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 1y3b_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.550 177.584 -0.056 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 Q N 0.986 120.754 119.800 -0.052 0.000 2.299 2 Q HA 0.674 5.014 4.340 0.000 0.000 0.246 2 Q C -0.517 175.444 176.000 -0.065 0.000 0.935 2 Q CA -0.140 55.621 55.803 -0.069 0.000 0.887 2 Q CB 0.825 29.534 28.738 -0.049 0.000 1.223 2 Q HN 0.741 nan 8.270 nan 0.000 0.439 3 S N 1.700 117.348 115.700 -0.086 0.000 2.537 3 S HA 0.482 4.952 4.470 0.000 0.000 0.301 3 S C -1.069 173.507 174.600 -0.040 0.000 1.092 3 S CA -0.790 57.375 58.200 -0.059 0.000 1.048 3 S CB 1.870 65.025 63.200 -0.076 0.000 1.053 3 S HN 0.502 nan 8.310 nan 0.000 0.501 4 V N 4.149 124.059 119.914 -0.007 0.000 2.311 4 V HA 0.314 4.434 4.120 0.000 0.000 0.275 4 V C -2.256 173.852 176.094 0.025 0.000 1.022 4 V CA -1.877 60.429 62.300 0.011 0.000 0.830 4 V CB 0.519 32.360 31.823 0.030 0.000 1.012 4 V HN 0.665 nan 8.190 nan 0.000 0.452 5 P HA 0.018 nan 4.420 nan 0.000 0.267 5 P C 0.568 177.891 177.300 0.037 0.000 1.200 5 P CA -0.077 63.039 63.100 0.027 0.000 0.772 5 P CB 0.307 31.991 31.700 -0.026 0.000 0.855 6 Y N 0.954 121.289 120.300 0.059 0.000 2.256 6 Y HA -0.124 4.426 4.550 0.000 0.000 0.288 6 Y C 2.119 178.056 175.900 0.062 0.000 1.155 6 Y CA 1.700 59.830 58.100 0.050 0.000 1.203 6 Y CB -1.576 36.909 38.460 0.040 0.000 0.980 6 Y HN 0.363 nan 8.280 nan 0.000 0.530 7 G N 0.751 109.108 108.800 -0.740 0.000 2.422 7 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 7 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 7 G C 1.592 176.466 174.900 -0.043 0.000 1.140 7 G CA 1.254 46.047 45.100 -0.511 0.000 0.775 7 G HN 0.408 nan 8.290 nan 0.000 0.545 8 V N 1.152 121.087 119.914 0.036 0.000 2.343 8 V HA -0.178 3.942 4.120 0.000 0.000 0.247 8 V C 3.096 179.201 176.094 0.018 0.000 1.051 8 V CA 2.220 64.556 62.300 0.060 0.000 1.036 8 V CB -0.493 31.348 31.823 0.028 0.000 0.654 8 V HN 0.361 nan 8.190 nan 0.000 0.451 9 S N -0.755 114.958 115.700 0.021 0.000 2.368 9 S HA -0.287 4.183 4.470 0.000 0.000 0.224 9 S C 1.991 176.605 174.600 0.024 0.000 1.029 9 S CA 1.738 59.950 58.200 0.021 0.000 0.988 9 S CB -0.333 62.898 63.200 0.052 0.000 0.838 9 S HN 0.677 nan 8.310 nan 0.000 0.462 10 Q N 0.928 120.755 119.800 0.045 0.000 2.170 10 Q HA -0.076 4.264 4.340 0.000 0.000 0.203 10 Q C 1.898 177.904 176.000 0.011 0.000 0.976 10 Q CA 1.330 57.164 55.803 0.051 0.000 0.858 10 Q CB -0.279 28.515 28.738 0.093 0.000 0.907 10 Q HN 0.807 nan 8.270 nan 0.000 0.433 11 I N -2.932 117.637 120.570 -0.003 0.000 3.684 11 I HA 0.104 4.274 4.170 0.000 0.000 0.304 11 I C -0.240 175.864 176.117 -0.021 0.000 1.278 11 I CA 0.191 61.489 61.300 -0.003 0.000 1.272 11 I CB 0.077 38.091 38.000 0.025 0.000 1.029 11 I HN 0.035 nan 8.210 nan 0.000 0.458 12 K N 0.245 120.624 120.400 -0.035 0.000 3.291 12 K HA -0.223 4.097 4.320 0.000 0.000 0.290 12 K C 1.254 177.789 176.600 -0.108 0.000 1.235 12 K CA 0.473 56.722 56.287 -0.063 0.000 0.848 12 K CB -1.981 30.480 32.500 -0.066 0.000 1.295 12 K HN 0.618 nan 8.250 nan 0.000 0.497 13 A N 0.579 123.319 122.820 -0.134 0.000 1.940 13 A HA -0.109 4.211 4.320 0.000 0.000 0.219 13 A C -0.560 176.681 177.584 -0.571 0.000 1.176 13 A CA 1.534 53.400 52.037 -0.285 0.000 0.631 13 A CB -0.754 18.107 19.000 -0.232 0.000 0.814 13 A HN 0.286 nan 8.150 nan 0.000 0.446 14 P HA -0.140 nan 4.420 nan 0.000 0.218 14 P C 1.669 178.868 177.300 -0.168 0.000 1.148 14 P CA 1.707 64.623 63.100 -0.306 0.000 0.822 14 P CB -0.072 31.570 31.700 -0.097 0.000 0.784 15 A N -0.555 122.189 122.820 -0.128 0.000 1.908 15 A HA -0.180 4.140 4.320 0.000 0.000 0.218 15 A C 2.119 179.685 177.584 -0.030 0.000 1.181 15 A CA 1.390 53.391 52.037 -0.060 0.000 0.627 15 A CB -1.512 17.457 19.000 -0.052 0.000 0.818 15 A HN 0.088 nan 8.150 nan 0.000 0.445 16 L N -0.895 120.293 121.223 -0.057 0.000 2.072 16 L HA -0.147 4.193 4.340 0.000 0.000 0.205 16 L C 2.377 179.331 176.870 0.139 0.000 1.079 16 L CA 2.103 56.976 54.840 0.055 0.000 0.752 16 L CB -1.730 40.364 42.059 0.059 0.000 0.906 16 L HN 0.612 nan 8.230 nan 0.000 0.436 17 H N -0.564 118.521 119.070 0.024 0.000 2.353 17 H HA -0.155 4.401 4.556 0.000 0.000 0.298 17 H C 2.407 177.714 175.328 -0.036 0.000 1.103 17 H CA 1.457 57.500 56.048 -0.008 0.000 1.293 17 H CB 0.141 29.895 29.762 -0.012 0.000 1.372 17 H HN 0.417 nan 8.280 nan 0.000 0.501 18 S N 0.780 116.534 115.700 0.091 0.000 2.428 18 S HA -0.150 4.320 4.470 0.000 0.000 0.230 18 S C 1.837 176.434 174.600 -0.006 0.000 1.014 18 S CA 0.806 59.023 58.200 0.028 0.000 0.957 18 S CB -0.062 63.148 63.200 0.017 0.000 0.784 18 S HN 0.470 nan 8.310 nan 0.000 0.499 19 Q N 0.725 120.531 119.800 0.010 0.000 2.369 19 Q HA 0.231 4.571 4.340 0.000 0.000 0.206 19 Q C 1.346 177.211 176.000 -0.225 0.000 0.963 19 Q CA 0.527 56.322 55.803 -0.014 0.000 0.894 19 Q CB -0.143 28.677 28.738 0.136 0.000 0.965 19 Q HN 0.839 nan 8.270 nan 0.000 0.475 20 G N -0.469 108.176 108.800 -0.258 0.000 2.154 20 G HA2 -0.212 3.748 3.960 0.000 0.000 0.186 20 G HA3 -0.212 3.748 3.960 0.000 0.000 0.186 20 G C -0.722 173.815 174.900 -0.606 0.000 1.000 20 G CA -0.603 44.231 45.100 -0.444 0.000 0.664 20 G HN 0.206 nan 8.290 nan 0.000 0.513 21 Y N 0.897 121.198 120.300 0.001 0.000 2.328 21 Y HA 0.583 5.133 4.550 0.000 0.000 0.336 21 Y C 1.122 177.058 175.900 0.060 0.000 0.960 21 Y CA -0.210 57.886 58.100 -0.006 0.000 1.134 21 Y CB 2.246 40.679 38.460 -0.045 0.000 1.166 21 Y HN 0.269 nan 8.280 nan 0.000 0.464 22 T N -1.970 112.672 114.554 0.147 0.000 3.332 22 T HA 0.401 4.752 4.350 0.000 0.000 0.304 22 T C 1.052 175.784 174.700 0.053 0.000 0.971 22 T CA 0.026 62.160 62.100 0.057 0.000 0.954 22 T CB 0.010 68.814 68.868 -0.106 0.000 1.175 22 T HN 1.058 nan 8.240 nan 0.000 0.519 23 G N 1.298 110.150 108.800 0.087 0.000 2.141 23 G HA2 -0.251 3.710 3.960 0.000 0.000 0.242 23 G HA3 -0.251 3.710 3.960 0.000 0.000 0.242 23 G C 0.154 175.083 174.900 0.049 0.000 0.982 23 G CA 0.018 45.156 45.100 0.063 0.000 0.662 23 G HN 0.858 nan 8.290 nan 0.000 0.527 24 S N 0.616 116.344 115.700 0.046 0.000 2.552 24 S HA 0.368 4.838 4.470 0.000 0.000 0.289 24 S C 1.509 176.134 174.600 0.041 0.000 1.304 24 S CA 0.951 59.170 58.200 0.032 0.000 1.063 24 S CB 0.076 63.290 63.200 0.023 0.000 0.848 24 S HN 0.817 nan 8.310 nan 0.000 0.499 25 N N 0.744 119.470 118.700 0.042 0.000 2.909 25 N HA -0.152 4.589 4.740 0.000 0.000 0.242 25 N C -0.691 174.857 175.510 0.064 0.000 0.975 25 N CA 0.946 54.027 53.050 0.051 0.000 0.921 25 N CB -1.612 36.898 38.487 0.038 0.000 1.112 25 N HN 0.341 nan 8.380 nan 0.000 0.581 26 V N 1.392 121.348 119.914 0.070 0.000 2.407 26 V HA 0.226 4.347 4.120 0.000 0.000 0.278 26 V C 0.705 176.873 176.094 0.123 0.000 1.037 26 V CA -0.492 61.855 62.300 0.078 0.000 0.900 26 V CB 1.893 33.756 31.823 0.066 0.000 0.983 26 V HN -0.026 nan 8.190 nan 0.000 0.459 27 K N 3.842 124.321 120.400 0.131 0.000 2.234 27 K HA 0.610 4.930 4.320 0.000 0.000 0.277 27 K C -1.126 175.581 176.600 0.179 0.000 1.038 27 K CA -0.431 55.985 56.287 0.215 0.000 0.888 27 K CB 1.750 34.290 32.500 0.066 0.000 1.091 27 K HN 0.459 nan 8.250 nan 0.000 0.467 28 V N 2.454 122.532 119.914 0.274 0.000 2.444 28 V HA 0.366 4.486 4.120 0.000 0.000 0.294 28 V C -0.237 176.032 176.094 0.292 0.000 1.022 28 V CA -1.049 61.376 62.300 0.209 0.000 0.850 28 V CB 1.488 33.399 31.823 0.146 0.000 0.992 28 V HN 0.852 nan 8.190 nan 0.000 0.426 29 A N 4.834 127.790 122.820 0.228 0.000 2.276 29 A HA 0.675 4.995 4.320 0.000 0.000 0.300 29 A C -0.285 177.399 177.584 0.166 0.000 1.235 29 A CA -0.356 51.830 52.037 0.249 0.000 0.867 29 A CB 0.695 19.840 19.000 0.242 0.000 1.137 29 A HN 0.700 nan 8.150 nan 0.000 0.527 30 V N 5.416 125.416 119.914 0.145 0.000 2.353 30 V HA 0.167 4.287 4.120 0.000 0.000 0.264 30 V C 0.064 176.205 176.094 0.080 0.000 1.049 30 V CA 0.091 62.448 62.300 0.095 0.000 0.896 30 V CB 0.267 32.131 31.823 0.069 0.000 1.025 30 V HN 0.708 nan 8.190 nan 0.000 0.475 31 I N 5.417 126.037 120.570 0.084 0.000 2.291 31 I HA 0.459 4.629 4.170 0.000 0.000 0.290 31 I C 0.161 176.323 176.117 0.074 0.000 1.050 31 I CA 0.451 61.792 61.300 0.067 0.000 1.245 31 I CB 0.614 38.661 38.000 0.078 0.000 1.405 31 I HN 0.671 nan 8.210 nan 0.000 0.478 32 D N 2.632 123.070 120.400 0.062 0.000 3.805 32 D HA 0.034 4.674 4.640 0.000 0.000 0.358 32 D C 0.351 176.694 176.300 0.072 0.000 1.539 32 D CA -0.104 53.957 54.000 0.102 0.000 0.948 32 D CB 1.090 41.980 40.800 0.149 0.000 1.486 32 D HN 0.301 nan 8.370 nan 0.000 0.594 33 S N 0.057 115.819 115.700 0.104 0.000 2.671 33 S HA 0.500 4.970 4.470 0.000 0.000 0.220 33 S C 0.866 175.479 174.600 0.020 0.000 0.951 33 S CA 1.070 59.309 58.200 0.064 0.000 0.932 33 S CB -0.199 63.060 63.200 0.099 0.000 0.777 33 S HN 0.992 nan 8.310 nan 0.000 0.508 34 G N 0.457 109.255 108.800 -0.004 0.000 2.603 34 G HA2 0.032 3.992 3.960 0.000 0.000 0.686 34 G HA3 0.032 3.992 3.960 0.000 0.000 0.686 34 G C -1.169 173.737 174.900 0.011 0.000 1.286 34 G CA -0.610 44.468 45.100 -0.038 0.000 0.871 34 G HN 0.552 nan 8.290 nan 0.000 0.568 35 I N 0.222 120.811 120.570 0.031 0.000 2.569 35 I HA 0.270 4.440 4.170 0.000 0.000 0.290 35 I C -0.890 175.280 176.117 0.088 0.000 1.088 35 I CA -0.804 60.530 61.300 0.056 0.000 1.047 35 I CB 2.152 40.191 38.000 0.064 0.000 1.237 35 I HN 0.561 nan 8.210 nan 0.000 0.421 36 D N 3.993 124.428 120.400 0.060 0.000 2.367 36 D HA 0.016 4.656 4.640 0.000 0.000 0.255 36 D C 1.289 177.631 176.300 0.070 0.000 1.300 36 D CA 0.185 54.227 54.000 0.070 0.000 0.959 36 D CB 0.862 41.698 40.800 0.061 0.000 1.064 36 D HN 0.574 nan 8.370 nan 0.000 0.509 37 S N 1.464 117.209 115.700 0.075 0.000 2.515 37 S HA -0.092 4.378 4.470 0.000 0.000 0.231 37 S C 1.647 176.236 174.600 -0.018 0.000 0.987 37 S CA 0.210 58.410 58.200 -0.000 0.000 0.936 37 S CB 0.079 63.214 63.200 -0.109 0.000 0.766 37 S HN 0.239 nan 8.310 nan 0.000 0.528 38 S N 0.692 116.394 115.700 0.003 0.000 2.562 38 S HA 0.073 4.544 4.470 0.000 0.000 0.221 38 S C 0.601 175.190 174.600 -0.018 0.000 0.975 38 S CA -0.244 57.943 58.200 -0.021 0.000 0.918 38 S CB -0.454 62.728 63.200 -0.030 0.000 0.772 38 S HN 0.682 nan 8.310 nan 0.000 0.531 39 H N 3.471 122.499 119.070 -0.069 0.000 3.004 39 H HA 0.060 4.616 4.556 0.000 0.000 0.316 39 H C -1.769 173.519 175.328 -0.066 0.000 1.014 39 H CA -1.190 54.805 56.048 -0.088 0.000 1.454 39 H CB 1.229 30.921 29.762 -0.117 0.000 1.472 39 H HN 0.077 nan 8.280 nan 0.000 0.571 40 P HA -0.073 nan 4.420 nan 0.000 0.230 40 P C 0.565 177.966 177.300 0.169 0.000 1.158 40 P CA 0.768 63.907 63.100 0.065 0.000 0.769 40 P CB 0.495 32.194 31.700 -0.002 0.000 0.807 41 D N -0.645 119.993 120.400 0.397 0.000 2.368 41 D HA 0.210 4.851 4.640 0.000 0.000 0.218 41 D C 0.100 176.417 176.300 0.028 0.000 1.112 41 D CA 0.096 54.215 54.000 0.199 0.000 0.834 41 D CB -0.152 40.811 40.800 0.271 0.000 0.953 41 D HN 0.125 nan 8.370 nan 0.000 0.505 42 L N 0.276 121.515 121.223 0.027 0.000 2.388 42 L HA 0.467 4.807 4.340 0.000 0.000 0.264 42 L C -0.301 176.546 176.870 -0.037 0.000 0.998 42 L CA -0.990 53.821 54.840 -0.048 0.000 0.817 42 L CB 2.660 44.668 42.059 -0.086 0.000 1.338 42 L HN -0.331 nan 8.230 nan 0.000 0.414 43 K N 2.151 122.513 120.400 -0.063 0.000 2.483 43 K HA 0.558 4.878 4.320 0.000 0.000 0.256 43 K C -1.561 174.970 176.600 -0.116 0.000 0.961 43 K CA -0.493 55.744 56.287 -0.083 0.000 0.873 43 K CB 1.773 34.226 32.500 -0.077 0.000 1.107 43 K HN 0.366 nan 8.250 nan 0.000 0.432 44 V N 4.027 123.855 119.914 -0.143 0.000 2.407 44 V HA 0.242 4.362 4.120 0.000 0.000 0.278 44 V C 0.961 176.895 176.094 -0.267 0.000 1.037 44 V CA -0.183 62.010 62.300 -0.178 0.000 0.900 44 V CB 1.080 32.832 31.823 -0.118 0.000 0.983 44 V HN 0.985 nan 8.190 nan 0.000 0.459 45 A N 3.735 126.327 122.820 -0.380 0.000 2.030 45 A HA 0.642 4.962 4.320 0.000 0.000 0.215 45 A C 1.084 178.469 177.584 -0.331 0.000 1.164 45 A CA 1.031 52.816 52.037 -0.421 0.000 0.697 45 A CB -0.013 18.611 19.000 -0.626 0.000 0.827 45 A HN 1.246 nan 8.150 nan 0.000 0.457 46 G N -3.769 104.865 108.800 -0.276 0.000 2.340 46 G HA2 0.601 4.561 3.960 0.000 0.000 0.299 46 G HA3 0.601 4.561 3.960 0.000 0.000 0.299 46 G C -0.334 174.882 174.900 0.527 0.000 1.291 46 G CA 0.074 45.336 45.100 0.269 0.000 0.841 46 G HN 1.614 nan 8.290 nan 0.000 0.500 47 G N -2.002 107.103 108.800 0.508 0.000 2.343 47 G HA2 0.750 4.710 3.960 0.000 0.000 0.289 47 G HA3 0.750 4.710 3.960 0.000 0.000 0.289 47 G C -0.969 173.627 174.900 -0.507 0.000 1.295 47 G CA 0.979 46.012 45.100 -0.111 0.000 0.869 47 G HN 2.512 nan 8.290 nan 0.000 0.522 48 A N -1.222 121.086 122.820 -0.853 0.000 2.599 48 A HA 0.913 5.233 4.320 0.000 0.000 0.294 48 A C -0.562 176.656 177.584 -0.609 0.000 1.055 48 A CA 0.555 52.149 52.037 -0.737 0.000 0.683 48 A CB 1.288 19.640 19.000 -1.080 0.000 1.278 48 A HN 2.157 nan 8.150 nan 0.000 0.412 49 S N 1.172 116.611 115.700 -0.435 0.000 2.451 49 S HA 0.566 5.036 4.470 0.000 0.000 0.301 49 S C 0.434 174.858 174.600 -0.293 0.000 1.116 49 S CA -0.612 57.377 58.200 -0.352 0.000 1.093 49 S CB 0.396 63.405 63.200 -0.318 0.000 1.017 49 S HN 0.537 nan 8.310 nan 0.000 0.482 50 M N 4.130 123.567 119.600 -0.271 0.000 2.383 50 M HA 0.256 4.736 4.480 0.000 0.000 0.247 50 M C -0.267 175.705 176.300 -0.547 0.000 1.117 50 M CA 0.171 55.313 55.300 -0.263 0.000 0.995 50 M CB -0.254 32.286 32.600 -0.100 0.000 1.480 50 M HN 0.314 nan 8.290 nan 0.000 0.485 51 V N 3.189 122.758 119.914 -0.575 0.000 2.368 51 V HA 0.142 4.262 4.120 0.000 0.000 0.266 51 V C -1.423 174.263 176.094 -0.680 0.000 1.045 51 V CA -0.876 60.878 62.300 -0.910 0.000 0.899 51 V CB 0.933 32.420 31.823 -0.560 0.000 1.006 51 V HN 0.132 nan 8.190 nan 0.000 0.470 52 P HA -0.142 nan 4.420 nan 0.000 0.216 52 P C 1.487 178.640 177.300 -0.244 0.000 1.150 52 P CA 1.532 64.409 63.100 -0.373 0.000 0.843 52 P CB 0.185 31.731 31.700 -0.257 0.000 0.787 53 S N -2.347 113.211 115.700 -0.236 0.000 2.575 53 S HA 0.115 4.586 4.470 0.000 0.000 0.215 53 S C 0.509 175.031 174.600 -0.131 0.000 0.966 53 S CA -0.110 58.009 58.200 -0.135 0.000 0.911 53 S CB -0.497 62.659 63.200 -0.074 0.000 0.780 53 S HN 0.124 nan 8.310 nan 0.000 0.514 54 E N 1.702 121.793 120.200 -0.183 0.000 2.731 54 E HA 0.176 4.526 4.350 0.000 0.000 0.248 54 E C -0.100 176.392 176.600 -0.180 0.000 1.084 54 E CA -0.124 56.185 56.400 -0.150 0.000 0.776 54 E CB 1.283 30.901 29.700 -0.136 0.000 1.404 54 E HN 0.494 nan 8.360 nan 0.000 0.395 55 T N -1.019 113.444 114.554 -0.152 0.000 3.100 55 T HA 0.009 4.359 4.350 0.000 0.000 0.253 55 T C 0.698 175.289 174.700 -0.181 0.000 1.118 55 T CA -0.129 61.872 62.100 -0.165 0.000 1.058 55 T CB 0.015 68.810 68.868 -0.121 0.000 0.953 55 T HN 0.039 nan 8.240 nan 0.000 0.515 56 N N 2.780 121.379 118.700 -0.168 0.000 2.457 56 N HA 0.297 5.038 4.740 0.000 0.000 0.250 56 N C -1.922 173.404 175.510 -0.307 0.000 0.982 56 N CA -2.605 50.330 53.050 -0.191 0.000 0.941 56 N CB 2.063 40.505 38.487 -0.076 0.000 1.120 56 N HN 0.016 nan 8.380 nan 0.000 0.505 57 P HA 0.016 nan 4.420 nan 0.000 0.233 57 P C 0.228 177.210 177.300 -0.531 0.000 1.167 57 P CA 0.667 63.387 63.100 -0.634 0.000 0.770 57 P CB 0.013 31.169 31.700 -0.907 0.000 0.837 58 F N -0.560 119.353 119.950 -0.062 0.000 2.693 58 F HA 0.317 4.844 4.527 0.000 0.000 0.303 58 F C 1.076 176.854 175.800 -0.036 0.000 1.097 58 F CA -0.491 57.480 58.000 -0.048 0.000 1.330 58 F CB -0.501 38.472 39.000 -0.045 0.000 1.067 58 F HN -0.085 nan 8.300 nan 0.000 0.565 59 Q N 1.365 121.197 119.800 0.054 0.000 2.341 59 Q HA 0.269 4.609 4.340 0.000 0.000 0.268 59 Q C -1.455 174.548 176.000 0.004 0.000 1.013 59 Q CA -0.382 55.438 55.803 0.030 0.000 0.798 59 Q CB 1.204 29.946 28.738 0.007 0.000 1.253 59 Q HN 0.045 nan 8.270 nan 0.000 0.457 60 D N 3.071 123.485 120.400 0.024 0.000 2.454 60 D HA 0.235 4.875 4.640 0.000 0.000 0.225 60 D C -0.321 175.998 176.300 0.031 0.000 1.081 60 D CA -0.229 53.787 54.000 0.026 0.000 0.864 60 D CB 0.660 41.486 40.800 0.043 0.000 1.040 60 D HN 0.555 nan 8.370 nan 0.000 0.517 61 N N 3.024 121.737 118.700 0.022 0.000 2.461 61 N HA -0.079 4.661 4.740 0.000 0.000 0.188 61 N C 0.940 176.473 175.510 0.038 0.000 1.134 61 N CA 0.100 53.164 53.050 0.023 0.000 0.878 61 N CB 0.279 38.771 38.487 0.008 0.000 0.972 61 N HN 0.527 nan 8.380 nan 0.000 0.456 62 N N 0.464 119.198 118.700 0.056 0.000 2.499 62 N HA -0.099 4.641 4.740 0.000 0.000 0.182 62 N C 0.723 176.306 175.510 0.120 0.000 1.034 62 N CA 1.519 54.614 53.050 0.074 0.000 0.882 62 N CB 0.502 39.033 38.487 0.074 0.000 1.125 62 N HN 0.111 nan 8.380 nan 0.000 0.436 63 S N -1.520 114.264 115.700 0.140 0.000 1.613 63 S HA -0.193 4.277 4.470 0.000 0.000 0.248 63 S C 1.189 175.930 174.600 0.235 0.000 0.964 63 S CA 0.820 59.122 58.200 0.170 0.000 1.207 63 S CB -2.313 61.014 63.200 0.211 0.000 1.440 63 S HN 0.599 nan 8.310 nan 0.000 0.529 64 H N 1.923 121.095 119.070 0.170 0.000 2.293 64 H HA 0.045 4.601 4.556 0.000 0.000 0.300 64 H C 2.280 177.695 175.328 0.146 0.000 1.082 64 H CA 2.444 58.611 56.048 0.199 0.000 1.308 64 H CB -0.940 28.890 29.762 0.112 0.000 1.375 64 H HN 0.654 nan 8.280 nan 0.000 0.495 65 G N -0.433 108.491 108.800 0.206 0.000 2.442 65 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 65 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 65 G C 1.759 176.669 174.900 0.016 0.000 1.141 65 G CA 1.302 46.463 45.100 0.101 0.000 0.763 65 G HN 0.435 nan 8.290 nan 0.000 0.554 66 T N -0.443 114.124 114.554 0.021 0.000 2.777 66 T HA -0.096 4.254 4.350 0.000 0.000 0.266 66 T C 2.014 176.653 174.700 -0.103 0.000 1.040 66 T CA 1.178 63.254 62.100 -0.040 0.000 1.141 66 T CB -0.332 68.522 68.868 -0.024 0.000 0.868 66 T HN 0.402 nan 8.240 nan 0.000 0.444 67 H N 0.808 119.768 119.070 -0.183 0.000 2.326 67 H HA -0.018 4.539 4.556 0.000 0.000 0.301 67 H C 2.289 177.492 175.328 -0.207 0.000 1.081 67 H CA 1.401 57.297 56.048 -0.253 0.000 1.334 67 H CB -0.380 29.167 29.762 -0.357 0.000 1.385 67 H HN 0.138 nan 8.280 nan 0.000 0.504 68 V N 1.521 121.401 119.914 -0.056 0.000 2.282 68 V HA -0.319 3.801 4.120 0.000 0.000 0.249 68 V C 3.072 179.106 176.094 -0.101 0.000 1.057 68 V CA 1.847 64.097 62.300 -0.083 0.000 1.032 68 V CB -1.296 30.462 31.823 -0.108 0.000 0.645 68 V HN 0.580 nan 8.190 nan 0.000 0.447 69 A N 0.430 123.194 122.820 -0.093 0.000 1.908 69 A HA -0.122 4.198 4.320 0.000 0.000 0.218 69 A C 2.423 179.924 177.584 -0.139 0.000 1.181 69 A CA 2.024 54.009 52.037 -0.087 0.000 0.627 69 A CB -1.245 17.716 19.000 -0.066 0.000 0.818 69 A HN 0.559 nan 8.150 nan 0.000 0.445 70 G N -1.408 107.265 108.800 -0.212 0.000 2.432 70 G HA2 -0.115 3.845 3.960 0.000 0.000 0.219 70 G HA3 -0.115 3.845 3.960 0.000 0.000 0.219 70 G C 1.521 176.283 174.900 -0.230 0.000 1.135 70 G CA 1.589 46.544 45.100 -0.242 0.000 0.767 70 G HN 0.439 nan 8.290 nan 0.000 0.550 71 T N 0.824 115.217 114.554 -0.268 0.000 2.777 71 T HA -0.087 4.263 4.350 0.000 0.000 0.266 71 T C 2.598 177.158 174.700 -0.233 0.000 1.040 71 T CA 1.155 63.075 62.100 -0.300 0.000 1.141 71 T CB -0.184 68.469 68.868 -0.359 0.000 0.868 71 T HN 0.081 nan 8.240 nan 0.000 0.444 72 V N 0.979 120.799 119.914 -0.156 0.000 2.295 72 V HA -0.004 4.116 4.120 0.000 0.000 0.246 72 V C 1.951 178.005 176.094 -0.066 0.000 1.049 72 V CA 1.750 63.998 62.300 -0.087 0.000 1.024 72 V CB -0.587 31.213 31.823 -0.037 0.000 0.648 72 V HN 0.573 nan 8.190 nan 0.000 0.447 73 A N -1.472 121.300 122.820 -0.079 0.000 2.515 73 A HA 0.694 5.014 4.320 0.000 0.000 0.253 73 A C 0.506 178.042 177.584 -0.079 0.000 0.863 73 A CA 0.300 52.300 52.037 -0.061 0.000 1.124 73 A CB -0.316 18.660 19.000 -0.039 0.000 1.214 73 A HN 0.541 nan 8.150 nan 0.000 0.470 74 A N 0.557 123.318 122.820 -0.099 0.000 2.565 74 A HA 0.459 4.779 4.320 0.000 0.000 0.237 74 A C 0.461 178.005 177.584 -0.067 0.000 1.053 74 A CA 0.283 52.264 52.037 -0.092 0.000 0.755 74 A CB -0.181 18.763 19.000 -0.093 0.000 0.980 74 A HN 0.661 nan 8.150 nan 0.000 0.506 75 L N 1.651 122.843 121.223 -0.051 0.000 2.461 75 L HA 0.042 4.382 4.340 0.000 0.000 0.272 75 L C 0.826 177.663 176.870 -0.055 0.000 1.197 75 L CA -0.287 54.523 54.840 -0.050 0.000 0.836 75 L CB 0.188 42.229 42.059 -0.029 0.000 1.105 75 L HN 0.821 nan 8.230 nan 0.000 0.477 76 N N 2.715 121.369 118.700 -0.077 0.000 2.415 76 N HA 0.195 4.936 4.740 0.000 0.000 0.246 76 N C -0.892 174.584 175.510 -0.058 0.000 1.078 76 N CA -0.196 52.803 53.050 -0.084 0.000 0.942 76 N CB 0.017 38.425 38.487 -0.132 0.000 1.140 76 N HN 0.728 nan 8.380 nan 0.000 0.501 77 N N -0.333 118.342 118.700 -0.042 0.000 3.575 77 N HA 0.167 4.907 4.740 0.000 0.000 0.343 77 N C -0.714 174.780 175.510 -0.026 0.000 1.574 77 N CA -0.482 52.550 53.050 -0.029 0.000 0.832 77 N CB -0.219 38.258 38.487 -0.017 0.000 2.151 77 N HN 0.086 nan 8.380 nan 0.000 0.552 78 S N -1.211 114.478 115.700 -0.019 0.000 2.583 78 S HA 0.446 4.916 4.470 0.000 0.000 0.239 78 S C 0.465 175.052 174.600 -0.023 0.000 0.966 78 S CA -0.590 57.597 58.200 -0.021 0.000 0.973 78 S CB -1.452 61.737 63.200 -0.018 0.000 0.794 78 S HN 0.620 nan 8.310 nan 0.000 0.463 79 I N -4.153 116.407 120.570 -0.017 0.000 2.934 79 I HA 0.881 5.052 4.170 0.000 0.000 0.306 79 I C 0.747 176.828 176.117 -0.060 0.000 1.110 79 I CA -0.540 60.748 61.300 -0.019 0.000 1.019 79 I CB 1.276 39.303 38.000 0.045 0.000 1.227 79 I HN 0.268 nan 8.210 nan 0.000 0.434 80 G N 2.690 111.370 108.800 -0.200 0.000 2.583 80 G HA2 -0.166 3.794 3.960 0.000 0.000 0.292 80 G HA3 -0.166 3.794 3.960 0.000 0.000 0.292 80 G C 0.005 174.683 174.900 -0.370 0.000 1.203 80 G CA 0.806 45.580 45.100 -0.543 0.000 0.987 80 G HN 1.793 nan 8.290 nan 0.000 0.554 81 V N -1.924 117.870 119.914 -0.200 0.000 3.177 81 V HA 0.889 5.009 4.120 0.000 0.000 0.319 81 V C 0.150 176.207 176.094 -0.060 0.000 1.125 81 V CA -0.456 61.772 62.300 -0.119 0.000 1.029 81 V CB 1.719 33.490 31.823 -0.086 0.000 1.119 81 V HN 1.594 nan 8.190 nan 0.000 0.452 82 L N 1.904 123.097 121.223 -0.049 0.000 2.329 82 L HA 0.917 5.257 4.340 0.000 0.000 0.279 82 L C 0.502 177.352 176.870 -0.033 0.000 1.014 82 L CA 0.336 55.156 54.840 -0.033 0.000 0.814 82 L CB 1.100 43.160 42.059 0.001 0.000 1.257 82 L HN 1.086 nan 8.230 nan 0.000 0.424 83 G N 3.007 111.779 108.800 -0.045 0.000 2.562 83 G HA2 0.415 4.375 3.960 0.000 0.000 0.275 83 G HA3 0.415 4.375 3.960 0.000 0.000 0.275 83 G C 0.723 175.637 174.900 0.023 0.000 1.196 83 G CA -0.255 44.813 45.100 -0.053 0.000 0.908 83 G HN 0.602 nan 8.290 nan 0.000 0.524 84 V N 0.902 120.815 119.914 -0.001 0.000 2.343 84 V HA -0.014 4.106 4.120 0.000 0.000 0.247 84 V C 1.989 178.194 176.094 0.185 0.000 1.051 84 V CA 2.299 64.646 62.300 0.078 0.000 1.036 84 V CB -0.515 31.311 31.823 0.005 0.000 0.654 84 V HN 0.848 nan 8.190 nan 0.000 0.451 85 A N 0.212 123.080 122.820 0.079 0.000 3.105 85 A HA 0.531 4.851 4.320 0.000 0.000 0.336 85 A C -1.457 176.122 177.584 -0.009 0.000 1.042 85 A CA -0.956 51.120 52.037 0.065 0.000 0.851 85 A CB 0.414 19.449 19.000 0.057 0.000 1.068 85 A HN 0.325 nan 8.150 nan 0.000 0.477 86 P HA -0.053 nan 4.420 nan 0.000 0.230 86 P C 0.874 178.127 177.300 -0.079 0.000 1.158 86 P CA 1.074 64.115 63.100 -0.098 0.000 0.769 86 P CB 0.380 31.978 31.700 -0.170 0.000 0.807 87 S N -0.849 114.813 115.700 -0.063 0.000 2.556 87 S HA 0.327 4.798 4.470 0.000 0.000 0.216 87 S C 1.111 175.704 174.600 -0.011 0.000 0.970 87 S CA -0.329 57.847 58.200 -0.041 0.000 0.912 87 S CB -0.189 62.988 63.200 -0.038 0.000 0.790 87 S HN 0.210 nan 8.310 nan 0.000 0.504 88 A N 1.697 124.517 122.820 0.001 0.000 2.466 88 A HA 0.396 4.716 4.320 0.000 0.000 0.238 88 A C 0.412 178.010 177.584 0.024 0.000 1.074 88 A CA -0.048 52.008 52.037 0.031 0.000 0.774 88 A CB 0.146 19.172 19.000 0.044 0.000 1.015 88 A HN 0.253 nan 8.150 nan 0.000 0.498 89 S N 0.796 116.538 115.700 0.071 0.000 2.416 89 S HA 0.353 4.823 4.470 0.000 0.000 0.287 89 S C -0.373 174.260 174.600 0.055 0.000 1.139 89 S CA -0.233 57.999 58.200 0.054 0.000 1.058 89 S CB 0.035 63.353 63.200 0.197 0.000 0.967 89 S HN 0.568 nan 8.310 nan 0.000 0.495 90 L N 5.484 126.625 121.223 -0.136 0.000 2.275 90 L HA 0.523 4.863 4.340 0.000 0.000 0.288 90 L C -1.551 175.164 176.870 -0.257 0.000 1.046 90 L CA -0.328 54.471 54.840 -0.068 0.000 0.805 90 L CB 0.207 42.228 42.059 -0.063 0.000 1.193 90 L HN 0.514 nan 8.230 nan 0.000 0.426 91 Y N 3.910 124.283 120.300 0.123 0.000 2.341 91 Y HA 0.664 5.214 4.550 0.000 0.000 0.338 91 Y C 0.384 176.333 175.900 0.081 0.000 0.965 91 Y CA -0.824 57.372 58.100 0.160 0.000 1.108 91 Y CB 1.786 40.410 38.460 0.274 0.000 1.180 91 Y HN 0.718 nan 8.280 nan 0.000 0.458 92 A N 3.603 126.514 122.820 0.153 0.000 2.343 92 A HA 0.563 4.883 4.320 0.000 0.000 0.305 92 A C -0.789 176.694 177.584 -0.168 0.000 1.308 92 A CA -0.455 51.592 52.037 0.017 0.000 0.949 92 A CB -0.334 18.687 19.000 0.034 0.000 1.148 92 A HN 0.548 nan 8.150 nan 0.000 0.545 93 V N 4.645 124.477 119.914 -0.137 0.000 2.275 93 V HA 0.202 4.322 4.120 0.000 0.000 0.272 93 V C 0.410 176.407 176.094 -0.163 0.000 1.028 93 V CA -0.535 61.615 62.300 -0.250 0.000 0.810 93 V CB 0.794 32.537 31.823 -0.132 0.000 1.043 93 V HN 0.865 nan 8.190 nan 0.000 0.453 94 K N 3.743 124.007 120.400 -0.226 0.000 2.310 94 K HA 0.367 4.687 4.320 0.000 0.000 0.290 94 K C 0.515 177.049 176.600 -0.111 0.000 1.077 94 K CA -0.118 56.077 56.287 -0.153 0.000 0.922 94 K CB 1.207 33.582 32.500 -0.208 0.000 1.057 94 K HN 0.591 nan 8.250 nan 0.000 0.479 95 V N 2.541 122.448 119.914 -0.012 0.000 3.398 95 V HA 0.314 4.434 4.120 0.000 0.000 0.298 95 V C -0.241 175.982 176.094 0.215 0.000 1.496 95 V CA -0.453 61.901 62.300 0.090 0.000 1.044 95 V CB -0.118 31.779 31.823 0.124 0.000 0.880 95 V HN 0.488 nan 8.190 nan 0.000 0.443 96 L N 1.464 122.761 121.223 0.123 0.000 2.346 96 L HA 0.909 5.249 4.340 0.000 0.000 0.274 96 L C 0.839 177.770 176.870 0.102 0.000 1.007 96 L CA -0.284 54.645 54.840 0.148 0.000 0.818 96 L CB 1.683 43.780 42.059 0.064 0.000 1.284 96 L HN 0.237 nan 8.230 nan 0.000 0.424 97 G N 0.349 109.238 108.800 0.149 0.000 2.525 97 G HA2 0.435 4.396 3.960 0.000 0.000 0.287 97 G HA3 0.435 4.396 3.960 0.000 0.000 0.287 97 G C 0.955 175.884 174.900 0.048 0.000 1.350 97 G CA 0.135 45.281 45.100 0.076 0.000 1.039 97 G HN 0.782 nan 8.290 nan 0.000 0.513 98 A N -0.029 122.809 122.820 0.030 0.000 1.958 98 A HA -0.169 4.152 4.320 0.000 0.000 0.221 98 A C 1.865 179.463 177.584 0.023 0.000 1.178 98 A CA 2.540 54.592 52.037 0.024 0.000 0.642 98 A CB -0.586 18.425 19.000 0.017 0.000 0.816 98 A HN 0.671 nan 8.150 nan 0.000 0.453 99 D N -2.217 118.199 120.400 0.027 0.000 2.336 99 D HA 0.290 4.930 4.640 0.000 0.000 0.229 99 D C 1.107 177.403 176.300 -0.007 0.000 1.061 99 D CA 0.900 54.907 54.000 0.012 0.000 0.875 99 D CB -0.726 40.084 40.800 0.016 0.000 0.904 99 D HN 0.916 nan 8.370 nan 0.000 0.525 100 G N -0.270 108.527 108.800 -0.005 0.000 2.143 100 G HA2 -0.232 3.728 3.960 0.000 0.000 0.249 100 G HA3 -0.232 3.728 3.960 0.000 0.000 0.249 100 G C 0.221 175.093 174.900 -0.045 0.000 0.981 100 G CA 0.454 45.523 45.100 -0.052 0.000 0.665 100 G HN 0.983 nan 8.290 nan 0.000 0.528 101 S N -1.088 114.618 115.700 0.010 0.000 2.568 101 S HA 0.942 5.412 4.470 0.000 0.000 0.293 101 S C -0.080 174.560 174.600 0.066 0.000 1.089 101 S CA 0.274 58.476 58.200 0.003 0.000 0.945 101 S CB 2.803 65.993 63.200 -0.017 0.000 1.077 101 S HN 1.853 nan 8.310 nan 0.000 0.485 102 G N 0.785 109.573 108.800 -0.020 0.000 2.690 102 G HA2 0.538 4.498 3.960 0.000 0.000 0.293 102 G HA3 0.538 4.498 3.960 0.000 0.000 0.293 102 G C -1.496 173.138 174.900 -0.444 0.000 1.399 102 G CA -0.738 44.308 45.100 -0.090 0.000 0.890 102 G HN 0.600 nan 8.290 nan 0.000 0.485 103 Q N -0.135 118.960 119.800 -1.174 0.000 2.373 103 Q HA 0.157 4.497 4.340 0.000 0.000 0.255 103 Q C 0.689 176.477 176.000 -0.353 0.000 0.980 103 Q CA -0.331 54.956 55.803 -0.860 0.000 0.882 103 Q CB 0.911 28.826 28.738 -1.370 0.000 1.249 103 Q HN 0.621 nan 8.270 nan 0.000 0.438 104 Y N 0.788 120.916 120.300 -0.287 0.000 2.151 104 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 104 Y C 2.485 178.348 175.900 -0.061 0.000 1.166 104 Y CA 1.895 59.922 58.100 -0.123 0.000 1.163 104 Y CB -0.546 37.863 38.460 -0.085 0.000 0.974 104 Y HN 0.702 nan 8.280 nan 0.000 0.511 105 S N -1.187 114.554 115.700 0.068 0.000 2.399 105 S HA -0.204 4.267 4.470 0.000 0.000 0.231 105 S C 1.755 176.510 174.600 0.259 0.000 1.022 105 S CA 1.205 59.484 58.200 0.132 0.000 0.983 105 S CB -0.881 62.397 63.200 0.131 0.000 0.803 105 S HN 0.474 nan 8.310 nan 0.000 0.480 106 W N 1.297 122.623 121.300 0.043 0.000 2.381 106 W HA 0.200 4.860 4.660 0.000 0.000 0.301 106 W C 2.052 178.574 176.519 0.005 0.000 1.205 106 W CA -0.732 56.621 57.345 0.014 0.000 1.285 106 W CB -1.458 28.001 29.460 -0.001 0.000 1.133 106 W HN 0.302 nan 8.180 nan 0.000 0.521 107 I N 0.210 120.898 120.570 0.196 0.000 2.226 107 I HA -0.264 3.906 4.170 0.000 0.000 0.245 107 I C 2.369 178.544 176.117 0.097 0.000 1.100 107 I CA 1.355 62.711 61.300 0.093 0.000 1.374 107 I CB -1.081 36.902 38.000 -0.029 0.000 1.057 107 I HN -0.155 nan 8.210 nan 0.000 0.413 108 I N 0.331 120.963 120.570 0.104 0.000 2.226 108 I HA -0.306 3.864 4.170 0.000 0.000 0.245 108 I C 2.098 178.284 176.117 0.115 0.000 1.100 108 I CA 1.154 62.514 61.300 0.101 0.000 1.374 108 I CB -0.506 37.555 38.000 0.101 0.000 1.057 108 I HN 0.273 nan 8.210 nan 0.000 0.413 109 N N 1.087 119.871 118.700 0.139 0.000 2.205 109 N HA -0.132 4.608 4.740 0.000 0.000 0.186 109 N C 1.862 177.466 175.510 0.157 0.000 1.015 109 N CA 1.580 54.714 53.050 0.140 0.000 0.862 109 N CB -0.671 37.899 38.487 0.138 0.000 0.986 109 N HN 0.449 nan 8.380 nan 0.000 0.429 110 G N 0.874 109.756 108.800 0.136 0.000 2.394 110 G HA2 -0.115 3.845 3.960 0.000 0.000 0.215 110 G HA3 -0.115 3.845 3.960 0.000 0.000 0.215 110 G C 1.667 176.683 174.900 0.193 0.000 1.165 110 G CA 0.255 45.437 45.100 0.136 0.000 0.784 110 G HN 0.257 nan 8.290 nan 0.000 0.535 111 I N 0.688 121.344 120.570 0.142 0.000 2.226 111 I HA -0.131 4.039 4.170 0.000 0.000 0.245 111 I C 2.724 178.915 176.117 0.123 0.000 1.100 111 I CA 0.991 62.366 61.300 0.124 0.000 1.374 111 I CB -0.112 37.939 38.000 0.086 0.000 1.057 111 I HN 0.109 nan 8.210 nan 0.000 0.413 112 E N -0.030 120.243 120.200 0.122 0.000 2.077 112 E HA -0.281 4.069 4.350 0.000 0.000 0.193 112 E C 1.843 178.511 176.600 0.114 0.000 0.989 112 E CA 1.497 57.954 56.400 0.096 0.000 0.800 112 E CB -0.431 29.321 29.700 0.087 0.000 0.746 112 E HN 0.633 nan 8.360 nan 0.000 0.452 113 W N 1.729 123.030 121.300 0.001 0.000 2.338 113 W HA -0.218 4.442 4.660 0.000 0.000 0.304 113 W C 2.456 178.958 176.519 -0.028 0.000 1.212 113 W CA 2.497 59.837 57.345 -0.009 0.000 1.264 113 W CB -0.241 29.216 29.460 -0.004 0.000 1.142 113 W HN 0.067 nan 8.180 nan 0.000 0.512 114 A N 0.354 123.354 122.820 0.299 0.000 1.902 114 A HA -0.200 4.121 4.320 0.000 0.000 0.217 114 A C 1.966 179.483 177.584 -0.112 0.000 1.181 114 A CA 2.061 54.171 52.037 0.121 0.000 0.623 114 A CB -1.028 18.090 19.000 0.198 0.000 0.818 114 A HN 0.409 nan 8.150 nan 0.000 0.443 115 I N -0.261 120.272 120.570 -0.062 0.000 2.179 115 I HA -0.270 3.900 4.170 0.000 0.000 0.242 115 I C 2.915 178.933 176.117 -0.164 0.000 1.088 115 I CA 1.159 62.407 61.300 -0.086 0.000 1.357 115 I CB -0.351 37.626 38.000 -0.039 0.000 1.051 115 I HN 0.341 nan 8.210 nan 0.000 0.409 116 A N 0.282 122.973 122.820 -0.215 0.000 2.015 116 A HA -0.127 4.194 4.320 0.000 0.000 0.219 116 A C 1.785 179.141 177.584 -0.380 0.000 1.163 116 A CA 1.390 53.272 52.037 -0.260 0.000 0.646 116 A CB -0.498 18.355 19.000 -0.246 0.000 0.806 116 A HN 0.462 nan 8.150 nan 0.000 0.448 117 N N 0.559 118.907 118.700 -0.586 0.000 2.251 117 N HA 0.002 4.742 4.740 0.000 0.000 0.217 117 N C -0.673 174.568 175.510 -0.449 0.000 1.124 117 N CA 0.026 52.673 53.050 -0.672 0.000 0.843 117 N CB 0.073 37.752 38.487 -1.345 0.000 1.024 117 N HN 0.372 nan 8.380 nan 0.000 0.501 118 N N 0.875 119.396 118.700 -0.299 0.000 2.740 118 N HA -0.153 4.587 4.740 0.000 0.000 0.248 118 N C -0.422 174.982 175.510 -0.177 0.000 1.062 118 N CA 0.687 53.624 53.050 -0.188 0.000 0.704 118 N CB -1.023 37.377 38.487 -0.144 0.000 0.968 118 N HN 0.307 nan 8.380 nan 0.000 0.547 119 M N 0.603 120.090 119.600 -0.189 0.000 2.239 119 M HA 0.046 4.526 4.480 0.000 0.000 0.348 119 M C 1.540 177.815 176.300 -0.041 0.000 1.239 119 M CA 0.478 55.704 55.300 -0.122 0.000 1.114 119 M CB 0.302 32.865 32.600 -0.061 0.000 1.641 119 M HN 0.029 nan 8.290 nan 0.000 0.453 120 D N 1.406 121.805 120.400 -0.002 0.000 2.271 120 D HA 0.085 4.725 4.640 0.000 0.000 0.206 120 D C 0.085 176.412 176.300 0.045 0.000 0.967 120 D CA 0.943 54.959 54.000 0.026 0.000 0.867 120 D CB 0.678 41.503 40.800 0.043 0.000 0.960 120 D HN 0.296 nan 8.370 nan 0.000 0.509 121 V N 1.301 121.249 119.914 0.058 0.000 2.808 121 V HA 0.377 4.497 4.120 0.000 0.000 0.308 121 V C -0.429 175.714 176.094 0.081 0.000 1.099 121 V CA -0.761 61.580 62.300 0.069 0.000 0.920 121 V CB 3.000 34.870 31.823 0.077 0.000 1.014 121 V HN -0.129 nan 8.190 nan 0.000 0.425 122 I N 3.209 123.827 120.570 0.079 0.000 2.433 122 I HA 0.450 4.621 4.170 0.000 0.000 0.292 122 I C -0.415 175.752 176.117 0.084 0.000 1.001 122 I CA -0.428 60.926 61.300 0.090 0.000 1.119 122 I CB 1.988 40.039 38.000 0.086 0.000 1.289 122 I HN 0.701 nan 8.210 nan 0.000 0.438 123 N N 6.577 125.330 118.700 0.088 0.000 2.372 123 N HA 0.546 5.287 4.740 0.000 0.000 0.291 123 N C -1.219 174.342 175.510 0.085 0.000 1.024 123 N CA -0.450 52.649 53.050 0.081 0.000 0.873 123 N CB 1.263 39.794 38.487 0.073 0.000 1.206 123 N HN 0.498 nan 8.380 nan 0.000 0.486 124 M N 2.397 122.047 119.600 0.083 0.000 1.987 124 M HA 0.211 4.691 4.480 0.000 0.000 0.298 124 M C -0.576 175.779 176.300 0.092 0.000 0.892 124 M CA -0.389 54.960 55.300 0.083 0.000 0.885 124 M CB 1.307 33.949 32.600 0.070 0.000 1.469 124 M HN 0.445 nan 8.290 nan 0.000 0.389 125 S N 4.414 120.192 115.700 0.130 0.000 3.983 125 S HA 0.409 4.879 4.470 0.000 0.000 0.194 125 S C -0.575 174.122 174.600 0.161 0.000 1.464 125 S CA -0.417 57.888 58.200 0.176 0.000 1.021 125 S CB -0.914 62.429 63.200 0.239 0.000 1.424 125 S HN 0.527 nan 8.310 nan 0.000 0.473 126 L N -2.234 119.031 121.223 0.071 0.000 2.838 126 L HA 1.067 5.407 4.340 0.000 0.000 0.266 126 L C -0.381 176.482 176.870 -0.012 0.000 1.040 126 L CA -0.805 54.038 54.840 0.005 0.000 0.906 126 L CB 0.787 42.842 42.059 -0.006 0.000 1.501 126 L HN 0.169 nan 8.230 nan 0.000 0.407 127 G N -1.886 106.889 108.800 -0.040 0.000 2.356 127 G HA2 0.733 4.693 3.960 0.000 0.000 0.294 127 G HA3 0.733 4.693 3.960 0.000 0.000 0.294 127 G C -1.370 173.516 174.900 -0.023 0.000 1.423 127 G CA 0.031 45.112 45.100 -0.032 0.000 0.806 127 G HN 1.385 nan 8.290 nan 0.000 0.527 128 G N -1.231 107.591 108.800 0.036 0.000 2.684 128 G HA2 0.753 4.713 3.960 0.000 0.000 0.290 128 G HA3 0.753 4.713 3.960 0.000 0.000 0.290 128 G C -2.023 172.986 174.900 0.182 0.000 1.425 128 G CA -0.524 44.636 45.100 0.100 0.000 0.822 128 G HN 0.472 nan 8.290 nan 0.000 0.482 129 P HA 0.077 nan 4.420 nan 0.000 0.229 129 P C 0.446 177.910 177.300 0.273 0.000 1.160 129 P CA 0.495 63.700 63.100 0.176 0.000 0.777 129 P CB 0.412 32.167 31.700 0.093 0.000 0.814 130 S N -0.683 115.128 115.700 0.185 0.000 2.568 130 S HA 0.660 5.130 4.470 0.000 0.000 0.302 130 S C 0.470 174.836 174.600 -0.390 0.000 1.082 130 S CA -0.647 57.511 58.200 -0.070 0.000 1.009 130 S CB 2.039 65.177 63.200 -0.103 0.000 1.069 130 S HN 0.121 nan 8.310 nan 0.000 0.500 131 G N 0.763 108.943 108.800 -1.034 0.000 2.557 131 G HA2 0.687 4.647 3.960 0.000 0.000 0.302 131 G HA3 0.687 4.647 3.960 0.000 0.000 0.302 131 G C -0.566 174.223 174.900 -0.185 0.000 1.311 131 G CA -0.578 44.053 45.100 -0.783 0.000 1.030 131 G HN 1.029 nan 8.290 nan 0.000 0.509 132 S N -2.523 113.215 115.700 0.063 0.000 2.556 132 S HA 0.597 5.067 4.470 0.000 0.000 0.271 132 S C 0.941 175.571 174.600 0.049 0.000 1.135 132 S CA 0.354 58.557 58.200 0.006 0.000 0.858 132 S CB 1.464 64.647 63.200 -0.028 0.000 1.114 132 S HN 1.512 nan 8.310 nan 0.000 0.468 133 A N 2.013 124.832 122.820 -0.001 0.000 1.917 133 A HA 0.127 4.447 4.320 0.000 0.000 0.219 133 A C 2.294 179.863 177.584 -0.024 0.000 1.182 133 A CA 2.289 54.316 52.037 -0.017 0.000 0.633 133 A CB -1.584 17.404 19.000 -0.020 0.000 0.819 133 A HN 1.642 nan 8.150 nan 0.000 0.448 134 A N -0.955 121.868 122.820 0.005 0.000 1.969 134 A HA 0.066 4.386 4.320 0.000 0.000 0.218 134 A C 2.119 179.721 177.584 0.030 0.000 1.169 134 A CA 1.594 53.641 52.037 0.017 0.000 0.635 134 A CB -0.500 18.522 19.000 0.036 0.000 0.810 134 A HN 0.668 nan 8.150 nan 0.000 0.445 135 L N -0.019 121.255 121.223 0.084 0.000 2.027 135 L HA -0.071 4.269 4.340 0.000 0.000 0.206 135 L C 2.280 179.107 176.870 -0.072 0.000 1.074 135 L CA 2.563 57.466 54.840 0.105 0.000 0.745 135 L CB -0.516 41.709 42.059 0.277 0.000 0.898 135 L HN 0.423 nan 8.230 nan 0.000 0.433 136 K N -0.580 119.641 120.400 -0.298 0.000 2.063 136 K HA -0.191 4.129 4.320 0.000 0.000 0.208 136 K C 1.973 178.369 176.600 -0.340 0.000 1.048 136 K CA 1.419 57.247 56.287 -0.765 0.000 0.928 136 K CB -0.266 31.729 32.500 -0.843 0.000 0.713 136 K HN 0.461 nan 8.250 nan 0.000 0.442 137 A N 0.888 123.604 122.820 -0.174 0.000 1.933 137 A HA -0.104 4.216 4.320 0.000 0.000 0.218 137 A C 2.288 179.833 177.584 -0.066 0.000 1.175 137 A CA 1.842 53.821 52.037 -0.097 0.000 0.628 137 A CB -0.716 18.252 19.000 -0.053 0.000 0.814 137 A HN 0.497 nan 8.150 nan 0.000 0.444 138 A N -0.044 122.749 122.820 -0.045 0.000 1.873 138 A HA 0.015 4.336 4.320 0.000 0.000 0.215 138 A C 2.346 179.924 177.584 -0.010 0.000 1.186 138 A CA 2.188 54.220 52.037 -0.007 0.000 0.616 138 A CB -1.241 17.774 19.000 0.025 0.000 0.823 138 A HN 1.120 nan 8.150 nan 0.000 0.442 139 V N -1.654 118.243 119.914 -0.028 0.000 2.427 139 V HA -0.184 3.937 4.120 0.000 0.000 0.248 139 V C 1.759 177.840 176.094 -0.022 0.000 1.051 139 V CA 2.361 64.659 62.300 -0.004 0.000 1.048 139 V CB -1.051 30.794 31.823 0.038 0.000 0.666 139 V HN 0.365 nan 8.190 nan 0.000 0.456 140 D N 0.722 121.082 120.400 -0.067 0.000 2.144 140 D HA -0.154 4.486 4.640 0.000 0.000 0.199 140 D C 2.112 178.397 176.300 -0.025 0.000 0.984 140 D CA 1.977 55.948 54.000 -0.049 0.000 0.834 140 D CB -0.273 40.483 40.800 -0.073 0.000 0.955 140 D HN 0.612 nan 8.370 nan 0.000 0.465 141 K N 0.569 120.955 120.400 -0.025 0.000 2.097 141 K HA -0.061 4.260 4.320 0.000 0.000 0.205 141 K C 1.984 178.580 176.600 -0.006 0.000 1.050 141 K CA 1.135 57.413 56.287 -0.014 0.000 0.938 141 K CB -0.002 32.491 32.500 -0.012 0.000 0.718 141 K HN 0.025 nan 8.250 nan 0.000 0.442 142 A N 0.718 123.539 122.820 0.001 0.000 1.902 142 A HA -0.107 4.213 4.320 0.000 0.000 0.217 142 A C 2.218 179.807 177.584 0.009 0.000 1.181 142 A CA 1.641 53.684 52.037 0.009 0.000 0.623 142 A CB -0.610 18.405 19.000 0.024 0.000 0.818 142 A HN 0.175 nan 8.150 nan 0.000 0.443 143 V N -0.181 119.740 119.914 0.011 0.000 2.358 143 V HA -0.209 3.911 4.120 0.000 0.000 0.246 143 V C 3.041 179.140 176.094 0.007 0.000 1.047 143 V CA 1.784 64.092 62.300 0.013 0.000 1.035 143 V CB -1.226 30.607 31.823 0.017 0.000 0.658 143 V HN 0.607 nan 8.190 nan 0.000 0.452 144 A N -0.254 122.566 122.820 0.000 0.000 1.978 144 A HA -0.200 4.120 4.320 0.000 0.000 0.220 144 A C 2.321 179.904 177.584 -0.002 0.000 1.170 144 A CA 2.200 54.236 52.037 -0.002 0.000 0.636 144 A CB -0.540 18.456 19.000 -0.006 0.000 0.810 144 A HN 0.530 nan 8.150 nan 0.000 0.448 145 S N -1.815 113.883 115.700 -0.004 0.000 2.603 145 S HA 0.355 4.825 4.470 0.000 0.000 0.220 145 S C 1.348 175.946 174.600 -0.003 0.000 0.967 145 S CA 0.841 59.036 58.200 -0.008 0.000 0.920 145 S CB 0.128 63.318 63.200 -0.015 0.000 0.773 145 S HN 1.619 nan 8.310 nan 0.000 0.529 146 G N 0.725 109.528 108.800 0.005 0.000 2.163 146 G HA2 -0.213 3.747 3.960 0.000 0.000 0.213 146 G HA3 -0.213 3.747 3.960 0.000 0.000 0.213 146 G C 0.024 174.937 174.900 0.020 0.000 0.991 146 G CA -0.202 44.906 45.100 0.014 0.000 0.653 146 G HN 0.375 nan 8.290 nan 0.000 0.518 147 V N 1.284 121.208 119.914 0.018 0.000 2.546 147 V HA 0.497 4.617 4.120 0.000 0.000 0.284 147 V C 1.123 177.239 176.094 0.037 0.000 1.050 147 V CA -0.677 61.638 62.300 0.026 0.000 0.981 147 V CB 1.812 33.648 31.823 0.022 0.000 0.990 147 V HN 0.221 nan 8.190 nan 0.000 0.474 148 V N 5.785 125.727 119.914 0.046 0.000 2.455 148 V HA 0.205 4.326 4.120 0.000 0.000 0.273 148 V C 0.094 176.221 176.094 0.055 0.000 1.045 148 V CA -0.085 62.246 62.300 0.051 0.000 0.976 148 V CB 1.272 33.131 31.823 0.060 0.000 0.993 148 V HN 0.620 nan 8.190 nan 0.000 0.475 149 V N 6.358 126.304 119.914 0.054 0.000 2.384 149 V HA 0.536 4.656 4.120 0.000 0.000 0.287 149 V C -0.192 175.940 176.094 0.063 0.000 1.020 149 V CA -0.482 61.855 62.300 0.062 0.000 0.850 149 V CB 1.841 33.702 31.823 0.063 0.000 0.987 149 V HN 0.593 nan 8.190 nan 0.000 0.436 150 V N 3.527 123.480 119.914 0.066 0.000 2.656 150 V HA 0.955 5.075 4.120 0.000 0.000 0.307 150 V C 0.051 176.185 176.094 0.066 0.000 1.051 150 V CA -0.419 61.919 62.300 0.063 0.000 0.893 150 V CB 1.820 33.682 31.823 0.065 0.000 0.999 150 V HN 1.046 nan 8.190 nan 0.000 0.426 151 A N 2.837 125.692 122.820 0.058 0.000 2.539 151 A HA 0.949 5.269 4.320 0.000 0.000 0.296 151 A C -0.144 177.469 177.584 0.048 0.000 1.073 151 A CA -0.293 51.778 52.037 0.056 0.000 0.700 151 A CB 1.615 20.645 19.000 0.050 0.000 1.296 151 A HN 1.587 nan 8.150 nan 0.000 0.405 152 A N 0.427 123.281 122.820 0.058 0.000 2.511 152 A HA 0.485 4.806 4.320 0.000 0.000 0.242 152 A C 1.382 178.977 177.584 0.019 0.000 1.069 152 A CA 0.473 52.545 52.037 0.058 0.000 0.763 152 A CB -0.135 18.912 19.000 0.079 0.000 1.001 152 A HN 2.177 nan 8.150 nan 0.000 0.498 153 A N 2.220 125.045 122.820 0.009 0.000 2.015 153 A HA 0.448 4.768 4.320 0.000 0.000 0.219 153 A C 1.483 179.040 177.584 -0.044 0.000 1.163 153 A CA 1.632 53.644 52.037 -0.040 0.000 0.646 153 A CB -0.827 18.139 19.000 -0.057 0.000 0.806 153 A HN 2.846 nan 8.150 nan 0.000 0.448 154 G N -1.691 107.112 108.800 0.006 0.000 2.459 154 G HA2 0.050 4.011 3.960 0.000 0.000 0.685 154 G HA3 0.050 4.011 3.960 0.000 0.000 0.685 154 G C -0.844 174.101 174.900 0.075 0.000 1.303 154 G CA -0.262 44.846 45.100 0.014 0.000 0.907 154 G HN 0.203 nan 8.290 nan 0.000 0.632 155 N N 0.412 119.161 118.700 0.082 0.000 2.535 155 N HA 0.209 4.949 4.740 0.000 0.000 0.294 155 N C 0.746 176.331 175.510 0.125 0.000 1.408 155 N CA -0.281 52.874 53.050 0.175 0.000 0.927 155 N CB 1.102 39.620 38.487 0.051 0.000 1.276 155 N HN 0.535 nan 8.380 nan 0.000 0.505 156 E N 0.043 120.288 120.200 0.075 0.000 2.474 156 E HA 0.150 4.500 4.350 0.000 0.000 0.194 156 E C 1.376 178.009 176.600 0.055 0.000 1.041 156 E CA -0.106 56.323 56.400 0.048 0.000 0.874 156 E CB 0.209 29.918 29.700 0.015 0.000 0.914 156 E HN 0.450 nan 8.360 nan 0.000 0.498 157 G N 1.610 110.449 108.800 0.065 0.000 2.564 157 G HA2 -0.328 3.632 3.960 0.000 0.000 0.273 157 G HA3 -0.328 3.632 3.960 0.000 0.000 0.273 157 G C 0.350 175.279 174.900 0.049 0.000 1.242 157 G CA 0.543 45.673 45.100 0.050 0.000 0.951 157 G HN 0.361 nan 8.290 nan 0.000 0.564 158 T N -3.215 111.389 114.554 0.083 0.000 2.934 158 T HA 0.671 5.022 4.350 0.000 0.000 0.283 158 T C 0.249 175.012 174.700 0.105 0.000 1.005 158 T CA 0.606 62.787 62.100 0.134 0.000 1.041 158 T CB 1.995 70.995 68.868 0.221 0.000 1.042 158 T HN 1.922 nan 8.240 nan 0.000 0.505 159 S N 0.984 116.758 115.700 0.122 0.000 2.486 159 S HA 0.545 5.015 4.470 0.000 0.000 0.144 159 S C 0.904 175.562 174.600 0.096 0.000 1.542 159 S CA 0.266 58.519 58.200 0.088 0.000 1.262 159 S CB -0.911 62.327 63.200 0.063 0.000 1.462 159 S HN 1.767 nan 8.310 nan 0.000 0.381 160 G N 2.840 111.698 108.800 0.096 0.000 2.634 160 G HA2 -0.314 3.646 3.960 0.000 0.000 0.318 160 G HA3 -0.314 3.646 3.960 0.000 0.000 0.318 160 G C 0.975 175.905 174.900 0.050 0.000 1.207 160 G CA 0.662 45.801 45.100 0.065 0.000 0.987 160 G HN 1.000 nan 8.290 nan 0.000 0.547 161 S N 0.734 116.437 115.700 0.004 0.000 2.540 161 S HA 0.481 4.951 4.470 0.000 0.000 0.218 161 S C 0.967 175.623 174.600 0.093 0.000 0.977 161 S CA 0.940 59.093 58.200 -0.078 0.000 0.918 161 S CB -0.130 63.004 63.200 -0.110 0.000 0.806 161 S HN 0.727 nan 8.310 nan 0.000 0.496 162 S N 1.624 117.410 115.700 0.143 0.000 2.584 162 S HA 0.290 4.761 4.470 0.000 0.000 0.273 162 S C 0.086 174.794 174.600 0.180 0.000 1.311 162 S CA -0.377 57.905 58.200 0.136 0.000 1.034 162 S CB 1.470 64.714 63.200 0.074 0.000 0.939 162 S HN 0.376 nan 8.310 nan 0.000 0.513 163 S N 1.305 117.054 115.700 0.082 0.000 2.562 163 S HA 0.215 4.685 4.470 0.000 0.000 0.281 163 S C 0.970 175.522 174.600 -0.080 0.000 1.333 163 S CA -0.074 58.081 58.200 -0.075 0.000 1.052 163 S CB 0.221 63.358 63.200 -0.106 0.000 0.884 163 S HN 0.866 nan 8.310 nan 0.000 0.506 164 T N 1.263 115.735 114.554 -0.138 0.000 3.200 164 T HA 0.278 4.628 4.350 0.000 0.000 0.284 164 T C 0.000 174.622 174.700 -0.131 0.000 1.009 164 T CA -0.372 61.671 62.100 -0.095 0.000 0.907 164 T CB -0.306 68.530 68.868 -0.053 0.000 1.120 164 T HN 0.346 nan 8.240 nan 0.000 0.534 165 V N 2.287 122.084 119.914 -0.195 0.000 2.585 165 V HA 0.547 4.667 4.120 0.000 0.000 0.296 165 V C 1.377 177.306 176.094 -0.275 0.000 1.035 165 V CA 0.026 62.193 62.300 -0.221 0.000 1.084 165 V CB 0.537 32.205 31.823 -0.258 0.000 0.953 165 V HN 0.643 nan 8.190 nan 0.000 0.483 166 G N 3.244 111.910 108.800 -0.223 0.000 2.537 166 G HA2 0.512 4.472 3.960 0.000 0.000 0.297 166 G HA3 0.512 4.472 3.960 0.000 0.000 0.297 166 G C -1.262 173.409 174.900 -0.381 0.000 1.310 166 G CA -0.527 44.435 45.100 -0.230 0.000 1.027 166 G HN 0.525 nan 8.290 nan 0.000 0.505 167 Y N -0.184 120.028 120.300 -0.147 0.000 2.352 167 Y HA 0.345 4.895 4.550 0.000 0.000 0.326 167 Y C -1.107 174.725 175.900 -0.114 0.000 1.166 167 Y CA -1.887 56.081 58.100 -0.221 0.000 1.182 167 Y CB 2.427 40.754 38.460 -0.222 0.000 1.216 167 Y HN 0.313 nan 8.280 nan 0.000 0.474 168 P HA 0.036 nan 4.420 nan 0.000 0.249 168 P C 1.232 178.547 177.300 0.025 0.000 1.229 168 P CA 0.715 63.912 63.100 0.162 0.000 0.788 168 P CB 0.243 32.118 31.700 0.292 0.000 1.072 169 G N 1.551 110.311 108.800 -0.067 0.000 2.469 169 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 169 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 169 G C 1.661 176.456 174.900 -0.175 0.000 1.136 169 G CA 0.646 45.694 45.100 -0.087 0.000 0.759 169 G HN 0.303 nan 8.290 nan 0.000 0.562 170 K N -0.754 119.394 120.400 -0.421 0.000 2.283 170 K HA -0.005 4.315 4.320 0.000 0.000 0.202 170 K C -0.061 176.360 176.600 -0.298 0.000 1.048 170 K CA -0.157 55.822 56.287 -0.514 0.000 0.948 170 K CB -0.123 31.755 32.500 -1.037 0.000 0.742 170 K HN 0.322 nan 8.250 nan 0.000 0.458 171 Y N 1.096 121.377 120.300 -0.032 0.000 2.511 171 Y HA 0.049 4.599 4.550 0.000 0.000 0.332 171 Y C -1.571 174.339 175.900 0.016 0.000 1.177 171 Y CA -2.424 55.705 58.100 0.049 0.000 1.422 171 Y CB 0.277 38.797 38.460 0.101 0.000 1.271 171 Y HN 0.058 nan 8.280 nan 0.000 0.550 172 P HA -0.211 nan 4.420 nan 0.000 0.217 172 P C 1.331 178.684 177.300 0.088 0.000 1.148 172 P CA 2.277 65.437 63.100 0.100 0.000 0.828 172 P CB 0.160 31.911 31.700 0.086 0.000 0.783 173 S N -2.281 113.482 115.700 0.105 0.000 2.522 173 S HA 0.024 4.495 4.470 0.000 0.000 0.227 173 S C 0.767 175.412 174.600 0.075 0.000 0.986 173 S CA 0.138 58.379 58.200 0.069 0.000 0.929 173 S CB -0.832 62.394 63.200 0.043 0.000 0.769 173 S HN -0.120 nan 8.310 nan 0.000 0.529 174 V N 2.260 122.237 119.914 0.104 0.000 2.483 174 V HA 0.417 4.537 4.120 0.000 0.000 0.295 174 V C -0.031 176.097 176.094 0.057 0.000 1.035 174 V CA -0.962 61.392 62.300 0.090 0.000 0.896 174 V CB 1.443 33.344 31.823 0.130 0.000 0.986 174 V HN 0.379 nan 8.190 nan 0.000 0.447 175 I N 4.374 124.972 120.570 0.047 0.000 2.421 175 I HA 0.339 4.509 4.170 0.000 0.000 0.291 175 I C 0.808 176.940 176.117 0.025 0.000 1.089 175 I CA 0.316 61.635 61.300 0.033 0.000 1.354 175 I CB 0.782 38.803 38.000 0.037 0.000 1.413 175 I HN 0.713 nan 8.210 nan 0.000 0.513 176 A N 7.217 130.039 122.820 0.003 0.000 2.320 176 A HA 0.623 4.943 4.320 0.000 0.000 0.287 176 A C -0.311 177.268 177.584 -0.008 0.000 1.181 176 A CA -0.385 51.642 52.037 -0.016 0.000 0.831 176 A CB 0.528 19.491 19.000 -0.062 0.000 1.102 176 A HN 0.479 nan 8.150 nan 0.000 0.513 177 V N 2.990 122.909 119.914 0.009 0.000 2.448 177 V HA 0.645 4.765 4.120 0.000 0.000 0.295 177 V C 0.932 177.038 176.094 0.020 0.000 1.025 177 V CA -0.081 62.234 62.300 0.024 0.000 0.859 177 V CB 1.381 33.237 31.823 0.054 0.000 0.988 177 V HN 1.110 nan 8.190 nan 0.000 0.431 178 G N 2.723 111.523 108.800 0.001 0.000 2.511 178 G HA2 0.731 4.691 3.960 0.000 0.000 0.316 178 G HA3 0.731 4.691 3.960 0.000 0.000 0.316 178 G C -0.582 174.320 174.900 0.004 0.000 1.210 178 G CA -0.329 44.761 45.100 -0.016 0.000 0.969 178 G HN 1.081 nan 8.290 nan 0.000 0.492 179 A N -0.585 122.220 122.820 -0.026 0.000 2.318 179 A HA 0.720 5.040 4.320 0.000 0.000 0.324 179 A C 0.002 177.540 177.584 -0.078 0.000 1.170 179 A CA -0.451 51.583 52.037 -0.005 0.000 0.810 179 A CB 1.243 20.298 19.000 0.093 0.000 1.198 179 A HN 1.786 nan 8.150 nan 0.000 0.484 180 V N 0.203 120.114 119.914 -0.005 0.000 3.103 180 V HA 0.844 4.965 4.120 0.000 0.000 0.318 180 V C -0.268 175.870 176.094 0.073 0.000 1.114 180 V CA -0.684 61.631 62.300 0.025 0.000 1.020 180 V CB 1.666 33.549 31.823 0.099 0.000 1.085 180 V HN 0.936 nan 8.190 nan 0.000 0.446 181 D N 0.562 121.009 120.400 0.077 0.000 2.539 181 D HA 0.307 4.948 4.640 0.000 0.000 0.276 181 D C 1.315 177.685 176.300 0.117 0.000 1.206 181 D CA 0.138 54.207 54.000 0.114 0.000 1.081 181 D CB 0.654 41.479 40.800 0.042 0.000 1.142 181 D HN 0.743 nan 8.370 nan 0.000 0.595 182 S N -1.429 114.244 115.700 -0.045 0.000 2.507 182 S HA -0.137 4.333 4.470 0.000 0.000 0.235 182 S C 1.504 176.077 174.600 -0.045 0.000 0.988 182 S CA 0.848 58.959 58.200 -0.149 0.000 0.944 182 S CB -0.877 61.944 63.200 -0.632 0.000 0.762 182 S HN 0.561 nan 8.310 nan 0.000 0.526 183 S N 1.071 116.755 115.700 -0.026 0.000 2.597 183 S HA 0.237 4.707 4.470 0.000 0.000 0.224 183 S C 0.421 175.035 174.600 0.022 0.000 0.955 183 S CA -0.182 58.013 58.200 -0.008 0.000 0.933 183 S CB -0.590 62.600 63.200 -0.017 0.000 0.788 183 S HN 0.382 nan 8.310 nan 0.000 0.488 184 N N 0.949 119.681 118.700 0.053 0.000 2.753 184 N HA -0.123 4.617 4.740 0.000 0.000 0.251 184 N C -0.901 174.691 175.510 0.137 0.000 1.097 184 N CA 0.991 54.089 53.050 0.080 0.000 0.786 184 N CB -1.231 37.278 38.487 0.037 0.000 1.137 184 N HN 0.557 nan 8.380 nan 0.000 0.566 185 Q N 0.699 120.568 119.800 0.115 0.000 2.267 185 Q HA 0.168 4.509 4.340 0.000 0.000 0.255 185 Q C 0.748 176.818 176.000 0.117 0.000 0.923 185 Q CA -0.269 55.627 55.803 0.155 0.000 0.925 185 Q CB 1.229 30.004 28.738 0.061 0.000 1.195 185 Q HN 0.271 nan 8.270 nan 0.000 0.417 186 R N 1.221 121.778 120.500 0.095 0.000 2.537 186 R HA 0.137 4.477 4.340 0.000 0.000 0.281 186 R C -0.474 175.688 176.300 -0.232 0.000 0.988 186 R CA 0.055 56.017 56.100 -0.229 0.000 1.077 186 R CB 0.393 30.339 30.300 -0.591 0.000 0.932 186 R HN 0.650 nan 8.270 nan 0.000 0.409 187 A N 3.263 125.869 122.820 -0.358 0.000 2.462 187 A HA 0.069 4.390 4.320 0.000 0.000 0.243 187 A C 1.399 178.638 177.584 -0.575 0.000 1.076 187 A CA 0.298 51.997 52.037 -0.564 0.000 0.773 187 A CB 0.504 18.801 19.000 -1.172 0.000 1.010 187 A HN 1.018 nan 8.150 nan 0.000 0.493 188 S N 1.814 117.293 115.700 -0.369 0.000 2.400 188 S HA -0.221 4.249 4.470 0.000 0.000 0.232 188 S C 1.360 175.867 174.600 -0.155 0.000 1.025 188 S CA 1.851 59.937 58.200 -0.191 0.000 0.993 188 S CB -0.820 62.346 63.200 -0.057 0.000 0.808 188 S HN 1.173 nan 8.310 nan 0.000 0.478 189 F N 1.965 121.911 119.950 -0.007 0.000 2.558 189 F HA 0.426 4.953 4.527 0.000 0.000 0.298 189 F C 1.067 176.856 175.800 -0.019 0.000 1.119 189 F CA -0.291 57.704 58.000 -0.009 0.000 1.451 189 F CB -1.142 37.854 39.000 -0.006 0.000 1.091 189 F HN 0.130 nan 8.300 nan 0.000 0.563 190 S N 1.431 116.928 115.700 -0.339 0.000 2.515 190 S HA 0.145 4.615 4.470 0.000 0.000 0.285 190 S C 0.551 175.111 174.600 -0.067 0.000 1.265 190 S CA -0.444 57.669 58.200 -0.144 0.000 1.079 190 S CB -0.127 62.893 63.200 -0.300 0.000 0.877 190 S HN 0.387 nan 8.310 nan 0.000 0.493 191 S N 2.711 118.398 115.700 -0.022 0.000 2.569 191 S HA 0.321 4.792 4.470 0.000 0.000 0.274 191 S C 0.083 174.579 174.600 -0.174 0.000 1.353 191 S CA -0.135 58.018 58.200 -0.078 0.000 1.023 191 S CB 0.583 63.736 63.200 -0.079 0.000 0.876 191 S HN 0.903 nan 8.310 nan 0.000 0.540 192 V N -1.424 118.331 119.914 -0.264 0.000 3.130 192 V HA 1.090 5.210 4.120 0.000 0.000 0.310 192 V C 0.033 175.666 176.094 -0.768 0.000 1.158 192 V CA -0.077 61.904 62.300 -0.531 0.000 1.029 192 V CB 1.305 32.795 31.823 -0.554 0.000 1.057 192 V HN 1.331 nan 8.190 nan 0.000 0.436 193 G N 1.595 109.647 108.800 -1.247 0.000 2.347 193 G HA2 0.299 4.259 3.960 0.000 0.000 0.321 193 G HA3 0.299 4.259 3.960 0.000 0.000 0.321 193 G C -2.739 171.824 174.900 -0.562 0.000 1.412 193 G CA 0.058 44.537 45.100 -1.035 0.000 0.990 193 G HN 0.672 nan 8.290 nan 0.000 0.637 194 P HA 0.015 nan 4.420 nan 0.000 0.226 194 P C 0.964 178.200 177.300 -0.107 0.000 1.153 194 P CA 1.232 64.277 63.100 -0.092 0.000 0.777 194 P CB 0.202 31.905 31.700 0.005 0.000 0.794 195 E N -0.551 119.561 120.200 -0.147 0.000 2.482 195 E HA -0.002 4.349 4.350 0.000 0.000 0.196 195 E C 0.718 177.243 176.600 -0.126 0.000 1.047 195 E CA -0.066 56.258 56.400 -0.127 0.000 0.869 195 E CB -0.641 28.962 29.700 -0.160 0.000 0.836 195 E HN 0.158 nan 8.360 nan 0.000 0.520 196 L N 1.137 122.263 121.223 -0.163 0.000 2.410 196 L HA 0.057 4.397 4.340 0.000 0.000 0.273 196 L C 0.589 177.417 176.870 -0.070 0.000 1.144 196 L CA 0.519 55.279 54.840 -0.133 0.000 0.863 196 L CB 0.895 42.841 42.059 -0.187 0.000 1.140 196 L HN -0.151 nan 8.230 nan 0.000 0.463 197 D N 3.010 123.388 120.400 -0.036 0.000 2.652 197 D HA 0.122 4.762 4.640 0.000 0.000 0.261 197 D C -0.006 176.306 176.300 0.020 0.000 1.024 197 D CA 1.346 55.344 54.000 -0.004 0.000 0.958 197 D CB 0.559 41.361 40.800 0.003 0.000 1.113 197 D HN 0.356 nan 8.370 nan 0.000 0.471 198 V N -2.079 117.849 119.914 0.024 0.000 3.160 198 V HA 0.663 4.783 4.120 0.000 0.000 0.310 198 V C -0.676 175.443 176.094 0.042 0.000 1.181 198 V CA -1.038 61.289 62.300 0.046 0.000 1.047 198 V CB 2.164 34.017 31.823 0.049 0.000 1.068 198 V HN -0.087 nan 8.190 nan 0.000 0.441 199 M N 1.573 121.209 119.600 0.060 0.000 2.664 199 M HA 0.961 5.441 4.480 0.000 0.000 0.314 199 M C -0.112 176.208 176.300 0.035 0.000 1.200 199 M CA -0.386 54.945 55.300 0.052 0.000 0.916 199 M CB 1.674 34.331 32.600 0.096 0.000 1.717 199 M HN 1.329 nan 8.290 nan 0.000 0.470 200 A N 1.737 124.561 122.820 0.008 0.000 2.602 200 A HA 0.894 5.214 4.320 0.000 0.000 0.290 200 A C -2.878 174.625 177.584 -0.136 0.000 1.114 200 A CA -1.451 50.543 52.037 -0.072 0.000 0.683 200 A CB 1.183 20.156 19.000 -0.045 0.000 1.281 200 A HN 0.510 nan 8.150 nan 0.000 0.416 201 P HA 0.295 nan 4.420 nan 0.000 0.264 201 P C 0.586 177.824 177.300 -0.103 0.000 1.193 201 P CA 0.946 63.894 63.100 -0.254 0.000 0.763 201 P CB 0.742 32.104 31.700 -0.563 0.000 0.810 202 G N 1.876 110.739 108.800 0.105 0.000 4.596 202 G HA2 0.263 4.223 3.960 0.000 0.000 0.276 202 G HA3 0.263 4.223 3.960 0.000 0.000 0.276 202 G C -0.684 174.415 174.900 0.332 0.000 1.013 202 G CA 0.036 45.273 45.100 0.228 0.000 0.778 202 G HN 0.382 nan 8.290 nan 0.000 0.389 203 V N 0.822 120.924 119.914 0.314 0.000 2.448 203 V HA 0.623 4.743 4.120 0.000 0.000 0.295 203 V C 0.888 177.194 176.094 0.354 0.000 1.025 203 V CA -0.078 62.419 62.300 0.328 0.000 0.859 203 V CB 1.296 33.269 31.823 0.249 0.000 0.988 203 V HN 0.555 nan 8.190 nan 0.000 0.431 204 S N 4.761 120.635 115.700 0.291 0.000 3.711 204 S HA -0.133 4.338 4.470 0.000 0.000 0.374 204 S C -0.218 174.592 174.600 0.350 0.000 0.969 204 S CA -0.028 58.341 58.200 0.283 0.000 1.198 204 S CB -0.985 62.355 63.200 0.233 0.000 0.903 204 S HN 0.490 nan 8.310 nan 0.000 0.493 205 I N 3.132 123.887 120.570 0.308 0.000 2.312 205 I HA 0.324 4.494 4.170 0.000 0.000 0.291 205 I C 0.867 177.150 176.117 0.277 0.000 1.031 205 I CA -0.171 61.284 61.300 0.260 0.000 1.293 205 I CB 1.168 39.343 38.000 0.292 0.000 1.403 205 I HN 0.440 nan 8.210 nan 0.000 0.484 206 Q N 4.015 123.914 119.800 0.164 0.000 2.286 206 Q HA 0.448 4.788 4.340 0.000 0.000 0.257 206 Q C -0.087 175.871 176.000 -0.068 0.000 0.941 206 Q CA 0.095 55.965 55.803 0.111 0.000 0.912 206 Q CB 2.267 31.055 28.738 0.082 0.000 1.192 206 Q HN 0.728 nan 8.270 nan 0.000 0.410 207 S N 0.339 115.918 115.700 -0.203 0.000 2.727 207 S HA 0.442 4.912 4.470 0.000 0.000 0.278 207 S C -1.126 173.317 174.600 -0.263 0.000 1.186 207 S CA -0.540 57.383 58.200 -0.462 0.000 0.836 207 S CB 1.028 63.519 63.200 -1.181 0.000 1.186 207 S HN 0.630 nan 8.310 nan 0.000 0.499 208 T N 1.442 115.787 114.554 -0.348 0.000 2.901 208 T HA 0.604 4.955 4.350 0.000 0.000 0.301 208 T C -0.193 174.299 174.700 -0.347 0.000 1.012 208 T CA -0.288 61.524 62.100 -0.481 0.000 1.135 208 T CB -0.159 68.240 68.868 -0.781 0.000 0.936 208 T HN 0.454 nan 8.240 nan 0.000 0.539 209 L N 3.193 124.269 121.223 -0.246 0.000 2.354 209 L HA 0.532 4.872 4.340 0.000 0.000 0.264 209 L C -2.443 174.429 176.870 0.003 0.000 1.008 209 L CA -3.112 51.669 54.840 -0.097 0.000 0.819 209 L CB 2.495 44.507 42.059 -0.078 0.000 1.339 209 L HN 0.408 nan 8.230 nan 0.000 0.420 210 P HA 0.086 nan 4.420 nan 0.000 0.268 210 P C 0.379 177.671 177.300 -0.014 0.000 1.208 210 P CA 0.427 63.548 63.100 0.034 0.000 0.777 210 P CB 0.508 32.227 31.700 0.033 0.000 0.875 211 G N 1.804 110.576 108.800 -0.046 0.000 2.225 211 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 211 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 211 G C 0.434 175.226 174.900 -0.180 0.000 1.060 211 G CA 0.216 45.263 45.100 -0.089 0.000 0.833 211 G HN 0.780 nan 8.290 nan 0.000 0.498 212 N N -1.590 116.892 118.700 -0.363 0.000 2.738 212 N HA -0.178 4.562 4.740 0.000 0.000 0.249 212 N C 0.422 175.672 175.510 -0.434 0.000 1.047 212 N CA 1.931 54.582 53.050 -0.664 0.000 0.707 212 N CB -0.408 37.833 38.487 -0.409 0.000 0.937 212 N HN 0.788 nan 8.380 nan 0.000 0.545 213 K N 0.254 120.447 120.400 -0.345 0.000 2.346 213 K HA 0.589 4.909 4.320 0.000 0.000 0.238 213 K C -0.514 175.769 176.600 -0.529 0.000 1.039 213 K CA -0.352 55.786 56.287 -0.247 0.000 0.861 213 K CB 0.918 33.372 32.500 -0.076 0.000 1.278 213 K HN 0.155 nan 8.250 nan 0.000 0.460 214 Y N -1.647 118.694 120.300 0.069 0.000 2.581 214 Y HA 0.637 5.187 4.550 0.000 0.000 0.345 214 Y C 0.331 176.239 175.900 0.012 0.000 1.036 214 Y CA -0.857 57.256 58.100 0.021 0.000 1.042 214 Y CB 2.886 41.356 38.460 0.016 0.000 1.289 214 Y HN 0.731 nan 8.280 nan 0.000 0.471 215 G N -0.137 108.752 108.800 0.149 0.000 2.547 215 G HA2 0.570 4.530 3.960 0.000 0.000 0.291 215 G HA3 0.570 4.530 3.960 0.000 0.000 0.291 215 G C -2.057 172.938 174.900 0.159 0.000 1.471 215 G CA -0.553 44.621 45.100 0.124 0.000 0.798 215 G HN 0.761 nan 8.290 nan 0.000 0.504 216 A N 0.480 123.420 122.820 0.200 0.000 2.276 216 A HA 0.752 5.072 4.320 0.000 0.000 0.300 216 A C -1.128 176.656 177.584 0.333 0.000 1.235 216 A CA -0.333 51.857 52.037 0.255 0.000 0.867 216 A CB 0.310 19.436 19.000 0.210 0.000 1.137 216 A HN 0.584 nan 8.150 nan 0.000 0.527 217 Y N 1.227 121.527 120.300 0.000 0.000 2.587 217 Y HA 0.473 5.023 4.550 0.000 0.000 0.337 217 Y C 0.213 176.089 175.900 -0.040 0.000 1.065 217 Y CA -2.012 55.981 58.100 -0.179 0.000 1.126 217 Y CB 1.968 40.049 38.460 -0.631 0.000 1.279 217 Y HN 0.674 nan 8.280 nan 0.000 0.489 218 N N 0.125 118.859 118.700 0.056 0.000 2.292 218 N HA 0.720 5.460 4.740 0.000 0.000 0.303 218 N C -0.512 174.925 175.510 -0.122 0.000 1.140 218 N CA -0.416 52.659 53.050 0.042 0.000 0.788 218 N CB 2.442 40.925 38.487 -0.006 0.000 1.361 218 N HN 0.824 nan 8.380 nan 0.000 0.489 219 G N -0.988 107.796 108.800 -0.027 0.000 2.345 219 G HA2 -0.048 3.912 3.960 0.000 0.000 0.310 219 G HA3 -0.048 3.912 3.960 0.000 0.000 0.310 219 G C 0.453 175.496 174.900 0.238 0.000 1.476 219 G CA -0.090 44.923 45.100 -0.144 0.000 0.978 219 G HN 0.445 nan 8.290 nan 0.000 0.656 220 T N -1.618 113.104 114.554 0.280 0.000 3.007 220 T HA -0.019 4.331 4.350 0.000 0.000 0.270 220 T C 2.359 177.158 174.700 0.166 0.000 1.107 220 T CA 2.214 64.453 62.100 0.231 0.000 1.118 220 T CB -0.118 68.856 68.868 0.177 0.000 0.889 220 T HN 0.582 nan 8.240 nan 0.000 0.506 221 S N 1.412 117.205 115.700 0.154 0.000 2.402 221 S HA -0.054 4.416 4.470 0.000 0.000 0.233 221 S C 1.797 176.486 174.600 0.148 0.000 1.030 221 S CA 1.508 59.816 58.200 0.180 0.000 1.003 221 S CB -0.420 62.968 63.200 0.314 0.000 0.813 221 S HN 0.389 nan 8.310 nan 0.000 0.477 222 M N 0.629 120.335 119.600 0.175 0.000 2.388 222 M HA 0.225 4.705 4.480 0.000 0.000 0.265 222 M C 2.080 178.556 176.300 0.293 0.000 1.088 222 M CA 0.713 56.147 55.300 0.223 0.000 1.134 222 M CB -0.672 32.085 32.600 0.261 0.000 1.384 222 M HN 0.298 nan 8.290 nan 0.000 0.447 223 A N -1.269 121.697 122.820 0.243 0.000 1.874 223 A HA -0.085 4.235 4.320 0.000 0.000 0.214 223 A C 2.325 180.044 177.584 0.224 0.000 1.189 223 A CA 1.730 53.901 52.037 0.223 0.000 0.615 223 A CB -1.092 17.986 19.000 0.130 0.000 0.830 223 A HN 0.408 nan 8.150 nan 0.000 0.443 224 S N 0.249 116.044 115.700 0.159 0.000 2.368 224 S HA -0.123 4.348 4.470 0.000 0.000 0.226 224 S C -0.095 174.570 174.600 0.110 0.000 1.044 224 S CA 1.936 60.208 58.200 0.119 0.000 1.062 224 S CB -0.845 62.415 63.200 0.100 0.000 0.931 224 S HN 0.493 nan 8.310 nan 0.000 0.440 225 P HA -0.036 nan 4.420 nan 0.000 0.226 225 P C 0.491 177.778 177.300 -0.021 0.000 1.153 225 P CA 1.211 64.319 63.100 0.014 0.000 0.777 225 P CB -0.316 31.358 31.700 -0.043 0.000 0.794 226 H N -0.358 118.722 119.070 0.017 0.000 2.353 226 H HA -0.078 4.478 4.556 0.000 0.000 0.300 226 H C 1.985 177.324 175.328 0.019 0.000 1.090 226 H CA 1.484 57.536 56.048 0.007 0.000 1.327 226 H CB -0.892 28.868 29.762 -0.003 0.000 1.383 226 H HN -0.080 nan 8.280 nan 0.000 0.508 227 V N 0.266 120.271 119.914 0.151 0.000 2.488 227 V HA -0.152 3.968 4.120 0.000 0.000 0.246 227 V C 2.511 178.651 176.094 0.076 0.000 1.046 227 V CA 1.341 63.700 62.300 0.099 0.000 1.053 227 V CB -0.841 31.033 31.823 0.085 0.000 0.679 227 V HN 0.557 nan 8.190 nan 0.000 0.458 228 A N 0.858 123.719 122.820 0.069 0.000 1.877 228 A HA -0.081 4.239 4.320 0.000 0.000 0.216 228 A C 2.425 180.042 177.584 0.054 0.000 1.186 228 A CA 1.943 54.016 52.037 0.061 0.000 0.620 228 A CB -1.269 17.766 19.000 0.058 0.000 0.822 228 A HN 0.506 nan 8.150 nan 0.000 0.443 229 G N -0.496 108.326 108.800 0.038 0.000 2.440 229 G HA2 -0.017 3.943 3.960 0.000 0.000 0.218 229 G HA3 -0.017 3.943 3.960 0.000 0.000 0.218 229 G C 1.729 176.662 174.900 0.054 0.000 1.154 229 G CA 1.504 46.624 45.100 0.034 0.000 0.767 229 G HN 0.811 nan 8.290 nan 0.000 0.552 230 A N 1.175 124.031 122.820 0.060 0.000 1.902 230 A HA 0.260 4.580 4.320 0.000 0.000 0.217 230 A C 2.825 180.447 177.584 0.062 0.000 1.181 230 A CA 2.233 54.306 52.037 0.060 0.000 0.623 230 A CB -0.782 18.253 19.000 0.060 0.000 0.818 230 A HN 0.794 nan 8.150 nan 0.000 0.443 231 A N -0.083 122.776 122.820 0.066 0.000 1.902 231 A HA 0.128 4.448 4.320 0.000 0.000 0.217 231 A C 2.505 180.132 177.584 0.072 0.000 1.181 231 A CA 2.168 54.250 52.037 0.075 0.000 0.623 231 A CB -1.020 18.024 19.000 0.073 0.000 0.818 231 A HN 1.080 nan 8.150 nan 0.000 0.443 232 A N -0.319 122.540 122.820 0.065 0.000 1.933 232 A HA -0.024 4.296 4.320 0.000 0.000 0.218 232 A C 2.170 179.786 177.584 0.053 0.000 1.175 232 A CA 1.444 53.517 52.037 0.061 0.000 0.628 232 A CB -0.578 18.460 19.000 0.064 0.000 0.814 232 A HN 0.480 nan 8.150 nan 0.000 0.444 233 L N -0.659 120.600 121.223 0.061 0.000 2.017 233 L HA -0.203 4.137 4.340 0.000 0.000 0.208 233 L C 2.512 179.381 176.870 -0.003 0.000 1.073 233 L CA 1.445 56.322 54.840 0.061 0.000 0.745 233 L CB -0.582 41.523 42.059 0.077 0.000 0.894 233 L HN 0.378 nan 8.230 nan 0.000 0.432 234 I N -0.273 120.305 120.570 0.013 0.000 2.163 234 I HA -0.335 3.835 4.170 0.000 0.000 0.243 234 I C 2.449 178.519 176.117 -0.077 0.000 1.085 234 I CA 1.447 62.744 61.300 -0.004 0.000 1.347 234 I CB -0.263 37.807 38.000 0.117 0.000 1.044 234 I HN 0.209 nan 8.210 nan 0.000 0.408 235 L N 0.379 121.598 121.223 -0.007 0.000 2.131 235 L HA -0.198 4.142 4.340 0.000 0.000 0.210 235 L C 2.770 179.582 176.870 -0.097 0.000 1.092 235 L CA 1.596 56.423 54.840 -0.022 0.000 0.759 235 L CB -0.595 41.489 42.059 0.041 0.000 0.903 235 L HN 0.390 nan 8.230 nan 0.000 0.435 236 S N -0.583 115.067 115.700 -0.083 0.000 2.423 236 S HA -0.229 4.241 4.470 0.000 0.000 0.231 236 S C 1.986 176.416 174.600 -0.282 0.000 1.014 236 S CA 1.066 59.226 58.200 -0.066 0.000 0.965 236 S CB -0.186 63.054 63.200 0.068 0.000 0.785 236 S HN 0.391 nan 8.310 nan 0.000 0.495 237 K N 0.463 120.488 120.400 -0.625 0.000 2.186 237 K HA 0.020 4.340 4.320 0.000 0.000 0.202 237 K C 0.077 175.979 176.600 -1.163 0.000 1.052 237 K CA 0.663 56.151 56.287 -1.331 0.000 0.965 237 K CB 0.102 31.764 32.500 -1.396 0.000 0.746 237 K HN 0.489 nan 8.250 nan 0.000 0.457 238 H N 0.196 118.859 119.070 -0.679 0.000 2.380 238 H HA 0.179 4.735 4.556 0.000 0.000 0.231 238 H C -2.272 172.803 175.328 -0.421 0.000 1.415 238 H CA -1.769 53.808 56.048 -0.786 0.000 1.433 238 H CB 1.576 30.195 29.762 -1.906 0.000 1.544 238 H HN 0.152 nan 8.280 nan 0.000 0.503 239 P HA -0.101 nan 4.420 nan 0.000 0.230 239 P C 0.870 178.189 177.300 0.032 0.000 1.158 239 P CA 0.911 63.984 63.100 -0.046 0.000 0.769 239 P CB 0.244 31.921 31.700 -0.039 0.000 0.807 240 N N -2.387 116.351 118.700 0.063 0.000 2.328 240 N HA -0.003 4.737 4.740 0.000 0.000 0.247 240 N C -0.620 175.075 175.510 0.308 0.000 1.165 240 N CA -0.665 52.472 53.050 0.144 0.000 0.873 240 N CB -0.618 37.935 38.487 0.110 0.000 1.125 240 N HN -0.065 nan 8.380 nan 0.000 0.513 241 W N 2.140 123.470 121.300 0.051 0.000 2.272 241 W HA 0.359 5.019 4.660 0.000 0.000 0.318 241 W C 0.945 177.476 176.519 0.019 0.000 1.255 241 W CA -0.951 56.411 57.345 0.028 0.000 1.200 241 W CB 0.622 30.093 29.460 0.020 0.000 1.170 241 W HN -0.011 nan 8.180 nan 0.000 0.549 242 T N 0.014 114.679 114.554 0.185 0.000 2.816 242 T HA 0.040 4.390 4.350 0.000 0.000 0.282 242 T C 1.345 176.099 174.700 0.091 0.000 0.993 242 T CA -0.308 61.851 62.100 0.099 0.000 0.994 242 T CB 0.758 69.646 68.868 0.033 0.000 1.025 242 T HN 0.450 nan 8.240 nan 0.000 0.529 243 N N 0.914 119.652 118.700 0.064 0.000 2.149 243 N HA -0.159 4.581 4.740 0.000 0.000 0.188 243 N C 1.522 177.045 175.510 0.022 0.000 1.019 243 N CA 1.976 55.057 53.050 0.052 0.000 0.857 243 N CB -1.789 36.722 38.487 0.041 0.000 0.997 243 N HN 0.688 nan 8.380 nan 0.000 0.426 244 T N 1.160 115.714 114.554 -0.000 0.000 2.665 244 T HA -0.190 4.161 4.350 0.000 0.000 0.268 244 T C 1.916 176.573 174.700 -0.072 0.000 1.035 244 T CA 1.786 63.868 62.100 -0.030 0.000 1.151 244 T CB -0.291 68.555 68.868 -0.037 0.000 0.862 244 T HN 0.404 nan 8.240 nan 0.000 0.438 245 Q N -0.047 119.686 119.800 -0.111 0.000 2.083 245 Q HA -0.021 4.319 4.340 0.000 0.000 0.198 245 Q C 2.611 178.495 176.000 -0.194 0.000 0.969 245 Q CA 0.896 56.541 55.803 -0.264 0.000 0.838 245 Q CB -0.246 28.207 28.738 -0.475 0.000 0.900 245 Q HN 0.337 nan 8.270 nan 0.000 0.436 246 V N 0.889 120.811 119.914 0.012 0.000 2.261 246 V HA -0.311 3.810 4.120 0.000 0.000 0.246 246 V C 2.321 178.423 176.094 0.014 0.000 1.047 246 V CA 2.174 64.540 62.300 0.111 0.000 1.015 246 V CB -0.591 31.328 31.823 0.159 0.000 0.642 246 V HN 0.330 nan 8.190 nan 0.000 0.446 247 R N 0.925 121.423 120.500 -0.003 0.000 2.080 247 R HA -0.208 4.132 4.340 0.000 0.000 0.236 247 R C 2.615 178.882 176.300 -0.056 0.000 1.137 247 R CA 2.262 58.353 56.100 -0.015 0.000 0.943 247 R CB -0.499 29.799 30.300 -0.004 0.000 0.846 247 R HN 0.682 nan 8.270 nan 0.000 0.431 248 S N 0.149 115.794 115.700 -0.091 0.000 2.370 248 S HA -0.216 4.254 4.470 0.000 0.000 0.226 248 S C 2.134 176.602 174.600 -0.220 0.000 1.033 248 S CA 1.551 59.676 58.200 -0.125 0.000 1.011 248 S CB -0.694 62.429 63.200 -0.127 0.000 0.852 248 S HN 0.591 nan 8.310 nan 0.000 0.457 249 S N 2.399 117.912 115.700 -0.313 0.000 2.382 249 S HA 0.025 4.495 4.470 0.000 0.000 0.228 249 S C 1.908 176.297 174.600 -0.351 0.000 1.027 249 S CA 1.098 58.946 58.200 -0.587 0.000 0.991 249 S CB -0.882 62.065 63.200 -0.423 0.000 0.823 249 S HN 0.513 nan 8.310 nan 0.000 0.469 250 L N 1.105 122.236 121.223 -0.152 0.000 2.072 250 L HA 0.002 4.342 4.340 0.000 0.000 0.205 250 L C 2.940 179.780 176.870 -0.050 0.000 1.079 250 L CA 1.572 56.370 54.840 -0.070 0.000 0.752 250 L CB -0.506 41.546 42.059 -0.012 0.000 0.906 250 L HN 0.358 nan 8.230 nan 0.000 0.436 251 E N 0.055 120.228 120.200 -0.045 0.000 2.110 251 E HA -0.186 4.165 4.350 0.000 0.000 0.193 251 E C 1.543 178.161 176.600 0.030 0.000 0.988 251 E CA 1.212 57.621 56.400 0.015 0.000 0.804 251 E CB -0.135 29.574 29.700 0.015 0.000 0.745 251 E HN 0.572 nan 8.360 nan 0.000 0.458 252 N N -0.246 118.381 118.700 -0.122 0.000 2.412 252 N HA -0.039 4.701 4.740 0.000 0.000 0.184 252 N C 0.756 175.930 175.510 -0.560 0.000 1.101 252 N CA 0.959 53.848 53.050 -0.269 0.000 0.881 252 N CB 0.449 38.827 38.487 -0.183 0.000 0.969 252 N HN 0.105 nan 8.380 nan 0.000 0.459 253 T N -2.510 111.867 114.554 -0.295 0.000 3.170 253 T HA 0.052 4.403 4.350 0.000 0.000 0.288 253 T C 0.676 175.409 174.700 0.054 0.000 0.992 253 T CA -0.563 61.433 62.100 -0.174 0.000 0.909 253 T CB -0.263 68.543 68.868 -0.104 0.000 1.133 253 T HN -0.014 nan 8.240 nan 0.000 0.530 254 T N 1.040 115.702 114.554 0.180 0.000 2.855 254 T HA 0.222 4.572 4.350 0.000 0.000 0.322 254 T C 0.177 175.051 174.700 0.290 0.000 1.088 254 T CA -0.123 62.116 62.100 0.231 0.000 1.104 254 T CB 0.291 69.287 68.868 0.213 0.000 0.996 254 T HN 0.158 nan 8.240 nan 0.000 0.549 255 T N 3.866 118.517 114.554 0.161 0.000 2.723 255 T HA 0.219 4.569 4.350 0.000 0.000 0.297 255 T C 0.520 175.254 174.700 0.056 0.000 0.925 255 T CA -0.673 61.502 62.100 0.127 0.000 1.030 255 T CB 0.260 69.179 68.868 0.085 0.000 0.905 255 T HN 0.426 nan 8.240 nan 0.000 0.502 256 K N 4.100 124.502 120.400 0.004 0.000 2.382 256 K HA 0.325 4.645 4.320 0.000 0.000 0.275 256 K C 0.228 176.767 176.600 -0.101 0.000 1.009 256 K CA -0.072 56.168 56.287 -0.078 0.000 0.970 256 K CB 1.055 33.464 32.500 -0.151 0.000 0.934 256 K HN 0.506 nan 8.250 nan 0.000 0.479 257 L N 0.474 121.596 121.223 -0.169 0.000 2.740 257 L HA 0.374 4.715 4.340 0.000 0.000 0.217 257 L C 1.421 178.014 176.870 -0.460 0.000 1.869 257 L CA -0.561 54.050 54.840 -0.381 0.000 2.863 257 L CB -0.287 41.444 42.059 -0.548 0.000 2.720 257 L HN 0.722 nan 8.230 nan 0.000 0.700 258 G N -0.941 107.326 108.800 -0.889 0.000 2.485 258 G HA2 0.061 4.021 3.960 0.000 0.000 0.260 258 G HA3 0.061 4.021 3.960 0.000 0.000 0.260 258 G C -1.011 173.930 174.900 0.068 0.000 1.459 258 G CA -0.254 44.653 45.100 -0.322 0.000 1.060 258 G HN 0.512 nan 8.290 nan 0.000 0.546 259 D N -1.405 119.141 120.400 0.242 0.000 2.506 259 D HA 0.090 4.730 4.640 0.000 0.000 0.234 259 D C 1.958 178.460 176.300 0.336 0.000 1.143 259 D CA 0.858 55.029 54.000 0.285 0.000 0.871 259 D CB 0.814 41.835 40.800 0.369 0.000 1.190 259 D HN 0.256 nan 8.370 nan 0.000 0.459 260 S N 2.917 118.740 115.700 0.204 0.000 2.447 260 S HA -0.198 4.272 4.470 0.000 0.000 0.233 260 S C 1.866 176.527 174.600 0.102 0.000 1.006 260 S CA 0.153 58.441 58.200 0.147 0.000 0.957 260 S CB -0.436 62.813 63.200 0.083 0.000 0.773 260 S HN 0.628 nan 8.310 nan 0.000 0.507 261 F N 1.577 121.484 119.950 -0.071 0.000 2.171 261 F HA -0.015 4.512 4.527 0.000 0.000 0.300 261 F C 1.653 177.208 175.800 -0.408 0.000 1.090 261 F CA 1.198 59.021 58.000 -0.294 0.000 1.293 261 F CB -0.197 38.503 39.000 -0.500 0.000 1.013 261 F HN 0.180 nan 8.300 nan 0.000 0.486 262 Y N -3.375 117.002 120.300 0.128 0.000 2.507 262 Y HA 0.083 4.633 4.550 0.000 0.000 0.263 262 Y C 0.942 176.642 175.900 -0.334 0.000 1.093 262 Y CA 0.522 58.559 58.100 -0.106 0.000 1.285 262 Y CB -0.235 38.200 38.460 -0.040 0.000 1.115 262 Y HN 0.005 nan 8.280 nan 0.000 0.533 263 Y N -0.872 119.494 120.300 0.109 0.000 2.527 263 Y HA 0.401 4.951 4.550 0.000 0.000 0.247 263 Y C 1.658 177.563 175.900 0.009 0.000 1.138 263 Y CA -0.214 57.917 58.100 0.051 0.000 1.228 263 Y CB 0.481 38.978 38.460 0.063 0.000 1.252 263 Y HN 0.102 nan 8.280 nan 0.000 0.531 264 G N 1.421 110.279 108.800 0.097 0.000 2.614 264 G HA2 -0.422 3.538 3.960 0.000 0.000 0.303 264 G HA3 -0.422 3.538 3.960 0.000 0.000 0.303 264 G C 0.991 175.938 174.900 0.080 0.000 1.270 264 G CA 0.781 45.913 45.100 0.053 0.000 0.988 264 G HN 0.392 nan 8.290 nan 0.000 0.551 265 K N 1.780 122.217 120.400 0.062 0.000 2.486 265 K HA 0.407 4.727 4.320 0.000 0.000 0.194 265 K C 1.329 177.959 176.600 0.049 0.000 1.033 265 K CA 0.942 57.257 56.287 0.046 0.000 1.004 265 K CB -0.101 32.451 32.500 0.086 0.000 0.798 265 K HN 1.764 nan 8.250 nan 0.000 0.495 266 G N 1.150 110.006 108.800 0.094 0.000 2.396 266 G HA2 -0.176 3.784 3.960 0.000 0.000 0.254 266 G HA3 -0.176 3.784 3.960 0.000 0.000 0.254 266 G C -1.697 173.264 174.900 0.102 0.000 1.248 266 G CA -0.836 44.322 45.100 0.097 0.000 1.033 266 G HN 0.071 nan 8.290 nan 0.000 0.502 267 L N 1.433 122.707 121.223 0.086 0.000 2.331 267 L HA 0.693 5.033 4.340 0.000 0.000 0.278 267 L C 1.194 178.102 176.870 0.063 0.000 1.106 267 L CA -0.498 54.384 54.840 0.070 0.000 0.824 267 L CB 0.503 42.596 42.059 0.056 0.000 1.142 267 L HN 0.903 nan 8.230 nan 0.000 0.443 268 I N 2.001 122.601 120.570 0.049 0.000 2.892 268 I HA 0.256 4.427 4.170 0.000 0.000 0.287 268 I C -0.082 176.050 176.117 0.025 0.000 1.205 268 I CA 0.140 61.464 61.300 0.041 0.000 1.409 268 I CB 0.320 38.343 38.000 0.039 0.000 1.367 268 I HN 0.768 nan 8.210 nan 0.000 0.597 269 N N 4.907 123.615 118.700 0.014 0.000 2.609 269 N HA 0.145 4.886 4.740 0.000 0.000 0.268 269 N C -0.138 175.359 175.510 -0.022 0.000 1.106 269 N CA -0.613 52.428 53.050 -0.015 0.000 0.823 269 N CB 1.797 40.265 38.487 -0.032 0.000 1.263 269 N HN 0.680 nan 8.380 nan 0.000 0.533 270 V N 3.566 123.470 119.914 -0.016 0.000 2.667 270 V HA -0.106 4.014 4.120 0.000 0.000 0.252 270 V C 2.164 178.252 176.094 -0.011 0.000 1.065 270 V CA 2.027 64.325 62.300 -0.004 0.000 1.083 270 V CB -0.304 31.522 31.823 0.004 0.000 0.692 270 V HN 0.785 nan 8.190 nan 0.000 0.468 271 Q N 0.127 119.904 119.800 -0.039 0.000 2.045 271 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 271 Q C 2.216 178.201 176.000 -0.026 0.000 0.991 271 Q CA 2.609 58.387 55.803 -0.042 0.000 0.851 271 Q CB -0.419 28.275 28.738 -0.073 0.000 0.911 271 Q HN 0.701 nan 8.270 nan 0.000 0.418 272 A N 0.600 123.383 122.820 -0.060 0.000 1.902 272 A HA -0.081 4.240 4.320 0.000 0.000 0.217 272 A C 2.289 179.922 177.584 0.080 0.000 1.181 272 A CA 1.651 53.678 52.037 -0.016 0.000 0.623 272 A CB -0.973 17.991 19.000 -0.061 0.000 0.818 272 A HN 0.590 nan 8.150 nan 0.000 0.443 273 A N -0.294 122.544 122.820 0.030 0.000 1.940 273 A HA 0.169 4.489 4.320 0.000 0.000 0.219 273 A C 2.221 179.932 177.584 0.211 0.000 1.176 273 A CA 1.916 53.957 52.037 0.006 0.000 0.631 273 A CB -0.711 18.280 19.000 -0.015 0.000 0.814 273 A HN 1.133 nan 8.150 nan 0.000 0.446 274 A N -1.375 121.545 122.820 0.166 0.000 2.307 274 A HA 0.259 4.579 4.320 0.000 0.000 0.218 274 A C 0.950 178.642 177.584 0.180 0.000 1.228 274 A CA -0.113 52.026 52.037 0.170 0.000 0.857 274 A CB -0.075 18.947 19.000 0.037 0.000 0.897 274 A HN 0.466 nan 8.150 nan 0.000 0.495 275 Q N -0.532 119.371 119.800 0.172 0.000 2.318 275 Q HA 0.177 4.518 4.340 0.000 0.000 0.222 275 Q C 0.649 176.633 176.000 -0.027 0.000 1.003 275 Q CA -0.362 55.450 55.803 0.014 0.000 0.936 275 Q CB 0.250 29.017 28.738 0.047 0.000 1.204 275 Q HN 0.551 nan 8.270 nan 0.000 0.524 276 H N 0.046 119.068 119.070 -0.080 0.000 2.326 276 H HA -0.034 4.522 4.556 0.000 0.000 0.301 276 H C 0.100 175.016 175.328 -0.686 0.000 1.081 276 H CA 1.172 57.016 56.048 -0.340 0.000 1.334 276 H CB 0.160 29.602 29.762 -0.533 0.000 1.385 276 H HN 0.492 nan 8.280 nan 0.000 0.504 277 H N -0.248 118.753 119.070 -0.114 0.000 2.476 277 H HA 0.310 4.866 4.556 0.000 0.000 0.328 277 H C -0.384 174.847 175.328 -0.162 0.000 1.073 277 H CA -0.393 55.553 56.048 -0.170 0.000 1.229 277 H CB 0.922 30.702 29.762 0.031 0.000 1.432 277 H HN 0.295 nan 8.280 nan 0.000 0.477 278 H N 3.075 122.241 119.070 0.161 0.000 2.469 278 H HA 0.316 4.872 4.556 0.000 0.000 0.342 278 H C -0.161 175.181 175.328 0.023 0.000 1.115 278 H CA -0.835 55.218 56.048 0.007 0.000 1.204 278 H CB 1.137 30.867 29.762 -0.053 0.000 1.492 278 H HN 0.728 nan 8.280 nan 0.000 0.499 279 H N 0.117 119.229 119.070 0.069 0.000 2.981 279 H HA 0.243 4.799 4.556 0.000 0.000 0.327 279 H C -1.026 174.228 175.328 -0.124 0.000 1.342 279 H CA -0.992 55.008 56.048 -0.080 0.000 1.123 279 H CB 0.900 30.625 29.762 -0.061 0.000 1.851 279 H HN 0.613 nan 8.280 nan 0.000 0.531 280 H N 1.036 120.183 119.070 0.127 0.000 2.629 280 H HA 0.225 4.781 4.556 0.000 0.000 0.357 280 H C 0.310 175.671 175.328 0.054 0.000 1.121 280 H CA 0.155 56.261 56.048 0.097 0.000 1.406 280 H CB 0.951 30.760 29.762 0.079 0.000 1.456 280 H HN 0.530 nan 8.280 nan 0.000 0.579 281 H N 0.000 119.185 119.070 0.191 0.000 2.539 281 H HA 0.000 4.556 4.556 0.000 0.000 0.296 281 H CA 0.000 56.138 56.048 0.149 0.000 1.023 281 H CB 0.000 29.816 29.762 0.091 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496