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 1cmk_1_E DATA FIRST_RESID 1 DATA SEQUENCE GNAAAAKKGS EQESVKEFLA KAKEDFLKKW ENPAQNTAHL DQFERIKTLG DATA SEQUENCE TGSFGRVMLV KHKETGNHFA MKILDKQKVV KLKQIEHTLN EKRILQAVNF DATA SEQUENCE PFLVKLEYSF KDNSNLYMVM EYVPGGEMFS HLRRIGRFSE PHARFYAAQI DATA SEQUENCE VLTFEYLHSL DLIYRDLKPE NLLIDQQGYI QVTDFGFAKR VKGRTWXLCG DATA SEQUENCE TPEYLAPEII LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI DATA SEQUENCE VSGKVRFPSH FSSDLKDLLR NLLQVDLTKR FGNLKDGVND 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 175.005 174.900 0.175 0.000 0.946 1 G CA 0.000 45.162 45.100 0.103 0.000 0.502 2 N N -1.167 117.669 118.700 0.226 0.000 2.251 2 N HA 0.364 5.105 4.740 0.001 0.000 0.181 2 N C 1.037 176.696 175.510 0.249 0.000 1.019 2 N CA 1.325 54.623 53.050 0.412 0.000 0.862 2 N CB 0.446 39.115 38.487 0.304 0.000 0.992 2 N HN 1.205 nan 8.380 nan 0.000 0.429 3 A N -1.228 121.682 122.820 0.151 0.000 2.554 3 A HA 0.713 5.033 4.320 0.001 0.000 0.203 3 A C 1.256 178.880 177.584 0.067 0.000 1.559 3 A CA 0.110 52.204 52.037 0.096 0.000 1.389 3 A CB -0.613 18.444 19.000 0.095 0.000 1.071 3 A HN 0.364 nan 8.150 nan 0.000 0.521 4 A N 0.234 123.095 122.820 0.067 0.000 1.827 4 A HA -0.044 4.276 4.320 0.001 0.000 0.262 4 A C 1.933 179.538 177.584 0.036 0.000 2.408 4 A CA 3.724 55.790 52.037 0.048 0.000 0.827 4 A CB -0.926 18.100 19.000 0.043 0.000 0.840 4 A HN 2.240 nan 8.150 nan 0.000 0.513 5 A N -3.671 119.169 122.820 0.034 0.000 2.497 5 A HA 0.725 5.046 4.320 0.001 0.000 0.186 5 A C 0.985 178.585 177.584 0.027 0.000 1.242 5 A CA 0.782 52.835 52.037 0.027 0.000 1.625 5 A CB -0.519 18.494 19.000 0.021 0.000 2.054 5 A HN 1.836 nan 8.150 nan 0.000 0.753 6 A N -0.047 122.785 122.820 0.021 0.000 3.290 6 A HA 0.562 4.882 4.320 0.001 0.000 0.297 6 A C 0.362 177.957 177.584 0.019 0.000 1.285 6 A CA -0.224 51.824 52.037 0.018 0.000 1.060 6 A CB -0.330 18.678 19.000 0.014 0.000 1.114 6 A HN 0.360 nan 8.150 nan 0.000 0.601 7 K N -0.207 120.207 120.400 0.024 0.000 2.502 7 K HA 0.073 4.394 4.320 0.001 0.000 0.211 7 K C 1.462 178.082 176.600 0.033 0.000 1.259 7 K CA 0.197 56.500 56.287 0.027 0.000 0.983 7 K CB 0.412 32.929 32.500 0.029 0.000 1.054 7 K HN 0.429 nan 8.250 nan 0.000 0.572 8 K N 1.752 122.173 120.400 0.035 0.000 2.107 8 K HA -0.159 4.162 4.320 0.001 0.000 0.211 8 K C 1.835 178.446 176.600 0.019 0.000 1.049 8 K CA 2.207 58.514 56.287 0.033 0.000 0.927 8 K CB -0.849 31.669 32.500 0.029 0.000 0.714 8 K HN 0.172 nan 8.250 nan 0.000 0.452 9 G N -0.203 108.606 108.800 0.015 0.000 2.545 9 G HA2 -0.349 3.611 3.960 0.001 0.000 0.217 9 G HA3 -0.349 3.611 3.960 0.001 0.000 0.217 9 G C 1.583 176.492 174.900 0.014 0.000 1.218 9 G CA 1.923 47.029 45.100 0.011 0.000 0.787 9 G HN 0.523 nan 8.290 nan 0.000 0.571 10 S N 1.382 117.094 115.700 0.019 0.000 2.387 10 S HA -0.222 4.248 4.470 0.001 0.000 0.230 10 S C 2.054 176.668 174.600 0.022 0.000 1.035 10 S CA 2.027 60.240 58.200 0.022 0.000 1.014 10 S CB -0.433 62.782 63.200 0.026 0.000 0.836 10 S HN 0.661 nan 8.310 nan 0.000 0.466 11 E N 1.763 121.977 120.200 0.024 0.000 2.033 11 E HA -0.252 4.098 4.350 0.001 0.000 0.199 11 E C 2.236 178.837 176.600 0.001 0.000 1.011 11 E CA 1.776 58.189 56.400 0.021 0.000 0.815 11 E CB -0.587 29.135 29.700 0.037 0.000 0.755 11 E HN 0.400 nan 8.360 nan 0.000 0.451 12 Q N -0.268 119.529 119.800 -0.005 0.000 2.167 12 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 12 Q C 2.043 178.045 176.000 0.004 0.000 0.970 12 Q CA 1.504 57.299 55.803 -0.013 0.000 0.855 12 Q CB -0.176 28.549 28.738 -0.022 0.000 0.911 12 Q HN 0.349 nan 8.270 nan 0.000 0.438 13 E N 0.253 120.460 120.200 0.012 0.000 2.047 13 E HA -0.064 4.287 4.350 0.001 0.000 0.191 13 E C 2.015 178.635 176.600 0.034 0.000 0.987 13 E CA 1.263 57.675 56.400 0.021 0.000 0.799 13 E CB -0.114 29.598 29.700 0.020 0.000 0.752 13 E HN 0.131 nan 8.360 nan 0.000 0.449 14 S N -0.421 115.300 115.700 0.035 0.000 2.348 14 S HA -0.138 4.332 4.470 0.001 0.000 0.221 14 S C 2.129 176.773 174.600 0.073 0.000 1.033 14 S CA 1.262 59.492 58.200 0.050 0.000 1.010 14 S CB -0.458 62.759 63.200 0.028 0.000 0.891 14 S HN 0.138 nan 8.310 nan 0.000 0.442 15 V N 2.836 122.772 119.914 0.037 0.000 2.392 15 V HA -0.248 3.872 4.120 0.001 0.000 0.249 15 V C 2.481 178.664 176.094 0.149 0.000 1.059 15 V CA 2.014 64.348 62.300 0.056 0.000 1.051 15 V CB -0.670 31.147 31.823 -0.010 0.000 0.658 15 V HN 0.512 nan 8.190 nan 0.000 0.455 16 K N 0.274 120.727 120.400 0.089 0.000 1.991 16 K HA -0.289 4.031 4.320 0.001 0.000 0.212 16 K C 2.173 178.819 176.600 0.076 0.000 1.049 16 K CA 2.301 58.628 56.287 0.066 0.000 0.932 16 K CB -0.228 32.292 32.500 0.034 0.000 0.717 16 K HN 0.377 nan 8.250 nan 0.000 0.441 17 E N 0.362 120.613 120.200 0.084 0.000 2.072 17 E HA -0.149 4.201 4.350 0.001 0.000 0.191 17 E C 1.805 178.452 176.600 0.078 0.000 0.985 17 E CA 1.121 57.563 56.400 0.069 0.000 0.801 17 E CB -0.513 29.225 29.700 0.062 0.000 0.750 17 E HN 0.413 nan 8.360 nan 0.000 0.452 18 F N 0.305 120.264 119.950 0.014 0.000 2.065 18 F HA -0.230 4.298 4.527 0.001 0.000 0.298 18 F C 1.863 177.699 175.800 0.060 0.000 1.112 18 F CA 1.386 59.404 58.000 0.029 0.000 1.212 18 F CB -0.425 38.567 39.000 -0.013 0.000 0.975 18 F HN 0.158 nan 8.300 nan 0.000 0.476 19 L N 0.276 121.494 121.223 -0.008 0.000 2.291 19 L HA 0.065 4.405 4.340 0.001 0.000 0.214 19 L C 2.443 179.243 176.870 -0.115 0.000 1.120 19 L CA 1.572 56.383 54.840 -0.048 0.000 0.799 19 L CB -1.510 40.650 42.059 0.169 0.000 0.925 19 L HN 0.310 nan 8.230 nan 0.000 0.446 20 A N -1.382 121.393 122.820 -0.076 0.000 1.874 20 A HA -0.111 4.210 4.320 0.001 0.000 0.214 20 A C 2.253 179.789 177.584 -0.079 0.000 1.189 20 A CA 0.940 52.943 52.037 -0.057 0.000 0.615 20 A CB -0.302 18.685 19.000 -0.021 0.000 0.830 20 A HN 0.168 nan 8.150 nan 0.000 0.443 21 K N 0.147 120.479 120.400 -0.113 0.000 2.209 21 K HA -0.054 4.266 4.320 0.001 0.000 0.204 21 K C 2.131 178.657 176.600 -0.123 0.000 1.048 21 K CA 1.219 57.440 56.287 -0.109 0.000 0.940 21 K CB -0.544 31.886 32.500 -0.116 0.000 0.729 21 K HN 0.460 nan 8.250 nan 0.000 0.451 22 A N 1.038 123.725 122.820 -0.222 0.000 1.872 22 A HA -0.149 4.172 4.320 0.001 0.000 0.214 22 A C 2.188 179.734 177.584 -0.062 0.000 1.187 22 A CA 1.504 53.444 52.037 -0.161 0.000 0.614 22 A CB -0.290 18.558 19.000 -0.253 0.000 0.826 22 A HN 0.228 nan 8.150 nan 0.000 0.442 23 K N -0.401 119.948 120.400 -0.085 0.000 2.057 23 K HA -0.171 4.150 4.320 0.001 0.000 0.207 23 K C 2.088 178.721 176.600 0.055 0.000 1.049 23 K CA 1.431 57.700 56.287 -0.031 0.000 0.931 23 K CB -0.154 32.316 32.500 -0.049 0.000 0.714 23 K HN 0.609 nan 8.250 nan 0.000 0.440 24 E N 0.681 120.896 120.200 0.025 0.000 2.086 24 E HA -0.273 4.077 4.350 0.001 0.000 0.200 24 E C 1.759 178.394 176.600 0.059 0.000 1.012 24 E CA 1.681 58.103 56.400 0.037 0.000 0.812 24 E CB -0.046 29.661 29.700 0.012 0.000 0.743 24 E HN 0.336 nan 8.360 nan 0.000 0.453 25 D N -0.712 119.725 120.400 0.061 0.000 2.084 25 D HA -0.151 4.490 4.640 0.001 0.000 0.196 25 D C 1.976 178.352 176.300 0.128 0.000 0.985 25 D CA 0.998 55.045 54.000 0.078 0.000 0.826 25 D CB -0.173 40.665 40.800 0.065 0.000 0.978 25 D HN 0.156 nan 8.370 nan 0.000 0.456 26 F N 1.641 121.602 119.950 0.018 0.000 2.075 26 F HA -0.148 4.379 4.527 0.001 0.000 0.297 26 F C 2.340 178.195 175.800 0.091 0.000 1.113 26 F CA 1.157 59.180 58.000 0.038 0.000 1.218 26 F CB -0.564 38.402 39.000 -0.057 0.000 0.984 26 F HN -0.103 nan 8.300 nan 0.000 0.472 27 L N 0.455 121.807 121.223 0.214 0.000 2.043 27 L HA -0.301 4.039 4.340 0.001 0.000 0.212 27 L C 2.534 179.434 176.870 0.049 0.000 1.075 27 L CA 1.829 56.745 54.840 0.127 0.000 0.752 27 L CB -0.739 41.415 42.059 0.159 0.000 0.891 27 L HN 0.182 nan 8.230 nan 0.000 0.432 28 K N 0.083 120.505 120.400 0.036 0.000 2.009 28 K HA -0.193 4.127 4.320 0.001 0.000 0.210 28 K C 2.115 178.701 176.600 -0.023 0.000 1.049 28 K CA 1.537 57.831 56.287 0.011 0.000 0.929 28 K CB -0.090 32.421 32.500 0.019 0.000 0.714 28 K HN 0.343 nan 8.250 nan 0.000 0.440 29 K N -0.099 120.277 120.400 -0.039 0.000 2.155 29 K HA -0.134 4.187 4.320 0.001 0.000 0.203 29 K C 1.963 178.497 176.600 -0.110 0.000 1.052 29 K CA 0.876 57.128 56.287 -0.059 0.000 0.948 29 K CB -0.162 32.322 32.500 -0.027 0.000 0.728 29 K HN 0.376 nan 8.250 nan 0.000 0.448 30 W N 2.895 123.919 121.300 -0.460 0.000 2.354 30 W HA -0.204 4.457 4.660 0.001 0.000 0.315 30 W C 1.772 178.127 176.519 -0.273 0.000 1.206 30 W CA 1.535 58.550 57.345 -0.549 0.000 1.290 30 W CB 0.135 28.991 29.460 -1.007 0.000 1.152 30 W HN 0.124 nan 8.180 nan 0.000 0.489 31 E N 0.664 120.781 120.200 -0.137 0.000 2.299 31 E HA -0.124 4.226 4.350 0.001 0.000 0.193 31 E C -0.515 175.993 176.600 -0.153 0.000 0.998 31 E CA 0.784 57.092 56.400 -0.154 0.000 0.851 31 E CB -0.252 29.448 29.700 -0.001 0.000 0.795 31 E HN 0.329 nan 8.360 nan 0.000 0.492 32 N N 1.605 120.232 118.700 -0.122 0.000 2.804 32 N HA 0.277 5.017 4.740 0.001 0.000 0.251 32 N C -2.745 172.701 175.510 -0.106 0.000 1.250 32 N CA -1.254 51.735 53.050 -0.102 0.000 0.820 32 N CB 1.717 40.170 38.487 -0.057 0.000 1.156 32 N HN -0.032 nan 8.380 nan 0.000 0.512 33 P HA 0.100 nan 4.420 nan 0.000 0.271 33 P C -0.524 176.728 177.300 -0.081 0.000 1.216 33 P CA -0.179 62.842 63.100 -0.132 0.000 0.771 33 P CB 0.731 32.318 31.700 -0.189 0.000 0.864 34 A N 3.239 126.023 122.820 -0.061 0.000 2.388 34 A HA 0.367 4.688 4.320 0.001 0.000 0.257 34 A C -0.161 177.402 177.584 -0.034 0.000 1.095 34 A CA 0.163 52.182 52.037 -0.031 0.000 0.791 34 A CB 0.120 19.110 19.000 -0.017 0.000 1.029 34 A HN 0.523 nan 8.150 nan 0.000 0.489 35 Q N 0.933 120.733 119.800 -0.000 0.000 2.295 35 Q HA 0.242 4.582 4.340 0.001 0.000 0.268 35 Q C -0.983 175.061 176.000 0.072 0.000 1.010 35 Q CA -0.397 55.413 55.803 0.011 0.000 0.856 35 Q CB 1.489 30.228 28.738 0.002 0.000 1.349 35 Q HN 1.020 nan 8.270 nan 0.000 0.412 36 N N 0.947 119.719 118.700 0.121 0.000 2.746 36 N HA -0.172 4.568 4.740 0.001 0.000 0.250 36 N C 0.018 175.658 175.510 0.216 0.000 1.055 36 N CA 1.111 54.288 53.050 0.211 0.000 0.699 36 N CB -0.516 38.083 38.487 0.185 0.000 0.919 36 N HN 0.677 nan 8.380 nan 0.000 0.548 37 T N -1.957 112.741 114.554 0.240 0.000 3.439 37 T HA 0.550 4.900 4.350 0.001 0.000 0.251 37 T C 0.598 175.375 174.700 0.129 0.000 1.108 37 T CA 0.555 62.781 62.100 0.210 0.000 0.982 37 T CB -0.022 68.996 68.868 0.249 0.000 1.024 37 T HN 0.762 nan 8.240 nan 0.000 0.573 38 A N 0.722 123.545 122.820 0.005 0.000 2.323 38 A HA 0.583 4.904 4.320 0.001 0.000 0.293 38 A C -1.466 175.658 177.584 -0.768 0.000 0.991 38 A CA -1.035 50.723 52.037 -0.466 0.000 0.559 38 A CB 0.053 18.686 19.000 -0.611 0.000 1.486 38 A HN 1.000 nan 8.150 nan 0.000 0.577 39 H N -1.994 116.510 119.070 -0.944 0.000 3.064 39 H HA 0.672 5.229 4.556 0.001 0.000 0.352 39 H C 0.371 175.259 175.328 -0.733 0.000 1.260 39 H CA -0.392 55.048 56.048 -1.013 0.000 1.160 39 H CB 0.596 30.084 29.762 -0.457 0.000 1.879 39 H HN 0.573 nan 8.280 nan 0.000 0.544 40 L N 0.534 121.473 121.223 -0.473 0.000 2.089 40 L HA -0.253 4.087 4.340 0.001 0.000 0.213 40 L C 1.162 178.031 176.870 -0.002 0.000 1.079 40 L CA 2.637 57.373 54.840 -0.172 0.000 0.758 40 L CB -0.459 41.482 42.059 -0.197 0.000 0.891 40 L HN 0.915 nan 8.230 nan 0.000 0.433 41 D N -1.965 118.428 120.400 -0.012 0.000 2.351 41 D HA -0.244 4.396 4.640 0.001 0.000 0.216 41 D C 1.734 177.992 176.300 -0.069 0.000 0.968 41 D CA 0.614 54.611 54.000 -0.004 0.000 0.899 41 D CB -0.204 40.602 40.800 0.009 0.000 0.907 41 D HN 0.434 nan 8.370 nan 0.000 0.514 42 Q N -0.817 118.843 119.800 -0.234 0.000 2.482 42 Q HA 0.091 4.432 4.340 0.001 0.000 0.209 42 Q C -0.533 175.100 176.000 -0.611 0.000 0.961 42 Q CA 0.322 55.813 55.803 -0.520 0.000 0.945 42 Q CB 0.120 28.261 28.738 -0.996 0.000 1.012 42 Q HN 0.361 nan 8.270 nan 0.000 0.515 43 F N 0.717 120.610 119.950 -0.095 0.000 2.518 43 F HA 0.285 4.813 4.527 0.001 0.000 0.323 43 F C -0.151 175.651 175.800 0.004 0.000 1.129 43 F CA -1.122 56.862 58.000 -0.026 0.000 0.920 43 F CB 1.529 40.498 39.000 -0.053 0.000 1.160 43 F HN -0.183 nan 8.300 nan 0.000 0.440 44 E N 2.547 122.857 120.200 0.182 0.000 2.283 44 E HA 0.268 4.619 4.350 0.001 0.000 0.278 44 E C -0.162 176.518 176.600 0.135 0.000 1.027 44 E CA -0.893 55.580 56.400 0.121 0.000 0.843 44 E CB 1.422 31.168 29.700 0.077 0.000 1.062 44 E HN 0.439 nan 8.360 nan 0.000 0.401 45 R N 4.186 124.745 120.500 0.099 0.000 2.298 45 R HA 0.178 4.518 4.340 0.001 0.000 0.310 45 R C -0.025 176.312 176.300 0.062 0.000 1.068 45 R CA -0.060 56.085 56.100 0.076 0.000 0.957 45 R CB 0.410 30.748 30.300 0.062 0.000 1.003 45 R HN 0.696 nan 8.270 nan 0.000 0.454 46 I N 3.325 123.924 120.570 0.050 0.000 3.098 46 I HA 0.091 4.262 4.170 0.001 0.000 0.241 46 I C 0.001 176.139 176.117 0.035 0.000 1.081 46 I CA 0.344 61.671 61.300 0.045 0.000 1.487 46 I CB 0.095 38.122 38.000 0.044 0.000 1.366 46 I HN 0.579 nan 8.210 nan 0.000 0.463 47 K N -0.467 119.940 120.400 0.010 0.000 2.522 47 K HA 0.469 4.790 4.320 0.001 0.000 0.275 47 K C -0.994 175.614 176.600 0.013 0.000 1.006 47 K CA -0.696 55.611 56.287 0.034 0.000 0.890 47 K CB 0.967 33.506 32.500 0.066 0.000 1.475 47 K HN -0.263 nan 8.250 nan 0.000 0.441 48 T N 1.718 116.296 114.554 0.040 0.000 2.771 48 T HA 0.202 4.552 4.350 0.001 0.000 0.291 48 T C 0.278 175.008 174.700 0.050 0.000 0.954 48 T CA -0.460 61.605 62.100 -0.058 0.000 1.045 48 T CB 0.633 69.347 68.868 -0.258 0.000 0.917 48 T HN 0.429 nan 8.240 nan 0.000 0.484 49 L N 2.941 124.176 121.223 0.020 0.000 2.416 49 L HA 0.447 4.787 4.340 0.001 0.000 0.216 49 L C 1.222 178.238 176.870 0.244 0.000 1.098 49 L CA 0.980 55.933 54.840 0.189 0.000 0.840 49 L CB -0.431 41.681 42.059 0.089 0.000 0.981 49 L HN 0.919 nan 8.230 nan 0.000 0.462 50 G N -2.486 106.298 108.800 -0.025 0.000 2.328 50 G HA2 0.382 4.342 3.960 0.001 0.000 0.295 50 G HA3 0.382 4.342 3.960 0.001 0.000 0.295 50 G C -1.368 173.417 174.900 -0.192 0.000 1.413 50 G CA -0.437 44.636 45.100 -0.044 0.000 0.817 50 G HN -0.278 nan 8.290 nan 0.000 0.546 51 T N -0.582 113.902 114.554 -0.116 0.000 2.991 51 T HA 0.738 5.089 4.350 0.001 0.000 0.303 51 T C 0.354 175.024 174.700 -0.050 0.000 1.015 51 T CA 0.475 62.508 62.100 -0.112 0.000 1.007 51 T CB 1.355 70.129 68.868 -0.158 0.000 1.034 51 T HN 1.410 nan 8.240 nan 0.000 0.446 52 G N 0.953 109.710 108.800 -0.072 0.000 3.211 52 G HA2 0.510 4.470 3.960 0.001 0.000 0.262 52 G HA3 0.510 4.470 3.960 0.001 0.000 0.262 52 G C 0.940 175.743 174.900 -0.163 0.000 1.352 52 G CA -0.449 44.582 45.100 -0.115 0.000 1.004 52 G HN 0.618 nan 8.290 nan 0.000 0.559 53 S N -0.498 115.005 115.700 -0.327 0.000 2.406 53 S HA 0.001 4.471 4.470 0.001 0.000 0.228 53 S C 1.396 175.790 174.600 -0.344 0.000 1.020 53 S CA 1.074 59.018 58.200 -0.427 0.000 0.965 53 S CB -0.208 62.564 63.200 -0.713 0.000 0.798 53 S HN 0.358 nan 8.310 nan 0.000 0.488 54 F N 1.499 121.439 119.950 -0.017 0.000 2.695 54 F HA 0.528 5.055 4.527 0.001 0.000 0.303 54 F C 1.446 177.199 175.800 -0.080 0.000 1.091 54 F CA -0.354 57.617 58.000 -0.048 0.000 1.300 54 F CB -0.264 38.704 39.000 -0.054 0.000 1.071 54 F HN 0.338 nan 8.300 nan 0.000 0.578 55 G N 0.067 108.883 108.800 0.026 0.000 2.325 55 G HA2 0.086 4.047 3.960 0.001 0.000 0.285 55 G HA3 0.086 4.047 3.960 0.001 0.000 0.285 55 G C -1.027 173.845 174.900 -0.047 0.000 1.303 55 G CA -1.382 43.705 45.100 -0.021 0.000 0.970 55 G HN 0.029 nan 8.290 nan 0.000 0.490 56 R N -1.205 119.259 120.500 -0.060 0.000 2.560 56 R HA 0.602 4.942 4.340 0.001 0.000 0.270 56 R C 0.105 176.376 176.300 -0.048 0.000 1.074 56 R CA -0.311 55.742 56.100 -0.078 0.000 1.140 56 R CB 1.310 31.553 30.300 -0.095 0.000 1.073 56 R HN 0.511 nan 8.270 nan 0.000 0.527 57 V N 2.459 122.347 119.914 -0.042 0.000 2.435 57 V HA 0.461 4.582 4.120 0.001 0.000 0.290 57 V C 0.095 176.172 176.094 -0.028 0.000 1.030 57 V CA -0.625 61.673 62.300 -0.005 0.000 0.881 57 V CB 1.452 33.302 31.823 0.046 0.000 0.983 57 V HN 0.633 nan 8.190 nan 0.000 0.445 58 M N 4.252 123.837 119.600 -0.026 0.000 2.535 58 M HA 0.526 5.007 4.480 0.001 0.000 0.314 58 M C -0.990 175.261 176.300 -0.082 0.000 1.153 58 M CA -0.644 54.629 55.300 -0.045 0.000 0.924 58 M CB 2.658 35.248 32.600 -0.018 0.000 1.710 58 M HN 0.496 nan 8.290 nan 0.000 0.451 59 L N 2.746 123.886 121.223 -0.138 0.000 2.305 59 L HA 0.613 4.954 4.340 0.001 0.000 0.281 59 L C -1.241 175.595 176.870 -0.057 0.000 1.085 59 L CA -0.346 54.356 54.840 -0.230 0.000 0.813 59 L CB 1.154 42.989 42.059 -0.372 0.000 1.157 59 L HN 0.494 nan 8.230 nan 0.000 0.436 60 V N 5.241 125.168 119.914 0.022 0.000 3.078 60 V HA 0.460 4.580 4.120 0.001 0.000 0.311 60 V C -0.878 175.339 176.094 0.205 0.000 1.138 60 V CA -0.831 61.551 62.300 0.137 0.000 1.007 60 V CB 2.800 34.684 31.823 0.101 0.000 1.045 60 V HN 0.754 nan 8.190 nan 0.000 0.432 61 K N 2.542 123.069 120.400 0.211 0.000 2.413 61 K HA 0.427 4.747 4.320 0.001 0.000 0.257 61 K C -1.115 175.664 176.600 0.299 0.000 0.946 61 K CA -0.689 55.644 56.287 0.077 0.000 0.823 61 K CB 0.816 33.254 32.500 -0.103 0.000 1.109 61 K HN 0.845 nan 8.250 nan 0.000 0.427 62 H N 4.101 123.350 119.070 0.298 0.000 2.878 62 H HA 0.099 4.656 4.556 0.001 0.000 0.290 62 H C 0.333 175.631 175.328 -0.050 0.000 1.065 62 H CA 0.580 56.703 56.048 0.124 0.000 1.477 62 H CB 0.952 30.954 29.762 0.399 0.000 1.484 62 H HN 0.657 nan 8.280 nan 0.000 0.504 63 K N 2.973 123.400 120.400 0.045 0.000 2.103 63 K HA -0.149 4.171 4.320 0.001 0.000 0.207 63 K C 1.610 178.091 176.600 -0.199 0.000 1.048 63 K CA 1.322 57.565 56.287 -0.074 0.000 0.930 63 K CB 0.345 32.806 32.500 -0.065 0.000 0.716 63 K HN 0.535 nan 8.250 nan 0.000 0.444 64 E N -0.037 119.910 120.200 -0.422 0.000 2.046 64 E HA -0.101 4.249 4.350 0.001 0.000 0.190 64 E C 2.127 178.548 176.600 -0.297 0.000 0.982 64 E CA 1.756 57.940 56.400 -0.360 0.000 0.800 64 E CB -0.266 29.204 29.700 -0.382 0.000 0.756 64 E HN 0.445 nan 8.360 nan 0.000 0.449 65 T N -2.803 111.516 114.554 -0.392 0.000 3.067 65 T HA 0.161 4.511 4.350 0.001 0.000 0.261 65 T C 1.492 176.128 174.700 -0.107 0.000 1.110 65 T CA 0.786 62.783 62.100 -0.172 0.000 1.113 65 T CB -0.024 68.793 68.868 -0.085 0.000 0.917 65 T HN 0.255 nan 8.240 nan 0.000 0.499 66 G N 1.675 110.404 108.800 -0.119 0.000 2.198 66 G HA2 -0.240 3.720 3.960 0.001 0.000 0.260 66 G HA3 -0.240 3.720 3.960 0.001 0.000 0.260 66 G C -0.156 174.628 174.900 -0.193 0.000 1.025 66 G CA -0.031 44.993 45.100 -0.126 0.000 0.769 66 G HN 0.591 nan 8.290 nan 0.000 0.507 67 N N 0.073 118.655 118.700 -0.197 0.000 2.430 67 N HA 0.518 5.259 4.740 0.001 0.000 0.298 67 N C -0.302 174.842 175.510 -0.610 0.000 1.130 67 N CA -0.401 52.458 53.050 -0.317 0.000 0.894 67 N CB 0.757 39.112 38.487 -0.220 0.000 1.209 67 N HN 0.336 nan 8.380 nan 0.000 0.503 68 H N 1.076 119.860 119.070 -0.475 0.000 2.457 68 H HA 0.440 4.996 4.556 0.001 0.000 0.335 68 H C -0.582 174.382 175.328 -0.606 0.000 1.115 68 H CA -0.098 55.736 56.048 -0.358 0.000 1.219 68 H CB 1.013 30.709 29.762 -0.110 0.000 1.471 68 H HN 0.361 nan 8.280 nan 0.000 0.491 69 F N -0.066 120.018 119.950 0.224 0.000 2.640 69 F HA 0.566 5.093 4.527 0.001 0.000 0.324 69 F C -0.055 175.775 175.800 0.049 0.000 1.077 69 F CA -1.144 56.964 58.000 0.180 0.000 0.965 69 F CB 1.373 40.487 39.000 0.191 0.000 1.351 69 F HN 0.509 nan 8.300 nan 0.000 0.487 70 A N 1.741 124.727 122.820 0.276 0.000 2.271 70 A HA 0.708 5.029 4.320 0.001 0.000 0.317 70 A C -0.925 176.718 177.584 0.098 0.000 1.245 70 A CA -0.511 51.590 52.037 0.108 0.000 0.857 70 A CB 0.767 19.867 19.000 0.167 0.000 1.175 70 A HN 0.841 nan 8.150 nan 0.000 0.512 71 M N 3.394 123.011 119.600 0.029 0.000 2.061 71 M HA 0.279 4.760 4.480 0.001 0.000 0.346 71 M C -0.348 175.957 176.300 0.009 0.000 1.112 71 M CA -0.109 55.186 55.300 -0.009 0.000 1.021 71 M CB 0.538 33.106 32.600 -0.054 0.000 1.530 71 M HN 0.562 nan 8.290 nan 0.000 0.437 72 K N 5.539 125.944 120.400 0.009 0.000 2.227 72 K HA 0.498 4.819 4.320 0.001 0.000 0.280 72 K C -1.214 175.355 176.600 -0.052 0.000 1.041 72 K CA -0.308 55.981 56.287 0.002 0.000 0.905 72 K CB 1.021 33.541 32.500 0.032 0.000 1.068 72 K HN 0.679 nan 8.250 nan 0.000 0.470 73 I N 4.541 125.059 120.570 -0.088 0.000 2.406 73 I HA 0.275 4.445 4.170 0.001 0.000 0.290 73 I C -1.013 174.972 176.117 -0.220 0.000 0.999 73 I CA -0.913 60.245 61.300 -0.237 0.000 1.124 73 I CB 1.286 39.205 38.000 -0.135 0.000 1.289 73 I HN 0.220 nan 8.210 nan 0.000 0.441 74 L N 5.412 126.427 121.223 -0.347 0.000 2.376 74 L HA 0.386 4.726 4.340 0.001 0.000 0.275 74 L C -0.448 176.206 176.870 -0.360 0.000 0.987 74 L CA -0.460 54.232 54.840 -0.247 0.000 0.828 74 L CB 1.482 43.400 42.059 -0.235 0.000 1.249 74 L HN 0.414 nan 8.230 nan 0.000 0.409 75 D N 2.402 122.666 120.400 -0.226 0.000 2.339 75 D HA 0.118 4.758 4.640 0.001 0.000 0.256 75 D C 1.038 177.162 176.300 -0.293 0.000 1.214 75 D CA 0.126 53.986 54.000 -0.234 0.000 0.877 75 D CB 0.980 41.715 40.800 -0.109 0.000 1.111 75 D HN 0.440 nan 8.370 nan 0.000 0.478 76 K N 2.268 122.402 120.400 -0.444 0.000 2.052 76 K HA -0.274 4.046 4.320 0.001 0.000 0.215 76 K C 1.890 178.416 176.600 -0.123 0.000 1.053 76 K CA 1.663 57.605 56.287 -0.574 0.000 0.934 76 K CB 0.006 32.212 32.500 -0.491 0.000 0.717 76 K HN 0.598 nan 8.250 nan 0.000 0.450 77 Q N 0.710 120.479 119.800 -0.053 0.000 2.096 77 Q HA -0.203 4.137 4.340 0.001 0.000 0.204 77 Q C 2.071 178.081 176.000 0.015 0.000 0.982 77 Q CA 1.502 57.312 55.803 0.012 0.000 0.850 77 Q CB -0.207 28.532 28.738 0.001 0.000 0.901 77 Q HN 0.353 nan 8.270 nan 0.000 0.422 78 K N 0.144 120.542 120.400 -0.003 0.000 2.097 78 K HA -0.069 4.252 4.320 0.001 0.000 0.205 78 K C 2.118 178.732 176.600 0.023 0.000 1.050 78 K CA 0.867 57.190 56.287 0.060 0.000 0.938 78 K CB 0.015 32.586 32.500 0.118 0.000 0.718 78 K HN -0.032 nan 8.250 nan 0.000 0.442 79 V N 0.564 120.389 119.914 -0.149 0.000 2.548 79 V HA -0.164 3.956 4.120 0.001 0.000 0.249 79 V C 2.012 178.041 176.094 -0.109 0.000 1.055 79 V CA 1.188 63.253 62.300 -0.392 0.000 1.065 79 V CB 0.157 31.707 31.823 -0.454 0.000 0.681 79 V HN 0.095 nan 8.190 nan 0.000 0.462 80 V N -0.327 119.613 119.914 0.044 0.000 2.379 80 V HA -0.209 3.911 4.120 0.001 0.000 0.245 80 V C 2.386 178.483 176.094 0.004 0.000 1.044 80 V CA 2.103 64.427 62.300 0.040 0.000 1.036 80 V CB -0.464 31.417 31.823 0.096 0.000 0.664 80 V HN 0.493 nan 8.190 nan 0.000 0.453 81 K N -0.357 120.056 120.400 0.022 0.000 2.155 81 K HA -0.004 4.316 4.320 0.001 0.000 0.203 81 K C 1.810 178.441 176.600 0.051 0.000 1.052 81 K CA 0.908 57.215 56.287 0.033 0.000 0.948 81 K CB 0.030 32.557 32.500 0.046 0.000 0.728 81 K HN 0.324 nan 8.250 nan 0.000 0.448 82 L N 0.832 122.099 121.223 0.073 0.000 2.599 82 L HA 0.031 4.371 4.340 0.001 0.000 0.230 82 L C 0.076 176.989 176.870 0.072 0.000 1.141 82 L CA 0.616 55.536 54.840 0.134 0.000 0.877 82 L CB -0.318 41.953 42.059 0.353 0.000 1.009 82 L HN 0.202 nan 8.230 nan 0.000 0.447 83 K N 0.214 120.615 120.400 0.002 0.000 3.071 83 K HA -0.206 4.115 4.320 0.001 0.000 0.265 83 K C 0.808 177.368 176.600 -0.067 0.000 1.060 83 K CA 0.260 56.527 56.287 -0.033 0.000 0.767 83 K CB -0.841 31.651 32.500 -0.013 0.000 1.241 83 K HN 0.290 nan 8.250 nan 0.000 0.486 84 Q N -0.540 119.193 119.800 -0.113 0.000 2.220 84 Q HA 0.136 4.476 4.340 0.001 0.000 0.205 84 Q C 1.354 177.299 176.000 -0.091 0.000 0.865 84 Q CA 0.187 55.908 55.803 -0.136 0.000 0.960 84 Q CB 0.310 28.837 28.738 -0.351 0.000 1.097 84 Q HN 0.399 nan 8.270 nan 0.000 0.493 85 I N 0.750 121.277 120.570 -0.071 0.000 2.151 85 I HA -0.286 3.884 4.170 0.001 0.000 0.243 85 I C 2.274 178.391 176.117 0.001 0.000 1.080 85 I CA 1.544 62.820 61.300 -0.041 0.000 1.339 85 I CB -0.219 37.627 38.000 -0.257 0.000 1.039 85 I HN 0.071 nan 8.210 nan 0.000 0.409 86 E N -0.427 119.753 120.200 -0.032 0.000 2.170 86 E HA -0.109 4.241 4.350 0.001 0.000 0.191 86 E C 2.157 178.829 176.600 0.119 0.000 0.981 86 E CA 1.178 57.586 56.400 0.014 0.000 0.830 86 E CB -0.216 29.461 29.700 -0.038 0.000 0.775 86 E HN 0.584 nan 8.360 nan 0.000 0.470 87 H N -1.252 117.826 119.070 0.014 0.000 2.353 87 H HA -0.064 4.492 4.556 0.001 0.000 0.300 87 H C 1.665 177.011 175.328 0.030 0.000 1.090 87 H CA 1.446 57.489 56.048 -0.007 0.000 1.327 87 H CB 0.349 30.078 29.762 -0.056 0.000 1.383 87 H HN 0.129 nan 8.280 nan 0.000 0.508 88 T N 0.973 115.637 114.554 0.184 0.000 2.674 88 T HA -0.128 4.222 4.350 0.001 0.000 0.265 88 T C 2.204 177.065 174.700 0.268 0.000 1.039 88 T CA 0.854 63.075 62.100 0.200 0.000 1.150 88 T CB -0.268 68.696 68.868 0.160 0.000 0.864 88 T HN 0.194 nan 8.240 nan 0.000 0.427 89 L N 1.073 122.453 121.223 0.262 0.000 2.017 89 L HA -0.146 4.195 4.340 0.001 0.000 0.208 89 L C 2.636 179.573 176.870 0.112 0.000 1.073 89 L CA 1.579 56.552 54.840 0.221 0.000 0.745 89 L CB -0.625 41.533 42.059 0.165 0.000 0.894 89 L HN 0.328 nan 8.230 nan 0.000 0.432 90 N N 0.165 118.946 118.700 0.134 0.000 2.120 90 N HA -0.270 4.470 4.740 0.001 0.000 0.188 90 N C 1.810 177.431 175.510 0.184 0.000 1.024 90 N CA 1.613 54.761 53.050 0.162 0.000 0.852 90 N CB -0.016 38.587 38.487 0.193 0.000 1.003 90 N HN 0.264 nan 8.380 nan 0.000 0.424 91 E N 0.327 120.622 120.200 0.158 0.000 2.058 91 E HA -0.263 4.088 4.350 0.001 0.000 0.194 91 E C 1.859 178.536 176.600 0.129 0.000 0.997 91 E CA 1.034 57.537 56.400 0.172 0.000 0.801 91 E CB -0.113 29.675 29.700 0.147 0.000 0.746 91 E HN 0.287 nan 8.360 nan 0.000 0.450 92 K N 0.830 121.255 120.400 0.042 0.000 2.032 92 K HA -0.224 4.096 4.320 0.001 0.000 0.209 92 K C 2.359 178.919 176.600 -0.067 0.000 1.048 92 K CA 1.410 57.635 56.287 -0.102 0.000 0.927 92 K CB -0.225 32.053 32.500 -0.371 0.000 0.712 92 K HN 0.046 nan 8.250 nan 0.000 0.441 93 R N 0.646 121.130 120.500 -0.026 0.000 2.073 93 R HA -0.094 4.247 4.340 0.001 0.000 0.234 93 R C 2.465 178.914 176.300 0.248 0.000 1.134 93 R CA 1.485 57.576 56.100 -0.016 0.000 0.952 93 R CB -0.283 29.916 30.300 -0.168 0.000 0.850 93 R HN 0.242 nan 8.270 nan 0.000 0.433 94 I N 0.868 121.696 120.570 0.429 0.000 2.127 94 I HA -0.351 3.820 4.170 0.001 0.000 0.241 94 I C 2.371 178.635 176.117 0.245 0.000 1.075 94 I CA 1.416 63.004 61.300 0.480 0.000 1.334 94 I CB -0.287 37.951 38.000 0.397 0.000 1.040 94 I HN 0.285 nan 8.210 nan 0.000 0.405 95 L N 0.395 121.681 121.223 0.105 0.000 2.083 95 L HA -0.237 4.104 4.340 0.001 0.000 0.209 95 L C 2.616 179.491 176.870 0.009 0.000 1.083 95 L CA 1.380 56.212 54.840 -0.013 0.000 0.752 95 L CB -0.453 41.589 42.059 -0.027 0.000 0.899 95 L HN 0.413 nan 8.230 nan 0.000 0.433 96 Q N -0.478 119.332 119.800 0.017 0.000 2.435 96 Q HA -0.010 4.330 4.340 0.001 0.000 0.207 96 Q C 1.683 177.709 176.000 0.044 0.000 0.956 96 Q CA 1.312 57.116 55.803 0.002 0.000 0.917 96 Q CB -0.317 28.393 28.738 -0.048 0.000 0.997 96 Q HN 0.304 nan 8.270 nan 0.000 0.497 97 A N -0.023 122.865 122.820 0.113 0.000 2.044 97 A HA 0.300 4.621 4.320 0.001 0.000 0.213 97 A C 0.761 178.521 177.584 0.294 0.000 1.169 97 A CA 0.209 52.325 52.037 0.132 0.000 0.724 97 A CB 0.212 19.280 19.000 0.113 0.000 0.840 97 A HN 0.215 nan 8.150 nan 0.000 0.463 98 V N 0.548 120.643 119.914 0.302 0.000 2.837 98 V HA 0.528 4.649 4.120 0.001 0.000 0.310 98 V C -1.038 175.195 176.094 0.231 0.000 1.059 98 V CA -0.633 61.874 62.300 0.346 0.000 1.004 98 V CB 1.679 33.653 31.823 0.252 0.000 1.045 98 V HN 0.505 nan 8.190 nan 0.000 0.465 99 N N 3.405 122.282 118.700 0.294 0.000 2.793 99 N HA 0.362 5.102 4.740 0.001 0.000 0.251 99 N C -1.924 173.631 175.510 0.074 0.000 1.308 99 N CA -0.248 52.895 53.050 0.155 0.000 0.781 99 N CB 0.745 39.325 38.487 0.156 0.000 1.439 99 N HN 0.449 nan 8.380 nan 0.000 0.562 100 F N 3.737 123.532 119.950 -0.258 0.000 2.591 100 F HA 0.577 5.104 4.527 0.001 0.000 0.309 100 F C -1.554 174.030 175.800 -0.359 0.000 1.098 100 F CA -1.800 55.970 58.000 -0.384 0.000 0.937 100 F CB 1.884 40.505 39.000 -0.632 0.000 1.250 100 F HN 0.177 nan 8.300 nan 0.000 0.447 101 P HA -0.261 nan 4.420 nan 0.000 0.219 101 P C 0.885 177.680 177.300 -0.843 0.000 1.153 101 P CA 1.993 64.398 63.100 -1.158 0.000 0.865 101 P CB -0.022 30.495 31.700 -1.972 0.000 0.788 102 F N -2.489 117.403 119.950 -0.098 0.000 2.695 102 F HA 0.223 4.751 4.527 0.001 0.000 0.303 102 F C 1.060 176.935 175.800 0.125 0.000 1.091 102 F CA -0.666 57.372 58.000 0.063 0.000 1.300 102 F CB -0.455 38.630 39.000 0.141 0.000 1.071 102 F HN -0.208 nan 8.300 nan 0.000 0.578 103 L N 0.196 121.536 121.223 0.195 0.000 2.334 103 L HA 0.341 4.681 4.340 0.001 0.000 0.277 103 L C 0.113 177.032 176.870 0.083 0.000 1.075 103 L CA -1.020 53.909 54.840 0.148 0.000 0.804 103 L CB 1.349 43.443 42.059 0.059 0.000 1.174 103 L HN -0.209 nan 8.230 nan 0.000 0.438 104 V N 4.286 124.262 119.914 0.104 0.000 2.572 104 V HA 0.134 4.254 4.120 0.001 0.000 0.291 104 V C 0.430 176.549 176.094 0.041 0.000 1.039 104 V CA -0.465 61.889 62.300 0.090 0.000 1.055 104 V CB 0.675 32.581 31.823 0.137 0.000 0.969 104 V HN 0.803 nan 8.190 nan 0.000 0.482 105 K N 5.727 126.148 120.400 0.036 0.000 2.276 105 K HA 0.296 4.617 4.320 0.001 0.000 0.285 105 K C -0.529 176.077 176.600 0.011 0.000 1.062 105 K CA -0.742 55.552 56.287 0.011 0.000 0.918 105 K CB 0.886 33.390 32.500 0.007 0.000 1.055 105 K HN 0.683 nan 8.250 nan 0.000 0.477 106 L N 4.858 126.068 121.223 -0.023 0.000 2.515 106 L HA 0.048 4.389 4.340 0.001 0.000 0.281 106 L C 0.882 177.677 176.870 -0.124 0.000 1.131 106 L CA 0.539 55.349 54.840 -0.050 0.000 0.905 106 L CB 0.586 42.615 42.059 -0.050 0.000 1.246 106 L HN 0.752 nan 8.230 nan 0.000 0.463 107 E N 3.897 123.971 120.200 -0.209 0.000 2.051 107 E HA 0.022 4.372 4.350 0.001 0.000 0.189 107 E C -0.795 175.335 176.600 -0.782 0.000 0.979 107 E CA 1.374 57.465 56.400 -0.516 0.000 0.803 107 E CB 0.184 29.528 29.700 -0.592 0.000 0.761 107 E HN 0.613 nan 8.360 nan 0.000 0.451 108 Y N -1.828 118.432 120.300 -0.067 0.000 2.625 108 Y HA 0.514 5.064 4.550 0.001 0.000 0.338 108 Y C -0.676 175.231 175.900 0.012 0.000 1.123 108 Y CA -1.213 56.905 58.100 0.030 0.000 1.046 108 Y CB 2.015 40.573 38.460 0.163 0.000 1.299 108 Y HN -0.158 nan 8.280 nan 0.000 0.464 109 S N 1.127 116.968 115.700 0.234 0.000 2.536 109 S HA 0.920 5.391 4.470 0.001 0.000 0.271 109 S C -1.496 173.191 174.600 0.145 0.000 1.134 109 S CA -0.841 57.358 58.200 -0.002 0.000 0.897 109 S CB 1.732 64.879 63.200 -0.088 0.000 1.094 109 S HN 0.722 nan 8.310 nan 0.000 0.473 110 F N -1.121 119.011 119.950 0.305 0.000 2.719 110 F HA 0.781 5.308 4.527 0.001 0.000 0.309 110 F C -1.000 175.022 175.800 0.370 0.000 1.138 110 F CA -1.180 56.987 58.000 0.279 0.000 0.943 110 F CB 1.063 40.158 39.000 0.159 0.000 1.304 110 F HN 0.789 nan 8.300 nan 0.000 0.445 111 K N -0.055 120.581 120.400 0.393 0.000 2.346 111 K HA 0.875 5.195 4.320 0.001 0.000 0.238 111 K C -1.796 174.997 176.600 0.322 0.000 1.039 111 K CA -0.727 55.716 56.287 0.260 0.000 0.861 111 K CB 2.618 35.126 32.500 0.013 0.000 1.278 111 K HN 0.805 nan 8.250 nan 0.000 0.460 112 D N -1.476 119.074 120.400 0.249 0.000 2.825 112 D HA 0.068 4.708 4.640 0.001 0.000 0.327 112 D C -0.056 176.304 176.300 0.100 0.000 1.277 112 D CA -0.724 53.395 54.000 0.199 0.000 0.950 112 D CB 0.085 41.051 40.800 0.277 0.000 1.438 112 D HN 0.638 nan 8.370 nan 0.000 0.526 113 N N -1.012 117.736 118.700 0.079 0.000 2.192 113 N HA -0.121 4.619 4.740 0.001 0.000 0.188 113 N C 0.926 176.437 175.510 0.001 0.000 1.013 113 N CA 1.585 54.657 53.050 0.036 0.000 0.863 113 N CB 0.073 38.581 38.487 0.036 0.000 0.990 113 N HN 0.314 nan 8.380 nan 0.000 0.430 114 S N -0.668 115.027 115.700 -0.007 0.000 2.599 114 S HA 0.173 4.643 4.470 0.001 0.000 0.236 114 S C 0.143 174.633 174.600 -0.183 0.000 1.077 114 S CA -0.172 57.989 58.200 -0.066 0.000 0.906 114 S CB 0.469 63.651 63.200 -0.030 0.000 0.804 114 S HN 0.253 nan 8.310 nan 0.000 0.497 115 N N 0.815 119.380 118.700 -0.225 0.000 2.321 115 N HA 0.548 5.288 4.740 0.001 0.000 0.290 115 N C -1.567 173.556 175.510 -0.645 0.000 1.212 115 N CA -0.446 52.294 53.050 -0.516 0.000 0.767 115 N CB 1.812 39.870 38.487 -0.714 0.000 1.494 115 N HN 0.061 nan 8.380 nan 0.000 0.479 116 L N 1.185 121.909 121.223 -0.832 0.000 2.325 116 L HA 0.523 4.863 4.340 0.001 0.000 0.278 116 L C -1.181 175.231 176.870 -0.763 0.000 1.023 116 L CA -0.774 53.620 54.840 -0.743 0.000 0.811 116 L CB 0.775 42.230 42.059 -1.007 0.000 1.249 116 L HN 0.438 nan 8.230 nan 0.000 0.431 117 Y N 2.554 122.635 120.300 -0.366 0.000 2.346 117 Y HA 0.550 5.101 4.550 0.001 0.000 0.332 117 Y C -0.243 175.399 175.900 -0.429 0.000 0.985 117 Y CA -0.810 57.003 58.100 -0.478 0.000 1.112 117 Y CB 1.843 39.775 38.460 -0.879 0.000 1.170 117 Y HN 0.353 nan 8.280 nan 0.000 0.447 118 M N 4.660 124.200 119.600 -0.099 0.000 2.043 118 M HA 0.469 4.949 4.480 0.001 0.000 0.322 118 M C -1.279 174.987 176.300 -0.056 0.000 0.962 118 M CA -0.841 54.427 55.300 -0.054 0.000 0.927 118 M CB 1.445 34.060 32.600 0.026 0.000 1.466 118 M HN 0.284 nan 8.290 nan 0.000 0.412 119 V N 4.420 124.289 119.914 -0.075 0.000 2.364 119 V HA 0.417 4.537 4.120 0.001 0.000 0.272 119 V C -0.035 176.044 176.094 -0.026 0.000 1.036 119 V CA -0.328 61.937 62.300 -0.060 0.000 0.880 119 V CB 1.214 32.973 31.823 -0.107 0.000 0.991 119 V HN 0.836 nan 8.190 nan 0.000 0.460 120 M N 3.437 123.082 119.600 0.076 0.000 2.706 120 M HA 0.440 4.920 4.480 0.001 0.000 0.304 120 M C 0.250 176.718 176.300 0.281 0.000 1.217 120 M CA -0.503 54.873 55.300 0.127 0.000 0.922 120 M CB 1.621 34.300 32.600 0.131 0.000 1.637 120 M HN 0.777 nan 8.290 nan 0.000 0.492 121 E N 0.833 121.189 120.200 0.260 0.000 2.384 121 E HA -0.007 4.343 4.350 0.001 0.000 0.266 121 E C -1.344 175.423 176.600 0.278 0.000 1.012 121 E CA -0.319 56.268 56.400 0.311 0.000 0.901 121 E CB 0.280 30.090 29.700 0.184 0.000 0.967 121 E HN 0.557 nan 8.360 nan 0.000 0.435 122 Y N 3.574 123.934 120.300 0.101 0.000 2.436 122 Y HA 0.232 4.782 4.550 0.001 0.000 0.336 122 Y C -0.912 174.991 175.900 0.004 0.000 1.049 122 Y CA -0.759 57.355 58.100 0.025 0.000 1.294 122 Y CB 0.729 39.167 38.460 -0.038 0.000 1.179 122 Y HN 0.330 nan 8.280 nan 0.000 0.520 123 V N 10.726 130.501 119.914 -0.231 0.000 2.257 123 V HA 0.212 4.333 4.120 0.001 0.000 0.269 123 V C -1.772 174.074 176.094 -0.414 0.000 1.040 123 V CA -1.284 60.857 62.300 -0.265 0.000 0.813 123 V CB 1.007 32.820 31.823 -0.016 0.000 1.065 123 V HN 0.734 nan 8.190 nan 0.000 0.457 124 P HA -0.013 nan 4.420 nan 0.000 0.222 124 P C 1.700 178.918 177.300 -0.136 0.000 1.153 124 P CA 0.950 63.621 63.100 -0.715 0.000 0.798 124 P CB 0.316 31.371 31.700 -1.075 0.000 0.796 125 G N -0.547 108.238 108.800 -0.025 0.000 2.535 125 G HA2 0.156 4.116 3.960 0.001 0.000 0.218 125 G HA3 0.156 4.116 3.960 0.001 0.000 0.218 125 G C 0.892 175.971 174.900 0.297 0.000 1.122 125 G CA 0.565 45.758 45.100 0.154 0.000 0.769 125 G HN 0.632 nan 8.290 nan 0.000 0.549 126 G N -0.416 108.493 108.800 0.181 0.000 2.796 126 G HA2 -0.202 3.759 3.960 0.001 0.000 0.226 126 G HA3 -0.202 3.759 3.960 0.001 0.000 0.226 126 G C -0.230 174.774 174.900 0.173 0.000 1.381 126 G CA -0.202 44.973 45.100 0.126 0.000 0.867 126 G HN 0.537 nan 8.290 nan 0.000 0.552 127 E N -0.605 119.651 120.200 0.094 0.000 2.404 127 E HA 0.274 4.625 4.350 0.001 0.000 0.261 127 E C 1.694 178.391 176.600 0.162 0.000 1.074 127 E CA 0.100 56.578 56.400 0.130 0.000 0.917 127 E CB 0.652 30.430 29.700 0.128 0.000 0.965 127 E HN 0.539 nan 8.360 nan 0.000 0.433 128 M N 2.459 122.201 119.600 0.237 0.000 2.229 128 M HA -0.124 4.356 4.480 0.001 0.000 0.264 128 M C 1.626 178.069 176.300 0.238 0.000 1.063 128 M CA 1.196 56.690 55.300 0.323 0.000 1.114 128 M CB -0.007 32.711 32.600 0.196 0.000 1.387 128 M HN 0.668 nan 8.290 nan 0.000 0.420 129 F N 0.955 120.931 119.950 0.044 0.000 2.063 129 F HA -0.322 4.206 4.527 0.001 0.000 0.298 129 F C 2.379 178.160 175.800 -0.032 0.000 1.109 129 F CA 2.469 60.468 58.000 -0.003 0.000 1.212 129 F CB -0.626 38.367 39.000 -0.012 0.000 0.973 129 F HN 0.284 nan 8.300 nan 0.000 0.480 130 S N -1.189 114.444 115.700 -0.112 0.000 2.395 130 S HA -0.152 4.319 4.470 0.001 0.000 0.225 130 S C 1.847 176.350 174.600 -0.162 0.000 1.027 130 S CA 0.943 59.022 58.200 -0.201 0.000 0.965 130 S CB -0.834 62.295 63.200 -0.119 0.000 0.812 130 S HN 0.477 nan 8.310 nan 0.000 0.482 131 H N 1.445 120.550 119.070 0.059 0.000 2.353 131 H HA 0.049 4.605 4.556 0.001 0.000 0.300 131 H C 2.216 177.543 175.328 -0.003 0.000 1.090 131 H CA 1.384 57.487 56.048 0.091 0.000 1.327 131 H CB -0.770 29.147 29.762 0.258 0.000 1.383 131 H HN 0.299 nan 8.280 nan 0.000 0.508 132 L N 1.024 122.272 121.223 0.043 0.000 2.083 132 L HA -0.125 4.215 4.340 0.001 0.000 0.209 132 L C 2.242 178.922 176.870 -0.318 0.000 1.083 132 L CA 1.557 56.203 54.840 -0.323 0.000 0.752 132 L CB -0.194 41.563 42.059 -0.502 0.000 0.899 132 L HN -0.023 nan 8.230 nan 0.000 0.433 133 R N -0.659 119.636 120.500 -0.341 0.000 2.153 133 R HA -0.020 4.320 4.340 0.001 0.000 0.218 133 R C 2.327 178.530 176.300 -0.161 0.000 1.072 133 R CA 0.990 56.905 56.100 -0.308 0.000 0.990 133 R CB -0.559 29.468 30.300 -0.454 0.000 0.889 133 R HN 0.462 nan 8.270 nan 0.000 0.452 134 R N 0.714 121.154 120.500 -0.099 0.000 2.062 134 R HA 0.059 4.399 4.340 0.001 0.000 0.226 134 R C 2.174 178.456 176.300 -0.030 0.000 1.125 134 R CA 0.939 57.018 56.100 -0.035 0.000 0.966 134 R CB -0.129 30.185 30.300 0.024 0.000 0.861 134 R HN 0.073 nan 8.270 nan 0.000 0.433 135 I N -0.115 120.441 120.570 -0.024 0.000 2.394 135 I HA -0.093 4.078 4.170 0.001 0.000 0.251 135 I C 1.807 177.899 176.117 -0.041 0.000 1.136 135 I CA 1.326 62.617 61.300 -0.014 0.000 1.425 135 I CB -0.101 37.924 38.000 0.041 0.000 1.079 135 I HN 0.676 nan 8.210 nan 0.000 0.425 136 G N 1.319 110.060 108.800 -0.097 0.000 3.922 136 G HA2 -0.254 3.706 3.960 0.001 0.000 0.208 136 G HA3 -0.254 3.706 3.960 0.001 0.000 0.208 136 G C 0.483 175.287 174.900 -0.160 0.000 1.491 136 G CA 0.129 45.163 45.100 -0.110 0.000 1.017 136 G HN 0.478 nan 8.290 nan 0.000 0.603 137 R N -0.829 119.595 120.500 -0.128 0.000 2.799 137 R HA 0.770 5.111 4.340 0.001 0.000 0.270 137 R C -1.525 174.760 176.300 -0.026 0.000 1.010 137 R CA -0.994 55.007 56.100 -0.164 0.000 0.916 137 R CB 1.044 31.284 30.300 -0.099 0.000 1.228 137 R HN 0.251 nan 8.270 nan 0.000 0.469 138 F N 0.919 120.798 119.950 -0.119 0.000 2.480 138 F HA 0.383 4.910 4.527 0.001 0.000 0.329 138 F C 0.621 176.377 175.800 -0.073 0.000 1.091 138 F CA -1.488 56.404 58.000 -0.179 0.000 0.972 138 F CB 2.139 40.862 39.000 -0.462 0.000 1.150 138 F HN 0.728 nan 8.300 nan 0.000 0.467 139 S N 1.355 117.156 115.700 0.169 0.000 2.572 139 S HA 0.088 4.559 4.470 0.001 0.000 0.279 139 S C 0.900 175.564 174.600 0.107 0.000 1.341 139 S CA -0.511 57.747 58.200 0.096 0.000 1.043 139 S CB 0.685 63.914 63.200 0.049 0.000 0.887 139 S HN 0.689 nan 8.310 nan 0.000 0.516 140 E N 1.831 122.097 120.200 0.110 0.000 2.160 140 E HA -0.114 4.236 4.350 0.001 0.000 0.195 140 E C -0.905 175.696 176.600 0.001 0.000 0.991 140 E CA 1.228 57.746 56.400 0.196 0.000 0.810 140 E CB -1.373 28.503 29.700 0.294 0.000 0.742 140 E HN 0.595 nan 8.360 nan 0.000 0.466 141 P HA -0.207 nan 4.420 nan 0.000 0.214 141 P C 1.295 178.509 177.300 -0.143 0.000 1.163 141 P CA 1.326 64.317 63.100 -0.182 0.000 0.883 141 P CB -0.055 31.547 31.700 -0.162 0.000 0.788 142 H N 0.342 119.267 119.070 -0.242 0.000 2.290 142 H HA -0.106 4.450 4.556 0.001 0.000 0.298 142 H C 1.782 176.871 175.328 -0.399 0.000 1.087 142 H CA 2.156 57.968 56.048 -0.394 0.000 1.291 142 H CB -0.993 28.550 29.762 -0.366 0.000 1.369 142 H HN -0.046 nan 8.280 nan 0.000 0.492 143 A N 0.999 123.826 122.820 0.011 0.000 1.933 143 A HA -0.146 4.175 4.320 0.001 0.000 0.218 143 A C 2.612 180.340 177.584 0.239 0.000 1.175 143 A CA 1.595 53.760 52.037 0.212 0.000 0.628 143 A CB -0.634 18.548 19.000 0.303 0.000 0.814 143 A HN 0.489 nan 8.150 nan 0.000 0.444 144 R N -1.801 118.697 120.500 -0.002 0.000 2.148 144 R HA -0.092 4.248 4.340 0.001 0.000 0.223 144 R C 1.832 178.108 176.300 -0.040 0.000 1.088 144 R CA 1.269 57.203 56.100 -0.277 0.000 0.985 144 R CB -0.352 29.350 30.300 -0.996 0.000 0.880 144 R HN 0.499 nan 8.270 nan 0.000 0.451 145 F N 0.490 120.277 119.950 -0.272 0.000 2.134 145 F HA -0.215 4.312 4.527 0.001 0.000 0.299 145 F C 1.229 176.944 175.800 -0.142 0.000 1.097 145 F CA 1.392 59.209 58.000 -0.306 0.000 1.264 145 F CB -0.291 38.413 39.000 -0.493 0.000 1.001 145 F HN -0.014 nan 8.300 nan 0.000 0.479 146 Y N 0.167 120.428 120.300 -0.065 0.000 2.286 146 Y HA 0.109 4.659 4.550 0.001 0.000 0.293 146 Y C 2.622 178.499 175.900 -0.039 0.000 1.124 146 Y CA 0.392 58.420 58.100 -0.120 0.000 1.178 146 Y CB -1.678 36.830 38.460 0.079 0.000 1.010 146 Y HN 0.128 nan 8.280 nan 0.000 0.536 147 A N 0.530 123.543 122.820 0.322 0.000 1.865 147 A HA -0.184 4.137 4.320 0.001 0.000 0.217 147 A C 2.556 180.301 177.584 0.269 0.000 1.191 147 A CA 2.346 54.620 52.037 0.396 0.000 0.623 147 A CB -1.314 18.121 19.000 0.725 0.000 0.826 147 A HN 0.380 nan 8.150 nan 0.000 0.444 148 A N -0.837 122.075 122.820 0.152 0.000 1.917 148 A HA -0.284 4.036 4.320 0.001 0.000 0.219 148 A C 2.132 179.709 177.584 -0.013 0.000 1.182 148 A CA 1.954 53.943 52.037 -0.079 0.000 0.633 148 A CB -0.634 18.144 19.000 -0.369 0.000 0.819 148 A HN 0.703 nan 8.150 nan 0.000 0.448 149 Q N -0.937 118.727 119.800 -0.226 0.000 2.123 149 Q HA -0.051 4.290 4.340 0.001 0.000 0.199 149 Q C 1.938 177.827 176.000 -0.184 0.000 0.966 149 Q CA 1.099 56.626 55.803 -0.461 0.000 0.845 149 Q CB -0.174 28.029 28.738 -0.892 0.000 0.907 149 Q HN 0.622 nan 8.270 nan 0.000 0.439 150 I N 0.141 120.641 120.570 -0.116 0.000 2.439 150 I HA -0.162 4.008 4.170 0.001 0.000 0.251 150 I C 2.238 178.279 176.117 -0.127 0.000 1.139 150 I CA 0.869 62.046 61.300 -0.205 0.000 1.438 150 I CB -0.947 36.890 38.000 -0.271 0.000 1.085 150 I HN 0.045 nan 8.210 nan 0.000 0.427 151 V N 1.203 121.193 119.914 0.127 0.000 2.295 151 V HA -0.261 3.860 4.120 0.001 0.000 0.246 151 V C 2.618 178.876 176.094 0.274 0.000 1.049 151 V CA 1.558 64.035 62.300 0.295 0.000 1.024 151 V CB -0.546 31.408 31.823 0.219 0.000 0.648 151 V HN 0.301 nan 8.190 nan 0.000 0.447 152 L N -0.477 120.926 121.223 0.300 0.000 1.994 152 L HA -0.181 4.159 4.340 0.001 0.000 0.208 152 L C 2.702 179.725 176.870 0.254 0.000 1.071 152 L CA 2.110 57.181 54.840 0.385 0.000 0.745 152 L CB -1.101 41.344 42.059 0.643 0.000 0.892 152 L HN 0.331 nan 8.230 nan 0.000 0.431 153 T N -0.090 114.642 114.554 0.298 0.000 2.653 153 T HA -0.221 4.130 4.350 0.001 0.000 0.268 153 T C 1.688 176.422 174.700 0.057 0.000 1.035 153 T CA 1.628 63.766 62.100 0.063 0.000 1.154 153 T CB -0.302 68.660 68.868 0.156 0.000 0.862 153 T HN 0.073 nan 8.240 nan 0.000 0.441 154 F N 1.239 121.107 119.950 -0.137 0.000 2.146 154 F HA 0.075 4.602 4.527 0.001 0.000 0.298 154 F C 2.504 178.084 175.800 -0.367 0.000 1.096 154 F CA 0.466 58.193 58.000 -0.455 0.000 1.275 154 F CB -1.122 37.406 39.000 -0.787 0.000 1.008 154 F HN 0.300 nan 8.300 nan 0.000 0.480 155 E N -0.675 119.619 120.200 0.157 0.000 2.130 155 E HA -0.314 4.036 4.350 0.001 0.000 0.196 155 E C 2.216 178.850 176.600 0.057 0.000 0.998 155 E CA 1.634 58.123 56.400 0.148 0.000 0.806 155 E CB -0.458 29.332 29.700 0.150 0.000 0.738 155 E HN 0.484 nan 8.360 nan 0.000 0.459 156 Y N 0.464 120.665 120.300 -0.165 0.000 2.176 156 Y HA -0.039 4.511 4.550 0.001 0.000 0.291 156 Y C 1.898 177.680 175.900 -0.196 0.000 1.122 156 Y CA 1.346 59.308 58.100 -0.230 0.000 1.128 156 Y CB -0.226 37.844 38.460 -0.651 0.000 1.005 156 Y HN -0.015 nan 8.280 nan 0.000 0.509 157 L N -0.367 120.769 121.223 -0.145 0.000 2.017 157 L HA -0.262 4.079 4.340 0.001 0.000 0.208 157 L C 2.473 179.237 176.870 -0.177 0.000 1.073 157 L CA 1.490 56.220 54.840 -0.183 0.000 0.745 157 L CB -0.779 41.309 42.059 0.048 0.000 0.894 157 L HN 0.325 nan 8.230 nan 0.000 0.432 158 H N -0.527 118.438 119.070 -0.175 0.000 2.387 158 H HA -0.114 4.443 4.556 0.001 0.000 0.299 158 H C 2.598 177.814 175.328 -0.186 0.000 1.090 158 H CA 1.366 57.319 56.048 -0.159 0.000 1.332 158 H CB -0.513 29.214 29.762 -0.058 0.000 1.386 158 H HN 0.391 nan 8.280 nan 0.000 0.516 159 S N 0.174 115.815 115.700 -0.098 0.000 2.442 159 S HA -0.064 4.406 4.470 0.001 0.000 0.236 159 S C 1.719 176.136 174.600 -0.305 0.000 1.007 159 S CA 0.705 58.806 58.200 -0.164 0.000 0.965 159 S CB -0.457 62.645 63.200 -0.163 0.000 0.773 159 S HN 0.334 nan 8.310 nan 0.000 0.504 160 L N 1.329 122.257 121.223 -0.492 0.000 2.685 160 L HA 0.253 4.593 4.340 0.001 0.000 0.233 160 L C -0.163 176.346 176.870 -0.601 0.000 1.173 160 L CA -0.071 54.328 54.840 -0.735 0.000 0.961 160 L CB -0.473 40.830 42.059 -1.261 0.000 1.217 160 L HN 0.140 nan 8.230 nan 0.000 0.478 161 D N 1.114 121.310 120.400 -0.339 0.000 2.772 161 D HA -0.172 4.468 4.640 0.001 0.000 0.233 161 D C -0.273 175.895 176.300 -0.220 0.000 1.143 161 D CA 0.942 54.804 54.000 -0.231 0.000 0.700 161 D CB -0.850 39.841 40.800 -0.182 0.000 1.076 161 D HN 0.268 nan 8.370 nan 0.000 0.430 162 L N 0.911 122.009 121.223 -0.208 0.000 2.319 162 L HA 0.475 4.815 4.340 0.001 0.000 0.281 162 L C 0.669 177.539 176.870 0.000 0.000 1.005 162 L CA -0.660 54.116 54.840 -0.106 0.000 0.828 162 L CB 1.527 43.512 42.059 -0.124 0.000 1.227 162 L HN -0.095 nan 8.230 nan 0.000 0.415 163 I N 2.852 123.415 120.570 -0.011 0.000 2.315 163 I HA 0.050 4.220 4.170 0.001 0.000 0.291 163 I C 0.575 176.720 176.117 0.047 0.000 1.006 163 I CA -0.502 60.778 61.300 -0.034 0.000 1.265 163 I CB 1.104 39.066 38.000 -0.065 0.000 1.387 163 I HN 0.613 nan 8.210 nan 0.000 0.475 164 Y N 6.501 126.710 120.300 -0.153 0.000 2.224 164 Y HA -0.238 4.313 4.550 0.001 0.000 0.289 164 Y C 1.879 177.725 175.900 -0.090 0.000 1.146 164 Y CA 1.252 59.268 58.100 -0.139 0.000 1.182 164 Y CB -0.161 38.219 38.460 -0.134 0.000 0.983 164 Y HN 0.606 nan 8.280 nan 0.000 0.524 165 R N -0.744 119.627 120.500 -0.215 0.000 4.024 165 R HA -0.261 4.079 4.340 0.001 0.000 0.391 165 R C -0.257 175.836 176.300 -0.346 0.000 1.157 165 R CA 1.465 57.435 56.100 -0.218 0.000 1.215 165 R CB -1.683 28.582 30.300 -0.058 0.000 1.738 165 R HN 0.407 nan 8.270 nan 0.000 0.566 166 D N -0.535 119.431 120.400 -0.724 0.000 2.908 166 D HA 0.173 4.814 4.640 0.001 0.000 0.361 166 D C -0.999 175.115 176.300 -0.311 0.000 1.416 166 D CA -0.457 53.229 54.000 -0.522 0.000 0.796 166 D CB 0.346 40.903 40.800 -0.405 0.000 1.185 166 D HN 0.035 nan 8.370 nan 0.000 0.451 167 L N 1.947 123.171 121.223 0.003 0.000 2.453 167 L HA 0.350 4.690 4.340 0.001 0.000 0.272 167 L C -0.518 176.164 176.870 -0.313 0.000 1.182 167 L CA 0.766 55.704 54.840 0.162 0.000 0.858 167 L CB 0.117 42.405 42.059 0.381 0.000 1.120 167 L HN 0.109 nan 8.230 nan 0.000 0.474 168 K N 2.669 122.881 120.400 -0.313 0.000 2.736 168 K HA 0.372 4.692 4.320 0.001 0.000 0.290 168 K C -2.616 173.926 176.600 -0.097 0.000 1.033 168 K CA -1.134 54.815 56.287 -0.565 0.000 0.852 168 K CB -0.531 31.558 32.500 -0.685 0.000 1.494 168 K HN 0.007 nan 8.250 nan 0.000 0.378 169 P HA -0.149 nan 4.420 nan 0.000 0.219 169 P C -0.022 177.382 177.300 0.174 0.000 1.146 169 P CA 1.321 64.528 63.100 0.180 0.000 0.808 169 P CB 0.172 32.056 31.700 0.307 0.000 0.779 170 E N -1.345 118.897 120.200 0.070 0.000 2.478 170 E HA -0.049 4.302 4.350 0.001 0.000 0.198 170 E C 0.842 177.467 176.600 0.042 0.000 1.046 170 E CA 0.573 56.972 56.400 -0.003 0.000 0.870 170 E CB -0.612 28.957 29.700 -0.218 0.000 0.818 170 E HN 0.255 nan 8.360 nan 0.000 0.527 171 N N -0.042 118.698 118.700 0.067 0.000 2.238 171 N HA 0.146 4.887 4.740 0.001 0.000 0.222 171 N C -0.755 174.832 175.510 0.129 0.000 1.133 171 N CA 0.098 53.220 53.050 0.120 0.000 0.854 171 N CB 0.710 39.303 38.487 0.177 0.000 1.041 171 N HN 0.105 nan 8.380 nan 0.000 0.510 172 L N 1.412 122.698 121.223 0.105 0.000 2.324 172 L HA 0.394 4.734 4.340 0.001 0.000 0.274 172 L C -0.836 176.094 176.870 0.100 0.000 1.012 172 L CA -0.776 54.111 54.840 0.079 0.000 0.859 172 L CB 1.169 43.241 42.059 0.023 0.000 1.224 172 L HN -0.235 nan 8.230 nan 0.000 0.429 173 L N 4.181 125.476 121.223 0.120 0.000 2.349 173 L HA 0.381 4.721 4.340 0.001 0.000 0.275 173 L C 0.083 177.030 176.870 0.129 0.000 1.115 173 L CA 0.115 55.037 54.840 0.137 0.000 0.820 173 L CB 1.230 43.373 42.059 0.141 0.000 1.135 173 L HN 0.366 nan 8.230 nan 0.000 0.445 174 I N 3.437 124.101 120.570 0.158 0.000 2.304 174 I HA 0.198 4.368 4.170 0.001 0.000 0.291 174 I C 0.127 176.300 176.117 0.093 0.000 1.018 174 I CA -0.783 60.599 61.300 0.136 0.000 1.260 174 I CB 1.016 39.127 38.000 0.185 0.000 1.390 174 I HN 0.637 nan 8.210 nan 0.000 0.475 175 D N 4.238 124.693 120.400 0.092 0.000 2.398 175 D HA 0.027 4.668 4.640 0.001 0.000 0.264 175 D C 0.857 177.167 176.300 0.016 0.000 1.263 175 D CA -0.263 53.764 54.000 0.045 0.000 1.037 175 D CB 0.539 41.381 40.800 0.070 0.000 1.101 175 D HN 0.383 nan 8.370 nan 0.000 0.551 176 Q N -1.519 118.277 119.800 -0.006 0.000 2.248 176 Q HA -0.160 4.181 4.340 0.001 0.000 0.208 176 Q C 1.534 177.538 176.000 0.006 0.000 0.984 176 Q CA 1.802 57.598 55.803 -0.011 0.000 0.875 176 Q CB -0.060 28.667 28.738 -0.018 0.000 0.910 176 Q HN 0.410 nan 8.270 nan 0.000 0.433 177 Q N -2.441 117.396 119.800 0.061 0.000 2.378 177 Q HA 0.266 4.606 4.340 0.001 0.000 0.216 177 Q C 0.957 177.062 176.000 0.175 0.000 0.892 177 Q CA 0.852 56.724 55.803 0.115 0.000 0.931 177 Q CB 1.292 30.125 28.738 0.158 0.000 1.086 177 Q HN 0.405 nan 8.270 nan 0.000 0.528 178 G N 0.124 109.011 108.800 0.145 0.000 2.148 178 G HA2 -0.236 3.724 3.960 0.001 0.000 0.203 178 G HA3 -0.236 3.724 3.960 0.001 0.000 0.203 178 G C -0.463 174.583 174.900 0.243 0.000 0.993 178 G CA -0.357 44.806 45.100 0.105 0.000 0.661 178 G HN 0.201 nan 8.290 nan 0.000 0.518 179 Y N 0.096 120.515 120.300 0.199 0.000 2.453 179 Y HA 0.693 5.243 4.550 0.001 0.000 0.326 179 Y C 1.085 177.069 175.900 0.141 0.000 1.186 179 Y CA -1.404 56.813 58.100 0.196 0.000 1.200 179 Y CB 0.801 39.399 38.460 0.230 0.000 1.247 179 Y HN 0.024 nan 8.280 nan 0.000 0.482 180 I N 1.825 122.499 120.570 0.173 0.000 2.836 180 I HA 0.012 4.183 4.170 0.001 0.000 0.285 180 I C -0.340 175.924 176.117 0.245 0.000 1.174 180 I CA 0.070 61.427 61.300 0.094 0.000 1.405 180 I CB 0.791 38.747 38.000 -0.074 0.000 1.385 180 I HN 0.635 nan 8.210 nan 0.000 0.594 181 Q N 3.425 123.333 119.800 0.181 0.000 2.295 181 Q HA 0.387 4.728 4.340 0.001 0.000 0.259 181 Q C -1.233 174.876 176.000 0.182 0.000 0.966 181 Q CA -0.346 55.577 55.803 0.200 0.000 0.763 181 Q CB 2.067 30.901 28.738 0.160 0.000 1.283 181 Q HN 0.400 nan 8.270 nan 0.000 0.445 182 V N 2.850 122.889 119.914 0.209 0.000 2.488 182 V HA 0.460 4.581 4.120 0.001 0.000 0.277 182 V C 0.543 176.843 176.094 0.343 0.000 1.046 182 V CA -0.309 62.118 62.300 0.212 0.000 0.986 182 V CB 0.637 32.535 31.823 0.125 0.000 0.989 182 V HN 0.897 nan 8.190 nan 0.000 0.475 183 T N 0.586 115.324 114.554 0.307 0.000 2.922 183 T HA 0.473 4.823 4.350 0.001 0.000 0.281 183 T C -0.081 174.864 174.700 0.408 0.000 1.005 183 T CA -0.573 61.743 62.100 0.359 0.000 0.982 183 T CB 1.273 70.287 68.868 0.245 0.000 1.158 183 T HN 0.794 nan 8.240 nan 0.000 0.566 184 D N -0.109 120.526 120.400 0.391 0.000 3.437 184 D HA -0.153 4.487 4.640 0.001 0.000 0.243 184 D C -1.089 175.360 176.300 0.249 0.000 1.104 184 D CA 0.138 54.311 54.000 0.288 0.000 1.009 184 D CB -0.812 40.099 40.800 0.185 0.000 0.937 184 D HN 0.567 nan 8.370 nan 0.000 0.417 185 F N 0.184 120.250 119.950 0.192 0.000 2.730 185 F HA 0.302 4.830 4.527 0.001 0.000 0.295 185 F C 2.107 177.918 175.800 0.019 0.000 1.143 185 F CA 0.287 58.407 58.000 0.201 0.000 1.367 185 F CB 0.786 39.922 39.000 0.225 0.000 0.970 185 F HN 0.312 nan 8.300 nan 0.000 0.514 186 G N -0.863 107.897 108.800 -0.066 0.000 2.572 186 G HA2 -0.168 3.792 3.960 0.001 0.000 0.216 186 G HA3 -0.168 3.792 3.960 0.001 0.000 0.216 186 G C 1.074 175.430 174.900 -0.907 0.000 1.133 186 G CA 0.514 45.365 45.100 -0.415 0.000 0.791 186 G HN 0.319 nan 8.290 nan 0.000 0.538 187 F N 0.983 120.803 119.950 -0.217 0.000 2.678 187 F HA 0.559 5.087 4.527 0.001 0.000 0.305 187 F C 1.527 177.257 175.800 -0.116 0.000 1.090 187 F CA -1.085 56.776 58.000 -0.232 0.000 1.272 187 F CB 0.224 39.082 39.000 -0.235 0.000 1.060 187 F HN 0.111 nan 8.300 nan 0.000 0.576 188 A N 1.223 124.045 122.820 0.003 0.000 2.425 188 A HA 0.399 4.719 4.320 0.001 0.000 0.242 188 A C 0.251 177.923 177.584 0.146 0.000 1.077 188 A CA -0.049 52.058 52.037 0.116 0.000 0.781 188 A CB 0.347 19.529 19.000 0.304 0.000 1.020 188 A HN 0.240 nan 8.150 nan 0.000 0.494 189 K N 0.581 121.058 120.400 0.128 0.000 2.468 189 K HA 0.370 4.690 4.320 0.001 0.000 0.252 189 K C -0.773 175.872 176.600 0.075 0.000 0.932 189 K CA -0.671 55.691 56.287 0.124 0.000 0.794 189 K CB 1.678 34.239 32.500 0.102 0.000 1.241 189 K HN 0.763 nan 8.250 nan 0.000 0.428 190 R N 3.301 123.848 120.500 0.078 0.000 2.235 190 R HA 0.253 4.593 4.340 0.001 0.000 0.338 190 R C -1.227 175.081 176.300 0.012 0.000 1.087 190 R CA -0.335 55.748 56.100 -0.029 0.000 0.948 190 R CB 0.746 30.965 30.300 -0.136 0.000 1.099 190 R HN 0.309 nan 8.270 nan 0.000 0.483 191 V N 4.863 124.758 119.914 -0.031 0.000 2.525 191 V HA 0.419 4.539 4.120 0.001 0.000 0.299 191 V C -1.060 174.997 176.094 -0.062 0.000 1.034 191 V CA -0.882 61.400 62.300 -0.030 0.000 0.863 191 V CB 1.778 33.574 31.823 -0.045 0.000 0.999 191 V HN 0.719 nan 8.190 nan 0.000 0.423 192 K N 5.343 125.720 120.400 -0.039 0.000 2.205 192 K HA 0.697 5.017 4.320 0.001 0.000 0.279 192 K C 0.728 177.301 176.600 -0.046 0.000 1.027 192 K CA 0.344 56.604 56.287 -0.045 0.000 0.932 192 K CB 1.447 33.936 32.500 -0.019 0.000 1.032 192 K HN 1.437 nan 8.250 nan 0.000 0.466 193 G N 2.684 111.447 108.800 -0.061 0.000 2.498 193 G HA2 -0.285 3.675 3.960 0.001 0.000 0.251 193 G HA3 -0.285 3.675 3.960 0.001 0.000 0.251 193 G C -0.740 174.082 174.900 -0.129 0.000 1.170 193 G CA -0.551 44.508 45.100 -0.068 0.000 0.944 193 G HN 0.597 nan 8.290 nan 0.000 0.567 194 R N -0.274 120.126 120.500 -0.167 0.000 2.670 194 R HA 0.722 5.063 4.340 0.001 0.000 0.289 194 R C -0.320 175.661 176.300 -0.530 0.000 0.965 194 R CA -0.041 55.835 56.100 -0.374 0.000 0.899 194 R CB 2.103 32.125 30.300 -0.464 0.000 1.173 194 R HN 0.708 nan 8.270 nan 0.000 0.456 195 T N 0.318 114.375 114.554 -0.827 0.000 2.864 195 T HA 0.572 4.922 4.350 0.001 0.000 0.289 195 T C -1.194 172.816 174.700 -1.149 0.000 1.082 195 T CA -0.571 61.089 62.100 -0.733 0.000 1.009 195 T CB 0.958 69.545 68.868 -0.468 0.000 1.234 195 T HN 0.394 nan 8.240 nan 0.000 0.526 199 C N 1.360 120.612 119.300 -0.081 0.000 2.931 199 C HA 1.021 5.482 4.460 0.001 0.000 0.370 199 C C 0.230 175.038 174.990 -0.304 0.000 1.071 199 C CA 0.156 59.027 59.018 -0.244 0.000 1.266 199 C CB 1.031 28.659 27.740 -0.187 0.000 1.691 199 C HN 1.534 nan 8.230 nan 0.000 0.511 200 G N 1.823 110.383 108.800 -0.399 0.000 2.368 200 G HA2 0.513 4.473 3.960 0.001 0.000 0.269 200 G HA3 0.513 4.473 3.960 0.001 0.000 0.269 200 G C -1.039 173.729 174.900 -0.220 0.000 1.291 200 G CA -0.100 44.797 45.100 -0.337 0.000 0.903 200 G HN 0.947 nan 8.290 nan 0.000 0.483 201 T N 2.733 117.239 114.554 -0.081 0.000 2.837 201 T HA 0.515 4.866 4.350 0.001 0.000 0.285 201 T C -1.344 173.441 174.700 0.142 0.000 0.984 201 T CA -0.707 61.407 62.100 0.024 0.000 1.049 201 T CB 1.973 70.865 68.868 0.040 0.000 0.947 201 T HN 0.218 nan 8.240 nan 0.000 0.472 202 P HA -0.194 nan 4.420 nan 0.000 0.219 202 P C 1.234 178.713 177.300 0.299 0.000 1.161 202 P CA 1.248 64.531 63.100 0.305 0.000 0.909 202 P CB 0.218 32.018 31.700 0.168 0.000 0.793 203 E N -2.519 117.850 120.200 0.283 0.000 2.219 203 E HA -0.193 4.157 4.350 0.001 0.000 0.198 203 E C 1.178 177.875 176.600 0.161 0.000 0.998 203 E CA 1.181 57.732 56.400 0.252 0.000 0.818 203 E CB -0.556 29.302 29.700 0.263 0.000 0.741 203 E HN 0.475 nan 8.360 nan 0.000 0.477 204 Y N -1.048 119.388 120.300 0.227 0.000 2.467 204 Y HA 0.188 4.738 4.550 0.001 0.000 0.250 204 Y C -0.159 175.884 175.900 0.238 0.000 1.155 204 Y CA -0.622 57.631 58.100 0.256 0.000 1.249 204 Y CB 0.600 39.158 38.460 0.164 0.000 1.146 204 Y HN -0.068 nan 8.280 nan 0.000 0.524 205 L N 1.200 122.554 121.223 0.218 0.000 2.410 205 L HA 0.288 4.628 4.340 0.001 0.000 0.273 205 L C 0.692 177.435 176.870 -0.211 0.000 1.144 205 L CA -0.621 54.202 54.840 -0.028 0.000 0.863 205 L CB -0.077 41.911 42.059 -0.119 0.000 1.140 205 L HN 0.139 nan 8.230 nan 0.000 0.463 206 A N 7.569 130.084 122.820 -0.508 0.000 2.371 206 A HA 0.474 4.794 4.320 0.001 0.000 0.257 206 A C -1.299 175.730 177.584 -0.926 0.000 1.089 206 A CA -0.957 50.332 52.037 -1.248 0.000 0.794 206 A CB -0.173 18.370 19.000 -0.762 0.000 1.029 206 A HN 0.720 nan 8.150 nan 0.000 0.488 207 P HA -0.213 nan 4.420 nan 0.000 0.216 207 P C 0.631 177.678 177.300 -0.423 0.000 1.150 207 P CA 1.650 64.377 63.100 -0.622 0.000 0.843 207 P CB 0.145 31.498 31.700 -0.579 0.000 0.787 208 E N -0.010 119.962 120.200 -0.379 0.000 2.118 208 E HA -0.143 4.207 4.350 0.001 0.000 0.195 208 E C 2.243 178.705 176.600 -0.229 0.000 0.992 208 E CA 0.984 57.236 56.400 -0.247 0.000 0.804 208 E CB -1.057 28.532 29.700 -0.185 0.000 0.741 208 E HN 0.330 nan 8.360 nan 0.000 0.458 209 I N 0.578 120.925 120.570 -0.373 0.000 2.163 209 I HA -0.244 3.927 4.170 0.001 0.000 0.240 209 I C 2.296 178.241 176.117 -0.287 0.000 1.081 209 I CA 1.130 62.197 61.300 -0.389 0.000 1.353 209 I CB -0.431 37.217 38.000 -0.586 0.000 1.054 209 I HN 0.077 nan 8.210 nan 0.000 0.407 210 I N 0.928 121.271 120.570 -0.378 0.000 2.194 210 I HA -0.313 3.857 4.170 0.001 0.000 0.246 210 I C 2.334 178.301 176.117 -0.251 0.000 1.093 210 I CA 1.665 62.720 61.300 -0.409 0.000 1.355 210 I CB -0.379 37.332 38.000 -0.481 0.000 1.046 210 I HN 0.249 nan 8.210 nan 0.000 0.413 211 L N -0.045 121.058 121.223 -0.201 0.000 2.552 211 L HA -0.002 4.338 4.340 0.001 0.000 0.227 211 L C 1.083 177.919 176.870 -0.058 0.000 1.146 211 L CA 0.156 54.922 54.840 -0.122 0.000 0.858 211 L CB -0.284 41.706 42.059 -0.115 0.000 0.969 211 L HN 0.215 nan 8.230 nan 0.000 0.451 212 S N -0.248 115.433 115.700 -0.032 0.000 3.561 212 S HA -0.211 4.259 4.470 0.001 0.000 0.318 212 S C 1.168 175.844 174.600 0.127 0.000 1.181 212 S CA 1.318 59.557 58.200 0.066 0.000 0.916 212 S CB -1.127 62.107 63.200 0.057 0.000 0.966 212 S HN 0.714 nan 8.310 nan 0.000 0.550 213 K N 0.992 121.418 120.400 0.042 0.000 2.374 213 K HA 0.486 4.806 4.320 0.001 0.000 0.196 213 K C 0.962 177.539 176.600 -0.037 0.000 1.023 213 K CA 0.224 56.541 56.287 0.051 0.000 1.103 213 K CB 0.254 32.749 32.500 -0.008 0.000 0.848 213 K HN 0.789 nan 8.250 nan 0.000 0.528 214 G N 1.198 109.767 108.800 -0.385 0.000 2.663 214 G HA2 -0.098 3.862 3.960 0.001 0.000 0.686 214 G HA3 -0.098 3.862 3.960 0.001 0.000 0.686 214 G C -1.012 173.575 174.900 -0.523 0.000 1.246 214 G CA -0.497 43.924 45.100 -1.132 0.000 0.795 214 G HN 0.425 nan 8.290 nan 0.000 0.627 215 Y N -0.965 118.973 120.300 -0.603 0.000 2.725 215 Y HA 0.820 5.370 4.550 0.001 0.000 0.333 215 Y C -0.305 175.412 175.900 -0.304 0.000 1.242 215 Y CA -0.774 57.112 58.100 -0.356 0.000 1.059 215 Y CB 0.652 38.941 38.460 -0.286 0.000 1.306 215 Y HN 1.393 nan 8.280 nan 0.000 0.454 216 N N -0.782 117.939 118.700 0.035 0.000 3.550 216 N HA 0.288 5.029 4.740 0.001 0.000 0.345 216 N C -0.162 175.328 175.510 -0.033 0.000 1.647 216 N CA -0.643 52.371 53.050 -0.059 0.000 0.737 216 N CB 0.876 39.304 38.487 -0.099 0.000 2.178 216 N HN 0.622 nan 8.380 nan 0.000 0.638 217 K N -1.267 119.027 120.400 -0.177 0.000 2.442 217 K HA 0.155 4.476 4.320 0.001 0.000 0.198 217 K C 1.410 177.847 176.600 -0.271 0.000 1.044 217 K CA 1.254 57.297 56.287 -0.407 0.000 0.948 217 K CB -0.360 31.641 32.500 -0.832 0.000 0.762 217 K HN 0.473 nan 8.250 nan 0.000 0.472 218 A N 1.537 124.345 122.820 -0.020 0.000 2.121 218 A HA -0.058 4.262 4.320 0.001 0.000 0.218 218 A C 2.287 179.962 177.584 0.152 0.000 1.154 218 A CA 1.230 53.377 52.037 0.184 0.000 0.679 218 A CB -0.773 18.328 19.000 0.168 0.000 0.795 218 A HN 0.318 nan 8.150 nan 0.000 0.458 219 V N -2.571 117.352 119.914 0.016 0.000 2.626 219 V HA -0.150 3.970 4.120 0.001 0.000 0.252 219 V C 1.561 177.700 176.094 0.076 0.000 1.067 219 V CA 2.196 64.493 62.300 -0.004 0.000 1.081 219 V CB -0.659 31.044 31.823 -0.200 0.000 0.686 219 V HN 0.342 nan 8.190 nan 0.000 0.468 220 D N -0.376 119.970 120.400 -0.091 0.000 2.234 220 D HA -0.040 4.601 4.640 0.001 0.000 0.205 220 D C 1.780 178.104 176.300 0.039 0.000 0.962 220 D CA 1.227 55.096 54.000 -0.218 0.000 0.855 220 D CB -0.208 40.078 40.800 -0.857 0.000 0.951 220 D HN 0.723 nan 8.370 nan 0.000 0.500 221 W N 0.146 121.637 121.300 0.318 0.000 2.476 221 W HA -0.018 4.643 4.660 0.001 0.000 0.281 221 W C 2.299 179.013 176.519 0.326 0.000 1.230 221 W CA -0.470 57.089 57.345 0.357 0.000 1.287 221 W CB -0.267 29.380 29.460 0.312 0.000 1.108 221 W HN 0.028 nan 8.180 nan 0.000 0.567 222 W N 1.560 123.071 121.300 0.351 0.000 2.354 222 W HA -0.217 4.443 4.660 0.001 0.000 0.315 222 W C 2.047 178.723 176.519 0.262 0.000 1.206 222 W CA 2.456 59.950 57.345 0.249 0.000 1.290 222 W CB -0.922 28.623 29.460 0.141 0.000 1.152 222 W HN -0.103 nan 8.180 nan 0.000 0.489 223 A N 0.978 124.083 122.820 0.474 0.000 1.972 223 A HA -0.211 4.110 4.320 0.001 0.000 0.219 223 A C 1.975 179.817 177.584 0.429 0.000 1.169 223 A CA 1.694 54.009 52.037 0.463 0.000 0.635 223 A CB -1.113 18.188 19.000 0.501 0.000 0.810 223 A HN 0.363 nan 8.150 nan 0.000 0.446 224 L N 0.150 121.650 121.223 0.462 0.000 2.042 224 L HA -0.073 4.267 4.340 0.001 0.000 0.210 224 L C 2.369 179.400 176.870 0.267 0.000 1.076 224 L CA 2.264 57.352 54.840 0.414 0.000 0.749 224 L CB -0.957 41.446 42.059 0.574 0.000 0.893 224 L HN 0.300 nan 8.230 nan 0.000 0.432 225 G N -1.237 107.654 108.800 0.150 0.000 2.418 225 G HA2 -0.200 3.760 3.960 0.001 0.000 0.217 225 G HA3 -0.200 3.760 3.960 0.001 0.000 0.217 225 G C 1.495 176.359 174.900 -0.061 0.000 1.158 225 G CA 1.068 46.160 45.100 -0.013 0.000 0.771 225 G HN 0.346 nan 8.290 nan 0.000 0.545 226 V N 0.518 120.354 119.914 -0.131 0.000 2.427 226 V HA -0.103 4.017 4.120 0.001 0.000 0.248 226 V C 2.651 178.728 176.094 -0.027 0.000 1.051 226 V CA 1.470 63.632 62.300 -0.231 0.000 1.048 226 V CB -0.428 31.116 31.823 -0.464 0.000 0.666 226 V HN 0.320 nan 8.190 nan 0.000 0.456 227 L N -0.049 121.313 121.223 0.232 0.000 2.005 227 L HA -0.078 4.263 4.340 0.001 0.000 0.207 227 L C 2.191 179.191 176.870 0.217 0.000 1.072 227 L CA 1.891 56.931 54.840 0.334 0.000 0.744 227 L CB -0.412 41.861 42.059 0.356 0.000 0.895 227 L HN 0.195 nan 8.230 nan 0.000 0.433 228 I N -1.825 118.847 120.570 0.169 0.000 2.286 228 I HA -0.321 3.849 4.170 0.001 0.000 0.248 228 I C 2.331 178.447 176.117 -0.001 0.000 1.115 228 I CA 1.315 62.663 61.300 0.080 0.000 1.392 228 I CB -0.476 37.513 38.000 -0.020 0.000 1.065 228 I HN 0.333 nan 8.210 nan 0.000 0.418 229 Y N 1.720 121.976 120.300 -0.073 0.000 2.114 229 Y HA -0.284 4.266 4.550 0.001 0.000 0.284 229 Y C 2.586 178.464 175.900 -0.036 0.000 1.143 229 Y CA 1.974 60.065 58.100 -0.015 0.000 1.135 229 Y CB -0.364 38.055 38.460 -0.069 0.000 0.980 229 Y HN 0.138 nan 8.280 nan 0.000 0.499 230 E N -0.488 119.851 120.200 0.232 0.000 2.153 230 E HA -0.209 4.142 4.350 0.001 0.000 0.194 230 E C 2.150 178.723 176.600 -0.046 0.000 0.988 230 E CA 1.250 57.702 56.400 0.086 0.000 0.811 230 E CB -0.125 29.639 29.700 0.107 0.000 0.746 230 E HN 0.544 nan 8.360 nan 0.000 0.466 231 M N 0.071 119.660 119.600 -0.018 0.000 2.066 231 M HA -0.149 4.332 4.480 0.001 0.000 0.259 231 M C 2.498 178.743 176.300 -0.092 0.000 1.074 231 M CA 1.715 56.950 55.300 -0.108 0.000 1.114 231 M CB -0.276 32.409 32.600 0.141 0.000 1.306 231 M HN 0.153 nan 8.290 nan 0.000 0.411 232 A N -0.226 122.576 122.820 -0.030 0.000 2.070 232 A HA 0.053 4.373 4.320 0.001 0.000 0.220 232 A C 2.164 179.845 177.584 0.161 0.000 1.159 232 A CA 1.839 53.864 52.037 -0.019 0.000 0.656 232 A CB -0.653 18.152 19.000 -0.324 0.000 0.800 232 A HN 0.555 nan 8.150 nan 0.000 0.453 233 A N -2.899 119.944 122.820 0.038 0.000 2.085 233 A HA 0.462 4.782 4.320 0.001 0.000 0.208 233 A C 1.885 179.263 177.584 -0.344 0.000 1.191 233 A CA 1.236 53.159 52.037 -0.190 0.000 0.799 233 A CB -0.191 18.357 19.000 -0.753 0.000 0.877 233 A HN 1.685 nan 8.150 nan 0.000 0.473 234 G N -1.869 106.762 108.800 -0.282 0.000 2.376 234 G HA2 -0.187 3.774 3.960 0.001 0.000 0.208 234 G HA3 -0.187 3.774 3.960 0.001 0.000 0.208 234 G C 0.153 174.989 174.900 -0.106 0.000 1.032 234 G CA 0.303 45.299 45.100 -0.174 0.000 0.641 234 G HN 1.368 nan 8.290 nan 0.000 0.503 235 Y N 0.061 120.317 120.300 -0.073 0.000 2.576 235 Y HA 0.840 5.391 4.550 0.001 0.000 0.346 235 Y C -2.691 173.202 175.900 -0.013 0.000 1.018 235 Y CA -2.951 55.058 58.100 -0.153 0.000 1.050 235 Y CB 0.861 39.109 38.460 -0.353 0.000 1.280 235 Y HN 0.111 nan 8.280 nan 0.000 0.474 236 P HA 0.049 nan 4.420 nan 0.000 0.269 236 P C -2.128 175.047 177.300 -0.209 0.000 1.215 236 P CA -1.149 61.925 63.100 -0.043 0.000 0.780 236 P CB 1.028 32.735 31.700 0.013 0.000 0.898 237 P HA -0.082 nan 4.420 nan 0.000 0.217 237 P C -0.197 176.486 177.300 -1.029 0.000 1.150 237 P CA 1.590 63.749 63.100 -1.569 0.000 0.832 237 P CB 0.042 30.431 31.700 -2.185 0.000 0.787 238 F N 0.651 120.530 119.950 -0.119 0.000 2.539 238 F HA 0.536 5.064 4.527 0.001 0.000 0.318 238 F C -0.109 175.731 175.800 0.066 0.000 1.135 238 F CA -1.347 56.604 58.000 -0.081 0.000 0.915 238 F CB 1.335 40.304 39.000 -0.052 0.000 1.176 238 F HN -0.179 nan 8.300 nan 0.000 0.440 239 F N 0.461 120.451 119.950 0.066 0.000 2.693 239 F HA 0.994 5.521 4.527 0.001 0.000 0.309 239 F C -1.006 174.801 175.800 0.012 0.000 1.129 239 F CA -1.513 56.510 58.000 0.038 0.000 0.948 239 F CB 1.262 40.279 39.000 0.027 0.000 1.315 239 F HN 0.803 nan 8.300 nan 0.000 0.447 240 A N 1.388 124.223 122.820 0.025 0.000 2.511 240 A HA 0.510 4.831 4.320 0.001 0.000 0.293 240 A C -0.710 176.895 177.584 0.036 0.000 1.098 240 A CA -0.094 51.903 52.037 -0.067 0.000 0.643 240 A CB 0.870 19.795 19.000 -0.125 0.000 1.302 240 A HN 0.785 nan 8.150 nan 0.000 0.446 241 D N -0.867 119.533 120.400 -0.001 0.000 2.162 241 D HA 0.140 4.780 4.640 0.001 0.000 0.205 241 D C 0.255 176.540 176.300 -0.025 0.000 0.964 241 D CA 1.479 55.484 54.000 0.008 0.000 0.847 241 D CB 0.198 40.999 40.800 0.000 0.000 0.988 241 D HN 0.398 nan 8.370 nan 0.000 0.480 242 Q N -0.350 119.413 119.800 -0.061 0.000 2.271 242 Q HA 0.312 4.652 4.340 0.001 0.000 0.258 242 Q C -1.814 174.078 176.000 -0.180 0.000 0.936 242 Q CA -1.864 53.880 55.803 -0.098 0.000 0.909 242 Q CB 1.772 30.458 28.738 -0.086 0.000 1.253 242 Q HN -0.046 nan 8.270 nan 0.000 0.440 243 P HA -0.213 nan 4.420 nan 0.000 0.216 243 P C 0.878 177.594 177.300 -0.972 0.000 1.154 243 P CA 0.902 63.673 63.100 -0.549 0.000 0.865 243 P CB 0.186 31.605 31.700 -0.468 0.000 0.789 244 I N -0.687 119.519 120.570 -0.606 0.000 2.567 244 I HA -0.230 3.940 4.170 0.001 0.000 0.257 244 I C 1.916 177.903 176.117 -0.216 0.000 1.184 244 I CA 1.651 62.716 61.300 -0.391 0.000 1.451 244 I CB -0.713 37.219 38.000 -0.114 0.000 1.089 244 I HN -0.012 nan 8.210 nan 0.000 0.441 245 Q N -0.619 119.055 119.800 -0.210 0.000 2.269 245 Q HA 0.019 4.360 4.340 0.001 0.000 0.201 245 Q C 2.272 178.207 176.000 -0.108 0.000 0.946 245 Q CA 1.031 56.760 55.803 -0.124 0.000 0.877 245 Q CB 0.102 28.773 28.738 -0.113 0.000 0.963 245 Q HN 0.496 nan 8.270 nan 0.000 0.472 246 I N -0.165 120.312 120.570 -0.156 0.000 2.202 246 I HA -0.269 3.901 4.170 0.001 0.000 0.242 246 I C 1.699 177.853 176.117 0.062 0.000 1.091 246 I CA 1.042 62.311 61.300 -0.051 0.000 1.368 246 I CB -0.223 37.735 38.000 -0.071 0.000 1.058 246 I HN 0.182 nan 8.210 nan 0.000 0.410 247 Y N 1.094 121.358 120.300 -0.060 0.000 2.114 247 Y HA -0.260 4.290 4.550 0.001 0.000 0.284 247 Y C 2.597 178.422 175.900 -0.124 0.000 1.143 247 Y CA 0.956 58.995 58.100 -0.102 0.000 1.135 247 Y CB -1.329 37.082 38.460 -0.082 0.000 0.980 247 Y HN 0.264 nan 8.280 nan 0.000 0.499 248 E N 1.290 121.546 120.200 0.093 0.000 2.132 248 E HA -0.323 4.028 4.350 0.001 0.000 0.218 248 E C 1.821 178.399 176.600 -0.037 0.000 1.058 248 E CA 2.539 58.942 56.400 0.005 0.000 0.882 248 E CB -0.220 29.471 29.700 -0.016 0.000 0.774 248 E HN 0.507 nan 8.360 nan 0.000 0.467 249 K N -0.127 120.247 120.400 -0.043 0.000 2.031 249 K HA -0.018 4.303 4.320 0.001 0.000 0.205 249 K C 2.499 178.975 176.600 -0.207 0.000 1.049 249 K CA 1.371 57.627 56.287 -0.051 0.000 0.939 249 K CB -0.166 32.350 32.500 0.027 0.000 0.717 249 K HN 0.240 nan 8.250 nan 0.000 0.438 250 I N 1.429 121.791 120.570 -0.347 0.000 2.127 250 I HA -0.266 3.904 4.170 0.001 0.000 0.241 250 I C 2.321 178.175 176.117 -0.439 0.000 1.075 250 I CA 1.305 62.193 61.300 -0.687 0.000 1.334 250 I CB -0.625 37.124 38.000 -0.419 0.000 1.040 250 I HN 0.010 nan 8.210 nan 0.000 0.405 251 V N -1.130 118.623 119.914 -0.269 0.000 2.913 251 V HA -0.146 3.974 4.120 0.001 0.000 0.260 251 V C 2.431 178.440 176.094 -0.141 0.000 1.098 251 V CA 1.690 63.861 62.300 -0.214 0.000 1.121 251 V CB -1.065 30.662 31.823 -0.160 0.000 0.714 251 V HN 0.543 nan 8.190 nan 0.000 0.487 252 S N 0.742 116.373 115.700 -0.115 0.000 2.414 252 S HA 0.224 4.694 4.470 0.001 0.000 0.227 252 S C 1.834 176.422 174.600 -0.021 0.000 1.022 252 S CA 0.794 58.962 58.200 -0.054 0.000 0.958 252 S CB -0.661 62.523 63.200 -0.027 0.000 0.797 252 S HN 1.891 nan 8.310 nan 0.000 0.493 253 G N 1.806 110.572 108.800 -0.056 0.000 2.295 253 G HA2 -0.211 3.750 3.960 0.001 0.000 0.287 253 G HA3 -0.211 3.750 3.960 0.001 0.000 0.287 253 G C -0.250 174.789 174.900 0.231 0.000 1.055 253 G CA 0.132 45.292 45.100 0.099 0.000 0.922 253 G HN 0.467 nan 8.290 nan 0.000 0.503 254 K N 0.471 121.001 120.400 0.216 0.000 2.299 254 K HA 0.465 4.785 4.320 0.001 0.000 0.268 254 K C 0.194 176.866 176.600 0.120 0.000 1.075 254 K CA -0.425 55.947 56.287 0.141 0.000 0.936 254 K CB 1.804 34.347 32.500 0.073 0.000 1.228 254 K HN 0.157 nan 8.250 nan 0.000 0.454 255 V N 3.026 122.953 119.914 0.022 0.000 2.472 255 V HA 0.390 4.510 4.120 0.001 0.000 0.290 255 V C 0.159 176.051 176.094 -0.336 0.000 1.037 255 V CA -1.013 61.114 62.300 -0.288 0.000 0.908 255 V CB 1.629 33.106 31.823 -0.576 0.000 0.985 255 V HN 0.490 nan 8.190 nan 0.000 0.454 256 R N 3.113 123.416 120.500 -0.328 0.000 2.295 256 R HA 0.543 4.883 4.340 0.001 0.000 0.324 256 R C -1.216 174.867 176.300 -0.361 0.000 0.968 256 R CA -0.465 55.494 56.100 -0.236 0.000 0.837 256 R CB 0.508 30.751 30.300 -0.094 0.000 1.133 256 R HN 0.498 nan 8.270 nan 0.000 0.450 257 F N 5.981 125.868 119.950 -0.105 0.000 2.412 257 F HA 0.371 4.898 4.527 0.001 0.000 0.348 257 F C -1.366 174.108 175.800 -0.542 0.000 1.102 257 F CA -2.092 55.694 58.000 -0.358 0.000 1.196 257 F CB 0.690 39.588 39.000 -0.169 0.000 1.144 257 F HN 0.469 nan 8.300 nan 0.000 0.541 258 P HA -0.010 nan 4.420 nan 0.000 0.265 258 P C 0.443 177.406 177.300 -0.562 0.000 1.187 258 P CA 0.198 62.795 63.100 -0.838 0.000 0.766 258 P CB 0.552 31.395 31.700 -1.427 0.000 0.820 259 S N 1.241 116.770 115.700 -0.285 0.000 2.469 259 S HA -0.208 4.262 4.470 0.001 0.000 0.238 259 S C 1.346 175.931 174.600 -0.025 0.000 0.998 259 S CA 1.312 59.449 58.200 -0.106 0.000 0.957 259 S CB -1.220 61.961 63.200 -0.032 0.000 0.764 259 S HN 0.710 nan 8.310 nan 0.000 0.514 260 H N -0.845 118.243 119.070 0.030 0.000 2.539 260 H HA 0.405 4.961 4.556 0.001 0.000 0.267 260 H C -0.062 175.388 175.328 0.203 0.000 0.982 260 H CA -0.735 55.364 56.048 0.086 0.000 1.146 260 H CB -0.549 29.256 29.762 0.070 0.000 1.382 260 H HN 0.219 nan 8.280 nan 0.000 0.577 261 F N 2.661 122.463 119.950 -0.247 0.000 2.471 261 F HA 0.208 4.736 4.527 0.001 0.000 0.353 261 F C 0.924 176.657 175.800 -0.111 0.000 1.113 261 F CA -1.140 56.749 58.000 -0.185 0.000 1.262 261 F CB 0.710 39.554 39.000 -0.261 0.000 1.146 261 F HN 0.259 nan 8.300 nan 0.000 0.578 262 S N 0.968 116.681 115.700 0.022 0.000 2.592 262 S HA 0.153 4.624 4.470 0.001 0.000 0.271 262 S C 1.144 175.715 174.600 -0.049 0.000 1.326 262 S CA -0.526 57.680 58.200 0.010 0.000 1.024 262 S CB 1.224 64.449 63.200 0.042 0.000 0.921 262 S HN 0.543 nan 8.310 nan 0.000 0.527 263 S N 0.994 116.677 115.700 -0.029 0.000 2.402 263 S HA -0.151 4.320 4.470 0.001 0.000 0.233 263 S C 1.262 175.812 174.600 -0.083 0.000 1.030 263 S CA 1.679 59.846 58.200 -0.056 0.000 1.003 263 S CB -0.522 62.664 63.200 -0.024 0.000 0.813 263 S HN 0.806 nan 8.310 nan 0.000 0.477 264 D N 0.612 120.989 120.400 -0.039 0.000 2.137 264 D HA 0.015 4.655 4.640 0.001 0.000 0.202 264 D C 1.852 178.074 176.300 -0.130 0.000 0.970 264 D CA 0.387 54.405 54.000 0.030 0.000 0.837 264 D CB -0.294 40.589 40.800 0.138 0.000 0.981 264 D HN 0.252 nan 8.370 nan 0.000 0.475 265 L N 1.213 122.222 121.223 -0.356 0.000 2.027 265 L HA -0.107 4.234 4.340 0.001 0.000 0.206 265 L C 1.846 178.293 176.870 -0.704 0.000 1.074 265 L CA 1.774 56.096 54.840 -0.864 0.000 0.745 265 L CB -0.359 41.103 42.059 -0.995 0.000 0.898 265 L HN -0.151 nan 8.230 nan 0.000 0.433 266 K N -0.401 119.675 120.400 -0.540 0.000 2.032 266 K HA -0.248 4.072 4.320 0.001 0.000 0.209 266 K C 1.836 178.034 176.600 -0.669 0.000 1.048 266 K CA 1.876 57.700 56.287 -0.771 0.000 0.927 266 K CB -0.484 31.650 32.500 -0.610 0.000 0.712 266 K HN 0.512 nan 8.250 nan 0.000 0.441 267 D N 0.818 120.982 120.400 -0.394 0.000 2.312 267 D HA -0.123 4.518 4.640 0.001 0.000 0.211 267 D C 1.750 177.840 176.300 -0.351 0.000 0.964 267 D CA 0.286 54.133 54.000 -0.255 0.000 0.877 267 D CB 0.138 40.906 40.800 -0.053 0.000 0.924 267 D HN 0.040 nan 8.370 nan 0.000 0.515 268 L N -0.387 120.484 121.223 -0.587 0.000 2.095 268 L HA 0.074 4.414 4.340 0.001 0.000 0.204 268 L C 1.819 178.388 176.870 -0.503 0.000 1.080 268 L CA 1.167 55.507 54.840 -0.834 0.000 0.759 268 L CB -0.566 41.000 42.059 -0.822 0.000 0.914 268 L HN 0.066 nan 8.230 nan 0.000 0.439 269 L N -0.191 120.779 121.223 -0.423 0.000 2.141 269 L HA -0.087 4.253 4.340 0.001 0.000 0.209 269 L C 2.682 179.487 176.870 -0.109 0.000 1.094 269 L CA 1.487 56.205 54.840 -0.202 0.000 0.763 269 L CB -0.776 41.241 42.059 -0.070 0.000 0.908 269 L HN 0.259 nan 8.230 nan 0.000 0.437 270 R N -0.450 119.926 120.500 -0.206 0.000 2.152 270 R HA -0.074 4.266 4.340 0.001 0.000 0.232 270 R C 1.243 177.467 176.300 -0.127 0.000 1.117 270 R CA 1.271 57.316 56.100 -0.091 0.000 0.981 270 R CB -0.188 30.026 30.300 -0.144 0.000 0.870 270 R HN 0.554 nan 8.270 nan 0.000 0.451 271 N N -0.220 118.291 118.700 -0.314 0.000 2.282 271 N HA 0.032 4.773 4.740 0.001 0.000 0.185 271 N C 1.528 176.912 175.510 -0.209 0.000 1.099 271 N CA 0.345 53.159 53.050 -0.393 0.000 0.878 271 N CB 0.505 38.302 38.487 -1.150 0.000 0.993 271 N HN 0.186 nan 8.380 nan 0.000 0.481 272 L N 0.444 121.586 121.223 -0.135 0.000 2.168 272 L HA 0.181 4.522 4.340 0.001 0.000 0.203 272 L C 1.097 177.961 176.870 -0.010 0.000 1.078 272 L CA 0.546 55.413 54.840 0.045 0.000 0.780 272 L CB -0.030 42.071 42.059 0.070 0.000 0.939 272 L HN -0.019 nan 8.230 nan 0.000 0.451 273 L N 1.382 122.513 121.223 -0.153 0.000 2.727 273 L HA 0.138 4.478 4.340 0.001 0.000 0.237 273 L C 0.080 176.980 176.870 0.050 0.000 1.370 273 L CA -0.138 54.447 54.840 -0.424 0.000 1.248 273 L CB -0.340 41.483 42.059 -0.394 0.000 1.556 273 L HN 0.249 nan 8.230 nan 0.000 0.420 274 Q N -0.029 119.934 119.800 0.271 0.000 2.235 274 Q HA 0.220 4.561 4.340 0.001 0.000 0.250 274 Q C 0.764 177.047 176.000 0.471 0.000 0.909 274 Q CA -0.110 55.881 55.803 0.313 0.000 0.910 274 Q CB 2.870 31.744 28.738 0.227 0.000 1.223 274 Q HN 0.180 nan 8.270 nan 0.000 0.432 275 V N 1.002 121.094 119.914 0.298 0.000 2.949 275 V HA -0.047 4.073 4.120 0.001 0.000 0.245 275 V C 0.450 176.592 176.094 0.080 0.000 1.086 275 V CA 0.445 62.835 62.300 0.150 0.000 1.097 275 V CB 0.153 32.019 31.823 0.072 0.000 0.762 275 V HN 0.669 nan 8.190 nan 0.000 0.470 276 D N 0.222 120.683 120.400 0.101 0.000 2.317 276 D HA 0.179 4.819 4.640 0.001 0.000 0.252 276 D C 0.727 177.084 176.300 0.095 0.000 1.174 276 D CA -0.108 53.935 54.000 0.073 0.000 0.866 276 D CB 1.322 42.164 40.800 0.070 0.000 1.127 276 D HN -0.016 nan 8.370 nan 0.000 0.467 277 L N 2.961 124.228 121.223 0.073 0.000 2.551 277 L HA 0.010 4.350 4.340 0.001 0.000 0.228 277 L C 2.131 179.057 176.870 0.092 0.000 1.153 277 L CA 1.013 55.909 54.840 0.093 0.000 0.851 277 L CB -0.486 41.610 42.059 0.062 0.000 0.959 277 L HN 0.499 nan 8.230 nan 0.000 0.451 278 T N -2.455 112.145 114.554 0.076 0.000 3.148 278 T HA -0.000 4.350 4.350 0.001 0.000 0.253 278 T C 1.724 176.481 174.700 0.095 0.000 1.134 278 T CA 0.378 62.521 62.100 0.072 0.000 1.051 278 T CB 0.163 69.062 68.868 0.053 0.000 0.959 278 T HN 0.044 nan 8.240 nan 0.000 0.525 279 K N 0.898 121.371 120.400 0.121 0.000 2.438 279 K HA 0.227 4.547 4.320 0.001 0.000 0.206 279 K C 0.463 177.192 176.600 0.215 0.000 1.081 279 K CA -0.255 56.123 56.287 0.152 0.000 1.053 279 K CB 0.591 33.164 32.500 0.121 0.000 0.908 279 K HN 0.201 nan 8.250 nan 0.000 0.556 280 R N 0.797 121.428 120.500 0.218 0.000 2.347 280 R HA 0.088 4.429 4.340 0.001 0.000 0.304 280 R C -0.614 175.888 176.300 0.337 0.000 1.072 280 R CA -0.298 55.964 56.100 0.271 0.000 0.980 280 R CB 0.230 30.698 30.300 0.279 0.000 0.986 280 R HN -0.282 nan 8.270 nan 0.000 0.448 281 F N 2.577 122.555 119.950 0.046 0.000 2.518 281 F HA 0.186 4.714 4.527 0.001 0.000 0.359 281 F C 1.696 177.361 175.800 -0.224 0.000 1.118 281 F CA 1.270 59.236 58.000 -0.056 0.000 1.287 281 F CB 1.225 40.198 39.000 -0.044 0.000 1.132 281 F HN 0.873 nan 8.300 nan 0.000 0.587 282 G N 2.835 111.435 108.800 -0.333 0.000 2.320 282 G HA2 -0.362 3.598 3.960 0.001 0.000 0.242 282 G HA3 -0.362 3.598 3.960 0.001 0.000 0.242 282 G C 1.004 175.801 174.900 -0.173 0.000 1.033 282 G CA 0.377 45.043 45.100 -0.723 0.000 0.620 282 G HN 0.680 nan 8.290 nan 0.000 0.517 283 N N 0.255 118.973 118.700 0.030 0.000 2.251 283 N HA 0.363 5.103 4.740 0.001 0.000 0.217 283 N C 0.962 176.499 175.510 0.046 0.000 1.124 283 N CA -0.211 52.903 53.050 0.108 0.000 0.843 283 N CB 0.091 38.684 38.487 0.176 0.000 1.024 283 N HN 0.467 nan 8.380 nan 0.000 0.501 284 L N 0.368 121.579 121.223 -0.020 0.000 2.874 284 L HA 0.250 4.590 4.340 0.001 0.000 0.229 284 L C 1.838 178.681 176.870 -0.046 0.000 1.200 284 L CA -0.557 54.270 54.840 -0.021 0.000 0.976 284 L CB 0.235 42.270 42.059 -0.039 0.000 1.887 284 L HN -0.003 nan 8.230 nan 0.000 0.543 285 K N -0.666 119.706 120.400 -0.045 0.000 2.103 285 K HA -0.167 4.154 4.320 0.001 0.000 0.207 285 K C 0.850 177.407 176.600 -0.073 0.000 1.048 285 K CA 1.831 58.091 56.287 -0.045 0.000 0.930 285 K CB -0.312 32.166 32.500 -0.037 0.000 0.716 285 K HN 0.364 nan 8.250 nan 0.000 0.444 286 D N 1.023 121.351 120.400 -0.120 0.000 2.370 286 D HA 0.150 4.790 4.640 0.001 0.000 0.230 286 D C 0.866 177.055 176.300 -0.185 0.000 1.143 286 D CA 0.737 54.648 54.000 -0.149 0.000 0.834 286 D CB -0.005 40.684 40.800 -0.185 0.000 0.944 286 D HN 0.455 nan 8.370 nan 0.000 0.504 287 G N 1.212 109.922 108.800 -0.150 0.000 2.648 287 G HA2 -0.430 3.530 3.960 0.001 0.000 0.357 287 G HA3 -0.430 3.530 3.960 0.001 0.000 0.357 287 G C 1.543 176.276 174.900 -0.278 0.000 1.342 287 G CA 1.708 46.722 45.100 -0.143 0.000 0.978 287 G HN 0.324 nan 8.290 nan 0.000 0.532 288 V N -1.461 118.300 119.914 -0.256 0.000 2.490 288 V HA -0.143 3.978 4.120 0.001 0.000 0.250 288 V C 2.237 178.103 176.094 -0.379 0.000 1.061 288 V CA 2.847 64.912 62.300 -0.392 0.000 1.064 288 V CB -1.065 30.612 31.823 -0.244 0.000 0.670 288 V HN 0.652 nan 8.190 nan 0.000 0.461 289 N N 0.853 119.373 118.700 -0.300 0.000 2.364 289 N HA -0.159 4.581 4.740 0.001 0.000 0.183 289 N C 1.420 176.767 175.510 -0.271 0.000 1.022 289 N CA 1.244 54.128 53.050 -0.276 0.000 0.883 289 N CB -0.267 38.097 38.487 -0.205 0.000 0.965 289 N HN 0.588 nan 8.380 nan 0.000 0.438 290 D N 0.738 120.908 120.400 -0.384 0.000 2.144 290 D HA -0.115 4.525 4.640 0.001 0.000 0.199 290 D C 1.844 177.908 176.300 -0.395 0.000 0.984 290 D CA 0.921 54.561 54.000 -0.600 0.000 0.834 290 D CB 0.025 40.063 40.800 -1.270 0.000 0.955 290 D HN 0.396 nan 8.370 nan 0.000 0.465 291 I N 1.013 121.428 120.570 -0.258 0.000 2.270 291 I HA -0.159 4.012 4.170 0.001 0.000 0.239 291 I C 2.282 178.454 176.117 0.092 0.000 1.080 291 I CA 0.596 61.939 61.300 0.070 0.000 1.383 291 I CB -0.184 37.761 38.000 -0.092 0.000 1.097 291 I HN -0.185 nan 8.210 nan 0.000 0.420 292 K N 0.969 121.219 120.400 -0.250 0.000 2.228 292 K HA -0.177 4.143 4.320 0.001 0.000 0.205 292 K C 0.639 177.263 176.600 0.041 0.000 1.045 292 K CA 1.230 57.266 56.287 -0.418 0.000 0.931 292 K CB -0.393 31.533 32.500 -0.957 0.000 0.727 292 K HN 0.337 nan 8.250 nan 0.000 0.458 293 N N 0.190 118.933 118.700 0.071 0.000 2.275 293 N HA -0.023 4.718 4.740 0.001 0.000 0.236 293 N C -0.295 175.359 175.510 0.240 0.000 1.154 293 N CA 0.008 53.146 53.050 0.146 0.000 0.866 293 N CB 0.079 38.585 38.487 0.032 0.000 1.093 293 N HN 0.213 nan 8.380 nan 0.000 0.515 294 H N 1.285 120.551 119.070 0.326 0.000 2.707 294 H HA 0.063 4.619 4.556 0.001 0.000 0.359 294 H C 0.667 176.184 175.328 0.314 0.000 1.113 294 H CA 0.627 56.889 56.048 0.357 0.000 1.422 294 H CB 1.272 31.322 29.762 0.481 0.000 1.443 294 H HN -0.049 nan 8.280 nan 0.000 0.591 295 K N 3.060 123.440 120.400 -0.032 0.000 2.281 295 K HA -0.182 4.139 4.320 0.001 0.000 0.203 295 K C 1.760 178.505 176.600 0.242 0.000 1.046 295 K CA 1.148 57.487 56.287 0.087 0.000 0.938 295 K CB -0.015 32.478 32.500 -0.012 0.000 0.737 295 K HN 0.570 nan 8.250 nan 0.000 0.458 296 W N 0.095 121.525 121.300 0.218 0.000 2.425 296 W HA -0.030 4.630 4.660 0.001 0.000 0.277 296 W C 0.578 176.951 176.519 -0.243 0.000 1.231 296 W CA 0.803 58.087 57.345 -0.103 0.000 1.248 296 W CB 0.020 29.282 29.460 -0.329 0.000 1.117 296 W HN -0.049 nan 8.180 nan 0.000 0.568 297 F N 0.096 120.206 119.950 0.266 0.000 2.692 297 F HA 0.266 4.794 4.527 0.001 0.000 0.303 297 F C 2.082 177.930 175.800 0.081 0.000 1.114 297 F CA 0.442 58.527 58.000 0.141 0.000 1.361 297 F CB -0.975 38.287 39.000 0.438 0.000 1.063 297 F HN -0.067 nan 8.300 nan 0.000 0.550 298 A N -0.279 122.644 122.820 0.171 0.000 1.972 298 A HA -0.156 4.164 4.320 0.001 0.000 0.219 298 A C 2.105 179.724 177.584 0.059 0.000 1.169 298 A CA 2.097 54.210 52.037 0.127 0.000 0.635 298 A CB -1.021 18.021 19.000 0.071 0.000 0.810 298 A HN 0.329 nan 8.150 nan 0.000 0.446 299 T N -3.456 111.087 114.554 -0.019 0.000 3.105 299 T HA 0.216 4.566 4.350 0.001 0.000 0.253 299 T C 0.325 174.967 174.700 -0.097 0.000 1.047 299 T CA 0.307 62.371 62.100 -0.060 0.000 0.944 299 T CB -0.190 68.618 68.868 -0.100 0.000 1.016 299 T HN 0.131 nan 8.240 nan 0.000 0.544 300 T N 3.304 117.790 114.554 -0.114 0.000 2.767 300 T HA 0.372 4.722 4.350 0.001 0.000 0.288 300 T C -0.827 173.673 174.700 -0.333 0.000 0.963 300 T CA -0.507 61.410 62.100 -0.305 0.000 1.019 300 T CB 1.271 69.834 68.868 -0.508 0.000 0.923 300 T HN 0.208 nan 8.240 nan 0.000 0.468 301 D N 1.938 122.181 120.400 -0.261 0.000 2.412 301 D HA 0.211 4.852 4.640 0.001 0.000 0.224 301 D C 0.170 176.381 176.300 -0.147 0.000 1.093 301 D CA -0.892 53.045 54.000 -0.104 0.000 0.850 301 D CB 0.522 41.313 40.800 -0.015 0.000 1.046 301 D HN 0.560 nan 8.370 nan 0.000 0.507 302 W N 3.436 124.763 121.300 0.046 0.000 2.392 302 W HA -0.086 4.575 4.660 0.001 0.000 0.279 302 W C 1.823 178.393 176.519 0.086 0.000 1.225 302 W CA -0.123 57.251 57.345 0.049 0.000 1.233 302 W CB -0.058 29.408 29.460 0.011 0.000 1.122 302 W HN 0.462 nan 8.180 nan 0.000 0.561 303 I N 0.063 120.783 120.570 0.250 0.000 2.406 303 I HA -0.117 4.054 4.170 0.001 0.000 0.249 303 I C 2.466 178.691 176.117 0.179 0.000 1.122 303 I CA 1.370 62.788 61.300 0.196 0.000 1.431 303 I CB -1.975 36.102 38.000 0.128 0.000 1.087 303 I HN -0.038 nan 8.210 nan 0.000 0.424 304 A N 1.522 124.413 122.820 0.118 0.000 1.902 304 A HA -0.154 4.167 4.320 0.001 0.000 0.217 304 A C 2.257 179.918 177.584 0.128 0.000 1.181 304 A CA 1.288 53.380 52.037 0.091 0.000 0.623 304 A CB -0.564 18.472 19.000 0.060 0.000 0.818 304 A HN 0.271 nan 8.150 nan 0.000 0.443 305 I N -1.616 119.040 120.570 0.143 0.000 2.252 305 I HA -0.216 3.955 4.170 0.001 0.000 0.245 305 I C 2.458 178.760 176.117 0.309 0.000 1.102 305 I CA 1.646 63.075 61.300 0.214 0.000 1.385 305 I CB -1.393 36.630 38.000 0.038 0.000 1.064 305 I HN 0.563 nan 8.210 nan 0.000 0.414 306 Y N 2.368 122.768 120.300 0.166 0.000 2.165 306 Y HA -0.246 4.305 4.550 0.001 0.000 0.286 306 Y C 2.560 178.387 175.900 -0.123 0.000 1.155 306 Y CA 1.743 59.884 58.100 0.069 0.000 1.164 306 Y CB -0.457 37.978 38.460 -0.041 0.000 0.978 306 Y HN 0.225 nan 8.280 nan 0.000 0.513 307 Q N 0.428 120.123 119.800 -0.175 0.000 2.515 307 Q HA -0.041 4.299 4.340 0.001 0.000 0.212 307 Q C 0.085 175.917 176.000 -0.281 0.000 0.970 307 Q CA 0.521 56.173 55.803 -0.251 0.000 0.941 307 Q CB -0.022 28.688 28.738 -0.047 0.000 0.998 307 Q HN 0.422 nan 8.270 nan 0.000 0.518 308 R N 0.362 120.676 120.500 -0.309 0.000 3.525 308 R HA -0.195 4.145 4.340 0.001 0.000 0.276 308 R C 0.199 176.376 176.300 -0.205 0.000 1.116 308 R CA 1.250 57.025 56.100 -0.542 0.000 0.745 308 R CB -1.552 28.307 30.300 -0.734 0.000 1.185 308 R HN 0.395 nan 8.270 nan 0.000 0.454 309 K N -1.528 118.879 120.400 0.013 0.000 2.438 309 K HA 0.236 4.556 4.320 0.001 0.000 0.205 309 K C 0.359 177.029 176.600 0.115 0.000 1.033 309 K CA -0.367 55.951 56.287 0.052 0.000 1.089 309 K CB 0.922 33.425 32.500 0.006 0.000 0.857 309 K HN -0.061 nan 8.250 nan 0.000 0.522 310 V N 2.019 122.083 119.914 0.250 0.000 2.904 310 V HA 0.129 4.249 4.120 0.001 0.000 0.305 310 V C 0.215 176.400 176.094 0.151 0.000 1.067 310 V CA -0.639 61.780 62.300 0.199 0.000 1.044 310 V CB 1.535 33.550 31.823 0.319 0.000 1.050 310 V HN 0.242 nan 8.190 nan 0.000 0.475 311 E N 1.983 122.159 120.200 -0.040 0.000 2.146 311 E HA 0.477 4.827 4.350 0.001 0.000 0.282 311 E C -0.241 176.089 176.600 -0.450 0.000 0.989 311 E CA -0.429 55.886 56.400 -0.142 0.000 0.799 311 E CB 1.760 31.380 29.700 -0.133 0.000 1.088 311 E HN 0.772 nan 8.360 nan 0.000 0.397 312 A N 5.200 127.738 122.820 -0.469 0.000 2.524 312 A HA 0.158 4.478 4.320 0.001 0.000 0.250 312 A C -1.328 175.870 177.584 -0.643 0.000 1.078 312 A CA -0.923 50.621 52.037 -0.822 0.000 0.761 312 A CB -0.063 18.732 19.000 -0.341 0.000 1.012 312 A HN 0.423 nan 8.150 nan 0.000 0.500 313 P HA -0.130 nan 4.420 nan 0.000 0.216 313 P C 0.026 177.072 177.300 -0.423 0.000 1.154 313 P CA 1.491 64.216 63.100 -0.626 0.000 0.865 313 P CB 0.073 31.264 31.700 -0.849 0.000 0.789 314 F N -1.216 118.407 119.950 -0.545 0.000 2.588 314 F HA 0.533 5.060 4.527 0.001 0.000 0.318 314 F C -1.737 173.940 175.800 -0.205 0.000 1.155 314 F CA -1.348 56.432 58.000 -0.366 0.000 0.967 314 F CB 1.067 39.801 39.000 -0.442 0.000 1.236 314 F HN -0.401 nan 8.300 nan 0.000 0.455 315 I N 7.758 127.911 120.570 -0.695 0.000 2.382 315 I HA 0.437 4.608 4.170 0.001 0.000 0.286 315 I C -2.162 173.444 176.117 -0.851 0.000 1.002 315 I CA -2.022 58.859 61.300 -0.699 0.000 1.135 315 I CB 1.540 39.359 38.000 -0.301 0.000 1.288 315 I HN 0.414 nan 8.210 nan 0.000 0.448 316 P HA 0.138 nan 4.420 nan 0.000 0.268 316 P C -0.750 176.481 177.300 -0.116 0.000 1.205 316 P CA -0.492 62.298 63.100 -0.516 0.000 0.771 316 P CB 0.637 32.142 31.700 -0.325 0.000 0.858 317 K N 2.866 123.275 120.400 0.015 0.000 2.679 317 K HA 0.247 4.567 4.320 0.001 0.000 0.188 317 K C -0.406 176.202 176.600 0.013 0.000 1.055 317 K CA -0.683 55.622 56.287 0.030 0.000 1.006 317 K CB -0.311 32.173 32.500 -0.026 0.000 1.317 317 K HN 0.349 nan 8.250 nan 0.000 0.584 318 F N 0.791 120.793 119.950 0.087 0.000 2.506 318 F HA 0.340 4.867 4.527 0.001 0.000 0.351 318 F C -0.053 175.818 175.800 0.119 0.000 1.136 318 F CA -0.498 57.580 58.000 0.129 0.000 1.298 318 F CB 0.525 39.636 39.000 0.185 0.000 1.145 318 F HN 0.028 nan 8.300 nan 0.000 0.593 319 K N 1.438 121.579 120.400 -0.432 0.000 2.148 319 K HA 0.667 4.987 4.320 0.001 0.000 0.239 319 K C -0.200 176.167 176.600 -0.388 0.000 1.018 319 K CA -0.545 55.486 56.287 -0.427 0.000 0.923 319 K CB 1.123 33.536 32.500 -0.146 0.000 1.117 319 K HN 1.205 nan 8.250 nan 0.000 0.477 320 G N 2.248 110.915 108.800 -0.222 0.000 3.055 320 G HA2 -0.094 3.867 3.960 0.001 0.000 0.654 320 G HA3 -0.094 3.867 3.960 0.001 0.000 0.654 320 G C -2.857 172.044 174.900 0.002 0.000 1.134 320 G CA -1.240 43.840 45.100 -0.032 0.000 1.049 320 G HN 0.267 nan 8.290 nan 0.000 0.458 321 P HA 0.404 nan 4.420 nan 0.000 0.264 321 P C 1.047 178.407 177.300 0.100 0.000 1.193 321 P CA 1.589 64.722 63.100 0.055 0.000 0.763 321 P CB 0.700 32.414 31.700 0.023 0.000 0.810 322 G N 3.216 112.090 108.800 0.123 0.000 2.438 322 G HA2 -0.228 3.732 3.960 0.001 0.000 0.191 322 G HA3 -0.228 3.732 3.960 0.001 0.000 0.191 322 G C 0.038 175.007 174.900 0.115 0.000 0.240 322 G CA 0.535 45.692 45.100 0.094 0.000 1.036 322 G HN 0.637 nan 8.290 nan 0.000 0.458 323 D N -0.849 119.631 120.400 0.134 0.000 2.225 323 D HA -0.204 4.436 4.640 0.001 0.000 0.166 323 D C 1.359 177.814 176.300 0.258 0.000 0.952 323 D CA 2.428 56.513 54.000 0.143 0.000 1.000 323 D CB -1.520 39.348 40.800 0.114 0.000 1.087 323 D HN 1.841 nan 8.370 nan 0.000 0.509 324 T N -1.933 112.825 114.554 0.341 0.000 12.568 324 T HA -0.259 4.091 4.350 0.001 0.000 0.520 324 T C 0.774 175.645 174.700 0.284 0.000 1.354 324 T CA 2.313 64.705 62.100 0.487 0.000 2.810 324 T CB -1.564 67.913 68.868 1.015 0.000 2.662 324 T HN 0.592 nan 8.240 nan 0.000 0.255 325 S N -0.557 115.319 115.700 0.294 0.000 2.302 325 S HA 0.076 4.546 4.470 0.001 0.000 0.258 325 S C 1.161 175.850 174.600 0.149 0.000 0.957 325 S CA 0.907 59.210 58.200 0.172 0.000 1.330 325 S CB -0.276 62.988 63.200 0.106 0.000 0.982 325 S HN 0.573 nan 8.310 nan 0.000 0.459 326 N N 1.419 120.225 118.700 0.176 0.000 2.207 326 N HA 0.139 4.879 4.740 0.001 0.000 0.182 326 N C 1.216 176.775 175.510 0.082 0.000 1.020 326 N CA 1.182 54.281 53.050 0.082 0.000 0.858 326 N CB -0.752 37.758 38.487 0.038 0.000 0.991 326 N HN 0.360 nan 8.380 nan 0.000 0.427 327 F N 0.783 120.854 119.950 0.202 0.000 2.046 327 F HA -0.108 4.419 4.527 0.001 0.000 0.297 327 F C 0.248 176.181 175.800 0.221 0.000 1.123 327 F CA 1.539 59.662 58.000 0.205 0.000 1.199 327 F CB -0.090 39.034 39.000 0.207 0.000 0.972 327 F HN -0.020 nan 8.300 nan 0.000 0.474 328 D N -1.973 118.664 120.400 0.394 0.000 3.522 328 D HA -0.060 4.581 4.640 0.001 0.000 0.181 328 D C -1.483 174.949 176.300 0.219 0.000 0.961 328 D CA -0.324 53.788 54.000 0.187 0.000 1.267 328 D CB -0.108 40.651 40.800 -0.069 0.000 5.007 328 D HN -0.036 nan 8.370 nan 0.000 0.573 329 D N 2.497 122.955 120.400 0.097 0.000 3.032 329 D HA 0.069 4.709 4.640 0.001 0.000 0.241 329 D C 0.426 176.768 176.300 0.070 0.000 1.196 329 D CA 0.068 54.128 54.000 0.100 0.000 0.927 329 D CB -0.312 40.525 40.800 0.062 0.000 1.129 329 D HN 0.272 nan 8.370 nan 0.000 0.458 330 Y N 1.012 121.353 120.300 0.069 0.000 2.729 330 Y HA -0.208 4.343 4.550 0.001 0.000 0.353 330 Y C 1.635 177.563 175.900 0.047 0.000 1.270 330 Y CA 0.608 58.742 58.100 0.056 0.000 1.458 330 Y CB 0.416 38.911 38.460 0.058 0.000 1.335 330 Y HN 0.027 nan 8.280 nan 0.000 0.684 331 E N 1.786 122.128 120.200 0.237 0.000 2.105 331 E HA 0.073 4.424 4.350 0.001 0.000 0.285 331 E C -0.712 175.961 176.600 0.123 0.000 1.055 331 E CA -0.230 56.253 56.400 0.138 0.000 0.843 331 E CB 0.576 30.340 29.700 0.107 0.000 1.067 331 E HN 0.507 nan 8.360 nan 0.000 0.398 332 E N 2.638 122.896 120.200 0.097 0.000 2.344 332 E HA 0.011 4.361 4.350 0.001 0.000 0.270 332 E C 0.077 176.706 176.600 0.048 0.000 1.021 332 E CA -0.049 56.392 56.400 0.068 0.000 0.887 332 E CB 0.819 30.559 29.700 0.065 0.000 0.997 332 E HN 0.278 nan 8.360 nan 0.000 0.429 333 E N 2.177 122.397 120.200 0.033 0.000 2.322 333 E HA 0.079 4.429 4.350 0.001 0.000 0.257 333 E C -0.104 176.513 176.600 0.029 0.000 1.155 333 E CA -0.288 56.128 56.400 0.027 0.000 0.936 333 E CB 0.586 30.294 29.700 0.014 0.000 1.130 333 E HN 0.546 nan 8.360 nan 0.000 0.465 334 E N -0.076 120.141 120.200 0.029 0.000 2.318 334 E HA 0.372 4.722 4.350 0.001 0.000 0.265 334 E C -0.182 176.440 176.600 0.037 0.000 1.069 334 E CA -0.730 55.690 56.400 0.033 0.000 0.893 334 E CB 0.613 30.332 29.700 0.031 0.000 1.076 334 E HN 0.335 nan 8.360 nan 0.000 0.414 335 I N -0.504 120.097 120.570 0.052 0.000 2.307 335 I HA 0.303 4.474 4.170 0.001 0.000 0.289 335 I C -0.484 175.671 176.117 0.064 0.000 1.021 335 I CA -0.902 60.438 61.300 0.066 0.000 1.224 335 I CB 0.969 39.040 38.000 0.117 0.000 1.376 335 I HN 0.524 nan 8.210 nan 0.000 0.470 336 R N 6.357 126.884 120.500 0.046 0.000 2.308 336 R HA 0.753 5.094 4.340 0.001 0.000 0.305 336 R C -0.358 175.972 176.300 0.050 0.000 1.053 336 R CA -0.764 55.361 56.100 0.042 0.000 0.957 336 R CB 1.412 31.728 30.300 0.027 0.000 1.022 336 R HN 0.641 nan 8.270 nan 0.000 0.461 340 N N 2.290 120.997 118.700 0.013 0.000 2.242 340 N HA 0.250 4.990 4.740 0.001 0.000 0.292 340 N C -1.203 174.316 175.510 0.015 0.000 1.125 340 N CA -0.497 52.561 53.050 0.013 0.000 0.783 340 N CB 1.957 40.450 38.487 0.010 0.000 1.558 340 N HN 0.112 nan 8.380 nan 0.000 0.472 341 E N 1.946 122.156 120.200 0.017 0.000 2.217 341 E HA 0.055 4.406 4.350 0.001 0.000 0.279 341 E C -0.560 176.052 176.600 0.021 0.000 1.068 341 E CA -0.203 56.210 56.400 0.021 0.000 0.882 341 E CB 0.474 30.190 29.700 0.026 0.000 1.039 341 E HN 0.214 nan 8.360 nan 0.000 0.418 342 K N 2.451 122.861 120.400 0.018 0.000 2.109 342 K HA 0.185 4.506 4.320 0.001 0.000 0.243 342 K C 0.446 177.078 176.600 0.053 0.000 1.006 342 K CA -0.586 55.715 56.287 0.023 0.000 0.917 342 K CB 0.732 33.236 32.500 0.007 0.000 1.081 342 K HN 0.712 nan 8.250 nan 0.000 0.468 343 C N 1.508 120.852 119.300 0.074 0.000 3.707 343 C HA -0.148 4.312 4.460 0.001 0.000 0.283 343 C C 1.998 177.071 174.990 0.138 0.000 1.479 343 C CA 0.592 59.685 59.018 0.125 0.000 2.015 343 C CB -2.555 25.360 27.740 0.292 0.000 1.297 343 C HN 1.066 nan 8.230 nan 0.000 0.652 344 G N 1.724 110.568 108.800 0.074 0.000 2.459 344 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 344 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 344 G C 1.374 176.296 174.900 0.036 0.000 1.183 344 G CA 1.112 46.251 45.100 0.065 0.000 0.776 344 G HN 0.821 nan 8.290 nan 0.000 0.552 345 K N 0.776 121.172 120.400 -0.006 0.000 2.288 345 K HA 0.036 4.356 4.320 0.001 0.000 0.201 345 K C 1.999 178.539 176.600 -0.099 0.000 1.048 345 K CA 1.512 57.777 56.287 -0.036 0.000 0.956 345 K CB -0.027 32.450 32.500 -0.040 0.000 0.746 345 K HN 0.301 nan 8.250 nan 0.000 0.461 346 E N 1.009 121.093 120.200 -0.193 0.000 2.072 346 E HA -0.137 4.214 4.350 0.001 0.000 0.190 346 E C 0.979 177.264 176.600 -0.526 0.000 0.982 346 E CA 0.982 57.132 56.400 -0.418 0.000 0.803 346 E CB -0.441 28.843 29.700 -0.693 0.000 0.755 346 E HN 0.436 nan 8.360 nan 0.000 0.453 347 F N 2.207 122.127 119.950 -0.050 0.000 2.713 347 F HA 0.141 4.668 4.527 0.001 0.000 0.294 347 F C 1.852 177.663 175.800 0.018 0.000 1.152 347 F CA -0.004 57.967 58.000 -0.048 0.000 1.385 347 F CB -0.165 38.728 39.000 -0.178 0.000 0.981 347 F HN -0.071 nan 8.300 nan 0.000 0.514 348 S N -0.893 114.849 115.700 0.070 0.000 2.453 348 S HA -0.159 4.312 4.470 0.001 0.000 0.231 348 S C 1.422 176.082 174.600 0.100 0.000 1.005 348 S CA 0.936 59.184 58.200 0.080 0.000 0.949 348 S CB -0.279 62.935 63.200 0.022 0.000 0.774 348 S HN 0.434 nan 8.310 nan 0.000 0.510 349 E N 0.182 120.441 120.200 0.100 0.000 2.489 349 E HA 0.349 4.700 4.350 0.001 0.000 0.193 349 E C 0.158 176.835 176.600 0.129 0.000 1.057 349 E CA -0.304 56.138 56.400 0.071 0.000 0.866 349 E CB -0.040 29.669 29.700 0.016 0.000 0.916 349 E HN 0.605 nan 8.360 nan 0.000 0.500 350 F N 0.000 119.979 119.950 0.048 0.000 2.286 350 F HA 0.000 4.527 4.527 0.001 0.000 0.279 350 F CA 0.000 58.033 58.000 0.056 0.000 1.383 350 F CB 0.000 39.064 39.000 0.107 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574