0.000 2.795 121 T HA 0.461 5.340 4.350 0.882 0.000 0.282 121 T C -0.524 173.978 174.700 -0.330 0.000 0.980 121 T CA 0.152 62.040 62.100 -0.353 0.000 1.012 121 T CB 0.445 69.218 68.868 -0.158 0.000 0.936 121 T HN 0.695 nan 8.240 nan 0.000 0.457 122 W N 3.134 124.301 121.300 -0.221 0.000 2.216 122 W HA 0.403 5.594 4.660 0.885 0.000 0.326 122 W C 0.810 177.243 176.519 -0.143 0.000 1.319 122 W CA -0.925 56.288 57.345 -0.219 0.000 1.213 122 W CB 0.513 29.730 29.460 -0.405 0.000 1.171 122 W HN 0.115 nan 8.180 nan 0.000 0.557 123 R N 2.171 122.777 120.500 0.177 0.000 2.575 123 R HA 0.381 5.250 4.340 0.882 0.000 0.293 123 R C 0.631 176.982 176.300 0.084 0.000 0.983 123 R CA -0.642 55.517 56.100 0.099 0.000 0.887 123 R CB 1.473 31.811 30.300 0.063 0.000 1.184 123 R HN 0.665 nan 8.270 nan 0.000 0.445 124 A N 2.458 125.315 122.820 0.063 0.000 1.972 124 A HA -0.188 4.661 4.320 0.882 0.000 0.219 124 A C 1.349 178.937 177.584 0.007 0.000 1.169 124 A CA 1.312 53.367 52.037 0.030 0.000 0.635 124 A CB -0.204 18.817 19.000 0.036 0.000 0.810 124 A HN 0.616 nan 8.150 nan 0.000 0.446 125 N N 0.667 119.382 118.700 0.025 0.000 2.381 125 N HA -0.101 5.168 4.740 0.882 0.000 0.182 125 N C 0.508 176.029 175.510 0.019 0.000 1.025 125 N CA 1.040 54.103 53.050 0.023 0.000 0.888 125 N CB -0.432 38.076 38.487 0.035 0.000 0.965 125 N HN 0.453 nan 8.380 nan 0.000 0.438 126 N N -0.153 118.563 118.700 0.026 0.000 2.383 126 N HA 0.041 5.310 4.740 0.882 0.000 0.192 126 N C -0.637 174.861 175.510 -0.019 0.000 1.141 126 N CA 0.122 53.191 53.050 0.031 0.000 0.851 126 N CB 0.533 39.055 38.487 0.059 0.000 0.976 126 N HN -0.060 nan 8.380 nan 0.000 0.465 127 V N 1.411 121.272 119.914 -0.088 0.000 2.293 127 V HA 0.355 5.004 4.120 0.882 0.000 0.275 127 V C -0.337 175.562 176.094 -0.325 0.000 1.021 127 V CA -0.814 61.334 62.300 -0.252 0.000 0.815 127 V CB 0.878 32.531 31.823 -0.283 0.000 1.025 127 V HN 0.134 nan 8.190 nan 0.000 0.448 128 N N 3.002 121.460 118.700 -0.403 0.000 2.469 128 N HA 0.632 5.901 4.740 0.882 0.000 0.286 128 N C -1.364 173.737 175.510 -0.682 0.000 1.275 128 N CA -0.452 52.398 53.050 -0.334 0.000 0.790 128 N CB 2.567 40.977 38.487 -0.128 0.000 1.446 128 N HN 0.344 nan 8.380 nan 0.000 0.501 129 F N 0.392 120.288 119.950 -0.091 0.000 2.449 129 F HA 0.253 5.311 4.527 0.886 0.000 0.342 129 F C 1.300 177.083 175.800 -0.029 0.000 1.127 129 F CA -0.747 57.217 58.000 -0.059 0.000 0.975 129 F CB 1.288 40.282 39.000 -0.011 0.000 1.146 129 F HN 0.307 nan 8.300 nan 0.000 0.444 130 T N -1.235 113.358 114.554 0.065 0.000 2.766 130 T HA 0.115 4.994 4.350 0.882 0.000 0.295 130 T C 1.047 175.800 174.700 0.087 0.000 1.024 130 T CA -0.642 61.485 62.100 0.046 0.000 1.018 130 T CB 0.742 69.613 68.868 0.005 0.000 1.002 130 T HN 0.561 nan 8.240 nan 0.000 0.532 131 N N 0.927 119.659 118.700 0.054 0.000 2.354 131 N HA -0.065 5.205 4.740 0.882 0.000 0.179 131 N C 0.827 176.370 175.510 0.054 0.000 1.021 131 N CA 1.011 54.094 53.050 0.055 0.000 0.887 131 N CB -0.102 38.406 38.487 0.035 0.000 0.974 131 N HN 0.805 nan 8.380 nan 0.000 0.437 132 D N -0.206 120.220 120.400 0.043 0.000 2.370 132 D HA 0.117 5.286 4.640 0.882 0.000 0.230 132 D C 0.686 177.023 176.300 0.061 0.000 1.143 132 D CA -0.258 53.764 54.000 0.038 0.000 0.834 132 D CB -0.548 40.259 40.800 0.012 0.000 0.944 132 D HN 0.110 nan 8.370 nan 0.000 0.504 133 G N 0.689 109.551 108.800 0.103 0.000 2.341 133 G HA2 -0.268 4.221 3.960 0.882 0.000 0.278 133 G HA3 -0.268 4.221 3.960 0.882 0.000 0.278 133 G C -0.396 174.620 174.900 0.193 0.000 1.111 133 G CA -0.239 44.961 45.100 0.168 0.000 0.982 133 G HN 0.450 nan 8.290 nan 0.000 0.502 134 K N -0.087 120.401 120.400 0.148 0.000 2.316 134 K HA 0.621 5.470 4.320 0.882 0.000 0.251 134 K C 0.201 176.784 176.600 -0.027 0.000 0.934 134 K CA -1.047 55.304 56.287 0.108 0.000 0.802 134 K CB 2.384 34.922 32.500 0.064 0.000 1.171 134 K HN 0.146 nan 8.250 nan 0.000 0.426 135 L N 2.905 124.003 121.223 -0.209 0.000 2.367 135 L HA 0.228 5.097 4.340 0.882 0.000 0.275 135 L C -0.618 176.048 176.870 -0.340 0.000 1.129 135 L CA 0.167 54.606 54.840 -0.667 0.000 0.839 135 L CB 0.556 41.866 42.059 -1.248 0.000 1.133 135 L HN 0.647 nan 8.230 nan 0.000 0.453 136 K N 5.835 125.993 120.400 -0.403 0.000 2.535 136 K HA 0.482 5.331 4.320 0.882 0.000 0.253 136 K C -1.407 175.124 176.600 -0.115 0.000 0.953 136 K CA -0.568 55.622 56.287 -0.163 0.000 0.863 136 K CB 1.193 33.598 32.500 -0.157 0.000 1.111 136 K HN 0.593 nan 8.250 nan 0.000 0.431 137 L N 3.201 124.440 121.223 0.027 0.000 2.307 137 L HA 0.621 5.490 4.340 0.882 0.000 0.282 137 L C 0.521 177.473 176.870 0.137 0.000 1.051 137 L CA -0.847 54.025 54.840 0.053 0.000 0.804 137 L CB 1.736 43.867 42.059 0.119 0.000 1.197 137 L HN 0.821 nan 8.230 nan 0.000 0.431 138 G N 2.461 111.312 108.800 0.085 0.000 2.524 138 G HA2 0.577 5.066 3.960 0.882 0.000 0.310 138 G HA3 0.577 5.066 3.960 0.882 0.000 0.310 138 G C -1.772 173.083 174.900 -0.075 0.000 1.279 138 G CA -0.444 44.623 45.100 -0.055 0.000 0.974 138 G HN 0.356 nan 8.290 nan 0.000 0.484 139 L N 2.375 123.494 121.223 -0.173 0.000 2.337 139 L HA 0.630 5.499 4.340 0.882 0.000 0.269 139 L C 0.603 177.428 176.870 -0.075 0.000 1.018 139 L CA -0.467 54.317 54.840 -0.094 0.000 0.876 139 L CB 0.607 42.585 42.059 -0.136 0.000 1.236 139 L HN 0.733 nan 8.230 nan 0.000 0.436 140 T N 0.383 114.942 114.554 0.008 0.000 2.870 140 T HA 0.766 5.645 4.350 0.882 0.000 0.277 140 T C -0.220 174.568 174.700 0.145 0.000 1.000 140 T CA -0.786 61.339 62.100 0.041 0.000 0.982 140 T CB 1.591 70.467 68.868 0.013 0.000 1.249 140 T HN 0.475 nan 8.240 nan 0.000 0.589 141 S N -0.669 115.085 115.700 0.090 0.000 2.557 141 S HA 0.495 5.495 4.470 0.882 0.000 0.291 141 S C 0.733 175.305 174.600 -0.047 0.000 1.116 141 S CA -0.220 57.980 58.200 -0.000 0.000 0.992 141 S CB 1.367 64.560 63.200 -0.011 0.000 1.028 141 S HN 0.957 nan 8.310 nan 0.000 0.484 142 S N 2.979 118.626 115.700 -0.088 0.000 2.517 142 S HA 0.669 5.668 4.470 0.882 0.000 0.214 142 S C 0.564 175.124 174.600 -0.068 0.000 0.991 142 S CA 0.228 58.393 58.200 -0.058 0.000 0.906 142 S CB 0.110 63.279 63.200 -0.051 0.000 0.789 142 S HN 1.266 nan 8.310 nan 0.000 0.513 143 A N 0.251 123.003 122.820 -0.114 0.000 2.566 143 A HA 0.557 5.406 4.320 0.882 0.000 0.290 143 A C -1.489 176.038 177.584 -0.096 0.000 1.071 143 A CA -0.923 51.072 52.037 -0.070 0.000 0.658 143 A CB -0.195 18.769 19.000 -0.059 0.000 1.285 143 A HN 0.288 nan 8.150 nan 0.000 0.427 144 Y N 1.757 121.976 120.300 -0.135 0.000 2.717 144 Y HA 0.085 5.165 4.550 0.884 0.000 0.330 144 Y C 1.205 176.980 175.900 -0.207 0.000 1.217 144 Y CA 1.880 59.895 58.100 -0.142 0.000 1.506 144 Y CB -0.240 38.170 38.460 -0.083 0.000 1.268 144 Y HN 0.854 nan 8.280 nan 0.000 0.561 145 N N 3.158 121.255 118.700 -1.004 0.000 2.686 145 N HA -0.294 4.975 4.740 0.882 0.000 0.249 145 N C -1.149 173.874 175.510 -0.812 0.000 1.082 145 N CA 0.837 53.367 53.050 -0.868 0.000 0.725 145 N CB -0.425 37.673 38.487 -0.648 0.000 1.009 145 N HN 0.497 nan 8.380 nan 0.000 0.545 146 K N 0.833 120.672 120.400 -0.935 0.000 2.450 146 K HA 0.339 5.188 4.320 0.882 0.000 0.257 146 K C -1.061 175.086 176.600 -0.755 0.000 0.953 146 K CA -0.313 55.601 56.287 -0.622 0.000 0.844 146 K CB 0.912 33.231 32.500 -0.301 0.000 1.103 146 K HN -0.044 nan 8.250 nan 0.000 0.429 147 F N 1.021 120.944 119.950 -0.045 0.000 2.508 147 F HA 0.343 5.400 4.527 0.884 0.000 0.325 147 F C 0.326 176.081 175.800 -0.075 0.000 1.090 147 F CA -0.859 57.117 58.000 -0.041 0.000 0.945 147 F CB 1.495 40.485 39.000 -0.016 0.000 1.156 147 F HN 0.284 nan 8.300 nan 0.000 0.463 148 D N 1.650 122.117 120.400 0.111 0.000 2.375 148 D HA 0.549 5.718 4.640 0.882 0.000 0.247 148 D C -0.612 175.714 176.300 0.043 0.000 1.061 148 D CA -0.030 53.989 54.000 0.032 0.000 0.834 148 D CB 1.891 42.706 40.800 0.026 0.000 1.247 148 D HN 0.686 nan 8.370 nan 0.000 0.489 149 c N 0.177 118.796 118.600 0.032 0.000 3.256 149 c HA 1.012 6.111 4.570 0.882 0.000 0.361 149 c C -0.688 173.603 174.090 0.336 0.000 1.665 149 c CA -0.813 55.595 56.329 0.133 0.000 1.445 149 c CB 0.913 43.465 42.510 0.069 0.000 2.144 149 c HN 0.639 nan 8.230 nan 0.000 0.448 150 A N 0.144 123.261 122.820 0.494 0.000 2.486 150 A HA 0.846 5.695 4.320 0.882 0.000 0.300 150 A C -1.171 176.572 177.584 0.263 0.000 1.048 150 A CA -0.079 52.181 52.037 0.370 0.000 0.696 150 A CB 1.418 20.511 19.000 0.156 0.000 1.278 150 A HN 1.071 nan 8.150 nan 0.000 0.405 151 E N 1.138 121.314 120.200 -0.040 0.000 2.294 151 E HA 0.469 5.348 4.350 0.882 0.000 0.272 151 E C -2.318 174.217 176.600 -0.108 0.000 0.896 151 E CA -0.388 55.827 56.400 -0.309 0.000 0.802 151 E CB 1.387 30.403 29.700 -1.140 0.000 1.267 151 E HN 0.612 nan 8.360 nan 0.000 0.406 152 Y N 4.576 124.767 120.300 -0.182 0.000 2.377 152 Y HA 0.534 5.601 4.550 0.860 0.000 0.339 152 Y C -0.729 175.203 175.900 0.053 0.000 1.011 152 Y CA -0.680 57.368 58.100 -0.087 0.000 1.093 152 Y CB 0.998 39.339 38.460 -0.198 0.000 1.201 152 Y HN 0.604 nan 8.280 nan 0.000 0.455 153 R N 2.228 122.703 120.500 -0.041 0.000 2.643 153 R HA 0.589 5.458 4.340 0.882 0.000 0.269 153 R C -1.181 175.193 176.300 0.124 0.000 1.037 153 R CA -0.856 55.300 56.100 0.094 0.000 0.894 153 R CB 1.062 31.334 30.300 -0.048 0.000 1.238 153 R HN 0.669 nan 8.270 nan 0.000 0.459 154 S N 0.213 115.899 115.700 -0.023 0.000 2.579 154 S HA 0.027 5.026 4.470 0.882 0.000 0.275 154 S C 1.093 175.536 174.600 -0.262 0.000 1.345 154 S CA 0.241 58.163 58.200 -0.463 0.000 1.031 154 S CB 1.248 64.146 63.200 -0.504 0.000 0.892 154 S HN 0.755 nan 8.310 nan 0.000 0.529 155 T N 0.156 114.524 114.554 -0.310 0.000 3.035 155 T HA 0.111 4.990 4.350 0.882 0.000 0.259 155 T C 0.456 175.015 174.700 -0.235 0.000 1.078 155 T CA 0.295 62.276 62.100 -0.198 0.000 1.132 155 T CB -0.805 67.964 68.868 -0.165 0.000 0.900 155 T HN 0.683 nan 8.240 nan 0.000 0.480 156 N N 1.190 119.684 118.700 -0.342 0.000 2.476 156 N HA 0.581 5.850 4.740 0.882 0.000 0.275 156 N C -0.456 174.701 175.510 -0.589 0.000 1.190 156 N CA -0.979 51.796 53.050 -0.460 0.000 0.977 156 N CB 1.088 39.223 38.487 -0.586 0.000 1.200 156 N HN 0.446 nan 8.380 nan 0.000 0.515 157 I N -1.812 118.401 120.570 -0.595 0.000 2.498 157 I HA 0.531 5.230 4.170 0.882 0.000 0.301 157 I C -1.277 174.431 176.117 -0.681 0.000 0.984 157 I CA -0.740 60.279 61.300 -0.468 0.000 1.204 157 I CB 0.881 38.743 38.000 -0.229 0.000 1.362 157 I HN 0.392 nan 8.210 nan 0.000 0.471 158 Y N 2.525 122.814 120.300 -0.019 0.000 2.512 158 Y HA 0.750 5.829 4.550 0.881 0.000 0.348 158 Y C 0.643 176.611 175.900 0.114 0.000 0.990 158 Y CA -0.588 57.485 58.100 -0.046 0.000 1.033 158 Y CB 2.143 40.413 38.460 -0.317 0.000 1.259 158 Y HN 0.826 nan 8.280 nan 0.000 0.461 159 G N 0.026 108.967 108.800 0.235 0.000 2.940 159 G HA2 0.279 4.768 3.960 0.882 0.000 0.164 159 G HA3 0.279 4.768 3.960 0.882 0.000 0.164 159 G C -1.242 173.649 174.900 -0.015 0.000 1.326 159 G CA -0.599 44.488 45.100 -0.022 0.000 1.020 159 G HN 0.428 nan 8.290 nan 0.000 0.586 160 Y N 0.221 120.312 120.300 -0.349 0.000 2.652 160 Y HA 0.391 5.470 4.550 0.882 0.000 0.344 160 Y C 1.180 177.136 175.900 0.093 0.000 1.254 160 Y CA 1.255 59.111 58.100 -0.407 0.000 1.480 160 Y CB 0.441 38.622 38.460 -0.465 0.000 1.345 160 Y HN 0.948 nan 8.280 nan 0.000 0.617 161 G N 0.545 109.568 108.800 0.372 0.000 2.369 161 G HA2 0.216 4.705 3.960 0.882 0.000 0.295 161 G HA3 0.216 4.705 3.960 0.882 0.000 0.295 161 G C -2.438 172.635 174.900 0.288 0.000 1.298 161 G CA -1.250 43.965 45.100 0.190 0.000 0.940 161 G HN 0.570 nan 8.290 nan 0.000 0.536 162 L N 0.529 121.755 121.223 0.006 0.000 2.264 162 L HA 0.780 5.650 4.340 0.882 0.000 0.289 162 L C -1.100 175.751 176.870 -0.033 0.000 1.044 162 L CA -0.950 53.933 54.840 0.071 0.000 0.807 162 L CB 0.356 42.409 42.059 -0.010 0.000 1.192 162 L HN 0.481 nan 8.230 nan 0.000 0.425 163 Y N 3.843 124.173 120.300 0.049 0.000 2.331 163 Y HA 0.538 5.622 4.550 0.890 0.000 0.338 163 Y C -0.015 175.861 175.900 -0.040 0.000 0.976 163 Y CA -0.491 57.604 58.100 -0.009 0.000 1.137 163 Y CB 1.229 39.447 38.460 -0.402 0.000 1.172 163 Y HN 0.567 nan 8.280 nan 0.000 0.478 164 E N 2.124 122.421 120.200 0.161 0.000 2.288 164 E HA 0.704 5.583 4.350 0.882 0.000 0.268 164 E C -1.571 175.001 176.600 -0.045 0.000 0.885 164 E CA -1.182 55.291 56.400 0.122 0.000 0.767 164 E CB 3.365 33.236 29.700 0.285 0.000 1.220 164 E HN 0.316 nan 8.360 nan 0.000 0.427 165 V N 1.194 120.960 119.914 -0.247 0.000 2.851 165 V HA 0.400 5.049 4.120 0.882 0.000 0.307 165 V C -1.384 174.450 176.094 -0.433 0.000 1.129 165 V CA -0.412 61.624 62.300 -0.441 0.000 0.932 165 V CB 2.224 33.585 31.823 -0.770 0.000 1.024 165 V HN 0.655 nan 8.190 nan 0.000 0.426 166 S N 8.167 123.378 115.700 -0.815 0.000 2.420 166 S HA 0.794 5.793 4.470 0.882 0.000 0.313 166 S C -0.440 174.153 174.600 -0.012 0.000 1.079 166 S CA -0.514 57.362 58.200 -0.541 0.000 1.104 166 S CB 0.079 62.662 63.200 -1.027 0.000 0.969 166 S HN 0.920 nan 8.310 nan 0.000 0.471 167 M N 3.078 122.751 119.600 0.122 0.000 2.755 167 M HA 0.640 5.649 4.480 0.882 0.000 0.273 167 M C -1.666 174.342 176.300 -0.485 0.000 1.278 167 M CA -1.082 54.130 55.300 -0.147 0.000 0.819 167 M CB 1.907 34.310 32.600 -0.329 0.000 1.694 167 M HN 0.385 nan 8.290 nan 0.000 0.460 168 K N 2.013 121.918 120.400 -0.825 0.000 2.668 168 K HA 0.560 5.409 4.320 0.882 0.000 0.246 168 K C -2.946 173.267 176.600 -0.644 0.000 0.976 168 K CA -1.397 54.401 56.287 -0.815 0.000 0.902 168 K CB 2.152 33.962 32.500 -1.151 0.000 1.172 168 K HN 0.460 nan 8.250 nan 0.000 0.452 169 P HA 0.134 nan 4.420 nan 0.000 0.274 169 P C -0.730 176.377 177.300 -0.321 0.000 1.246 169 P CA -0.441 62.352 63.100 -0.512 0.000 0.795 169 P CB 1.181 32.449 31.700 -0.720 0.000 1.006 170 A N 1.910 124.602 122.820 -0.215 0.000 2.371 170 A HA 0.292 5.141 4.320 0.882 0.000 0.257 170 A C 0.278 177.768 177.584 -0.156 0.000 1.089 170 A CA -0.275 51.669 52.037 -0.155 0.000 0.794 170 A CB -0.097 18.828 19.000 -0.127 0.000 1.029 170 A HN 0.556 nan 8.150 nan 0.000 0.488 171 K N 1.376 121.702 120.400 -0.124 0.000 2.307 171 K HA 0.503 5.352 4.320 0.882 0.000 0.263 171 K C -1.181 175.360 176.600 -0.099 0.000 0.973 171 K CA -0.305 55.914 56.287 -0.113 0.000 0.846 171 K CB 0.517 32.961 32.500 -0.092 0.000 1.100 171 K HN 0.842 nan 8.250 nan 0.000 0.438 172 N N 1.400 120.034 118.700 -0.110 0.000 3.993 172 N HA -0.027 5.243 4.740 0.882 0.000 0.204 172 N C -1.632 173.815 175.510 -0.105 0.000 1.071 172 N CA -0.370 52.627 53.050 -0.088 0.000 1.076 172 N CB 1.596 40.049 38.487 -0.055 0.000 1.644 172 N HN 0.455 nan 8.380 nan 0.000 0.650 173 T N 1.381 115.882 114.554 -0.087 0.000 2.939 173 T HA 0.374 5.253 4.350 0.882 0.000 0.319 173 T C 1.433 176.088 174.700 -0.074 0.000 1.082 173 T CA 2.165 64.205 62.100 -0.100 0.000 1.133 173 T CB -0.237 68.580 68.868 -0.085 0.000 1.019 173 T HN 1.143 nan 8.240 nan 0.000 0.548 174 G N 2.850 111.558 108.800 -0.154 0.000 2.184 174 G HA2 -0.220 4.269 3.960 0.882 0.000 0.264 174 G HA3 -0.220 4.269 3.960 0.882 0.000 0.264 174 G C 0.265 174.913 174.900 -0.419 0.000 0.975 174 G CA 0.613 45.593 45.100 -0.199 0.000 0.642 174 G HN 1.272 nan 8.290 nan 0.000 0.536 175 I N -3.115 117.161 120.570 -0.490 0.000 3.170 175 I HA 0.921 5.620 4.170 0.882 0.000 0.312 175 I C -0.412 175.247 176.117 -0.764 0.000 1.085 175 I CA -1.707 59.193 61.300 -0.667 0.000 0.999 175 I CB 2.420 40.107 38.000 -0.522 0.000 1.233 175 I HN -0.027 nan 8.210 nan 0.000 0.467 176 V N 1.569 120.912 119.914 -0.952 0.000 2.808 176 V HA 0.500 5.149 4.120 0.882 0.000 0.308 176 V C -0.583 175.228 176.094 -0.471 0.000 1.099 176 V CA -0.342 61.471 62.300 -0.813 0.000 0.920 176 V CB 2.116 33.199 31.823 -1.234 0.000 1.014 176 V HN 0.888 nan 8.190 nan 0.000 0.425 177 S N 2.763 118.383 115.700 -0.133 0.000 2.502 177 S HA 0.860 5.859 4.470 0.882 0.000 0.304 177 S C -0.304 174.494 174.600 0.330 0.000 1.097 177 S CA -0.662 57.603 58.200 0.108 0.000 1.045 177 S CB 1.755 64.991 63.200 0.060 0.000 1.019 177 S HN 1.041 nan 8.310 nan 0.000 0.481 178 S N 1.800 117.801 115.700 0.501 0.000 2.651 178 S HA 0.864 5.863 4.470 0.882 0.000 0.279 178 S C -1.444 173.637 174.600 0.802 0.000 1.148 178 S CA -0.870 57.685 58.200 0.592 0.000 0.837 178 S CB 1.555 65.086 63.200 0.551 0.000 1.138 178 S HN 0.630 nan 8.310 nan 0.000 0.478 179 F N 2.207 122.550 119.950 0.655 0.000 2.557 179 F HA 0.788 5.804 4.527 0.814 0.000 0.316 179 F C -1.733 174.506 175.800 0.733 0.000 1.141 179 F CA -1.014 57.363 58.000 0.629 0.000 0.922 179 F CB 1.414 40.769 39.000 0.591 0.000 1.194 179 F HN 0.858 nan 8.300 nan 0.000 0.443 180 F N 1.761 121.540 119.950 -0.286 0.000 2.741 180 F HA 0.714 5.513 4.527 0.454 0.000 0.311 180 F C -1.413 174.319 175.800 -0.113 0.000 1.149 180 F CA -0.944 57.037 58.000 -0.032 0.000 0.930 180 F CB 0.829 39.936 39.000 0.178 0.000 1.312 180 F HN 0.457 nan 8.300 nan 0.000 0.450 181 T N -0.213 114.379 114.554 0.063 0.000 2.895 181 T HA 0.721 5.600 4.350 0.882 0.000 0.283 181 T C -1.615 173.219 174.700 0.224 0.000 1.014 181 T CA -0.647 61.429 62.100 -0.040 0.000 1.037 181 T CB 1.979 70.731 68.868 -0.194 0.000 1.006 181 T HN 1.063 nan 8.240 nan 0.000 0.468 182 Y N 0.230 120.541 120.300 0.019 0.000 2.552 182 Y HA 0.586 5.664 4.550 0.879 0.000 0.337 182 Y C -0.933 174.980 175.900 0.022 0.000 1.094 182 Y CA -0.499 57.699 58.100 0.162 0.000 1.028 182 Y CB 2.314 40.965 38.460 0.318 0.000 1.321 182 Y HN 1.058 nan 8.280 nan 0.000 0.456 183 T N 3.020 117.166 114.554 -0.680 0.000 2.889 183 T HA 0.820 5.700 4.350 0.882 0.000 0.315 183 T C -0.916 173.386 174.700 -0.663 0.000 1.291 183 T CA 0.145 61.919 62.100 -0.544 0.000 1.028 183 T CB 1.390 70.129 68.868 -0.214 0.000 1.235 183 T HN 1.385 nan 8.240 nan 0.000 0.491 184 G N 2.552 111.236 108.800 -0.192 0.000 2.489 184 G HA2 0.519 5.008 3.960 0.882 0.000 0.305 184 G HA3 0.519 5.008 3.960 0.882 0.000 0.305 184 G C -2.466 172.482 174.900 0.080 0.000 1.311 184 G CA -0.620 44.447 45.100 -0.054 0.000 0.813 184 G HN 0.433 nan 8.290 nan 0.000 0.480 185 P HA -0.068 nan 4.420 nan 0.000 0.217 185 P C 1.942 179.221 177.300 -0.035 0.000 1.148 185 P CA 2.210 65.316 63.100 0.010 0.000 0.828 185 P CB -0.005 31.692 31.700 -0.005 0.000 0.783 186 A N -0.585 122.182 122.820 -0.088 0.000 2.070 186 A HA -0.178 4.671 4.320 0.882 0.000 0.220 186 A C 1.681 179.033 177.584 -0.385 0.000 1.159 186 A CA 1.185 53.070 52.037 -0.255 0.000 0.656 186 A CB -1.307 17.481 19.000 -0.353 0.000 0.800 186 A HN 0.323 nan 8.150 nan 0.000 0.453 187 H N -1.711 117.363 119.070 0.007 0.000 2.594 187 H HA 0.299 5.385 4.556 0.882 0.000 0.279 187 H C 1.417 176.737 175.328 -0.014 0.000 1.042 187 H CA 0.465 56.510 56.048 -0.004 0.000 1.177 187 H CB 0.236 29.999 29.762 0.001 0.000 1.524 187 H HN 0.605 nan 8.280 nan 0.000 0.537 188 G N 2.132 110.961 108.800 0.049 0.000 2.136 188 G HA2 -0.293 4.196 3.960 0.882 0.000 0.242 188 G HA3 -0.293 4.196 3.960 0.882 0.000 0.242 188 G C 0.549 175.473 174.900 0.039 0.000 0.989 188 G CA 0.672 45.789 45.100 0.030 0.000 0.682 188 G HN 0.646 nan 8.290 nan 0.000 0.522 189 T N -3.107 111.479 114.554 0.054 0.000 2.742 189 T HA 0.714 5.593 4.350 0.882 0.000 0.282 189 T C 0.266 175.001 174.700 0.058 0.000 1.025 189 T CA 0.211 62.339 62.100 0.047 0.000 1.020 189 T CB 1.661 70.552 68.868 0.039 0.000 1.317 189 T HN 0.930 nan 8.240 nan 0.000 0.538 190 Q N -0.124 119.714 119.800 0.063 0.000 2.396 190 Q HA 0.269 5.138 4.340 0.882 0.000 0.221 190 Q C -1.002 175.080 176.000 0.136 0.000 1.025 190 Q CA -0.940 54.919 55.803 0.094 0.000 0.946 190 Q CB 0.479 29.264 28.738 0.079 0.000 1.224 190 Q HN 0.732 nan 8.270 nan 0.000 0.539 191 W N 2.504 123.776 121.300 -0.047 0.000 2.367 191 W HA 0.329 5.507 4.660 0.863 0.000 0.329 191 W C -1.660 174.833 176.519 -0.043 0.000 1.066 191 W CA -0.880 56.405 57.345 -0.100 0.000 1.435 191 W CB 0.244 29.662 29.460 -0.070 0.000 1.296 191 W HN 0.582 nan 8.180 nan 0.000 0.401 192 D N 4.337 124.767 120.400 0.050 0.000 2.391 192 D HA 0.288 5.457 4.640 0.882 0.000 0.245 192 D C -0.943 175.363 176.300 0.010 0.000 1.069 192 D CA -0.195 53.786 54.000 -0.031 0.000 0.831 192 D CB 1.748 42.546 40.800 -0.004 0.000 1.204 192 D HN 0.506 nan 8.370 nan 0.000 0.503 193 E N 1.976 122.204 120.200 0.045 0.000 2.372 193 E HA 0.566 5.445 4.350 0.882 0.000 0.279 193 E C -1.516 175.104 176.600 0.034 0.000 0.946 193 E CA -0.656 55.856 56.400 0.188 0.000 0.769 193 E CB 1.653 31.737 29.700 0.640 0.000 1.230 193 E HN 0.305 nan 8.360 nan 0.000 0.442 194 I N 2.963 123.476 120.570 -0.094 0.000 2.466 194 I HA 0.368 5.067 4.170 0.882 0.000 0.289 194 I C -1.000 175.105 176.117 -0.019 0.000 1.026 194 I CA -0.719 60.427 61.300 -0.257 0.000 1.078 194 I CB 1.833 39.230 38.000 -1.006 0.000 1.249 194 I HN 0.391 nan 8.210 nan 0.000 0.429 195 D N 6.911 127.436 120.400 0.208 0.000 2.340 195 D HA 0.576 5.745 4.640 0.882 0.000 0.240 195 D C -0.573 176.058 176.300 0.553 0.000 1.001 195 D CA -0.264 53.961 54.000 0.376 0.000 0.888 195 D CB 3.085 44.054 40.800 0.281 0.000 1.310 195 D HN 0.258 nan 8.370 nan 0.000 0.474 196 I N 1.429 122.364 120.570 0.609 0.000 2.382 196 I HA 0.191 4.890 4.170 0.882 0.000 0.285 196 I C -0.252 175.978 176.117 0.188 0.000 1.007 196 I CA -0.354 61.244 61.300 0.498 0.000 1.142 196 I CB 1.230 39.637 38.000 0.678 0.000 1.289 196 I HN 0.059 nan 8.210 nan 0.000 0.453 197 E N 5.655 125.807 120.200 -0.081 0.000 2.210 197 E HA 0.474 5.353 4.350 0.882 0.000 0.266 197 E C -1.437 174.909 176.600 -0.424 0.000 0.883 197 E CA -0.682 55.660 56.400 -0.095 0.000 0.761 197 E CB 2.336 32.074 29.700 0.063 0.000 1.156 197 E HN 0.275 nan 8.360 nan 0.000 0.412 198 F N 2.932 122.824 119.950 -0.097 0.000 2.361 198 F HA 0.287 5.312 4.527 0.831 0.000 0.364 198 F C -0.021 175.625 175.800 -0.257 0.000 1.120 198 F CA -0.740 57.145 58.000 -0.191 0.000 1.102 198 F CB 0.597 39.477 39.000 -0.200 0.000 1.183 198 F HN 0.182 nan 8.300 nan 0.000 0.476 199 L N 3.736 124.866 121.223 -0.156 0.000 2.315 199 L HA 0.268 5.137 4.340 0.882 0.000 0.283 199 L C 1.514 178.245 176.870 -0.231 0.000 1.089 199 L CA -0.257 54.398 54.840 -0.308 0.000 0.833 199 L CB 0.774 42.616 42.059 -0.362 0.000 1.170 199 L HN 0.904 nan 8.230 nan 0.000 0.442 200 G N 3.296 111.933 108.800 -0.272 0.000 2.479 200 G HA2 -0.254 4.235 3.960 0.882 0.000 0.220 200 G HA3 -0.254 4.235 3.960 0.882 0.000 0.220 200 G C 1.481 176.274 174.900 -0.177 0.000 1.115 200 G CA 0.712 45.687 45.100 -0.208 0.000 0.757 200 G HN 0.844 nan 8.290 nan 0.000 0.560 201 K N -0.632 119.648 120.400 -0.201 0.000 2.283 201 K HA -0.010 4.839 4.320 0.882 0.000 0.202 201 K C 0.214 176.738 176.600 -0.126 0.000 1.048 201 K CA 1.239 57.432 56.287 -0.157 0.000 0.948 201 K CB 0.296 32.696 32.500 -0.167 0.000 0.742 201 K HN 0.184 nan 8.250 nan 0.000 0.458 202 D N 0.654 120.978 120.400 -0.126 0.000 2.319 202 D HA 0.022 5.191 4.640 0.882 0.000 0.237 202 D C -0.379 175.867 176.300 -0.090 0.000 1.353 202 D CA -0.474 53.466 54.000 -0.100 0.000 0.992 202 D CB 1.283 42.024 40.800 -0.098 0.000 1.368 202 D HN 0.163 nan 8.370 nan 0.000 0.564 203 T N -0.538 113.970 114.554 -0.077 0.000 3.317 203 T HA 0.023 4.902 4.350 0.882 0.000 0.250 203 T C 1.345 176.009 174.700 -0.061 0.000 1.106 203 T CA 0.619 62.685 62.100 -0.056 0.000 0.986 203 T CB -0.350 68.466 68.868 -0.086 0.000 1.010 203 T HN 0.327 nan 8.240 nan 0.000 0.560 204 T N -1.747 112.754 114.554 -0.088 0.000 3.122 204 T HA 0.359 5.238 4.350 0.882 0.000 0.250 204 T C 0.307 174.900 174.700 -0.179 0.000 1.067 204 T CA -0.482 61.538 62.100 -0.132 0.000 0.966 204 T CB -0.045 68.763 68.868 -0.100 0.000 1.002 204 T HN 0.363 nan 8.240 nan 0.000 0.542 205 K N -0.082 120.229 120.400 -0.149 0.000 2.480 205 K HA 0.768 5.617 4.320 0.882 0.000 0.258 205 K C -1.841 174.632 176.600 -0.213 0.000 0.990 205 K CA -1.022 55.148 56.287 -0.195 0.000 0.857 205 K CB 3.062 35.451 32.500 -0.184 0.000 1.384 205 K HN -0.005 nan 8.250 nan 0.000 0.446 206 V N 0.974 120.661 119.914 -0.379 0.000 2.925 206 V HA 0.327 4.976 4.120 0.882 0.000 0.311 206 V C -1.594 174.051 176.094 -0.749 0.000 1.104 206 V CA -0.502 61.424 62.300 -0.622 0.000 0.954 206 V CB 2.087 33.473 31.823 -0.728 0.000 1.022 206 V HN 0.781 nan 8.190 nan 0.000 0.427 207 Q N 3.719 123.119 119.800 -0.666 0.000 2.316 207 Q HA 0.577 5.446 4.340 0.882 0.000 0.264 207 Q C -2.051 173.661 176.000 -0.481 0.000 0.987 207 Q CA -0.546 54.952 55.803 -0.508 0.000 0.852 207 Q CB 1.673 30.303 28.738 -0.180 0.000 1.287 207 Q HN 0.644 nan 8.270 nan 0.000 0.448 208 F N 2.399 122.101 119.950 -0.412 0.000 2.508 208 F HA 0.588 5.629 4.527 0.857 0.000 0.325 208 F C 0.285 175.843 175.800 -0.404 0.000 1.090 208 F CA -0.931 56.712 58.000 -0.595 0.000 0.945 208 F CB 1.750 39.904 39.000 -1.409 0.000 1.156 208 F HN 0.536 nan 8.300 nan 0.000 0.463 209 N N 1.089 119.817 118.700 0.048 0.000 2.927 209 N HA 0.564 5.833 4.740 0.882 0.000 0.248 209 N C -1.966 173.683 175.510 0.232 0.000 1.443 209 N CA -0.701 52.365 53.050 0.027 0.000 0.870 209 N CB 2.141 40.567 38.487 -0.102 0.000 1.444 209 N HN 0.500 nan 8.380 nan 0.000 0.519 210 Y N -1.348 118.859 120.300 -0.156 0.000 2.641 210 Y HA 0.677 5.750 4.550 0.873 0.000 0.333 210 Y C -2.089 173.569 175.900 -0.404 0.000 1.174 210 Y CA -1.025 56.958 58.100 -0.195 0.000 1.057 210 Y CB 0.622 39.019 38.460 -0.104 0.000 1.322 210 Y HN 0.391 nan 8.280 nan 0.000 0.457 211 Y N 0.201 120.462 120.300 -0.065 0.000 2.442 211 Y HA 0.719 5.790 4.550 0.868 0.000 0.344 211 Y C -0.586 175.195 175.900 -0.197 0.000 0.976 211 Y CA -1.092 56.815 58.100 -0.322 0.000 1.040 211 Y CB 2.878 40.804 38.460 -0.890 0.000 1.228 211 Y HN 0.735 nan 8.280 nan 0.000 0.451 212 T N 3.273 117.832 114.554 0.009 0.000 2.890 212 T HA 0.218 5.097 4.350 0.882 0.000 0.295 212 T C -0.503 174.190 174.700 -0.011 0.000 0.993 212 T CA -0.891 61.231 62.100 0.037 0.000 0.979 212 T CB 0.360 69.304 68.868 0.127 0.000 0.967 212 T HN 0.657 nan 8.240 nan 0.000 0.441 213 N N 2.142 120.832 118.700 -0.017 0.000 2.696 213 N HA -0.131 5.139 4.740 0.882 0.000 0.256 213 N C 0.514 176.005 175.510 -0.031 0.000 1.031 213 N CA 0.931 53.988 53.050 0.012 0.000 0.730 213 N CB -0.791 37.718 38.487 0.037 0.000 0.894 213 N HN 0.939 nan 8.380 nan 0.000 0.544 214 G N 0.000 108.700 108.800 -0.167 0.000 5.446 214 G HA2 0.000 4.489 3.960 0.882 0.000 0.244 214 G HA3 0.000 4.489 3.960 0.882 0.000 0.244 214 G CA 0.000 44.922 45.100 -0.297 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925