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 3lmx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.330 121.902 120.570 0.003 0.000 2.598 2 I HA 0.127 4.297 4.170 -0.000 0.000 0.284 2 I C 0.483 176.601 176.117 0.003 0.000 1.140 2 I CA 0.445 61.746 61.300 0.003 0.000 1.420 2 I CB -0.343 37.659 38.000 0.003 0.000 1.387 2 I HN 0.248 nan 8.210 nan 0.000 0.553 3 E N 7.355 127.556 120.200 0.002 0.000 2.176 3 E HA 0.513 4.863 4.350 -0.000 0.000 0.267 3 E C -0.418 176.183 176.600 0.002 0.000 0.893 3 E CA -0.678 55.723 56.400 0.002 0.000 0.761 3 E CB 2.641 32.342 29.700 0.001 0.000 1.133 3 E HN 0.419 nan 8.360 nan 0.000 0.409 4 L N 1.539 122.764 121.223 0.002 0.000 2.440 4 L HA 0.440 4.780 4.340 -0.000 0.000 0.262 4 L C 0.709 177.580 176.870 0.002 0.000 1.072 4 L CA -1.158 53.683 54.840 0.002 0.000 0.798 4 L CB 0.451 42.512 42.059 0.003 0.000 1.307 4 L HN 0.300 nan 8.230 nan 0.000 0.475 5 L N 2.131 123.354 121.223 0.001 0.000 2.559 5 L HA 0.057 4.397 4.340 -0.000 0.000 0.282 5 L C -1.811 175.060 176.870 0.002 0.000 1.232 5 L CA -1.280 53.561 54.840 0.001 0.000 0.885 5 L CB -0.399 41.661 42.059 0.001 0.000 1.131 5 L HN 0.389 nan 8.230 nan 0.000 0.498 6 P HA 0.094 nan 4.420 nan 0.000 0.279 6 P C -0.591 176.710 177.300 0.003 0.000 1.239 6 P CA -0.519 62.582 63.100 0.002 0.000 0.789 6 P CB 0.874 32.575 31.700 0.001 0.000 0.933 7 E N 1.127 121.330 120.200 0.004 0.000 2.413 7 E HA 0.051 4.401 4.350 -0.000 0.000 0.263 7 E C -0.358 176.247 176.600 0.007 0.000 1.015 7 E CA -0.140 56.264 56.400 0.007 0.000 0.916 7 E CB 0.355 30.061 29.700 0.010 0.000 0.947 7 E HN 0.343 nan 8.360 nan 0.000 0.440 8 T N 6.591 121.150 114.554 0.009 0.000 2.866 8 T HA 0.064 4.414 4.350 -0.000 0.000 0.293 8 T C -2.048 172.661 174.700 0.014 0.000 1.005 8 T CA -0.868 61.237 62.100 0.010 0.000 1.162 8 T CB 0.269 69.142 68.868 0.009 0.000 0.968 8 T HN 0.408 nan 8.240 nan 0.000 0.530 9 P HA 0.222 nan 4.420 nan 0.000 0.275 9 P C -0.057 177.255 177.300 0.021 0.000 1.228 9 P CA -0.506 62.600 63.100 0.011 0.000 0.786 9 P CB 0.733 32.435 31.700 0.004 0.000 0.927 10 S N 1.418 117.133 115.700 0.026 0.000 2.584 10 S HA 0.158 4.628 4.470 -0.000 0.000 0.270 10 S C -0.226 174.396 174.600 0.036 0.000 1.346 10 S CA -0.204 58.026 58.200 0.049 0.000 1.018 10 S CB -0.108 63.123 63.200 0.050 0.000 0.899 10 S HN 0.368 nan 8.310 nan 0.000 0.542 11 Q N 0.911 120.742 119.800 0.052 0.000 2.456 11 Q HA 0.264 4.604 4.340 -0.000 0.000 0.284 11 Q C -0.471 175.565 176.000 0.059 0.000 1.061 11 Q CA -0.632 55.194 55.803 0.038 0.000 0.799 11 Q CB 1.523 30.276 28.738 0.026 0.000 1.445 11 Q HN 0.771 nan 8.270 nan 0.000 0.411 12 T N -0.010 114.570 114.554 0.043 0.000 2.937 12 T HA 0.126 4.475 4.350 -0.000 0.000 0.316 12 T C 1.218 175.954 174.700 0.060 0.000 1.079 12 T CA 0.810 62.944 62.100 0.056 0.000 1.131 12 T CB 0.474 69.358 68.868 0.027 0.000 1.000 12 T HN 0.625 nan 8.240 nan 0.000 0.549 13 A N 3.646 126.522 122.820 0.092 0.000 2.015 13 A HA 0.443 4.762 4.320 -0.000 0.000 0.219 13 A C 1.469 179.042 177.584 -0.019 0.000 1.163 13 A CA 1.134 53.185 52.037 0.024 0.000 0.646 13 A CB -1.397 17.625 19.000 0.037 0.000 0.806 13 A HN 2.061 nan 8.150 nan 0.000 0.448 14 G N -1.889 106.910 108.800 -0.002 0.000 2.746 14 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.685 14 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.685 14 G C -1.462 173.387 174.900 -0.084 0.000 1.350 14 G CA -0.184 44.895 45.100 -0.036 0.000 0.837 14 G HN 0.181 nan 8.290 nan 0.000 0.564 15 P HA 0.031 nan 4.420 nan 0.000 0.225 15 P C 0.736 177.903 177.300 -0.222 0.000 1.156 15 P CA 1.303 64.216 63.100 -0.313 0.000 0.787 15 P CB 0.033 31.343 31.700 -0.649 0.000 0.802 16 Y N -1.053 119.301 120.300 0.091 0.000 2.532 16 Y HA 0.140 4.690 4.550 0.000 0.000 0.283 16 Y C 2.240 178.166 175.900 0.043 0.000 1.181 16 Y CA -0.704 57.459 58.100 0.106 0.000 1.256 16 Y CB -1.106 37.377 38.460 0.039 0.000 1.112 16 Y HN -0.227 nan 8.280 nan 0.000 0.521 17 V N 0.330 120.247 119.914 0.004 0.000 2.439 17 V HA -0.376 3.744 4.120 -0.000 0.000 0.253 17 V C 1.788 177.701 176.094 -0.302 0.000 1.074 17 V CA 2.426 64.579 62.300 -0.245 0.000 1.076 17 V CB -0.269 31.301 31.823 -0.422 0.000 0.664 17 V HN 0.538 nan 8.190 nan 0.000 0.461 18 H N -0.358 118.724 119.070 0.020 0.000 2.489 18 H HA -0.058 4.498 4.556 -0.000 0.000 0.293 18 H C 2.091 177.414 175.328 -0.008 0.000 1.066 18 H CA 1.919 57.986 56.048 0.033 0.000 1.305 18 H CB -0.354 29.510 29.762 0.170 0.000 1.386 18 H HN 0.459 nan 8.280 nan 0.000 0.551 19 I N -0.099 120.537 120.570 0.110 0.000 2.127 19 I HA -0.213 3.957 4.170 -0.000 0.000 0.241 19 I C 2.599 178.700 176.117 -0.026 0.000 1.075 19 I CA 1.670 62.998 61.300 0.045 0.000 1.334 19 I CB -0.355 37.673 38.000 0.046 0.000 1.040 19 I HN 0.428 nan 8.210 nan 0.000 0.405 20 G N -0.295 108.460 108.800 -0.074 0.000 2.603 20 G HA2 0.093 4.052 3.960 -0.000 0.000 0.214 20 G HA3 0.093 4.052 3.960 -0.000 0.000 0.214 20 G C 1.441 176.256 174.900 -0.142 0.000 1.140 20 G CA 0.094 45.131 45.100 -0.106 0.000 0.800 20 G HN 0.278 nan 8.290 nan 0.000 0.533 21 L N -0.830 120.265 121.223 -0.213 0.000 2.878 21 L HA 0.462 4.802 4.340 -0.000 0.000 0.253 21 L C 0.800 177.641 176.870 -0.047 0.000 1.135 21 L CA 0.206 54.899 54.840 -0.245 0.000 0.943 21 L CB 0.905 42.528 42.059 -0.728 0.000 1.307 21 L HN 0.162 nan 8.230 nan 0.000 0.545 22 A N 0.065 122.845 122.820 -0.066 0.000 3.156 22 A HA 0.433 4.753 4.320 -0.000 0.000 0.311 22 A C 0.310 177.808 177.584 -0.143 0.000 1.129 22 A CA -0.307 51.675 52.037 -0.092 0.000 0.809 22 A CB 0.350 19.518 19.000 0.279 0.000 1.257 22 A HN 0.037 nan 8.150 nan 0.000 0.491 23 L N 0.439 121.531 121.223 -0.218 0.000 2.017 23 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 23 L C 2.349 179.146 176.870 -0.123 0.000 1.073 23 L CA 2.391 57.153 54.840 -0.129 0.000 0.745 23 L CB -0.504 41.486 42.059 -0.116 0.000 0.894 23 L HN 0.816 nan 8.230 nan 0.000 0.432 24 E N -0.587 119.480 120.200 -0.222 0.000 2.035 24 E HA -0.310 4.040 4.350 -0.000 0.000 0.204 24 E C 2.225 178.774 176.600 -0.085 0.000 1.025 24 E CA 1.608 57.909 56.400 -0.164 0.000 0.835 24 E CB -0.234 29.317 29.700 -0.249 0.000 0.764 24 E HN 0.471 nan 8.360 nan 0.000 0.457 25 A N 0.615 123.375 122.820 -0.101 0.000 2.024 25 A HA -0.157 4.162 4.320 -0.000 0.000 0.220 25 A C 2.283 179.875 177.584 0.012 0.000 1.164 25 A CA 1.805 53.797 52.037 -0.074 0.000 0.643 25 A CB -0.705 18.261 19.000 -0.057 0.000 0.806 25 A HN 0.400 nan 8.150 nan 0.000 0.451 26 A N -1.849 121.036 122.820 0.108 0.000 2.015 26 A HA 0.312 4.632 4.320 -0.000 0.000 0.219 26 A C 2.048 179.710 177.584 0.130 0.000 1.163 26 A CA 1.716 53.864 52.037 0.186 0.000 0.646 26 A CB -0.825 18.273 19.000 0.164 0.000 0.806 26 A HN 1.932 nan 8.150 nan 0.000 0.448 27 G N -1.796 107.046 108.800 0.071 0.000 2.148 27 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.203 27 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.203 27 G C -0.234 174.677 174.900 0.018 0.000 0.993 27 G CA 0.090 45.218 45.100 0.047 0.000 0.661 27 G HN 0.494 nan 8.290 nan 0.000 0.518 28 N N 0.827 119.531 118.700 0.007 0.000 2.477 28 N HA 0.635 5.375 4.740 -0.000 0.000 0.284 28 N C -2.666 172.829 175.510 -0.024 0.000 1.182 28 N CA -1.515 51.530 53.050 -0.008 0.000 0.949 28 N CB 0.901 39.383 38.487 -0.008 0.000 1.204 28 N HN -0.004 nan 8.380 nan 0.000 0.526 29 P HA 0.099 nan 4.420 nan 0.000 0.268 29 P C -0.326 176.951 177.300 -0.039 0.000 1.205 29 P CA -0.035 63.049 63.100 -0.027 0.000 0.771 29 P CB 0.190 31.878 31.700 -0.019 0.000 0.858 30 T N 0.897 115.424 114.554 -0.046 0.000 2.909 30 T HA 0.449 4.798 4.350 -0.000 0.000 0.289 30 T C 0.414 175.096 174.700 -0.030 0.000 1.005 30 T CA -0.943 61.125 62.100 -0.054 0.000 1.084 30 T CB 0.874 69.698 68.868 -0.073 0.000 0.975 30 T HN 0.202 nan 8.240 nan 0.000 0.509 31 R N 0.968 121.454 120.500 -0.024 0.000 2.726 31 R HA 0.216 4.556 4.340 -0.000 0.000 0.272 31 R C 0.828 177.130 176.300 0.003 0.000 1.097 31 R CA -0.718 55.377 56.100 -0.008 0.000 1.198 31 R CB 0.181 30.479 30.300 -0.003 0.000 1.114 31 R HN 0.620 nan 8.270 nan 0.000 0.550 32 D N 0.682 121.089 120.400 0.012 0.000 2.182 32 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 32 D C -0.026 176.296 176.300 0.036 0.000 0.986 32 D CA 1.603 55.615 54.000 0.020 0.000 0.847 32 D CB 0.230 41.042 40.800 0.020 0.000 0.942 32 D HN 0.339 nan 8.370 nan 0.000 0.467 33 Q N 0.561 120.388 119.800 0.046 0.000 2.310 33 Q HA 0.325 4.664 4.340 -0.000 0.000 0.270 33 Q C -0.694 175.360 176.000 0.090 0.000 1.025 33 Q CA -0.467 55.383 55.803 0.078 0.000 0.772 33 Q CB 2.522 31.314 28.738 0.089 0.000 1.253 33 Q HN -0.007 nan 8.270 nan 0.000 0.450 34 E N 2.639 122.913 120.200 0.123 0.000 2.272 34 E HA 0.423 4.773 4.350 -0.000 0.000 0.269 34 E C -0.559 176.195 176.600 0.256 0.000 0.877 34 E CA -0.735 55.745 56.400 0.132 0.000 0.755 34 E CB 2.395 32.123 29.700 0.047 0.000 1.192 34 E HN 0.554 nan 8.360 nan 0.000 0.422 35 I N 2.690 123.420 120.570 0.267 0.000 2.363 35 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 35 I C 0.371 176.799 176.117 0.520 0.000 1.075 35 I CA -0.014 61.496 61.300 0.349 0.000 1.333 35 I CB 0.541 38.659 38.000 0.197 0.000 1.415 35 I HN 0.313 nan 8.210 nan 0.000 0.502 36 W N 5.760 127.155 121.300 0.158 0.000 3.898 36 W HA 0.163 4.823 4.660 0.001 0.000 0.387 36 W C 0.171 176.735 176.519 0.076 0.000 1.146 36 W CA -0.555 56.855 57.345 0.107 0.000 1.065 36 W CB 1.269 30.799 29.460 0.116 0.000 1.660 36 W HN 0.497 nan 8.180 nan 0.000 0.627 37 N N 1.145 119.615 118.700 -0.384 0.000 2.268 37 N HA 0.099 4.839 4.740 -0.000 0.000 0.204 37 N C -0.419 175.067 175.510 -0.039 0.000 1.124 37 N CA 0.098 52.900 53.050 -0.415 0.000 0.838 37 N CB -0.043 38.037 38.487 -0.678 0.000 0.994 37 N HN 0.133 nan 8.380 nan 0.000 0.489 38 R N 0.830 121.379 120.500 0.082 0.000 2.278 38 R HA 0.281 4.620 4.340 -0.000 0.000 0.322 38 R C 0.082 176.409 176.300 0.045 0.000 1.058 38 R CA -0.465 55.710 56.100 0.125 0.000 0.991 38 R CB 0.888 31.268 30.300 0.132 0.000 1.140 38 R HN 0.057 nan 8.270 nan 0.000 0.518 39 L N 1.523 122.738 121.223 -0.014 0.000 2.418 39 L HA 0.142 4.482 4.340 -0.000 0.000 0.218 39 L C 0.826 177.597 176.870 -0.166 0.000 1.125 39 L CA 0.964 55.698 54.840 -0.176 0.000 0.835 39 L CB 0.171 42.070 42.059 -0.266 0.000 0.953 39 L HN 0.484 nan 8.230 nan 0.000 0.454 40 A N -0.569 122.275 122.820 0.039 0.000 2.343 40 A HA 0.569 4.889 4.320 -0.000 0.000 0.308 40 A C -0.307 177.371 177.584 0.156 0.000 1.092 40 A CA -0.717 51.403 52.037 0.138 0.000 0.751 40 A CB 0.791 19.857 19.000 0.110 0.000 1.203 40 A HN 0.033 nan 8.150 nan 0.000 0.452 41 K N 2.810 123.300 120.400 0.150 0.000 2.202 41 K HA 0.267 4.586 4.320 -0.000 0.000 0.264 41 K C -1.794 174.940 176.600 0.224 0.000 1.010 41 K CA -1.646 54.724 56.287 0.139 0.000 0.940 41 K CB 0.659 33.211 32.500 0.087 0.000 0.983 41 K HN 0.279 nan 8.250 nan 0.000 0.475 42 P HA -0.250 nan 4.420 nan 0.000 0.218 42 P C 0.184 177.479 177.300 -0.008 0.000 1.150 42 P CA 1.494 64.599 63.100 0.009 0.000 0.841 42 P CB 0.062 31.741 31.700 -0.036 0.000 0.784 43 D N -1.743 118.702 120.400 0.075 0.000 2.340 43 D HA 0.082 4.722 4.640 -0.000 0.000 0.220 43 D C 0.640 177.021 176.300 0.135 0.000 1.039 43 D CA -0.030 54.012 54.000 0.071 0.000 0.866 43 D CB -0.270 40.556 40.800 0.043 0.000 0.913 43 D HN 0.065 nan 8.370 nan 0.000 0.523 44 A N 2.722 125.684 122.820 0.238 0.000 2.498 44 A HA 0.299 4.618 4.320 -0.000 0.000 0.239 44 A C -2.034 175.657 177.584 0.178 0.000 1.068 44 A CA -0.912 51.233 52.037 0.180 0.000 0.766 44 A CB -0.040 19.053 19.000 0.155 0.000 1.003 44 A HN 0.044 nan 8.150 nan 0.000 0.497 45 P HA 0.457 nan 4.420 nan 0.000 0.271 45 P C 0.442 177.676 177.300 -0.111 0.000 1.218 45 P CA 1.208 64.295 63.100 -0.022 0.000 0.780 45 P CB 0.809 32.468 31.700 -0.069 0.000 0.901 46 G N 0.715 109.471 108.800 -0.073 0.000 2.525 46 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.685 46 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.685 46 G C -1.146 173.739 174.900 -0.026 0.000 1.290 46 G CA -0.787 44.241 45.100 -0.119 0.000 0.915 46 G HN 0.637 nan 8.290 nan 0.000 0.548 47 E N 0.423 120.587 120.200 -0.059 0.000 2.257 47 E HA 0.194 4.544 4.350 -0.000 0.000 0.278 47 E C 0.053 176.658 176.600 0.008 0.000 1.049 47 E CA -0.366 56.042 56.400 0.012 0.000 0.876 47 E CB 0.116 29.800 29.700 -0.027 0.000 1.035 47 E HN 0.459 nan 8.360 nan 0.000 0.419 48 H N 4.899 123.970 119.070 0.002 0.000 2.722 48 H HA 0.243 4.799 4.556 -0.001 0.000 0.328 48 H C 0.304 175.670 175.328 0.063 0.000 1.067 48 H CA 0.024 56.097 56.048 0.040 0.000 1.447 48 H CB 0.589 30.380 29.762 0.048 0.000 1.469 48 H HN 0.445 nan 8.280 nan 0.000 0.544 49 I N 0.698 121.362 120.570 0.157 0.000 2.865 49 I HA 0.343 4.513 4.170 -0.000 0.000 0.302 49 I C -1.336 174.888 176.117 0.178 0.000 1.140 49 I CA -1.373 60.036 61.300 0.181 0.000 1.021 49 I CB 2.242 40.398 38.000 0.258 0.000 1.233 49 I HN 0.229 nan 8.210 nan 0.000 0.427 50 L N 5.415 126.731 121.223 0.156 0.000 2.295 50 L HA 0.661 5.001 4.340 -0.000 0.000 0.285 50 L C -1.310 175.638 176.870 0.131 0.000 1.035 50 L CA -0.180 54.709 54.840 0.082 0.000 0.806 50 L CB 1.336 43.428 42.059 0.055 0.000 1.214 50 L HN 0.634 nan 8.230 nan 0.000 0.426 51 L N 6.143 127.420 121.223 0.091 0.000 2.334 51 L HA 0.708 5.048 4.340 -0.000 0.000 0.276 51 L C -0.936 175.902 176.870 -0.052 0.000 1.014 51 L CA -0.860 54.082 54.840 0.171 0.000 0.815 51 L CB 1.791 44.062 42.059 0.353 0.000 1.268 51 L HN 0.676 nan 8.230 nan 0.000 0.428 52 L N 0.506 121.526 121.223 -0.339 0.000 2.469 52 L HA 1.125 5.464 4.340 -0.000 0.000 0.256 52 L C -0.501 175.641 176.870 -1.214 0.000 1.006 52 L CA -0.272 54.051 54.840 -0.862 0.000 0.832 52 L CB 2.072 43.880 42.059 -0.418 0.000 1.421 52 L HN 0.563 nan 8.230 nan 0.000 0.410 53 G N 0.222 107.983 108.800 -1.731 0.000 2.523 53 G HA2 0.607 4.566 3.960 -0.000 0.000 0.291 53 G HA3 0.607 4.566 3.960 -0.000 0.000 0.291 53 G C -2.142 172.331 174.900 -0.712 0.000 1.450 53 G CA -0.677 43.860 45.100 -0.938 0.000 0.790 53 G HN 0.724 nan 8.290 nan 0.000 0.496 54 Q N -1.252 118.416 119.800 -0.220 0.000 2.359 54 Q HA 0.735 5.075 4.340 -0.000 0.000 0.275 54 Q C -0.975 174.978 176.000 -0.078 0.000 1.082 54 Q CA -1.031 54.675 55.803 -0.162 0.000 0.849 54 Q CB 3.195 31.781 28.738 -0.253 0.000 1.377 54 Q HN 0.372 nan 8.270 nan 0.000 0.452 55 V N 1.588 121.388 119.914 -0.191 0.000 2.487 55 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 55 V C -1.420 174.488 176.094 -0.310 0.000 1.028 55 V CA -0.749 61.503 62.300 -0.080 0.000 0.860 55 V CB 0.673 32.546 31.823 0.083 0.000 0.991 55 V HN 0.600 nan 8.190 nan 0.000 0.427 56 Y N 2.473 122.819 120.300 0.076 0.000 2.409 56 Y HA 0.527 5.076 4.550 -0.000 0.000 0.339 56 Y C 0.494 176.430 175.900 0.059 0.000 1.033 56 Y CA -1.105 57.031 58.100 0.060 0.000 1.094 56 Y CB 1.369 39.842 38.460 0.020 0.000 1.210 56 Y HN 0.831 nan 8.280 nan 0.000 0.456 57 D N 0.184 120.700 120.400 0.192 0.000 2.447 57 D HA 0.143 4.782 4.640 -0.000 0.000 0.265 57 D C 1.469 177.823 176.300 0.090 0.000 1.250 57 D CA -0.315 53.762 54.000 0.128 0.000 1.046 57 D CB 0.289 41.157 40.800 0.113 0.000 1.095 57 D HN 0.661 nan 8.370 nan 0.000 0.555 58 G N -1.124 107.708 108.800 0.054 0.000 2.559 58 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.216 58 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.216 58 G C 0.927 175.809 174.900 -0.030 0.000 1.126 58 G CA 0.149 45.261 45.100 0.019 0.000 0.778 58 G HN 0.477 nan 8.290 nan 0.000 0.543 59 N N 0.299 118.960 118.700 -0.066 0.000 2.280 59 N HA 0.116 4.855 4.740 -0.000 0.000 0.192 59 N C 1.550 176.799 175.510 -0.435 0.000 1.109 59 N CA 0.784 53.703 53.050 -0.218 0.000 0.855 59 N CB 0.638 39.017 38.487 -0.179 0.000 0.974 59 N HN 0.360 nan 8.380 nan 0.000 0.482 60 G N 0.714 109.381 108.800 -0.222 0.000 2.132 60 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.234 60 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.234 60 G C -0.417 174.520 174.900 0.061 0.000 0.989 60 G CA -0.119 44.900 45.100 -0.135 0.000 0.676 60 G HN 0.535 nan 8.290 nan 0.000 0.522 61 H N -1.001 118.205 119.070 0.226 0.000 2.499 61 H HA 0.626 5.182 4.556 -0.000 0.000 0.340 61 H C 0.755 176.171 175.328 0.147 0.000 1.148 61 H CA -1.158 55.004 56.048 0.190 0.000 1.215 61 H CB 1.354 31.177 29.762 0.101 0.000 1.529 61 H HN 0.166 nan 8.280 nan 0.000 0.510 62 L N 2.262 123.595 121.223 0.183 0.000 2.490 62 L HA 0.029 4.369 4.340 -0.000 0.000 0.274 62 L C -0.284 176.597 176.870 0.018 0.000 1.201 62 L CA -0.271 54.531 54.840 -0.063 0.000 0.869 62 L CB 0.437 42.451 42.059 -0.076 0.000 1.123 62 L HN 0.366 nan 8.230 nan 0.000 0.484 63 V N 4.960 124.862 119.914 -0.019 0.000 2.320 63 V HA 0.188 4.308 4.120 -0.000 0.000 0.265 63 V C 0.991 177.142 176.094 0.096 0.000 1.048 63 V CA -0.193 62.143 62.300 0.059 0.000 0.865 63 V CB 0.720 32.584 31.823 0.068 0.000 1.043 63 V HN 0.691 nan 8.190 nan 0.000 0.474 64 R N 2.024 122.611 120.500 0.144 0.000 2.317 64 R HA 0.078 4.417 4.340 -0.000 0.000 0.208 64 R C 0.321 176.844 176.300 0.372 0.000 0.914 64 R CA 0.400 56.632 56.100 0.221 0.000 1.060 64 R CB 0.236 30.677 30.300 0.235 0.000 1.015 64 R HN 0.861 nan 8.270 nan 0.000 0.498 65 D N -0.593 120.020 120.400 0.357 0.000 2.593 65 D HA -0.001 4.639 4.640 -0.000 0.000 0.241 65 D C -0.106 176.443 176.300 0.414 0.000 1.257 65 D CA -0.411 53.906 54.000 0.529 0.000 0.828 65 D CB 0.240 41.290 40.800 0.417 0.000 1.049 65 D HN -0.055 nan 8.370 nan 0.000 0.490 66 S N -0.343 115.549 115.700 0.320 0.000 2.646 66 S HA 0.664 5.134 4.470 -0.000 0.000 0.276 66 S C -0.545 174.244 174.600 0.314 0.000 1.222 66 S CA -0.922 57.434 58.200 0.260 0.000 1.014 66 S CB 1.184 64.492 63.200 0.181 0.000 0.991 66 S HN 0.224 nan 8.310 nan 0.000 0.533 67 F N 1.856 121.865 119.950 0.098 0.000 2.547 67 F HA 0.723 5.249 4.527 -0.000 0.000 0.316 67 F C -2.020 173.834 175.800 0.091 0.000 1.121 67 F CA -1.131 56.906 58.000 0.063 0.000 0.911 67 F CB 1.192 40.181 39.000 -0.019 0.000 1.179 67 F HN 0.539 nan 8.300 nan 0.000 0.443 68 L N 5.254 126.093 121.223 -0.640 0.000 2.346 68 L HA 0.534 4.874 4.340 -0.000 0.000 0.276 68 L C -0.789 175.605 176.870 -0.794 0.000 1.006 68 L CA -0.452 54.031 54.840 -0.595 0.000 0.817 68 L CB 2.069 43.727 42.059 -0.668 0.000 1.272 68 L HN 0.572 nan 8.230 nan 0.000 0.421 69 E N 2.074 122.005 120.200 -0.448 0.000 2.222 69 E HA 0.695 5.044 4.350 -0.000 0.000 0.267 69 E C -1.173 175.281 176.600 -0.243 0.000 0.884 69 E CA -0.809 55.351 56.400 -0.400 0.000 0.764 69 E CB 2.917 32.595 29.700 -0.037 0.000 1.169 69 E HN 0.405 nan 8.360 nan 0.000 0.413 70 V N -0.405 119.289 119.914 -0.367 0.000 3.001 70 V HA 0.673 4.793 4.120 -0.000 0.000 0.314 70 V C -1.093 175.053 176.094 0.088 0.000 1.099 70 V CA -0.881 61.335 62.300 -0.140 0.000 0.989 70 V CB 2.356 34.041 31.823 -0.231 0.000 1.040 70 V HN 0.844 nan 8.190 nan 0.000 0.434 71 W N 4.688 126.000 121.300 0.021 0.000 3.132 71 W HA 0.638 5.298 4.660 -0.001 0.000 0.337 71 W C -1.607 175.047 176.519 0.225 0.000 1.082 71 W CA -0.446 57.010 57.345 0.185 0.000 1.242 71 W CB 2.055 31.657 29.460 0.238 0.000 1.354 71 W HN 1.030 nan 8.180 nan 0.000 0.461 72 Q N 3.747 123.431 119.800 -0.193 0.000 2.462 72 Q HA 0.777 5.117 4.340 -0.000 0.000 0.285 72 Q C -1.206 174.431 176.000 -0.604 0.000 1.035 72 Q CA -0.979 54.667 55.803 -0.262 0.000 0.799 72 Q CB 2.119 30.768 28.738 -0.149 0.000 1.452 72 Q HN 0.380 nan 8.270 nan 0.000 0.404 73 A N 1.431 123.660 122.820 -0.985 0.000 2.366 73 A HA 0.383 4.703 4.320 -0.000 0.000 0.249 73 A C -0.187 177.067 177.584 -0.551 0.000 1.084 73 A CA 0.057 51.452 52.037 -1.071 0.000 0.794 73 A CB -0.059 18.283 19.000 -1.097 0.000 1.034 73 A HN 0.878 nan 8.150 nan 0.000 0.491 74 D N 0.426 120.469 120.400 -0.594 0.000 2.346 74 D HA 0.288 4.928 4.640 -0.000 0.000 0.249 74 D C 1.116 177.026 176.300 -0.650 0.000 1.308 74 D CA 0.274 53.679 54.000 -0.991 0.000 0.987 74 D CB 0.156 40.394 40.800 -0.937 0.000 1.114 74 D HN 0.472 nan 8.370 nan 0.000 0.529 75 A N -0.424 122.028 122.820 -0.612 0.000 2.121 75 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 75 A C 1.568 178.975 177.584 -0.295 0.000 1.154 75 A CA 0.910 52.708 52.037 -0.397 0.000 0.679 75 A CB -0.669 18.130 19.000 -0.335 0.000 0.795 75 A HN 0.506 nan 8.150 nan 0.000 0.458 76 N N -0.652 117.873 118.700 -0.290 0.000 2.398 76 N HA 0.149 4.889 4.740 -0.000 0.000 0.188 76 N C 1.039 176.426 175.510 -0.206 0.000 1.122 76 N CA 0.960 53.885 53.050 -0.207 0.000 0.866 76 N CB 0.285 38.670 38.487 -0.170 0.000 0.970 76 N HN 0.594 nan 8.380 nan 0.000 0.462 77 G N 0.806 109.438 108.800 -0.280 0.000 2.160 77 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 77 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 77 G C -0.380 174.349 174.900 -0.285 0.000 1.022 77 G CA -0.147 44.783 45.100 -0.284 0.000 0.741 77 G HN 0.386 nan 8.290 nan 0.000 0.508 78 E N -0.761 119.252 120.200 -0.313 0.000 2.199 78 E HA 0.502 4.852 4.350 -0.000 0.000 0.269 78 E C -0.805 175.611 176.600 -0.307 0.000 0.899 78 E CA -0.974 55.298 56.400 -0.214 0.000 0.772 78 E CB 1.317 30.956 29.700 -0.102 0.000 1.155 78 E HN 0.250 nan 8.360 nan 0.000 0.408 79 Y N 1.663 121.905 120.300 -0.095 0.000 2.335 79 Y HA 0.055 4.605 4.550 -0.001 0.000 0.331 79 Y C 0.468 176.365 175.900 -0.004 0.000 1.094 79 Y CA -0.168 57.839 58.100 -0.155 0.000 1.253 79 Y CB 0.811 39.214 38.460 -0.095 0.000 1.203 79 Y HN 0.201 nan 8.280 nan 0.000 0.508 80 Q N 3.917 123.798 119.800 0.135 0.000 2.466 80 Q HA 0.103 4.443 4.340 -0.000 0.000 0.242 80 Q C 0.051 176.265 176.000 0.356 0.000 1.046 80 Q CA -0.325 55.608 55.803 0.218 0.000 0.841 80 Q CB 0.999 29.871 28.738 0.222 0.000 1.193 80 Q HN 0.805 nan 8.270 nan 0.000 0.508 81 D N 0.166 120.815 120.400 0.416 0.000 2.347 81 D HA -0.032 4.608 4.640 -0.000 0.000 0.213 81 D C 0.269 176.742 176.300 0.289 0.000 0.985 81 D CA 0.005 54.282 54.000 0.462 0.000 0.879 81 D CB 0.278 41.282 40.800 0.340 0.000 0.919 81 D HN 0.280 nan 8.370 nan 0.000 0.526 82 A N 0.735 123.686 122.820 0.218 0.000 2.807 82 A HA 0.219 4.539 4.320 -0.000 0.000 0.307 82 A C -0.802 176.878 177.584 0.159 0.000 1.532 82 A CA -0.614 51.517 52.037 0.157 0.000 1.215 82 A CB -1.122 17.942 19.000 0.106 0.000 1.127 82 A HN 0.268 nan 8.150 nan 0.000 0.543 83 Y N 3.118 123.473 120.300 0.092 0.000 2.465 83 Y HA 0.331 4.880 4.550 -0.001 0.000 0.331 83 Y C 0.168 176.110 175.900 0.070 0.000 1.102 83 Y CA 0.770 58.926 58.100 0.094 0.000 1.358 83 Y CB 0.378 38.892 38.460 0.089 0.000 1.213 83 Y HN 0.684 nan 8.280 nan 0.000 0.525 84 N N 5.431 123.868 118.700 -0.437 0.000 2.554 84 N HA 0.104 4.844 4.740 -0.000 0.000 0.271 84 N C -0.675 174.658 175.510 -0.296 0.000 1.081 84 N CA -0.490 52.437 53.050 -0.206 0.000 0.994 84 N CB 1.059 39.505 38.487 -0.069 0.000 1.641 84 N HN 0.818 nan 8.380 nan 0.000 0.511 85 L N 1.984 123.121 121.223 -0.145 0.000 2.610 85 L HA 0.138 4.478 4.340 -0.000 0.000 0.232 85 L C 1.464 178.304 176.870 -0.049 0.000 1.149 85 L CA 0.691 55.477 54.840 -0.090 0.000 0.872 85 L CB 0.074 42.147 42.059 0.024 0.000 0.992 85 L HN 0.562 nan 8.230 nan 0.000 0.447 86 E N -0.459 119.715 120.200 -0.044 0.000 2.435 86 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 86 E C 0.180 176.765 176.600 -0.024 0.000 1.029 86 E CA -0.181 56.208 56.400 -0.019 0.000 0.865 86 E CB 0.211 29.907 29.700 -0.005 0.000 0.833 86 E HN 0.428 nan 8.360 nan 0.000 0.510 87 N N 0.606 119.272 118.700 -0.057 0.000 2.492 87 N HA 0.016 4.756 4.740 -0.000 0.000 0.260 87 N C 0.566 176.072 175.510 -0.008 0.000 1.215 87 N CA 0.172 53.201 53.050 -0.035 0.000 0.923 87 N CB 1.185 39.628 38.487 -0.073 0.000 1.092 87 N HN 0.030 nan 8.380 nan 0.000 0.448 88 A N 1.802 124.646 122.820 0.040 0.000 1.972 88 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 88 A C 0.436 178.101 177.584 0.136 0.000 1.169 88 A CA 1.132 53.217 52.037 0.081 0.000 0.635 88 A CB -0.240 18.814 19.000 0.091 0.000 0.810 88 A HN 0.593 nan 8.150 nan 0.000 0.446 89 F N -0.059 119.867 119.950 -0.040 0.000 2.561 89 F HA 0.521 5.048 4.527 -0.000 0.000 0.313 89 F C -1.257 174.508 175.800 -0.057 0.000 1.126 89 F CA -1.313 56.654 58.000 -0.055 0.000 0.918 89 F CB 1.400 40.353 39.000 -0.077 0.000 1.199 89 F HN -0.046 nan 8.300 nan 0.000 0.444 90 N N 3.255 121.419 118.700 -0.892 0.000 2.314 90 N HA 0.208 4.948 4.740 -0.000 0.000 0.304 90 N C -0.044 174.843 175.510 -1.039 0.000 1.073 90 N CA -0.395 52.267 53.050 -0.646 0.000 0.822 90 N CB 2.198 40.461 38.487 -0.373 0.000 1.280 90 N HN 0.596 nan 8.380 nan 0.000 0.489 91 S N 0.597 116.047 115.700 -0.416 0.000 2.489 91 S HA 0.059 4.529 4.470 -0.000 0.000 0.228 91 S C 0.194 174.836 174.600 0.070 0.000 0.995 91 S CA 0.506 58.530 58.200 -0.293 0.000 0.934 91 S CB -0.083 62.843 63.200 -0.457 0.000 0.771 91 S HN 0.512 nan 8.310 nan 0.000 0.522 92 F N 0.601 120.709 119.950 0.264 0.000 2.492 92 F HA 0.693 5.219 4.527 -0.001 0.000 0.327 92 F C 0.257 176.195 175.800 0.230 0.000 1.079 92 F CA -0.338 57.914 58.000 0.419 0.000 0.967 92 F CB 1.402 40.695 39.000 0.489 0.000 1.169 92 F HN 0.009 nan 8.300 nan 0.000 0.472 93 G N 4.042 112.379 108.800 -0.772 0.000 2.645 93 G HA2 0.639 4.599 3.960 -0.000 0.000 0.292 93 G HA3 0.639 4.599 3.960 -0.000 0.000 0.292 93 G C -1.978 172.400 174.900 -0.870 0.000 1.415 93 G CA -1.126 43.632 45.100 -0.570 0.000 0.785 93 G HN 0.703 nan 8.290 nan 0.000 0.483 94 R N -0.848 119.345 120.500 -0.512 0.000 2.725 94 R HA 0.783 5.123 4.340 -0.000 0.000 0.277 94 R C -1.140 174.669 176.300 -0.818 0.000 0.987 94 R CA -0.686 55.098 56.100 -0.526 0.000 0.901 94 R CB 2.557 32.839 30.300 -0.030 0.000 1.207 94 R HN 0.646 nan 8.270 nan 0.000 0.463 95 T N -0.044 113.991 114.554 -0.866 0.000 2.816 95 T HA 0.819 5.169 4.350 -0.000 0.000 0.299 95 T C -1.778 172.684 174.700 -0.396 0.000 1.230 95 T CA -0.425 61.087 62.100 -0.980 0.000 1.007 95 T CB 1.854 70.357 68.868 -0.609 0.000 1.289 95 T HN 0.687 nan 8.240 nan 0.000 0.508 96 A N 1.157 123.970 122.820 -0.012 0.000 2.556 96 A HA 0.791 5.111 4.320 -0.000 0.000 0.294 96 A C -0.109 177.633 177.584 0.264 0.000 1.091 96 A CA -0.584 51.620 52.037 0.280 0.000 0.704 96 A CB 1.249 20.612 19.000 0.605 0.000 1.300 96 A HN 1.080 nan 8.150 nan 0.000 0.406 97 T N 0.312 115.017 114.554 0.252 0.000 2.794 97 T HA 0.494 4.843 4.350 -0.000 0.000 0.296 97 T C 0.563 175.255 174.700 -0.014 0.000 0.949 97 T CA 0.283 62.491 62.100 0.180 0.000 1.101 97 T CB 0.160 69.145 68.868 0.195 0.000 0.905 97 T HN 1.329 nan 8.240 nan 0.000 0.516 98 T N 1.197 115.728 114.554 -0.039 0.000 2.934 98 T HA 0.101 4.450 4.350 -0.000 0.000 0.306 98 T C 0.756 175.386 174.700 -0.118 0.000 1.042 98 T CA -0.530 61.480 62.100 -0.151 0.000 1.145 98 T CB -0.246 68.606 68.868 -0.027 0.000 0.982 98 T HN 0.539 nan 8.240 nan 0.000 0.544 99 F N 1.055 121.017 119.950 0.021 0.000 2.641 99 F HA -0.006 4.521 4.527 -0.001 0.000 0.298 99 F C 1.976 177.783 175.800 0.012 0.000 1.146 99 F CA 0.016 58.019 58.000 0.004 0.000 1.464 99 F CB -0.217 38.769 39.000 -0.024 0.000 1.101 99 F HN 0.660 nan 8.300 nan 0.000 0.585 100 D N 0.441 120.924 120.400 0.139 0.000 2.584 100 D HA 0.047 4.687 4.640 -0.000 0.000 0.254 100 D C 2.165 178.501 176.300 0.061 0.000 1.085 100 D CA 0.844 54.899 54.000 0.092 0.000 0.971 100 D CB -0.740 40.104 40.800 0.074 0.000 1.103 100 D HN 0.169 nan 8.370 nan 0.000 0.453 101 A N 0.379 123.223 122.820 0.040 0.000 2.021 101 A HA 0.377 4.697 4.320 -0.000 0.000 0.216 101 A C 1.889 179.478 177.584 0.009 0.000 1.163 101 A CA 1.490 53.540 52.037 0.022 0.000 0.676 101 A CB -0.618 18.387 19.000 0.009 0.000 0.818 101 A HN 0.538 nan 8.150 nan 0.000 0.453 102 G N -0.658 108.153 108.800 0.018 0.000 2.160 102 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 102 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 102 G C -0.107 174.784 174.900 -0.015 0.000 1.022 102 G CA 0.525 45.631 45.100 0.010 0.000 0.741 102 G HN 0.757 nan 8.290 nan 0.000 0.508 103 E N 0.223 120.412 120.200 -0.020 0.000 2.183 103 E HA 0.577 4.927 4.350 -0.000 0.000 0.271 103 E C 0.626 177.222 176.600 -0.006 0.000 0.919 103 E CA -1.416 54.927 56.400 -0.094 0.000 0.781 103 E CB 0.925 30.551 29.700 -0.124 0.000 1.140 103 E HN 0.422 nan 8.360 nan 0.000 0.402 104 W N 2.946 124.235 121.300 -0.019 0.000 2.578 104 W HA 0.620 5.280 4.660 -0.001 0.000 0.346 104 W C -0.940 175.541 176.519 -0.062 0.000 1.075 104 W CA -0.903 56.416 57.345 -0.044 0.000 1.233 104 W CB 0.820 30.242 29.460 -0.064 0.000 1.358 104 W HN 0.511 nan 8.180 nan 0.000 0.574 105 T N -0.111 114.590 114.554 0.245 0.000 2.906 105 T HA 0.801 5.151 4.350 -0.000 0.000 0.295 105 T C -1.255 173.488 174.700 0.072 0.000 1.075 105 T CA -0.894 61.257 62.100 0.084 0.000 1.005 105 T CB 2.356 71.181 68.868 -0.072 0.000 1.136 105 T HN 0.523 nan 8.240 nan 0.000 0.498 106 L N 1.507 122.694 121.223 -0.061 0.000 2.445 106 L HA 0.501 4.841 4.340 -0.000 0.000 0.262 106 L C -0.804 175.868 176.870 -0.329 0.000 0.974 106 L CA -0.982 53.770 54.840 -0.147 0.000 0.822 106 L CB 2.408 44.463 42.059 -0.006 0.000 1.339 106 L HN 0.765 nan 8.230 nan 0.000 0.409 107 H N 1.331 120.430 119.070 0.048 0.000 2.587 107 H HA 0.541 5.097 4.556 -0.000 0.000 0.325 107 H C -0.607 174.757 175.328 0.060 0.000 1.012 107 H CA -0.225 55.869 56.048 0.076 0.000 1.213 107 H CB 2.235 32.047 29.762 0.082 0.000 1.431 107 H HN 0.525 nan 8.280 nan 0.000 0.492 108 T N 1.538 116.177 114.554 0.142 0.000 2.645 108 T HA 0.462 4.812 4.350 -0.000 0.000 0.300 108 T C -1.000 173.706 174.700 0.010 0.000 1.210 108 T CA -0.484 61.675 62.100 0.097 0.000 1.034 108 T CB 1.210 70.131 68.868 0.088 0.000 1.537 108 T HN 0.377 nan 8.240 nan 0.000 0.492 109 V N 0.116 120.027 119.914 -0.004 0.000 2.919 109 V HA 0.718 4.838 4.120 -0.000 0.000 0.316 109 V C -0.103 175.908 176.094 -0.139 0.000 1.077 109 V CA -1.118 61.079 62.300 -0.171 0.000 0.977 109 V CB 1.508 33.123 31.823 -0.347 0.000 1.039 109 V HN 0.942 nan 8.190 nan 0.000 0.441 110 K N 3.607 123.881 120.400 -0.211 0.000 2.447 110 K HA 0.296 4.615 4.320 -0.000 0.000 0.281 110 K C -2.284 174.126 176.600 -0.316 0.000 1.031 110 K CA -1.305 54.782 56.287 -0.333 0.000 1.019 110 K CB 0.656 32.888 32.500 -0.447 0.000 0.918 110 K HN 0.679 nan 8.250 nan 0.000 0.476 111 P HA 0.064 nan 4.420 nan 0.000 0.275 111 P C -0.116 177.008 177.300 -0.294 0.000 1.228 111 P CA -0.337 62.577 63.100 -0.311 0.000 0.786 111 P CB 1.047 32.566 31.700 -0.302 0.000 0.927 112 G N 1.522 110.139 108.800 -0.306 0.000 2.588 112 G HA2 0.315 4.275 3.960 -0.000 0.000 0.278 112 G HA3 0.315 4.275 3.960 -0.000 0.000 0.278 112 G C -0.420 174.361 174.900 -0.198 0.000 1.307 112 G CA -0.570 44.391 45.100 -0.231 0.000 1.016 112 G HN 0.374 nan 8.290 nan 0.000 0.503 113 V N -0.489 119.351 119.914 -0.125 0.000 2.583 113 V HA 0.339 4.458 4.120 -0.000 0.000 0.287 113 V C 0.153 176.211 176.094 -0.060 0.000 1.051 113 V CA -0.227 62.037 62.300 -0.060 0.000 1.010 113 V CB 1.300 33.109 31.823 -0.023 0.000 0.988 113 V HN 0.387 nan 8.190 nan 0.000 0.478 114 V N 4.526 124.442 119.914 0.002 0.000 2.588 114 V HA 0.433 4.553 4.120 -0.000 0.000 0.304 114 V C -0.093 176.048 176.094 0.080 0.000 1.042 114 V CA -1.084 61.242 62.300 0.043 0.000 0.877 114 V CB 2.147 34.033 31.823 0.105 0.000 0.996 114 V HN 0.848 nan 8.190 nan 0.000 0.425 115 N N 3.553 122.287 118.700 0.056 0.000 2.525 115 N HA 0.168 4.907 4.740 -0.000 0.000 0.271 115 N C 0.090 175.628 175.510 0.046 0.000 1.194 115 N CA -0.232 52.845 53.050 0.045 0.000 0.964 115 N CB 0.709 39.213 38.487 0.028 0.000 1.126 115 N HN 0.909 nan 8.380 nan 0.000 0.452 116 N N 0.182 118.897 118.700 0.024 0.000 2.255 116 N HA 0.045 4.785 4.740 -0.000 0.000 0.253 116 N C 0.744 176.255 175.510 0.002 0.000 1.313 116 N CA -0.090 52.961 53.050 0.001 0.000 0.912 116 N CB -0.039 38.434 38.487 -0.023 0.000 1.145 116 N HN 0.439 nan 8.380 nan 0.000 0.511 117 A N -1.069 121.745 122.820 -0.010 0.000 2.067 117 A HA 0.120 4.440 4.320 -0.000 0.000 0.219 117 A C 1.885 179.468 177.584 -0.002 0.000 1.158 117 A CA 1.611 53.645 52.037 -0.005 0.000 0.661 117 A CB -1.141 17.851 19.000 -0.012 0.000 0.801 117 A HN 0.880 nan 8.150 nan 0.000 0.452 118 A N -1.781 121.037 122.820 -0.004 0.000 2.307 118 A HA 0.441 4.761 4.320 -0.000 0.000 0.218 118 A C 1.644 179.229 177.584 0.002 0.000 1.228 118 A CA 1.013 53.049 52.037 -0.001 0.000 0.857 118 A CB -0.876 18.122 19.000 -0.003 0.000 0.897 118 A HN 1.786 nan 8.150 nan 0.000 0.495 119 G N -1.357 107.446 108.800 0.005 0.000 2.143 119 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.249 119 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.249 119 G C 0.125 175.029 174.900 0.007 0.000 0.981 119 G CA 0.161 45.265 45.100 0.007 0.000 0.665 119 G HN 0.820 nan 8.290 nan 0.000 0.528 120 V N 1.979 121.896 119.914 0.006 0.000 2.498 120 V HA 0.459 4.578 4.120 -0.000 0.000 0.279 120 V C -1.535 174.568 176.094 0.015 0.000 1.048 120 V CA -1.681 60.623 62.300 0.007 0.000 0.967 120 V CB 1.439 33.263 31.823 0.001 0.000 0.988 120 V HN 0.149 nan 8.190 nan 0.000 0.473 121 P HA 0.204 nan 4.420 nan 0.000 0.271 121 P C -0.479 176.852 177.300 0.051 0.000 1.220 121 P CA 0.085 63.205 63.100 0.033 0.000 0.768 121 P CB 0.412 32.127 31.700 0.026 0.000 0.848 122 M N 2.232 121.884 119.600 0.085 0.000 2.277 122 M HA 0.459 4.938 4.480 -0.000 0.000 0.350 122 M C 0.764 177.184 176.300 0.200 0.000 1.180 122 M CA -0.740 54.636 55.300 0.127 0.000 1.103 122 M CB 1.412 34.090 32.600 0.129 0.000 1.577 122 M HN 0.331 nan 8.290 nan 0.000 0.459 123 A N 3.807 126.780 122.820 0.254 0.000 2.507 123 A HA 0.324 4.644 4.320 -0.000 0.000 0.235 123 A C -2.406 175.422 177.584 0.406 0.000 1.070 123 A CA -0.934 51.287 52.037 0.308 0.000 0.768 123 A CB -0.894 18.303 19.000 0.330 0.000 1.011 123 A HN 0.450 nan 8.150 nan 0.000 0.502 124 P HA 0.171 nan 4.420 nan 0.000 0.264 124 P C -0.602 176.829 177.300 0.218 0.000 1.193 124 P CA 0.887 64.089 63.100 0.171 0.000 0.763 124 P CB 0.301 32.045 31.700 0.073 0.000 0.810 125 H N 1.869 120.879 119.070 -0.100 0.000 3.037 125 H HA 0.506 5.062 4.556 -0.000 0.000 0.355 125 H C -1.406 173.770 175.328 -0.253 0.000 1.263 125 H CA -1.006 54.782 56.048 -0.434 0.000 1.129 125 H CB 0.870 30.065 29.762 -0.944 0.000 1.861 125 H HN 0.169 nan 8.280 nan 0.000 0.546 126 I N 2.339 122.733 120.570 -0.294 0.000 2.378 126 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 126 I C -0.252 175.823 176.117 -0.070 0.000 0.992 126 I CA -0.846 60.343 61.300 -0.185 0.000 1.154 126 I CB 1.590 39.473 38.000 -0.195 0.000 1.315 126 I HN 0.414 nan 8.210 nan 0.000 0.448 127 N N 7.391 126.146 118.700 0.091 0.000 2.488 127 N HA 0.488 5.228 4.740 -0.000 0.000 0.274 127 N C -0.674 174.938 175.510 0.171 0.000 1.111 127 N CA -0.063 53.108 53.050 0.201 0.000 0.974 127 N CB 2.234 40.911 38.487 0.316 0.000 1.089 127 N HN 0.449 nan 8.380 nan 0.000 0.465 128 I N 0.892 121.579 120.570 0.195 0.000 2.545 128 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 128 I C -0.288 175.961 176.117 0.221 0.000 1.040 128 I CA -0.530 60.844 61.300 0.123 0.000 1.068 128 I CB 1.869 39.909 38.000 0.067 0.000 1.251 128 I HN 0.249 nan 8.210 nan 0.000 0.424 129 S N 6.178 121.959 115.700 0.136 0.000 2.498 129 S HA 0.521 4.990 4.470 -0.000 0.000 0.317 129 S C -0.780 173.739 174.600 -0.136 0.000 1.090 129 S CA -0.445 57.781 58.200 0.042 0.000 1.089 129 S CB 1.532 64.816 63.200 0.141 0.000 0.997 129 S HN 0.368 nan 8.310 nan 0.000 0.470 130 L N 4.478 125.536 121.223 -0.274 0.000 2.282 130 L HA 0.721 5.061 4.340 -0.000 0.000 0.288 130 L C -1.641 174.997 176.870 -0.386 0.000 1.033 130 L CA -0.086 54.626 54.840 -0.213 0.000 0.807 130 L CB 0.057 42.048 42.059 -0.114 0.000 1.209 130 L HN 0.509 nan 8.230 nan 0.000 0.423 131 F N 4.172 124.151 119.950 0.049 0.000 2.561 131 F HA 0.918 5.445 4.527 -0.000 0.000 0.321 131 F C 0.278 176.136 175.800 0.096 0.000 1.065 131 F CA -0.066 58.000 58.000 0.109 0.000 0.934 131 F CB 2.111 41.267 39.000 0.260 0.000 1.215 131 F HN 0.738 nan 8.300 nan 0.000 0.471 132 A N 1.652 124.609 122.820 0.228 0.000 2.522 132 A HA 0.551 4.871 4.320 -0.000 0.000 0.291 132 A C -1.149 176.485 177.584 0.082 0.000 1.039 132 A CA -1.148 50.977 52.037 0.146 0.000 0.643 132 A CB 1.036 20.108 19.000 0.121 0.000 1.310 132 A HN 0.887 nan 8.150 nan 0.000 0.436 133 R N 0.384 120.915 120.500 0.052 0.000 2.585 133 R HA 0.419 4.759 4.340 -0.000 0.000 0.275 133 R C 1.028 177.337 176.300 0.015 0.000 1.018 133 R CA 1.394 57.501 56.100 0.012 0.000 1.072 133 R CB 0.160 30.442 30.300 -0.029 0.000 0.953 133 R HN 2.585 nan 8.270 nan 0.000 0.419 134 G N 3.272 112.074 108.800 0.004 0.000 2.234 134 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.260 134 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.260 134 G C 0.191 175.082 174.900 -0.015 0.000 0.987 134 G CA 0.284 45.383 45.100 -0.002 0.000 0.625 134 G HN 0.597 nan 8.290 nan 0.000 0.532 135 I N 2.039 122.601 120.570 -0.013 0.000 2.291 135 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 135 I C 1.055 177.155 176.117 -0.030 0.000 1.050 135 I CA -0.843 60.428 61.300 -0.049 0.000 1.245 135 I CB 1.051 39.009 38.000 -0.070 0.000 1.405 135 I HN -0.023 nan 8.210 nan 0.000 0.478 136 N N 5.418 124.089 118.700 -0.048 0.000 2.216 136 N HA 0.082 4.821 4.740 -0.000 0.000 0.183 136 N C 0.286 175.778 175.510 -0.030 0.000 1.017 136 N CA 1.172 54.205 53.050 -0.029 0.000 0.861 136 N CB 0.630 39.094 38.487 -0.038 0.000 0.986 136 N HN 0.513 nan 8.380 nan 0.000 0.428 137 I N 1.422 121.933 120.570 -0.098 0.000 2.582 137 I HA 0.102 4.272 4.170 -0.000 0.000 0.292 137 I C -0.340 175.593 176.117 -0.308 0.000 1.066 137 I CA -0.930 60.280 61.300 -0.150 0.000 1.053 137 I CB 1.510 39.388 38.000 -0.204 0.000 1.241 137 I HN 0.139 nan 8.210 nan 0.000 0.421 138 H N 6.524 125.350 119.070 -0.407 0.000 2.852 138 H HA 0.204 4.760 4.556 -0.000 0.000 0.362 138 H C -1.268 173.636 175.328 -0.707 0.000 1.122 138 H CA -0.273 55.328 56.048 -0.744 0.000 1.419 138 H CB 0.396 29.253 29.762 -1.509 0.000 1.401 138 H HN 0.461 nan 8.280 nan 0.000 0.609 139 L N 3.354 124.199 121.223 -0.631 0.000 2.275 139 L HA 0.194 4.533 4.340 -0.000 0.000 0.288 139 L C 0.360 177.034 176.870 -0.326 0.000 1.046 139 L CA -0.586 53.881 54.840 -0.622 0.000 0.805 139 L CB 0.788 42.237 42.059 -1.018 0.000 1.193 139 L HN 0.536 nan 8.230 nan 0.000 0.426 140 H N 1.674 120.736 119.070 -0.014 0.000 2.517 140 H HA 0.430 4.986 4.556 -0.000 0.000 0.317 140 H C -0.186 175.400 175.328 0.430 0.000 1.080 140 H CA -0.017 56.174 56.048 0.237 0.000 1.301 140 H CB 2.050 31.967 29.762 0.259 0.000 1.425 140 H HN 0.538 nan 8.280 nan 0.000 0.471 141 T N 2.507 117.403 114.554 0.571 0.000 2.778 141 T HA 0.556 4.906 4.350 -0.000 0.000 0.293 141 T C -0.768 174.224 174.700 0.487 0.000 1.144 141 T CA -0.778 61.606 62.100 0.473 0.000 1.010 141 T CB 1.794 70.867 68.868 0.342 0.000 1.325 141 T HN 0.609 nan 8.240 nan 0.000 0.515 142 R N 0.953 121.720 120.500 0.445 0.000 2.686 142 R HA 0.612 4.951 4.340 -0.000 0.000 0.286 142 R C -1.208 174.986 176.300 -0.177 0.000 0.969 142 R CA -0.806 55.383 56.100 0.148 0.000 0.898 142 R CB 1.962 32.338 30.300 0.126 0.000 1.183 142 R HN 0.522 nan 8.270 nan 0.000 0.456 143 L N 3.706 124.570 121.223 -0.598 0.000 2.262 143 L HA 0.446 4.786 4.340 -0.000 0.000 0.288 143 L C -1.352 174.985 176.870 -0.888 0.000 1.035 143 L CA -0.419 53.752 54.840 -1.116 0.000 0.820 143 L CB 0.302 41.596 42.059 -1.276 0.000 1.204 143 L HN 0.588 nan 8.230 nan 0.000 0.424 144 Y N 3.831 123.780 120.300 -0.584 0.000 2.618 144 Y HA 0.552 5.102 4.550 -0.000 0.000 0.326 144 Y C -0.535 174.963 175.900 -0.671 0.000 1.168 144 Y CA -0.300 57.515 58.100 -0.476 0.000 1.269 144 Y CB 1.443 39.833 38.460 -0.117 0.000 1.388 144 Y HN 0.353 nan 8.280 nan 0.000 0.528 145 F N 0.293 120.289 119.950 0.077 0.000 2.520 145 F HA 0.212 4.739 4.527 -0.001 0.000 0.322 145 F C 0.623 176.479 175.800 0.094 0.000 1.103 145 F CA -1.113 56.856 58.000 -0.052 0.000 0.926 145 F CB 1.319 40.167 39.000 -0.254 0.000 1.154 145 F HN 0.530 nan 8.300 nan 0.000 0.453 146 D N -0.250 120.355 120.400 0.340 0.000 2.363 146 D HA -0.120 4.519 4.640 -0.000 0.000 0.220 146 D C 0.634 177.069 176.300 0.226 0.000 0.994 146 D CA 0.549 54.696 54.000 0.246 0.000 0.890 146 D CB -0.441 40.484 40.800 0.208 0.000 0.906 146 D HN 0.553 nan 8.370 nan 0.000 0.530 147 D N 0.010 120.584 120.400 0.290 0.000 2.358 147 D HA -0.009 4.630 4.640 -0.000 0.000 0.224 147 D C 0.381 176.768 176.300 0.145 0.000 1.123 147 D CA -0.074 54.045 54.000 0.198 0.000 0.833 147 D CB -0.072 40.855 40.800 0.211 0.000 0.946 147 D HN 0.106 nan 8.370 nan 0.000 0.505 148 E N -0.024 120.273 120.200 0.162 0.000 2.887 148 E HA 0.287 4.637 4.350 -0.000 0.000 0.206 148 E C 1.285 177.945 176.600 0.099 0.000 0.983 148 E CA -0.160 56.315 56.400 0.126 0.000 1.141 148 E CB 0.962 30.768 29.700 0.177 0.000 1.061 148 E HN 0.266 nan 8.360 nan 0.000 0.468 149 A N 1.148 124.019 122.820 0.084 0.000 1.903 149 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 149 A C 2.120 179.724 177.584 0.032 0.000 1.191 149 A CA 1.793 53.862 52.037 0.054 0.000 0.638 149 A CB -0.330 18.698 19.000 0.048 0.000 0.823 149 A HN 0.245 nan 8.150 nan 0.000 0.451 150 Q N -0.943 118.876 119.800 0.032 0.000 2.079 150 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 150 Q C 2.461 178.473 176.000 0.019 0.000 0.974 150 Q CA 1.278 57.093 55.803 0.020 0.000 0.840 150 Q CB -0.399 28.350 28.738 0.019 0.000 0.898 150 Q HN 0.697 nan 8.270 nan 0.000 0.430 151 A N 1.720 124.560 122.820 0.034 0.000 1.902 151 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 151 A C 1.776 179.377 177.584 0.027 0.000 1.181 151 A CA 1.656 53.718 52.037 0.041 0.000 0.623 151 A CB -0.555 18.486 19.000 0.068 0.000 0.818 151 A HN 0.291 nan 8.150 nan 0.000 0.443 152 N N 0.626 119.336 118.700 0.017 0.000 2.149 152 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 152 N C 1.744 177.202 175.510 -0.088 0.000 1.019 152 N CA 1.592 54.599 53.050 -0.072 0.000 0.857 152 N CB -0.608 37.834 38.487 -0.076 0.000 0.997 152 N HN 0.491 nan 8.380 nan 0.000 0.426 153 A N 0.793 123.588 122.820 -0.041 0.000 2.067 153 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 153 A C 1.881 179.446 177.584 -0.032 0.000 1.158 153 A CA 1.151 53.166 52.037 -0.037 0.000 0.661 153 A CB -0.088 18.901 19.000 -0.017 0.000 0.801 153 A HN 0.229 nan 8.150 nan 0.000 0.452 154 K N -1.411 118.975 120.400 -0.023 0.000 2.353 154 K HA 0.109 4.428 4.320 -0.000 0.000 0.195 154 K C 0.259 176.848 176.600 -0.018 0.000 1.031 154 K CA -0.189 56.089 56.287 -0.015 0.000 1.079 154 K CB -0.066 32.433 32.500 -0.002 0.000 0.857 154 K HN 0.407 nan 8.250 nan 0.000 0.535 155 C N 4.381 123.660 119.300 -0.035 0.000 2.590 155 C HA 0.039 4.498 4.460 -0.000 0.000 0.411 155 C C -0.825 174.140 174.990 -0.041 0.000 1.420 155 C CA -1.427 57.572 59.018 -0.032 0.000 1.643 155 C CB 0.338 28.032 27.740 -0.077 0.000 2.528 155 C HN 0.336 nan 8.230 nan 0.000 0.606 156 P HA -0.034 nan 4.420 nan 0.000 0.236 156 P C 1.347 178.618 177.300 -0.048 0.000 1.177 156 P CA 1.019 64.100 63.100 -0.032 0.000 0.773 156 P CB 0.144 31.829 31.700 -0.025 0.000 0.878 157 V N 0.372 120.245 119.914 -0.068 0.000 2.379 157 V HA -0.129 3.991 4.120 -0.000 0.000 0.243 157 V C 2.751 178.822 176.094 -0.039 0.000 1.035 157 V CA 1.113 63.352 62.300 -0.102 0.000 1.035 157 V CB -1.032 30.665 31.823 -0.210 0.000 0.673 157 V HN -0.015 nan 8.190 nan 0.000 0.457 158 L N 0.526 121.706 121.223 -0.071 0.000 2.043 158 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 158 L C 2.205 179.057 176.870 -0.030 0.000 1.075 158 L CA 1.521 56.308 54.840 -0.088 0.000 0.752 158 L CB -0.676 41.213 42.059 -0.283 0.000 0.891 158 L HN 0.421 nan 8.230 nan 0.000 0.432 159 N N -0.056 118.622 118.700 -0.037 0.000 2.573 159 N HA -0.072 4.667 4.740 -0.000 0.000 0.187 159 N C 1.679 177.193 175.510 0.007 0.000 1.107 159 N CA 0.755 53.794 53.050 -0.017 0.000 0.918 159 N CB 0.046 38.519 38.487 -0.022 0.000 0.966 159 N HN 0.405 nan 8.380 nan 0.000 0.448 160 L N 0.246 121.484 121.223 0.026 0.000 2.418 160 L HA 0.162 4.501 4.340 -0.000 0.000 0.218 160 L C 0.512 177.429 176.870 0.078 0.000 1.125 160 L CA 0.160 55.030 54.840 0.049 0.000 0.835 160 L CB 0.082 42.173 42.059 0.052 0.000 0.953 160 L HN -0.006 nan 8.230 nan 0.000 0.454 161 I N 0.646 121.270 120.570 0.089 0.000 2.421 161 I HA -0.092 4.077 4.170 -0.000 0.000 0.291 161 I C 1.513 177.649 176.117 0.032 0.000 1.089 161 I CA 0.268 61.612 61.300 0.073 0.000 1.354 161 I CB 0.954 38.997 38.000 0.071 0.000 1.413 161 I HN 0.169 nan 8.210 nan 0.000 0.513 162 E N 4.913 125.129 120.200 0.027 0.000 2.077 162 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 162 E C 0.342 176.944 176.600 0.004 0.000 0.989 162 E CA 0.905 57.314 56.400 0.015 0.000 0.800 162 E CB 0.393 30.103 29.700 0.016 0.000 0.746 162 E HN 0.528 nan 8.360 nan 0.000 0.452 163 Q N 0.141 119.941 119.800 -0.000 0.000 2.296 163 Q HA 0.138 4.478 4.340 -0.000 0.000 0.257 163 Q C -1.970 174.023 176.000 -0.012 0.000 0.942 163 Q CA -1.992 53.807 55.803 -0.008 0.000 0.939 163 Q CB 1.387 30.118 28.738 -0.012 0.000 1.198 163 Q HN 0.115 nan 8.270 nan 0.000 0.429 164 P HA -0.203 nan 4.420 nan 0.000 0.218 164 P C 1.192 178.480 177.300 -0.020 0.000 1.148 164 P CA 1.236 64.325 63.100 -0.017 0.000 0.822 164 P CB 0.382 32.074 31.700 -0.015 0.000 0.784 165 Q N -0.373 119.414 119.800 -0.020 0.000 2.170 165 Q HA -0.182 4.157 4.340 -0.000 0.000 0.203 165 Q C 2.095 178.076 176.000 -0.032 0.000 0.976 165 Q CA 1.261 57.050 55.803 -0.024 0.000 0.858 165 Q CB -0.062 28.662 28.738 -0.024 0.000 0.907 165 Q HN 0.213 nan 8.270 nan 0.000 0.433 166 R N -0.321 120.158 120.500 -0.035 0.000 2.119 166 R HA -0.015 4.325 4.340 -0.000 0.000 0.222 166 R C 2.237 178.508 176.300 -0.047 0.000 1.088 166 R CA 0.763 56.832 56.100 -0.051 0.000 0.984 166 R CB -0.088 30.180 30.300 -0.054 0.000 0.884 166 R HN 0.258 nan 8.270 nan 0.000 0.447 167 R N 1.073 121.554 120.500 -0.031 0.000 2.105 167 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 167 R C 1.910 178.200 176.300 -0.018 0.000 1.135 167 R CA 1.412 57.494 56.100 -0.029 0.000 0.967 167 R CB -0.230 30.043 30.300 -0.045 0.000 0.861 167 R HN 0.368 nan 8.270 nan 0.000 0.442 168 E N 0.002 120.192 120.200 -0.016 0.000 2.219 168 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 168 E C 1.882 178.493 176.600 0.019 0.000 0.998 168 E CA 1.729 58.130 56.400 0.002 0.000 0.818 168 E CB -0.130 29.565 29.700 -0.008 0.000 0.741 168 E HN 0.494 nan 8.360 nan 0.000 0.477 169 T N -1.264 113.284 114.554 -0.010 0.000 3.051 169 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 169 T C 1.545 176.289 174.700 0.072 0.000 1.127 169 T CA 0.540 62.620 62.100 -0.034 0.000 1.107 169 T CB -0.025 68.772 68.868 -0.120 0.000 0.898 169 T HN 0.094 nan 8.240 nan 0.000 0.517 170 L N 0.349 121.680 121.223 0.180 0.000 2.640 170 L HA 0.386 4.725 4.340 -0.000 0.000 0.230 170 L C -0.065 177.052 176.870 0.411 0.000 1.123 170 L CA -0.222 54.860 54.840 0.403 0.000 0.900 170 L CB 0.190 42.444 42.059 0.325 0.000 1.146 170 L HN 0.264 nan 8.230 nan 0.000 0.484 171 I N 1.219 121.960 120.570 0.285 0.000 2.306 171 I HA 0.293 4.462 4.170 -0.000 0.000 0.288 171 I C 0.772 177.041 176.117 0.254 0.000 1.036 171 I CA -0.427 60.993 61.300 0.201 0.000 1.221 171 I CB 0.892 38.966 38.000 0.122 0.000 1.385 171 I HN -0.092 nan 8.210 nan 0.000 0.472 172 A N 7.067 130.009 122.820 0.202 0.000 2.425 172 A HA 0.211 4.531 4.320 -0.000 0.000 0.249 172 A C 0.447 178.224 177.584 0.321 0.000 1.084 172 A CA -0.368 51.840 52.037 0.285 0.000 0.781 172 A CB 0.383 19.441 19.000 0.097 0.000 1.019 172 A HN 0.719 nan 8.150 nan 0.000 0.490 173 K N 2.148 122.731 120.400 0.305 0.000 2.248 173 K HA 0.241 4.561 4.320 -0.000 0.000 0.281 173 K C 0.129 176.878 176.600 0.249 0.000 1.054 173 K CA -0.456 55.980 56.287 0.247 0.000 0.903 173 K CB 0.497 33.079 32.500 0.138 0.000 1.077 173 K HN 0.781 nan 8.250 nan 0.000 0.474 174 R N 3.574 124.195 120.500 0.201 0.000 2.491 174 R HA 0.141 4.481 4.340 -0.000 0.000 0.283 174 R C -0.517 175.701 176.300 -0.137 0.000 1.072 174 R CA -0.097 55.902 56.100 -0.169 0.000 1.048 174 R CB 0.143 30.335 30.300 -0.179 0.000 0.983 174 R HN 0.876 nan 8.270 nan 0.000 0.450 175 C N 0.794 119.964 119.300 -0.217 0.000 3.275 175 C HA 0.673 5.132 4.460 -0.000 0.000 0.373 175 C C -0.799 174.106 174.990 -0.141 0.000 1.934 175 C CA -1.041 57.903 59.018 -0.123 0.000 1.228 175 C CB 1.246 28.947 27.740 -0.065 0.000 2.317 175 C HN 0.906 nan 8.230 nan 0.000 0.437 176 E N -0.193 119.957 120.200 -0.082 0.000 2.234 176 E HA 0.717 5.066 4.350 -0.000 0.000 0.266 176 E C -1.844 174.733 176.600 -0.039 0.000 0.877 176 E CA -0.429 55.933 56.400 -0.063 0.000 0.758 176 E CB 2.026 31.698 29.700 -0.047 0.000 1.170 176 E HN 0.609 nan 8.360 nan 0.000 0.415 177 V N 4.771 124.669 119.914 -0.025 0.000 2.482 177 V HA 0.198 4.317 4.120 -0.000 0.000 0.295 177 V C -0.736 175.362 176.094 0.007 0.000 1.026 177 V CA -0.763 61.533 62.300 -0.007 0.000 0.856 177 V CB 1.679 33.501 31.823 -0.002 0.000 1.001 177 V HN 0.948 nan 8.190 nan 0.000 0.424 178 D N 4.324 124.728 120.400 0.007 0.000 2.701 178 D HA -0.212 4.428 4.640 -0.000 0.000 0.235 178 D C 1.330 177.635 176.300 0.008 0.000 1.155 178 D CA 1.641 55.647 54.000 0.010 0.000 0.649 178 D CB -0.896 39.916 40.800 0.020 0.000 1.050 178 D HN 1.460 nan 8.370 nan 0.000 0.425 179 G N -0.242 108.558 108.800 0.000 0.000 2.148 179 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.254 179 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.254 179 G C 0.256 175.155 174.900 -0.001 0.000 0.981 179 G CA 0.835 45.933 45.100 -0.003 0.000 0.670 179 G HN 0.656 nan 8.290 nan 0.000 0.528 180 K N 0.629 121.032 120.400 0.005 0.000 2.259 180 K HA 0.587 4.907 4.320 -0.000 0.000 0.252 180 K C 0.309 176.902 176.600 -0.012 0.000 0.936 180 K CA -0.417 55.879 56.287 0.015 0.000 0.810 180 K CB 0.980 33.510 32.500 0.050 0.000 1.143 180 K HN -0.007 nan 8.250 nan 0.000 0.427 181 T N 2.235 116.776 114.554 -0.022 0.000 2.871 181 T HA 0.262 4.611 4.350 -0.000 0.000 0.296 181 T C -0.436 174.208 174.700 -0.092 0.000 0.998 181 T CA 0.178 62.221 62.100 -0.096 0.000 1.162 181 T CB 0.586 69.407 68.868 -0.078 0.000 0.947 181 T HN 0.629 nan 8.240 nan 0.000 0.536 182 A N 3.447 126.141 122.820 -0.210 0.000 2.515 182 A HA 0.806 5.126 4.320 -0.000 0.000 0.296 182 A C -1.784 175.625 177.584 -0.291 0.000 1.094 182 A CA -0.864 51.108 52.037 -0.109 0.000 0.718 182 A CB 1.347 20.320 19.000 -0.045 0.000 1.307 182 A HN 0.740 nan 8.150 nan 0.000 0.408 183 Y N -0.178 120.182 120.300 0.099 0.000 2.442 183 Y HA 0.624 5.174 4.550 -0.001 0.000 0.344 183 Y C 0.255 176.197 175.900 0.070 0.000 0.976 183 Y CA -0.633 57.541 58.100 0.125 0.000 1.040 183 Y CB 1.852 40.451 38.460 0.232 0.000 1.228 183 Y HN 0.802 nan 8.280 nan 0.000 0.451 184 R N 2.929 123.547 120.500 0.198 0.000 2.254 184 R HA 0.458 4.798 4.340 -0.000 0.000 0.318 184 R C -1.839 174.595 176.300 0.223 0.000 1.031 184 R CA -0.315 55.846 56.100 0.101 0.000 0.905 184 R CB 0.386 30.703 30.300 0.030 0.000 1.050 184 R HN 0.675 nan 8.270 nan 0.000 0.456 185 F N 5.114 125.075 119.950 0.018 0.000 2.552 185 F HA 0.332 4.858 4.527 -0.001 0.000 0.369 185 F C -1.101 174.804 175.800 0.175 0.000 1.112 185 F CA -1.000 57.077 58.000 0.128 0.000 1.129 185 F CB 0.775 39.911 39.000 0.227 0.000 1.360 185 F HN 0.547 nan 8.300 nan 0.000 0.473 186 D N 5.683 125.963 120.400 -0.200 0.000 2.264 186 D HA 0.397 5.037 4.640 -0.000 0.000 0.249 186 D C -0.037 176.067 176.300 -0.326 0.000 1.070 186 D CA 0.236 54.167 54.000 -0.115 0.000 0.912 186 D CB 2.123 42.959 40.800 0.061 0.000 1.193 186 D HN 0.396 nan 8.370 nan 0.000 0.427 187 I N 1.615 122.143 120.570 -0.069 0.000 2.433 187 I HA 0.308 4.477 4.170 -0.000 0.000 0.292 187 I C 0.201 176.397 176.117 0.131 0.000 1.001 187 I CA -0.684 60.588 61.300 -0.047 0.000 1.119 187 I CB 1.487 39.550 38.000 0.104 0.000 1.289 187 I HN -0.048 nan 8.210 nan 0.000 0.438 188 R N 5.891 126.433 120.500 0.070 0.000 2.337 188 R HA 0.465 4.805 4.340 -0.000 0.000 0.319 188 R C 0.714 177.116 176.300 0.171 0.000 0.954 188 R CA -0.426 55.749 56.100 0.126 0.000 0.840 188 R CB 1.548 31.857 30.300 0.015 0.000 1.164 188 R HN 0.668 nan 8.270 nan 0.000 0.472 189 I N 0.912 121.627 120.570 0.243 0.000 2.394 189 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 189 I C 0.852 177.119 176.117 0.250 0.000 1.136 189 I CA 1.293 62.783 61.300 0.317 0.000 1.425 189 I CB 0.141 38.227 38.000 0.144 0.000 1.079 189 I HN 0.505 nan 8.210 nan 0.000 0.425 190 Q N -0.123 119.758 119.800 0.135 0.000 2.320 190 Q HA 0.468 4.808 4.340 -0.000 0.000 0.272 190 Q C -0.402 175.619 176.000 0.035 0.000 1.023 190 Q CA 0.153 56.005 55.803 0.081 0.000 0.855 190 Q CB 2.198 30.970 28.738 0.057 0.000 1.367 190 Q HN 0.300 nan 8.270 nan 0.000 0.406 191 G N 2.412 111.221 108.800 0.014 0.000 2.466 191 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.218 191 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.218 191 G C -0.831 174.052 174.900 -0.028 0.000 1.237 191 G CA -0.248 44.846 45.100 -0.010 0.000 0.954 191 G HN 0.684 nan 8.290 nan 0.000 0.580 192 E N 1.631 121.806 120.200 -0.042 0.000 2.558 192 E HA 0.349 4.698 4.350 -0.000 0.000 0.255 192 E C 1.401 177.960 176.600 -0.068 0.000 0.968 192 E CA 1.343 57.711 56.400 -0.054 0.000 0.939 192 E CB -0.288 29.375 29.700 -0.063 0.000 0.921 192 E HN 2.270 nan 8.360 nan 0.000 0.477 193 G N 4.054 112.813 108.800 -0.068 0.000 2.225 193 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.267 193 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.267 193 G C 0.152 174.994 174.900 -0.096 0.000 1.024 193 G CA 0.676 45.726 45.100 -0.084 0.000 0.784 193 G HN 0.688 nan 8.290 nan 0.000 0.507 194 E N 0.795 120.947 120.200 -0.081 0.000 2.529 194 E HA 0.242 4.592 4.350 -0.000 0.000 0.259 194 E C 0.672 177.148 176.600 -0.207 0.000 0.966 194 E CA 0.355 56.702 56.400 -0.089 0.000 0.937 194 E CB 0.234 29.911 29.700 -0.039 0.000 0.923 194 E HN 0.236 nan 8.360 nan 0.000 0.468 195 T N 3.461 117.810 114.554 -0.343 0.000 2.916 195 T HA 0.069 4.419 4.350 -0.000 0.000 0.303 195 T C -0.085 174.068 174.700 -0.912 0.000 1.025 195 T CA -0.623 61.125 62.100 -0.586 0.000 1.142 195 T CB 0.878 69.336 68.868 -0.682 0.000 0.947 195 T HN 0.266 nan 8.240 nan 0.000 0.544 196 V N 4.510 124.042 119.914 -0.637 0.000 2.585 196 V HA 0.223 4.343 4.120 -0.000 0.000 0.296 196 V C -0.249 175.313 176.094 -0.886 0.000 1.035 196 V CA 0.229 62.157 62.300 -0.620 0.000 1.084 196 V CB -0.350 31.214 31.823 -0.430 0.000 0.953 196 V HN 0.624 nan 8.190 nan 0.000 0.483 197 F N 4.316 124.049 119.950 -0.362 0.000 2.522 197 F HA 0.699 5.225 4.527 -0.000 0.000 0.324 197 F C -0.203 175.402 175.800 -0.326 0.000 1.077 197 F CA -0.935 56.869 58.000 -0.327 0.000 0.944 197 F CB 1.445 40.360 39.000 -0.141 0.000 1.175 197 F HN 0.243 nan 8.300 nan 0.000 0.468 198 F N 0.541 120.692 119.950 0.335 0.000 2.483 198 F HA 0.434 4.961 4.527 -0.001 0.000 0.329 198 F C -0.067 175.823 175.800 0.151 0.000 1.064 198 F CA -0.997 57.160 58.000 0.261 0.000 0.986 198 F CB 1.116 40.339 39.000 0.371 0.000 1.218 198 F HN 0.277 nan 8.300 nan 0.000 0.484 199 D N 1.329 121.918 120.400 0.314 0.000 2.362 199 D HA 0.589 5.228 4.640 -0.000 0.000 0.247 199 D C -1.105 175.266 176.300 0.119 0.000 1.050 199 D CA -0.154 53.888 54.000 0.071 0.000 0.839 199 D CB 1.074 41.908 40.800 0.058 0.000 1.283 199 D HN 0.274 nan 8.370 nan 0.000 0.477 200 F N 0.000 119.966 119.950 0.027 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 200 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 200 F CB 0.000 38.938 39.000 -0.104 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574