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 1smh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNAAAAKKGS EQESVKEFLA KAKEDFLKKW ENPAQNTAHL DQFERIKTLG DATA SEQUENCE TGSFGRVMLV KHMETGNHYA MKILDKQKVV KLKEIEHTLN EKRILQAVNF DATA SEQUENCE PFLVKLEFSF KDNSNLYMVM EYAPGGEMFS HLRRIGRFSE PHARFYAAQI DATA SEQUENCE VLTFEYLHSL DLIYRDLKPE NLMIDQQGYI QVTDFGLAKR VKGRTWXLCG DATA SEQUENCE TPEYLAPEII LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI DATA SEQUENCE VSGKVRFPSH FSSDLKDLLR NLLQVDLTKR FGNLKNGVND IKNHKWFATT DATA SEQUENCE DWIAIYQRKV EAPFIPKFKG PGDTSNFDDY EEEEIRVXIN EKCGKEFSEF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 N N 0.106 118.811 118.700 0.008 0.000 2.309 2 N HA 0.016 4.758 4.740 0.003 0.000 0.182 2 N C 2.312 177.828 175.510 0.009 0.000 1.018 2 N CA 1.618 54.673 53.050 0.008 0.000 0.876 2 N CB -0.187 38.304 38.487 0.006 0.000 0.972 2 N HN 0.604 nan 8.380 nan 0.000 0.434 3 A N 0.520 123.346 122.820 0.010 0.000 1.897 3 A HA 0.124 4.446 4.320 0.003 0.000 0.215 3 A C 2.278 179.871 177.584 0.015 0.000 1.181 3 A CA 1.587 53.631 52.037 0.011 0.000 0.620 3 A CB -0.828 18.178 19.000 0.010 0.000 0.821 3 A HN 0.268 nan 8.150 nan 0.000 0.443 4 A N -0.106 122.724 122.820 0.017 0.000 1.933 4 A HA 0.160 4.482 4.320 0.003 0.000 0.218 4 A C 2.435 180.033 177.584 0.023 0.000 1.175 4 A CA 2.027 54.078 52.037 0.024 0.000 0.628 4 A CB -0.839 18.177 19.000 0.026 0.000 0.814 4 A HN 0.989 nan 8.150 nan 0.000 0.444 5 A N -0.323 122.507 122.820 0.017 0.000 1.929 5 A HA 0.275 4.596 4.320 0.003 0.000 0.216 5 A C 2.468 180.060 177.584 0.013 0.000 1.176 5 A CA 1.716 53.761 52.037 0.014 0.000 0.628 5 A CB -0.877 18.129 19.000 0.010 0.000 0.816 5 A HN 0.962 nan 8.150 nan 0.000 0.444 6 A N 0.074 122.902 122.820 0.012 0.000 1.902 6 A HA -0.159 4.163 4.320 0.003 0.000 0.217 6 A C 2.105 179.698 177.584 0.014 0.000 1.181 6 A CA 2.060 54.104 52.037 0.011 0.000 0.623 6 A CB -0.461 18.545 19.000 0.011 0.000 0.818 6 A HN 0.536 nan 8.150 nan 0.000 0.443 7 K N -0.127 120.285 120.400 0.019 0.000 2.032 7 K HA -0.161 4.160 4.320 0.003 0.000 0.209 7 K C 2.105 178.721 176.600 0.027 0.000 1.048 7 K CA 1.824 58.125 56.287 0.024 0.000 0.927 7 K CB -0.168 32.350 32.500 0.030 0.000 0.712 7 K HN 0.405 nan 8.250 nan 0.000 0.441 8 K N -0.494 119.922 120.400 0.028 0.000 2.057 8 K HA -0.089 4.233 4.320 0.003 0.000 0.207 8 K C 2.178 178.783 176.600 0.009 0.000 1.049 8 K CA 1.325 57.627 56.287 0.024 0.000 0.931 8 K CB -0.357 32.157 32.500 0.024 0.000 0.714 8 K HN 0.382 nan 8.250 nan 0.000 0.440 9 G N 1.238 110.043 108.800 0.008 0.000 2.491 9 G HA2 -0.334 3.627 3.960 0.003 0.000 0.218 9 G HA3 -0.334 3.627 3.960 0.003 0.000 0.218 9 G C 1.585 176.487 174.900 0.004 0.000 1.180 9 G CA 1.648 46.750 45.100 0.003 0.000 0.774 9 G HN 0.463 nan 8.290 nan 0.000 0.562 10 S N 0.117 115.822 115.700 0.008 0.000 2.436 10 S HA 0.059 4.530 4.470 0.003 0.000 0.228 10 S C 1.943 176.548 174.600 0.008 0.000 1.014 10 S CA 1.355 59.561 58.200 0.009 0.000 0.950 10 S CB -0.118 63.089 63.200 0.011 0.000 0.784 10 S HN 0.576 nan 8.310 nan 0.000 0.504 11 E N 1.315 121.520 120.200 0.008 0.000 2.152 11 E HA -0.105 4.247 4.350 0.003 0.000 0.192 11 E C 2.382 178.976 176.600 -0.009 0.000 0.983 11 E CA 1.065 57.467 56.400 0.003 0.000 0.818 11 E CB -0.148 29.564 29.700 0.020 0.000 0.758 11 E HN 0.672 nan 8.360 nan 0.000 0.467 12 Q N 0.474 120.267 119.800 -0.011 0.000 2.046 12 Q HA -0.148 4.193 4.340 0.003 0.000 0.200 12 Q C 2.073 178.071 176.000 -0.003 0.000 0.975 12 Q CA 0.845 56.637 55.803 -0.019 0.000 0.836 12 Q CB 0.081 28.803 28.738 -0.026 0.000 0.896 12 Q HN 0.188 nan 8.270 nan 0.000 0.428 13 E N 0.351 120.553 120.200 0.003 0.000 2.118 13 E HA -0.188 4.164 4.350 0.003 0.000 0.195 13 E C 2.042 178.656 176.600 0.023 0.000 0.992 13 E CA 1.329 57.736 56.400 0.012 0.000 0.804 13 E CB -0.236 29.470 29.700 0.011 0.000 0.741 13 E HN 0.191 nan 8.360 nan 0.000 0.458 14 S N 0.152 115.863 115.700 0.019 0.000 2.406 14 S HA -0.062 4.410 4.470 0.003 0.000 0.228 14 S C 2.110 176.739 174.600 0.049 0.000 1.020 14 S CA 0.714 58.930 58.200 0.027 0.000 0.965 14 S CB 0.076 63.279 63.200 0.005 0.000 0.798 14 S HN 0.041 nan 8.310 nan 0.000 0.488 15 V N 1.400 121.331 119.914 0.028 0.000 2.453 15 V HA -0.004 4.118 4.120 0.003 0.000 0.247 15 V C 2.583 178.757 176.094 0.133 0.000 1.048 15 V CA 1.606 63.943 62.300 0.062 0.000 1.049 15 V CB -0.580 31.244 31.823 0.002 0.000 0.672 15 V HN 0.308 nan 8.190 nan 0.000 0.457 16 K N 0.334 120.778 120.400 0.074 0.000 2.057 16 K HA -0.179 4.143 4.320 0.003 0.000 0.207 16 K C 2.130 178.770 176.600 0.066 0.000 1.049 16 K CA 1.552 57.874 56.287 0.059 0.000 0.931 16 K CB -0.303 32.214 32.500 0.028 0.000 0.714 16 K HN 0.567 nan 8.250 nan 0.000 0.440 17 E N -1.007 119.240 120.200 0.078 0.000 2.046 17 E HA -0.143 4.208 4.350 0.003 0.000 0.190 17 E C 1.835 178.487 176.600 0.088 0.000 0.982 17 E CA 0.664 57.104 56.400 0.067 0.000 0.800 17 E CB -0.171 29.568 29.700 0.065 0.000 0.756 17 E HN 0.249 nan 8.360 nan 0.000 0.449 18 F N 1.411 121.364 119.950 0.005 0.000 2.120 18 F HA -0.235 4.294 4.527 0.003 0.000 0.300 18 F C 1.839 177.674 175.800 0.058 0.000 1.095 18 F CA 1.489 59.500 58.000 0.018 0.000 1.249 18 F CB -0.157 38.824 39.000 -0.031 0.000 0.995 18 F HN 0.012 nan 8.300 nan 0.000 0.480 19 L N -0.342 120.921 121.223 0.067 0.000 2.093 19 L HA -0.141 4.201 4.340 0.003 0.000 0.208 19 L C 2.785 179.594 176.870 -0.101 0.000 1.085 19 L CA 1.060 55.887 54.840 -0.022 0.000 0.755 19 L CB -1.078 41.031 42.059 0.083 0.000 0.904 19 L HN 0.267 nan 8.230 nan 0.000 0.435 20 A N -0.351 122.436 122.820 -0.055 0.000 1.930 20 A HA -0.196 4.126 4.320 0.003 0.000 0.217 20 A C 2.327 179.874 177.584 -0.062 0.000 1.175 20 A CA 1.401 53.410 52.037 -0.047 0.000 0.627 20 A CB -0.312 18.677 19.000 -0.018 0.000 0.815 20 A HN 0.130 nan 8.150 nan 0.000 0.443 21 K N 0.600 120.944 120.400 -0.092 0.000 2.057 21 K HA 0.023 4.345 4.320 0.003 0.000 0.206 21 K C 1.976 178.503 176.600 -0.121 0.000 1.050 21 K CA 1.639 57.869 56.287 -0.095 0.000 0.935 21 K CB -0.761 31.677 32.500 -0.103 0.000 0.715 21 K HN 0.338 nan 8.250 nan 0.000 0.439 22 A N 0.681 123.360 122.820 -0.234 0.000 1.968 22 A HA -0.093 4.228 4.320 0.003 0.000 0.217 22 A C 2.177 179.740 177.584 -0.035 0.000 1.169 22 A CA 1.624 53.564 52.037 -0.161 0.000 0.638 22 A CB -0.343 18.503 19.000 -0.257 0.000 0.812 22 A HN 0.388 nan 8.150 nan 0.000 0.446 23 K N 0.022 120.377 120.400 -0.075 0.000 2.057 23 K HA -0.139 4.183 4.320 0.003 0.000 0.206 23 K C 1.858 178.507 176.600 0.080 0.000 1.050 23 K CA 1.510 57.785 56.287 -0.020 0.000 0.935 23 K CB -0.152 32.309 32.500 -0.065 0.000 0.715 23 K HN 0.598 nan 8.250 nan 0.000 0.439 24 E N 0.475 120.697 120.200 0.038 0.000 2.085 24 E HA -0.204 4.147 4.350 0.003 0.000 0.194 24 E C 1.619 178.262 176.600 0.072 0.000 0.994 24 E CA 1.521 57.951 56.400 0.049 0.000 0.801 24 E CB -0.059 29.655 29.700 0.022 0.000 0.743 24 E HN 0.354 nan 8.360 nan 0.000 0.453 25 D N 0.187 120.634 120.400 0.078 0.000 2.097 25 D HA -0.155 4.487 4.640 0.003 0.000 0.195 25 D C 1.602 177.987 176.300 0.141 0.000 0.989 25 D CA 0.761 54.817 54.000 0.094 0.000 0.827 25 D CB -0.365 40.491 40.800 0.094 0.000 0.966 25 D HN 0.097 nan 8.370 nan 0.000 0.456 26 F N 1.106 121.078 119.950 0.035 0.000 2.102 26 F HA -0.102 4.427 4.527 0.003 0.000 0.298 26 F C 2.020 177.883 175.800 0.106 0.000 1.105 26 F CA 1.180 59.216 58.000 0.060 0.000 1.239 26 F CB -0.323 38.668 39.000 -0.014 0.000 0.991 26 F HN -0.104 nan 8.300 nan 0.000 0.474 27 L N 0.298 121.588 121.223 0.111 0.000 2.083 27 L HA -0.234 4.107 4.340 0.003 0.000 0.209 27 L C 2.488 179.366 176.870 0.014 0.000 1.083 27 L CA 1.460 56.328 54.840 0.047 0.000 0.752 27 L CB -0.676 41.460 42.059 0.128 0.000 0.899 27 L HN 0.146 nan 8.230 nan 0.000 0.433 28 K N 0.291 120.698 120.400 0.011 0.000 2.026 28 K HA -0.200 4.122 4.320 0.003 0.000 0.208 28 K C 2.123 178.699 176.600 -0.040 0.000 1.048 28 K CA 1.513 57.798 56.287 -0.002 0.000 0.929 28 K CB -0.080 32.427 32.500 0.010 0.000 0.713 28 K HN 0.293 nan 8.250 nan 0.000 0.439 29 K N -0.094 120.266 120.400 -0.067 0.000 2.167 29 K HA -0.118 4.204 4.320 0.003 0.000 0.203 29 K C 1.879 178.385 176.600 -0.156 0.000 1.052 29 K CA 0.848 57.079 56.287 -0.093 0.000 0.956 29 K CB -0.103 32.359 32.500 -0.063 0.000 0.735 29 K HN 0.360 nan 8.250 nan 0.000 0.451 30 W N 2.556 123.573 121.300 -0.472 0.000 2.358 30 W HA -0.172 4.490 4.660 0.003 0.000 0.303 30 W C 0.902 177.270 176.519 -0.252 0.000 1.208 30 W CA 1.563 58.600 57.345 -0.512 0.000 1.274 30 W CB 0.137 29.046 29.460 -0.918 0.000 1.138 30 W HN 0.116 nan 8.180 nan 0.000 0.515 31 E N -0.389 119.708 120.200 -0.171 0.000 2.299 31 E HA -0.136 4.216 4.350 0.003 0.000 0.193 31 E C 0.221 176.710 176.600 -0.184 0.000 0.998 31 E CA 0.421 56.715 56.400 -0.177 0.000 0.851 31 E CB -0.131 29.566 29.700 -0.004 0.000 0.795 31 E HN -0.044 nan 8.360 nan 0.000 0.492 32 N N 0.991 119.599 118.700 -0.154 0.000 2.791 32 N HA 0.170 4.912 4.740 0.003 0.000 0.265 32 N C -2.891 172.540 175.510 -0.132 0.000 1.580 32 N CA -2.066 50.908 53.050 -0.125 0.000 0.809 32 N CB 0.773 39.217 38.487 -0.072 0.000 1.178 32 N HN -0.213 nan 8.380 nan 0.000 0.499 33 P HA 0.133 nan 4.420 nan 0.000 0.266 33 P C -0.647 176.589 177.300 -0.106 0.000 1.195 33 P CA -0.230 62.772 63.100 -0.162 0.000 0.768 33 P CB 0.626 32.196 31.700 -0.218 0.000 0.838 34 A N 3.576 126.347 122.820 -0.082 0.000 2.477 34 A HA 0.215 4.537 4.320 0.003 0.000 0.246 34 A C 0.022 177.573 177.584 -0.055 0.000 1.078 34 A CA 0.253 52.263 52.037 -0.045 0.000 0.770 34 A CB -0.223 18.766 19.000 -0.019 0.000 1.011 34 A HN 0.569 nan 8.150 nan 0.000 0.494 35 Q N 0.652 120.446 119.800 -0.011 0.000 2.423 35 Q HA 0.393 4.735 4.340 0.003 0.000 0.278 35 Q C -0.413 175.639 176.000 0.087 0.000 1.097 35 Q CA -1.040 54.773 55.803 0.016 0.000 0.809 35 Q CB 1.606 30.360 28.738 0.026 0.000 1.391 35 Q HN 0.849 nan 8.270 nan 0.000 0.428 36 N N 0.350 119.145 118.700 0.159 0.000 2.725 36 N HA -0.165 4.577 4.740 0.003 0.000 0.251 36 N C -0.098 175.513 175.510 0.168 0.000 1.031 36 N CA 1.179 54.354 53.050 0.208 0.000 0.720 36 N CB -0.833 37.749 38.487 0.158 0.000 0.930 36 N HN 0.761 nan 8.380 nan 0.000 0.543 37 T N -3.119 111.563 114.554 0.213 0.000 3.163 37 T HA 0.679 5.031 4.350 0.003 0.000 0.252 37 T C 0.609 175.357 174.700 0.080 0.000 1.056 37 T CA 0.426 62.633 62.100 0.179 0.000 0.947 37 T CB 0.393 69.423 68.868 0.269 0.000 1.016 37 T HN 0.606 nan 8.240 nan 0.000 0.554 38 A N 0.129 122.964 122.820 0.025 0.000 2.506 38 A HA 0.697 5.019 4.320 0.003 0.000 0.305 38 A C -1.674 175.459 177.584 -0.751 0.000 1.166 38 A CA -0.928 50.919 52.037 -0.318 0.000 0.638 38 A CB 0.980 19.808 19.000 -0.288 0.000 1.336 38 A HN 0.443 nan 8.150 nan 0.000 0.493 39 H N -0.086 118.351 119.070 -1.055 0.000 2.996 39 H HA 0.364 4.922 4.556 0.003 0.000 0.368 39 H C -0.117 174.772 175.328 -0.732 0.000 1.185 39 H CA -0.472 54.926 56.048 -1.084 0.000 1.160 39 H CB 1.886 31.358 29.762 -0.484 0.000 1.820 39 H HN 0.561 nan 8.280 nan 0.000 0.547 40 L N 2.105 122.813 121.223 -0.857 0.000 2.079 40 L HA -0.169 4.173 4.340 0.003 0.000 0.210 40 L C 1.397 178.303 176.870 0.061 0.000 1.081 40 L CA 2.555 57.246 54.840 -0.248 0.000 0.752 40 L CB -0.489 41.333 42.059 -0.396 0.000 0.896 40 L HN 0.725 nan 8.230 nan 0.000 0.433 41 D N -1.504 118.986 120.400 0.150 0.000 2.378 41 D HA -0.204 4.438 4.640 0.003 0.000 0.227 41 D C 1.604 177.880 176.300 -0.041 0.000 1.012 41 D CA 0.560 54.619 54.000 0.098 0.000 0.905 41 D CB -0.306 40.559 40.800 0.110 0.000 0.895 41 D HN 0.452 nan 8.370 nan 0.000 0.532 42 Q N -0.867 118.842 119.800 -0.151 0.000 2.403 42 Q HA 0.178 4.519 4.340 0.003 0.000 0.203 42 Q C -0.603 174.951 176.000 -0.743 0.000 0.932 42 Q CA 0.165 55.655 55.803 -0.522 0.000 0.945 42 Q CB 0.110 28.377 28.738 -0.785 0.000 1.045 42 Q HN 0.294 nan 8.270 nan 0.000 0.511 43 F N 0.393 120.302 119.950 -0.068 0.000 2.547 43 F HA 0.245 4.773 4.527 0.003 0.000 0.316 43 F C -0.071 175.732 175.800 0.005 0.000 1.121 43 F CA -1.309 56.696 58.000 0.007 0.000 0.911 43 F CB 1.562 40.615 39.000 0.088 0.000 1.179 43 F HN -0.146 nan 8.300 nan 0.000 0.443 44 E N 3.834 124.133 120.200 0.165 0.000 2.223 44 E HA 0.305 4.657 4.350 0.003 0.000 0.282 44 E C -0.645 176.038 176.600 0.139 0.000 1.046 44 E CA -0.640 55.828 56.400 0.113 0.000 0.857 44 E CB 0.690 30.427 29.700 0.061 0.000 1.055 44 E HN 0.582 nan 8.360 nan 0.000 0.409 45 R N 4.630 125.197 120.500 0.113 0.000 2.216 45 R HA 0.227 4.568 4.340 0.003 0.000 0.332 45 R C 0.581 176.921 176.300 0.066 0.000 1.056 45 R CA -0.021 56.133 56.100 0.090 0.000 0.901 45 R CB 0.683 31.030 30.300 0.078 0.000 1.039 45 R HN 0.677 nan 8.270 nan 0.000 0.456 46 I N 1.553 122.156 120.570 0.054 0.000 2.685 46 I HA 0.042 4.214 4.170 0.003 0.000 0.251 46 I C 0.492 176.624 176.117 0.026 0.000 1.102 46 I CA 0.673 61.999 61.300 0.043 0.000 1.442 46 I CB 0.304 38.333 38.000 0.049 0.000 1.194 46 I HN 0.377 nan 8.210 nan 0.000 0.448 47 K N -0.038 120.362 120.400 0.000 0.000 2.557 47 K HA 0.287 4.609 4.320 0.003 0.000 0.257 47 K C -1.124 175.465 176.600 -0.019 0.000 0.933 47 K CA -0.444 55.845 56.287 0.003 0.000 0.820 47 K CB 1.749 34.247 32.500 -0.004 0.000 1.330 47 K HN -0.212 nan 8.250 nan 0.000 0.432 48 T N 4.733 119.300 114.554 0.021 0.000 2.814 48 T HA 0.213 4.565 4.350 0.003 0.000 0.297 48 T C 0.910 175.612 174.700 0.003 0.000 0.956 48 T CA -0.129 61.961 62.100 -0.016 0.000 1.123 48 T CB 0.304 69.177 68.868 0.008 0.000 0.902 48 T HN 0.481 nan 8.240 nan 0.000 0.528 49 L N 2.423 123.573 121.223 -0.122 0.000 2.693 49 L HA 0.440 4.782 4.340 0.003 0.000 0.235 49 L C 1.190 178.013 176.870 -0.078 0.000 1.127 49 L CA -0.315 54.465 54.840 -0.100 0.000 0.914 49 L CB 0.196 42.011 42.059 -0.406 0.000 1.193 49 L HN 0.781 nan 8.230 nan 0.000 0.502 50 G N -0.245 108.256 108.800 -0.499 0.000 2.377 50 G HA2 0.413 4.375 3.960 0.003 0.000 0.297 50 G HA3 0.413 4.375 3.960 0.003 0.000 0.297 50 G C -1.085 173.447 174.900 -0.614 0.000 1.547 50 G CA -0.112 44.585 45.100 -0.670 0.000 0.833 50 G HN -0.115 nan 8.290 nan 0.000 0.583 51 T N -1.872 112.370 114.554 -0.521 0.000 2.887 51 T HA 0.964 5.316 4.350 0.003 0.000 0.292 51 T C 0.306 174.916 174.700 -0.150 0.000 1.087 51 T CA 0.002 61.943 62.100 -0.265 0.000 1.009 51 T CB 2.159 70.913 68.868 -0.191 0.000 1.203 51 T HN 2.095 nan 8.240 nan 0.000 0.518 52 G N -0.317 108.408 108.800 -0.126 0.000 2.682 52 G HA2 0.493 4.455 3.960 0.003 0.000 0.303 52 G HA3 0.493 4.455 3.960 0.003 0.000 0.303 52 G C 0.451 175.232 174.900 -0.199 0.000 1.341 52 G CA -0.234 44.780 45.100 -0.143 0.000 0.784 52 G HN 0.637 nan 8.290 nan 0.000 0.497 53 S N -0.752 114.728 115.700 -0.366 0.000 2.399 53 S HA -0.020 4.451 4.470 0.003 0.000 0.231 53 S C 1.136 175.449 174.600 -0.478 0.000 1.022 53 S CA 1.553 59.420 58.200 -0.555 0.000 0.983 53 S CB -0.281 62.348 63.200 -0.952 0.000 0.803 53 S HN 0.393 nan 8.310 nan 0.000 0.480 54 F N 0.266 120.198 119.950 -0.030 0.000 2.683 54 F HA 0.552 5.080 4.527 0.003 0.000 0.306 54 F C 1.128 176.875 175.800 -0.088 0.000 1.102 54 F CA -0.263 57.706 58.000 -0.052 0.000 1.244 54 F CB 0.379 39.348 39.000 -0.052 0.000 1.029 54 F HN 0.237 nan 8.300 nan 0.000 0.545 55 G N 0.702 109.515 108.800 0.022 0.000 2.452 55 G HA2 0.459 4.421 3.960 0.003 0.000 0.224 55 G HA3 0.459 4.421 3.960 0.003 0.000 0.224 55 G C -1.482 173.377 174.900 -0.069 0.000 1.208 55 G CA -0.802 44.278 45.100 -0.033 0.000 0.946 55 G HN 0.191 nan 8.290 nan 0.000 0.481 56 R N -1.558 118.893 120.500 -0.082 0.000 2.712 56 R HA 0.668 5.010 4.340 0.003 0.000 0.272 56 R C -2.090 174.156 176.300 -0.090 0.000 1.032 56 R CA -0.734 55.300 56.100 -0.110 0.000 0.874 56 R CB 1.323 31.554 30.300 -0.116 0.000 1.256 56 R HN 0.748 nan 8.270 nan 0.000 0.468 57 V N 2.467 122.317 119.914 -0.106 0.000 2.417 57 V HA 0.496 4.617 4.120 0.003 0.000 0.291 57 V C -0.019 176.022 176.094 -0.088 0.000 1.024 57 V CA -0.608 61.653 62.300 -0.066 0.000 0.861 57 V CB 1.552 33.360 31.823 -0.025 0.000 0.985 57 V HN 0.625 nan 8.190 nan 0.000 0.436 58 M N 4.840 124.405 119.600 -0.059 0.000 2.456 58 M HA 0.500 4.981 4.480 0.003 0.000 0.324 58 M C -0.664 175.587 176.300 -0.082 0.000 1.124 58 M CA -0.674 54.587 55.300 -0.066 0.000 0.959 58 M CB 2.333 34.918 32.600 -0.025 0.000 1.692 58 M HN 0.412 nan 8.290 nan 0.000 0.444 59 L N 4.310 125.440 121.223 -0.155 0.000 2.455 59 L HA 0.417 4.758 4.340 0.003 0.000 0.272 59 L C -0.660 176.182 176.870 -0.047 0.000 1.174 59 L CA -0.123 54.585 54.840 -0.220 0.000 0.869 59 L CB 0.553 42.405 42.059 -0.345 0.000 1.130 59 L HN 0.690 nan 8.230 nan 0.000 0.474 60 V N 2.487 122.428 119.914 0.044 0.000 3.102 60 V HA 0.611 4.732 4.120 0.003 0.000 0.312 60 V C -0.920 175.302 176.094 0.213 0.000 1.135 60 V CA -1.143 61.248 62.300 0.152 0.000 1.022 60 V CB 2.069 33.998 31.823 0.175 0.000 1.056 60 V HN 0.814 nan 8.190 nan 0.000 0.436 61 K N 1.148 121.664 120.400 0.194 0.000 2.358 61 K HA 0.457 4.779 4.320 0.003 0.000 0.260 61 K C -0.966 175.775 176.600 0.235 0.000 0.956 61 K CA -0.677 55.638 56.287 0.046 0.000 0.834 61 K CB 1.054 33.447 32.500 -0.178 0.000 1.102 61 K HN 1.066 nan 8.250 nan 0.000 0.431 62 H N 5.428 124.625 119.070 0.211 0.000 3.086 62 H HA 0.039 4.597 4.556 0.003 0.000 0.265 62 H C 1.038 176.302 175.328 -0.107 0.000 1.092 62 H CA -0.024 56.026 56.048 0.003 0.000 1.487 62 H CB 0.640 30.569 29.762 0.279 0.000 1.514 62 H HN 0.651 nan 8.280 nan 0.000 0.497 63 M N 3.215 122.589 119.600 -0.377 0.000 2.202 63 M HA -0.144 4.338 4.480 0.003 0.000 0.262 63 M C 1.963 178.117 176.300 -0.244 0.000 1.063 63 M CA 1.356 56.503 55.300 -0.255 0.000 1.097 63 M CB -0.620 31.839 32.600 -0.234 0.000 1.382 63 M HN 0.757 nan 8.290 nan 0.000 0.413 64 E N -0.401 119.563 120.200 -0.394 0.000 2.107 64 E HA -0.118 4.233 4.350 0.003 0.000 0.191 64 E C 1.699 178.280 176.600 -0.032 0.000 0.982 64 E CA 1.690 57.961 56.400 -0.216 0.000 0.809 64 E CB 0.248 29.791 29.700 -0.262 0.000 0.756 64 E HN 0.599 nan 8.360 nan 0.000 0.459 65 T N -4.393 110.226 114.554 0.109 0.000 3.014 65 T HA 0.259 4.611 4.350 0.003 0.000 0.250 65 T C 1.551 176.299 174.700 0.079 0.000 1.060 65 T CA 0.416 62.605 62.100 0.148 0.000 1.040 65 T CB 0.665 69.691 68.868 0.262 0.000 0.971 65 T HN 0.252 nan 8.240 nan 0.000 0.497 66 G N 2.068 110.892 108.800 0.040 0.000 2.168 66 G HA2 -0.265 3.697 3.960 0.003 0.000 0.263 66 G HA3 -0.265 3.697 3.960 0.003 0.000 0.263 66 G C -0.048 174.801 174.900 -0.085 0.000 0.977 66 G CA 0.003 45.087 45.100 -0.026 0.000 0.659 66 G HN 0.613 nan 8.290 nan 0.000 0.533 67 N N 0.879 119.568 118.700 -0.018 0.000 2.508 67 N HA 0.277 5.019 4.740 0.003 0.000 0.264 67 N C 0.125 175.437 175.510 -0.329 0.000 1.216 67 N CA 0.131 53.088 53.050 -0.154 0.000 0.943 67 N CB 0.281 38.632 38.487 -0.227 0.000 1.113 67 N HN 0.357 nan 8.380 nan 0.000 0.447 68 H N 1.510 120.456 119.070 -0.207 0.000 2.487 68 H HA 0.304 4.861 4.556 0.003 0.000 0.333 68 H C -0.516 174.614 175.328 -0.329 0.000 1.114 68 H CA 0.211 56.169 56.048 -0.150 0.000 1.310 68 H CB 0.745 30.464 29.762 -0.072 0.000 1.462 68 H HN 0.467 nan 8.280 nan 0.000 0.516 69 Y N -0.605 119.826 120.300 0.219 0.000 2.609 69 Y HA 0.464 5.016 4.550 0.003 0.000 0.342 69 Y C -0.199 175.754 175.900 0.087 0.000 1.058 69 Y CA -1.117 57.102 58.100 0.198 0.000 1.055 69 Y CB 1.503 40.092 38.460 0.215 0.000 1.292 69 Y HN 0.666 nan 8.280 nan 0.000 0.476 70 A N 2.427 125.433 122.820 0.310 0.000 2.260 70 A HA 0.668 4.989 4.320 0.003 0.000 0.314 70 A C -0.826 176.828 177.584 0.116 0.000 1.257 70 A CA -0.585 51.553 52.037 0.168 0.000 0.871 70 A CB 0.301 19.439 19.000 0.231 0.000 1.166 70 A HN 0.778 nan 8.150 nan 0.000 0.522 71 M N 3.684 123.306 119.600 0.038 0.000 2.114 71 M HA 0.367 4.848 4.480 0.003 0.000 0.332 71 M C -0.386 175.912 176.300 -0.004 0.000 1.014 71 M CA -0.416 54.876 55.300 -0.012 0.000 0.956 71 M CB 0.839 33.393 32.600 -0.077 0.000 1.551 71 M HN 0.680 nan 8.290 nan 0.000 0.427 72 K N 5.680 126.078 120.400 -0.004 0.000 2.258 72 K HA 0.502 4.824 4.320 0.003 0.000 0.284 72 K C -1.548 174.993 176.600 -0.099 0.000 1.051 72 K CA -0.300 55.971 56.287 -0.026 0.000 0.923 72 K CB 0.673 33.179 32.500 0.011 0.000 1.046 72 K HN 0.749 nan 8.250 nan 0.000 0.474 73 I N 6.257 126.741 120.570 -0.143 0.000 2.418 73 I HA 0.285 4.456 4.170 0.003 0.000 0.287 73 I C -0.732 175.214 176.117 -0.286 0.000 1.008 73 I CA -0.681 60.431 61.300 -0.314 0.000 1.104 73 I CB 1.358 39.234 38.000 -0.206 0.000 1.264 73 I HN 0.384 nan 8.210 nan 0.000 0.438 74 L N 4.791 125.776 121.223 -0.397 0.000 2.346 74 L HA 0.493 4.835 4.340 0.003 0.000 0.276 74 L C -0.474 176.174 176.870 -0.370 0.000 1.006 74 L CA -0.771 53.902 54.840 -0.279 0.000 0.817 74 L CB 1.863 43.778 42.059 -0.241 0.000 1.272 74 L HN 0.515 nan 8.230 nan 0.000 0.421 75 D N 2.686 122.951 120.400 -0.225 0.000 2.380 75 D HA 0.108 4.749 4.640 0.003 0.000 0.230 75 D C 0.838 176.976 176.300 -0.271 0.000 1.154 75 D CA -0.151 53.716 54.000 -0.221 0.000 0.859 75 D CB 1.168 41.910 40.800 -0.096 0.000 1.045 75 D HN 0.439 nan 8.370 nan 0.000 0.495 76 K N 2.303 122.467 120.400 -0.394 0.000 2.089 76 K HA -0.240 4.082 4.320 0.003 0.000 0.210 76 K C 1.763 178.288 176.600 -0.125 0.000 1.048 76 K CA 1.441 57.463 56.287 -0.441 0.000 0.926 76 K CB 0.161 32.364 32.500 -0.496 0.000 0.714 76 K HN 0.571 nan 8.250 nan 0.000 0.448 77 Q N 0.556 120.302 119.800 -0.089 0.000 2.119 77 Q HA -0.144 4.198 4.340 0.003 0.000 0.201 77 Q C 2.017 177.994 176.000 -0.038 0.000 0.972 77 Q CA 1.300 57.084 55.803 -0.032 0.000 0.847 77 Q CB -0.004 28.720 28.738 -0.022 0.000 0.903 77 Q HN 0.256 nan 8.270 nan 0.000 0.433 78 K N -0.098 120.273 120.400 -0.048 0.000 2.097 78 K HA -0.131 4.191 4.320 0.003 0.000 0.206 78 K C 2.055 178.544 176.600 -0.185 0.000 1.049 78 K CA 1.114 57.404 56.287 0.005 0.000 0.933 78 K CB 0.008 32.596 32.500 0.147 0.000 0.717 78 K HN 0.005 nan 8.250 nan 0.000 0.442 79 V N 0.643 120.295 119.914 -0.438 0.000 2.223 79 V HA -0.268 3.853 4.120 0.003 0.000 0.244 79 V C 2.227 178.141 176.094 -0.299 0.000 1.045 79 V CA 1.750 63.606 62.300 -0.738 0.000 1.000 79 V CB -0.470 31.108 31.823 -0.409 0.000 0.635 79 V HN 0.082 nan 8.190 nan 0.000 0.445 80 V N -0.074 119.789 119.914 -0.085 0.000 2.277 80 V HA -0.405 3.717 4.120 0.003 0.000 0.253 80 V C 2.437 178.497 176.094 -0.056 0.000 1.067 80 V CA 2.654 64.916 62.300 -0.063 0.000 1.047 80 V CB -0.834 30.978 31.823 -0.019 0.000 0.649 80 V HN 0.545 nan 8.190 nan 0.000 0.447 81 K N -0.525 119.854 120.400 -0.036 0.000 2.063 81 K HA -0.158 4.164 4.320 0.003 0.000 0.208 81 K C 1.778 178.392 176.600 0.024 0.000 1.048 81 K CA 1.664 57.952 56.287 0.001 0.000 0.928 81 K CB -0.170 32.344 32.500 0.023 0.000 0.713 81 K HN 0.387 nan 8.250 nan 0.000 0.442 82 L N 1.051 122.301 121.223 0.045 0.000 2.611 82 L HA 0.089 4.431 4.340 0.003 0.000 0.229 82 L C -0.219 176.693 176.870 0.070 0.000 1.137 82 L CA 0.255 55.167 54.840 0.119 0.000 0.901 82 L CB 0.135 42.397 42.059 0.337 0.000 1.098 82 L HN 0.111 nan 8.230 nan 0.000 0.456 83 K N 0.606 120.998 120.400 -0.013 0.000 3.239 83 K HA -0.197 4.125 4.320 0.003 0.000 0.270 83 K C -0.109 176.461 176.600 -0.051 0.000 1.049 83 K CA 0.433 56.696 56.287 -0.039 0.000 0.769 83 K CB -1.487 31.001 32.500 -0.020 0.000 1.305 83 K HN 0.421 nan 8.250 nan 0.000 0.469 84 E N -0.127 120.024 120.200 -0.082 0.000 2.968 84 E HA 0.143 4.494 4.350 0.003 0.000 0.202 84 E C 1.197 177.774 176.600 -0.039 0.000 0.979 84 E CA -0.120 56.257 56.400 -0.037 0.000 1.192 84 E CB 0.276 30.045 29.700 0.116 0.000 1.059 84 E HN 0.325 nan 8.360 nan 0.000 0.470 85 I N 0.732 121.249 120.570 -0.089 0.000 2.142 85 I HA -0.287 3.885 4.170 0.003 0.000 0.240 85 I C 2.501 178.615 176.117 -0.005 0.000 1.078 85 I CA 1.331 62.575 61.300 -0.094 0.000 1.343 85 I CB -0.005 37.818 38.000 -0.294 0.000 1.046 85 I HN 0.079 nan 8.210 nan 0.000 0.405 86 E N 0.707 120.882 120.200 -0.042 0.000 2.085 86 E HA -0.252 4.100 4.350 0.003 0.000 0.194 86 E C 2.073 178.770 176.600 0.162 0.000 0.994 86 E CA 1.778 58.190 56.400 0.019 0.000 0.801 86 E CB -0.233 29.442 29.700 -0.043 0.000 0.743 86 E HN 0.545 nan 8.360 nan 0.000 0.453 87 H N -1.524 117.614 119.070 0.113 0.000 2.387 87 H HA -0.083 4.474 4.556 0.003 0.000 0.299 87 H C 2.140 177.579 175.328 0.184 0.000 1.090 87 H CA 1.528 57.665 56.048 0.148 0.000 1.332 87 H CB 0.044 29.896 29.762 0.150 0.000 1.386 87 H HN 0.353 nan 8.280 nan 0.000 0.516 88 T N -0.854 113.887 114.554 0.311 0.000 2.942 88 T HA -0.044 4.308 4.350 0.003 0.000 0.265 88 T C 2.028 176.930 174.700 0.336 0.000 1.062 88 T CA 0.447 62.727 62.100 0.299 0.000 1.139 88 T CB -0.346 68.668 68.868 0.244 0.000 0.883 88 T HN 0.214 nan 8.240 nan 0.000 0.468 89 L N 0.997 122.402 121.223 0.304 0.000 2.056 89 L HA -0.037 4.305 4.340 0.003 0.000 0.207 89 L C 2.856 179.852 176.870 0.211 0.000 1.078 89 L CA 1.123 56.126 54.840 0.271 0.000 0.749 89 L CB -0.732 41.432 42.059 0.174 0.000 0.901 89 L HN 0.250 nan 8.230 nan 0.000 0.433 90 N N 0.177 119.022 118.700 0.242 0.000 2.061 90 N HA -0.257 4.485 4.740 0.003 0.000 0.193 90 N C 1.723 177.410 175.510 0.296 0.000 1.030 90 N CA 1.521 54.744 53.050 0.288 0.000 0.856 90 N CB -0.236 38.439 38.487 0.313 0.000 1.023 90 N HN 0.404 nan 8.380 nan 0.000 0.424 91 E N 0.922 121.294 120.200 0.287 0.000 2.023 91 E HA -0.210 4.142 4.350 0.003 0.000 0.196 91 E C 1.911 178.642 176.600 0.217 0.000 1.003 91 E CA 1.134 57.712 56.400 0.297 0.000 0.809 91 E CB 0.020 29.894 29.700 0.290 0.000 0.755 91 E HN 0.120 nan 8.360 nan 0.000 0.449 92 K N 1.097 121.601 120.400 0.172 0.000 2.026 92 K HA -0.208 4.114 4.320 0.003 0.000 0.208 92 K C 2.308 178.886 176.600 -0.037 0.000 1.048 92 K CA 1.446 57.736 56.287 0.005 0.000 0.929 92 K CB -0.340 32.028 32.500 -0.220 0.000 0.713 92 K HN 0.056 nan 8.250 nan 0.000 0.439 93 R N 0.458 120.958 120.500 -0.001 0.000 2.105 93 R HA -0.080 4.261 4.340 0.003 0.000 0.239 93 R C 2.447 178.844 176.300 0.161 0.000 1.135 93 R CA 1.522 57.604 56.100 -0.031 0.000 0.967 93 R CB -0.193 30.017 30.300 -0.149 0.000 0.861 93 R HN 0.254 nan 8.270 nan 0.000 0.442 94 I N 0.381 121.138 120.570 0.312 0.000 2.233 94 I HA -0.280 3.891 4.170 0.003 0.000 0.243 94 I C 2.208 178.426 176.117 0.169 0.000 1.093 94 I CA 1.029 62.562 61.300 0.389 0.000 1.380 94 I CB -0.203 38.025 38.000 0.380 0.000 1.067 94 I HN 0.218 nan 8.210 nan 0.000 0.413 95 L N 0.660 121.898 121.223 0.026 0.000 2.083 95 L HA -0.240 4.102 4.340 0.003 0.000 0.209 95 L C 2.643 179.504 176.870 -0.014 0.000 1.083 95 L CA 1.389 56.181 54.840 -0.079 0.000 0.752 95 L CB -0.474 41.543 42.059 -0.070 0.000 0.899 95 L HN 0.414 nan 8.230 nan 0.000 0.433 96 Q N -0.510 119.287 119.800 -0.004 0.000 2.378 96 Q HA -0.038 4.304 4.340 0.003 0.000 0.205 96 Q C 1.670 177.681 176.000 0.018 0.000 0.954 96 Q CA 1.407 57.198 55.803 -0.020 0.000 0.901 96 Q CB -0.231 28.462 28.738 -0.074 0.000 0.981 96 Q HN 0.313 nan 8.270 nan 0.000 0.483 97 A N 0.542 123.410 122.820 0.080 0.000 2.140 97 A HA 0.372 4.694 4.320 0.003 0.000 0.209 97 A C 0.845 178.621 177.584 0.319 0.000 1.181 97 A CA 0.269 52.369 52.037 0.104 0.000 0.824 97 A CB 0.084 19.042 19.000 -0.070 0.000 0.879 97 A HN 0.310 nan 8.150 nan 0.000 0.480 98 V N -1.536 118.576 119.914 0.331 0.000 3.036 98 V HA 0.591 4.712 4.120 0.003 0.000 0.308 98 V C -0.337 175.909 176.094 0.254 0.000 1.070 98 V CA -0.908 61.629 62.300 0.395 0.000 1.056 98 V CB 1.387 33.388 31.823 0.297 0.000 1.084 98 V HN 0.335 nan 8.190 nan 0.000 0.471 99 N N 0.993 119.859 118.700 0.277 0.000 2.752 99 N HA 0.416 5.158 4.740 0.003 0.000 0.268 99 N C -2.146 173.393 175.510 0.048 0.000 1.190 99 N CA -0.169 52.960 53.050 0.132 0.000 0.897 99 N CB 1.801 40.366 38.487 0.130 0.000 1.515 99 N HN 0.807 nan 8.380 nan 0.000 0.567 100 F N 3.926 123.714 119.950 -0.269 0.000 2.688 100 F HA 0.486 5.015 4.527 0.003 0.000 0.308 100 F C -1.884 173.676 175.800 -0.400 0.000 1.117 100 F CA -1.435 56.312 58.000 -0.422 0.000 0.976 100 F CB 1.846 40.396 39.000 -0.750 0.000 1.291 100 F HN 0.197 nan 8.300 nan 0.000 0.439 101 P HA -0.081 nan 4.420 nan 0.000 0.219 101 P C 0.300 177.106 177.300 -0.823 0.000 1.146 101 P CA 1.514 63.931 63.100 -1.137 0.000 0.808 101 P CB -0.016 30.546 31.700 -1.896 0.000 0.779 102 F N -1.463 118.476 119.950 -0.019 0.000 2.750 102 F HA 0.309 4.838 4.527 0.003 0.000 0.297 102 F C 0.681 176.578 175.800 0.162 0.000 1.138 102 F CA -0.638 57.425 58.000 0.105 0.000 1.346 102 F CB -0.586 38.498 39.000 0.140 0.000 0.965 102 F HN -0.215 nan 8.300 nan 0.000 0.514 103 L N 0.771 122.127 121.223 0.220 0.000 2.342 103 L HA 0.576 4.917 4.340 0.003 0.000 0.271 103 L C 0.172 177.129 176.870 0.145 0.000 1.008 103 L CA -1.567 53.401 54.840 0.213 0.000 0.818 103 L CB 2.114 44.272 42.059 0.165 0.000 1.296 103 L HN -0.097 nan 8.230 nan 0.000 0.427 104 V N -0.099 119.918 119.914 0.171 0.000 3.178 104 V HA 0.142 4.264 4.120 0.003 0.000 0.306 104 V C -0.132 176.000 176.094 0.063 0.000 1.107 104 V CA -0.363 62.015 62.300 0.131 0.000 1.195 104 V CB 0.260 32.184 31.823 0.168 0.000 0.993 104 V HN 0.660 nan 8.190 nan 0.000 0.493 105 K N 3.079 123.514 120.400 0.058 0.000 2.425 105 K HA 0.589 4.910 4.320 0.003 0.000 0.259 105 K C -0.909 175.694 176.600 0.004 0.000 0.978 105 K CA -0.597 55.702 56.287 0.020 0.000 0.883 105 K CB 1.187 33.701 32.500 0.022 0.000 1.110 105 K HN 0.784 nan 8.250 nan 0.000 0.436 106 L N 3.834 125.041 121.223 -0.026 0.000 2.315 106 L HA 0.208 4.550 4.340 0.003 0.000 0.283 106 L C 0.760 177.544 176.870 -0.143 0.000 1.089 106 L CA 0.856 55.662 54.840 -0.057 0.000 0.833 106 L CB 0.572 42.605 42.059 -0.043 0.000 1.170 106 L HN 0.670 nan 8.230 nan 0.000 0.442 107 E N 4.344 124.373 120.200 -0.285 0.000 2.099 107 E HA 0.130 4.482 4.350 0.003 0.000 0.191 107 E C -0.510 175.642 176.600 -0.746 0.000 0.962 107 E CA 0.896 56.910 56.400 -0.644 0.000 0.826 107 E CB 0.247 29.326 29.700 -1.037 0.000 0.788 107 E HN 0.473 nan 8.360 nan 0.000 0.461 108 F N -0.071 119.863 119.950 -0.027 0.000 2.599 108 F HA 0.392 4.921 4.527 0.003 0.000 0.311 108 F C -0.016 175.840 175.800 0.094 0.000 1.076 108 F CA -1.250 56.789 58.000 0.066 0.000 0.937 108 F CB 1.843 40.935 39.000 0.155 0.000 1.282 108 F HN -0.266 nan 8.300 nan 0.000 0.460 109 S N 1.344 117.259 115.700 0.357 0.000 2.556 109 S HA 0.944 5.416 4.470 0.003 0.000 0.271 109 S C -1.353 173.503 174.600 0.427 0.000 1.135 109 S CA -0.669 57.673 58.200 0.236 0.000 0.858 109 S CB 2.344 65.537 63.200 -0.012 0.000 1.114 109 S HN 0.927 nan 8.310 nan 0.000 0.468 110 F N -1.267 118.908 119.950 0.376 0.000 2.926 110 F HA 0.839 5.368 4.527 0.003 0.000 0.321 110 F C -1.511 174.548 175.800 0.433 0.000 1.168 110 F CA -1.098 57.104 58.000 0.337 0.000 0.890 110 F CB 0.896 39.997 39.000 0.168 0.000 1.357 110 F HN 0.919 nan 8.300 nan 0.000 0.468 111 K N -0.220 120.460 120.400 0.466 0.000 2.536 111 K HA 0.771 5.093 4.320 0.003 0.000 0.269 111 K C -2.197 174.577 176.600 0.291 0.000 0.965 111 K CA -0.714 55.724 56.287 0.252 0.000 0.860 111 K CB 3.038 35.563 32.500 0.042 0.000 1.423 111 K HN 0.810 nan 8.250 nan 0.000 0.438 112 D N -0.603 119.926 120.400 0.215 0.000 2.904 112 D HA 0.144 4.786 4.640 0.003 0.000 0.290 112 D C 0.104 176.447 176.300 0.071 0.000 1.180 112 D CA -0.693 53.400 54.000 0.154 0.000 1.065 112 D CB 0.112 41.005 40.800 0.155 0.000 1.386 112 D HN 0.631 nan 8.370 nan 0.000 0.599 113 N N -1.027 117.710 118.700 0.062 0.000 2.223 113 N HA -0.081 4.661 4.740 0.003 0.000 0.185 113 N C 1.017 176.521 175.510 -0.009 0.000 1.016 113 N CA 1.023 54.091 53.050 0.031 0.000 0.863 113 N CB 0.061 38.570 38.487 0.036 0.000 0.983 113 N HN 0.184 nan 8.380 nan 0.000 0.429 114 S N -0.640 115.047 115.700 -0.022 0.000 2.545 114 S HA 0.189 4.661 4.470 0.003 0.000 0.232 114 S C 0.047 174.534 174.600 -0.189 0.000 1.070 114 S CA -0.141 58.015 58.200 -0.073 0.000 0.923 114 S CB 0.419 63.599 63.200 -0.033 0.000 0.806 114 S HN 0.256 nan 8.310 nan 0.000 0.506 115 N N 0.524 119.085 118.700 -0.231 0.000 2.405 115 N HA 0.501 5.243 4.740 0.003 0.000 0.285 115 N C -1.441 173.648 175.510 -0.702 0.000 1.262 115 N CA -0.476 52.262 53.050 -0.520 0.000 0.773 115 N CB 1.406 39.480 38.487 -0.689 0.000 1.490 115 N HN 0.064 nan 8.380 nan 0.000 0.486 116 L N 0.937 121.588 121.223 -0.952 0.000 2.331 116 L HA 0.540 4.882 4.340 0.003 0.000 0.275 116 L C -1.149 175.119 176.870 -1.003 0.000 1.022 116 L CA -0.753 53.472 54.840 -1.025 0.000 0.812 116 L CB 0.724 41.986 42.059 -1.329 0.000 1.257 116 L HN 0.439 nan 8.230 nan 0.000 0.435 117 Y N 1.972 121.980 120.300 -0.488 0.000 2.421 117 Y HA 0.586 5.137 4.550 0.003 0.000 0.339 117 Y C -0.298 175.413 175.900 -0.316 0.000 0.996 117 Y CA -0.628 57.136 58.100 -0.559 0.000 1.046 117 Y CB 2.149 39.824 38.460 -1.307 0.000 1.226 117 Y HN 0.405 nan 8.280 nan 0.000 0.445 118 M N 3.969 123.549 119.600 -0.032 0.000 2.142 118 M HA 0.514 4.996 4.480 0.003 0.000 0.299 118 M C -1.507 174.797 176.300 0.006 0.000 0.960 118 M CA -0.804 54.513 55.300 0.029 0.000 0.920 118 M CB 1.872 34.523 32.600 0.084 0.000 1.541 118 M HN 0.332 nan 8.290 nan 0.000 0.429 119 V N 5.140 125.066 119.914 0.020 0.000 2.350 119 V HA 0.547 4.668 4.120 0.003 0.000 0.276 119 V C -0.133 175.938 176.094 -0.040 0.000 1.028 119 V CA -0.250 62.042 62.300 -0.014 0.000 0.860 119 V CB 1.219 33.055 31.823 0.021 0.000 0.990 119 V HN 0.896 nan 8.190 nan 0.000 0.453 120 M N 2.533 122.171 119.600 0.063 0.000 2.690 120 M HA 0.509 4.990 4.480 0.003 0.000 0.302 120 M C -0.075 176.391 176.300 0.278 0.000 1.234 120 M CA -0.666 54.699 55.300 0.107 0.000 0.853 120 M CB 2.211 34.880 32.600 0.115 0.000 1.748 120 M HN 0.655 nan 8.290 nan 0.000 0.469 121 E N 1.121 121.470 120.200 0.248 0.000 2.452 121 E HA -0.062 4.290 4.350 0.003 0.000 0.261 121 E C -1.535 175.247 176.600 0.302 0.000 0.987 121 E CA -0.078 56.496 56.400 0.289 0.000 0.926 121 E CB 0.613 30.413 29.700 0.166 0.000 0.934 121 E HN 0.488 nan 8.360 nan 0.000 0.452 122 Y N 3.507 123.901 120.300 0.157 0.000 2.402 122 Y HA 0.343 4.895 4.550 0.003 0.000 0.333 122 Y C -0.630 175.358 175.900 0.148 0.000 1.076 122 Y CA -0.928 57.257 58.100 0.141 0.000 1.299 122 Y CB 0.722 39.250 38.460 0.113 0.000 1.197 122 Y HN 0.489 nan 8.280 nan 0.000 0.517 123 A N 9.652 132.387 122.820 -0.142 0.000 2.316 123 A HA 0.447 4.769 4.320 0.003 0.000 0.324 123 A C -2.155 175.224 177.584 -0.342 0.000 1.375 123 A CA -1.516 50.423 52.037 -0.164 0.000 0.882 123 A CB 0.369 19.408 19.000 0.065 0.000 1.152 123 A HN 0.669 nan 8.150 nan 0.000 0.512 124 P HA 0.031 nan 4.420 nan 0.000 0.249 124 P C 1.208 178.520 177.300 0.020 0.000 1.229 124 P CA 0.952 63.842 63.100 -0.350 0.000 0.788 124 P CB 0.306 31.831 31.700 -0.293 0.000 1.072 125 G N -0.309 108.494 108.800 0.006 0.000 2.712 125 G HA2 0.320 4.282 3.960 0.003 0.000 0.212 125 G HA3 0.320 4.282 3.960 0.003 0.000 0.212 125 G C 0.831 175.756 174.900 0.042 0.000 1.142 125 G CA 0.465 45.603 45.100 0.063 0.000 0.789 125 G HN 0.593 nan 8.290 nan 0.000 0.535 126 G N -0.196 108.445 108.800 -0.265 0.000 0.000 126 G HA2 -0.160 3.801 3.960 0.003 0.000 0.000 126 G HA3 -0.160 3.801 3.960 0.003 0.000 0.000 126 G C -0.454 174.315 174.900 -0.219 0.000 0.000 126 G CA -0.467 44.193 45.100 -0.734 0.000 0.000 126 G HN 0.461 nan 8.290 nan 0.000 0.000 127 E N -0.076 120.003 120.200 -0.201 0.000 2.360 127 E HA 0.316 4.668 4.350 0.003 0.000 0.269 127 E C 1.717 178.305 176.600 -0.019 0.000 1.022 127 E CA -0.020 56.378 56.400 -0.003 0.000 0.887 127 E CB 1.035 30.793 29.700 0.098 0.000 0.990 127 E HN 0.568 nan 8.360 nan 0.000 0.426 128 M N 3.709 123.357 119.600 0.080 0.000 2.143 128 M HA -0.233 4.249 4.480 0.003 0.000 0.258 128 M C 1.754 178.134 176.300 0.133 0.000 1.071 128 M CA 1.677 57.067 55.300 0.150 0.000 1.088 128 M CB -0.149 32.493 32.600 0.069 0.000 1.360 128 M HN 0.743 nan 8.290 nan 0.000 0.404 129 F N 0.803 120.739 119.950 -0.022 0.000 2.063 129 F HA -0.316 4.213 4.527 0.003 0.000 0.298 129 F C 2.173 177.924 175.800 -0.081 0.000 1.109 129 F CA 2.482 60.458 58.000 -0.041 0.000 1.212 129 F CB -0.752 38.235 39.000 -0.022 0.000 0.973 129 F HN 0.192 nan 8.300 nan 0.000 0.480 130 S N -0.273 115.380 115.700 -0.078 0.000 2.359 130 S HA -0.249 4.223 4.470 0.003 0.000 0.224 130 S C 1.788 176.215 174.600 -0.288 0.000 1.035 130 S CA 1.497 59.549 58.200 -0.247 0.000 1.018 130 S CB -0.769 62.284 63.200 -0.245 0.000 0.876 130 S HN 0.565 nan 8.310 nan 0.000 0.448 131 H N 0.421 119.506 119.070 0.026 0.000 2.423 131 H HA 0.087 4.645 4.556 0.003 0.000 0.297 131 H C 2.167 177.474 175.328 -0.035 0.000 1.075 131 H CA 0.872 56.958 56.048 0.063 0.000 1.342 131 H CB -0.672 29.187 29.762 0.162 0.000 1.395 131 H HN 0.238 nan 8.280 nan 0.000 0.530 132 L N 1.137 122.303 121.223 -0.095 0.000 2.044 132 L HA -0.074 4.268 4.340 0.003 0.000 0.205 132 L C 2.358 178.978 176.870 -0.417 0.000 1.075 132 L CA 1.435 55.966 54.840 -0.514 0.000 0.747 132 L CB -0.263 41.429 42.059 -0.611 0.000 0.903 132 L HN -0.066 nan 8.230 nan 0.000 0.435 133 R N -0.357 119.876 120.500 -0.447 0.000 2.075 133 R HA -0.120 4.222 4.340 0.003 0.000 0.232 133 R C 2.374 178.532 176.300 -0.237 0.000 1.126 133 R CA 1.460 57.317 56.100 -0.404 0.000 0.963 133 R CB -0.699 29.231 30.300 -0.617 0.000 0.858 133 R HN 0.438 nan 8.270 nan 0.000 0.435 134 R N 0.781 121.176 120.500 -0.175 0.000 2.070 134 R HA -0.049 4.293 4.340 0.003 0.000 0.233 134 R C 2.321 178.590 176.300 -0.052 0.000 1.137 134 R CA 1.442 57.499 56.100 -0.073 0.000 0.945 134 R CB -0.274 30.029 30.300 0.005 0.000 0.845 134 R HN 0.117 nan 8.270 nan 0.000 0.430 135 I N -0.597 119.944 120.570 -0.048 0.000 2.315 135 I HA -0.074 4.097 4.170 0.003 0.000 0.248 135 I C 1.848 177.913 176.117 -0.087 0.000 1.117 135 I CA 1.325 62.601 61.300 -0.040 0.000 1.404 135 I CB -0.067 37.928 38.000 -0.008 0.000 1.071 135 I HN 0.709 nan 8.210 nan 0.000 0.419 136 G N 1.217 109.923 108.800 -0.157 0.000 2.850 136 G HA2 -0.230 3.732 3.960 0.003 0.000 0.207 136 G HA3 -0.230 3.732 3.960 0.003 0.000 0.207 136 G C 0.480 175.250 174.900 -0.216 0.000 1.302 136 G CA 0.062 45.071 45.100 -0.152 0.000 0.832 136 G HN 0.497 nan 8.290 nan 0.000 0.543 137 R N -0.907 119.461 120.500 -0.220 0.000 2.734 137 R HA 0.732 5.073 4.340 0.003 0.000 0.271 137 R C -1.435 174.758 176.300 -0.179 0.000 1.021 137 R CA -0.994 54.937 56.100 -0.281 0.000 0.893 137 R CB 0.673 30.886 30.300 -0.144 0.000 1.244 137 R HN 0.208 nan 8.270 nan 0.000 0.464 138 F N 1.031 120.868 119.950 -0.188 0.000 2.397 138 F HA 0.416 4.945 4.527 0.003 0.000 0.331 138 F C 1.020 176.740 175.800 -0.133 0.000 1.090 138 F CA -1.136 56.698 58.000 -0.277 0.000 1.065 138 F CB 1.854 40.598 39.000 -0.427 0.000 1.184 138 F HN 0.762 nan 8.300 nan 0.000 0.499 139 S N 1.093 116.858 115.700 0.107 0.000 2.587 139 S HA 0.058 4.530 4.470 0.003 0.000 0.260 139 S C 0.946 175.598 174.600 0.086 0.000 1.353 139 S CA -0.384 57.851 58.200 0.058 0.000 0.995 139 S CB 0.525 63.738 63.200 0.022 0.000 0.912 139 S HN 0.687 nan 8.310 nan 0.000 0.568 140 E N 1.174 121.411 120.200 0.062 0.000 2.077 140 E HA -0.079 4.273 4.350 0.003 0.000 0.193 140 E C -0.767 175.816 176.600 -0.028 0.000 0.989 140 E CA 1.224 57.689 56.400 0.109 0.000 0.800 140 E CB -1.351 28.440 29.700 0.152 0.000 0.746 140 E HN 0.592 nan 8.360 nan 0.000 0.452 141 P HA -0.178 nan 4.420 nan 0.000 0.215 141 P C 1.121 178.326 177.300 -0.158 0.000 1.153 141 P CA 1.319 64.300 63.100 -0.198 0.000 0.853 141 P CB -0.058 31.530 31.700 -0.187 0.000 0.788 142 H N -0.545 118.387 119.070 -0.230 0.000 2.321 142 H HA -0.082 4.476 4.556 0.003 0.000 0.300 142 H C 1.902 177.042 175.328 -0.312 0.000 1.087 142 H CA 1.429 57.253 56.048 -0.374 0.000 1.319 142 H CB -0.246 29.277 29.762 -0.399 0.000 1.379 142 H HN -0.015 nan 8.280 nan 0.000 0.501 143 A N 1.006 123.928 122.820 0.170 0.000 1.933 143 A HA -0.180 4.142 4.320 0.003 0.000 0.218 143 A C 2.368 180.142 177.584 0.317 0.000 1.175 143 A CA 1.519 53.751 52.037 0.325 0.000 0.628 143 A CB -0.623 18.584 19.000 0.346 0.000 0.814 143 A HN 0.504 nan 8.150 nan 0.000 0.444 144 R N -1.575 118.997 120.500 0.120 0.000 2.092 144 R HA -0.146 4.196 4.340 0.003 0.000 0.231 144 R C 1.956 178.263 176.300 0.011 0.000 1.119 144 R CA 1.715 57.740 56.100 -0.125 0.000 0.970 144 R CB -0.470 29.307 30.300 -0.872 0.000 0.864 144 R HN 0.481 nan 8.270 nan 0.000 0.440 145 F N 0.710 120.519 119.950 -0.234 0.000 2.095 145 F HA -0.263 4.266 4.527 0.003 0.000 0.298 145 F C 1.452 177.165 175.800 -0.146 0.000 1.104 145 F CA 1.528 59.349 58.000 -0.299 0.000 1.232 145 F CB -0.425 38.267 39.000 -0.514 0.000 0.987 145 F HN 0.007 nan 8.300 nan 0.000 0.475 146 Y N 0.380 120.611 120.300 -0.115 0.000 2.184 146 Y HA 0.053 4.605 4.550 0.003 0.000 0.290 146 Y C 2.686 178.532 175.900 -0.090 0.000 1.129 146 Y CA 0.593 58.582 58.100 -0.186 0.000 1.144 146 Y CB -1.640 36.862 38.460 0.070 0.000 0.995 146 Y HN 0.154 nan 8.280 nan 0.000 0.513 147 A N 0.185 123.185 122.820 0.300 0.000 1.940 147 A HA -0.157 4.164 4.320 0.003 0.000 0.219 147 A C 2.498 180.276 177.584 0.324 0.000 1.176 147 A CA 2.010 54.272 52.037 0.375 0.000 0.631 147 A CB -1.146 18.234 19.000 0.635 0.000 0.814 147 A HN 0.385 nan 8.150 nan 0.000 0.446 148 A N -0.778 122.173 122.820 0.217 0.000 1.933 148 A HA -0.199 4.123 4.320 0.003 0.000 0.218 148 A C 2.099 179.724 177.584 0.068 0.000 1.175 148 A CA 1.630 53.719 52.037 0.087 0.000 0.628 148 A CB -0.525 18.297 19.000 -0.296 0.000 0.814 148 A HN 0.657 nan 8.150 nan 0.000 0.444 149 Q N -0.631 119.020 119.800 -0.249 0.000 2.124 149 Q HA -0.108 4.234 4.340 0.003 0.000 0.202 149 Q C 1.905 177.813 176.000 -0.153 0.000 0.977 149 Q CA 1.189 56.686 55.803 -0.510 0.000 0.850 149 Q CB -0.231 27.902 28.738 -1.008 0.000 0.901 149 Q HN 0.591 nan 8.270 nan 0.000 0.429 150 I N -0.009 120.477 120.570 -0.140 0.000 2.252 150 I HA -0.194 3.978 4.170 0.003 0.000 0.245 150 I C 2.255 178.216 176.117 -0.260 0.000 1.102 150 I CA 1.017 62.131 61.300 -0.310 0.000 1.385 150 I CB -1.113 36.677 38.000 -0.350 0.000 1.064 150 I HN 0.058 nan 8.210 nan 0.000 0.414 151 V N 1.123 121.087 119.914 0.084 0.000 2.295 151 V HA -0.254 3.868 4.120 0.003 0.000 0.246 151 V C 2.603 178.850 176.094 0.256 0.000 1.049 151 V CA 1.577 64.050 62.300 0.288 0.000 1.024 151 V CB -0.528 31.425 31.823 0.216 0.000 0.648 151 V HN 0.315 nan 8.190 nan 0.000 0.447 152 L N -0.608 120.778 121.223 0.272 0.000 2.093 152 L HA -0.129 4.213 4.340 0.003 0.000 0.208 152 L C 2.601 179.638 176.870 0.279 0.000 1.085 152 L CA 1.756 56.814 54.840 0.364 0.000 0.755 152 L CB -0.973 41.470 42.059 0.639 0.000 0.904 152 L HN 0.323 nan 8.230 nan 0.000 0.435 153 T N -0.316 114.390 114.554 0.253 0.000 2.746 153 T HA -0.126 4.226 4.350 0.003 0.000 0.267 153 T C 1.685 176.389 174.700 0.006 0.000 1.039 153 T CA 1.206 63.328 62.100 0.037 0.000 1.142 153 T CB -0.217 68.718 68.868 0.112 0.000 0.866 153 T HN 0.060 nan 8.240 nan 0.000 0.444 154 F N 1.534 121.359 119.950 -0.207 0.000 2.186 154 F HA 0.086 4.615 4.527 0.003 0.000 0.299 154 F C 2.466 177.974 175.800 -0.487 0.000 1.090 154 F CA 0.178 57.817 58.000 -0.601 0.000 1.307 154 F CB -0.966 37.474 39.000 -0.934 0.000 1.019 154 F HN 0.276 nan 8.300 nan 0.000 0.489 155 E N -0.622 119.661 120.200 0.140 0.000 2.085 155 E HA -0.305 4.047 4.350 0.003 0.000 0.194 155 E C 2.287 178.910 176.600 0.038 0.000 0.994 155 E CA 1.479 57.979 56.400 0.167 0.000 0.801 155 E CB -0.464 29.341 29.700 0.175 0.000 0.743 155 E HN 0.448 nan 8.360 nan 0.000 0.453 156 Y N 1.076 121.262 120.300 -0.191 0.000 2.114 156 Y HA -0.209 4.343 4.550 0.003 0.000 0.284 156 Y C 2.036 177.777 175.900 -0.264 0.000 1.143 156 Y CA 1.785 59.701 58.100 -0.307 0.000 1.135 156 Y CB -0.357 37.585 38.460 -0.863 0.000 0.980 156 Y HN 0.005 nan 8.280 nan 0.000 0.499 157 L N -0.652 120.414 121.223 -0.262 0.000 1.989 157 L HA -0.304 4.038 4.340 0.003 0.000 0.211 157 L C 2.591 179.326 176.870 -0.225 0.000 1.071 157 L CA 1.636 56.315 54.840 -0.270 0.000 0.749 157 L CB -0.962 41.077 42.059 -0.034 0.000 0.890 157 L HN 0.317 nan 8.230 nan 0.000 0.431 158 H N -0.350 118.603 119.070 -0.196 0.000 2.390 158 H HA -0.152 4.406 4.556 0.003 0.000 0.298 158 H C 2.602 177.814 175.328 -0.193 0.000 1.106 158 H CA 1.562 57.507 56.048 -0.172 0.000 1.297 158 H CB -0.690 29.029 29.762 -0.071 0.000 1.375 158 H HN 0.424 nan 8.280 nan 0.000 0.509 159 S N 0.104 115.746 115.700 -0.097 0.000 2.474 159 S HA -0.061 4.411 4.470 0.003 0.000 0.235 159 S C 1.618 176.048 174.600 -0.283 0.000 0.997 159 S CA 0.544 58.652 58.200 -0.154 0.000 0.949 159 S CB -0.191 62.923 63.200 -0.143 0.000 0.766 159 S HN 0.088 nan 8.310 nan 0.000 0.517 160 L N 1.995 122.943 121.223 -0.458 0.000 2.629 160 L HA 0.301 4.642 4.340 0.003 0.000 0.230 160 L C 0.216 176.798 176.870 -0.480 0.000 1.151 160 L CA 0.359 54.810 54.840 -0.648 0.000 0.924 160 L CB -1.179 40.141 42.059 -1.231 0.000 1.137 160 L HN 0.254 nan 8.230 nan 0.000 0.457 161 D N -0.768 119.457 120.400 -0.292 0.000 3.012 161 D HA -0.234 4.408 4.640 0.003 0.000 0.222 161 D C 0.207 176.386 176.300 -0.202 0.000 1.167 161 D CA 0.576 54.447 54.000 -0.215 0.000 0.854 161 D CB -1.335 39.350 40.800 -0.192 0.000 1.107 161 D HN 0.271 nan 8.370 nan 0.000 0.421 162 L N 0.737 121.843 121.223 -0.194 0.000 2.312 162 L HA 0.555 4.897 4.340 0.003 0.000 0.281 162 L C 0.711 177.587 176.870 0.010 0.000 1.070 162 L CA -0.587 54.199 54.840 -0.089 0.000 0.805 162 L CB 1.724 43.740 42.059 -0.072 0.000 1.174 162 L HN 0.021 nan 8.230 nan 0.000 0.434 163 I N 1.229 121.803 120.570 0.006 0.000 2.441 163 I HA 0.145 4.317 4.170 0.003 0.000 0.295 163 I C -0.215 175.928 176.117 0.043 0.000 0.994 163 I CA -0.325 60.970 61.300 -0.009 0.000 1.144 163 I CB 2.016 39.972 38.000 -0.074 0.000 1.314 163 I HN 0.628 nan 8.210 nan 0.000 0.445 164 Y N 6.819 127.028 120.300 -0.152 0.000 2.314 164 Y HA 0.248 4.799 4.550 0.003 0.000 0.294 164 Y C 1.401 177.199 175.900 -0.169 0.000 1.139 164 Y CA 0.889 58.876 58.100 -0.189 0.000 1.162 164 Y CB 0.232 38.551 38.460 -0.235 0.000 1.121 164 Y HN 0.665 nan 8.280 nan 0.000 0.529 165 R N -0.328 119.995 120.500 -0.295 0.000 3.954 165 R HA -0.226 4.115 4.340 0.003 0.000 0.422 165 R C -0.639 175.451 176.300 -0.350 0.000 1.091 165 R CA 1.164 57.106 56.100 -0.263 0.000 1.168 165 R CB -2.074 28.110 30.300 -0.193 0.000 1.752 165 R HN 0.377 nan 8.270 nan 0.000 0.547 166 D N 0.312 120.324 120.400 -0.646 0.000 2.940 166 D HA 0.170 4.811 4.640 0.003 0.000 0.366 166 D C -0.837 175.414 176.300 -0.081 0.000 1.446 166 D CA -0.452 53.314 54.000 -0.391 0.000 0.780 166 D CB 0.361 40.882 40.800 -0.464 0.000 1.206 166 D HN 0.041 nan 8.370 nan 0.000 0.454 167 L N 2.095 123.453 121.223 0.225 0.000 2.453 167 L HA 0.334 4.676 4.340 0.003 0.000 0.272 167 L C -0.151 176.566 176.870 -0.254 0.000 1.182 167 L CA 0.826 55.833 54.840 0.279 0.000 0.858 167 L CB -0.014 42.315 42.059 0.450 0.000 1.120 167 L HN 0.230 nan 8.230 nan 0.000 0.474 168 K N 2.283 122.538 120.400 -0.243 0.000 2.818 168 K HA 0.280 4.602 4.320 0.003 0.000 0.287 168 K C -2.828 173.720 176.600 -0.086 0.000 1.061 168 K CA -1.234 54.773 56.287 -0.466 0.000 0.858 168 K CB 0.214 32.321 32.500 -0.656 0.000 1.456 168 K HN 0.063 nan 8.250 nan 0.000 0.364 169 P HA -0.173 nan 4.420 nan 0.000 0.219 169 P C 0.406 177.791 177.300 0.141 0.000 1.146 169 P CA 1.353 64.528 63.100 0.126 0.000 0.808 169 P CB 0.157 31.979 31.700 0.202 0.000 0.779 170 E N -0.887 119.367 120.200 0.090 0.000 2.204 170 E HA -0.131 4.221 4.350 0.003 0.000 0.195 170 E C 0.986 177.600 176.600 0.024 0.000 0.990 170 E CA 0.937 57.332 56.400 -0.008 0.000 0.821 170 E CB -0.620 28.973 29.700 -0.178 0.000 0.750 170 E HN 0.253 nan 8.360 nan 0.000 0.477 171 N N -0.353 118.368 118.700 0.033 0.000 2.251 171 N HA 0.159 4.901 4.740 0.003 0.000 0.217 171 N C -0.881 174.685 175.510 0.094 0.000 1.124 171 N CA 0.143 53.238 53.050 0.076 0.000 0.843 171 N CB 0.597 39.140 38.487 0.094 0.000 1.024 171 N HN 0.055 nan 8.380 nan 0.000 0.501 172 L N 1.052 122.317 121.223 0.071 0.000 2.342 172 L HA 0.467 4.808 4.340 0.003 0.000 0.276 172 L C -0.513 176.394 176.870 0.063 0.000 0.997 172 L CA -0.565 54.301 54.840 0.045 0.000 0.838 172 L CB 1.278 43.324 42.059 -0.021 0.000 1.224 172 L HN -0.162 nan 8.230 nan 0.000 0.416 173 M N 4.086 123.746 119.600 0.101 0.000 2.288 173 M HA 0.481 4.962 4.480 0.003 0.000 0.334 173 M C -0.224 176.141 176.300 0.109 0.000 1.150 173 M CA -0.553 54.822 55.300 0.124 0.000 1.118 173 M CB 1.702 34.406 32.600 0.173 0.000 1.501 173 M HN 0.281 nan 8.290 nan 0.000 0.462 174 I N 2.209 122.852 120.570 0.122 0.000 2.378 174 I HA 0.235 4.406 4.170 0.003 0.000 0.291 174 I C 0.046 176.239 176.117 0.126 0.000 0.992 174 I CA -0.762 60.629 61.300 0.151 0.000 1.154 174 I CB 1.220 39.354 38.000 0.223 0.000 1.315 174 I HN 0.624 nan 8.210 nan 0.000 0.448 175 D N 4.455 124.941 120.400 0.144 0.000 2.506 175 D HA 0.079 4.720 4.640 0.003 0.000 0.272 175 D C 0.744 177.088 176.300 0.074 0.000 1.214 175 D CA -0.403 53.654 54.000 0.096 0.000 1.067 175 D CB 0.661 41.530 40.800 0.114 0.000 1.117 175 D HN 0.524 nan 8.370 nan 0.000 0.578 176 Q N -1.444 118.378 119.800 0.036 0.000 2.135 176 Q HA -0.219 4.122 4.340 0.003 0.000 0.204 176 Q C 1.502 177.519 176.000 0.028 0.000 0.981 176 Q CA 1.538 57.348 55.803 0.012 0.000 0.856 176 Q CB 0.014 28.753 28.738 0.001 0.000 0.902 176 Q HN 0.412 nan 8.270 nan 0.000 0.425 177 Q N -1.384 118.472 119.800 0.093 0.000 2.444 177 Q HA 0.156 4.497 4.340 0.003 0.000 0.206 177 Q C 0.789 176.915 176.000 0.209 0.000 0.948 177 Q CA 0.764 56.658 55.803 0.152 0.000 0.946 177 Q CB 0.666 29.532 28.738 0.213 0.000 1.027 177 Q HN 0.551 nan 8.270 nan 0.000 0.513 178 G N -1.293 107.609 108.800 0.170 0.000 2.157 178 G HA2 -0.312 3.649 3.960 0.003 0.000 0.248 178 G HA3 -0.312 3.649 3.960 0.003 0.000 0.248 178 G C -0.306 174.782 174.900 0.313 0.000 0.979 178 G CA -0.192 45.002 45.100 0.157 0.000 0.650 178 G HN 0.296 nan 8.290 nan 0.000 0.529 179 Y N -0.290 120.179 120.300 0.282 0.000 2.326 179 Y HA 0.686 5.238 4.550 0.003 0.000 0.324 179 Y C 1.380 177.382 175.900 0.170 0.000 1.291 179 Y CA -0.688 57.559 58.100 0.245 0.000 1.348 179 Y CB 0.691 39.285 38.460 0.222 0.000 1.294 179 Y HN 0.132 nan 8.280 nan 0.000 0.525 180 I N 1.338 122.040 120.570 0.220 0.000 2.499 180 I HA 0.235 4.407 4.170 0.003 0.000 0.296 180 I C -0.635 175.625 176.117 0.239 0.000 0.992 180 I CA -0.515 60.859 61.300 0.124 0.000 1.297 180 I CB 1.090 39.066 38.000 -0.039 0.000 1.410 180 I HN 0.424 nan 8.210 nan 0.000 0.507 181 Q N 4.516 124.425 119.800 0.183 0.000 2.309 181 Q HA 0.375 4.717 4.340 0.003 0.000 0.270 181 Q C -1.202 174.907 176.000 0.182 0.000 1.023 181 Q CA -0.722 55.203 55.803 0.203 0.000 0.758 181 Q CB 2.681 31.526 28.738 0.179 0.000 1.247 181 Q HN 0.378 nan 8.270 nan 0.000 0.455 182 V N 2.633 122.666 119.914 0.199 0.000 2.521 182 V HA 0.108 4.230 4.120 0.003 0.000 0.286 182 V C 0.566 176.863 176.094 0.339 0.000 1.034 182 V CA 0.523 62.926 62.300 0.173 0.000 1.045 182 V CB 1.020 32.877 31.823 0.055 0.000 0.974 182 V HN 0.769 nan 8.190 nan 0.000 0.480 183 T N 2.142 116.873 114.554 0.295 0.000 2.768 183 T HA 0.314 4.666 4.350 0.003 0.000 0.268 183 T C -0.315 174.611 174.700 0.377 0.000 0.969 183 T CA -0.315 62.014 62.100 0.381 0.000 1.008 183 T CB 0.786 69.812 68.868 0.264 0.000 1.371 183 T HN 0.862 nan 8.240 nan 0.000 0.587 184 D N 0.568 121.168 120.400 0.333 0.000 2.828 184 D HA -0.140 4.502 4.640 0.003 0.000 0.241 184 D C -0.454 175.930 176.300 0.140 0.000 1.142 184 D CA 0.369 54.493 54.000 0.206 0.000 0.755 184 D CB -1.075 39.782 40.800 0.095 0.000 1.014 184 D HN 0.416 nan 8.370 nan 0.000 0.420 185 F N 0.030 120.098 119.950 0.198 0.000 2.693 185 F HA 0.203 4.732 4.527 0.003 0.000 0.303 185 F C 2.339 178.192 175.800 0.088 0.000 1.143 185 F CA 0.386 58.505 58.000 0.198 0.000 1.389 185 F CB 0.356 39.506 39.000 0.249 0.000 1.060 185 F HN 0.281 nan 8.300 nan 0.000 0.535 186 G N 0.002 108.878 108.800 0.127 0.000 2.450 186 G HA2 -0.202 3.759 3.960 0.003 0.000 0.220 186 G HA3 -0.202 3.759 3.960 0.003 0.000 0.220 186 G C 1.482 176.342 174.900 -0.067 0.000 1.130 186 G CA 0.652 45.805 45.100 0.089 0.000 0.760 186 G HN 0.408 nan 8.290 nan 0.000 0.557 187 L N 0.361 121.453 121.223 -0.218 0.000 2.640 187 L HA 0.405 4.746 4.340 0.003 0.000 0.230 187 L C 1.450 178.155 176.870 -0.274 0.000 1.123 187 L CA -0.458 54.148 54.840 -0.390 0.000 0.900 187 L CB 0.174 42.014 42.059 -0.365 0.000 1.146 187 L HN 0.196 nan 8.230 nan 0.000 0.484 188 A N 1.097 123.846 122.820 -0.118 0.000 2.371 188 A HA 0.455 4.777 4.320 0.003 0.000 0.257 188 A C -0.052 177.611 177.584 0.131 0.000 1.089 188 A CA 0.104 52.166 52.037 0.042 0.000 0.794 188 A CB 0.680 19.863 19.000 0.304 0.000 1.029 188 A HN 0.188 nan 8.150 nan 0.000 0.488 189 K N 0.715 121.189 120.400 0.124 0.000 2.523 189 K HA 0.381 4.702 4.320 0.003 0.000 0.257 189 K C -0.985 175.664 176.600 0.081 0.000 0.932 189 K CA -0.659 55.712 56.287 0.140 0.000 0.812 189 K CB 1.863 34.422 32.500 0.098 0.000 1.326 189 K HN 0.773 nan 8.250 nan 0.000 0.433 190 R N 2.868 123.414 120.500 0.076 0.000 2.202 190 R HA 0.393 4.735 4.340 0.003 0.000 0.334 190 R C -1.169 175.117 176.300 -0.022 0.000 1.036 190 R CA -0.386 55.665 56.100 -0.082 0.000 0.878 190 R CB 0.627 30.695 30.300 -0.387 0.000 1.067 190 R HN 0.321 nan 8.270 nan 0.000 0.457 191 V N 2.823 122.697 119.914 -0.067 0.000 2.808 191 V HA 0.413 4.535 4.120 0.003 0.000 0.308 191 V C -0.786 175.255 176.094 -0.088 0.000 1.099 191 V CA -1.206 61.059 62.300 -0.058 0.000 0.920 191 V CB 2.029 33.796 31.823 -0.095 0.000 1.014 191 V HN 0.679 nan 8.190 nan 0.000 0.425 192 K N 2.527 122.889 120.400 -0.063 0.000 2.206 192 K HA 0.730 5.051 4.320 0.003 0.000 0.264 192 K C 0.665 177.219 176.600 -0.076 0.000 0.967 192 K CA 0.186 56.431 56.287 -0.070 0.000 0.844 192 K CB 1.818 34.292 32.500 -0.043 0.000 1.099 192 K HN 1.385 nan 8.250 nan 0.000 0.441 193 G N 2.514 111.254 108.800 -0.099 0.000 2.598 193 G HA2 -0.290 3.672 3.960 0.003 0.000 0.244 193 G HA3 -0.290 3.672 3.960 0.003 0.000 0.244 193 G C -0.616 174.150 174.900 -0.224 0.000 1.302 193 G CA -0.607 44.419 45.100 -0.125 0.000 0.903 193 G HN 0.615 nan 8.290 nan 0.000 0.575 194 R N -0.286 120.027 120.500 -0.312 0.000 2.500 194 R HA 0.634 4.976 4.340 0.003 0.000 0.275 194 R C 0.060 175.846 176.300 -0.856 0.000 1.051 194 R CA 0.212 55.927 56.100 -0.641 0.000 1.088 194 R CB 1.337 31.152 30.300 -0.808 0.000 1.063 194 R HN 0.650 nan 8.270 nan 0.000 0.511 195 T N 0.327 114.214 114.554 -1.112 0.000 2.901 195 T HA 0.555 4.907 4.350 0.003 0.000 0.293 195 T C -1.215 172.758 174.700 -1.211 0.000 1.084 195 T CA -0.602 60.946 62.100 -0.920 0.000 1.008 195 T CB 1.003 69.549 68.868 -0.536 0.000 1.170 195 T HN 0.440 nan 8.240 nan 0.000 0.509 199 C N 1.117 120.446 119.300 0.049 0.000 3.173 199 C HA 1.060 5.521 4.460 0.003 0.000 0.310 199 C C 0.331 175.297 174.990 -0.041 0.000 1.306 199 C CA 0.229 59.263 59.018 0.027 0.000 1.426 199 C CB 1.123 28.901 27.740 0.064 0.000 1.800 199 C HN 1.604 nan 8.230 nan 0.000 0.470 200 G N 0.714 109.492 108.800 -0.037 0.000 2.347 200 G HA2 0.440 4.402 3.960 0.003 0.000 0.341 200 G HA3 0.440 4.402 3.960 0.003 0.000 0.341 200 G C -1.023 173.888 174.900 0.019 0.000 1.287 200 G CA -0.199 44.877 45.100 -0.041 0.000 0.984 200 G HN 1.176 nan 8.290 nan 0.000 0.526 201 T N 2.614 117.207 114.554 0.066 0.000 2.799 201 T HA 0.540 4.891 4.350 0.003 0.000 0.286 201 T C -1.273 173.571 174.700 0.240 0.000 0.973 201 T CA -0.735 61.443 62.100 0.131 0.000 1.035 201 T CB 1.979 70.908 68.868 0.102 0.000 0.932 201 T HN 0.263 nan 8.240 nan 0.000 0.469 202 P HA -0.172 nan 4.420 nan 0.000 0.217 202 P C 1.253 178.767 177.300 0.356 0.000 1.162 202 P CA 1.206 64.527 63.100 0.368 0.000 0.901 202 P CB 0.234 32.087 31.700 0.255 0.000 0.793 203 E N -2.475 117.927 120.200 0.336 0.000 2.209 203 E HA -0.177 4.175 4.350 0.003 0.000 0.196 203 E C 1.300 178.045 176.600 0.242 0.000 0.993 203 E CA 1.104 57.685 56.400 0.303 0.000 0.819 203 E CB -0.616 29.260 29.700 0.293 0.000 0.745 203 E HN 0.461 nan 8.360 nan 0.000 0.477 204 Y N -0.494 119.969 120.300 0.270 0.000 2.458 204 Y HA 0.231 4.783 4.550 0.003 0.000 0.256 204 Y C 0.254 176.319 175.900 0.274 0.000 1.159 204 Y CA -0.283 57.999 58.100 0.304 0.000 1.261 204 Y CB 0.343 38.938 38.460 0.225 0.000 1.119 204 Y HN -0.110 nan 8.280 nan 0.000 0.524 205 L N 0.979 122.346 121.223 0.240 0.000 2.410 205 L HA 0.271 4.613 4.340 0.003 0.000 0.273 205 L C 0.723 177.421 176.870 -0.286 0.000 1.152 205 L CA -0.601 54.219 54.840 -0.034 0.000 0.855 205 L CB 0.424 42.401 42.059 -0.136 0.000 1.129 205 L HN 0.092 nan 8.230 nan 0.000 0.463 206 A N 6.318 128.816 122.820 -0.537 0.000 2.386 206 A HA 0.349 4.671 4.320 0.003 0.000 0.248 206 A C -1.346 175.707 177.584 -0.885 0.000 1.082 206 A CA -1.207 50.164 52.037 -1.109 0.000 0.789 206 A CB 0.057 18.627 19.000 -0.717 0.000 1.025 206 A HN 0.628 nan 8.150 nan 0.000 0.490 207 P HA -0.215 nan 4.420 nan 0.000 0.216 207 P C 1.053 178.101 177.300 -0.419 0.000 1.150 207 P CA 1.644 64.374 63.100 -0.617 0.000 0.837 207 P CB 0.034 31.395 31.700 -0.565 0.000 0.786 208 E N 0.381 120.349 120.200 -0.388 0.000 2.204 208 E HA -0.117 4.235 4.350 0.003 0.000 0.194 208 E C 2.087 178.535 176.600 -0.252 0.000 0.989 208 E CA 0.832 57.087 56.400 -0.241 0.000 0.824 208 E CB -1.076 28.530 29.700 -0.157 0.000 0.756 208 E HN 0.301 nan 8.360 nan 0.000 0.477 209 I N 1.070 121.382 120.570 -0.431 0.000 2.163 209 I HA -0.225 3.947 4.170 0.003 0.000 0.240 209 I C 2.682 178.618 176.117 -0.303 0.000 1.081 209 I CA 1.008 62.038 61.300 -0.448 0.000 1.353 209 I CB -0.309 37.308 38.000 -0.640 0.000 1.054 209 I HN -0.008 nan 8.210 nan 0.000 0.407 210 I N 0.690 121.038 120.570 -0.371 0.000 2.264 210 I HA -0.279 3.893 4.170 0.003 0.000 0.248 210 I C 2.039 178.022 176.117 -0.223 0.000 1.111 210 I CA 1.421 62.498 61.300 -0.373 0.000 1.382 210 I CB -0.156 37.593 38.000 -0.419 0.000 1.060 210 I HN 0.217 nan 8.210 nan 0.000 0.418 211 L N -0.125 120.991 121.223 -0.179 0.000 2.612 211 L HA 0.088 4.429 4.340 0.003 0.000 0.230 211 L C 0.789 177.633 176.870 -0.044 0.000 1.140 211 L CA 0.000 54.779 54.840 -0.103 0.000 0.896 211 L CB -0.262 41.737 42.059 -0.101 0.000 1.065 211 L HN 0.170 nan 8.230 nan 0.000 0.447 212 S N -0.228 115.457 115.700 -0.026 0.000 3.682 212 S HA -0.218 4.254 4.470 0.003 0.000 0.354 212 S C 1.333 176.002 174.600 0.115 0.000 1.034 212 S CA 0.874 59.109 58.200 0.059 0.000 1.084 212 S CB -0.988 62.239 63.200 0.045 0.000 0.903 212 S HN 0.490 nan 8.310 nan 0.000 0.470 213 K N 0.753 121.206 120.400 0.088 0.000 2.211 213 K HA 0.309 4.631 4.320 0.003 0.000 0.201 213 K C 1.023 177.684 176.600 0.102 0.000 1.052 213 K CA 0.809 57.141 56.287 0.076 0.000 0.973 213 K CB 0.136 32.641 32.500 0.009 0.000 0.766 213 K HN 0.824 nan 8.250 nan 0.000 0.466 214 G N 0.338 109.150 108.800 0.021 0.000 3.055 214 G HA2 -0.150 3.812 3.960 0.003 0.000 0.686 214 G HA3 -0.150 3.812 3.960 0.003 0.000 0.686 214 G C -1.072 173.662 174.900 -0.278 0.000 1.087 214 G CA -0.319 44.496 45.100 -0.475 0.000 0.779 214 G HN 0.267 nan 8.290 nan 0.000 0.599 215 Y N 0.099 120.095 120.300 -0.508 0.000 2.705 215 Y HA 0.855 5.407 4.550 0.002 0.000 0.332 215 Y C -0.276 175.439 175.900 -0.309 0.000 1.221 215 Y CA -0.879 57.030 58.100 -0.319 0.000 1.059 215 Y CB 0.823 39.135 38.460 -0.247 0.000 1.298 215 Y HN 1.209 nan 8.280 nan 0.000 0.459 216 N N -0.780 117.926 118.700 0.009 0.000 3.513 216 N HA 0.337 5.078 4.740 0.003 0.000 0.351 216 N C -0.484 174.999 175.510 -0.045 0.000 1.624 216 N CA -0.913 52.078 53.050 -0.098 0.000 0.712 216 N CB 0.737 39.143 38.487 -0.135 0.000 2.106 216 N HN 0.642 nan 8.380 nan 0.000 0.649 217 K N -0.587 119.698 120.400 -0.191 0.000 2.439 217 K HA 0.162 4.484 4.320 0.003 0.000 0.197 217 K C 1.453 177.902 176.600 -0.251 0.000 1.041 217 K CA 0.851 56.904 56.287 -0.390 0.000 0.970 217 K CB -0.329 31.674 32.500 -0.828 0.000 0.773 217 K HN 0.545 nan 8.250 nan 0.000 0.479 218 A N 1.391 124.205 122.820 -0.010 0.000 2.076 218 A HA -0.145 4.177 4.320 0.003 0.000 0.220 218 A C 2.309 179.998 177.584 0.175 0.000 1.160 218 A CA 1.652 53.807 52.037 0.196 0.000 0.653 218 A CB -0.823 18.290 19.000 0.188 0.000 0.801 218 A HN 0.245 nan 8.150 nan 0.000 0.455 219 V N -1.938 118.000 119.914 0.041 0.000 2.490 219 V HA -0.229 3.893 4.120 0.003 0.000 0.250 219 V C 1.686 177.827 176.094 0.078 0.000 1.061 219 V CA 2.507 64.818 62.300 0.018 0.000 1.064 219 V CB -0.792 30.933 31.823 -0.162 0.000 0.670 219 V HN 0.407 nan 8.190 nan 0.000 0.461 220 D N -0.272 120.066 120.400 -0.104 0.000 2.178 220 D HA -0.121 4.521 4.640 0.003 0.000 0.202 220 D C 1.786 178.075 176.300 -0.020 0.000 0.974 220 D CA 1.753 55.577 54.000 -0.294 0.000 0.841 220 D CB -0.292 39.968 40.800 -0.901 0.000 0.953 220 D HN 0.756 nan 8.370 nan 0.000 0.478 221 W N 0.268 121.739 121.300 0.285 0.000 2.453 221 W HA -0.043 4.619 4.660 0.002 0.000 0.289 221 W C 2.368 179.091 176.519 0.341 0.000 1.215 221 W CA -0.394 57.162 57.345 0.351 0.000 1.297 221 W CB -0.357 29.282 29.460 0.298 0.000 1.113 221 W HN 0.042 nan 8.180 nan 0.000 0.551 222 W N 1.609 123.129 121.300 0.366 0.000 2.335 222 W HA -0.252 4.410 4.660 0.003 0.000 0.311 222 W C 2.062 178.744 176.519 0.272 0.000 1.213 222 W CA 2.555 60.056 57.345 0.260 0.000 1.274 222 W CB -0.979 28.572 29.460 0.152 0.000 1.148 222 W HN -0.092 nan 8.180 nan 0.000 0.498 223 A N 1.121 124.278 122.820 0.562 0.000 1.940 223 A HA -0.248 4.074 4.320 0.003 0.000 0.219 223 A C 2.024 179.888 177.584 0.467 0.000 1.176 223 A CA 1.982 54.345 52.037 0.544 0.000 0.631 223 A CB -1.204 18.116 19.000 0.534 0.000 0.814 223 A HN 0.395 nan 8.150 nan 0.000 0.446 224 L N 0.066 121.576 121.223 0.478 0.000 2.046 224 L HA -0.023 4.319 4.340 0.003 0.000 0.208 224 L C 2.364 179.400 176.870 0.276 0.000 1.077 224 L CA 2.376 57.479 54.840 0.438 0.000 0.747 224 L CB -1.064 41.348 42.059 0.587 0.000 0.896 224 L HN 0.281 nan 8.230 nan 0.000 0.432 225 G N -0.912 107.988 108.800 0.166 0.000 2.446 225 G HA2 -0.216 3.746 3.960 0.003 0.000 0.217 225 G HA3 -0.216 3.746 3.960 0.003 0.000 0.217 225 G C 1.513 176.386 174.900 -0.046 0.000 1.168 225 G CA 1.162 46.256 45.100 -0.011 0.000 0.771 225 G HN 0.344 nan 8.290 nan 0.000 0.551 226 V N 0.783 120.627 119.914 -0.116 0.000 2.332 226 V HA -0.161 3.961 4.120 0.003 0.000 0.248 226 V C 2.689 178.793 176.094 0.016 0.000 1.055 226 V CA 1.720 63.905 62.300 -0.193 0.000 1.038 226 V CB -0.557 31.004 31.823 -0.437 0.000 0.651 226 V HN 0.361 nan 8.190 nan 0.000 0.450 227 L N -0.030 121.363 121.223 0.283 0.000 2.017 227 L HA -0.146 4.196 4.340 0.003 0.000 0.208 227 L C 2.206 179.218 176.870 0.237 0.000 1.073 227 L CA 1.947 57.022 54.840 0.391 0.000 0.745 227 L CB -0.450 41.851 42.059 0.403 0.000 0.894 227 L HN 0.213 nan 8.230 nan 0.000 0.432 228 I N -1.680 118.990 120.570 0.166 0.000 2.226 228 I HA -0.337 3.835 4.170 0.003 0.000 0.245 228 I C 2.367 178.481 176.117 -0.005 0.000 1.100 228 I CA 1.570 62.900 61.300 0.050 0.000 1.374 228 I CB -0.512 37.428 38.000 -0.101 0.000 1.057 228 I HN 0.349 nan 8.210 nan 0.000 0.413 229 Y N 1.602 121.857 120.300 -0.074 0.000 2.128 229 Y HA -0.312 4.240 4.550 0.003 0.000 0.284 229 Y C 2.593 178.502 175.900 0.015 0.000 1.154 229 Y CA 2.122 60.231 58.100 0.015 0.000 1.149 229 Y CB -0.303 38.150 38.460 -0.011 0.000 0.976 229 Y HN 0.183 nan 8.280 nan 0.000 0.505 230 E N -0.538 119.822 120.200 0.267 0.000 2.106 230 E HA -0.209 4.143 4.350 0.003 0.000 0.192 230 E C 2.196 178.796 176.600 -0.002 0.000 0.984 230 E CA 1.305 57.792 56.400 0.145 0.000 0.806 230 E CB -0.174 29.632 29.700 0.177 0.000 0.750 230 E HN 0.531 nan 8.360 nan 0.000 0.458 231 M N -0.013 119.607 119.600 0.032 0.000 2.117 231 M HA -0.142 4.339 4.480 0.003 0.000 0.262 231 M C 2.341 178.596 176.300 -0.076 0.000 1.065 231 M CA 1.626 56.904 55.300 -0.037 0.000 1.114 231 M CB -0.063 32.681 32.600 0.240 0.000 1.361 231 M HN 0.191 nan 8.290 nan 0.000 0.408 232 A N -0.600 122.197 122.820 -0.038 0.000 2.021 232 A HA 0.265 4.587 4.320 0.003 0.000 0.216 232 A C 2.160 179.855 177.584 0.185 0.000 1.163 232 A CA 1.263 53.284 52.037 -0.028 0.000 0.676 232 A CB -0.399 18.366 19.000 -0.391 0.000 0.818 232 A HN 0.461 nan 8.150 nan 0.000 0.453 233 A N -2.138 120.701 122.820 0.032 0.000 2.014 233 A HA 0.434 4.756 4.320 0.003 0.000 0.210 233 A C 1.915 179.304 177.584 -0.326 0.000 1.188 233 A CA 1.319 53.206 52.037 -0.250 0.000 0.731 233 A CB -0.455 17.994 19.000 -0.918 0.000 0.858 233 A HN 1.727 nan 8.150 nan 0.000 0.464 234 G N -2.262 106.384 108.800 -0.258 0.000 2.175 234 G HA2 -0.248 3.713 3.960 0.003 0.000 0.244 234 G HA3 -0.248 3.713 3.960 0.003 0.000 0.244 234 G C 0.075 174.947 174.900 -0.047 0.000 0.982 234 G CA 0.713 45.708 45.100 -0.175 0.000 0.641 234 G HN 1.592 nan 8.290 nan 0.000 0.527 235 Y N -1.717 118.591 120.300 0.013 0.000 2.571 235 Y HA 0.807 5.359 4.550 0.003 0.000 0.341 235 Y C -2.883 173.117 175.900 0.166 0.000 1.076 235 Y CA -2.867 55.229 58.100 -0.007 0.000 1.029 235 Y CB 0.863 39.272 38.460 -0.085 0.000 1.308 235 Y HN 0.079 nan 8.280 nan 0.000 0.461 236 P HA 0.204 nan 4.420 nan 0.000 0.276 236 P C -2.306 174.971 177.300 -0.039 0.000 1.244 236 P CA -1.796 61.371 63.100 0.112 0.000 0.801 236 P CB 1.602 33.347 31.700 0.076 0.000 1.006 237 P HA 0.005 nan 4.420 nan 0.000 0.223 237 P C -0.306 176.324 177.300 -1.117 0.000 1.151 237 P CA 1.282 63.477 63.100 -1.508 0.000 0.787 237 P CB 0.046 30.438 31.700 -2.180 0.000 0.788 238 F N 1.268 121.135 119.950 -0.139 0.000 2.553 238 F HA 0.465 4.994 4.527 0.003 0.000 0.335 238 F C -0.080 175.755 175.800 0.059 0.000 1.148 238 F CA -1.361 56.587 58.000 -0.088 0.000 0.963 238 F CB 0.966 39.944 39.000 -0.036 0.000 1.217 238 F HN -0.206 nan 8.300 nan 0.000 0.441 239 F N 0.764 120.761 119.950 0.077 0.000 2.631 239 F HA 1.006 5.535 4.527 0.003 0.000 0.308 239 F C -1.040 174.764 175.800 0.007 0.000 1.097 239 F CA -1.575 56.452 58.000 0.045 0.000 0.952 239 F CB 1.531 40.553 39.000 0.037 0.000 1.307 239 F HN 0.702 nan 8.300 nan 0.000 0.450 240 A N 1.700 124.633 122.820 0.188 0.000 2.567 240 A HA 0.467 4.789 4.320 0.003 0.000 0.291 240 A C -0.758 176.879 177.584 0.088 0.000 1.048 240 A CA -0.558 51.519 52.037 0.067 0.000 0.661 240 A CB 0.687 19.653 19.000 -0.056 0.000 1.288 240 A HN 0.708 nan 8.150 nan 0.000 0.424 241 D N 0.418 120.848 120.400 0.050 0.000 2.224 241 D HA 0.012 4.653 4.640 0.003 0.000 0.205 241 D C 0.108 176.407 176.300 -0.002 0.000 0.965 241 D CA 1.342 55.364 54.000 0.036 0.000 0.852 241 D CB 0.269 41.087 40.800 0.029 0.000 0.947 241 D HN 0.476 nan 8.370 nan 0.000 0.494 242 Q N 0.371 120.149 119.800 -0.037 0.000 2.271 242 Q HA 0.223 4.565 4.340 0.003 0.000 0.258 242 Q C -1.903 174.001 176.000 -0.159 0.000 0.936 242 Q CA -1.837 53.921 55.803 -0.074 0.000 0.909 242 Q CB 1.759 30.455 28.738 -0.070 0.000 1.253 242 Q HN -0.076 nan 8.270 nan 0.000 0.440 243 P HA -0.198 nan 4.420 nan 0.000 0.217 243 P C 1.370 178.129 177.300 -0.901 0.000 1.151 243 P CA 0.941 63.726 63.100 -0.524 0.000 0.849 243 P CB 0.175 31.654 31.700 -0.368 0.000 0.787 244 I N -0.335 119.958 120.570 -0.461 0.000 2.286 244 I HA -0.254 3.917 4.170 0.003 0.000 0.248 244 I C 2.026 178.014 176.117 -0.216 0.000 1.115 244 I CA 1.709 62.846 61.300 -0.272 0.000 1.392 244 I CB -0.876 37.088 38.000 -0.059 0.000 1.065 244 I HN -0.043 nan 8.210 nan 0.000 0.418 245 Q N 0.033 119.719 119.800 -0.190 0.000 2.119 245 Q HA -0.150 4.191 4.340 0.003 0.000 0.201 245 Q C 2.333 178.256 176.000 -0.128 0.000 0.972 245 Q CA 1.944 57.671 55.803 -0.126 0.000 0.847 245 Q CB -0.218 28.461 28.738 -0.099 0.000 0.903 245 Q HN 0.549 nan 8.270 nan 0.000 0.433 246 I N -0.097 120.359 120.570 -0.191 0.000 2.179 246 I HA -0.293 3.879 4.170 0.003 0.000 0.242 246 I C 1.832 177.923 176.117 -0.043 0.000 1.088 246 I CA 1.187 62.425 61.300 -0.104 0.000 1.357 246 I CB -0.393 37.541 38.000 -0.110 0.000 1.051 246 I HN 0.190 nan 8.210 nan 0.000 0.409 247 Y N 1.221 121.484 120.300 -0.062 0.000 2.224 247 Y HA -0.164 4.388 4.550 0.003 0.000 0.289 247 Y C 2.633 178.448 175.900 -0.141 0.000 1.146 247 Y CA 0.502 58.533 58.100 -0.114 0.000 1.182 247 Y CB -1.046 37.362 38.460 -0.088 0.000 0.983 247 Y HN 0.201 nan 8.280 nan 0.000 0.524 248 E N 0.682 120.904 120.200 0.036 0.000 2.110 248 E HA -0.187 4.165 4.350 0.003 0.000 0.193 248 E C 1.954 178.518 176.600 -0.061 0.000 0.988 248 E CA 1.137 57.526 56.400 -0.018 0.000 0.804 248 E CB -0.216 29.471 29.700 -0.022 0.000 0.745 248 E HN 0.506 nan 8.360 nan 0.000 0.458 249 K N 0.491 120.849 120.400 -0.070 0.000 2.057 249 K HA -0.043 4.279 4.320 0.003 0.000 0.206 249 K C 2.297 178.716 176.600 -0.302 0.000 1.050 249 K CA 0.814 57.063 56.287 -0.063 0.000 0.935 249 K CB -0.135 32.416 32.500 0.084 0.000 0.715 249 K HN 0.051 nan 8.250 nan 0.000 0.439 250 I N 0.899 121.145 120.570 -0.542 0.000 2.163 250 I HA -0.256 3.916 4.170 0.003 0.000 0.243 250 I C 2.154 178.022 176.117 -0.415 0.000 1.085 250 I CA 1.237 62.022 61.300 -0.858 0.000 1.347 250 I CB -0.304 37.377 38.000 -0.532 0.000 1.044 250 I HN 0.049 nan 8.210 nan 0.000 0.408 251 V N -1.923 117.839 119.914 -0.254 0.000 3.461 251 V HA -0.036 4.086 4.120 0.003 0.000 0.267 251 V C 2.285 178.323 176.094 -0.093 0.000 1.186 251 V CA 1.198 63.392 62.300 -0.175 0.000 1.154 251 V CB -0.628 31.110 31.823 -0.142 0.000 0.802 251 V HN 0.493 nan 8.190 nan 0.000 0.474 252 S N 0.737 116.393 115.700 -0.074 0.000 2.474 252 S HA 0.171 4.642 4.470 0.003 0.000 0.235 252 S C 1.902 176.509 174.600 0.011 0.000 0.997 252 S CA 1.025 59.211 58.200 -0.024 0.000 0.949 252 S CB -0.572 62.620 63.200 -0.013 0.000 0.766 252 S HN 1.922 nan 8.310 nan 0.000 0.517 253 G N 0.756 109.580 108.800 0.040 0.000 2.143 253 G HA2 -0.248 3.713 3.960 0.003 0.000 0.248 253 G HA3 -0.248 3.713 3.960 0.003 0.000 0.248 253 G C -0.178 174.780 174.900 0.096 0.000 0.991 253 G CA 0.401 45.554 45.100 0.089 0.000 0.689 253 G HN 0.634 nan 8.290 nan 0.000 0.522 254 K N -0.330 120.132 120.400 0.104 0.000 2.345 254 K HA 0.699 5.020 4.320 0.003 0.000 0.255 254 K C -0.588 176.064 176.600 0.087 0.000 0.934 254 K CA -0.839 55.486 56.287 0.064 0.000 0.801 254 K CB 3.080 35.595 32.500 0.024 0.000 1.137 254 K HN 0.125 nan 8.250 nan 0.000 0.424 255 V N 2.504 122.362 119.914 -0.094 0.000 2.808 255 V HA 0.464 4.585 4.120 0.003 0.000 0.308 255 V C -0.674 175.082 176.094 -0.563 0.000 1.099 255 V CA -1.092 61.000 62.300 -0.348 0.000 0.920 255 V CB 2.006 33.539 31.823 -0.482 0.000 1.014 255 V HN 0.717 nan 8.190 nan 0.000 0.425 256 R N 2.670 122.846 120.500 -0.540 0.000 2.589 256 R HA 0.757 5.099 4.340 0.003 0.000 0.293 256 R C -1.618 174.362 176.300 -0.534 0.000 0.963 256 R CA -0.471 55.335 56.100 -0.491 0.000 0.905 256 R CB 1.952 32.112 30.300 -0.232 0.000 1.144 256 R HN 0.544 nan 8.270 nan 0.000 0.459 257 F N 1.537 121.420 119.950 -0.112 0.000 2.480 257 F HA 0.422 4.950 4.527 0.002 0.000 0.329 257 F C -1.680 173.812 175.800 -0.513 0.000 1.091 257 F CA -2.893 54.874 58.000 -0.388 0.000 0.972 257 F CB 0.660 39.483 39.000 -0.295 0.000 1.150 257 F HN 0.267 nan 8.300 nan 0.000 0.467 258 P HA 0.061 nan 4.420 nan 0.000 0.268 258 P C 0.581 177.598 177.300 -0.472 0.000 1.208 258 P CA 0.023 62.739 63.100 -0.638 0.000 0.777 258 P CB 0.604 31.624 31.700 -1.133 0.000 0.875 259 S N 0.826 116.394 115.700 -0.220 0.000 2.447 259 S HA -0.203 4.269 4.470 0.003 0.000 0.233 259 S C 1.508 176.096 174.600 -0.021 0.000 1.006 259 S CA 1.218 59.371 58.200 -0.077 0.000 0.957 259 S CB -1.247 61.949 63.200 -0.008 0.000 0.773 259 S HN 0.717 nan 8.310 nan 0.000 0.507 260 H N -0.603 118.480 119.070 0.022 0.000 2.555 260 H HA 0.348 4.906 4.556 0.003 0.000 0.269 260 H C -0.064 175.378 175.328 0.190 0.000 0.988 260 H CA -0.466 55.631 56.048 0.082 0.000 1.178 260 H CB -0.659 29.146 29.762 0.071 0.000 1.373 260 H HN 0.261 nan 8.280 nan 0.000 0.588 261 F N 3.011 122.763 119.950 -0.330 0.000 2.538 261 F HA 0.097 4.626 4.527 0.003 0.000 0.371 261 F C 1.003 176.718 175.800 -0.141 0.000 1.087 261 F CA -0.686 57.162 58.000 -0.254 0.000 1.250 261 F CB 0.235 38.996 39.000 -0.397 0.000 1.110 261 F HN 0.310 nan 8.300 nan 0.000 0.570 262 S N 1.799 117.519 115.700 0.034 0.000 2.563 262 S HA 0.004 4.476 4.470 0.003 0.000 0.284 262 S C 1.315 175.888 174.600 -0.045 0.000 1.331 262 S CA -0.221 57.989 58.200 0.017 0.000 1.047 262 S CB 0.824 64.062 63.200 0.063 0.000 0.859 262 S HN 0.594 nan 8.310 nan 0.000 0.514 263 S N 1.814 117.503 115.700 -0.018 0.000 2.374 263 S HA -0.152 4.320 4.470 0.003 0.000 0.227 263 S C 1.418 175.987 174.600 -0.052 0.000 1.037 263 S CA 1.729 59.906 58.200 -0.039 0.000 1.024 263 S CB -0.676 62.521 63.200 -0.006 0.000 0.861 263 S HN 0.838 nan 8.310 nan 0.000 0.456 264 D N 0.877 121.289 120.400 0.021 0.000 2.117 264 D HA -0.063 4.579 4.640 0.003 0.000 0.197 264 D C 1.890 178.168 176.300 -0.037 0.000 0.987 264 D CA 0.582 54.658 54.000 0.126 0.000 0.829 264 D CB -0.458 40.495 40.800 0.256 0.000 0.961 264 D HN 0.236 nan 8.370 nan 0.000 0.460 265 L N 1.371 122.413 121.223 -0.303 0.000 2.017 265 L HA -0.132 4.210 4.340 0.003 0.000 0.208 265 L C 1.873 178.291 176.870 -0.753 0.000 1.073 265 L CA 1.794 56.083 54.840 -0.918 0.000 0.745 265 L CB -0.399 41.038 42.059 -1.037 0.000 0.894 265 L HN -0.145 nan 8.230 nan 0.000 0.432 266 K N -0.579 119.459 120.400 -0.604 0.000 2.063 266 K HA -0.236 4.085 4.320 0.003 0.000 0.208 266 K C 1.876 178.137 176.600 -0.564 0.000 1.048 266 K CA 1.804 57.567 56.287 -0.873 0.000 0.928 266 K CB -0.313 31.750 32.500 -0.729 0.000 0.713 266 K HN 0.479 nan 8.250 nan 0.000 0.442 267 D N 0.988 121.214 120.400 -0.289 0.000 2.117 267 D HA -0.134 4.508 4.640 0.003 0.000 0.198 267 D C 1.874 178.051 176.300 -0.205 0.000 0.982 267 D CA 0.559 54.489 54.000 -0.116 0.000 0.828 267 D CB 0.090 40.937 40.800 0.078 0.000 0.967 267 D HN 0.033 nan 8.370 nan 0.000 0.464 268 L N 0.213 121.165 121.223 -0.451 0.000 2.012 268 L HA -0.167 4.174 4.340 0.003 0.000 0.210 268 L C 2.192 178.782 176.870 -0.467 0.000 1.073 268 L CA 1.265 55.645 54.840 -0.768 0.000 0.748 268 L CB -0.308 41.182 42.059 -0.948 0.000 0.891 268 L HN 0.255 nan 8.230 nan 0.000 0.431 269 L N -0.757 120.213 121.223 -0.422 0.000 2.093 269 L HA -0.200 4.142 4.340 0.003 0.000 0.208 269 L C 2.764 179.591 176.870 -0.072 0.000 1.085 269 L CA 0.963 55.675 54.840 -0.214 0.000 0.755 269 L CB -0.494 41.496 42.059 -0.115 0.000 0.904 269 L HN 0.238 nan 8.230 nan 0.000 0.435 270 R N 0.199 120.666 120.500 -0.054 0.000 2.120 270 R HA -0.143 4.199 4.340 0.003 0.000 0.234 270 R C 1.896 178.150 176.300 -0.076 0.000 1.123 270 R CA 1.701 57.823 56.100 0.037 0.000 0.975 270 R CB -0.237 30.091 30.300 0.047 0.000 0.866 270 R HN 0.467 nan 8.270 nan 0.000 0.446 271 N N -0.184 118.365 118.700 -0.252 0.000 2.300 271 N HA -0.026 4.716 4.740 0.003 0.000 0.179 271 N C 1.533 176.928 175.510 -0.193 0.000 1.016 271 N CA 0.560 53.366 53.050 -0.407 0.000 0.876 271 N CB 0.153 37.913 38.487 -1.213 0.000 0.979 271 N HN 0.094 nan 8.380 nan 0.000 0.432 272 L N 0.154 121.297 121.223 -0.134 0.000 2.131 272 L HA 0.030 4.372 4.340 0.003 0.000 0.206 272 L C 0.738 177.601 176.870 -0.013 0.000 1.087 272 L CA 0.732 55.586 54.840 0.025 0.000 0.767 272 L CB -0.078 41.996 42.059 0.024 0.000 0.917 272 L HN 0.182 nan 8.230 nan 0.000 0.441 273 L N 0.752 121.878 121.223 -0.162 0.000 2.998 273 L HA 0.134 4.475 4.340 0.003 0.000 0.234 273 L C 0.059 176.961 176.870 0.053 0.000 1.350 273 L CA -0.319 54.254 54.840 -0.444 0.000 1.202 273 L CB -0.180 41.608 42.059 -0.451 0.000 1.583 273 L HN 0.171 nan 8.230 nan 0.000 0.456 274 Q N -0.137 119.830 119.800 0.278 0.000 2.296 274 Q HA 0.170 4.512 4.340 0.003 0.000 0.257 274 Q C 0.623 176.893 176.000 0.449 0.000 0.942 274 Q CA -0.098 55.893 55.803 0.313 0.000 0.939 274 Q CB 1.856 30.716 28.738 0.204 0.000 1.198 274 Q HN 0.168 nan 8.270 nan 0.000 0.429 275 V N 2.597 122.713 119.914 0.337 0.000 2.490 275 V HA -0.114 4.008 4.120 0.003 0.000 0.250 275 V C 0.645 176.786 176.094 0.078 0.000 1.061 275 V CA 1.604 63.992 62.300 0.147 0.000 1.064 275 V CB -0.378 31.490 31.823 0.075 0.000 0.670 275 V HN 0.794 nan 8.190 nan 0.000 0.461 276 D N 0.203 120.665 120.400 0.105 0.000 2.336 276 D HA 0.140 4.781 4.640 0.003 0.000 0.249 276 D C 1.067 177.429 176.300 0.102 0.000 1.213 276 D CA 0.155 54.203 54.000 0.080 0.000 0.870 276 D CB 1.212 42.058 40.800 0.077 0.000 1.076 276 D HN 0.142 nan 8.370 nan 0.000 0.483 277 L N 2.712 123.981 121.223 0.077 0.000 2.127 277 L HA -0.204 4.138 4.340 0.003 0.000 0.211 277 L C 2.368 179.296 176.870 0.096 0.000 1.089 277 L CA 1.538 56.432 54.840 0.090 0.000 0.757 277 L CB -0.387 41.704 42.059 0.053 0.000 0.899 277 L HN 0.495 nan 8.230 nan 0.000 0.434 278 T N -3.996 110.604 114.554 0.077 0.000 3.148 278 T HA -0.031 4.321 4.350 0.003 0.000 0.253 278 T C 1.392 176.146 174.700 0.091 0.000 1.134 278 T CA 0.420 62.562 62.100 0.070 0.000 1.051 278 T CB 0.035 68.933 68.868 0.051 0.000 0.959 278 T HN 0.285 nan 8.240 nan 0.000 0.525 279 K N -0.175 120.296 120.400 0.117 0.000 2.438 279 K HA 0.259 4.580 4.320 0.003 0.000 0.206 279 K C 0.659 177.382 176.600 0.205 0.000 1.081 279 K CA -0.420 55.955 56.287 0.146 0.000 1.053 279 K CB 0.883 33.455 32.500 0.121 0.000 0.908 279 K HN 0.188 nan 8.250 nan 0.000 0.556 280 R N 1.371 121.998 120.500 0.213 0.000 2.298 280 R HA 0.134 4.475 4.340 0.003 0.000 0.310 280 R C -0.656 175.839 176.300 0.326 0.000 1.068 280 R CA -0.449 55.811 56.100 0.266 0.000 0.957 280 R CB 0.315 30.786 30.300 0.285 0.000 1.003 280 R HN -0.247 nan 8.270 nan 0.000 0.454 281 F N 2.688 122.665 119.950 0.046 0.000 2.602 281 F HA 0.120 4.648 4.527 0.002 0.000 0.367 281 F C 1.772 177.452 175.800 -0.200 0.000 1.126 281 F CA 1.472 59.441 58.000 -0.053 0.000 1.321 281 F CB 0.830 39.807 39.000 -0.037 0.000 1.094 281 F HN 0.902 nan 8.300 nan 0.000 0.594 282 G N 2.538 111.129 108.800 -0.349 0.000 2.299 282 G HA2 -0.375 3.587 3.960 0.003 0.000 0.237 282 G HA3 -0.375 3.587 3.960 0.003 0.000 0.237 282 G C 0.954 175.700 174.900 -0.257 0.000 1.027 282 G CA 0.453 45.037 45.100 -0.860 0.000 0.619 282 G HN 0.653 nan 8.290 nan 0.000 0.513 283 N N 0.179 118.868 118.700 -0.019 0.000 2.187 283 N HA 0.409 5.151 4.740 0.003 0.000 0.212 283 N C 0.913 176.440 175.510 0.028 0.000 1.152 283 N CA -0.041 53.054 53.050 0.075 0.000 0.872 283 N CB 0.069 38.647 38.487 0.151 0.000 1.025 283 N HN 0.559 nan 8.380 nan 0.000 0.514 284 L N 0.355 121.562 121.223 -0.027 0.000 2.569 284 L HA 0.328 4.670 4.340 0.003 0.000 0.247 284 L C 1.848 178.683 176.870 -0.058 0.000 1.135 284 L CA -0.834 53.986 54.840 -0.034 0.000 0.812 284 L CB 0.374 42.399 42.059 -0.057 0.000 1.431 284 L HN 0.003 nan 8.230 nan 0.000 0.499 285 K N -0.074 120.295 120.400 -0.052 0.000 2.148 285 K HA -0.129 4.193 4.320 0.003 0.000 0.204 285 K C 0.943 177.501 176.600 -0.071 0.000 1.050 285 K CA 1.755 58.013 56.287 -0.048 0.000 0.942 285 K CB -0.549 31.931 32.500 -0.033 0.000 0.724 285 K HN 0.504 nan 8.250 nan 0.000 0.446 286 N N 0.854 119.489 118.700 -0.109 0.000 2.461 286 N HA 0.042 4.784 4.740 0.003 0.000 0.188 286 N C 0.950 176.362 175.510 -0.164 0.000 1.134 286 N CA 0.645 53.616 53.050 -0.132 0.000 0.878 286 N CB 0.546 38.939 38.487 -0.157 0.000 0.972 286 N HN 0.494 nan 8.380 nan 0.000 0.456 287 G N 0.650 109.352 108.800 -0.164 0.000 2.629 287 G HA2 -0.410 3.551 3.960 0.003 0.000 0.313 287 G HA3 -0.410 3.551 3.960 0.003 0.000 0.313 287 G C 0.956 175.672 174.900 -0.307 0.000 1.217 287 G CA 0.421 45.420 45.100 -0.169 0.000 0.994 287 G HN 0.212 nan 8.290 nan 0.000 0.549 288 V N 1.759 121.509 119.914 -0.273 0.000 2.626 288 V HA -0.074 4.047 4.120 0.003 0.000 0.252 288 V C 2.410 178.274 176.094 -0.384 0.000 1.067 288 V CA 2.901 64.958 62.300 -0.405 0.000 1.081 288 V CB -0.769 30.938 31.823 -0.194 0.000 0.686 288 V HN 0.624 nan 8.190 nan 0.000 0.468 289 N N -0.161 118.361 118.700 -0.296 0.000 2.381 289 N HA -0.150 4.591 4.740 0.003 0.000 0.182 289 N C 1.255 176.611 175.510 -0.257 0.000 1.025 289 N CA 1.171 54.059 53.050 -0.270 0.000 0.888 289 N CB -0.073 38.297 38.487 -0.194 0.000 0.965 289 N HN 0.516 nan 8.380 nan 0.000 0.438 290 D N 0.913 121.100 120.400 -0.356 0.000 2.178 290 D HA -0.084 4.557 4.640 0.003 0.000 0.201 290 D C 1.851 178.003 176.300 -0.246 0.000 0.980 290 D CA 0.797 54.499 54.000 -0.497 0.000 0.842 290 D CB 0.043 40.197 40.800 -1.076 0.000 0.948 290 D HN 0.374 nan 8.370 nan 0.000 0.472 291 I N 0.702 121.167 120.570 -0.175 0.000 2.277 291 I HA -0.165 4.006 4.170 0.003 0.000 0.243 291 I C 2.334 178.528 176.117 0.128 0.000 1.094 291 I CA 0.786 62.148 61.300 0.103 0.000 1.393 291 I CB -0.082 37.863 38.000 -0.092 0.000 1.078 291 I HN -0.171 nan 8.210 nan 0.000 0.417 292 K N 0.766 121.043 120.400 -0.204 0.000 2.147 292 K HA -0.116 4.205 4.320 0.003 0.000 0.205 292 K C 1.248 177.960 176.600 0.188 0.000 1.049 292 K CA 1.121 57.220 56.287 -0.313 0.000 0.936 292 K CB -0.152 31.827 32.500 -0.868 0.000 0.722 292 K HN 0.318 nan 8.250 nan 0.000 0.446 293 N N 0.005 118.790 118.700 0.143 0.000 2.280 293 N HA -0.072 4.670 4.740 0.003 0.000 0.192 293 N C 0.127 175.807 175.510 0.283 0.000 1.109 293 N CA 0.169 53.335 53.050 0.194 0.000 0.855 293 N CB 0.036 38.563 38.487 0.066 0.000 0.974 293 N HN 0.225 nan 8.380 nan 0.000 0.482 294 H N 2.090 121.361 119.070 0.336 0.000 2.815 294 H HA 0.054 4.611 4.556 0.003 0.000 0.350 294 H C 0.857 176.389 175.328 0.339 0.000 1.080 294 H CA 0.753 57.025 56.048 0.373 0.000 1.433 294 H CB 1.075 31.134 29.762 0.494 0.000 1.432 294 H HN -0.045 nan 8.280 nan 0.000 0.592 295 K N 3.125 123.557 120.400 0.054 0.000 2.160 295 K HA -0.234 4.088 4.320 0.003 0.000 0.206 295 K C 1.892 178.658 176.600 0.277 0.000 1.047 295 K CA 1.709 58.072 56.287 0.126 0.000 0.930 295 K CB -0.134 32.353 32.500 -0.021 0.000 0.720 295 K HN 0.619 nan 8.250 nan 0.000 0.450 296 W N 0.436 121.924 121.300 0.313 0.000 2.364 296 W HA -0.146 4.516 4.660 0.003 0.000 0.281 296 W C 0.892 177.314 176.519 -0.161 0.000 1.219 296 W CA 1.211 58.539 57.345 -0.029 0.000 1.220 296 W CB -0.079 29.228 29.460 -0.254 0.000 1.127 296 W HN -0.059 nan 8.180 nan 0.000 0.556 297 F N 0.032 120.119 119.950 0.227 0.000 2.660 297 F HA 0.280 4.809 4.527 0.003 0.000 0.302 297 F C 2.078 177.869 175.800 -0.014 0.000 1.103 297 F CA 0.384 58.409 58.000 0.043 0.000 1.340 297 F CB -1.026 38.189 39.000 0.359 0.000 1.048 297 F HN -0.073 nan 8.300 nan 0.000 0.551 298 A N 0.026 122.917 122.820 0.119 0.000 1.948 298 A HA -0.240 4.082 4.320 0.003 0.000 0.220 298 A C 2.278 179.857 177.584 -0.008 0.000 1.177 298 A CA 2.379 54.459 52.037 0.072 0.000 0.636 298 A CB -1.214 17.807 19.000 0.035 0.000 0.815 298 A HN 0.377 nan 8.150 nan 0.000 0.449 299 T N -3.347 111.150 114.554 -0.095 0.000 3.148 299 T HA 0.124 4.476 4.350 0.003 0.000 0.253 299 T C 0.522 175.120 174.700 -0.171 0.000 1.134 299 T CA 0.769 62.791 62.100 -0.131 0.000 1.051 299 T CB -0.488 68.276 68.868 -0.173 0.000 0.959 299 T HN 0.199 nan 8.240 nan 0.000 0.525 300 T N 3.465 117.886 114.554 -0.221 0.000 2.728 300 T HA 0.233 4.585 4.350 0.003 0.000 0.296 300 T C -0.556 173.870 174.700 -0.458 0.000 0.940 300 T CA -0.517 61.325 62.100 -0.430 0.000 1.013 300 T CB 0.967 69.407 68.868 -0.714 0.000 0.912 300 T HN 0.194 nan 8.240 nan 0.000 0.484 301 D N 2.511 122.732 120.400 -0.299 0.000 2.411 301 D HA 0.121 4.762 4.640 0.003 0.000 0.225 301 D C 0.290 176.521 176.300 -0.115 0.000 1.156 301 D CA -0.631 53.287 54.000 -0.137 0.000 0.874 301 D CB 0.439 41.210 40.800 -0.048 0.000 1.034 301 D HN 0.597 nan 8.370 nan 0.000 0.502 302 W N 3.466 124.786 121.300 0.033 0.000 2.358 302 W HA -0.126 4.536 4.660 0.004 0.000 0.303 302 W C 2.157 178.720 176.519 0.074 0.000 1.208 302 W CA -0.035 57.332 57.345 0.037 0.000 1.274 302 W CB -0.018 29.444 29.460 0.004 0.000 1.138 302 W HN 0.445 nan 8.180 nan 0.000 0.515 303 I N 0.208 120.936 120.570 0.264 0.000 2.315 303 I HA -0.218 3.954 4.170 0.003 0.000 0.248 303 I C 2.444 178.670 176.117 0.181 0.000 1.117 303 I CA 1.651 63.060 61.300 0.182 0.000 1.404 303 I CB -1.910 36.152 38.000 0.103 0.000 1.071 303 I HN -0.016 nan 8.210 nan 0.000 0.419 304 A N 1.057 123.952 122.820 0.125 0.000 1.969 304 A HA -0.125 4.197 4.320 0.003 0.000 0.218 304 A C 2.252 179.922 177.584 0.142 0.000 1.169 304 A CA 0.965 53.062 52.037 0.099 0.000 0.635 304 A CB -0.425 18.608 19.000 0.056 0.000 0.810 304 A HN 0.239 nan 8.150 nan 0.000 0.445 305 I N -1.473 119.192 120.570 0.159 0.000 2.142 305 I HA -0.235 3.937 4.170 0.003 0.000 0.240 305 I C 2.400 178.733 176.117 0.361 0.000 1.078 305 I CA 1.734 63.166 61.300 0.221 0.000 1.343 305 I CB -1.487 36.563 38.000 0.083 0.000 1.046 305 I HN 0.576 nan 8.210 nan 0.000 0.405 306 Y N 2.189 122.629 120.300 0.233 0.000 2.114 306 Y HA -0.299 4.253 4.550 0.003 0.000 0.282 306 Y C 2.596 178.446 175.900 -0.083 0.000 1.165 306 Y CA 1.968 60.128 58.100 0.100 0.000 1.148 306 Y CB -0.365 38.063 38.460 -0.054 0.000 0.972 306 Y HN 0.285 nan 8.280 nan 0.000 0.504 307 Q N 0.135 119.913 119.800 -0.037 0.000 2.472 307 Q HA 0.025 4.367 4.340 0.003 0.000 0.208 307 Q C -0.048 175.823 176.000 -0.216 0.000 0.958 307 Q CA 0.613 56.314 55.803 -0.169 0.000 0.932 307 Q CB 0.113 28.853 28.738 0.003 0.000 1.007 307 Q HN 0.453 nan 8.270 nan 0.000 0.508 308 R N -0.432 119.972 120.500 -0.161 0.000 3.418 308 R HA -0.197 4.144 4.340 0.003 0.000 0.274 308 R C 0.162 176.403 176.300 -0.099 0.000 1.108 308 R CA 0.586 56.486 56.100 -0.333 0.000 0.741 308 R CB -1.624 28.229 30.300 -0.745 0.000 1.223 308 R HN 0.104 nan 8.270 nan 0.000 0.434 309 K N 0.030 120.458 120.400 0.047 0.000 2.358 309 K HA 0.175 4.497 4.320 0.003 0.000 0.200 309 K C 0.218 176.879 176.600 0.102 0.000 1.030 309 K CA 0.065 56.382 56.287 0.051 0.000 1.097 309 K CB 1.071 33.584 32.500 0.022 0.000 0.862 309 K HN -0.017 nan 8.250 nan 0.000 0.534 310 V N 1.977 122.020 119.914 0.215 0.000 2.546 310 V HA 0.083 4.205 4.120 0.003 0.000 0.284 310 V C 0.305 176.473 176.094 0.124 0.000 1.050 310 V CA -0.598 61.801 62.300 0.164 0.000 0.981 310 V CB 1.371 33.320 31.823 0.210 0.000 0.990 310 V HN 0.165 nan 8.190 nan 0.000 0.474 311 E N 2.678 122.840 120.200 -0.065 0.000 2.299 311 E HA 0.386 4.738 4.350 0.003 0.000 0.272 311 E C 0.141 176.455 176.600 -0.477 0.000 1.043 311 E CA -0.402 55.891 56.400 -0.178 0.000 0.895 311 E CB 0.900 30.494 29.700 -0.177 0.000 1.011 311 E HN 0.866 nan 8.360 nan 0.000 0.432 312 A N 5.865 128.326 122.820 -0.600 0.000 2.492 312 A HA 0.156 4.478 4.320 0.003 0.000 0.254 312 A C -1.662 175.377 177.584 -0.908 0.000 1.091 312 A CA -1.115 50.189 52.037 -1.221 0.000 0.768 312 A CB 0.104 18.632 19.000 -0.787 0.000 1.028 312 A HN 0.545 nan 8.150 nan 0.000 0.498 313 P HA -0.014 nan 4.420 nan 0.000 0.226 313 P C -0.272 176.708 177.300 -0.534 0.000 1.146 313 P CA 1.221 63.900 63.100 -0.701 0.000 0.773 313 P CB -0.046 31.207 31.700 -0.745 0.000 0.772 314 F N -0.720 118.746 119.950 -0.807 0.000 2.635 314 F HA 0.517 5.046 4.527 0.003 0.000 0.314 314 F C -1.947 173.629 175.800 -0.373 0.000 1.119 314 F CA -1.135 56.550 58.000 -0.526 0.000 1.000 314 F CB 1.282 39.967 39.000 -0.526 0.000 1.278 314 F HN -0.424 nan 8.300 nan 0.000 0.446 315 I N 6.367 126.301 120.570 -1.059 0.000 2.512 315 I HA 0.352 4.524 4.170 0.003 0.000 0.287 315 I C -2.381 173.132 176.117 -1.006 0.000 1.069 315 I CA -1.863 58.981 61.300 -0.761 0.000 1.056 315 I CB 2.269 40.026 38.000 -0.405 0.000 1.229 315 I HN 0.432 nan 8.210 nan 0.000 0.429 316 P HA 0.205 nan 4.420 nan 0.000 0.268 316 P C -0.329 176.804 177.300 -0.278 0.000 1.208 316 P CA -0.160 62.636 63.100 -0.507 0.000 0.777 316 P CB 0.436 32.003 31.700 -0.222 0.000 0.875 317 K N -0.069 120.226 120.400 -0.176 0.000 2.098 317 K HA 0.798 5.120 4.320 0.003 0.000 0.258 317 K C -0.455 176.128 176.600 -0.028 0.000 0.973 317 K CA -0.161 56.067 56.287 -0.098 0.000 0.898 317 K CB 0.556 33.008 32.500 -0.079 0.000 1.057 317 K HN 0.526 nan 8.250 nan 0.000 0.447 318 F N -0.899 119.042 119.950 -0.014 0.000 2.628 318 F HA 0.741 5.270 4.527 0.003 0.000 0.309 318 F C 0.166 175.978 175.800 0.020 0.000 1.108 318 F CA -0.876 57.138 58.000 0.023 0.000 0.971 318 F CB 0.765 nan 39.000 nan 0.000 1.279 318 F HN 0.934 nan 8.300 nan 0.000 0.441 319 K N 2.045 122.466 120.400 0.035 0.000 2.432 319 K HA 0.770 5.092 4.320 0.003 0.000 0.226 319 K C 0.591 177.210 176.600 0.031 0.000 1.057 319 K CA -0.064 56.240 56.287 0.028 0.000 1.034 319 K CB 0.630 nan 32.500 nan 0.000 1.561 319 K HN 2.988 nan 8.250 nan 0.000 0.492 320 G N 2.429 111.246 108.800 0.028 0.000 2.795 320 G HA2 -0.112 3.850 3.960 0.003 0.000 0.664 320 G HA3 -0.112 3.850 3.960 0.003 0.000 0.664 320 G C -2.459 172.456 174.900 0.025 0.000 1.381 320 G CA -0.413 44.703 45.100 0.028 0.000 0.853 320 G HN 0.759 nan 8.290 nan 0.000 0.545 321 P HA 0.430 nan 4.420 nan 0.000 0.271 321 P C 1.054 178.217 177.300 -0.228 0.000 1.218 321 P CA 1.489 64.573 63.100 -0.026 0.000 0.780 321 P CB 0.803 32.550 31.700 0.077 0.000 0.901 322 G N 1.477 110.013 108.800 -0.440 0.000 2.162 322 G HA2 -0.259 3.703 3.960 0.003 0.000 0.260 322 G HA3 -0.259 3.703 3.960 0.003 0.000 0.260 322 G C 0.015 174.822 174.900 -0.155 0.000 0.976 322 G CA 0.419 45.128 45.100 -0.651 0.000 0.655 322 G HN 0.791 nan 8.290 nan 0.000 0.533 323 D N 0.085 120.500 120.400 0.026 0.000 2.350 323 D HA 0.522 5.164 4.640 0.003 0.000 0.249 323 D C 1.426 177.871 176.300 0.241 0.000 1.119 323 D CA 0.687 54.751 54.000 0.107 0.000 0.886 323 D CB 0.672 41.532 40.800 0.101 0.000 1.195 323 D HN 0.287 nan 8.370 nan 0.000 0.437 324 T N -0.648 114.046 114.554 0.234 0.000 3.288 324 T HA 0.109 4.461 4.350 0.003 0.000 0.293 324 T C 1.309 176.246 174.700 0.394 0.000 1.008 324 T CA 0.026 62.358 62.100 0.387 0.000 0.929 324 T CB -0.318 68.684 68.868 0.223 0.000 1.152 324 T HN 0.298 nan 8.240 nan 0.000 0.517 325 S N 1.811 117.670 115.700 0.265 0.000 2.469 325 S HA -0.080 4.392 4.470 0.003 0.000 0.238 325 S C 1.512 176.227 174.600 0.192 0.000 0.998 325 S CA 0.372 58.690 58.200 0.196 0.000 0.957 325 S CB -0.549 62.731 63.200 0.134 0.000 0.764 325 S HN 0.475 nan 8.310 nan 0.000 0.514 326 N N 0.622 119.445 118.700 0.205 0.000 2.383 326 N HA 0.280 5.022 4.740 0.003 0.000 0.192 326 N C -0.977 174.384 175.510 -0.248 0.000 1.141 326 N CA 0.270 53.333 53.050 0.021 0.000 0.851 326 N CB -0.031 38.450 38.487 -0.010 0.000 0.976 326 N HN 0.419 nan 8.380 nan 0.000 0.465 327 F N 0.354 120.402 119.950 0.163 0.000 2.546 327 F HA 0.307 4.836 4.527 0.003 0.000 0.320 327 F C 0.724 176.611 175.800 0.144 0.000 1.076 327 F CA -1.177 56.930 58.000 0.178 0.000 0.928 327 F CB 1.253 40.386 39.000 0.222 0.000 1.189 327 F HN -0.252 nan 8.300 nan 0.000 0.465 328 D N 0.977 121.562 120.400 0.310 0.000 2.360 328 D HA 0.096 4.738 4.640 0.003 0.000 0.242 328 D C -0.723 175.640 176.300 0.106 0.000 1.184 328 D CA 0.134 54.203 54.000 0.116 0.000 0.930 328 D CB 0.682 41.451 40.800 -0.052 0.000 1.161 328 D HN 0.368 nan 8.370 nan 0.000 0.447 329 D N 0.470 120.844 120.400 -0.044 0.000 2.225 329 D HA 0.229 4.871 4.640 0.003 0.000 0.248 329 D C -0.409 175.770 176.300 -0.200 0.000 1.096 329 D CA 0.024 54.019 54.000 -0.010 0.000 0.863 329 D CB 0.593 41.400 40.800 0.012 0.000 1.156 329 D HN 0.215 nan 8.370 nan 0.000 0.450 330 Y N 0.215 120.553 120.300 0.064 0.000 2.509 330 Y HA 0.179 4.731 4.550 0.003 0.000 0.341 330 Y C 1.108 177.031 175.900 0.037 0.000 1.038 330 Y CA -0.973 57.156 58.100 0.048 0.000 1.089 330 Y CB 1.212 39.698 38.460 0.043 0.000 1.241 330 Y HN 0.134 nan 8.280 nan 0.000 0.468 331 E N 2.266 122.575 120.200 0.182 0.000 2.452 331 E HA -0.001 4.350 4.350 0.003 0.000 0.261 331 E C -0.628 176.039 176.600 0.111 0.000 0.987 331 E CA 0.087 56.556 56.400 0.115 0.000 0.926 331 E CB 0.591 30.344 29.700 0.089 0.000 0.934 331 E HN 0.462 nan 8.360 nan 0.000 0.452 332 E N 2.129 122.377 120.200 0.080 0.000 2.250 332 E HA 0.304 4.656 4.350 0.003 0.000 0.269 332 E C -0.471 176.158 176.600 0.049 0.000 1.018 332 E CA -0.358 56.080 56.400 0.064 0.000 0.873 332 E CB 1.655 31.390 29.700 0.058 0.000 1.134 332 E HN 0.444 nan 8.360 nan 0.000 0.403 333 E N 1.121 121.345 120.200 0.040 0.000 2.291 333 E HA 0.145 4.496 4.350 0.003 0.000 0.276 333 E C -1.134 175.486 176.600 0.033 0.000 0.896 333 E CA -0.559 55.861 56.400 0.033 0.000 0.774 333 E CB 1.564 31.281 29.700 0.027 0.000 1.227 333 E HN 0.131 nan 8.360 nan 0.000 0.413 334 E N 2.995 123.214 120.200 0.032 0.000 2.392 334 E HA 0.126 4.478 4.350 0.003 0.000 0.264 334 E C -0.294 176.328 176.600 0.036 0.000 1.024 334 E CA -0.274 56.147 56.400 0.035 0.000 0.903 334 E CB 0.519 30.239 29.700 0.033 0.000 0.963 334 E HN 0.389 nan 8.360 nan 0.000 0.432 335 I N 4.872 125.469 120.570 0.046 0.000 2.308 335 I HA 0.135 4.307 4.170 0.003 0.000 0.293 335 I C 0.480 176.628 176.117 0.051 0.000 1.078 335 I CA -0.039 61.294 61.300 0.054 0.000 1.292 335 I CB -0.108 37.946 38.000 0.089 0.000 1.423 335 I HN 0.242 nan 8.210 nan 0.000 0.493 336 R N 4.881 125.403 120.500 0.038 0.000 2.221 336 R HA 0.598 4.940 4.340 0.003 0.000 0.327 336 R C -0.250 176.073 176.300 0.038 0.000 1.033 336 R CA -0.491 55.630 56.100 0.034 0.000 0.887 336 R CB 1.587 31.901 30.300 0.024 0.000 1.057 336 R HN 0.334 nan 8.270 nan 0.000 0.455 340 N N 3.640 122.353 118.700 0.021 0.000 2.421 340 N HA 0.270 5.012 4.740 0.003 0.000 0.285 340 N C -0.738 174.785 175.510 0.022 0.000 1.027 340 N CA -0.268 52.794 53.050 0.020 0.000 0.918 340 N CB 2.062 40.558 38.487 0.016 0.000 1.152 340 N HN 0.309 nan 8.380 nan 0.000 0.485 341 E N 2.015 122.231 120.200 0.027 0.000 2.417 341 E HA -0.033 4.318 4.350 0.003 0.000 0.261 341 E C -0.609 176.007 176.600 0.027 0.000 1.000 341 E CA 0.153 56.571 56.400 0.030 0.000 0.919 341 E CB 0.444 30.168 29.700 0.038 0.000 0.955 341 E HN 0.187 nan 8.360 nan 0.000 0.455 342 K N 3.238 123.652 120.400 0.024 0.000 2.182 342 K HA 0.229 4.551 4.320 0.003 0.000 0.262 342 K C -0.044 176.597 176.600 0.067 0.000 0.957 342 K CA -0.620 55.684 56.287 0.028 0.000 0.842 342 K CB 1.465 33.968 32.500 0.006 0.000 1.099 342 K HN 0.750 nan 8.250 nan 0.000 0.438 343 C N 1.832 121.181 119.300 0.083 0.000 4.268 343 C HA -0.135 4.327 4.460 0.003 0.000 0.299 343 C C 1.914 177.012 174.990 0.180 0.000 1.429 343 C CA 0.531 59.633 59.018 0.140 0.000 2.018 343 C CB -2.494 25.425 27.740 0.299 0.000 1.277 343 C HN 1.124 nan 8.230 nan 0.000 0.767 344 G N 0.932 109.794 108.800 0.102 0.000 2.440 344 G HA2 -0.198 3.764 3.960 0.003 0.000 0.218 344 G HA3 -0.198 3.764 3.960 0.003 0.000 0.218 344 G C 1.554 176.497 174.900 0.072 0.000 1.154 344 G CA 1.210 46.368 45.100 0.098 0.000 0.767 344 G HN 0.676 nan 8.290 nan 0.000 0.552 345 K N 0.778 121.189 120.400 0.018 0.000 2.062 345 K HA 0.006 4.328 4.320 0.003 0.000 0.205 345 K C 2.243 178.799 176.600 -0.073 0.000 1.051 345 K CA 1.161 57.438 56.287 -0.017 0.000 0.941 345 K CB -0.446 32.036 32.500 -0.031 0.000 0.719 345 K HN 0.289 nan 8.250 nan 0.000 0.440 346 E N 0.353 120.459 120.200 -0.158 0.000 2.130 346 E HA -0.129 4.223 4.350 0.003 0.000 0.196 346 E C 0.836 177.110 176.600 -0.543 0.000 0.998 346 E CA 1.252 57.411 56.400 -0.401 0.000 0.806 346 E CB -0.174 29.157 29.700 -0.615 0.000 0.738 346 E HN 0.249 nan 8.360 nan 0.000 0.459 347 F N -0.387 119.553 119.950 -0.017 0.000 2.750 347 F HA 0.200 4.728 4.527 0.003 0.000 0.297 347 F C 1.669 177.510 175.800 0.068 0.000 1.138 347 F CA -0.130 57.877 58.000 0.012 0.000 1.346 347 F CB 0.174 39.130 39.000 -0.073 0.000 0.965 347 F HN -0.049 nan 8.300 nan 0.000 0.514 348 S N 0.021 115.804 115.700 0.139 0.000 2.406 348 S HA -0.214 4.257 4.470 0.003 0.000 0.228 348 S C 1.831 176.505 174.600 0.123 0.000 1.020 348 S CA 1.287 59.559 58.200 0.120 0.000 0.965 348 S CB -0.512 62.722 63.200 0.056 0.000 0.798 348 S HN 0.653 nan 8.310 nan 0.000 0.488 349 E N -0.159 120.103 120.200 0.104 0.000 2.347 349 E HA -0.001 4.350 4.350 0.003 0.000 0.196 349 E C 0.753 177.420 176.600 0.111 0.000 1.008 349 E CA -0.058 56.381 56.400 0.066 0.000 0.852 349 E CB -0.395 29.308 29.700 0.005 0.000 0.783 349 E HN 0.573 nan 8.360 nan 0.000 0.505 350 F N 0.000 119.993 119.950 0.072 0.000 2.286 350 F HA 0.000 4.529 4.527 0.003 0.000 0.279 350 F CA 0.000 58.047 58.000 0.078 0.000 1.383 350 F CB 0.000 39.074 39.000 0.124 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574