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 1yid_1_A DATA FIRST_RESID 21 DATA SEQUENCE ARPRVLTGDR PTGALHLGHL AGSLQNRVRL QDEAELFVLL ADVQALTDHF DATA SEQUENCE DRPEQVRENV LAVALDYLAA GLDPQKTTCV VQSAVPELAE LTVYFLNLVT DATA SEQUENCE VSHLRQNPTV KAEIAQKGYG ERVPAGFFVY PVSQAADIAA FGATLVPVGD DATA SEQUENCE DQLPMLEQTR EIVRRFNALY APVLAEPQAQ LSRVPRLPGL DGQAKMSKSL DATA SEQUENCE GNAIALGDSA DEVARKVMGM YTDPGHLRAS DPGRVEGNPV FTFLDAFDPD DATA SEQUENCE PARVQALKDQ YRAGGLGDVK VKKHLIDVLN GVLAPIRTRR AEYERDPDAV DATA SEQUENCE LRFVTEGTAR GREVAAQTLG QVRRAMRLFG H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.588 177.584 0.007 0.000 1.274 21 A CA 0.000 52.040 52.037 0.005 0.000 0.836 21 A CB 0.000 19.002 19.000 0.003 0.000 0.831 22 R N 1.320 121.823 120.500 0.006 0.000 2.662 22 R HA 0.609 4.949 4.340 -0.000 0.000 0.396 22 R C -2.116 174.185 176.300 0.003 0.000 1.096 22 R CA 0.151 56.255 56.100 0.007 0.000 1.081 22 R CB -0.530 29.773 30.300 0.006 0.000 1.382 22 R HN 0.764 nan 8.270 nan 0.000 0.580 23 P HA 0.389 nan 4.420 nan 0.000 0.286 23 P C -0.566 176.732 177.300 -0.005 0.000 1.269 23 P CA -0.283 62.814 63.100 -0.005 0.000 0.787 23 P CB 1.213 32.911 31.700 -0.004 0.000 0.920 24 R N 1.757 122.243 120.500 -0.023 0.000 2.216 24 R HA 0.576 4.916 4.340 -0.000 0.000 0.332 24 R C 0.104 176.384 176.300 -0.033 0.000 1.056 24 R CA -0.145 55.931 56.100 -0.041 0.000 0.901 24 R CB -0.571 29.654 30.300 -0.124 0.000 1.039 24 R HN 0.662 nan 8.270 nan 0.000 0.456 25 V N 2.155 122.073 119.914 0.007 0.000 2.472 25 V HA 0.819 4.939 4.120 -0.000 0.000 0.290 25 V C -0.366 175.747 176.094 0.033 0.000 1.037 25 V CA -1.119 61.188 62.300 0.012 0.000 0.908 25 V CB 1.850 33.682 31.823 0.014 0.000 0.985 25 V HN 0.815 nan 8.190 nan 0.000 0.454 26 L N 4.631 125.868 121.223 0.024 0.000 2.356 26 L HA 0.949 5.289 4.340 -0.000 0.000 0.277 26 L C 0.239 177.132 176.870 0.038 0.000 0.996 26 L CA 0.045 54.912 54.840 0.045 0.000 0.822 26 L CB 2.061 44.155 42.059 0.058 0.000 1.256 26 L HN 1.005 nan 8.230 nan 0.000 0.413 27 T N 1.163 115.732 114.554 0.024 0.000 2.883 27 T HA 1.002 5.352 4.350 -0.000 0.000 0.301 27 T C -0.384 174.326 174.700 0.018 0.000 1.158 27 T CA -0.265 61.842 62.100 0.013 0.000 1.007 27 T CB 1.829 70.680 68.868 -0.028 0.000 1.186 27 T HN 1.006 nan 8.240 nan 0.000 0.499 28 G N 0.153 108.982 108.800 0.048 0.000 2.488 28 G HA2 0.613 4.573 3.960 -0.000 0.000 0.301 28 G HA3 0.613 4.573 3.960 -0.000 0.000 0.301 28 G C -2.435 172.528 174.900 0.106 0.000 1.339 28 G CA -0.821 44.331 45.100 0.087 0.000 0.803 28 G HN 0.847 nan 8.290 nan 0.000 0.482 29 D N -0.324 120.142 120.400 0.110 0.000 2.661 29 D HA 0.303 4.943 4.640 -0.000 0.000 0.228 29 D C -0.701 175.608 176.300 0.016 0.000 1.210 29 D CA -0.673 53.362 54.000 0.058 0.000 0.826 29 D CB 2.408 43.222 40.800 0.024 0.000 1.542 29 D HN 0.290 nan 8.370 nan 0.000 0.447 30 R N 1.383 121.874 120.500 -0.015 0.000 2.220 30 R HA 0.280 4.620 4.340 -0.000 0.000 0.340 30 R C -2.294 173.964 176.300 -0.070 0.000 1.076 30 R CA -1.440 54.629 56.100 -0.051 0.000 0.920 30 R CB 0.288 30.532 30.300 -0.093 0.000 1.062 30 R HN -0.023 nan 8.270 nan 0.000 0.469 31 P HA -0.030 nan 4.420 nan 0.000 0.248 31 P C -0.155 177.113 177.300 -0.053 0.000 1.254 31 P CA 0.719 63.773 63.100 -0.077 0.000 1.252 31 P CB 0.388 32.047 31.700 -0.069 0.000 1.465 32 T N 0.552 115.083 114.554 -0.038 0.000 3.044 32 T HA 0.448 4.798 4.350 -0.000 0.000 0.260 32 T C 0.628 175.356 174.700 0.047 0.000 1.019 32 T CA 0.205 62.325 62.100 0.035 0.000 0.921 32 T CB 0.375 69.283 68.868 0.067 0.000 1.053 32 T HN 0.500 nan 8.240 nan 0.000 0.533 33 G N 0.778 109.574 108.800 -0.006 0.000 2.350 33 G HA2 0.470 4.430 3.960 -0.000 0.000 0.304 33 G HA3 0.470 4.430 3.960 -0.000 0.000 0.304 33 G C -0.921 173.952 174.900 -0.045 0.000 1.421 33 G CA -0.587 44.511 45.100 -0.004 0.000 0.934 33 G HN 0.314 nan 8.290 nan 0.000 0.632 34 A N -0.682 122.117 122.820 -0.035 0.000 2.492 34 A HA 0.602 4.922 4.320 -0.000 0.000 0.236 34 A C 0.735 178.288 177.584 -0.051 0.000 1.078 34 A CA 0.899 52.900 52.037 -0.060 0.000 0.773 34 A CB -0.198 18.788 19.000 -0.024 0.000 1.023 34 A HN 1.970 nan 8.150 nan 0.000 0.504 35 L N 0.315 121.471 121.223 -0.113 0.000 2.400 35 L HA 0.721 5.061 4.340 -0.000 0.000 0.264 35 L C 0.584 177.490 176.870 0.059 0.000 1.061 35 L CA -0.696 54.050 54.840 -0.156 0.000 0.799 35 L CB 0.651 42.457 42.059 -0.423 0.000 1.240 35 L HN 0.829 nan 8.230 nan 0.000 0.461 36 H N -0.886 118.383 119.070 0.331 0.000 2.855 36 H HA 0.439 4.995 4.556 -0.000 0.000 0.363 36 H C 0.613 176.056 175.328 0.190 0.000 1.185 36 H CA -0.981 55.193 56.048 0.209 0.000 1.174 36 H CB 1.325 31.181 29.762 0.157 0.000 1.857 36 H HN 0.600 nan 8.280 nan 0.000 0.565 37 L N 0.571 121.963 121.223 0.281 0.000 2.151 37 L HA -0.283 4.057 4.340 -0.000 0.000 0.219 37 L C 2.553 179.576 176.870 0.255 0.000 1.083 37 L CA 1.999 56.981 54.840 0.237 0.000 0.782 37 L CB -0.957 41.133 42.059 0.052 0.000 0.891 37 L HN 0.950 nan 8.230 nan 0.000 0.439 38 G N -1.342 107.646 108.800 0.313 0.000 2.440 38 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 38 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 38 G C 1.312 176.143 174.900 -0.116 0.000 1.154 38 G CA 0.722 45.887 45.100 0.108 0.000 0.767 38 G HN 0.457 nan 8.290 nan 0.000 0.552 39 H N -0.340 118.676 119.070 -0.090 0.000 2.395 39 H HA 0.113 4.669 4.556 -0.000 0.000 0.299 39 H C 2.498 177.808 175.328 -0.030 0.000 1.070 39 H CA 0.784 56.774 56.048 -0.096 0.000 1.356 39 H CB -0.171 29.482 29.762 -0.182 0.000 1.401 39 H HN 0.244 nan 8.280 nan 0.000 0.524 40 L N 0.634 121.931 121.223 0.123 0.000 2.023 40 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 40 L C 2.681 179.535 176.870 -0.027 0.000 1.073 40 L CA 1.236 56.130 54.840 0.090 0.000 0.745 40 L CB -0.572 41.595 42.059 0.180 0.000 0.900 40 L HN 0.181 nan 8.230 nan 0.000 0.435 41 A N -0.388 122.409 122.820 -0.039 0.000 2.009 41 A HA -0.212 4.108 4.320 -0.000 0.000 0.222 41 A C 1.935 179.377 177.584 -0.237 0.000 1.175 41 A CA 2.181 54.024 52.037 -0.324 0.000 0.651 41 A CB -1.088 17.819 19.000 -0.156 0.000 0.815 41 A HN 0.624 nan 8.150 nan 0.000 0.459 42 G N -1.752 106.982 108.800 -0.111 0.000 2.529 42 G HA2 0.208 4.168 3.960 -0.000 0.000 0.220 42 G HA3 0.208 4.168 3.960 -0.000 0.000 0.220 42 G C 1.734 176.605 174.900 -0.048 0.000 1.976 42 G CA 1.038 46.091 45.100 -0.079 0.000 0.789 42 G HN 0.732 nan 8.290 nan 0.000 0.695 43 S N 0.601 116.297 115.700 -0.006 0.000 2.355 43 S HA -0.066 4.404 4.470 -0.000 0.000 0.222 43 S C 2.320 176.918 174.600 -0.003 0.000 1.031 43 S CA 1.239 59.442 58.200 0.006 0.000 0.993 43 S CB -0.540 62.685 63.200 0.041 0.000 0.859 43 S HN 0.122 nan 8.310 nan 0.000 0.453 44 L N 2.662 123.898 121.223 0.021 0.000 2.129 44 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 44 L C 2.758 179.619 176.870 -0.014 0.000 1.087 44 L CA 1.973 56.823 54.840 0.017 0.000 0.757 44 L CB -0.815 41.285 42.059 0.069 0.000 0.896 44 L HN 0.632 nan 8.230 nan 0.000 0.434 45 Q N -2.211 117.570 119.800 -0.031 0.000 2.250 45 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 45 Q C 1.918 177.891 176.000 -0.045 0.000 0.941 45 Q CA 1.325 57.103 55.803 -0.042 0.000 0.872 45 Q CB -0.768 27.930 28.738 -0.068 0.000 0.965 45 Q HN 0.657 nan 8.270 nan 0.000 0.480 46 N N 1.136 119.808 118.700 -0.047 0.000 2.120 46 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 46 N C 1.903 177.389 175.510 -0.041 0.000 1.024 46 N CA 1.036 54.061 53.050 -0.041 0.000 0.852 46 N CB 0.107 38.572 38.487 -0.037 0.000 1.003 46 N HN 0.213 nan 8.380 nan 0.000 0.424 47 R N 0.159 120.629 120.500 -0.050 0.000 2.120 47 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 47 R C 2.179 178.443 176.300 -0.061 0.000 1.123 47 R CA 0.936 56.996 56.100 -0.067 0.000 0.975 47 R CB -0.203 30.030 30.300 -0.112 0.000 0.866 47 R HN 0.166 nan 8.270 nan 0.000 0.446 48 V N 0.765 120.648 119.914 -0.051 0.000 2.515 48 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 48 V C 2.210 178.284 176.094 -0.032 0.000 1.058 48 V CA 1.582 63.858 62.300 -0.041 0.000 1.064 48 V CB -0.437 31.368 31.823 -0.030 0.000 0.675 48 V HN 0.144 nan 8.190 nan 0.000 0.461 49 R N 0.176 120.657 120.500 -0.032 0.000 2.052 49 R HA 0.107 4.447 4.340 -0.000 0.000 0.226 49 R C 2.149 178.436 176.300 -0.022 0.000 1.145 49 R CA 1.343 57.427 56.100 -0.026 0.000 0.952 49 R CB -0.886 29.398 30.300 -0.027 0.000 0.847 49 R HN 0.386 nan 8.270 nan 0.000 0.431 50 L N 0.852 122.060 121.223 -0.025 0.000 2.189 50 L HA -0.269 4.071 4.340 -0.000 0.000 0.214 50 L C 2.502 179.362 176.870 -0.016 0.000 1.097 50 L CA 1.420 56.249 54.840 -0.019 0.000 0.764 50 L CB -0.555 41.492 42.059 -0.021 0.000 0.900 50 L HN 0.391 nan 8.230 nan 0.000 0.436 51 Q N 0.898 120.683 119.800 -0.025 0.000 1.978 51 Q HA -0.307 4.033 4.340 -0.000 0.000 0.211 51 Q C 1.701 177.694 176.000 -0.010 0.000 1.013 51 Q CA 2.800 58.589 55.803 -0.023 0.000 0.869 51 Q CB -0.054 28.666 28.738 -0.031 0.000 0.953 51 Q HN 0.668 nan 8.270 nan 0.000 0.415 52 D N -0.571 119.823 120.400 -0.010 0.000 2.224 52 D HA -0.147 4.493 4.640 -0.000 0.000 0.205 52 D C 0.921 177.220 176.300 -0.001 0.000 0.965 52 D CA 1.244 55.242 54.000 -0.005 0.000 0.852 52 D CB -0.436 40.360 40.800 -0.006 0.000 0.947 52 D HN 0.525 nan 8.370 nan 0.000 0.494 53 E N -0.026 120.172 120.200 -0.003 0.000 2.502 53 E HA 0.373 4.723 4.350 -0.000 0.000 0.194 53 E C 0.465 177.067 176.600 0.003 0.000 1.062 53 E CA 0.287 56.686 56.400 -0.001 0.000 0.867 53 E CB 0.238 29.936 29.700 -0.004 0.000 0.888 53 E HN 0.384 nan 8.360 nan 0.000 0.510 54 A N 0.817 123.642 122.820 0.008 0.000 2.457 54 A HA 0.284 4.604 4.320 -0.000 0.000 0.305 54 A C -1.469 176.133 177.584 0.030 0.000 1.110 54 A CA -0.813 51.234 52.037 0.016 0.000 0.616 54 A CB 0.844 19.852 19.000 0.013 0.000 1.371 54 A HN 0.019 nan 8.150 nan 0.000 0.525 55 E N 0.896 121.126 120.200 0.051 0.000 2.089 55 E HA 0.383 4.733 4.350 -0.000 0.000 0.284 55 E C -1.139 175.543 176.600 0.137 0.000 1.023 55 E CA -0.263 56.196 56.400 0.098 0.000 0.819 55 E CB 1.153 30.931 29.700 0.131 0.000 1.076 55 E HN 0.446 nan 8.360 nan 0.000 0.396 56 L N 4.766 126.049 121.223 0.100 0.000 2.307 56 L HA 0.445 4.785 4.340 -0.000 0.000 0.282 56 L C -1.151 175.775 176.870 0.094 0.000 1.051 56 L CA -0.412 54.475 54.840 0.077 0.000 0.804 56 L CB 0.509 42.560 42.059 -0.014 0.000 1.197 56 L HN 0.551 nan 8.230 nan 0.000 0.431 57 F N 3.763 123.632 119.950 -0.136 0.000 2.518 57 F HA 0.396 4.923 4.527 -0.000 0.000 0.323 57 F C -0.333 175.342 175.800 -0.208 0.000 1.129 57 F CA -0.579 57.295 58.000 -0.209 0.000 0.920 57 F CB 2.153 40.987 39.000 -0.277 0.000 1.160 57 F HN 0.100 nan 8.300 nan 0.000 0.440 58 V N 6.853 126.666 119.914 -0.168 0.000 2.409 58 V HA 0.487 4.607 4.120 -0.000 0.000 0.290 58 V C -1.306 174.733 176.094 -0.092 0.000 1.017 58 V CA -0.690 61.524 62.300 -0.143 0.000 0.841 58 V CB 1.442 33.085 31.823 -0.301 0.000 1.003 58 V HN 0.596 nan 8.190 nan 0.000 0.426 59 L N 6.841 128.052 121.223 -0.019 0.000 2.326 59 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 59 L C -0.150 176.767 176.870 0.078 0.000 1.092 59 L CA 0.224 55.078 54.840 0.024 0.000 0.810 59 L CB 1.335 43.454 42.059 0.099 0.000 1.153 59 L HN 0.656 nan 8.230 nan 0.000 0.439 60 L N 6.575 127.834 121.223 0.059 0.000 2.512 60 L HA 0.318 4.658 4.340 -0.000 0.000 0.247 60 L C 0.918 177.809 176.870 0.036 0.000 1.204 60 L CA -0.586 54.282 54.840 0.048 0.000 1.153 60 L CB 0.221 42.281 42.059 0.003 0.000 1.415 60 L HN 0.922 nan 8.230 nan 0.000 0.406 61 A N 0.519 123.370 122.820 0.052 0.000 3.616 61 A HA -0.208 4.112 4.320 -0.000 0.000 0.285 61 A C 1.502 179.096 177.584 0.017 0.000 2.217 61 A CA 0.447 52.511 52.037 0.046 0.000 1.410 61 A CB -0.555 18.471 19.000 0.044 0.000 0.756 61 A HN 0.668 nan 8.150 nan 0.000 0.545 62 D N 0.596 121.009 120.400 0.021 0.000 2.087 62 D HA -0.180 4.460 4.640 -0.000 0.000 0.192 62 D C 2.075 178.385 176.300 0.016 0.000 0.993 62 D CA 2.120 56.127 54.000 0.011 0.000 0.828 62 D CB -0.021 40.788 40.800 0.015 0.000 0.968 62 D HN 0.591 nan 8.370 nan 0.000 0.448 63 V N -0.406 119.524 119.914 0.027 0.000 2.488 63 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 63 V C 2.199 178.315 176.094 0.037 0.000 1.046 63 V CA 1.864 64.184 62.300 0.034 0.000 1.053 63 V CB -0.537 31.304 31.823 0.030 0.000 0.679 63 V HN 0.212 nan 8.190 nan 0.000 0.458 64 Q N 0.311 120.128 119.800 0.028 0.000 2.135 64 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 64 Q C 2.195 178.178 176.000 -0.027 0.000 0.981 64 Q CA 2.163 57.973 55.803 0.011 0.000 0.856 64 Q CB -0.367 28.375 28.738 0.008 0.000 0.902 64 Q HN 0.809 nan 8.270 nan 0.000 0.425 65 A N 0.161 122.954 122.820 -0.044 0.000 2.067 65 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 65 A C 1.877 179.409 177.584 -0.086 0.000 1.158 65 A CA 0.659 52.624 52.037 -0.121 0.000 0.661 65 A CB -0.283 18.642 19.000 -0.125 0.000 0.801 65 A HN 0.406 nan 8.150 nan 0.000 0.452 66 L N -0.146 121.098 121.223 0.035 0.000 2.341 66 L HA -0.086 4.254 4.340 -0.000 0.000 0.214 66 L C 2.863 179.894 176.870 0.269 0.000 1.115 66 L CA 1.347 56.271 54.840 0.139 0.000 0.820 66 L CB -0.677 41.467 42.059 0.141 0.000 0.944 66 L HN 0.623 nan 8.230 nan 0.000 0.452 67 T N -3.703 110.985 114.554 0.223 0.000 2.778 67 T HA -0.262 4.088 4.350 -0.000 0.000 0.269 67 T C 1.422 176.403 174.700 0.468 0.000 1.050 67 T CA 1.968 64.261 62.100 0.322 0.000 1.137 67 T CB -0.182 68.864 68.868 0.297 0.000 0.860 67 T HN 0.241 nan 8.240 nan 0.000 0.468 68 D N 0.486 121.094 120.400 0.347 0.000 2.338 68 D HA 0.063 4.703 4.640 -0.000 0.000 0.224 68 D C 1.365 177.867 176.300 0.336 0.000 0.967 68 D CA 0.422 54.608 54.000 0.310 0.000 0.896 68 D CB 0.092 41.016 40.800 0.205 0.000 1.028 68 D HN 0.703 nan 8.370 nan 0.000 0.493 69 H N -0.406 118.661 119.070 -0.006 0.000 2.488 69 H HA 0.146 4.702 4.556 -0.000 0.000 0.294 69 H C 0.732 175.937 175.328 -0.205 0.000 1.088 69 H CA -0.310 55.637 56.048 -0.168 0.000 1.086 69 H CB -0.018 29.697 29.762 -0.078 0.000 1.569 69 H HN 0.208 nan 8.280 nan 0.000 0.548 70 F N 1.674 121.703 119.950 0.132 0.000 2.225 70 F HA -0.248 4.279 4.527 -0.000 0.000 0.302 70 F C 1.920 177.754 175.800 0.057 0.000 1.068 70 F CA 1.058 59.104 58.000 0.076 0.000 1.327 70 F CB -0.277 38.756 39.000 0.056 0.000 1.043 70 F HN 0.154 nan 8.300 nan 0.000 0.506 71 D N 0.653 120.677 120.400 -0.626 0.000 2.355 71 D HA -0.079 4.561 4.640 -0.000 0.000 0.218 71 D C 0.665 176.866 176.300 -0.166 0.000 1.004 71 D CA 0.289 54.095 54.000 -0.324 0.000 0.880 71 D CB -0.369 40.134 40.800 -0.496 0.000 0.911 71 D HN 0.406 nan 8.370 nan 0.000 0.528 72 R N 0.959 121.375 120.500 -0.139 0.000 2.881 72 R HA 0.251 4.591 4.340 -0.000 0.000 0.331 72 R C -1.732 174.563 176.300 -0.008 0.000 1.207 72 R CA -1.242 54.813 56.100 -0.076 0.000 1.265 72 R CB 1.075 31.302 30.300 -0.122 0.000 1.351 72 R HN 0.034 nan 8.270 nan 0.000 0.613 73 P HA -0.298 nan 4.420 nan 0.000 0.210 73 P C 0.680 177.995 177.300 0.025 0.000 1.151 73 P CA 1.510 64.630 63.100 0.034 0.000 0.949 73 P CB 0.344 32.066 31.700 0.037 0.000 0.786 74 E N -0.726 119.483 120.200 0.014 0.000 2.339 74 E HA -0.240 4.110 4.350 -0.000 0.000 0.201 74 E C 2.351 178.957 176.600 0.010 0.000 1.015 74 E CA 0.760 57.166 56.400 0.010 0.000 0.841 74 E CB -0.294 29.409 29.700 0.005 0.000 0.754 74 E HN 0.422 nan 8.360 nan 0.000 0.508 75 Q N 0.111 119.920 119.800 0.014 0.000 2.123 75 Q HA -0.118 4.222 4.340 -0.000 0.000 0.199 75 Q C 2.232 178.251 176.000 0.031 0.000 0.966 75 Q CA 1.034 56.850 55.803 0.020 0.000 0.845 75 Q CB 0.121 28.873 28.738 0.024 0.000 0.907 75 Q HN 0.269 nan 8.270 nan 0.000 0.439 76 V N 0.672 120.611 119.914 0.042 0.000 2.379 76 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 76 V C 2.486 178.583 176.094 0.006 0.000 1.044 76 V CA 2.055 64.372 62.300 0.028 0.000 1.036 76 V CB -0.445 31.396 31.823 0.031 0.000 0.664 76 V HN 0.396 nan 8.190 nan 0.000 0.453 77 R N -0.115 120.390 120.500 0.009 0.000 2.132 77 R HA -0.220 4.120 4.340 -0.000 0.000 0.233 77 R C 2.329 178.624 176.300 -0.009 0.000 1.125 77 R CA 2.522 58.623 56.100 0.000 0.000 0.914 77 R CB -0.490 29.813 30.300 0.004 0.000 0.845 77 R HN 0.530 nan 8.270 nan 0.000 0.431 78 E N 0.394 120.590 120.200 -0.007 0.000 2.118 78 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 78 E C 1.686 178.271 176.600 -0.025 0.000 0.992 78 E CA 1.594 57.986 56.400 -0.013 0.000 0.804 78 E CB -0.451 29.244 29.700 -0.008 0.000 0.741 78 E HN 0.561 nan 8.360 nan 0.000 0.458 79 N N 0.105 118.790 118.700 -0.026 0.000 2.459 79 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 79 N C 1.797 177.262 175.510 -0.074 0.000 1.046 79 N CA 0.201 53.223 53.050 -0.047 0.000 0.904 79 N CB 0.205 38.672 38.487 -0.034 0.000 0.964 79 N HN -0.083 nan 8.380 nan 0.000 0.444 80 V N 1.008 120.887 119.914 -0.058 0.000 2.219 80 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 80 V C 2.081 178.121 176.094 -0.091 0.000 1.053 80 V CA 1.535 63.792 62.300 -0.070 0.000 1.009 80 V CB -0.407 31.389 31.823 -0.045 0.000 0.636 80 V HN 0.291 nan 8.190 nan 0.000 0.445 81 L N 0.013 121.198 121.223 -0.064 0.000 2.265 81 L HA -0.040 4.300 4.340 -0.000 0.000 0.215 81 L C 2.372 179.195 176.870 -0.079 0.000 1.117 81 L CA 1.983 56.789 54.840 -0.057 0.000 0.782 81 L CB -1.162 40.879 42.059 -0.030 0.000 0.914 81 L HN 0.315 nan 8.230 nan 0.000 0.441 82 A N -1.574 121.194 122.820 -0.087 0.000 1.897 82 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 82 A C 2.292 179.780 177.584 -0.161 0.000 1.181 82 A CA 1.670 53.650 52.037 -0.095 0.000 0.620 82 A CB -0.717 18.241 19.000 -0.072 0.000 0.821 82 A HN 0.192 nan 8.150 nan 0.000 0.443 83 V N -0.099 119.677 119.914 -0.230 0.000 2.453 83 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 83 V C 3.010 178.742 176.094 -0.603 0.000 1.048 83 V CA 1.562 63.615 62.300 -0.412 0.000 1.049 83 V CB -1.141 30.414 31.823 -0.448 0.000 0.672 83 V HN 0.607 nan 8.190 nan 0.000 0.457 84 A N -0.026 122.564 122.820 -0.384 0.000 1.859 84 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 84 A C 2.276 179.757 177.584 -0.172 0.000 1.198 84 A CA 2.275 54.201 52.037 -0.186 0.000 0.629 84 A CB -0.756 18.262 19.000 0.029 0.000 0.830 84 A HN 0.456 nan 8.150 nan 0.000 0.446 85 L N -0.417 120.705 121.223 -0.169 0.000 1.991 85 L HA -0.298 4.042 4.340 -0.000 0.000 0.221 85 L C 2.022 178.810 176.870 -0.137 0.000 1.079 85 L CA 2.297 57.041 54.840 -0.160 0.000 0.778 85 L CB -0.604 41.397 42.059 -0.097 0.000 0.893 85 L HN 0.432 nan 8.230 nan 0.000 0.437 86 D N -1.425 118.886 120.400 -0.149 0.000 2.311 86 D HA -0.216 4.424 4.640 -0.000 0.000 0.212 86 D C 1.872 178.184 176.300 0.020 0.000 0.972 86 D CA 1.298 55.244 54.000 -0.089 0.000 0.887 86 D CB -0.020 40.697 40.800 -0.139 0.000 0.915 86 D HN 0.554 nan 8.370 nan 0.000 0.497 87 Y N 0.257 120.508 120.300 -0.082 0.000 2.201 87 Y HA -0.007 4.543 4.550 0.000 0.000 0.292 87 Y C 2.597 178.399 175.900 -0.163 0.000 1.119 87 Y CA -0.045 58.005 58.100 -0.083 0.000 1.127 87 Y CB -0.017 38.434 38.460 -0.015 0.000 1.019 87 Y HN -0.152 nan 8.280 nan 0.000 0.514 88 L N -0.105 121.045 121.223 -0.122 0.000 2.042 88 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 88 L C 2.750 179.571 176.870 -0.082 0.000 1.076 88 L CA 1.135 55.794 54.840 -0.301 0.000 0.749 88 L CB -0.828 40.771 42.059 -0.766 0.000 0.893 88 L HN 0.221 nan 8.230 nan 0.000 0.432 89 A N 0.008 122.806 122.820 -0.036 0.000 1.972 89 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 89 A C 2.387 179.993 177.584 0.036 0.000 1.169 89 A CA 1.733 53.788 52.037 0.030 0.000 0.635 89 A CB -0.555 18.460 19.000 0.025 0.000 0.810 89 A HN 0.419 nan 8.150 nan 0.000 0.446 90 A N -2.520 120.321 122.820 0.036 0.000 2.218 90 A HA 0.436 4.756 4.320 -0.000 0.000 0.209 90 A C 1.680 179.276 177.584 0.020 0.000 1.168 90 A CA 1.373 53.434 52.037 0.041 0.000 0.804 90 A CB -0.405 18.632 19.000 0.062 0.000 0.834 90 A HN 1.680 nan 8.150 nan 0.000 0.482 91 G N -1.899 106.903 108.800 0.003 0.000 2.551 91 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.186 91 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.186 91 G C -0.183 174.692 174.900 -0.041 0.000 1.002 91 G CA -0.251 44.842 45.100 -0.012 0.000 0.723 91 G HN 0.222 nan 8.290 nan 0.000 0.481 92 L N 2.961 124.144 121.223 -0.067 0.000 2.562 92 L HA 0.457 4.797 4.340 -0.000 0.000 0.271 92 L C 0.924 177.700 176.870 -0.157 0.000 1.167 92 L CA 0.914 55.691 54.840 -0.104 0.000 0.917 92 L CB -0.526 41.461 42.059 -0.119 0.000 1.187 92 L HN 0.454 nan 8.230 nan 0.000 0.482 93 D N 5.205 125.546 120.400 -0.098 0.000 2.308 93 D HA 0.360 5.000 4.640 -0.000 0.000 0.251 93 D C -1.684 174.566 176.300 -0.084 0.000 1.127 93 D CA -1.412 52.536 54.000 -0.087 0.000 0.876 93 D CB 0.596 41.377 40.800 -0.032 0.000 1.176 93 D HN 0.522 nan 8.370 nan 0.000 0.446 94 P HA -0.117 nan 4.420 nan 0.000 0.223 94 P C 0.990 178.352 177.300 0.103 0.000 1.144 94 P CA 0.991 64.115 63.100 0.040 0.000 0.783 94 P CB 0.304 32.026 31.700 0.036 0.000 0.771 95 Q N -1.146 118.678 119.800 0.041 0.000 2.408 95 Q HA 0.095 4.435 4.340 -0.000 0.000 0.205 95 Q C 1.387 177.398 176.000 0.018 0.000 0.919 95 Q CA 0.661 56.483 55.803 0.031 0.000 0.932 95 Q CB 0.134 28.884 28.738 0.019 0.000 1.058 95 Q HN 0.303 nan 8.270 nan 0.000 0.517 96 K N -0.473 119.935 120.400 0.013 0.000 2.450 96 K HA 0.184 4.504 4.320 -0.000 0.000 0.206 96 K C -0.010 176.583 176.600 -0.011 0.000 1.148 96 K CA 0.307 56.594 56.287 0.000 0.000 1.014 96 K CB 1.428 33.925 32.500 -0.006 0.000 0.966 96 K HN -0.086 nan 8.250 nan 0.000 0.566 97 T N 0.782 115.340 114.554 0.008 0.000 2.912 97 T HA 0.267 4.617 4.350 -0.000 0.000 0.288 97 T C -0.494 174.140 174.700 -0.111 0.000 1.030 97 T CA -0.466 61.615 62.100 -0.032 0.000 1.020 97 T CB 2.161 71.042 68.868 0.021 0.000 1.056 97 T HN -0.208 nan 8.240 nan 0.000 0.480 98 T N 1.796 116.119 114.554 -0.386 0.000 2.947 98 T HA 0.272 4.622 4.350 -0.000 0.000 0.337 98 T C 0.005 174.310 174.700 -0.658 0.000 1.139 98 T CA -0.425 61.260 62.100 -0.692 0.000 0.992 98 T CB -0.219 67.739 68.868 -1.517 0.000 1.043 98 T HN 0.754 nan 8.240 nan 0.000 0.498 99 C N 5.346 124.276 119.300 -0.616 0.000 2.566 99 C HA 0.611 5.071 4.460 -0.000 0.000 0.393 99 C C 0.139 174.855 174.990 -0.457 0.000 1.309 99 C CA -0.188 58.483 59.018 -0.578 0.000 1.801 99 C CB -1.504 25.560 27.740 -1.126 0.000 2.493 99 C HN 0.661 nan 8.230 nan 0.000 0.575 100 V N 7.383 127.121 119.914 -0.292 0.000 2.540 100 V HA 0.344 4.464 4.120 -0.000 0.000 0.302 100 V C -0.131 175.918 176.094 -0.075 0.000 1.035 100 V CA -0.575 61.612 62.300 -0.188 0.000 0.873 100 V CB 1.751 33.461 31.823 -0.188 0.000 0.992 100 V HN 0.661 nan 8.190 nan 0.000 0.428 101 V N 4.747 124.630 119.914 -0.051 0.000 2.356 101 V HA 0.083 4.203 4.120 -0.000 0.000 0.258 101 V C 1.403 177.520 176.094 0.038 0.000 1.065 101 V CA 0.298 62.589 62.300 -0.015 0.000 0.935 101 V CB 0.620 32.425 31.823 -0.030 0.000 1.061 101 V HN 1.070 nan 8.190 nan 0.000 0.484 102 Q N 3.595 123.432 119.800 0.063 0.000 2.082 102 Q HA -0.287 4.053 4.340 -0.000 0.000 0.211 102 Q C 2.269 178.304 176.000 0.058 0.000 1.002 102 Q CA 2.657 58.516 55.803 0.093 0.000 0.868 102 Q CB -0.145 28.642 28.738 0.081 0.000 0.931 102 Q HN 0.771 nan 8.270 nan 0.000 0.414 103 S N -0.835 114.885 115.700 0.034 0.000 2.419 103 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 103 S C 1.778 176.389 174.600 0.018 0.000 1.019 103 S CA 1.079 59.291 58.200 0.021 0.000 0.982 103 S CB -0.384 62.825 63.200 0.016 0.000 0.789 103 S HN 0.568 nan 8.310 nan 0.000 0.490 104 A N 0.044 122.878 122.820 0.023 0.000 2.070 104 A HA 0.111 4.431 4.320 -0.000 0.000 0.220 104 A C 1.146 178.747 177.584 0.030 0.000 1.159 104 A CA 1.117 53.166 52.037 0.021 0.000 0.656 104 A CB -0.187 18.822 19.000 0.015 0.000 0.800 104 A HN 0.562 nan 8.150 nan 0.000 0.453 105 V N 1.523 121.463 119.914 0.043 0.000 2.276 105 V HA 0.292 4.412 4.120 -0.000 0.000 0.268 105 V C -1.808 174.279 176.094 -0.011 0.000 1.032 105 V CA -1.648 60.674 62.300 0.035 0.000 0.810 105 V CB 1.585 33.469 31.823 0.101 0.000 1.060 105 V HN 0.246 nan 8.190 nan 0.000 0.446 106 P HA -0.156 nan 4.420 nan 0.000 0.221 106 P C 1.016 178.266 177.300 -0.084 0.000 1.145 106 P CA 1.152 64.224 63.100 -0.046 0.000 0.795 106 P CB 0.601 32.281 31.700 -0.033 0.000 0.775 107 E N 0.056 120.202 120.200 -0.090 0.000 2.209 107 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 107 E C 2.175 178.659 176.600 -0.194 0.000 0.993 107 E CA 0.813 57.136 56.400 -0.129 0.000 0.819 107 E CB -0.911 28.715 29.700 -0.123 0.000 0.745 107 E HN 0.294 nan 8.360 nan 0.000 0.477 108 L N -0.050 121.056 121.223 -0.195 0.000 2.017 108 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 108 L C 2.425 179.173 176.870 -0.204 0.000 1.073 108 L CA 1.291 55.994 54.840 -0.229 0.000 0.745 108 L CB -0.691 41.270 42.059 -0.164 0.000 0.894 108 L HN 0.209 nan 8.230 nan 0.000 0.432 109 A N -0.085 122.641 122.820 -0.157 0.000 1.902 109 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 109 A C 2.261 179.699 177.584 -0.243 0.000 1.181 109 A CA 1.795 53.738 52.037 -0.157 0.000 0.623 109 A CB -0.565 18.369 19.000 -0.111 0.000 0.818 109 A HN 0.490 nan 8.150 nan 0.000 0.443 110 E N -0.685 119.358 120.200 -0.262 0.000 2.085 110 E HA -0.226 4.123 4.350 -0.000 0.000 0.194 110 E C 1.850 178.090 176.600 -0.600 0.000 0.994 110 E CA 1.455 57.614 56.400 -0.401 0.000 0.801 110 E CB -0.185 29.369 29.700 -0.244 0.000 0.743 110 E HN 0.424 nan 8.360 nan 0.000 0.453 111 L N 0.926 121.910 121.223 -0.399 0.000 2.109 111 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 111 L C 2.628 179.178 176.870 -0.533 0.000 1.086 111 L CA 2.398 56.968 54.840 -0.450 0.000 0.760 111 L CB -0.918 40.809 42.059 -0.552 0.000 0.910 111 L HN 0.356 nan 8.230 nan 0.000 0.437 112 T N -3.952 110.381 114.554 -0.368 0.000 2.759 112 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 112 T C 1.968 176.599 174.700 -0.115 0.000 1.042 112 T CA 1.571 63.560 62.100 -0.184 0.000 1.140 112 T CB -1.222 67.585 68.868 -0.102 0.000 0.864 112 T HN 0.176 nan 8.240 nan 0.000 0.455 113 V N 0.323 120.092 119.914 -0.242 0.000 2.358 113 V HA -0.099 4.021 4.120 -0.000 0.000 0.246 113 V C 2.245 178.306 176.094 -0.056 0.000 1.047 113 V CA 1.388 63.575 62.300 -0.189 0.000 1.035 113 V CB -0.801 30.835 31.823 -0.312 0.000 0.658 113 V HN 0.713 nan 8.190 nan 0.000 0.452 114 Y N -1.219 119.087 120.300 0.009 0.000 2.145 114 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 114 Y C 2.397 178.477 175.900 0.299 0.000 1.145 114 Y CA 1.611 59.778 58.100 0.113 0.000 1.148 114 Y CB -0.466 38.039 38.460 0.076 0.000 0.981 114 Y HN 0.258 nan 8.280 nan 0.000 0.507 115 F N 0.059 120.145 119.950 0.227 0.000 2.333 115 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 115 F C 1.962 177.814 175.800 0.087 0.000 1.083 115 F CA 0.750 58.841 58.000 0.153 0.000 1.395 115 F CB -1.143 37.895 39.000 0.062 0.000 1.056 115 F HN 0.105 nan 8.300 nan 0.000 0.529 116 L N -0.595 120.778 121.223 0.249 0.000 2.353 116 L HA -0.225 4.115 4.340 -0.000 0.000 0.220 116 L C 1.352 178.295 176.870 0.122 0.000 1.133 116 L CA 1.244 56.163 54.840 0.132 0.000 0.798 116 L CB -0.699 41.410 42.059 0.083 0.000 0.922 116 L HN 0.180 nan 8.230 nan 0.000 0.445 117 N N -0.647 118.155 118.700 0.170 0.000 2.353 117 N HA 0.060 4.800 4.740 -0.000 0.000 0.185 117 N C 1.281 176.857 175.510 0.109 0.000 1.098 117 N CA 0.081 53.212 53.050 0.135 0.000 0.872 117 N CB 0.308 38.892 38.487 0.162 0.000 0.970 117 N HN 0.273 nan 8.380 nan 0.000 0.467 118 L N 0.386 121.682 121.223 0.123 0.000 2.611 118 L HA 0.290 4.630 4.340 -0.000 0.000 0.229 118 L C 0.092 176.964 176.870 0.003 0.000 1.137 118 L CA -0.041 54.833 54.840 0.056 0.000 0.901 118 L CB 0.168 42.263 42.059 0.059 0.000 1.098 118 L HN 0.010 nan 8.230 nan 0.000 0.456 119 V N -0.872 119.048 119.914 0.009 0.000 3.114 119 V HA 0.580 4.700 4.120 -0.000 0.000 0.308 119 V C -0.584 175.519 176.094 0.014 0.000 1.168 119 V CA -0.342 61.949 62.300 -0.014 0.000 1.015 119 V CB 2.687 34.450 31.823 -0.101 0.000 1.050 119 V HN 0.251 nan 8.190 nan 0.000 0.433 120 T N 1.106 115.683 114.554 0.037 0.000 2.918 120 T HA 0.507 4.857 4.350 -0.000 0.000 0.286 120 T C 0.838 175.578 174.700 0.067 0.000 1.026 120 T CA -0.096 62.040 62.100 0.060 0.000 1.031 120 T CB 1.537 70.450 68.868 0.075 0.000 1.046 120 T HN 0.573 nan 8.240 nan 0.000 0.479 121 V N 1.740 121.724 119.914 0.115 0.000 2.568 121 V HA -0.159 3.961 4.120 -0.000 0.000 0.253 121 V C 2.814 179.042 176.094 0.224 0.000 1.072 121 V CA 2.180 64.617 62.300 0.228 0.000 1.084 121 V CB -0.951 31.038 31.823 0.276 0.000 0.676 121 V HN 1.078 nan 8.190 nan 0.000 0.469 122 S N -0.367 115.422 115.700 0.149 0.000 2.361 122 S HA -0.296 4.174 4.470 -0.000 0.000 0.214 122 S C 2.050 176.743 174.600 0.154 0.000 1.034 122 S CA 1.873 60.151 58.200 0.131 0.000 1.025 122 S CB -0.590 62.661 63.200 0.086 0.000 0.996 122 S HN 0.774 nan 8.310 nan 0.000 0.422 123 H N -0.648 118.426 119.070 0.006 0.000 2.492 123 H HA -0.084 4.472 4.556 -0.000 0.000 0.296 123 H C 1.819 177.113 175.328 -0.057 0.000 1.095 123 H CA 1.157 57.190 56.048 -0.026 0.000 1.281 123 H CB 0.035 29.770 29.762 -0.045 0.000 1.374 123 H HN 0.260 nan 8.280 nan 0.000 0.545 124 L N 0.094 121.317 121.223 0.000 0.000 2.127 124 L HA -0.000 4.340 4.340 -0.000 0.000 0.203 124 L C 2.459 179.301 176.870 -0.047 0.000 1.080 124 L CA 1.291 55.998 54.840 -0.222 0.000 0.768 124 L CB -0.418 41.338 42.059 -0.505 0.000 0.924 124 L HN 0.068 nan 8.230 nan 0.000 0.444 125 R N -1.102 119.549 120.500 0.252 0.000 2.237 125 R HA -0.085 4.255 4.340 -0.000 0.000 0.219 125 R C 1.868 178.298 176.300 0.216 0.000 1.080 125 R CA 0.772 57.114 56.100 0.402 0.000 0.995 125 R CB 0.045 30.533 30.300 0.313 0.000 0.875 125 R HN 0.398 nan 8.270 nan 0.000 0.462 126 Q N -0.281 119.608 119.800 0.149 0.000 2.319 126 Q HA 0.063 4.403 4.340 -0.000 0.000 0.202 126 Q C -0.400 175.655 176.000 0.091 0.000 0.896 126 Q CA -0.287 55.586 55.803 0.116 0.000 0.942 126 Q CB 0.367 29.174 28.738 0.115 0.000 1.083 126 Q HN 0.159 nan 8.270 nan 0.000 0.510 127 N N 1.524 120.257 118.700 0.055 0.000 2.483 127 N HA -0.024 4.716 4.740 -0.000 0.000 0.264 127 N C -1.726 173.808 175.510 0.041 0.000 1.197 127 N CA -1.008 52.045 53.050 0.006 0.000 0.927 127 N CB 1.207 39.639 38.487 -0.093 0.000 1.065 127 N HN 0.046 nan 8.380 nan 0.000 0.461 128 P HA -0.101 nan 4.420 nan 0.000 0.215 128 P C 0.988 178.325 177.300 0.062 0.000 1.157 128 P CA 1.536 64.665 63.100 0.049 0.000 0.863 128 P CB 0.178 31.900 31.700 0.037 0.000 0.787 129 T N 0.757 115.340 114.554 0.049 0.000 2.612 129 T HA -0.097 4.253 4.350 -0.000 0.000 0.259 129 T C 2.002 176.780 174.700 0.131 0.000 1.065 129 T CA 1.189 63.337 62.100 0.080 0.000 1.167 129 T CB -1.328 67.576 68.868 0.061 0.000 0.863 129 T HN -0.148 nan 8.240 nan 0.000 0.407 130 V N 2.073 122.047 119.914 0.101 0.000 2.277 130 V HA -0.306 3.814 4.120 -0.000 0.000 0.253 130 V C 2.585 178.845 176.094 0.278 0.000 1.067 130 V CA 2.487 64.895 62.300 0.180 0.000 1.047 130 V CB -0.537 31.293 31.823 0.012 0.000 0.649 130 V HN 0.509 nan 8.190 nan 0.000 0.447 131 K N -0.566 119.957 120.400 0.206 0.000 2.147 131 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 131 K C 2.023 178.733 176.600 0.184 0.000 1.049 131 K CA 1.577 57.990 56.287 0.210 0.000 0.936 131 K CB -0.343 32.251 32.500 0.155 0.000 0.722 131 K HN 0.552 nan 8.250 nan 0.000 0.446 132 A N 1.224 124.139 122.820 0.159 0.000 1.929 132 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 132 A C 1.681 179.352 177.584 0.145 0.000 1.176 132 A CA 1.343 53.457 52.037 0.128 0.000 0.628 132 A CB -0.274 18.789 19.000 0.106 0.000 0.816 132 A HN 0.473 nan 8.150 nan 0.000 0.444 133 E N -0.336 119.996 120.200 0.221 0.000 2.285 133 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 133 E C 1.690 178.413 176.600 0.205 0.000 0.997 133 E CA 0.535 57.086 56.400 0.251 0.000 0.845 133 E CB -0.150 29.808 29.700 0.430 0.000 0.782 133 E HN 0.674 nan 8.360 nan 0.000 0.491 134 I N 1.112 121.855 120.570 0.288 0.000 2.202 134 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 134 I C 2.508 178.640 176.117 0.026 0.000 1.091 134 I CA 0.917 62.369 61.300 0.254 0.000 1.368 134 I CB -0.245 37.991 38.000 0.394 0.000 1.058 134 I HN 0.086 nan 8.210 nan 0.000 0.410 135 A N 0.012 122.867 122.820 0.058 0.000 1.969 135 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 135 A C 2.177 179.737 177.584 -0.040 0.000 1.169 135 A CA 1.353 53.400 52.037 0.017 0.000 0.635 135 A CB -0.579 18.447 19.000 0.044 0.000 0.810 135 A HN 0.504 nan 8.150 nan 0.000 0.445 136 Q N -0.458 119.317 119.800 -0.043 0.000 2.431 136 Q HA 0.053 4.393 4.340 -0.000 0.000 0.210 136 Q C 0.604 176.513 176.000 -0.151 0.000 0.958 136 Q CA 0.805 56.571 55.803 -0.062 0.000 0.957 136 Q CB -0.072 28.657 28.738 -0.014 0.000 1.007 136 Q HN 0.602 nan 8.270 nan 0.000 0.511 137 K N -1.733 118.499 120.400 -0.280 0.000 2.585 137 K HA 0.183 4.503 4.320 -0.000 0.000 0.210 137 K C 0.223 176.556 176.600 -0.444 0.000 1.294 137 K CA 0.266 56.266 56.287 -0.479 0.000 1.025 137 K CB 1.261 33.196 32.500 -0.941 0.000 1.076 137 K HN 0.185 nan 8.250 nan 0.000 0.613 138 G N 2.124 110.777 108.800 -0.244 0.000 2.393 138 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.299 138 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.299 138 G C 0.162 175.059 174.900 -0.005 0.000 0.990 138 G CA 0.491 45.534 45.100 -0.095 0.000 1.118 138 G HN 0.257 nan 8.290 nan 0.000 0.513 139 Y N -0.000 120.303 120.300 0.005 0.000 2.365 139 Y HA 0.313 4.863 4.550 -0.000 0.000 0.293 139 Y C 2.460 178.366 175.900 0.010 0.000 1.119 139 Y CA 1.028 59.131 58.100 0.004 0.000 1.203 139 Y CB -0.518 37.948 38.460 0.010 0.000 1.026 139 Y HN 1.191 nan 8.280 nan 0.000 0.549 140 G N 0.881 109.788 108.800 0.178 0.000 2.509 140 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.259 140 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.259 140 G C 1.073 176.026 174.900 0.088 0.000 1.169 140 G CA 0.395 45.556 45.100 0.102 0.000 0.953 140 G HN 0.412 nan 8.290 nan 0.000 0.563 141 E N 0.670 120.894 120.200 0.040 0.000 2.385 141 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 141 E C 1.653 178.231 176.600 -0.037 0.000 1.013 141 E CA 0.686 57.082 56.400 -0.006 0.000 0.866 141 E CB 0.019 29.707 29.700 -0.020 0.000 0.832 141 E HN 0.713 nan 8.360 nan 0.000 0.500 142 R N 1.575 122.070 120.500 -0.007 0.000 4.556 142 R HA 0.240 4.580 4.340 -0.000 0.000 0.197 142 R C -0.577 175.674 176.300 -0.082 0.000 1.791 142 R CA -0.278 55.799 56.100 -0.038 0.000 1.526 142 R CB -0.167 30.127 30.300 -0.009 0.000 1.410 142 R HN -0.144 nan 8.270 nan 0.000 0.826 143 V N 1.586 121.427 119.914 -0.123 0.000 2.785 143 V HA 0.318 4.438 4.120 -0.000 0.000 0.300 143 V C -1.839 174.096 176.094 -0.266 0.000 1.062 143 V CA -2.212 59.935 62.300 -0.255 0.000 1.029 143 V CB 1.280 33.089 31.823 -0.024 0.000 1.024 143 V HN 0.438 nan 8.190 nan 0.000 0.477 144 P HA 0.240 nan 4.420 nan 0.000 0.276 144 P C 0.584 177.904 177.300 0.033 0.000 1.264 144 P CA 0.033 63.020 63.100 -0.188 0.000 0.769 144 P CB 1.023 32.599 31.700 -0.207 0.000 0.840 145 A N 4.724 127.552 122.820 0.013 0.000 1.896 145 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 145 A C 2.319 180.015 177.584 0.187 0.000 1.206 145 A CA 2.460 54.571 52.037 0.123 0.000 0.647 145 A CB -1.812 17.220 19.000 0.054 0.000 0.828 145 A HN 0.594 nan 8.150 nan 0.000 0.455 146 G N -2.254 106.613 108.800 0.111 0.000 2.448 146 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 146 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 146 G C 1.396 176.427 174.900 0.219 0.000 1.127 146 G CA 1.138 46.314 45.100 0.126 0.000 0.766 146 G HN 0.501 nan 8.290 nan 0.000 0.552 147 F N 0.247 120.276 119.950 0.133 0.000 2.187 147 F HA 0.216 4.743 4.527 0.000 0.000 0.295 147 F C 2.100 178.105 175.800 0.341 0.000 1.091 147 F CA 0.561 58.693 58.000 0.219 0.000 1.308 147 F CB -0.273 38.827 39.000 0.168 0.000 1.030 147 F HN 0.149 nan 8.300 nan 0.000 0.487 148 F N -0.210 119.871 119.950 0.217 0.000 2.307 148 F HA -0.157 4.370 4.527 -0.000 0.000 0.301 148 F C 1.310 177.116 175.800 0.010 0.000 1.076 148 F CA 1.147 59.215 58.000 0.114 0.000 1.383 148 F CB 0.052 39.111 39.000 0.098 0.000 1.055 148 F HN -0.185 nan 8.300 nan 0.000 0.526 149 V N 0.138 120.034 119.914 -0.031 0.000 3.578 149 V HA -0.098 4.022 4.120 -0.000 0.000 0.290 149 V C 1.413 177.440 176.094 -0.112 0.000 1.376 149 V CA 0.374 62.571 62.300 -0.171 0.000 1.083 149 V CB -1.166 30.632 31.823 -0.042 0.000 0.911 149 V HN 0.586 nan 8.190 nan 0.000 0.433 150 Y N 1.883 122.066 120.300 -0.195 0.000 2.181 150 Y HA -0.206 4.345 4.550 0.000 0.000 0.284 150 Y C -0.478 175.329 175.900 -0.155 0.000 1.179 150 Y CA 1.882 59.876 58.100 -0.177 0.000 1.179 150 Y CB -1.964 36.332 38.460 -0.272 0.000 0.973 150 Y HN 0.340 nan 8.280 nan 0.000 0.519 151 P HA -0.216 nan 4.420 nan 0.000 0.218 151 P C 2.014 179.169 177.300 -0.242 0.000 1.148 151 P CA 2.055 64.821 63.100 -0.556 0.000 0.822 151 P CB -0.170 31.177 31.700 -0.588 0.000 0.784 152 V N -1.098 118.714 119.914 -0.169 0.000 2.788 152 V HA -0.097 4.023 4.120 -0.000 0.000 0.251 152 V C 1.886 178.019 176.094 0.065 0.000 1.068 152 V CA 2.104 64.382 62.300 -0.037 0.000 1.090 152 V CB -1.289 30.523 31.823 -0.018 0.000 0.710 152 V HN 0.128 nan 8.190 nan 0.000 0.467 153 S N -0.461 115.258 115.700 0.032 0.000 2.481 153 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 153 S C 1.838 176.472 174.600 0.056 0.000 0.996 153 S CA 1.137 59.361 58.200 0.039 0.000 0.942 153 S CB -0.319 62.906 63.200 0.040 0.000 0.768 153 S HN 0.763 nan 8.310 nan 0.000 0.520 154 Q N 1.352 121.188 119.800 0.061 0.000 2.062 154 Q HA 0.100 4.440 4.340 -0.000 0.000 0.196 154 Q C 2.667 178.708 176.000 0.069 0.000 0.967 154 Q CA 1.226 57.072 55.803 0.071 0.000 0.832 154 Q CB -0.521 28.246 28.738 0.048 0.000 0.899 154 Q HN 0.684 nan 8.270 nan 0.000 0.442 155 A N 1.596 124.454 122.820 0.064 0.000 1.908 155 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 155 A C 2.356 180.092 177.584 0.253 0.000 1.181 155 A CA 1.839 53.938 52.037 0.102 0.000 0.627 155 A CB -0.843 18.171 19.000 0.023 0.000 0.818 155 A HN 0.403 nan 8.150 nan 0.000 0.445 156 A N -0.068 122.910 122.820 0.264 0.000 1.978 156 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 156 A C 1.751 179.265 177.584 -0.117 0.000 1.170 156 A CA 1.937 53.982 52.037 0.013 0.000 0.636 156 A CB -0.522 18.400 19.000 -0.129 0.000 0.810 156 A HN 0.549 nan 8.150 nan 0.000 0.448 157 D N 0.104 120.478 120.400 -0.043 0.000 2.085 157 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 157 D C 1.960 178.261 176.300 0.002 0.000 0.981 157 D CA 1.262 55.221 54.000 -0.070 0.000 0.834 157 D CB -0.493 40.394 40.800 0.146 0.000 0.992 157 D HN 0.500 nan 8.370 nan 0.000 0.457 158 I N 1.684 122.311 120.570 0.094 0.000 2.145 158 I HA -0.315 3.855 4.170 -0.000 0.000 0.244 158 I C 2.567 178.707 176.117 0.038 0.000 1.075 158 I CA 1.410 62.767 61.300 0.095 0.000 1.332 158 I CB -0.304 37.735 38.000 0.064 0.000 1.033 158 I HN -0.067 nan 8.210 nan 0.000 0.410 159 A N 0.534 123.373 122.820 0.031 0.000 1.898 159 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 159 A C 2.489 180.001 177.584 -0.119 0.000 1.181 159 A CA 1.725 53.765 52.037 0.005 0.000 0.620 159 A CB -0.790 18.315 19.000 0.175 0.000 0.819 159 A HN 0.443 nan 8.150 nan 0.000 0.442 160 A N -1.811 120.857 122.820 -0.253 0.000 2.066 160 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 160 A C 1.720 179.099 177.584 -0.341 0.000 1.157 160 A CA 0.828 52.640 52.037 -0.374 0.000 0.670 160 A CB -0.610 18.055 19.000 -0.558 0.000 0.804 160 A HN 0.528 nan 8.150 nan 0.000 0.453 161 F N -0.724 119.147 119.950 -0.132 0.000 2.765 161 F HA 0.289 4.816 4.527 -0.000 0.000 0.302 161 F C 1.736 177.364 175.800 -0.287 0.000 1.111 161 F CA 0.383 58.243 58.000 -0.233 0.000 1.359 161 F CB 0.355 39.208 39.000 -0.245 0.000 1.097 161 F HN 0.357 nan 8.300 nan 0.000 0.577 162 G N 1.702 110.479 108.800 -0.038 0.000 2.246 162 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.273 162 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.273 162 G C 0.072 174.925 174.900 -0.079 0.000 1.055 162 G CA -0.014 45.045 45.100 -0.068 0.000 0.851 162 G HN 0.570 nan 8.290 nan 0.000 0.500 163 A N -0.086 122.707 122.820 -0.046 0.000 2.409 163 A HA 0.725 5.045 4.320 -0.000 0.000 0.267 163 A C 1.464 179.031 177.584 -0.029 0.000 1.127 163 A CA 1.075 53.085 52.037 -0.045 0.000 0.795 163 A CB 0.419 19.417 19.000 -0.003 0.000 1.061 163 A HN 1.459 nan 8.150 nan 0.000 0.502 164 T N 0.823 115.358 114.554 -0.032 0.000 2.990 164 T HA 0.323 4.673 4.350 -0.000 0.000 0.249 164 T C 0.402 175.093 174.700 -0.014 0.000 1.039 164 T CA 0.138 62.225 62.100 -0.022 0.000 1.036 164 T CB -0.021 68.833 68.868 -0.022 0.000 0.994 164 T HN 0.447 nan 8.240 nan 0.000 0.489 165 L N 1.748 122.964 121.223 -0.012 0.000 2.408 165 L HA 0.727 5.067 4.340 -0.000 0.000 0.268 165 L C -1.946 174.923 176.870 -0.002 0.000 0.986 165 L CA -1.052 53.784 54.840 -0.007 0.000 0.820 165 L CB 2.354 44.410 42.059 -0.006 0.000 1.303 165 L HN -0.027 nan 8.230 nan 0.000 0.411 166 V N 4.984 124.898 119.914 0.001 0.000 2.569 166 V HA 0.358 4.478 4.120 -0.000 0.000 0.301 166 V C -2.316 173.781 176.094 0.006 0.000 1.044 166 V CA -1.517 60.787 62.300 0.007 0.000 0.874 166 V CB 2.070 33.901 31.823 0.012 0.000 1.002 166 V HN 0.670 nan 8.190 nan 0.000 0.424 167 P HA 0.236 nan 4.420 nan 0.000 0.267 167 P C -0.914 176.393 177.300 0.012 0.000 1.200 167 P CA 0.321 63.425 63.100 0.005 0.000 0.772 167 P CB 0.957 32.658 31.700 0.003 0.000 0.855 168 V N 2.256 122.176 119.914 0.010 0.000 3.077 168 V HA 0.762 4.882 4.120 -0.000 0.000 0.299 168 V C -0.176 175.926 176.094 0.014 0.000 1.276 168 V CA -0.337 61.972 62.300 0.015 0.000 0.993 168 V CB 2.065 33.894 31.823 0.010 0.000 1.076 168 V HN 0.668 nan 8.190 nan 0.000 0.434 169 G N 2.405 111.218 108.800 0.021 0.000 2.568 169 G HA2 0.398 4.358 3.960 -0.000 0.000 0.293 169 G HA3 0.398 4.358 3.960 -0.000 0.000 0.293 169 G C 0.056 174.968 174.900 0.019 0.000 1.347 169 G CA 0.210 45.323 45.100 0.020 0.000 1.039 169 G HN 0.714 nan 8.290 nan 0.000 0.523 170 D N -0.275 120.137 120.400 0.020 0.000 2.149 170 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 170 D C 1.917 178.231 176.300 0.023 0.000 0.972 170 D CA 1.084 55.096 54.000 0.019 0.000 0.835 170 D CB 0.071 40.883 40.800 0.020 0.000 0.966 170 D HN 0.532 nan 8.370 nan 0.000 0.476 171 D N 0.009 120.428 120.400 0.032 0.000 2.324 171 D HA -0.075 4.565 4.640 -0.000 0.000 0.235 171 D C 1.019 177.340 176.300 0.034 0.000 1.095 171 D CA 0.283 54.306 54.000 0.038 0.000 0.871 171 D CB 0.114 40.947 40.800 0.055 0.000 0.906 171 D HN 0.256 nan 8.370 nan 0.000 0.522 172 Q N 0.048 119.863 119.800 0.025 0.000 2.353 172 Q HA 0.181 4.521 4.340 -0.000 0.000 0.240 172 Q C 2.516 178.513 176.000 -0.006 0.000 0.868 172 Q CA -0.166 55.646 55.803 0.015 0.000 0.944 172 Q CB 0.367 29.122 28.738 0.028 0.000 1.104 172 Q HN 0.297 nan 8.270 nan 0.000 0.531 173 L N 2.396 123.618 121.223 -0.002 0.000 1.978 173 L HA -0.180 4.160 4.340 -0.000 0.000 0.218 173 L C -0.370 176.487 176.870 -0.021 0.000 1.075 173 L CA 1.869 56.704 54.840 -0.008 0.000 0.767 173 L CB -1.971 40.088 42.059 -0.001 0.000 0.890 173 L HN 0.148 nan 8.230 nan 0.000 0.434 174 P HA -0.236 nan 4.420 nan 0.000 0.224 174 P C 1.433 178.682 177.300 -0.085 0.000 1.142 174 P CA 1.674 64.753 63.100 -0.034 0.000 0.778 174 P CB -0.030 31.657 31.700 -0.022 0.000 0.764 175 M N -0.996 118.550 119.600 -0.091 0.000 2.738 175 M HA 0.033 4.513 4.480 -0.000 0.000 0.256 175 M C 1.763 178.000 176.300 -0.105 0.000 1.253 175 M CA 0.777 55.994 55.300 -0.139 0.000 1.223 175 M CB -1.108 31.404 32.600 -0.146 0.000 1.263 175 M HN -0.155 nan 8.290 nan 0.000 0.521 176 L N 1.295 122.481 121.223 -0.062 0.000 2.450 176 L HA -0.114 4.226 4.340 -0.000 0.000 0.224 176 L C 1.753 178.593 176.870 -0.050 0.000 1.149 176 L CA 1.665 56.478 54.840 -0.044 0.000 0.816 176 L CB -0.754 41.292 42.059 -0.021 0.000 0.932 176 L HN 0.521 nan 8.230 nan 0.000 0.449 177 E N -1.098 119.069 120.200 -0.055 0.000 2.276 177 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 177 E C 1.853 178.415 176.600 -0.064 0.000 0.983 177 E CA 0.169 56.543 56.400 -0.042 0.000 0.861 177 E CB 0.366 30.054 29.700 -0.019 0.000 0.817 177 E HN 0.540 nan 8.360 nan 0.000 0.485 178 Q N -0.153 119.577 119.800 -0.118 0.000 2.245 178 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 178 Q C 1.683 177.573 176.000 -0.184 0.000 0.955 178 Q CA 1.318 57.003 55.803 -0.196 0.000 0.870 178 Q CB 0.275 28.828 28.738 -0.309 0.000 0.945 178 Q HN 0.109 nan 8.270 nan 0.000 0.461 179 T N 0.315 114.780 114.554 -0.148 0.000 2.643 179 T HA -0.117 4.233 4.350 -0.000 0.000 0.264 179 T C 1.641 176.259 174.700 -0.137 0.000 1.045 179 T CA 1.222 63.236 62.100 -0.143 0.000 1.155 179 T CB -0.163 68.655 68.868 -0.082 0.000 0.863 179 T HN 0.296 nan 8.240 nan 0.000 0.420 180 R N 0.575 121.022 120.500 -0.089 0.000 2.117 180 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 180 R C 2.531 178.784 176.300 -0.078 0.000 1.143 180 R CA 1.723 57.782 56.100 -0.069 0.000 0.968 180 R CB -0.239 30.035 30.300 -0.042 0.000 0.863 180 R HN 0.454 nan 8.270 nan 0.000 0.444 181 E N 1.078 121.229 120.200 -0.081 0.000 2.007 181 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 181 E C 1.785 178.318 176.600 -0.112 0.000 0.999 181 E CA 1.471 57.832 56.400 -0.065 0.000 0.811 181 E CB -0.297 29.388 29.700 -0.026 0.000 0.762 181 E HN 0.262 nan 8.360 nan 0.000 0.450 182 I N 0.155 120.605 120.570 -0.200 0.000 2.248 182 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 182 I C 2.253 178.186 176.117 -0.307 0.000 1.107 182 I CA 0.859 61.971 61.300 -0.314 0.000 1.373 182 I CB -0.206 37.454 38.000 -0.567 0.000 1.055 182 I HN 0.109 nan 8.210 nan 0.000 0.418 183 V N 0.546 120.307 119.914 -0.255 0.000 2.295 183 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 183 V C 2.542 178.633 176.094 -0.006 0.000 1.049 183 V CA 1.840 64.061 62.300 -0.131 0.000 1.024 183 V CB -0.661 31.107 31.823 -0.092 0.000 0.648 183 V HN 0.344 nan 8.190 nan 0.000 0.447 184 R N -0.034 120.449 120.500 -0.029 0.000 2.081 184 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 184 R C 2.456 178.755 176.300 -0.001 0.000 1.131 184 R CA 1.696 57.792 56.100 -0.006 0.000 0.960 184 R CB -0.443 29.844 30.300 -0.022 0.000 0.856 184 R HN 0.422 nan 8.270 nan 0.000 0.436 185 R N -0.025 120.461 120.500 -0.023 0.000 2.092 185 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 185 R C 1.756 178.031 176.300 -0.042 0.000 1.119 185 R CA 1.481 57.552 56.100 -0.049 0.000 0.970 185 R CB -0.734 29.531 30.300 -0.059 0.000 0.864 185 R HN 0.230 nan 8.270 nan 0.000 0.440 186 F N 1.193 121.092 119.950 -0.085 0.000 2.128 186 F HA -0.022 4.504 4.527 -0.000 0.000 0.295 186 F C 1.600 177.414 175.800 0.024 0.000 1.100 186 F CA 1.619 59.634 58.000 0.024 0.000 1.260 186 F CB -0.357 38.746 39.000 0.172 0.000 1.009 186 F HN 0.090 nan 8.300 nan 0.000 0.476 187 N N 0.717 119.631 118.700 0.357 0.000 2.223 187 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 187 N C 1.903 177.443 175.510 0.050 0.000 1.016 187 N CA 1.311 54.501 53.050 0.233 0.000 0.863 187 N CB -0.611 37.965 38.487 0.149 0.000 0.983 187 N HN 0.420 nan 8.380 nan 0.000 0.429 188 A N 0.396 123.199 122.820 -0.028 0.000 1.970 188 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 188 A C 2.169 179.635 177.584 -0.198 0.000 1.170 188 A CA 0.683 52.666 52.037 -0.090 0.000 0.645 188 A CB -0.293 18.657 19.000 -0.083 0.000 0.816 188 A HN 0.118 nan 8.150 nan 0.000 0.447 189 L N -1.940 119.052 121.223 -0.385 0.000 2.162 189 L HA 0.188 4.528 4.340 -0.000 0.000 0.205 189 L C -0.095 176.297 176.870 -0.796 0.000 1.086 189 L CA 1.211 55.621 54.840 -0.718 0.000 0.778 189 L CB -0.299 41.066 42.059 -1.156 0.000 0.928 189 L HN 0.486 nan 8.230 nan 0.000 0.446 190 Y N -2.160 117.960 120.300 -0.300 0.000 2.581 190 Y HA 0.637 5.187 4.550 -0.000 0.000 0.345 190 Y C 0.578 176.435 175.900 -0.071 0.000 1.036 190 Y CA -1.732 56.211 58.100 -0.261 0.000 1.042 190 Y CB 0.490 38.639 38.460 -0.519 0.000 1.289 190 Y HN -0.149 nan 8.280 nan 0.000 0.471 191 A N 2.197 125.112 122.820 0.157 0.000 2.591 191 A HA -0.037 4.283 4.320 -0.000 0.000 0.265 191 A C -2.430 175.275 177.584 0.201 0.000 0.946 191 A CA -0.501 51.619 52.037 0.138 0.000 0.928 191 A CB -0.784 18.285 19.000 0.116 0.000 0.816 191 A HN 0.476 nan 8.150 nan 0.000 0.466 192 P HA 0.089 nan 4.420 nan 0.000 0.238 192 P C 0.581 177.953 177.300 0.120 0.000 1.679 192 P CA 0.136 63.320 63.100 0.139 0.000 1.080 192 P CB 0.219 31.966 31.700 0.077 0.000 1.961 193 V N 1.691 121.698 119.914 0.156 0.000 3.354 193 V HA 0.094 4.214 4.120 -0.000 0.000 0.258 193 V C 0.701 176.805 176.094 0.017 0.000 1.159 193 V CA 0.535 62.881 62.300 0.076 0.000 1.125 193 V CB -0.171 31.696 31.823 0.073 0.000 0.774 193 V HN 0.130 nan 8.190 nan 0.000 0.464 194 L N 1.162 122.391 121.223 0.010 0.000 2.379 194 L HA 0.685 5.025 4.340 -0.000 0.000 0.269 194 L C 0.256 177.120 176.870 -0.009 0.000 1.084 194 L CA -0.034 54.781 54.840 -0.041 0.000 0.802 194 L CB 1.269 43.269 42.059 -0.098 0.000 1.175 194 L HN 0.187 nan 8.230 nan 0.000 0.448 195 A N 1.688 124.496 122.820 -0.021 0.000 2.312 195 A HA 0.372 4.692 4.320 -0.000 0.000 0.326 195 A C -0.372 177.202 177.584 -0.016 0.000 1.172 195 A CA -0.529 51.500 52.037 -0.014 0.000 0.821 195 A CB 0.790 19.779 19.000 -0.019 0.000 1.166 195 A HN 0.753 nan 8.150 nan 0.000 0.493 196 E N 2.591 122.783 120.200 -0.013 0.000 2.290 196 E HA 0.292 4.642 4.350 -0.000 0.000 0.277 196 E C -2.171 174.418 176.600 -0.017 0.000 1.035 196 E CA -1.571 54.819 56.400 -0.018 0.000 0.873 196 E CB 0.767 30.458 29.700 -0.014 0.000 1.029 196 E HN 0.477 nan 8.360 nan 0.000 0.419 197 P HA 0.174 nan 4.420 nan 0.000 0.292 197 P C -1.161 176.131 177.300 -0.014 0.000 1.283 197 P CA -0.304 62.787 63.100 -0.015 0.000 0.835 197 P CB 1.381 33.073 31.700 -0.012 0.000 1.017 198 Q N 1.156 120.950 119.800 -0.011 0.000 2.248 198 Q HA 0.710 5.050 4.340 -0.000 0.000 0.263 198 Q C -0.229 175.767 176.000 -0.007 0.000 1.007 198 Q CA -0.756 55.042 55.803 -0.009 0.000 0.877 198 Q CB 1.451 30.184 28.738 -0.008 0.000 1.315 198 Q HN 0.771 nan 8.270 nan 0.000 0.454 199 A N 0.669 123.486 122.820 -0.006 0.000 2.264 199 A HA 0.689 5.009 4.320 -0.000 0.000 0.304 199 A C -0.216 177.366 177.584 -0.003 0.000 1.100 199 A CA -0.461 51.573 52.037 -0.004 0.000 0.839 199 A CB 1.293 20.290 19.000 -0.004 0.000 1.121 199 A HN 0.709 nan 8.150 nan 0.000 0.496 200 Q N 1.296 121.095 119.800 -0.002 0.000 2.490 200 Q HA 0.373 4.713 4.340 -0.000 0.000 0.255 200 Q C -1.463 174.536 176.000 -0.002 0.000 0.997 200 Q CA -0.216 55.585 55.803 -0.003 0.000 0.709 200 Q CB 1.255 29.991 28.738 -0.004 0.000 1.255 200 Q HN 0.787 nan 8.270 nan 0.000 0.486 201 L N 1.046 122.268 121.223 -0.002 0.000 2.466 201 L HA 0.414 4.754 4.340 -0.000 0.000 0.257 201 L C -0.100 176.768 176.870 -0.003 0.000 1.189 201 L CA 0.041 54.880 54.840 -0.001 0.000 0.813 201 L CB 1.463 43.522 42.059 -0.000 0.000 1.118 201 L HN 0.459 nan 8.230 nan 0.000 0.471 202 S N 2.046 117.745 115.700 -0.002 0.000 2.721 202 S HA 0.312 4.782 4.470 -0.000 0.000 0.264 202 S C 0.506 175.106 174.600 -0.001 0.000 1.161 202 S CA -0.730 57.467 58.200 -0.005 0.000 1.113 202 S CB 0.883 64.078 63.200 -0.009 0.000 1.079 202 S HN 0.641 nan 8.310 nan 0.000 0.479 203 R N 3.135 123.634 120.500 -0.001 0.000 2.066 203 R HA 0.116 4.456 4.340 -0.000 0.000 0.232 203 R C 1.081 177.384 176.300 0.005 0.000 1.131 203 R CA 1.774 57.876 56.100 0.004 0.000 0.955 203 R CB -0.675 29.627 30.300 0.004 0.000 0.851 203 R HN 0.738 nan 8.270 nan 0.000 0.432 204 V N 2.500 122.414 119.914 0.002 0.000 2.326 204 V HA 0.245 4.365 4.120 -0.000 0.000 0.254 204 V C -1.546 174.545 176.094 -0.005 0.000 1.022 204 V CA -0.905 61.397 62.300 0.004 0.000 1.074 204 V CB 1.065 32.893 31.823 0.008 0.000 1.305 204 V HN 0.110 nan 8.190 nan 0.000 0.506 205 P HA 0.141 nan 4.420 nan 0.000 0.214 205 P C 0.874 178.164 177.300 -0.016 0.000 1.144 205 P CA 0.833 63.920 63.100 -0.022 0.000 0.884 205 P CB 0.070 31.758 31.700 -0.019 0.000 0.784 206 R N 1.089 121.589 120.500 0.000 0.000 3.651 206 R HA -0.081 4.259 4.340 -0.000 0.000 0.201 206 R C 0.092 176.402 176.300 0.016 0.000 0.627 206 R CA 0.503 56.610 56.100 0.011 0.000 0.952 206 R CB -2.387 27.927 30.300 0.025 0.000 1.005 206 R HN 0.332 nan 8.270 nan 0.000 0.327 207 L N 5.899 127.128 121.223 0.010 0.000 2.334 207 L HA 0.606 4.946 4.340 -0.000 0.000 0.277 207 L C -1.209 175.708 176.870 0.078 0.000 1.075 207 L CA -1.804 53.048 54.840 0.019 0.000 0.804 207 L CB 1.609 43.654 42.059 -0.024 0.000 1.174 207 L HN 0.743 nan 8.230 nan 0.000 0.438 208 P HA 0.209 nan 4.420 nan 0.000 0.285 208 P C -0.743 176.699 177.300 0.237 0.000 1.282 208 P CA -0.432 62.800 63.100 0.220 0.000 0.778 208 P CB 0.311 32.213 31.700 0.337 0.000 1.222 209 G N -0.908 108.006 108.800 0.190 0.000 2.416 209 G HA2 0.392 4.352 3.960 -0.000 0.000 0.329 209 G HA3 0.392 4.352 3.960 -0.000 0.000 0.329 209 G C 0.976 175.951 174.900 0.124 0.000 1.173 209 G CA -0.778 44.399 45.100 0.127 0.000 0.929 209 G HN 0.425 nan 8.290 nan 0.000 0.475 210 L N 0.503 121.782 121.223 0.095 0.000 2.064 210 L HA -0.126 4.214 4.340 -0.000 0.000 0.216 210 L C 0.981 177.825 176.870 -0.043 0.000 1.077 210 L CA 1.276 56.090 54.840 -0.043 0.000 0.766 210 L CB 0.088 42.132 42.059 -0.026 0.000 0.890 210 L HN 0.396 nan 8.230 nan 0.000 0.435 211 D N -0.847 119.531 120.400 -0.037 0.000 2.895 211 D HA 0.237 4.877 4.640 -0.000 0.000 0.258 211 D C 1.300 177.429 176.300 -0.284 0.000 1.311 211 D CA 0.760 54.697 54.000 -0.107 0.000 0.843 211 D CB 0.582 41.312 40.800 -0.117 0.000 1.055 211 D HN 0.345 nan 8.370 nan 0.000 0.486 212 G N 0.553 109.271 108.800 -0.138 0.000 2.674 212 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.236 212 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.236 212 G C 0.912 175.752 174.900 -0.100 0.000 1.178 212 G CA 0.725 45.739 45.100 -0.143 0.000 0.721 212 G HN 0.763 nan 8.290 nan 0.000 0.515 213 Q N 0.235 119.951 119.800 -0.140 0.000 2.748 213 Q HA 0.433 4.773 4.340 -0.000 0.000 0.385 213 Q C 2.175 178.156 176.000 -0.032 0.000 1.156 213 Q CA 1.878 57.631 55.803 -0.084 0.000 1.143 213 Q CB -0.617 28.076 28.738 -0.075 0.000 1.138 213 Q HN 2.376 nan 8.270 nan 0.000 0.445 214 A N 2.572 125.379 122.820 -0.021 0.000 1.984 214 A HA -0.243 4.077 4.320 -0.000 0.000 0.224 214 A C 1.278 178.870 177.584 0.014 0.000 1.256 214 A CA 2.585 54.623 52.037 0.003 0.000 0.679 214 A CB -0.162 18.840 19.000 0.003 0.000 0.829 214 A HN 0.891 nan 8.150 nan 0.000 0.483 215 K N -4.125 116.276 120.400 0.002 0.000 1.850 215 K HA 0.743 5.063 4.320 -0.000 0.000 0.251 215 K C -0.521 176.063 176.600 -0.027 0.000 0.971 215 K CA -0.503 55.783 56.287 -0.002 0.000 0.853 215 K CB 0.852 33.349 32.500 -0.005 0.000 1.870 215 K HN 0.148 nan 8.250 nan 0.000 0.704 216 M N 1.662 121.203 119.600 -0.099 0.000 1.962 216 M HA 0.330 4.810 4.480 -0.000 0.000 0.227 216 M C -1.659 174.447 176.300 -0.324 0.000 0.890 216 M CA -0.064 55.105 55.300 -0.219 0.000 0.843 216 M CB 1.294 33.699 32.600 -0.324 0.000 1.894 216 M HN 0.411 nan 8.290 nan 0.000 0.359 217 S N 1.966 117.578 115.700 -0.148 0.000 2.489 217 S HA 0.383 4.853 4.470 -0.000 0.000 0.291 217 S C 1.006 175.574 174.600 -0.053 0.000 1.151 217 S CA -0.817 57.335 58.200 -0.080 0.000 1.082 217 S CB 1.684 64.870 63.200 -0.022 0.000 1.019 217 S HN 0.551 nan 8.310 nan 0.000 0.492 218 K N 1.804 122.204 120.400 -0.000 0.000 2.218 218 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 218 K C 2.147 178.750 176.600 0.005 0.000 1.046 218 K CA 1.577 57.877 56.287 0.021 0.000 0.933 218 K CB -0.591 31.945 32.500 0.060 0.000 0.728 218 K HN 0.751 nan 8.250 nan 0.000 0.454 219 S N 0.027 115.727 115.700 -0.000 0.000 2.436 219 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 219 S C 1.823 176.413 174.600 -0.016 0.000 1.014 219 S CA 0.323 58.518 58.200 -0.009 0.000 0.950 219 S CB -0.142 63.052 63.200 -0.010 0.000 0.784 219 S HN 0.192 nan 8.310 nan 0.000 0.504 220 L N 1.269 122.479 121.223 -0.022 0.000 2.611 220 L HA 0.333 4.673 4.340 -0.000 0.000 0.229 220 L C 1.764 178.620 176.870 -0.024 0.000 1.137 220 L CA 0.271 55.096 54.840 -0.025 0.000 0.901 220 L CB -0.386 41.655 42.059 -0.031 0.000 1.098 220 L HN 0.569 nan 8.230 nan 0.000 0.456 221 G N 0.994 109.783 108.800 -0.019 0.000 2.200 221 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.268 221 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.268 221 G C 0.440 175.330 174.900 -0.017 0.000 0.986 221 G CA 0.838 45.929 45.100 -0.014 0.000 0.677 221 G HN 0.537 nan 8.290 nan 0.000 0.532 222 N N 0.176 118.860 118.700 -0.027 0.000 3.025 222 N HA 0.608 5.348 4.740 -0.000 0.000 0.315 222 N C 0.087 175.575 175.510 -0.038 0.000 1.511 222 N CA 0.781 53.815 53.050 -0.027 0.000 1.097 222 N CB 0.022 38.488 38.487 -0.034 0.000 1.395 222 N HN 0.954 nan 8.380 nan 0.000 0.511 223 A N 0.630 123.431 122.820 -0.032 0.000 2.610 223 A HA 0.666 4.986 4.320 -0.000 0.000 0.291 223 A C -1.606 175.982 177.584 0.007 0.000 1.086 223 A CA -0.816 51.186 52.037 -0.057 0.000 0.677 223 A CB 0.945 19.864 19.000 -0.135 0.000 1.278 223 A HN 0.393 nan 8.150 nan 0.000 0.414 224 I N 0.341 120.936 120.570 0.041 0.000 2.534 224 I HA 0.738 4.908 4.170 -0.000 0.000 0.286 224 I C -0.174 176.010 176.117 0.112 0.000 1.094 224 I CA -0.535 60.804 61.300 0.066 0.000 1.055 224 I CB 1.345 39.386 38.000 0.067 0.000 1.225 224 I HN 1.044 nan 8.210 nan 0.000 0.435 225 A N 5.728 128.610 122.820 0.103 0.000 2.286 225 A HA 0.555 4.875 4.320 -0.000 0.000 0.286 225 A C 0.476 178.109 177.584 0.081 0.000 1.097 225 A CA -0.581 51.532 52.037 0.125 0.000 0.821 225 A CB 0.750 19.810 19.000 0.100 0.000 1.076 225 A HN 0.873 nan 8.150 nan 0.000 0.490 226 L N 1.341 122.611 121.223 0.079 0.000 2.633 226 L HA 0.072 4.412 4.340 -0.000 0.000 0.235 226 L C 1.888 178.781 176.870 0.037 0.000 1.163 226 L CA 1.686 56.559 54.840 0.055 0.000 0.859 226 L CB -0.448 41.644 42.059 0.056 0.000 0.973 226 L HN 0.823 nan 8.230 nan 0.000 0.451 227 G N -2.268 106.554 108.800 0.036 0.000 3.453 227 G HA2 0.094 4.054 3.960 -0.000 0.000 0.263 227 G HA3 0.094 4.054 3.960 -0.000 0.000 0.263 227 G C 0.089 175.003 174.900 0.022 0.000 1.060 227 G CA -0.351 44.765 45.100 0.026 0.000 0.793 227 G HN 0.165 nan 8.290 nan 0.000 0.532 228 D N 0.864 121.277 120.400 0.022 0.000 2.387 228 D HA 0.354 4.994 4.640 -0.000 0.000 0.251 228 D C 0.690 176.996 176.300 0.010 0.000 1.141 228 D CA -0.107 53.902 54.000 0.016 0.000 0.987 228 D CB 1.503 42.313 40.800 0.017 0.000 1.116 228 D HN 0.176 nan 8.370 nan 0.000 0.491 229 S N -0.912 114.792 115.700 0.007 0.000 2.584 229 S HA 0.433 4.903 4.470 -0.000 0.000 0.273 229 S C 1.143 175.743 174.600 -0.000 0.000 1.311 229 S CA -0.291 57.911 58.200 0.003 0.000 1.034 229 S CB 1.616 64.818 63.200 0.003 0.000 0.939 229 S HN 0.496 nan 8.310 nan 0.000 0.513 230 A N 1.836 124.655 122.820 -0.001 0.000 1.892 230 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 230 A C 1.875 179.456 177.584 -0.006 0.000 1.188 230 A CA 2.187 54.221 52.037 -0.005 0.000 0.631 230 A CB -1.231 17.767 19.000 -0.003 0.000 0.822 230 A HN 0.943 nan 8.150 nan 0.000 0.447 231 D N -0.989 119.409 120.400 -0.003 0.000 2.149 231 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 231 D C 1.835 178.133 176.300 -0.004 0.000 0.972 231 D CA 0.978 54.976 54.000 -0.003 0.000 0.835 231 D CB -0.152 40.647 40.800 -0.001 0.000 0.966 231 D HN 0.323 nan 8.370 nan 0.000 0.476 232 E N -0.265 119.933 120.200 -0.002 0.000 2.338 232 E HA -0.048 4.302 4.350 -0.000 0.000 0.197 232 E C 2.072 178.669 176.600 -0.004 0.000 1.007 232 E CA 0.146 56.545 56.400 -0.002 0.000 0.849 232 E CB 0.294 29.994 29.700 0.001 0.000 0.774 232 E HN 0.228 nan 8.360 nan 0.000 0.506 233 V N 0.495 120.404 119.914 -0.007 0.000 2.374 233 V HA -0.057 4.063 4.120 -0.000 0.000 0.241 233 V C 2.379 178.461 176.094 -0.019 0.000 1.034 233 V CA 1.295 63.587 62.300 -0.013 0.000 1.037 233 V CB -0.792 31.019 31.823 -0.019 0.000 0.682 233 V HN 0.195 nan 8.190 nan 0.000 0.463 234 A N 0.400 123.210 122.820 -0.018 0.000 1.884 234 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 234 A C 2.234 179.807 177.584 -0.018 0.000 1.197 234 A CA 2.413 54.440 52.037 -0.018 0.000 0.637 234 A CB -0.559 18.435 19.000 -0.011 0.000 0.827 234 A HN 0.415 nan 8.150 nan 0.000 0.450 235 R N -0.997 119.495 120.500 -0.013 0.000 2.307 235 R HA 0.068 4.408 4.340 -0.000 0.000 0.199 235 R C 1.861 178.153 176.300 -0.015 0.000 1.000 235 R CA 1.207 57.300 56.100 -0.011 0.000 1.023 235 R CB -0.203 30.093 30.300 -0.007 0.000 0.908 235 R HN 0.537 nan 8.270 nan 0.000 0.473 236 K N -0.563 119.826 120.400 -0.018 0.000 2.044 236 K HA 0.040 4.360 4.320 -0.000 0.000 0.204 236 K C 1.524 178.100 176.600 -0.039 0.000 1.049 236 K CA 1.045 57.320 56.287 -0.020 0.000 0.945 236 K CB -0.166 32.327 32.500 -0.011 0.000 0.724 236 K HN -0.075 nan 8.250 nan 0.000 0.440 237 V N 1.236 121.120 119.914 -0.049 0.000 2.216 237 V HA -0.305 3.815 4.120 -0.000 0.000 0.243 237 V C 2.321 178.374 176.094 -0.067 0.000 1.044 237 V CA 2.065 64.315 62.300 -0.084 0.000 0.995 237 V CB -0.515 31.264 31.823 -0.074 0.000 0.633 237 V HN 0.343 nan 8.190 nan 0.000 0.446 238 M N 0.514 120.090 119.600 -0.040 0.000 2.177 238 M HA -0.242 4.238 4.480 -0.000 0.000 0.248 238 M C 1.809 178.098 176.300 -0.018 0.000 1.091 238 M CA 2.297 57.583 55.300 -0.023 0.000 1.065 238 M CB -1.590 31.003 32.600 -0.012 0.000 1.345 238 M HN 0.545 nan 8.290 nan 0.000 0.397 239 G N -0.794 107.994 108.800 -0.021 0.000 3.371 239 G HA2 0.296 4.256 3.960 -0.000 0.000 0.248 239 G HA3 0.296 4.256 3.960 -0.000 0.000 0.248 239 G C 0.580 175.475 174.900 -0.008 0.000 1.161 239 G CA -0.279 44.816 45.100 -0.008 0.000 0.796 239 G HN 0.272 nan 8.290 nan 0.000 0.539 240 M N -0.145 119.434 119.600 -0.035 0.000 2.247 240 M HA 0.238 4.718 4.480 -0.000 0.000 0.326 240 M C -0.332 175.983 176.300 0.024 0.000 1.134 240 M CA -0.831 54.440 55.300 -0.049 0.000 1.136 240 M CB 1.261 33.760 32.600 -0.169 0.000 1.454 240 M HN 0.187 nan 8.290 nan 0.000 0.467 241 Y N 2.127 122.376 120.300 -0.085 0.000 2.616 241 Y HA 0.080 4.630 4.550 -0.000 0.000 0.350 241 Y C 0.997 176.892 175.900 -0.007 0.000 1.119 241 Y CA -0.171 57.907 58.100 -0.036 0.000 1.467 241 Y CB 0.086 38.528 38.460 -0.030 0.000 1.287 241 Y HN 0.789 nan 8.280 nan 0.000 0.504 242 T N 0.778 115.167 114.554 -0.274 0.000 3.127 242 T HA 0.035 4.385 4.350 -0.000 0.000 0.207 242 T C -0.049 174.387 174.700 -0.440 0.000 0.912 242 T CA 0.785 62.759 62.100 -0.211 0.000 2.256 242 T CB -0.091 68.790 68.868 0.023 0.000 1.591 242 T HN 0.605 nan 8.240 nan 0.000 0.397 243 D N 0.597 120.840 120.400 -0.263 0.000 2.927 243 D HA 0.250 4.890 4.640 -0.000 0.000 0.219 243 D C -2.490 173.740 176.300 -0.116 0.000 1.248 243 D CA -1.679 52.173 54.000 -0.247 0.000 0.861 243 D CB 1.622 42.364 40.800 -0.096 0.000 1.677 243 D HN 0.227 nan 8.370 nan 0.000 0.511 244 P HA -0.059 nan 4.420 nan 0.000 0.220 244 P C 1.417 178.720 177.300 0.006 0.000 1.148 244 P CA 1.045 64.133 63.100 -0.019 0.000 0.803 244 P CB 0.066 31.774 31.700 0.013 0.000 0.782 245 G N -1.162 107.643 108.800 0.008 0.000 2.422 245 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 245 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 245 G C 0.697 175.637 174.900 0.066 0.000 1.140 245 G CA 0.210 45.322 45.100 0.021 0.000 0.775 245 G HN 0.388 nan 8.290 nan 0.000 0.545 246 H N 0.013 119.041 119.070 -0.070 0.000 2.668 246 H HA 0.295 4.851 4.556 -0.000 0.000 0.303 246 H C 0.405 175.700 175.328 -0.054 0.000 1.074 246 H CA -0.850 55.145 56.048 -0.088 0.000 1.406 246 H CB 1.368 31.069 29.762 -0.101 0.000 1.442 246 H HN 0.004 nan 8.280 nan 0.000 0.482 247 L N 4.503 125.644 121.223 -0.137 0.000 2.526 247 L HA 0.130 4.470 4.340 -0.000 0.000 0.210 247 L C 0.686 177.446 176.870 -0.183 0.000 1.048 247 L CA 0.799 55.567 54.840 -0.119 0.000 0.852 247 L CB 0.061 42.075 42.059 -0.076 0.000 1.128 247 L HN 0.601 nan 8.230 nan 0.000 0.482 248 R N -0.942 119.383 120.500 -0.293 0.000 2.808 248 R HA 0.614 4.954 4.340 -0.000 0.000 0.272 248 R C 0.494 176.530 176.300 -0.439 0.000 0.995 248 R CA -0.081 55.862 56.100 -0.261 0.000 0.917 248 R CB 0.616 30.826 30.300 -0.151 0.000 1.217 248 R HN -0.132 nan 8.270 nan 0.000 0.471 249 A N 1.035 123.689 122.820 -0.277 0.000 2.194 249 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 249 A C 1.871 179.378 177.584 -0.129 0.000 1.162 249 A CA 2.046 53.966 52.037 -0.195 0.000 0.674 249 A CB -0.658 18.312 19.000 -0.050 0.000 0.789 249 A HN 0.905 nan 8.150 nan 0.000 0.470 250 S N 0.163 115.779 115.700 -0.140 0.000 2.335 250 S HA -0.082 4.388 4.470 -0.000 0.000 0.217 250 S C 0.550 175.136 174.600 -0.024 0.000 1.032 250 S CA 0.480 58.642 58.200 -0.063 0.000 0.985 250 S CB -0.790 62.374 63.200 -0.060 0.000 0.896 250 S HN 0.477 nan 8.310 nan 0.000 0.445 251 D N 4.448 124.812 120.400 -0.059 0.000 2.515 251 D HA 0.134 4.774 4.640 -0.000 0.000 0.230 251 D C -2.424 173.965 176.300 0.148 0.000 1.181 251 D CA -0.240 53.783 54.000 0.039 0.000 0.875 251 D CB 0.146 40.974 40.800 0.047 0.000 1.213 251 D HN 0.297 nan 8.370 nan 0.000 0.478 252 P HA 0.178 nan 4.420 nan 0.000 0.281 252 P C -0.237 176.864 177.300 -0.332 0.000 1.286 252 P CA -0.437 62.591 63.100 -0.121 0.000 0.772 252 P CB 0.929 32.587 31.700 -0.069 0.000 0.862 253 G N 4.084 112.403 108.800 -0.801 0.000 2.412 253 G HA2 0.599 4.559 3.960 -0.000 0.000 0.318 253 G HA3 0.599 4.559 3.960 -0.000 0.000 0.318 253 G C -0.436 174.272 174.900 -0.320 0.000 1.146 253 G CA -0.880 43.543 45.100 -1.128 0.000 0.882 253 G HN 0.537 nan 8.290 nan 0.000 0.501 254 R N 0.836 121.264 120.500 -0.120 0.000 2.393 254 R HA 0.480 4.820 4.340 -0.000 0.000 0.310 254 R C 0.381 176.511 176.300 -0.283 0.000 0.968 254 R CA -0.814 55.211 56.100 -0.125 0.000 0.867 254 R CB 1.688 31.924 30.300 -0.108 0.000 1.124 254 R HN 0.163 nan 8.270 nan 0.000 0.450 255 V N 0.932 120.515 119.914 -0.552 0.000 2.469 255 V HA -0.198 3.922 4.120 -0.000 0.000 0.251 255 V C 0.213 176.071 176.094 -0.394 0.000 1.064 255 V CA 1.525 63.256 62.300 -0.948 0.000 1.066 255 V CB -0.899 30.553 31.823 -0.618 0.000 0.667 255 V HN 0.776 nan 8.190 nan 0.000 0.461 256 E N 0.607 120.684 120.200 -0.204 0.000 2.614 256 E HA 0.333 4.683 4.350 -0.000 0.000 0.245 256 E C 1.246 177.826 176.600 -0.033 0.000 1.039 256 E CA 1.044 57.396 56.400 -0.080 0.000 0.948 256 E CB -0.479 29.190 29.700 -0.051 0.000 0.937 256 E HN 0.389 nan 8.360 nan 0.000 0.498 257 G N 3.909 112.723 108.800 0.024 0.000 2.417 257 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.233 257 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.233 257 G C 0.617 175.588 174.900 0.118 0.000 1.103 257 G CA 0.001 45.153 45.100 0.088 0.000 0.647 257 G HN 0.600 nan 8.290 nan 0.000 0.512 258 N N 2.963 121.691 118.700 0.047 0.000 2.360 258 N HA 0.066 4.806 4.740 -0.000 0.000 0.292 258 N C -0.086 175.522 175.510 0.164 0.000 1.330 258 N CA -0.060 53.034 53.050 0.073 0.000 1.009 258 N CB 0.811 39.319 38.487 0.035 0.000 1.419 258 N HN 0.328 nan 8.380 nan 0.000 0.487 259 P HA -0.217 nan 4.420 nan 0.000 0.218 259 P C 1.384 178.704 177.300 0.033 0.000 1.152 259 P CA 1.107 64.270 63.100 0.106 0.000 0.857 259 P CB 0.182 31.848 31.700 -0.056 0.000 0.787 260 V N -1.659 118.221 119.914 -0.058 0.000 2.469 260 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 260 V C 2.447 178.518 176.094 -0.039 0.000 1.064 260 V CA 1.807 64.040 62.300 -0.113 0.000 1.066 260 V CB -1.535 30.193 31.823 -0.160 0.000 0.667 260 V HN -0.051 nan 8.190 nan 0.000 0.461 261 F N 0.376 120.308 119.950 -0.030 0.000 2.059 261 F HA -0.119 4.408 4.527 -0.000 0.000 0.289 261 F C 2.891 178.752 175.800 0.102 0.000 1.128 261 F CA 1.981 59.977 58.000 -0.008 0.000 1.181 261 F CB -1.077 37.874 39.000 -0.082 0.000 1.012 261 F HN 0.023 nan 8.300 nan 0.000 0.473 262 T N -0.315 114.442 114.554 0.338 0.000 2.802 262 T HA -0.270 4.080 4.350 -0.000 0.000 0.269 262 T C 1.809 176.698 174.700 0.315 0.000 1.062 262 T CA 1.674 63.939 62.100 0.274 0.000 1.133 262 T CB -0.601 68.419 68.868 0.253 0.000 0.852 262 T HN 0.195 nan 8.240 nan 0.000 0.485 263 F N -0.347 119.682 119.950 0.131 0.000 2.118 263 F HA 0.141 4.668 4.527 -0.000 0.000 0.293 263 F C 2.072 177.987 175.800 0.192 0.000 1.102 263 F CA 0.458 58.567 58.000 0.182 0.000 1.247 263 F CB -0.243 38.798 39.000 0.067 0.000 1.017 263 F HN 0.132 nan 8.300 nan 0.000 0.475 264 L N 0.974 122.343 121.223 0.243 0.000 2.012 264 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 264 L C 2.240 179.164 176.870 0.090 0.000 1.073 264 L CA 2.136 57.024 54.840 0.080 0.000 0.748 264 L CB -0.922 41.073 42.059 -0.106 0.000 0.891 264 L HN 0.285 nan 8.230 nan 0.000 0.431 265 D N -1.247 119.211 120.400 0.097 0.000 2.371 265 D HA -0.089 4.551 4.640 -0.000 0.000 0.221 265 D C 1.522 177.834 176.300 0.020 0.000 0.986 265 D CA 1.047 55.087 54.000 0.068 0.000 0.899 265 D CB 0.078 40.931 40.800 0.089 0.000 0.902 265 D HN 0.419 nan 8.370 nan 0.000 0.530 266 A N -1.197 121.628 122.820 0.009 0.000 2.229 266 A HA 0.308 4.628 4.320 -0.000 0.000 0.211 266 A C 1.345 178.682 177.584 -0.412 0.000 1.193 266 A CA -0.198 51.724 52.037 -0.191 0.000 0.879 266 A CB -0.094 18.753 19.000 -0.255 0.000 0.911 266 A HN 0.148 nan 8.150 nan 0.000 0.492 267 F N 0.844 120.759 119.950 -0.059 0.000 2.514 267 F HA 0.119 4.646 4.527 0.000 0.000 0.281 267 F C 1.009 176.778 175.800 -0.051 0.000 1.060 267 F CA -0.059 57.904 58.000 -0.062 0.000 1.397 267 F CB 0.161 39.117 39.000 -0.073 0.000 1.129 267 F HN 0.216 nan 8.300 nan 0.000 0.620 268 D N 2.816 123.281 120.400 0.109 0.000 2.382 268 D HA -0.011 4.629 4.640 -0.000 0.000 0.240 268 D C -1.757 174.561 176.300 0.031 0.000 1.146 268 D CA -1.102 52.925 54.000 0.044 0.000 0.897 268 D CB 0.961 41.772 40.800 0.019 0.000 1.197 268 D HN 0.070 nan 8.370 nan 0.000 0.432 269 P HA -0.116 nan 4.420 nan 0.000 0.208 269 P C -0.070 177.240 177.300 0.018 0.000 1.200 269 P CA 0.843 63.955 63.100 0.019 0.000 0.924 269 P CB -0.289 31.425 31.700 0.024 0.000 0.774 270 D N 0.453 120.871 120.400 0.030 0.000 2.348 270 D HA 0.079 4.719 4.640 -0.000 0.000 0.253 270 D C -1.728 174.593 176.300 0.034 0.000 1.161 270 D CA -2.418 51.599 54.000 0.028 0.000 0.876 270 D CB 0.034 40.852 40.800 0.030 0.000 1.160 270 D HN 0.190 nan 8.370 nan 0.000 0.459 271 P HA -0.115 nan 4.420 nan 0.000 0.226 271 P C 1.047 178.372 177.300 0.043 0.000 1.153 271 P CA 0.694 63.815 63.100 0.035 0.000 0.777 271 P CB 0.233 31.949 31.700 0.027 0.000 0.794 272 A N 1.265 124.107 122.820 0.037 0.000 1.877 272 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 272 A C 2.527 180.136 177.584 0.042 0.000 1.186 272 A CA 1.563 53.622 52.037 0.037 0.000 0.620 272 A CB -1.306 17.711 19.000 0.028 0.000 0.822 272 A HN 0.096 nan 8.150 nan 0.000 0.443 273 R N -0.317 120.209 120.500 0.045 0.000 2.148 273 R HA -0.050 4.290 4.340 -0.000 0.000 0.227 273 R C 1.727 178.062 176.300 0.058 0.000 1.103 273 R CA 1.434 57.561 56.100 0.046 0.000 0.983 273 R CB -0.284 30.051 30.300 0.057 0.000 0.874 273 R HN 0.337 nan 8.270 nan 0.000 0.451 274 V N 0.678 120.633 119.914 0.067 0.000 2.255 274 V HA -0.192 3.928 4.120 -0.000 0.000 0.243 274 V C 2.120 178.271 176.094 0.094 0.000 1.038 274 V CA 1.832 64.173 62.300 0.070 0.000 1.008 274 V CB -0.568 31.297 31.823 0.070 0.000 0.645 274 V HN 0.312 nan 8.190 nan 0.000 0.449 275 Q N 0.144 119.998 119.800 0.091 0.000 2.541 275 Q HA 0.061 4.401 4.340 -0.000 0.000 0.215 275 Q C 1.677 177.734 176.000 0.094 0.000 0.977 275 Q CA 1.054 56.918 55.803 0.102 0.000 0.934 275 Q CB -0.256 28.526 28.738 0.074 0.000 0.988 275 Q HN 0.643 nan 8.270 nan 0.000 0.521 276 A N -0.355 122.513 122.820 0.080 0.000 1.844 276 A HA -0.031 4.289 4.320 -0.000 0.000 0.212 276 A C 1.618 179.256 177.584 0.091 0.000 1.221 276 A CA 0.777 52.853 52.037 0.065 0.000 0.607 276 A CB -0.476 18.547 19.000 0.038 0.000 0.878 276 A HN 0.403 nan 8.150 nan 0.000 0.451 277 L N 0.314 121.589 121.223 0.088 0.000 2.079 277 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 277 L C 2.215 179.254 176.870 0.280 0.000 1.081 277 L CA 1.907 56.819 54.840 0.120 0.000 0.752 277 L CB -1.327 40.735 42.059 0.006 0.000 0.896 277 L HN 0.473 nan 8.230 nan 0.000 0.433 278 K N -0.275 120.330 120.400 0.342 0.000 2.209 278 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 278 K C 1.374 178.110 176.600 0.227 0.000 1.048 278 K CA 1.127 57.663 56.287 0.415 0.000 0.940 278 K CB -0.005 32.675 32.500 0.299 0.000 0.729 278 K HN 0.357 nan 8.250 nan 0.000 0.451 279 D N 0.406 120.907 120.400 0.168 0.000 2.327 279 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 279 D C 1.619 177.986 176.300 0.111 0.000 0.989 279 D CA 0.807 54.871 54.000 0.108 0.000 0.873 279 D CB 0.272 41.118 40.800 0.077 0.000 0.955 279 D HN 0.242 nan 8.370 nan 0.000 0.515 280 Q N -0.914 118.975 119.800 0.148 0.000 2.376 280 Q HA -0.010 4.329 4.340 -0.000 0.000 0.206 280 Q C 1.445 177.559 176.000 0.189 0.000 0.921 280 Q CA 0.325 56.210 55.803 0.136 0.000 0.911 280 Q CB 0.229 29.040 28.738 0.121 0.000 1.032 280 Q HN 0.283 nan 8.270 nan 0.000 0.510 281 Y N 0.833 121.202 120.300 0.115 0.000 2.269 281 Y HA 0.022 4.572 4.550 -0.000 0.000 0.294 281 Y C 2.035 177.929 175.900 -0.010 0.000 1.120 281 Y CA 1.033 59.200 58.100 0.112 0.000 1.159 281 Y CB 0.348 38.992 38.460 0.306 0.000 1.024 281 Y HN -0.194 nan 8.280 nan 0.000 0.532 282 R N -0.023 120.532 120.500 0.092 0.000 2.323 282 R HA 0.106 4.446 4.340 -0.000 0.000 0.198 282 R C 1.477 177.755 176.300 -0.036 0.000 0.988 282 R CA 0.735 56.815 56.100 -0.034 0.000 1.041 282 R CB -0.078 30.224 30.300 0.004 0.000 0.926 282 R HN 0.441 nan 8.270 nan 0.000 0.476 283 A N -0.776 122.043 122.820 -0.002 0.000 2.265 283 A HA 0.543 4.863 4.320 -0.000 0.000 0.226 283 A C 0.526 178.112 177.584 0.003 0.000 1.937 283 A CA 0.623 52.664 52.037 0.006 0.000 0.771 283 A CB 0.123 19.141 19.000 0.030 0.000 1.421 283 A HN 0.290 nan 8.150 nan 0.000 0.570 284 G N -3.170 105.643 108.800 0.023 0.000 1.875 284 G HA2 0.550 4.510 3.960 -0.000 0.000 0.218 284 G HA3 0.550 4.510 3.960 -0.000 0.000 0.218 284 G C 0.225 175.144 174.900 0.033 0.000 1.648 284 G CA 0.485 45.602 45.100 0.028 0.000 0.941 284 G HN 1.899 nan 8.290 nan 0.000 0.689 285 G N 0.143 108.970 108.800 0.045 0.000 2.559 285 G HA2 0.071 4.031 3.960 -0.000 0.000 0.202 285 G HA3 0.071 4.031 3.960 -0.000 0.000 0.202 285 G C -0.076 174.863 174.900 0.066 0.000 0.992 285 G CA 0.143 45.266 45.100 0.038 0.000 0.764 285 G HN 1.367 nan 8.290 nan 0.000 0.525 286 L N 2.911 124.203 121.223 0.115 0.000 2.387 286 L HA 0.640 4.980 4.340 -0.000 0.000 0.259 286 L C 0.860 177.894 176.870 0.274 0.000 1.050 286 L CA 0.164 55.111 54.840 0.179 0.000 0.922 286 L CB 0.215 42.414 42.059 0.233 0.000 1.280 286 L HN 0.202 nan 8.230 nan 0.000 0.449 287 G N 2.057 110.970 108.800 0.189 0.000 2.476 287 G HA2 0.216 4.176 3.960 -0.000 0.000 0.269 287 G HA3 0.216 4.176 3.960 -0.000 0.000 0.269 287 G C 0.631 175.699 174.900 0.279 0.000 1.195 287 G CA -0.396 44.823 45.100 0.197 0.000 0.843 287 G HN 0.634 nan 8.290 nan 0.000 0.545 288 D N 0.504 121.113 120.400 0.348 0.000 2.203 288 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 288 D C 2.637 179.022 176.300 0.141 0.000 0.997 288 D CA 1.120 55.303 54.000 0.304 0.000 0.863 288 D CB -0.284 40.672 40.800 0.261 0.000 0.928 288 D HN 0.180 nan 8.370 nan 0.000 0.458 289 V N 1.025 121.000 119.914 0.101 0.000 2.220 289 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 289 V C 2.342 178.469 176.094 0.055 0.000 1.049 289 V CA 1.831 64.164 62.300 0.056 0.000 1.003 289 V CB -0.566 31.280 31.823 0.037 0.000 0.634 289 V HN 0.024 nan 8.190 nan 0.000 0.444 290 K N 0.074 120.513 120.400 0.065 0.000 2.057 290 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 290 K C 1.989 178.622 176.600 0.055 0.000 1.049 290 K CA 1.356 57.675 56.287 0.054 0.000 0.931 290 K CB -1.151 31.380 32.500 0.052 0.000 0.714 290 K HN 0.317 nan 8.250 nan 0.000 0.440 291 V N 1.347 121.300 119.914 0.066 0.000 2.214 291 V HA -0.365 3.755 4.120 -0.000 0.000 0.244 291 V C 1.786 177.868 176.094 -0.019 0.000 1.045 291 V CA 1.955 64.247 62.300 -0.013 0.000 0.993 291 V CB -0.261 31.511 31.823 -0.085 0.000 0.633 291 V HN 0.334 nan 8.190 nan 0.000 0.449 292 K N -0.406 119.980 120.400 -0.024 0.000 2.052 292 K HA -0.323 3.997 4.320 -0.000 0.000 0.215 292 K C 2.228 178.824 176.600 -0.006 0.000 1.053 292 K CA 2.188 58.453 56.287 -0.037 0.000 0.934 292 K CB -0.462 32.025 32.500 -0.022 0.000 0.717 292 K HN 0.244 nan 8.250 nan 0.000 0.450 293 K N 0.608 121.022 120.400 0.023 0.000 2.228 293 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 293 K C 1.789 178.436 176.600 0.079 0.000 1.045 293 K CA 1.565 57.875 56.287 0.038 0.000 0.931 293 K CB -0.346 32.178 32.500 0.040 0.000 0.727 293 K HN 0.426 nan 8.250 nan 0.000 0.458 294 H N -1.503 117.543 119.070 -0.040 0.000 2.344 294 H HA -0.027 4.529 4.556 -0.000 0.000 0.307 294 H C 1.700 177.004 175.328 -0.039 0.000 1.057 294 H CA 0.956 56.980 56.048 -0.039 0.000 1.373 294 H CB 0.060 29.788 29.762 -0.057 0.000 1.421 294 H HN 0.129 nan 8.280 nan 0.000 0.532 295 L N 2.474 123.638 121.223 -0.098 0.000 2.357 295 L HA -0.179 4.161 4.340 -0.000 0.000 0.220 295 L C 2.046 178.852 176.870 -0.107 0.000 1.123 295 L CA 1.288 56.043 54.840 -0.141 0.000 0.782 295 L CB -0.702 41.298 42.059 -0.099 0.000 0.910 295 L HN 0.536 nan 8.230 nan 0.000 0.442 296 I N -3.557 116.970 120.570 -0.071 0.000 2.628 296 I HA 0.029 4.199 4.170 -0.000 0.000 0.255 296 I C 1.934 178.021 176.117 -0.051 0.000 1.119 296 I CA 1.056 62.325 61.300 -0.052 0.000 1.448 296 I CB -0.875 37.109 38.000 -0.027 0.000 1.133 296 I HN 0.258 nan 8.210 nan 0.000 0.438 297 D N 1.844 122.222 120.400 -0.037 0.000 2.269 297 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 297 D C 1.843 178.109 176.300 -0.056 0.000 0.963 297 D CA 0.888 54.880 54.000 -0.014 0.000 0.864 297 D CB -0.247 40.585 40.800 0.053 0.000 0.936 297 D HN 0.283 nan 8.370 nan 0.000 0.505 298 V N 0.382 120.206 119.914 -0.149 0.000 2.446 298 V HA -0.029 4.091 4.120 -0.000 0.000 0.244 298 V C 2.403 178.444 176.094 -0.088 0.000 1.039 298 V CA 0.847 63.050 62.300 -0.162 0.000 1.045 298 V CB -0.406 31.237 31.823 -0.300 0.000 0.681 298 V HN 0.289 nan 8.190 nan 0.000 0.459 299 L N 0.149 121.302 121.223 -0.116 0.000 2.552 299 L HA -0.020 4.320 4.340 -0.000 0.000 0.227 299 L C 1.884 178.705 176.870 -0.081 0.000 1.146 299 L CA 1.025 55.778 54.840 -0.146 0.000 0.858 299 L CB -0.488 41.466 42.059 -0.175 0.000 0.969 299 L HN 0.398 nan 8.230 nan 0.000 0.451 300 N N -0.452 118.218 118.700 -0.050 0.000 2.432 300 N HA -0.004 4.736 4.740 -0.000 0.000 0.174 300 N C 1.904 177.408 175.510 -0.009 0.000 1.037 300 N CA 0.699 53.734 53.050 -0.025 0.000 0.892 300 N CB 0.218 38.694 38.487 -0.017 0.000 1.049 300 N HN 0.145 nan 8.380 nan 0.000 0.442 301 G N -0.122 108.674 108.800 -0.007 0.000 2.408 301 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 301 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 301 G C 1.438 176.349 174.900 0.019 0.000 1.150 301 G CA 0.708 45.814 45.100 0.008 0.000 0.776 301 G HN 0.236 nan 8.290 nan 0.000 0.542 302 V N 0.116 120.045 119.914 0.026 0.000 2.446 302 V HA 0.060 4.180 4.120 -0.000 0.000 0.244 302 V C 2.675 178.795 176.094 0.043 0.000 1.039 302 V CA 1.087 63.420 62.300 0.055 0.000 1.045 302 V CB -0.108 31.788 31.823 0.120 0.000 0.681 302 V HN 0.205 nan 8.190 nan 0.000 0.459 303 L N 0.757 121.991 121.223 0.017 0.000 2.275 303 L HA 0.100 4.440 4.340 -0.000 0.000 0.215 303 L C 2.654 179.534 176.870 0.016 0.000 1.119 303 L CA 1.876 56.725 54.840 0.014 0.000 0.790 303 L CB -1.439 40.615 42.059 -0.008 0.000 0.919 303 L HN 0.372 nan 8.230 nan 0.000 0.443 304 A N 0.817 123.645 122.820 0.013 0.000 1.873 304 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 304 A C 0.111 177.703 177.584 0.014 0.000 1.193 304 A CA 2.141 54.185 52.037 0.011 0.000 0.629 304 A CB -1.923 17.083 19.000 0.009 0.000 0.826 304 A HN 0.386 nan 8.150 nan 0.000 0.447 305 P HA -0.151 nan 4.420 nan 0.000 0.213 305 P C 1.928 179.242 177.300 0.024 0.000 1.170 305 P CA 1.472 64.583 63.100 0.018 0.000 0.889 305 P CB -0.303 31.409 31.700 0.021 0.000 0.782 306 I N -0.538 120.050 120.570 0.031 0.000 2.208 306 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 306 I C 2.676 178.815 176.117 0.036 0.000 1.097 306 I CA 1.484 62.807 61.300 0.038 0.000 1.363 306 I CB -0.320 37.707 38.000 0.045 0.000 1.051 306 I HN -0.205 nan 8.210 nan 0.000 0.413 307 R N 0.061 120.578 120.500 0.028 0.000 2.249 307 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 307 R C 1.863 178.176 176.300 0.022 0.000 1.121 307 R CA 1.933 58.047 56.100 0.023 0.000 0.997 307 R CB -0.157 30.152 30.300 0.016 0.000 0.867 307 R HN 0.507 nan 8.270 nan 0.000 0.465 308 T N -0.461 114.105 114.554 0.020 0.000 2.983 308 T HA 0.061 4.411 4.350 -0.000 0.000 0.250 308 T C 1.613 176.321 174.700 0.014 0.000 1.037 308 T CA 0.406 62.513 62.100 0.011 0.000 1.142 308 T CB 0.048 68.917 68.868 0.002 0.000 0.876 308 T HN 0.287 nan 8.240 nan 0.000 0.455 309 R N 1.272 121.793 120.500 0.034 0.000 2.073 309 R HA -0.022 4.318 4.340 -0.000 0.000 0.234 309 R C 2.644 179.021 176.300 0.128 0.000 1.134 309 R CA 1.237 57.378 56.100 0.068 0.000 0.952 309 R CB -0.349 30.021 30.300 0.117 0.000 0.850 309 R HN 0.290 nan 8.270 nan 0.000 0.433 310 R N 1.185 121.751 120.500 0.111 0.000 2.115 310 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 310 R C 2.279 178.632 176.300 0.089 0.000 1.133 310 R CA 1.966 58.132 56.100 0.109 0.000 0.935 310 R CB -0.472 29.862 30.300 0.057 0.000 0.853 310 R HN 0.262 nan 8.270 nan 0.000 0.433 311 A N 0.727 123.574 122.820 0.044 0.000 1.997 311 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 311 A C 1.828 179.411 177.584 -0.001 0.000 1.172 311 A CA 2.163 54.211 52.037 0.019 0.000 0.645 311 A CB -0.475 18.528 19.000 0.005 0.000 0.813 311 A HN 0.678 nan 8.150 nan 0.000 0.454 312 E N -2.597 117.584 120.200 -0.032 0.000 2.318 312 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 312 E C 1.500 178.004 176.600 -0.160 0.000 0.998 312 E CA 0.650 56.977 56.400 -0.120 0.000 0.859 312 E CB -0.116 29.459 29.700 -0.208 0.000 0.812 312 E HN 0.764 nan 8.360 nan 0.000 0.492 313 Y N 1.266 121.552 120.300 -0.024 0.000 2.301 313 Y HA 0.028 4.578 4.550 -0.000 0.000 0.295 313 Y C 1.939 177.830 175.900 -0.015 0.000 1.119 313 Y CA 0.697 58.782 58.100 -0.025 0.000 1.162 313 Y CB 0.215 38.653 38.460 -0.037 0.000 1.046 313 Y HN -0.030 nan 8.280 nan 0.000 0.538 314 E N 0.083 120.372 120.200 0.147 0.000 2.085 314 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 314 E C 2.137 178.770 176.600 0.055 0.000 0.994 314 E CA 1.359 57.808 56.400 0.081 0.000 0.801 314 E CB -0.154 29.576 29.700 0.051 0.000 0.743 314 E HN 0.298 nan 8.360 nan 0.000 0.453 315 R N 0.785 121.306 120.500 0.034 0.000 2.237 315 R HA -0.105 4.235 4.340 -0.000 0.000 0.219 315 R C 0.166 176.472 176.300 0.010 0.000 1.080 315 R CA 1.104 57.210 56.100 0.010 0.000 0.995 315 R CB 0.308 30.600 30.300 -0.013 0.000 0.875 315 R HN -0.077 nan 8.270 nan 0.000 0.462 316 D N 0.409 120.825 120.400 0.028 0.000 2.456 316 D HA 0.155 4.795 4.640 -0.000 0.000 0.287 316 D C -1.767 174.595 176.300 0.104 0.000 1.186 316 D CA -2.486 51.536 54.000 0.037 0.000 0.916 316 D CB 1.572 42.359 40.800 -0.021 0.000 1.029 316 D HN 0.046 nan 8.370 nan 0.000 0.498 317 P HA -0.127 nan 4.420 nan 0.000 0.216 317 P C 0.655 178.003 177.300 0.080 0.000 1.150 317 P CA 0.918 64.062 63.100 0.075 0.000 0.837 317 P CB 0.568 32.295 31.700 0.045 0.000 0.786 318 D N 0.128 120.571 120.400 0.072 0.000 2.263 318 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 318 D C 2.047 178.405 176.300 0.097 0.000 0.971 318 D CA 1.162 55.203 54.000 0.068 0.000 0.867 318 D CB -0.304 40.526 40.800 0.049 0.000 0.929 318 D HN 0.202 nan 8.370 nan 0.000 0.492 319 A N 1.158 124.066 122.820 0.147 0.000 1.832 319 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 319 A C 2.427 180.118 177.584 0.178 0.000 1.200 319 A CA 1.259 53.424 52.037 0.213 0.000 0.610 319 A CB -1.074 18.172 19.000 0.410 0.000 0.842 319 A HN 0.151 nan 8.150 nan 0.000 0.444 320 V N -0.207 119.781 119.914 0.124 0.000 2.370 320 V HA -0.261 3.859 4.120 -0.000 0.000 0.252 320 V C 2.370 178.536 176.094 0.119 0.000 1.068 320 V CA 2.605 64.942 62.300 0.063 0.000 1.061 320 V CB -0.536 31.285 31.823 -0.004 0.000 0.656 320 V HN 0.568 nan 8.190 nan 0.000 0.455 321 L N 0.273 121.546 121.223 0.082 0.000 2.005 321 L HA -0.104 4.235 4.340 -0.000 0.000 0.207 321 L C 2.601 179.501 176.870 0.051 0.000 1.072 321 L CA 2.294 57.163 54.840 0.049 0.000 0.744 321 L CB -0.826 41.255 42.059 0.037 0.000 0.895 321 L HN 0.225 nan 8.230 nan 0.000 0.433 322 R N -1.348 119.200 120.500 0.079 0.000 2.091 322 R HA -0.231 4.109 4.340 -0.000 0.000 0.238 322 R C 2.321 178.675 176.300 0.090 0.000 1.136 322 R CA 2.122 58.266 56.100 0.073 0.000 0.959 322 R CB -0.679 29.674 30.300 0.089 0.000 0.856 322 R HN 0.495 nan 8.270 nan 0.000 0.437 323 F N 0.823 120.759 119.950 -0.023 0.000 2.063 323 F HA -0.317 4.210 4.527 -0.000 0.000 0.298 323 F C 2.067 177.832 175.800 -0.059 0.000 1.109 323 F CA 1.900 59.871 58.000 -0.048 0.000 1.212 323 F CB -0.219 38.732 39.000 -0.082 0.000 0.973 323 F HN -0.067 nan 8.300 nan 0.000 0.480 324 V N -1.281 118.438 119.914 -0.324 0.000 2.488 324 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 324 V C 2.292 178.250 176.094 -0.225 0.000 1.046 324 V CA 1.817 63.878 62.300 -0.398 0.000 1.053 324 V CB -1.624 30.065 31.823 -0.223 0.000 0.679 324 V HN 0.583 nan 8.190 nan 0.000 0.458 325 T N -0.707 113.776 114.554 -0.118 0.000 2.674 325 T HA -0.210 4.140 4.350 -0.000 0.000 0.265 325 T C 1.802 176.455 174.700 -0.078 0.000 1.039 325 T CA 1.914 63.970 62.100 -0.074 0.000 1.150 325 T CB -0.723 68.125 68.868 -0.032 0.000 0.864 325 T HN 0.625 nan 8.240 nan 0.000 0.427 326 E N 1.098 121.253 120.200 -0.075 0.000 2.150 326 E HA 0.056 4.406 4.350 -0.000 0.000 0.193 326 E C 2.541 179.072 176.600 -0.115 0.000 0.985 326 E CA 0.721 57.083 56.400 -0.064 0.000 0.814 326 E CB -0.476 29.206 29.700 -0.029 0.000 0.752 326 E HN 0.697 nan 8.360 nan 0.000 0.466 327 G N 0.424 109.099 108.800 -0.209 0.000 2.403 327 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 327 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 327 G C 1.632 176.389 174.900 -0.239 0.000 1.154 327 G CA 0.995 45.916 45.100 -0.299 0.000 0.784 327 G HN 0.150 nan 8.290 nan 0.000 0.538 328 T N 1.664 116.107 114.554 -0.184 0.000 2.643 328 T HA -0.031 4.319 4.350 -0.000 0.000 0.264 328 T C 2.848 177.531 174.700 -0.030 0.000 1.045 328 T CA 1.730 63.772 62.100 -0.095 0.000 1.155 328 T CB -0.473 68.352 68.868 -0.073 0.000 0.863 328 T HN 0.341 nan 8.240 nan 0.000 0.420 329 A N 1.618 124.418 122.820 -0.033 0.000 1.948 329 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 329 A C 2.267 179.860 177.584 0.016 0.000 1.177 329 A CA 2.122 54.158 52.037 -0.002 0.000 0.636 329 A CB -0.650 18.345 19.000 -0.010 0.000 0.815 329 A HN 0.470 nan 8.150 nan 0.000 0.449 330 R N -0.681 119.810 120.500 -0.015 0.000 2.070 330 R HA -0.110 4.230 4.340 -0.000 0.000 0.233 330 R C 2.328 178.689 176.300 0.101 0.000 1.137 330 R CA 1.737 57.843 56.100 0.009 0.000 0.945 330 R CB -0.812 29.442 30.300 -0.075 0.000 0.845 330 R HN 0.439 nan 8.270 nan 0.000 0.430 331 G N 0.625 109.480 108.800 0.090 0.000 2.418 331 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 331 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 331 G C 1.566 176.689 174.900 0.372 0.000 1.158 331 G CA 0.785 46.069 45.100 0.307 0.000 0.771 331 G HN 0.356 nan 8.290 nan 0.000 0.545 332 R N 0.582 121.214 120.500 0.220 0.000 2.105 332 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 332 R C 2.410 178.779 176.300 0.115 0.000 1.135 332 R CA 1.782 57.976 56.100 0.156 0.000 0.967 332 R CB -0.319 30.032 30.300 0.086 0.000 0.861 332 R HN 0.557 nan 8.270 nan 0.000 0.442 333 E N -0.364 119.900 120.200 0.107 0.000 2.118 333 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 333 E C 1.596 178.247 176.600 0.085 0.000 0.992 333 E CA 1.783 58.231 56.400 0.079 0.000 0.804 333 E CB 0.125 29.869 29.700 0.074 0.000 0.741 333 E HN 0.259 nan 8.360 nan 0.000 0.458 334 V N 0.932 120.929 119.914 0.138 0.000 2.346 334 V HA -0.095 4.025 4.120 -0.000 0.000 0.244 334 V C 2.497 178.634 176.094 0.073 0.000 1.037 334 V CA 1.442 63.813 62.300 0.118 0.000 1.029 334 V CB -0.775 31.150 31.823 0.170 0.000 0.663 334 V HN 0.441 nan 8.190 nan 0.000 0.454 335 A N 0.415 123.298 122.820 0.106 0.000 1.940 335 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 335 A C 2.388 179.922 177.584 -0.084 0.000 1.176 335 A CA 2.239 54.224 52.037 -0.087 0.000 0.631 335 A CB -0.739 18.159 19.000 -0.171 0.000 0.814 335 A HN 0.583 nan 8.150 nan 0.000 0.446 336 A N -0.765 122.042 122.820 -0.023 0.000 1.930 336 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 336 A C 2.116 179.682 177.584 -0.031 0.000 1.175 336 A CA 1.481 53.502 52.037 -0.027 0.000 0.627 336 A CB -0.437 18.563 19.000 0.001 0.000 0.815 336 A HN 0.590 nan 8.150 nan 0.000 0.443 337 Q N -0.355 119.435 119.800 -0.017 0.000 2.084 337 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 337 Q C 2.145 178.119 176.000 -0.044 0.000 0.978 337 Q CA 2.003 57.795 55.803 -0.019 0.000 0.844 337 Q CB -1.102 27.633 28.738 -0.005 0.000 0.898 337 Q HN 0.637 nan 8.270 nan 0.000 0.426 338 T N 2.669 117.183 114.554 -0.067 0.000 2.614 338 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 338 T C 1.968 176.597 174.700 -0.117 0.000 1.055 338 T CA 0.764 62.803 62.100 -0.101 0.000 1.162 338 T CB -0.246 68.536 68.868 -0.143 0.000 0.863 338 T HN 0.082 nan 8.240 nan 0.000 0.414 339 L N 1.155 122.301 121.223 -0.129 0.000 2.051 339 L HA -0.138 4.202 4.340 -0.000 0.000 0.214 339 L C 2.914 179.713 176.870 -0.118 0.000 1.076 339 L CA 2.182 56.947 54.840 -0.126 0.000 0.758 339 L CB -1.891 40.103 42.059 -0.109 0.000 0.890 339 L HN 0.434 nan 8.230 nan 0.000 0.433 340 G N -1.193 107.556 108.800 -0.085 0.000 2.476 340 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 340 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 340 G C 1.486 176.341 174.900 -0.075 0.000 1.164 340 G CA 0.312 45.370 45.100 -0.069 0.000 0.768 340 G HN 0.378 nan 8.290 nan 0.000 0.560 341 Q N 0.042 119.806 119.800 -0.061 0.000 2.046 341 Q HA -0.036 4.303 4.340 -0.000 0.000 0.200 341 Q C 3.022 178.996 176.000 -0.043 0.000 0.975 341 Q CA 1.034 56.813 55.803 -0.040 0.000 0.836 341 Q CB -0.797 27.923 28.738 -0.030 0.000 0.896 341 Q HN 0.385 nan 8.270 nan 0.000 0.428 342 V N 1.565 121.432 119.914 -0.079 0.000 2.219 342 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 342 V C 2.472 178.493 176.094 -0.122 0.000 1.053 342 V CA 2.273 64.540 62.300 -0.055 0.000 1.009 342 V CB -0.629 31.106 31.823 -0.147 0.000 0.636 342 V HN 0.374 nan 8.190 nan 0.000 0.445 343 R N -0.590 119.763 120.500 -0.245 0.000 2.133 343 R HA -0.283 4.057 4.340 -0.000 0.000 0.245 343 R C 2.505 178.642 176.300 -0.272 0.000 1.137 343 R CA 2.366 58.227 56.100 -0.398 0.000 0.947 343 R CB -0.539 29.312 30.300 -0.748 0.000 0.865 343 R HN 0.443 nan 8.270 nan 0.000 0.437 344 R N 0.382 120.788 120.500 -0.157 0.000 2.073 344 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 344 R C 2.321 178.589 176.300 -0.052 0.000 1.134 344 R CA 1.575 57.648 56.100 -0.045 0.000 0.952 344 R CB -0.307 29.991 30.300 -0.003 0.000 0.850 344 R HN 0.289 nan 8.270 nan 0.000 0.433 345 A N 0.912 123.712 122.820 -0.034 0.000 1.865 345 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 345 A C 2.172 179.662 177.584 -0.157 0.000 1.191 345 A CA 1.859 53.898 52.037 0.002 0.000 0.623 345 A CB -0.567 18.539 19.000 0.176 0.000 0.826 345 A HN 0.387 nan 8.150 nan 0.000 0.444 346 M N -1.467 117.890 119.600 -0.406 0.000 2.629 346 M HA -0.045 4.435 4.480 -0.000 0.000 0.257 346 M C 0.041 176.115 176.300 -0.377 0.000 1.071 346 M CA 0.540 55.353 55.300 -0.811 0.000 1.077 346 M CB -0.051 31.981 32.600 -0.946 0.000 1.423 346 M HN 0.270 nan 8.290 nan 0.000 0.508 347 R N 0.363 120.750 120.500 -0.189 0.000 3.332 347 R HA -0.138 4.202 4.340 -0.000 0.000 0.263 347 R C -1.093 175.184 176.300 -0.039 0.000 1.053 347 R CA 0.237 56.294 56.100 -0.071 0.000 0.705 347 R CB -2.696 27.585 30.300 -0.032 0.000 1.166 347 R HN 0.230 nan 8.270 nan 0.000 0.427 348 L N 0.817 122.013 121.223 -0.046 0.000 2.426 348 L HA 0.215 4.555 4.340 -0.000 0.000 0.271 348 L C 0.957 177.932 176.870 0.176 0.000 1.169 348 L CA -0.095 54.772 54.840 0.045 0.000 0.836 348 L CB -0.044 42.003 42.059 -0.020 0.000 1.112 348 L HN 0.162 nan 8.230 nan 0.000 0.465 349 F N 3.530 123.517 119.950 0.062 0.000 2.623 349 F HA 0.283 4.810 4.527 -0.000 0.000 0.386 349 F C 1.383 177.191 175.800 0.013 0.000 1.068 349 F CA 1.184 59.205 58.000 0.035 0.000 1.265 349 F CB 0.203 39.217 39.000 0.023 0.000 1.026 349 F HN 0.746 nan 8.300 nan 0.000 0.568 350 G N 3.456 111.730 108.800 -0.877 0.000 2.205 350 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.261 350 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.261 350 G C 0.343 174.882 174.900 -0.603 0.000 0.980 350 G CA 0.341 44.940 45.100 -0.835 0.000 0.632 350 G HN 0.899 nan 8.290 nan 0.000 0.533 351 H N 0.000 118.953 119.070 -0.196 0.000 2.539 351 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 351 H CA 0.000 55.976 56.048 -0.120 0.000 1.023 351 H CB 0.000 29.708 29.762 -0.091 0.000 1.292 351 H HN 0.000 nan 8.280 nan 0.000 0.496