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 2a4m_1_C 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 0.000 177.595 177.584 0.019 0.000 1.274 21 A CA 0.000 52.051 52.037 0.024 0.000 0.836 21 A CB 0.000 19.021 19.000 0.036 0.000 0.831 22 R N 1.252 121.759 120.500 0.011 0.000 2.207 22 R HA 0.323 4.663 4.340 -0.000 0.000 0.184 22 R C -1.641 174.657 176.300 -0.003 0.000 1.280 22 R CA 0.210 56.313 56.100 0.005 0.000 1.166 22 R CB -0.443 29.859 30.300 0.003 0.000 1.116 22 R HN 0.585 nan 8.270 nan 0.000 0.494 23 P HA 0.164 nan 4.420 nan 0.000 0.278 23 P C -1.193 176.087 177.300 -0.033 0.000 1.238 23 P CA -0.283 62.805 63.100 -0.020 0.000 0.794 23 P CB 1.122 32.812 31.700 -0.017 0.000 0.955 24 R N 1.596 122.056 120.500 -0.067 0.000 2.234 24 R HA 0.415 4.755 4.340 -0.000 0.000 0.324 24 R C -0.820 175.410 176.300 -0.117 0.000 1.054 24 R CA -0.385 55.638 56.100 -0.129 0.000 0.912 24 R CB 0.244 30.407 30.300 -0.228 0.000 1.030 24 R HN 0.246 nan 8.270 nan 0.000 0.455 25 V N 6.207 126.068 119.914 -0.088 0.000 2.483 25 V HA 0.431 4.551 4.120 -0.000 0.000 0.295 25 V C -0.813 175.247 176.094 -0.056 0.000 1.035 25 V CA -0.878 61.391 62.300 -0.053 0.000 0.896 25 V CB 1.562 33.375 31.823 -0.016 0.000 0.986 25 V HN 0.616 nan 8.190 nan 0.000 0.447 26 L N 5.489 126.689 121.223 -0.039 0.000 2.356 26 L HA 0.872 5.212 4.340 -0.000 0.000 0.277 26 L C 0.021 176.894 176.870 0.006 0.000 0.996 26 L CA 0.417 55.250 54.840 -0.013 0.000 0.822 26 L CB 2.027 44.095 42.059 0.014 0.000 1.256 26 L HN 0.917 nan 8.230 nan 0.000 0.413 27 T N 1.149 115.701 114.554 -0.003 0.000 2.838 27 T HA 1.028 5.378 4.350 -0.000 0.000 0.292 27 T C -0.292 174.407 174.700 -0.001 0.000 1.113 27 T CA -0.314 61.782 62.100 -0.006 0.000 1.008 27 T CB 1.832 70.675 68.868 -0.041 0.000 1.259 27 T HN 1.058 nan 8.240 nan 0.000 0.520 28 G N -0.379 108.434 108.800 0.022 0.000 2.441 28 G HA2 0.570 4.530 3.960 -0.000 0.000 0.294 28 G HA3 0.570 4.530 3.960 -0.000 0.000 0.294 28 G C -2.488 172.467 174.900 0.091 0.000 1.393 28 G CA -0.784 44.353 45.100 0.061 0.000 0.796 28 G HN 0.858 nan 8.290 nan 0.000 0.494 29 D N -0.163 120.299 120.400 0.104 0.000 2.736 29 D HA 0.299 4.939 4.640 -0.000 0.000 0.223 29 D C -0.556 175.754 176.300 0.018 0.000 1.231 29 D CA -0.652 53.386 54.000 0.064 0.000 0.818 29 D CB 2.255 43.086 40.800 0.051 0.000 1.587 29 D HN 0.605 nan 8.370 nan 0.000 0.463 30 R N 0.383 120.880 120.500 -0.005 0.000 2.254 30 R HA 0.447 4.787 4.340 -0.000 0.000 0.318 30 R C -2.775 173.474 176.300 -0.085 0.000 1.031 30 R CA -1.723 54.356 56.100 -0.035 0.000 0.905 30 R CB 0.213 30.495 30.300 -0.030 0.000 1.050 30 R HN -0.054 nan 8.270 nan 0.000 0.456 31 P HA 0.143 nan 4.420 nan 0.000 0.271 31 P C -0.390 176.801 177.300 -0.180 0.000 1.380 31 P CA 0.079 63.091 63.100 -0.145 0.000 0.992 31 P CB 0.855 32.476 31.700 -0.132 0.000 1.230 32 T N 0.524 114.963 114.554 -0.192 0.000 3.087 32 T HA 0.457 4.807 4.350 -0.000 0.000 0.283 32 T C 0.435 175.051 174.700 -0.140 0.000 0.956 32 T CA 0.050 61.991 62.100 -0.265 0.000 0.894 32 T CB 0.583 69.227 68.868 -0.373 0.000 1.160 32 T HN 0.487 nan 8.240 nan 0.000 0.532 33 G N 0.714 109.454 108.800 -0.101 0.000 2.328 33 G HA2 0.561 4.521 3.960 -0.000 0.000 0.295 33 G HA3 0.561 4.521 3.960 -0.000 0.000 0.295 33 G C -1.364 173.495 174.900 -0.068 0.000 1.413 33 G CA -0.317 44.753 45.100 -0.051 0.000 0.817 33 G HN 0.272 nan 8.290 nan 0.000 0.546 34 A N -0.596 122.203 122.820 -0.035 0.000 2.406 34 A HA 0.635 4.955 4.320 -0.000 0.000 0.243 34 A C 0.141 177.686 177.584 -0.065 0.000 1.082 34 A CA 0.016 52.018 52.037 -0.058 0.000 0.786 34 A CB 0.284 19.275 19.000 -0.016 0.000 1.029 34 A HN 0.936 nan 8.150 nan 0.000 0.495 35 L N 1.423 122.555 121.223 -0.152 0.000 2.418 35 L HA 0.459 4.799 4.340 -0.000 0.000 0.265 35 L C 0.588 177.502 176.870 0.073 0.000 1.143 35 L CA 0.648 55.349 54.840 -0.232 0.000 0.809 35 L CB 0.757 42.631 42.059 -0.309 0.000 1.124 35 L HN 0.974 nan 8.230 nan 0.000 0.456 36 H N -0.357 118.960 119.070 0.413 0.000 2.906 36 H HA 0.413 4.969 4.556 -0.000 0.000 0.337 36 H C 0.448 175.847 175.328 0.118 0.000 1.257 36 H CA -0.980 55.180 56.048 0.186 0.000 1.192 36 H CB 0.051 29.887 29.762 0.124 0.000 1.912 36 H HN 0.249 nan 8.280 nan 0.000 0.573 37 L N 0.588 121.966 121.223 0.258 0.000 2.197 37 L HA -0.039 4.301 4.340 -0.000 0.000 0.215 37 L C 2.216 179.204 176.870 0.197 0.000 1.095 37 L CA 2.319 57.208 54.840 0.082 0.000 0.764 37 L CB -1.280 40.684 42.059 -0.158 0.000 0.897 37 L HN 1.013 nan 8.230 nan 0.000 0.436 38 G N -2.224 106.807 108.800 0.385 0.000 2.394 38 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.215 38 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.215 38 G C 1.378 176.292 174.900 0.023 0.000 1.165 38 G CA 0.824 46.031 45.100 0.177 0.000 0.784 38 G HN 0.534 nan 8.290 nan 0.000 0.535 39 H N -0.594 118.484 119.070 0.013 0.000 2.389 39 H HA 0.043 4.599 4.556 -0.000 0.000 0.299 39 H C 2.283 177.626 175.328 0.025 0.000 1.081 39 H CA 0.933 56.950 56.048 -0.050 0.000 1.345 39 H CB -0.019 29.643 29.762 -0.166 0.000 1.393 39 H HN 0.285 nan 8.280 nan 0.000 0.520 40 L N 0.767 122.104 121.223 0.189 0.000 1.994 40 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 40 L C 2.373 179.355 176.870 0.188 0.000 1.071 40 L CA 1.886 56.832 54.840 0.177 0.000 0.745 40 L CB -0.944 41.216 42.059 0.169 0.000 0.892 40 L HN 0.249 nan 8.230 nan 0.000 0.431 41 A N -0.885 122.069 122.820 0.225 0.000 1.898 41 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 41 A C 2.183 179.754 177.584 -0.021 0.000 1.181 41 A CA 1.399 53.454 52.037 0.029 0.000 0.620 41 A CB -1.377 17.546 19.000 -0.129 0.000 0.819 41 A HN 0.533 nan 8.150 nan 0.000 0.442 42 G N -2.685 106.125 108.800 0.017 0.000 2.880 42 G HA2 0.384 4.344 3.960 -0.000 0.000 0.209 42 G HA3 0.384 4.344 3.960 -0.000 0.000 0.209 42 G C 0.973 175.888 174.900 0.026 0.000 1.157 42 G CA 1.476 46.581 45.100 0.008 0.000 0.779 42 G HN 0.935 nan 8.290 nan 0.000 0.539 43 S N -0.574 115.153 115.700 0.044 0.000 3.352 43 S HA 0.250 4.720 4.470 -0.000 0.000 0.242 43 S C 1.759 176.371 174.600 0.021 0.000 1.075 43 S CA 0.177 58.399 58.200 0.036 0.000 1.026 43 S CB -0.128 63.106 63.200 0.057 0.000 1.009 43 S HN 0.028 nan 8.310 nan 0.000 0.429 44 L N 1.723 122.972 121.223 0.042 0.000 2.027 44 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 44 L C 2.754 179.633 176.870 0.014 0.000 1.074 44 L CA 1.498 56.349 54.840 0.019 0.000 0.745 44 L CB -0.661 41.429 42.059 0.051 0.000 0.898 44 L HN 0.458 nan 8.230 nan 0.000 0.433 45 Q N 0.150 119.973 119.800 0.037 0.000 2.045 45 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 45 Q C 2.115 178.119 176.000 0.007 0.000 0.991 45 Q CA 2.007 57.829 55.803 0.030 0.000 0.851 45 Q CB -0.526 28.237 28.738 0.042 0.000 0.911 45 Q HN 0.571 nan 8.270 nan 0.000 0.418 46 N N 0.829 119.529 118.700 -0.000 0.000 2.223 46 N HA -0.185 4.555 4.740 -0.000 0.000 0.185 46 N C 1.724 177.225 175.510 -0.015 0.000 1.016 46 N CA 0.872 53.917 53.050 -0.008 0.000 0.863 46 N CB 0.095 38.577 38.487 -0.009 0.000 0.983 46 N HN 0.144 nan 8.380 nan 0.000 0.429 47 R N 0.094 120.579 120.500 -0.025 0.000 2.092 47 R HA 0.006 4.346 4.340 -0.000 0.000 0.231 47 R C 2.266 178.542 176.300 -0.041 0.000 1.119 47 R CA 0.829 56.901 56.100 -0.046 0.000 0.970 47 R CB -0.094 30.153 30.300 -0.088 0.000 0.864 47 R HN 0.075 nan 8.270 nan 0.000 0.440 48 V N 0.606 120.503 119.914 -0.029 0.000 2.626 48 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 48 V C 2.828 178.915 176.094 -0.013 0.000 1.067 48 V CA 2.221 64.508 62.300 -0.022 0.000 1.081 48 V CB -0.700 31.116 31.823 -0.011 0.000 0.686 48 V HN 0.488 nan 8.190 nan 0.000 0.468 49 R N -0.051 120.443 120.500 -0.010 0.000 2.062 49 R HA 0.081 4.421 4.340 -0.000 0.000 0.226 49 R C 2.113 178.410 176.300 -0.006 0.000 1.125 49 R CA 1.474 57.571 56.100 -0.005 0.000 0.966 49 R CB -1.098 29.200 30.300 -0.004 0.000 0.861 49 R HN 0.523 nan 8.270 nan 0.000 0.433 50 L N 1.703 122.920 121.223 -0.009 0.000 2.187 50 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 50 L C 3.030 179.899 176.870 -0.000 0.000 1.100 50 L CA 1.825 56.661 54.840 -0.006 0.000 0.765 50 L CB -0.331 41.721 42.059 -0.010 0.000 0.904 50 L HN 0.679 nan 8.230 nan 0.000 0.437 51 Q N -1.223 118.575 119.800 -0.004 0.000 2.500 51 Q HA -0.184 4.156 4.340 -0.000 0.000 0.213 51 Q C 0.676 176.681 176.000 0.010 0.000 0.974 51 Q CA 1.315 57.120 55.803 0.005 0.000 0.918 51 Q CB -0.058 28.679 28.738 -0.003 0.000 0.980 51 Q HN 0.409 nan 8.270 nan 0.000 0.505 52 D N 1.233 121.636 120.400 0.006 0.000 2.423 52 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 52 D C 0.549 176.855 176.300 0.009 0.000 1.068 52 D CA 0.602 54.607 54.000 0.008 0.000 0.860 52 D CB 0.446 41.249 40.800 0.004 0.000 0.992 52 D HN 0.671 nan 8.370 nan 0.000 0.504 53 E N -0.057 120.147 120.200 0.008 0.000 2.734 53 E HA 0.569 4.919 4.350 -0.000 0.000 0.211 53 E C 0.032 176.637 176.600 0.008 0.000 0.991 53 E CA -0.469 55.935 56.400 0.007 0.000 1.065 53 E CB 1.199 30.901 29.700 0.004 0.000 1.047 53 E HN 0.007 nan 8.360 nan 0.000 0.470 54 A N 1.119 123.948 122.820 0.014 0.000 2.544 54 A HA 0.346 4.666 4.320 -0.000 0.000 0.291 54 A C -1.716 175.890 177.584 0.037 0.000 1.055 54 A CA -0.813 51.235 52.037 0.017 0.000 0.651 54 A CB 1.272 20.277 19.000 0.009 0.000 1.296 54 A HN 0.130 nan 8.150 nan 0.000 0.431 55 E N 1.343 121.573 120.200 0.049 0.000 2.014 55 E HA 0.359 4.709 4.350 -0.000 0.000 0.275 55 E C -1.096 175.596 176.600 0.154 0.000 0.997 55 E CA -0.446 56.020 56.400 0.110 0.000 0.804 55 E CB 0.526 30.299 29.700 0.121 0.000 1.090 55 E HN 0.547 nan 8.360 nan 0.000 0.401 56 L N 6.575 127.890 121.223 0.154 0.000 2.276 56 L HA 0.405 4.745 4.340 -0.000 0.000 0.286 56 L C -1.412 175.615 176.870 0.262 0.000 1.061 56 L CA 0.051 54.980 54.840 0.147 0.000 0.807 56 L CB 0.144 42.228 42.059 0.043 0.000 1.177 56 L HN 0.602 nan 8.230 nan 0.000 0.429 57 F N 4.562 124.428 119.950 -0.141 0.000 2.495 57 F HA 0.493 5.020 4.527 0.000 0.000 0.327 57 F C 0.130 175.791 175.800 -0.232 0.000 1.103 57 F CA -1.046 56.818 58.000 -0.227 0.000 0.949 57 F CB 2.226 41.026 39.000 -0.333 0.000 1.142 57 F HN 0.343 nan 8.300 nan 0.000 0.457 58 V N 2.972 122.812 119.914 -0.123 0.000 2.443 58 V HA 0.537 4.657 4.120 -0.000 0.000 0.293 58 V C -1.147 174.888 176.094 -0.098 0.000 1.021 58 V CA -0.928 61.288 62.300 -0.140 0.000 0.848 58 V CB 1.348 32.992 31.823 -0.297 0.000 0.998 58 V HN 0.619 nan 8.190 nan 0.000 0.424 59 L N 6.162 127.359 121.223 -0.043 0.000 2.260 59 L HA 0.536 4.876 4.340 -0.000 0.000 0.289 59 L C -0.164 176.739 176.870 0.055 0.000 1.057 59 L CA -0.121 54.713 54.840 -0.010 0.000 0.811 59 L CB 0.930 43.016 42.059 0.046 0.000 1.184 59 L HN 0.746 nan 8.230 nan 0.000 0.429 60 L N 6.708 127.948 121.223 0.028 0.000 2.401 60 L HA 0.326 4.666 4.340 -0.000 0.000 0.283 60 L C 0.733 177.607 176.870 0.006 0.000 1.151 60 L CA -0.318 54.523 54.840 0.003 0.000 0.942 60 L CB 0.422 42.446 42.059 -0.059 0.000 1.283 60 L HN 0.843 nan 8.230 nan 0.000 0.442 61 A N 2.157 124.991 122.820 0.022 0.000 2.981 61 A HA 0.064 4.384 4.320 -0.000 0.000 0.280 61 A C 1.278 178.866 177.584 0.007 0.000 1.743 61 A CA -0.473 51.581 52.037 0.029 0.000 1.430 61 A CB -0.437 18.589 19.000 0.044 0.000 1.085 61 A HN 0.768 nan 8.150 nan 0.000 0.597 62 D N 1.156 121.556 120.400 0.001 0.000 2.234 62 D HA -0.124 4.516 4.640 -0.000 0.000 0.205 62 D C 1.424 177.737 176.300 0.023 0.000 0.962 62 D CA 1.060 55.057 54.000 -0.004 0.000 0.855 62 D CB -0.360 40.431 40.800 -0.014 0.000 0.951 62 D HN 0.265 nan 8.370 nan 0.000 0.500 63 V N 0.931 120.863 119.914 0.031 0.000 2.270 63 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 63 V C 2.878 179.005 176.094 0.055 0.000 1.043 63 V CA 1.977 64.303 62.300 0.043 0.000 1.014 63 V CB -0.844 30.998 31.823 0.033 0.000 0.645 63 V HN 0.214 nan 8.190 nan 0.000 0.447 64 Q N -0.212 119.612 119.800 0.039 0.000 2.135 64 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 64 Q C 2.185 178.199 176.000 0.023 0.000 0.981 64 Q CA 1.844 57.655 55.803 0.014 0.000 0.856 64 Q CB -0.281 28.446 28.738 -0.018 0.000 0.902 64 Q HN 0.651 nan 8.270 nan 0.000 0.425 65 A N 0.406 123.247 122.820 0.035 0.000 2.019 65 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 65 A C 1.870 179.565 177.584 0.186 0.000 1.164 65 A CA 0.909 52.984 52.037 0.064 0.000 0.644 65 A CB -0.464 18.514 19.000 -0.037 0.000 0.805 65 A HN 0.450 nan 8.150 nan 0.000 0.449 66 L N 0.278 121.601 121.223 0.166 0.000 2.552 66 L HA -0.087 4.253 4.340 -0.000 0.000 0.227 66 L C 2.718 179.793 176.870 0.340 0.000 1.146 66 L CA 1.203 56.188 54.840 0.241 0.000 0.858 66 L CB -0.586 41.581 42.059 0.181 0.000 0.969 66 L HN 0.649 nan 8.230 nan 0.000 0.451 67 T N -2.986 111.745 114.554 0.295 0.000 2.833 67 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 67 T C 1.244 176.282 174.700 0.564 0.000 1.054 67 T CA 1.466 63.789 62.100 0.372 0.000 1.135 67 T CB -0.188 68.855 68.868 0.291 0.000 0.869 67 T HN 0.486 nan 8.240 nan 0.000 0.466 68 D N -0.926 119.764 120.400 0.483 0.000 2.500 68 D HA 0.006 4.646 4.640 -0.000 0.000 0.217 68 D C 0.937 177.147 176.300 -0.149 0.000 1.159 68 D CA -0.130 54.041 54.000 0.285 0.000 0.828 68 D CB -0.623 40.295 40.800 0.197 0.000 1.039 68 D HN 0.540 nan 8.370 nan 0.000 0.512 69 H N 0.316 119.410 119.070 0.040 0.000 2.512 69 H HA 0.159 4.714 4.556 -0.000 0.000 0.276 69 H C 0.629 175.887 175.328 -0.118 0.000 1.126 69 H CA -0.250 55.732 56.048 -0.110 0.000 1.060 69 H CB 0.120 29.866 29.762 -0.026 0.000 1.646 69 H HN 0.160 nan 8.280 nan 0.000 0.571 70 F N 1.321 121.336 119.950 0.108 0.000 2.408 70 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 70 F C 1.540 177.372 175.800 0.054 0.000 1.090 70 F CA 0.632 58.677 58.000 0.074 0.000 1.427 70 F CB -0.089 38.944 39.000 0.055 0.000 1.070 70 F HN -0.003 nan 8.300 nan 0.000 0.549 71 D N 0.283 120.404 120.400 -0.465 0.000 2.349 71 D HA 0.022 4.662 4.640 -0.000 0.000 0.214 71 D C 0.555 176.788 176.300 -0.113 0.000 1.063 71 D CA -0.030 53.827 54.000 -0.239 0.000 0.847 71 D CB -0.300 40.267 40.800 -0.389 0.000 0.933 71 D HN 0.411 nan 8.370 nan 0.000 0.513 72 R N 1.040 121.500 120.500 -0.065 0.000 2.674 72 R HA 0.197 4.537 4.340 -0.000 0.000 0.270 72 R C -2.026 174.299 176.300 0.041 0.000 1.492 72 R CA -1.030 55.074 56.100 0.006 0.000 1.624 72 R CB 1.536 31.861 30.300 0.043 0.000 1.307 72 R HN 0.031 nan 8.270 nan 0.000 0.683 73 P HA -0.181 nan 4.420 nan 0.000 0.217 73 P C 0.835 178.147 177.300 0.020 0.000 1.150 73 P CA 1.141 64.267 63.100 0.043 0.000 0.832 73 P CB 0.491 32.220 31.700 0.049 0.000 0.787 74 E N 0.346 120.554 120.200 0.014 0.000 2.085 74 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 74 E C 2.235 178.830 176.600 -0.009 0.000 0.994 74 E CA 1.054 57.455 56.400 0.002 0.000 0.801 74 E CB -0.545 29.156 29.700 0.003 0.000 0.743 74 E HN 0.414 nan 8.360 nan 0.000 0.453 75 Q N 0.588 120.385 119.800 -0.006 0.000 2.096 75 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 75 Q C 2.232 178.196 176.000 -0.060 0.000 0.982 75 Q CA 1.674 57.463 55.803 -0.024 0.000 0.850 75 Q CB 0.120 28.855 28.738 -0.004 0.000 0.901 75 Q HN 0.095 nan 8.270 nan 0.000 0.422 76 V N 1.020 120.898 119.914 -0.060 0.000 2.307 76 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 76 V C 2.545 178.602 176.094 -0.060 0.000 1.045 76 V CA 2.182 64.433 62.300 -0.082 0.000 1.024 76 V CB -0.818 30.976 31.823 -0.048 0.000 0.651 76 V HN 0.430 nan 8.190 nan 0.000 0.449 77 R N 0.247 120.726 120.500 -0.035 0.000 2.094 77 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 77 R C 2.229 178.504 176.300 -0.042 0.000 1.137 77 R CA 2.002 58.083 56.100 -0.031 0.000 0.943 77 R CB -0.326 29.964 30.300 -0.017 0.000 0.850 77 R HN 0.398 nan 8.270 nan 0.000 0.433 78 E N 0.355 120.531 120.200 -0.040 0.000 2.333 78 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 78 E C 1.098 177.660 176.600 -0.062 0.000 1.007 78 E CA 0.649 57.024 56.400 -0.043 0.000 0.845 78 E CB -0.158 29.522 29.700 -0.034 0.000 0.766 78 E HN 0.425 nan 8.360 nan 0.000 0.507 79 N N 0.258 118.911 118.700 -0.079 0.000 2.336 79 N HA -0.056 4.684 4.740 -0.000 0.000 0.189 79 N C 1.716 177.148 175.510 -0.130 0.000 1.113 79 N CA 0.108 53.094 53.050 -0.106 0.000 0.858 79 N CB 0.665 39.081 38.487 -0.119 0.000 0.970 79 N HN 0.049 nan 8.380 nan 0.000 0.471 80 V N 0.727 120.576 119.914 -0.109 0.000 2.244 80 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 80 V C 2.002 178.015 176.094 -0.136 0.000 1.042 80 V CA 1.355 63.582 62.300 -0.121 0.000 1.006 80 V CB -0.256 31.516 31.823 -0.085 0.000 0.641 80 V HN 0.038 nan 8.190 nan 0.000 0.446 81 L N 0.686 121.851 121.223 -0.097 0.000 2.093 81 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 81 L C 2.745 179.552 176.870 -0.104 0.000 1.085 81 L CA 2.254 57.044 54.840 -0.082 0.000 0.755 81 L CB -1.634 40.397 42.059 -0.047 0.000 0.904 81 L HN 0.445 nan 8.230 nan 0.000 0.435 82 A N -0.655 122.099 122.820 -0.111 0.000 1.902 82 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 82 A C 2.294 179.768 177.584 -0.184 0.000 1.181 82 A CA 2.096 54.062 52.037 -0.117 0.000 0.623 82 A CB -0.933 18.009 19.000 -0.096 0.000 0.818 82 A HN 0.330 nan 8.150 nan 0.000 0.443 83 V N -2.582 117.175 119.914 -0.263 0.000 2.488 83 V HA 0.059 4.179 4.120 -0.000 0.000 0.246 83 V C 2.541 178.263 176.094 -0.621 0.000 1.046 83 V CA 1.499 63.539 62.300 -0.434 0.000 1.053 83 V CB -1.466 30.064 31.823 -0.490 0.000 0.679 83 V HN 0.480 nan 8.190 nan 0.000 0.458 84 A N 0.772 123.318 122.820 -0.455 0.000 1.940 84 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 84 A C 2.332 179.837 177.584 -0.132 0.000 1.176 84 A CA 2.110 53.989 52.037 -0.263 0.000 0.631 84 A CB -0.664 18.309 19.000 -0.044 0.000 0.814 84 A HN 0.549 nan 8.150 nan 0.000 0.446 85 L N -0.353 120.777 121.223 -0.155 0.000 2.017 85 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 85 L C 1.748 178.534 176.870 -0.141 0.000 1.073 85 L CA 2.478 57.230 54.840 -0.146 0.000 0.745 85 L CB -0.850 41.158 42.059 -0.085 0.000 0.894 85 L HN 0.374 nan 8.230 nan 0.000 0.432 86 D N -0.730 119.584 120.400 -0.143 0.000 2.149 86 D HA -0.244 4.396 4.640 -0.000 0.000 0.198 86 D C 2.102 178.415 176.300 0.021 0.000 0.990 86 D CA 1.384 55.333 54.000 -0.085 0.000 0.839 86 D CB -0.264 40.461 40.800 -0.126 0.000 0.948 86 D HN 0.498 nan 8.370 nan 0.000 0.460 87 Y N 0.763 121.014 120.300 -0.083 0.000 2.145 87 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 87 Y C 2.634 178.434 175.900 -0.167 0.000 1.145 87 Y CA 0.194 58.256 58.100 -0.064 0.000 1.148 87 Y CB -0.091 38.412 38.460 0.072 0.000 0.981 87 Y HN -0.064 nan 8.280 nan 0.000 0.507 88 L N -0.478 120.655 121.223 -0.150 0.000 2.017 88 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 88 L C 2.834 179.584 176.870 -0.200 0.000 1.073 88 L CA 1.014 55.588 54.840 -0.443 0.000 0.745 88 L CB -0.870 40.575 42.059 -1.025 0.000 0.894 88 L HN 0.177 nan 8.230 nan 0.000 0.432 89 A N 0.180 122.932 122.820 -0.113 0.000 1.940 89 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 89 A C 2.433 180.015 177.584 -0.003 0.000 1.176 89 A CA 1.835 53.864 52.037 -0.013 0.000 0.631 89 A CB -0.731 18.266 19.000 -0.006 0.000 0.814 89 A HN 0.423 nan 8.150 nan 0.000 0.446 90 A N -2.157 120.661 122.820 -0.002 0.000 2.168 90 A HA 0.363 4.683 4.320 -0.000 0.000 0.215 90 A C 1.826 179.410 177.584 -0.001 0.000 1.152 90 A CA 1.502 53.547 52.037 0.012 0.000 0.716 90 A CB -0.777 18.247 19.000 0.039 0.000 0.794 90 A HN 1.934 nan 8.150 nan 0.000 0.465 91 G N -2.511 106.276 108.800 -0.022 0.000 2.168 91 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.197 91 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.197 91 G C -0.200 174.669 174.900 -0.053 0.000 0.997 91 G CA -0.074 45.010 45.100 -0.026 0.000 0.658 91 G HN 0.319 nan 8.290 nan 0.000 0.513 92 L N 2.201 123.374 121.223 -0.083 0.000 2.418 92 L HA 0.417 4.757 4.340 -0.000 0.000 0.274 92 L C 0.324 177.096 176.870 -0.163 0.000 1.135 92 L CA -0.495 54.288 54.840 -0.095 0.000 0.870 92 L CB 1.008 43.026 42.059 -0.069 0.000 1.154 92 L HN 0.214 nan 8.230 nan 0.000 0.462 93 D N 6.526 126.871 120.400 -0.093 0.000 2.317 93 D HA 0.138 4.778 4.640 -0.000 0.000 0.252 93 D C -1.748 174.506 176.300 -0.077 0.000 1.174 93 D CA -1.741 52.207 54.000 -0.087 0.000 0.866 93 D CB 1.763 42.546 40.800 -0.029 0.000 1.127 93 D HN 0.308 nan 8.370 nan 0.000 0.467 94 P HA -0.099 nan 4.420 nan 0.000 0.223 94 P C 0.837 178.192 177.300 0.092 0.000 1.144 94 P CA 0.834 63.928 63.100 -0.010 0.000 0.783 94 P CB 0.373 32.030 31.700 -0.070 0.000 0.771 95 Q N -1.168 118.654 119.800 0.036 0.000 2.408 95 Q HA 0.074 4.414 4.340 -0.000 0.000 0.205 95 Q C 1.414 177.431 176.000 0.028 0.000 0.919 95 Q CA 0.931 56.754 55.803 0.033 0.000 0.932 95 Q CB 0.226 28.976 28.738 0.020 0.000 1.058 95 Q HN 0.237 nan 8.270 nan 0.000 0.517 96 K N -0.204 120.214 120.400 0.030 0.000 2.387 96 K HA 0.058 4.378 4.320 -0.000 0.000 0.197 96 K C 0.747 177.364 176.600 0.028 0.000 1.127 96 K CA 0.535 56.837 56.287 0.025 0.000 0.950 96 K CB 0.768 33.277 32.500 0.015 0.000 1.017 96 K HN 0.128 nan 8.250 nan 0.000 0.519 97 T N -0.448 114.139 114.554 0.055 0.000 2.859 97 T HA 0.366 4.716 4.350 -0.000 0.000 0.281 97 T C -0.409 174.278 174.700 -0.021 0.000 1.005 97 T CA -0.657 61.464 62.100 0.035 0.000 1.025 97 T CB 1.492 70.398 68.868 0.065 0.000 0.977 97 T HN -0.064 nan 8.240 nan 0.000 0.458 98 T N 3.619 118.022 114.554 -0.252 0.000 2.781 98 T HA 0.365 4.715 4.350 -0.000 0.000 0.305 98 T C -0.140 174.240 174.700 -0.533 0.000 1.001 98 T CA -0.535 61.252 62.100 -0.522 0.000 0.950 98 T CB -0.262 67.920 68.868 -1.143 0.000 0.955 98 T HN 0.865 nan 8.240 nan 0.000 0.471 99 C N 5.923 124.860 119.300 -0.604 0.000 2.255 99 C HA 0.781 5.241 4.460 -0.000 0.000 0.326 99 C C 0.322 175.032 174.990 -0.466 0.000 1.258 99 C CA -0.477 58.182 59.018 -0.600 0.000 1.676 99 C CB -1.409 25.634 27.740 -1.162 0.000 2.314 99 C HN 0.809 nan 8.230 nan 0.000 0.509 100 V N 7.122 126.841 119.914 -0.324 0.000 2.769 100 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 100 V C -0.730 175.298 176.094 -0.111 0.000 1.061 100 V CA -0.365 61.803 62.300 -0.219 0.000 0.931 100 V CB 2.060 33.755 31.823 -0.214 0.000 1.010 100 V HN 0.621 nan 8.190 nan 0.000 0.433 101 V N 5.903 125.776 119.914 -0.068 0.000 2.385 101 V HA 0.238 4.358 4.120 -0.000 0.000 0.269 101 V C 1.407 177.517 176.094 0.026 0.000 1.043 101 V CA 0.427 62.708 62.300 -0.031 0.000 0.906 101 V CB 0.613 32.410 31.823 -0.043 0.000 0.995 101 V HN 1.137 nan 8.190 nan 0.000 0.467 102 Q N 3.188 123.017 119.800 0.048 0.000 2.096 102 Q HA -0.231 4.109 4.340 -0.000 0.000 0.208 102 Q C 2.202 178.230 176.000 0.047 0.000 0.993 102 Q CA 2.528 58.380 55.803 0.081 0.000 0.862 102 Q CB -0.014 28.767 28.738 0.072 0.000 0.915 102 Q HN 0.825 nan 8.270 nan 0.000 0.416 103 S N -0.324 115.390 115.700 0.023 0.000 2.374 103 S HA -0.209 4.261 4.470 -0.000 0.000 0.227 103 S C 1.690 176.295 174.600 0.007 0.000 1.037 103 S CA 1.177 59.384 58.200 0.011 0.000 1.024 103 S CB -0.317 62.885 63.200 0.004 0.000 0.861 103 S HN 0.590 nan 8.310 nan 0.000 0.456 104 A N -0.108 122.719 122.820 0.011 0.000 2.235 104 A HA 0.233 4.553 4.320 -0.000 0.000 0.208 104 A C 0.900 178.495 177.584 0.018 0.000 1.172 104 A CA 0.341 52.383 52.037 0.008 0.000 0.786 104 A CB 0.033 19.034 19.000 0.001 0.000 0.804 104 A HN 0.334 nan 8.150 nan 0.000 0.479 105 V N 1.526 121.456 119.914 0.026 0.000 2.313 105 V HA 0.270 4.390 4.120 -0.000 0.000 0.262 105 V C -1.858 174.217 176.094 -0.033 0.000 1.011 105 V CA -1.595 60.714 62.300 0.015 0.000 0.858 105 V CB 1.419 33.288 31.823 0.077 0.000 1.104 105 V HN 0.255 nan 8.190 nan 0.000 0.456 106 P HA -0.159 nan 4.420 nan 0.000 0.223 106 P C 1.021 178.260 177.300 -0.102 0.000 1.144 106 P CA 1.102 64.166 63.100 -0.060 0.000 0.783 106 P CB 0.592 32.267 31.700 -0.043 0.000 0.771 107 E N -0.058 120.074 120.200 -0.114 0.000 2.209 107 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 107 E C 2.132 178.593 176.600 -0.231 0.000 0.993 107 E CA 0.808 57.111 56.400 -0.162 0.000 0.819 107 E CB -0.926 28.678 29.700 -0.161 0.000 0.745 107 E HN 0.310 nan 8.360 nan 0.000 0.477 108 L N -0.289 120.803 121.223 -0.218 0.000 2.056 108 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 108 L C 2.368 179.106 176.870 -0.221 0.000 1.078 108 L CA 1.133 55.827 54.840 -0.244 0.000 0.749 108 L CB -0.581 41.374 42.059 -0.172 0.000 0.901 108 L HN 0.164 nan 8.230 nan 0.000 0.433 109 A N -0.295 122.424 122.820 -0.168 0.000 1.930 109 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 109 A C 2.275 179.713 177.584 -0.244 0.000 1.175 109 A CA 1.580 53.523 52.037 -0.158 0.000 0.627 109 A CB -0.429 18.508 19.000 -0.105 0.000 0.815 109 A HN 0.454 nan 8.150 nan 0.000 0.443 110 E N -0.623 119.403 120.200 -0.289 0.000 2.051 110 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 110 E C 1.881 178.062 176.600 -0.698 0.000 0.991 110 E CA 1.354 57.484 56.400 -0.449 0.000 0.799 110 E CB -0.161 29.336 29.700 -0.338 0.000 0.748 110 E HN 0.438 nan 8.360 nan 0.000 0.449 111 L N 0.989 121.895 121.223 -0.529 0.000 2.093 111 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 111 L C 2.597 179.111 176.870 -0.594 0.000 1.085 111 L CA 2.399 56.876 54.840 -0.605 0.000 0.755 111 L CB -0.929 40.730 42.059 -0.667 0.000 0.904 111 L HN 0.303 nan 8.230 nan 0.000 0.435 112 T N -3.756 110.560 114.554 -0.398 0.000 2.746 112 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 112 T C 1.982 176.634 174.700 -0.079 0.000 1.039 112 T CA 1.681 63.675 62.100 -0.177 0.000 1.142 112 T CB -1.242 67.571 68.868 -0.091 0.000 0.866 112 T HN 0.174 nan 8.240 nan 0.000 0.444 113 V N 0.363 120.163 119.914 -0.189 0.000 2.343 113 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 113 V C 2.243 178.366 176.094 0.049 0.000 1.051 113 V CA 1.589 63.826 62.300 -0.105 0.000 1.036 113 V CB -0.810 30.900 31.823 -0.189 0.000 0.654 113 V HN 0.758 nan 8.190 nan 0.000 0.451 114 Y N -1.654 118.684 120.300 0.063 0.000 2.242 114 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 114 Y C 2.373 178.487 175.900 0.356 0.000 1.137 114 Y CA 1.197 59.397 58.100 0.166 0.000 1.181 114 Y CB -0.346 38.202 38.460 0.147 0.000 0.989 114 Y HN 0.261 nan 8.280 nan 0.000 0.527 115 F N 0.164 120.245 119.950 0.218 0.000 2.269 115 F HA -0.180 4.347 4.527 0.000 0.000 0.301 115 F C 1.991 177.858 175.800 0.113 0.000 1.082 115 F CA 0.751 58.848 58.000 0.160 0.000 1.360 115 F CB -1.045 37.997 39.000 0.069 0.000 1.041 115 F HN 0.085 nan 8.300 nan 0.000 0.512 116 L N -0.484 120.906 121.223 0.279 0.000 2.265 116 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 116 L C 1.564 178.522 176.870 0.147 0.000 1.117 116 L CA 1.309 56.249 54.840 0.168 0.000 0.782 116 L CB -0.683 41.452 42.059 0.127 0.000 0.914 116 L HN 0.199 nan 8.230 nan 0.000 0.441 117 N N -0.357 118.455 118.700 0.186 0.000 2.446 117 N HA -0.025 4.715 4.740 -0.000 0.000 0.179 117 N C 1.273 176.846 175.510 0.106 0.000 1.054 117 N CA 0.381 53.519 53.050 0.147 0.000 0.905 117 N CB 0.158 38.754 38.487 0.182 0.000 0.973 117 N HN 0.302 nan 8.380 nan 0.000 0.448 118 L N 0.533 121.821 121.223 0.108 0.000 2.629 118 L HA 0.283 4.623 4.340 -0.000 0.000 0.230 118 L C -0.019 176.830 176.870 -0.034 0.000 1.151 118 L CA -0.134 54.720 54.840 0.024 0.000 0.924 118 L CB 0.197 42.262 42.059 0.010 0.000 1.137 118 L HN -0.003 nan 8.230 nan 0.000 0.457 119 V N -1.378 118.534 119.914 -0.004 0.000 2.971 119 V HA 0.432 4.552 4.120 -0.000 0.000 0.309 119 V C -0.471 175.637 176.094 0.023 0.000 1.130 119 V CA -0.335 61.951 62.300 -0.023 0.000 0.964 119 V CB 2.740 34.548 31.823 -0.025 0.000 1.029 119 V HN 0.041 nan 8.190 nan 0.000 0.427 120 T N 3.225 117.802 114.554 0.038 0.000 2.928 120 T HA 0.404 4.754 4.350 -0.000 0.000 0.284 120 T C 0.949 175.722 174.700 0.121 0.000 1.008 120 T CA 0.196 62.343 62.100 0.078 0.000 1.057 120 T CB 1.622 70.536 68.868 0.078 0.000 1.018 120 T HN 0.539 nan 8.240 nan 0.000 0.493 121 V N 3.327 123.333 119.914 0.153 0.000 2.343 121 V HA -0.103 4.017 4.120 -0.000 0.000 0.247 121 V C 2.797 179.039 176.094 0.246 0.000 1.051 121 V CA 2.291 64.747 62.300 0.260 0.000 1.036 121 V CB -0.815 31.151 31.823 0.237 0.000 0.654 121 V HN 1.015 nan 8.190 nan 0.000 0.451 122 S N -0.783 115.015 115.700 0.163 0.000 2.359 122 S HA -0.333 4.137 4.470 -0.000 0.000 0.223 122 S C 2.161 176.829 174.600 0.114 0.000 1.039 122 S CA 2.104 60.383 58.200 0.130 0.000 1.042 122 S CB -0.577 62.683 63.200 0.101 0.000 0.915 122 S HN 0.755 nan 8.310 nan 0.000 0.439 123 H N 0.511 119.597 119.070 0.027 0.000 2.423 123 H HA 0.078 4.634 4.556 -0.000 0.000 0.297 123 H C 2.148 177.444 175.328 -0.054 0.000 1.075 123 H CA 1.522 57.563 56.048 -0.012 0.000 1.342 123 H CB -0.186 29.558 29.762 -0.030 0.000 1.395 123 H HN 0.393 nan 8.280 nan 0.000 0.530 124 L N 0.240 121.451 121.223 -0.019 0.000 2.141 124 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 124 L C 2.857 179.564 176.870 -0.272 0.000 1.094 124 L CA 0.961 55.643 54.840 -0.262 0.000 0.763 124 L CB -0.285 41.447 42.059 -0.544 0.000 0.908 124 L HN 0.165 nan 8.230 nan 0.000 0.437 125 R N 0.122 120.634 120.500 0.019 0.000 2.148 125 R HA -0.151 4.189 4.340 -0.000 0.000 0.227 125 R C 2.048 178.374 176.300 0.043 0.000 1.103 125 R CA 1.044 57.264 56.100 0.199 0.000 0.983 125 R CB 0.050 30.523 30.300 0.289 0.000 0.874 125 R HN 0.466 nan 8.270 nan 0.000 0.451 126 Q N 0.180 119.934 119.800 -0.075 0.000 2.435 126 Q HA -0.023 4.317 4.340 -0.000 0.000 0.207 126 Q C 0.086 176.001 176.000 -0.142 0.000 0.956 126 Q CA -0.084 55.644 55.803 -0.125 0.000 0.917 126 Q CB -0.049 28.552 28.738 -0.228 0.000 0.997 126 Q HN 0.195 nan 8.270 nan 0.000 0.497 127 N N 2.549 121.152 118.700 -0.161 0.000 2.417 127 N HA -0.046 4.694 4.740 -0.000 0.000 0.272 127 N C -1.677 173.798 175.510 -0.058 0.000 1.304 127 N CA -0.778 52.190 53.050 -0.137 0.000 0.906 127 N CB 1.000 39.378 38.487 -0.181 0.000 1.135 127 N HN 0.051 nan 8.380 nan 0.000 0.483 128 P HA -0.110 nan 4.420 nan 0.000 0.219 128 P C 1.199 178.516 177.300 0.028 0.000 1.150 128 P CA 1.095 64.195 63.100 -0.001 0.000 0.814 128 P CB 0.245 31.942 31.700 -0.005 0.000 0.787 129 T N -0.401 114.166 114.554 0.021 0.000 2.896 129 T HA -0.044 4.306 4.350 -0.000 0.000 0.263 129 T C 1.824 176.595 174.700 0.119 0.000 1.050 129 T CA 1.494 63.631 62.100 0.063 0.000 1.140 129 T CB -0.893 68.006 68.868 0.052 0.000 0.877 129 T HN -0.062 nan 8.240 nan 0.000 0.457 130 V N -0.466 119.496 119.914 0.080 0.000 2.548 130 V HA 0.158 4.278 4.120 -0.000 0.000 0.249 130 V C 2.457 178.708 176.094 0.260 0.000 1.055 130 V CA 1.856 64.268 62.300 0.187 0.000 1.065 130 V CB -0.916 30.901 31.823 -0.009 0.000 0.681 130 V HN 0.383 nan 8.190 nan 0.000 0.462 131 K N 0.795 121.289 120.400 0.155 0.000 2.097 131 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 131 K C 2.235 178.924 176.600 0.149 0.000 1.049 131 K CA 1.580 57.960 56.287 0.156 0.000 0.933 131 K CB -0.434 32.122 32.500 0.094 0.000 0.717 131 K HN 0.594 nan 8.250 nan 0.000 0.442 132 A N 1.011 123.908 122.820 0.129 0.000 1.929 132 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 132 A C 1.754 179.414 177.584 0.127 0.000 1.176 132 A CA 1.332 53.432 52.037 0.106 0.000 0.628 132 A CB -0.321 18.730 19.000 0.085 0.000 0.816 132 A HN 0.386 nan 8.150 nan 0.000 0.444 133 E N -0.229 120.093 120.200 0.203 0.000 2.110 133 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 133 E C 1.768 178.461 176.600 0.155 0.000 0.988 133 E CA 1.156 57.700 56.400 0.241 0.000 0.804 133 E CB -0.261 29.736 29.700 0.495 0.000 0.745 133 E HN 0.685 nan 8.360 nan 0.000 0.458 134 I N 0.912 121.628 120.570 0.242 0.000 2.394 134 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 134 I C 2.440 178.591 176.117 0.056 0.000 1.136 134 I CA 0.692 62.111 61.300 0.199 0.000 1.425 134 I CB -0.178 38.019 38.000 0.328 0.000 1.079 134 I HN 0.092 nan 8.210 nan 0.000 0.425 135 A N 1.146 124.006 122.820 0.067 0.000 1.872 135 A HA -0.246 4.074 4.320 -0.000 0.000 0.214 135 A C 2.212 179.781 177.584 -0.026 0.000 1.187 135 A CA 1.742 53.795 52.037 0.027 0.000 0.614 135 A CB -0.631 18.395 19.000 0.043 0.000 0.826 135 A HN 0.547 nan 8.150 nan 0.000 0.442 136 Q N -0.321 119.463 119.800 -0.026 0.000 2.167 136 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 136 Q C 1.582 177.496 176.000 -0.143 0.000 0.970 136 Q CA 1.989 57.758 55.803 -0.056 0.000 0.855 136 Q CB -0.372 28.353 28.738 -0.020 0.000 0.911 136 Q HN 0.407 nan 8.270 nan 0.000 0.438 137 K N 0.268 120.515 120.400 -0.255 0.000 2.288 137 K HA 0.118 4.438 4.320 -0.000 0.000 0.201 137 K C 1.034 177.348 176.600 -0.477 0.000 1.048 137 K CA 0.983 56.958 56.287 -0.520 0.000 0.956 137 K CB -0.379 31.462 32.500 -1.097 0.000 0.746 137 K HN 0.524 nan 8.250 nan 0.000 0.461 138 G N -0.373 108.259 108.800 -0.280 0.000 2.160 138 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.251 138 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.251 138 G C 0.480 175.332 174.900 -0.079 0.000 1.008 138 G CA 0.511 45.524 45.100 -0.145 0.000 0.724 138 G HN 0.213 nan 8.290 nan 0.000 0.514 139 Y N 0.231 120.506 120.300 -0.042 0.000 2.207 139 Y HA 0.186 4.736 4.550 -0.000 0.000 0.287 139 Y C 2.690 178.581 175.900 -0.015 0.000 1.156 139 Y CA 1.945 60.024 58.100 -0.036 0.000 1.182 139 Y CB -0.665 37.766 38.460 -0.048 0.000 0.979 139 Y HN 1.284 nan 8.280 nan 0.000 0.521 140 G N -0.423 108.468 108.800 0.153 0.000 2.588 140 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.273 140 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.273 140 G C 1.017 175.967 174.900 0.083 0.000 1.211 140 G CA 1.259 46.412 45.100 0.088 0.000 0.958 140 G HN 0.464 nan 8.290 nan 0.000 0.543 141 E N 0.192 120.419 120.200 0.045 0.000 2.431 141 E HA 0.310 4.660 4.350 -0.000 0.000 0.200 141 E C 1.869 178.456 176.600 -0.021 0.000 0.995 141 E CA 0.943 57.346 56.400 0.004 0.000 0.915 141 E CB -0.028 29.664 29.700 -0.013 0.000 0.930 141 E HN 0.659 nan 8.360 nan 0.000 0.496 142 R N 0.938 121.444 120.500 0.009 0.000 4.902 142 R HA 0.206 4.546 4.340 -0.000 0.000 0.201 142 R C -0.507 175.726 176.300 -0.112 0.000 2.020 142 R CA -0.196 55.889 56.100 -0.024 0.000 1.674 142 R CB -0.475 29.840 30.300 0.025 0.000 1.349 142 R HN 0.207 nan 8.270 nan 0.000 0.813 143 V N 3.373 123.192 119.914 -0.158 0.000 2.461 143 V HA 0.160 4.280 4.120 -0.000 0.000 0.275 143 V C -1.484 174.431 176.094 -0.298 0.000 1.047 143 V CA -1.772 60.333 62.300 -0.325 0.000 0.955 143 V CB 1.029 32.815 31.823 -0.063 0.000 0.988 143 V HN 0.351 nan 8.190 nan 0.000 0.471 144 P HA 0.142 nan 4.420 nan 0.000 0.268 144 P C 0.640 177.918 177.300 -0.036 0.000 1.204 144 P CA -0.090 62.869 63.100 -0.235 0.000 0.768 144 P CB 1.238 32.776 31.700 -0.270 0.000 0.842 145 A N 4.229 127.028 122.820 -0.035 0.000 1.917 145 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 145 A C 2.342 180.026 177.584 0.167 0.000 1.182 145 A CA 2.215 54.299 52.037 0.079 0.000 0.633 145 A CB -1.729 17.285 19.000 0.024 0.000 0.819 145 A HN 0.642 nan 8.150 nan 0.000 0.448 146 G N -1.576 107.284 108.800 0.100 0.000 2.440 146 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 146 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 146 G C 1.461 176.504 174.900 0.238 0.000 1.154 146 G CA 1.181 46.362 45.100 0.136 0.000 0.767 146 G HN 0.504 nan 8.290 nan 0.000 0.552 147 F N 0.273 120.319 119.950 0.160 0.000 2.206 147 F HA 0.140 4.667 4.527 -0.000 0.000 0.298 147 F C 2.158 178.178 175.800 0.366 0.000 1.090 147 F CA 1.024 59.190 58.000 0.276 0.000 1.323 147 F CB -0.209 38.919 39.000 0.213 0.000 1.028 147 F HN 0.153 nan 8.300 nan 0.000 0.492 148 F N 0.510 120.648 119.950 0.313 0.000 2.126 148 F HA -0.170 4.357 4.527 0.000 0.000 0.299 148 F C 2.005 177.836 175.800 0.051 0.000 1.096 148 F CA 1.773 59.885 58.000 0.187 0.000 1.255 148 F CB -0.269 38.805 39.000 0.124 0.000 0.997 148 F HN -0.134 nan 8.300 nan 0.000 0.479 149 V N -0.780 119.148 119.914 0.024 0.000 3.514 149 V HA 0.005 4.125 4.120 -0.000 0.000 0.301 149 V C 1.554 177.606 176.094 -0.070 0.000 1.346 149 V CA 0.316 62.551 62.300 -0.109 0.000 1.156 149 V CB -1.967 29.877 31.823 0.036 0.000 1.029 149 V HN 0.594 nan 8.190 nan 0.000 0.428 150 Y N 0.716 120.920 120.300 -0.160 0.000 2.333 150 Y HA 0.126 4.676 4.550 0.000 0.000 0.290 150 Y C -0.547 175.279 175.900 -0.123 0.000 1.144 150 Y CA 1.063 59.071 58.100 -0.153 0.000 1.228 150 Y CB -1.861 36.442 38.460 -0.262 0.000 0.985 150 Y HN 0.362 nan 8.280 nan 0.000 0.542 151 P HA -0.191 nan 4.420 nan 0.000 0.220 151 P C 2.042 179.266 177.300 -0.127 0.000 1.148 151 P CA 2.064 64.913 63.100 -0.418 0.000 0.803 151 P CB -0.132 31.287 31.700 -0.468 0.000 0.782 152 V N -1.830 118.040 119.914 -0.074 0.000 2.453 152 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 152 V C 2.277 178.444 176.094 0.122 0.000 1.048 152 V CA 2.225 64.555 62.300 0.051 0.000 1.049 152 V CB -1.798 30.066 31.823 0.068 0.000 0.672 152 V HN 0.184 nan 8.190 nan 0.000 0.457 153 S N -0.645 115.102 115.700 0.079 0.000 2.402 153 S HA -0.266 4.204 4.470 -0.000 0.000 0.229 153 S C 2.096 176.744 174.600 0.081 0.000 1.021 153 S CA 1.724 59.963 58.200 0.065 0.000 0.974 153 S CB -0.657 62.583 63.200 0.067 0.000 0.800 153 S HN 0.735 nan 8.310 nan 0.000 0.484 154 Q N 0.657 120.522 119.800 0.108 0.000 2.123 154 Q HA 0.087 4.427 4.340 -0.000 0.000 0.199 154 Q C 2.527 178.593 176.000 0.110 0.000 0.966 154 Q CA 1.168 57.040 55.803 0.115 0.000 0.845 154 Q CB -0.451 28.364 28.738 0.129 0.000 0.907 154 Q HN 0.783 nan 8.270 nan 0.000 0.439 155 A N 0.740 123.637 122.820 0.127 0.000 1.933 155 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 155 A C 2.209 179.985 177.584 0.319 0.000 1.175 155 A CA 1.564 53.710 52.037 0.182 0.000 0.628 155 A CB -0.651 18.433 19.000 0.140 0.000 0.814 155 A HN 0.442 nan 8.150 nan 0.000 0.444 156 A N 0.119 123.085 122.820 0.243 0.000 1.902 156 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 156 A C 1.780 179.284 177.584 -0.133 0.000 1.181 156 A CA 1.814 53.781 52.037 -0.116 0.000 0.623 156 A CB -0.536 18.303 19.000 -0.269 0.000 0.818 156 A HN 0.482 nan 8.150 nan 0.000 0.443 157 D N 0.226 120.611 120.400 -0.024 0.000 2.097 157 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 157 D C 1.962 178.320 176.300 0.097 0.000 0.989 157 D CA 1.258 55.277 54.000 0.032 0.000 0.827 157 D CB -0.311 40.589 40.800 0.167 0.000 0.966 157 D HN 0.337 nan 8.370 nan 0.000 0.456 158 I N 1.477 122.112 120.570 0.108 0.000 2.142 158 I HA -0.198 3.972 4.170 -0.000 0.000 0.240 158 I C 2.598 178.744 176.117 0.048 0.000 1.078 158 I CA 0.818 62.178 61.300 0.100 0.000 1.343 158 I CB -1.542 36.505 38.000 0.078 0.000 1.046 158 I HN -0.114 nan 8.210 nan 0.000 0.405 159 A N 0.811 123.659 122.820 0.048 0.000 1.933 159 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 159 A C 2.551 180.069 177.584 -0.110 0.000 1.175 159 A CA 2.088 54.132 52.037 0.013 0.000 0.628 159 A CB -0.794 18.307 19.000 0.169 0.000 0.814 159 A HN 0.440 nan 8.150 nan 0.000 0.444 160 A N -1.140 121.541 122.820 -0.232 0.000 1.898 160 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 160 A C 1.823 179.199 177.584 -0.346 0.000 1.181 160 A CA 1.229 53.040 52.037 -0.377 0.000 0.620 160 A CB -0.704 17.944 19.000 -0.587 0.000 0.819 160 A HN 0.511 nan 8.150 nan 0.000 0.442 161 F N -0.010 119.890 119.950 -0.083 0.000 2.802 161 F HA 0.268 4.795 4.527 -0.000 0.000 0.300 161 F C 1.785 177.448 175.800 -0.227 0.000 1.168 161 F CA 0.532 58.451 58.000 -0.134 0.000 1.433 161 F CB -0.066 38.855 39.000 -0.131 0.000 1.115 161 F HN 0.372 nan 8.300 nan 0.000 0.582 162 G N 1.277 110.057 108.800 -0.033 0.000 2.273 162 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.280 162 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.280 162 G C 0.226 175.074 174.900 -0.087 0.000 1.047 162 G CA -0.034 45.028 45.100 -0.064 0.000 0.869 162 G HN 0.629 nan 8.290 nan 0.000 0.502 163 A N -0.195 122.585 122.820 -0.067 0.000 2.450 163 A HA 0.697 5.017 4.320 -0.000 0.000 0.255 163 A C 1.479 179.034 177.584 -0.048 0.000 1.096 163 A CA 1.165 53.154 52.037 -0.079 0.000 0.778 163 A CB 0.404 19.378 19.000 -0.043 0.000 1.031 163 A HN 1.525 nan 8.150 nan 0.000 0.494 164 T N 0.372 114.895 114.554 -0.051 0.000 3.023 164 T HA 0.388 4.738 4.350 -0.000 0.000 0.253 164 T C 0.197 174.882 174.700 -0.024 0.000 1.038 164 T CA 0.064 62.145 62.100 -0.032 0.000 0.962 164 T CB -0.106 68.743 68.868 -0.031 0.000 1.018 164 T HN 0.429 nan 8.240 nan 0.000 0.521 165 L N 2.457 123.663 121.223 -0.028 0.000 2.470 165 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 165 L C -1.566 175.295 176.870 -0.015 0.000 0.964 165 L CA -1.204 53.625 54.840 -0.018 0.000 0.839 165 L CB 2.369 44.417 42.059 -0.018 0.000 1.276 165 L HN 0.188 nan 8.230 nan 0.000 0.403 166 V N 2.398 122.309 119.914 -0.005 0.000 2.419 166 V HA 0.552 4.672 4.120 -0.000 0.000 0.287 166 V C -2.630 173.467 176.094 0.005 0.000 1.017 166 V CA -2.254 60.047 62.300 0.002 0.000 0.844 166 V CB 1.170 33.000 31.823 0.012 0.000 1.011 166 V HN 0.563 nan 8.190 nan 0.000 0.429 167 P HA 0.259 nan 4.420 nan 0.000 0.262 167 P C -0.530 176.779 177.300 0.014 0.000 1.182 167 P CA 0.462 63.565 63.100 0.005 0.000 0.761 167 P CB 1.094 32.795 31.700 0.001 0.000 0.795 168 V N 3.332 123.254 119.914 0.013 0.000 2.932 168 V HA 0.698 4.818 4.120 -0.000 0.000 0.307 168 V C 0.053 176.158 176.094 0.018 0.000 1.147 168 V CA -0.502 61.810 62.300 0.020 0.000 0.951 168 V CB 2.486 34.319 31.823 0.018 0.000 1.031 168 V HN 0.656 nan 8.190 nan 0.000 0.426 169 G N 2.025 110.840 108.800 0.025 0.000 2.437 169 G HA2 0.407 4.367 3.960 -0.000 0.000 0.319 169 G HA3 0.407 4.367 3.960 -0.000 0.000 0.319 169 G C 0.606 175.519 174.900 0.022 0.000 1.158 169 G CA 0.248 45.362 45.100 0.023 0.000 0.899 169 G HN 0.883 nan 8.290 nan 0.000 0.502 170 D N 0.310 120.721 120.400 0.019 0.000 2.354 170 D HA -0.132 4.508 4.640 -0.000 0.000 0.216 170 D C 0.803 177.116 176.300 0.021 0.000 0.970 170 D CA 0.740 54.750 54.000 0.017 0.000 0.905 170 D CB 0.137 40.945 40.800 0.014 0.000 0.903 170 D HN 0.303 nan 8.370 nan 0.000 0.508 171 D N 0.189 120.607 120.400 0.030 0.000 2.249 171 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 171 D C 1.248 177.573 176.300 0.041 0.000 0.962 171 D CA 0.676 54.699 54.000 0.039 0.000 0.860 171 D CB 0.184 41.015 40.800 0.052 0.000 0.955 171 D HN 0.256 nan 8.370 nan 0.000 0.505 172 Q N -0.065 119.760 119.800 0.040 0.000 2.280 172 Q HA 0.227 4.567 4.340 -0.000 0.000 0.201 172 Q C 1.953 177.966 176.000 0.021 0.000 0.890 172 Q CA -0.102 55.725 55.803 0.041 0.000 0.947 172 Q CB 0.276 29.046 28.738 0.054 0.000 1.081 172 Q HN 0.225 nan 8.270 nan 0.000 0.502 173 L N 1.396 122.628 121.223 0.014 0.000 2.046 173 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 173 L C -0.620 176.248 176.870 -0.003 0.000 1.077 173 L CA 1.190 56.034 54.840 0.006 0.000 0.747 173 L CB -1.057 41.006 42.059 0.006 0.000 0.896 173 L HN 0.217 nan 8.230 nan 0.000 0.432 174 P HA -0.213 nan 4.420 nan 0.000 0.221 174 P C 1.713 178.990 177.300 -0.039 0.000 1.150 174 P CA 1.254 64.339 63.100 -0.024 0.000 0.800 174 P CB -0.131 31.547 31.700 -0.038 0.000 0.787 175 M N -0.103 119.472 119.600 -0.042 0.000 2.132 175 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 175 M C 1.862 178.146 176.300 -0.027 0.000 1.065 175 M CA 1.448 56.714 55.300 -0.056 0.000 1.122 175 M CB -1.514 31.068 32.600 -0.029 0.000 1.365 175 M HN -0.104 nan 8.290 nan 0.000 0.411 176 L N 0.660 121.877 121.223 -0.009 0.000 2.005 176 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 176 L C 2.128 178.990 176.870 -0.013 0.000 1.072 176 L CA 2.441 57.278 54.840 -0.004 0.000 0.744 176 L CB -1.250 40.810 42.059 0.003 0.000 0.895 176 L HN 0.361 nan 8.230 nan 0.000 0.433 177 E N 0.041 120.234 120.200 -0.011 0.000 2.118 177 E HA -0.308 4.042 4.350 -0.000 0.000 0.195 177 E C 2.260 178.849 176.600 -0.019 0.000 0.992 177 E CA 1.788 58.182 56.400 -0.011 0.000 0.804 177 E CB -0.253 29.448 29.700 0.002 0.000 0.741 177 E HN 0.599 nan 8.360 nan 0.000 0.458 178 Q N -0.895 118.893 119.800 -0.020 0.000 2.224 178 Q HA -0.107 4.233 4.340 -0.000 0.000 0.203 178 Q C 1.678 177.633 176.000 -0.076 0.000 0.970 178 Q CA 1.637 57.420 55.803 -0.034 0.000 0.865 178 Q CB 0.032 28.752 28.738 -0.030 0.000 0.922 178 Q HN 0.314 nan 8.270 nan 0.000 0.445 179 T N 0.561 115.079 114.554 -0.059 0.000 2.737 179 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 179 T C 1.664 176.309 174.700 -0.093 0.000 1.038 179 T CA 0.812 62.872 62.100 -0.067 0.000 1.144 179 T CB -0.046 68.815 68.868 -0.013 0.000 0.866 179 T HN 0.263 nan 8.240 nan 0.000 0.434 180 R N 1.313 121.776 120.500 -0.061 0.000 2.091 180 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 180 R C 2.321 178.573 176.300 -0.081 0.000 1.136 180 R CA 1.222 57.288 56.100 -0.058 0.000 0.959 180 R CB -0.428 29.850 30.300 -0.037 0.000 0.856 180 R HN 0.589 nan 8.270 nan 0.000 0.437 181 E N 0.306 120.449 120.200 -0.096 0.000 2.106 181 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 181 E C 2.152 178.657 176.600 -0.158 0.000 0.984 181 E CA 0.786 57.114 56.400 -0.120 0.000 0.806 181 E CB -0.066 29.549 29.700 -0.143 0.000 0.750 181 E HN 0.316 nan 8.360 nan 0.000 0.458 182 I N 0.606 121.047 120.570 -0.215 0.000 2.252 182 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 182 I C 2.402 178.327 176.117 -0.319 0.000 1.102 182 I CA 0.618 61.715 61.300 -0.339 0.000 1.385 182 I CB -0.149 37.510 38.000 -0.568 0.000 1.064 182 I HN -0.037 nan 8.210 nan 0.000 0.414 183 V N 0.846 120.607 119.914 -0.254 0.000 2.332 183 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 183 V C 2.647 178.734 176.094 -0.012 0.000 1.055 183 V CA 1.971 64.197 62.300 -0.123 0.000 1.038 183 V CB -0.746 31.035 31.823 -0.070 0.000 0.651 183 V HN 0.398 nan 8.190 nan 0.000 0.450 184 R N -0.200 120.273 120.500 -0.045 0.000 2.073 184 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 184 R C 2.505 178.789 176.300 -0.028 0.000 1.134 184 R CA 2.080 58.164 56.100 -0.027 0.000 0.952 184 R CB -0.232 30.038 30.300 -0.051 0.000 0.850 184 R HN 0.365 nan 8.270 nan 0.000 0.433 185 R N -0.215 120.248 120.500 -0.062 0.000 2.096 185 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 185 R C 1.957 178.215 176.300 -0.070 0.000 1.127 185 R CA 1.628 57.674 56.100 -0.089 0.000 0.968 185 R CB -0.734 29.498 30.300 -0.114 0.000 0.861 185 R HN 0.268 nan 8.270 nan 0.000 0.440 186 F N 1.060 120.937 119.950 -0.121 0.000 2.146 186 F HA -0.110 4.416 4.527 -0.000 0.000 0.298 186 F C 1.543 177.353 175.800 0.017 0.000 1.096 186 F CA 1.608 59.614 58.000 0.010 0.000 1.275 186 F CB -0.302 38.781 39.000 0.138 0.000 1.008 186 F HN 0.097 nan 8.300 nan 0.000 0.480 187 N N 0.747 119.625 118.700 0.297 0.000 2.188 187 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 187 N C 1.989 177.500 175.510 0.001 0.000 1.018 187 N CA 1.463 54.627 53.050 0.190 0.000 0.858 187 N CB -0.802 37.770 38.487 0.142 0.000 0.989 187 N HN 0.417 nan 8.380 nan 0.000 0.426 188 A N 0.371 123.151 122.820 -0.066 0.000 1.929 188 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 188 A C 2.152 179.609 177.584 -0.212 0.000 1.176 188 A CA 0.807 52.776 52.037 -0.114 0.000 0.628 188 A CB -0.430 18.507 19.000 -0.105 0.000 0.816 188 A HN 0.130 nan 8.150 nan 0.000 0.444 189 L N -2.040 118.950 121.223 -0.388 0.000 2.131 189 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 189 L C 1.965 178.414 176.870 -0.701 0.000 1.087 189 L CA 1.637 56.088 54.840 -0.648 0.000 0.767 189 L CB -0.677 40.746 42.059 -1.060 0.000 0.917 189 L HN 0.579 nan 8.230 nan 0.000 0.441 190 Y N -1.809 118.294 120.300 -0.328 0.000 2.680 190 Y HA 0.623 5.174 4.550 0.000 0.000 0.217 190 Y C 0.711 176.509 175.900 -0.170 0.000 1.016 190 Y CA -0.308 57.588 58.100 -0.340 0.000 1.430 190 Y CB -0.174 37.858 38.460 -0.712 0.000 1.168 190 Y HN -0.112 nan 8.280 nan 0.000 0.486 191 A N 0.442 123.309 122.820 0.079 0.000 2.540 191 A HA 0.392 4.712 4.320 -0.000 0.000 0.297 191 A C -2.870 174.823 177.584 0.181 0.000 1.056 191 A CA -1.414 50.685 52.037 0.104 0.000 0.700 191 A CB 0.742 19.805 19.000 0.105 0.000 1.280 191 A HN 0.125 nan 8.150 nan 0.000 0.398 192 P HA 0.087 nan 4.420 nan 0.000 0.238 192 P C 0.169 177.543 177.300 0.124 0.000 1.679 192 P CA 0.542 63.714 63.100 0.120 0.000 1.080 192 P CB 0.214 31.951 31.700 0.063 0.000 1.961 193 V N 1.743 121.770 119.914 0.188 0.000 3.643 193 V HA 0.112 4.231 4.120 -0.000 0.000 0.280 193 V C 1.116 177.250 176.094 0.067 0.000 1.351 193 V CA 0.394 62.774 62.300 0.133 0.000 1.073 193 V CB 0.100 32.030 31.823 0.178 0.000 0.863 193 V HN 0.274 nan 8.190 nan 0.000 0.436 194 L N 0.731 121.991 121.223 0.063 0.000 2.322 194 L HA 0.710 5.050 4.340 -0.000 0.000 0.279 194 L C 0.284 177.158 176.870 0.007 0.000 1.036 194 L CA -0.444 54.392 54.840 -0.007 0.000 0.807 194 L CB 1.495 43.517 42.059 -0.061 0.000 1.226 194 L HN 0.118 nan 8.230 nan 0.000 0.433 195 A N 2.336 125.151 122.820 -0.009 0.000 2.363 195 A HA 0.238 4.558 4.320 -0.000 0.000 0.270 195 A C -0.042 177.537 177.584 -0.009 0.000 1.121 195 A CA -0.342 51.690 52.037 -0.008 0.000 0.800 195 A CB 0.397 19.387 19.000 -0.017 0.000 1.052 195 A HN 0.787 nan 8.150 nan 0.000 0.493 196 E N 3.781 123.977 120.200 -0.007 0.000 2.259 196 E HA 0.285 4.635 4.350 -0.000 0.000 0.281 196 E C -2.224 174.369 176.600 -0.012 0.000 1.037 196 E CA -1.832 54.562 56.400 -0.011 0.000 0.854 196 E CB 0.746 30.439 29.700 -0.011 0.000 1.051 196 E HN 0.482 nan 8.360 nan 0.000 0.409 197 P HA 0.076 nan 4.420 nan 0.000 0.278 197 P C -1.159 176.135 177.300 -0.010 0.000 1.238 197 P CA -0.171 62.923 63.100 -0.010 0.000 0.794 197 P CB 1.088 32.786 31.700 -0.003 0.000 0.955 198 Q N 0.676 120.470 119.800 -0.009 0.000 2.306 198 Q HA 0.640 4.980 4.340 -0.000 0.000 0.265 198 Q C -0.296 175.701 176.000 -0.005 0.000 1.022 198 Q CA -0.994 54.805 55.803 -0.008 0.000 0.853 198 Q CB 2.258 30.991 28.738 -0.008 0.000 1.327 198 Q HN 0.532 nan 8.270 nan 0.000 0.449 199 A N 1.811 124.628 122.820 -0.003 0.000 2.322 199 A HA 0.220 4.540 4.320 -0.000 0.000 0.269 199 A C -0.491 177.092 177.584 -0.002 0.000 1.094 199 A CA -0.251 51.786 52.037 -0.001 0.000 0.807 199 A CB 0.776 19.777 19.000 0.001 0.000 1.047 199 A HN 0.619 nan 8.150 nan 0.000 0.487 200 Q N 2.641 122.440 119.800 -0.000 0.000 2.607 200 Q HA 0.298 4.638 4.340 -0.000 0.000 0.247 200 Q C -1.341 174.659 176.000 0.001 0.000 1.033 200 Q CA -0.278 55.524 55.803 -0.001 0.000 0.769 200 Q CB 0.709 29.445 28.738 -0.003 0.000 1.169 200 Q HN 0.813 nan 8.270 nan 0.000 0.508 201 L N 2.899 124.123 121.223 0.001 0.000 2.525 201 L HA -0.028 4.312 4.340 -0.000 0.000 0.278 201 L C 0.684 177.555 176.870 0.001 0.000 1.218 201 L CA 1.029 55.871 54.840 0.002 0.000 0.878 201 L CB 0.387 42.447 42.059 0.001 0.000 1.127 201 L HN 1.034 nan 8.230 nan 0.000 0.492 202 S N 2.453 118.155 115.700 0.004 0.000 2.853 202 S HA -0.323 4.147 4.470 -0.000 0.000 0.636 202 S C 0.205 174.803 174.600 -0.002 0.000 3.113 202 S CA 0.992 59.193 58.200 0.003 0.000 3.314 202 S CB -0.275 62.925 63.200 0.001 0.000 0.332 202 S HN 1.227 nan 8.310 nan 0.000 1.797 203 R N -1.041 119.455 120.500 -0.007 0.000 2.493 203 R HA 0.632 4.972 4.340 -0.000 0.000 0.404 203 R C 0.700 176.984 176.300 -0.026 0.000 0.834 203 R CA 0.479 56.568 56.100 -0.017 0.000 1.056 203 R CB -1.215 29.076 30.300 -0.014 0.000 1.620 203 R HN 2.381 nan 8.270 nan 0.000 0.570 204 V N -2.054 117.849 119.914 -0.018 0.000 3.665 204 V HA -0.166 3.954 4.120 -0.000 0.000 0.523 204 V C -2.209 173.876 176.094 -0.016 0.000 0.682 204 V CA -0.754 61.534 62.300 -0.019 0.000 2.080 204 V CB -1.178 30.625 31.823 -0.032 0.000 2.492 204 V HN 0.549 nan 8.190 nan 0.000 0.514 205 P HA 0.043 nan 4.420 nan 0.000 0.267 205 P C 0.130 177.429 177.300 -0.003 0.000 1.175 205 P CA 0.380 63.480 63.100 0.001 0.000 0.763 205 P CB 0.267 31.973 31.700 0.010 0.000 0.795 206 R N 2.772 123.278 120.500 0.010 0.000 2.643 206 R HA 0.150 4.490 4.340 -0.000 0.000 0.270 206 R C -0.341 175.972 176.300 0.022 0.000 1.061 206 R CA -0.564 55.543 56.100 0.012 0.000 1.107 206 R CB 0.030 30.343 30.300 0.022 0.000 0.999 206 R HN 0.314 nan 8.270 nan 0.000 0.460 207 L N 6.821 128.052 121.223 0.014 0.000 2.410 207 L HA 0.267 4.607 4.340 -0.000 0.000 0.273 207 L C -1.946 174.986 176.870 0.103 0.000 1.152 207 L CA -1.255 53.607 54.840 0.036 0.000 0.855 207 L CB 0.733 42.767 42.059 -0.042 0.000 1.129 207 L HN 0.669 nan 8.230 nan 0.000 0.463 208 P HA 0.251 nan 4.420 nan 0.000 0.276 208 P C -0.363 177.089 177.300 0.253 0.000 1.261 208 P CA -0.532 62.676 63.100 0.179 0.000 0.800 208 P CB 0.763 32.560 31.700 0.162 0.000 1.066 209 G N 0.301 109.171 108.800 0.117 0.000 2.616 209 G HA2 0.189 4.149 3.960 -0.000 0.000 0.268 209 G HA3 0.189 4.149 3.960 -0.000 0.000 0.268 209 G C 0.949 175.893 174.900 0.074 0.000 1.213 209 G CA -0.548 44.609 45.100 0.094 0.000 0.926 209 G HN 0.357 nan 8.290 nan 0.000 0.523 210 L N 0.658 121.905 121.223 0.039 0.000 2.079 210 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 210 L C 2.368 179.198 176.870 -0.065 0.000 1.081 210 L CA 1.943 56.736 54.840 -0.078 0.000 0.752 210 L CB -0.731 41.310 42.059 -0.030 0.000 0.896 210 L HN 0.756 nan 8.230 nan 0.000 0.433 211 D N -1.694 118.682 120.400 -0.040 0.000 2.319 211 D HA 0.119 4.759 4.640 -0.000 0.000 0.230 211 D C 1.506 177.669 176.300 -0.229 0.000 1.094 211 D CA 0.679 54.649 54.000 -0.051 0.000 0.856 211 D CB -0.287 40.477 40.800 -0.059 0.000 0.915 211 D HN 0.312 nan 8.370 nan 0.000 0.517 212 G N -0.156 108.562 108.800 -0.136 0.000 2.179 212 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 212 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 212 G C 0.231 175.027 174.900 -0.174 0.000 0.977 212 G CA 0.208 45.200 45.100 -0.180 0.000 0.641 212 G HN 0.488 nan 8.290 nan 0.000 0.533 213 Q N -0.545 119.171 119.800 -0.141 0.000 2.492 213 Q HA 0.540 4.880 4.340 -0.000 0.000 0.238 213 Q C 1.929 177.909 176.000 -0.033 0.000 1.045 213 Q CA 0.126 55.873 55.803 -0.095 0.000 0.934 213 Q CB 0.603 29.296 28.738 -0.076 0.000 1.276 213 Q HN 0.576 nan 8.270 nan 0.000 0.521 214 A N 1.958 124.766 122.820 -0.020 0.000 1.972 214 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 214 A C 0.779 178.374 177.584 0.018 0.000 1.169 214 A CA 1.390 53.431 52.037 0.007 0.000 0.635 214 A CB 0.018 19.023 19.000 0.007 0.000 0.810 214 A HN 0.563 nan 8.150 nan 0.000 0.446 215 K N -0.604 119.801 120.400 0.008 0.000 2.270 215 K HA 0.577 4.897 4.320 -0.000 0.000 0.255 215 K C -0.823 175.770 176.600 -0.012 0.000 0.936 215 K CA -0.721 55.571 56.287 0.009 0.000 0.809 215 K CB 1.160 33.670 32.500 0.016 0.000 1.131 215 K HN 0.272 nan 8.250 nan 0.000 0.427 216 M N 3.143 122.720 119.600 -0.039 0.000 2.209 216 M HA 0.276 4.756 4.480 -0.000 0.000 0.355 216 M C -1.266 174.904 176.300 -0.217 0.000 1.171 216 M CA 0.129 55.340 55.300 -0.149 0.000 1.069 216 M CB 1.320 33.780 32.600 -0.234 0.000 1.622 216 M HN 0.640 nan 8.290 nan 0.000 0.459 217 S N 3.179 118.768 115.700 -0.186 0.000 2.542 217 S HA 0.235 4.705 4.470 -0.000 0.000 0.276 217 S C 0.089 174.672 174.600 -0.028 0.000 1.148 217 S CA -0.856 57.307 58.200 -0.061 0.000 0.886 217 S CB 1.640 64.857 63.200 0.029 0.000 1.109 217 S HN 0.967 nan 8.310 nan 0.000 0.458 218 K N 2.283 122.717 120.400 0.058 0.000 2.147 218 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 218 K C 1.789 178.411 176.600 0.037 0.000 1.049 218 K CA 2.227 58.549 56.287 0.058 0.000 0.936 218 K CB -0.587 31.975 32.500 0.103 0.000 0.722 218 K HN 0.527 nan 8.250 nan 0.000 0.446 219 S N 0.882 116.609 115.700 0.045 0.000 2.368 219 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 219 S C 2.007 176.613 174.600 0.010 0.000 1.029 219 S CA 0.795 59.013 58.200 0.030 0.000 0.988 219 S CB -0.172 63.051 63.200 0.038 0.000 0.838 219 S HN 0.419 nan 8.310 nan 0.000 0.462 220 L N 0.901 122.126 121.223 0.003 0.000 2.552 220 L HA 0.207 4.547 4.340 -0.000 0.000 0.227 220 L C 1.755 178.617 176.870 -0.013 0.000 1.146 220 L CA 0.434 55.268 54.840 -0.010 0.000 0.858 220 L CB -0.909 41.139 42.059 -0.018 0.000 0.969 220 L HN 0.588 nan 8.230 nan 0.000 0.451 221 G N 1.941 110.735 108.800 -0.009 0.000 2.198 221 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 221 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 221 G C 0.150 175.041 174.900 -0.014 0.000 1.025 221 G CA 0.634 45.730 45.100 -0.008 0.000 0.769 221 G HN 0.667 nan 8.290 nan 0.000 0.507 222 N N -0.937 117.746 118.700 -0.028 0.000 2.497 222 N HA 0.620 5.360 4.740 -0.000 0.000 0.284 222 N C 0.098 175.585 175.510 -0.038 0.000 1.459 222 N CA 0.293 53.327 53.050 -0.026 0.000 0.899 222 N CB 0.635 39.105 38.487 -0.029 0.000 1.316 222 N HN 0.985 nan 8.380 nan 0.000 0.500 223 A N 0.152 122.938 122.820 -0.056 0.000 2.384 223 A HA 0.784 5.104 4.320 -0.000 0.000 0.312 223 A C -0.807 176.770 177.584 -0.012 0.000 1.113 223 A CA -0.754 51.220 52.037 -0.104 0.000 0.779 223 A CB 1.158 20.004 19.000 -0.256 0.000 1.307 223 A HN 0.285 nan 8.150 nan 0.000 0.436 224 I N 1.841 122.420 120.570 0.015 0.000 2.354 224 I HA 0.447 4.617 4.170 -0.000 0.000 0.286 224 I C 0.661 176.826 176.117 0.079 0.000 1.007 224 I CA -0.286 61.041 61.300 0.045 0.000 1.167 224 I CB 1.523 39.552 38.000 0.050 0.000 1.320 224 I HN 0.758 nan 8.210 nan 0.000 0.458 225 A N 5.578 128.446 122.820 0.081 0.000 2.322 225 A HA 0.365 4.685 4.320 -0.000 0.000 0.269 225 A C 0.832 178.448 177.584 0.055 0.000 1.094 225 A CA -0.389 51.712 52.037 0.108 0.000 0.807 225 A CB 0.576 19.623 19.000 0.079 0.000 1.047 225 A HN 0.719 nan 8.150 nan 0.000 0.487 226 L N 2.179 123.433 121.223 0.052 0.000 2.191 226 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 226 L C 2.465 179.335 176.870 0.001 0.000 1.103 226 L CA 2.385 57.232 54.840 0.011 0.000 0.769 226 L CB -0.772 41.293 42.059 0.011 0.000 0.908 226 L HN 0.881 nan 8.230 nan 0.000 0.438 227 G N -2.131 106.673 108.800 0.007 0.000 2.880 227 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.209 227 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.209 227 G C 0.326 175.227 174.900 0.002 0.000 1.157 227 G CA -0.247 44.855 45.100 0.002 0.000 0.779 227 G HN 0.236 nan 8.290 nan 0.000 0.539 228 D N 1.424 121.826 120.400 0.004 0.000 2.455 228 D HA 0.179 4.819 4.640 -0.000 0.000 0.241 228 D C 1.095 177.392 176.300 -0.006 0.000 1.138 228 D CA 0.244 54.245 54.000 0.002 0.000 0.877 228 D CB 1.407 42.210 40.800 0.005 0.000 1.187 228 D HN 0.275 nan 8.370 nan 0.000 0.451 229 S N 0.781 116.478 115.700 -0.005 0.000 2.573 229 S HA 0.193 4.663 4.470 -0.000 0.000 0.277 229 S C 1.350 175.943 174.600 -0.012 0.000 1.346 229 S CA -0.172 58.023 58.200 -0.008 0.000 1.034 229 S CB 1.338 64.535 63.200 -0.006 0.000 0.879 229 S HN 0.474 nan 8.310 nan 0.000 0.528 230 A N 1.587 124.398 122.820 -0.015 0.000 1.978 230 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 230 A C 1.777 179.352 177.584 -0.015 0.000 1.170 230 A CA 2.155 54.181 52.037 -0.019 0.000 0.636 230 A CB -1.442 17.547 19.000 -0.018 0.000 0.810 230 A HN 1.075 nan 8.150 nan 0.000 0.448 231 D N -0.561 119.832 120.400 -0.011 0.000 2.095 231 D HA -0.218 4.422 4.640 -0.000 0.000 0.192 231 D C 1.778 178.073 176.300 -0.008 0.000 0.990 231 D CA 1.734 55.729 54.000 -0.009 0.000 0.836 231 D CB -0.293 40.503 40.800 -0.006 0.000 0.979 231 D HN 0.298 nan 8.370 nan 0.000 0.447 232 E N -0.120 120.076 120.200 -0.006 0.000 2.114 232 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 232 E C 2.456 179.054 176.600 -0.004 0.000 1.008 232 E CA 1.030 57.428 56.400 -0.003 0.000 0.810 232 E CB -0.577 29.122 29.700 -0.001 0.000 0.739 232 E HN 0.334 nan 8.360 nan 0.000 0.456 233 V N 1.520 121.429 119.914 -0.008 0.000 2.255 233 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 233 V C 2.522 178.610 176.094 -0.010 0.000 1.051 233 V CA 2.072 64.366 62.300 -0.010 0.000 1.018 233 V CB -1.131 30.677 31.823 -0.025 0.000 0.641 233 V HN 0.300 nan 8.190 nan 0.000 0.445 234 A N 0.091 122.902 122.820 -0.015 0.000 1.884 234 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 234 A C 2.374 179.950 177.584 -0.013 0.000 1.197 234 A CA 2.487 54.515 52.037 -0.016 0.000 0.637 234 A CB -0.637 18.354 19.000 -0.014 0.000 0.827 234 A HN 0.543 nan 8.150 nan 0.000 0.450 235 R N -0.539 119.956 120.500 -0.009 0.000 2.091 235 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 235 R C 2.316 178.611 176.300 -0.008 0.000 1.136 235 R CA 1.734 57.830 56.100 -0.007 0.000 0.959 235 R CB -0.312 29.985 30.300 -0.004 0.000 0.856 235 R HN 0.545 nan 8.270 nan 0.000 0.437 236 K N 0.183 120.581 120.400 -0.004 0.000 2.057 236 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 236 K C 2.086 178.676 176.600 -0.016 0.000 1.049 236 K CA 1.232 57.518 56.287 -0.002 0.000 0.931 236 K CB -0.096 32.413 32.500 0.014 0.000 0.714 236 K HN -0.001 nan 8.250 nan 0.000 0.440 237 V N 2.127 122.030 119.914 -0.019 0.000 2.343 237 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 237 V C 2.282 178.339 176.094 -0.062 0.000 1.051 237 V CA 1.606 63.876 62.300 -0.049 0.000 1.036 237 V CB -0.439 31.360 31.823 -0.040 0.000 0.654 237 V HN 0.381 nan 8.190 nan 0.000 0.451 238 M N 0.402 119.979 119.600 -0.038 0.000 2.279 238 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 238 M C 2.021 178.304 176.300 -0.028 0.000 1.062 238 M CA 1.978 57.259 55.300 -0.032 0.000 1.099 238 M CB -1.125 31.464 32.600 -0.018 0.000 1.394 238 M HN 0.441 nan 8.290 nan 0.000 0.426 239 G N 0.313 109.099 108.800 -0.024 0.000 3.088 239 G HA2 0.247 4.207 3.960 -0.000 0.000 0.212 239 G HA3 0.247 4.207 3.960 -0.000 0.000 0.212 239 G C 0.587 175.479 174.900 -0.014 0.000 1.173 239 G CA -0.324 44.769 45.100 -0.013 0.000 0.779 239 G HN 0.283 nan 8.290 nan 0.000 0.540 240 M N 0.579 120.151 119.600 -0.046 0.000 2.245 240 M HA 0.195 4.674 4.480 -0.000 0.000 0.344 240 M C 0.207 176.505 176.300 -0.002 0.000 1.170 240 M CA -0.662 54.602 55.300 -0.060 0.000 1.135 240 M CB 0.728 33.224 32.600 -0.174 0.000 1.574 240 M HN 0.241 nan 8.290 nan 0.000 0.452 241 Y N 2.634 122.877 120.300 -0.094 0.000 2.550 241 Y HA 0.036 4.586 4.550 -0.000 0.000 0.343 241 Y C 0.937 176.806 175.900 -0.052 0.000 1.245 241 Y CA 1.286 59.355 58.100 -0.050 0.000 1.462 241 Y CB 0.707 39.141 38.460 -0.043 0.000 1.340 241 Y HN 0.862 nan 8.280 nan 0.000 0.604 242 T N -0.385 113.831 114.554 -0.564 0.000 3.422 242 T HA 0.208 4.558 4.350 -0.000 0.000 0.179 242 T C -0.753 173.729 174.700 -0.363 0.000 0.946 242 T CA 0.289 62.205 62.100 -0.307 0.000 1.025 242 T CB 0.084 68.880 68.868 -0.122 0.000 1.298 242 T HN 0.479 nan 8.240 nan 0.000 0.312 243 D N 2.719 122.949 120.400 -0.282 0.000 2.323 243 D HA 0.387 5.027 4.640 -0.000 0.000 0.242 243 D C -2.044 174.193 176.300 -0.106 0.000 1.347 243 D CA -2.109 51.815 54.000 -0.127 0.000 0.988 243 D CB 1.846 42.703 40.800 0.095 0.000 1.314 243 D HN 0.065 nan 8.370 nan 0.000 0.564 244 P HA -0.124 nan 4.420 nan 0.000 0.219 244 P C 1.129 178.430 177.300 0.002 0.000 1.145 244 P CA 1.089 64.158 63.100 -0.051 0.000 0.813 244 P CB 0.293 32.020 31.700 0.045 0.000 0.771 245 G N -2.130 106.685 108.800 0.023 0.000 2.939 245 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.210 245 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.210 245 G C 0.505 175.428 174.900 0.039 0.000 1.160 245 G CA -0.031 45.085 45.100 0.027 0.000 0.770 245 G HN 0.360 nan 8.290 nan 0.000 0.543 246 H N 0.771 119.813 119.070 -0.047 0.000 2.594 246 H HA 0.333 4.889 4.556 0.000 0.000 0.304 246 H C 0.272 175.577 175.328 -0.039 0.000 1.068 246 H CA -0.623 55.392 56.048 -0.056 0.000 1.308 246 H CB 1.533 31.273 29.762 -0.037 0.000 1.409 246 H HN -0.068 nan 8.280 nan 0.000 0.460 247 L N 5.060 126.104 121.223 -0.299 0.000 2.467 247 L HA 0.157 4.497 4.340 -0.000 0.000 0.213 247 L C 1.174 177.910 176.870 -0.223 0.000 1.053 247 L CA 0.816 55.541 54.840 -0.192 0.000 0.847 247 L CB -0.136 41.846 42.059 -0.128 0.000 1.075 247 L HN 0.606 nan 8.230 nan 0.000 0.479 248 R N -1.470 118.815 120.500 -0.359 0.000 2.869 248 R HA 0.702 5.042 4.340 -0.000 0.000 0.263 248 R C 0.678 176.785 176.300 -0.322 0.000 1.066 248 R CA -0.001 55.958 56.100 -0.235 0.000 0.960 248 R CB 0.807 31.023 30.300 -0.142 0.000 1.221 248 R HN -0.181 nan 8.270 nan 0.000 0.474 249 A N 0.985 123.750 122.820 -0.092 0.000 1.865 249 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 249 A C 2.102 179.691 177.584 0.008 0.000 1.191 249 A CA 2.509 54.566 52.037 0.035 0.000 0.623 249 A CB -1.064 17.973 19.000 0.062 0.000 0.826 249 A HN 0.896 nan 8.150 nan 0.000 0.444 250 S N 0.066 115.743 115.700 -0.039 0.000 2.420 250 S HA -0.129 4.340 4.470 -0.000 0.000 0.237 250 S C 0.337 174.906 174.600 -0.052 0.000 1.023 250 S CA 1.019 59.199 58.200 -0.033 0.000 0.991 250 S CB -0.723 62.454 63.200 -0.039 0.000 0.792 250 S HN 0.494 nan 8.310 nan 0.000 0.488 251 D N 3.634 123.958 120.400 -0.127 0.000 2.362 251 D HA 0.358 4.998 4.640 -0.000 0.000 0.242 251 D C -2.250 174.040 176.300 -0.018 0.000 1.132 251 D CA -1.552 52.369 54.000 -0.133 0.000 0.907 251 D CB 0.534 41.171 40.800 -0.272 0.000 1.195 251 D HN 0.227 nan 8.370 nan 0.000 0.429 252 P HA 0.277 nan 4.420 nan 0.000 0.278 252 P C -0.348 176.935 177.300 -0.028 0.000 1.238 252 P CA -0.527 62.537 63.100 -0.061 0.000 0.794 252 P CB 1.218 32.880 31.700 -0.063 0.000 0.955 253 G N 1.586 110.119 108.800 -0.444 0.000 2.569 253 G HA2 0.518 4.478 3.960 -0.000 0.000 0.300 253 G HA3 0.518 4.478 3.960 -0.000 0.000 0.300 253 G C -1.171 173.550 174.900 -0.298 0.000 1.269 253 G CA -0.796 43.926 45.100 -0.630 0.000 0.959 253 G HN 0.496 nan 8.290 nan 0.000 0.478 254 R N 0.755 121.273 120.500 0.030 0.000 2.428 254 R HA 0.466 4.806 4.340 -0.000 0.000 0.294 254 R C 0.270 176.673 176.300 0.171 0.000 1.000 254 R CA -0.590 55.562 56.100 0.087 0.000 0.960 254 R CB 1.810 32.146 30.300 0.059 0.000 1.076 254 R HN 0.265 nan 8.270 nan 0.000 0.475 255 V N 2.644 122.545 119.914 -0.020 0.000 2.426 255 V HA -0.078 4.042 4.120 -0.000 0.000 0.242 255 V C 0.393 176.472 176.094 -0.025 0.000 1.036 255 V CA 0.972 63.141 62.300 -0.218 0.000 1.044 255 V CB -0.294 31.252 31.823 -0.463 0.000 0.688 255 V HN 0.755 nan 8.190 nan 0.000 0.462 256 E N 1.128 121.324 120.200 -0.006 0.000 2.452 256 E HA 0.122 4.472 4.350 -0.000 0.000 0.261 256 E C 1.210 177.860 176.600 0.084 0.000 0.987 256 E CA 0.872 57.295 56.400 0.038 0.000 0.926 256 E CB -0.104 29.612 29.700 0.026 0.000 0.934 256 E HN 0.514 nan 8.360 nan 0.000 0.452 257 G N 3.307 112.169 108.800 0.103 0.000 2.245 257 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.264 257 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.264 257 G C 0.315 175.337 174.900 0.204 0.000 0.985 257 G CA 0.544 45.729 45.100 0.142 0.000 0.625 257 G HN 0.709 nan 8.290 nan 0.000 0.536 258 N N 1.676 120.486 118.700 0.183 0.000 2.439 258 N HA 0.403 5.143 4.740 -0.000 0.000 0.243 258 N C -0.310 175.293 175.510 0.155 0.000 1.088 258 N CA -1.379 51.785 53.050 0.190 0.000 0.940 258 N CB 1.150 39.770 38.487 0.222 0.000 1.180 258 N HN 0.115 nan 8.380 nan 0.000 0.505 259 P HA -0.177 nan 4.420 nan 0.000 0.220 259 P C 1.215 178.398 177.300 -0.195 0.000 1.144 259 P CA 0.918 64.006 63.100 -0.021 0.000 0.800 259 P CB 0.288 31.917 31.700 -0.117 0.000 0.772 260 V N -1.219 118.555 119.914 -0.234 0.000 2.407 260 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 260 V C 2.361 178.281 176.094 -0.290 0.000 1.055 260 V CA 1.758 63.840 62.300 -0.364 0.000 1.049 260 V CB -1.447 30.088 31.823 -0.481 0.000 0.662 260 V HN -0.029 nan 8.190 nan 0.000 0.455 261 F N 0.129 120.035 119.950 -0.074 0.000 2.416 261 F HA -0.042 4.485 4.527 0.000 0.000 0.296 261 F C 2.462 178.301 175.800 0.065 0.000 1.099 261 F CA 1.259 59.244 58.000 -0.024 0.000 1.427 261 F CB -0.650 38.304 39.000 -0.076 0.000 1.079 261 F HN 0.046 nan 8.300 nan 0.000 0.536 262 T N -0.167 114.540 114.554 0.255 0.000 2.904 262 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 262 T C 1.849 176.753 174.700 0.339 0.000 1.059 262 T CA 1.102 63.355 62.100 0.254 0.000 1.137 262 T CB -0.501 68.519 68.868 0.254 0.000 0.879 262 T HN 0.188 nan 8.240 nan 0.000 0.467 263 F N 0.890 120.886 119.950 0.076 0.000 2.146 263 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 263 F C 2.190 178.080 175.800 0.149 0.000 1.096 263 F CA 0.459 58.546 58.000 0.144 0.000 1.275 263 F CB -0.256 38.809 39.000 0.108 0.000 1.008 263 F HN 0.046 nan 8.300 nan 0.000 0.480 264 L N -0.194 121.187 121.223 0.262 0.000 2.079 264 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 264 L C 1.909 178.860 176.870 0.135 0.000 1.081 264 L CA 1.161 56.100 54.840 0.165 0.000 0.752 264 L CB -0.616 41.508 42.059 0.109 0.000 0.896 264 L HN 0.123 nan 8.230 nan 0.000 0.433 265 D N -0.069 120.402 120.400 0.118 0.000 2.144 265 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 265 D C 2.148 178.414 176.300 -0.056 0.000 0.978 265 D CA 1.441 55.472 54.000 0.051 0.000 0.833 265 D CB 0.128 40.960 40.800 0.054 0.000 0.961 265 D HN 0.325 nan 8.370 nan 0.000 0.470 266 A N -0.755 121.966 122.820 -0.166 0.000 2.016 266 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 266 A C 1.322 178.461 177.584 -0.743 0.000 1.162 266 A CA 0.748 52.467 52.037 -0.530 0.000 0.662 266 A CB -0.214 18.292 19.000 -0.824 0.000 0.812 266 A HN 0.185 nan 8.150 nan 0.000 0.450 267 F N -1.076 118.864 119.950 -0.016 0.000 2.817 267 F HA 0.243 4.770 4.527 0.000 0.000 0.333 267 F C 0.229 176.021 175.800 -0.012 0.000 1.085 267 F CA -1.132 56.853 58.000 -0.026 0.000 1.170 267 F CB 0.506 39.475 39.000 -0.053 0.000 1.066 267 F HN -0.001 nan 8.300 nan 0.000 0.564 268 D N 3.992 124.480 120.400 0.147 0.000 2.338 268 D HA 0.090 4.730 4.640 -0.000 0.000 0.255 268 D C -1.282 175.072 176.300 0.091 0.000 1.237 268 D CA -1.750 52.317 54.000 0.112 0.000 0.883 268 D CB 1.369 42.249 40.800 0.133 0.000 1.087 268 D HN 0.028 nan 8.370 nan 0.000 0.485 269 P HA -0.140 nan 4.420 nan 0.000 0.217 269 P C 0.038 177.374 177.300 0.060 0.000 1.148 269 P CA 1.023 64.161 63.100 0.064 0.000 0.828 269 P CB 0.189 31.924 31.700 0.060 0.000 0.783 270 D N -0.826 119.621 120.400 0.077 0.000 2.453 270 D HA 0.144 4.784 4.640 -0.000 0.000 0.238 270 D C -2.000 174.344 176.300 0.074 0.000 1.088 270 D CA -2.481 51.559 54.000 0.067 0.000 0.854 270 D CB 1.578 42.415 40.800 0.062 0.000 1.076 270 D HN 0.071 nan 8.370 nan 0.000 0.533 271 P HA -0.143 nan 4.420 nan 0.000 0.222 271 P C 1.232 178.564 177.300 0.053 0.000 1.147 271 P CA 0.762 63.896 63.100 0.058 0.000 0.790 271 P CB 0.302 32.026 31.700 0.040 0.000 0.780 272 A N 0.426 123.271 122.820 0.043 0.000 1.933 272 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 272 A C 2.517 180.120 177.584 0.033 0.000 1.175 272 A CA 1.392 53.449 52.037 0.032 0.000 0.628 272 A CB -1.114 17.901 19.000 0.025 0.000 0.814 272 A HN 0.070 nan 8.150 nan 0.000 0.444 273 R N -0.660 119.864 120.500 0.039 0.000 2.062 273 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 273 R C 1.979 178.309 176.300 0.049 0.000 1.128 273 R CA 1.441 57.550 56.100 0.015 0.000 0.960 273 R CB -0.319 29.986 30.300 0.007 0.000 0.855 273 R HN 0.310 nan 8.270 nan 0.000 0.432 274 V N 0.903 120.880 119.914 0.106 0.000 2.392 274 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 274 V C 2.306 178.482 176.094 0.138 0.000 1.059 274 V CA 1.968 64.362 62.300 0.157 0.000 1.051 274 V CB -0.561 31.357 31.823 0.158 0.000 0.658 274 V HN 0.361 nan 8.190 nan 0.000 0.455 275 Q N 0.740 120.590 119.800 0.083 0.000 2.079 275 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 275 Q C 2.147 178.177 176.000 0.050 0.000 0.974 275 Q CA 2.155 57.990 55.803 0.054 0.000 0.840 275 Q CB -0.652 28.107 28.738 0.034 0.000 0.898 275 Q HN 0.576 nan 8.270 nan 0.000 0.430 276 A N 0.057 122.905 122.820 0.047 0.000 1.933 276 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 276 A C 1.860 179.485 177.584 0.067 0.000 1.175 276 A CA 1.285 53.345 52.037 0.039 0.000 0.628 276 A CB -0.553 18.457 19.000 0.017 0.000 0.814 276 A HN 0.425 nan 8.150 nan 0.000 0.444 277 L N -0.400 120.886 121.223 0.105 0.000 2.093 277 L HA -0.076 4.263 4.340 -0.000 0.000 0.208 277 L C 2.306 179.336 176.870 0.266 0.000 1.085 277 L CA 1.934 56.890 54.840 0.193 0.000 0.755 277 L CB -1.289 40.909 42.059 0.232 0.000 0.904 277 L HN 0.439 nan 8.230 nan 0.000 0.435 278 K N -0.162 120.337 120.400 0.164 0.000 2.002 278 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 278 K C 1.708 178.289 176.600 -0.032 0.000 1.048 278 K CA 1.595 57.818 56.287 -0.107 0.000 0.930 278 K CB 0.086 32.508 32.500 -0.131 0.000 0.714 278 K HN 0.248 nan 8.250 nan 0.000 0.438 279 D N 0.723 121.130 120.400 0.012 0.000 2.120 279 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 279 D C 1.966 178.289 176.300 0.037 0.000 0.994 279 D CA 1.503 55.511 54.000 0.013 0.000 0.838 279 D CB -0.577 40.233 40.800 0.017 0.000 0.976 279 D HN 0.300 nan 8.370 nan 0.000 0.447 280 Q N -0.823 119.017 119.800 0.067 0.000 2.217 280 Q HA -0.236 4.104 4.340 -0.000 0.000 0.209 280 Q C 2.103 178.170 176.000 0.112 0.000 0.988 280 Q CA 1.282 57.133 55.803 0.079 0.000 0.878 280 Q CB -0.325 28.468 28.738 0.091 0.000 0.909 280 Q HN 0.418 nan 8.270 nan 0.000 0.424 281 Y N 1.288 121.594 120.300 0.009 0.000 2.200 281 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 281 Y C 2.062 177.925 175.900 -0.062 0.000 1.137 281 Y CA 1.436 59.531 58.100 -0.008 0.000 1.163 281 Y CB 0.088 38.551 38.460 0.005 0.000 0.988 281 Y HN -0.106 nan 8.280 nan 0.000 0.518 282 R N -0.285 120.179 120.500 -0.059 0.000 2.115 282 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 282 R C 2.391 178.633 176.300 -0.096 0.000 1.100 282 R CA 0.815 56.843 56.100 -0.120 0.000 0.980 282 R CB -0.436 29.824 30.300 -0.067 0.000 0.875 282 R HN 0.387 nan 8.270 nan 0.000 0.445 283 A N 0.707 123.496 122.820 -0.053 0.000 1.819 283 A HA 0.255 4.575 4.320 -0.000 0.000 0.215 283 A C 1.019 178.579 177.584 -0.040 0.000 1.226 283 A CA 1.462 53.479 52.037 -0.033 0.000 0.608 283 A CB -0.572 18.423 19.000 -0.008 0.000 0.877 283 A HN 0.438 nan 8.150 nan 0.000 0.452 284 G N -5.663 103.122 108.800 -0.025 0.000 2.352 284 G HA2 0.522 4.482 3.960 -0.000 0.000 0.305 284 G HA3 0.522 4.482 3.960 -0.000 0.000 0.305 284 G C 0.571 175.483 174.900 0.020 0.000 1.537 284 G CA 0.518 45.613 45.100 -0.010 0.000 0.959 284 G HN 1.969 nan 8.290 nan 0.000 0.668 285 G N -1.260 107.563 108.800 0.038 0.000 2.213 285 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.236 285 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.236 285 G C 0.321 175.268 174.900 0.079 0.000 0.991 285 G CA 0.649 45.777 45.100 0.046 0.000 0.629 285 G HN 1.728 nan 8.290 nan 0.000 0.517 286 L N 2.748 124.039 121.223 0.114 0.000 2.283 286 L HA 0.688 5.028 4.340 -0.000 0.000 0.281 286 L C 1.083 178.108 176.870 0.257 0.000 1.033 286 L CA 0.207 55.152 54.840 0.174 0.000 0.848 286 L CB 0.153 42.347 42.059 0.225 0.000 1.226 286 L HN 0.307 nan 8.230 nan 0.000 0.429 287 G N 2.904 111.841 108.800 0.227 0.000 2.580 287 G HA2 0.191 4.151 3.960 -0.000 0.000 0.278 287 G HA3 0.191 4.151 3.960 -0.000 0.000 0.278 287 G C 0.510 175.574 174.900 0.274 0.000 1.212 287 G CA -0.369 44.912 45.100 0.301 0.000 0.939 287 G HN 0.647 nan 8.290 nan 0.000 0.513 288 D N -0.531 120.032 120.400 0.271 0.000 2.218 288 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 288 D C 2.681 179.005 176.300 0.041 0.000 0.976 288 D CA 0.602 54.678 54.000 0.127 0.000 0.853 288 D CB -0.091 40.774 40.800 0.109 0.000 0.939 288 D HN 0.111 nan 8.370 nan 0.000 0.481 289 V N 1.495 121.448 119.914 0.064 0.000 2.255 289 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 289 V C 2.456 178.565 176.094 0.025 0.000 1.051 289 V CA 1.477 63.797 62.300 0.033 0.000 1.018 289 V CB -0.343 31.504 31.823 0.039 0.000 0.641 289 V HN 0.100 nan 8.190 nan 0.000 0.445 290 K N 0.124 120.552 120.400 0.046 0.000 2.032 290 K HA -0.117 4.202 4.320 -0.000 0.000 0.209 290 K C 2.164 178.781 176.600 0.028 0.000 1.048 290 K CA 1.358 57.671 56.287 0.042 0.000 0.927 290 K CB -0.940 31.595 32.500 0.057 0.000 0.712 290 K HN 0.427 nan 8.250 nan 0.000 0.441 291 V N 1.862 121.774 119.914 -0.004 0.000 2.287 291 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 291 V C 2.284 178.308 176.094 -0.116 0.000 1.053 291 V CA 1.852 64.093 62.300 -0.099 0.000 1.027 291 V CB -0.440 31.207 31.823 -0.293 0.000 0.646 291 V HN 0.348 nan 8.190 nan 0.000 0.447 292 K N -0.141 120.190 120.400 -0.115 0.000 2.097 292 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 292 K C 2.247 178.815 176.600 -0.053 0.000 1.050 292 K CA 1.083 57.305 56.287 -0.109 0.000 0.938 292 K CB -0.188 32.256 32.500 -0.093 0.000 0.718 292 K HN 0.174 nan 8.250 nan 0.000 0.442 293 K N 0.709 121.102 120.400 -0.012 0.000 2.097 293 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 293 K C 1.917 178.538 176.600 0.035 0.000 1.049 293 K CA 1.410 57.704 56.287 0.011 0.000 0.933 293 K CB -0.279 32.237 32.500 0.027 0.000 0.717 293 K HN 0.309 nan 8.250 nan 0.000 0.442 294 H N -0.552 118.491 119.070 -0.044 0.000 2.395 294 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 294 H C 1.945 177.253 175.328 -0.034 0.000 1.070 294 H CA 1.192 57.219 56.048 -0.034 0.000 1.356 294 H CB 0.114 29.855 29.762 -0.036 0.000 1.401 294 H HN 0.156 nan 8.280 nan 0.000 0.524 295 L N 0.777 121.893 121.223 -0.180 0.000 2.083 295 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 295 L C 2.458 179.239 176.870 -0.149 0.000 1.083 295 L CA 0.982 55.703 54.840 -0.198 0.000 0.752 295 L CB -0.256 41.732 42.059 -0.119 0.000 0.899 295 L HN 0.333 nan 8.230 nan 0.000 0.433 296 I N -0.327 120.182 120.570 -0.102 0.000 2.226 296 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 296 I C 2.002 178.068 176.117 -0.084 0.000 1.100 296 I CA 1.250 62.507 61.300 -0.071 0.000 1.374 296 I CB -0.372 37.602 38.000 -0.043 0.000 1.057 296 I HN 0.281 nan 8.210 nan 0.000 0.413 297 D N 0.180 120.520 120.400 -0.100 0.000 2.117 297 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 297 D C 2.213 178.444 176.300 -0.116 0.000 0.982 297 D CA 1.225 55.175 54.000 -0.082 0.000 0.828 297 D CB -0.335 40.444 40.800 -0.035 0.000 0.967 297 D HN 0.258 nan 8.370 nan 0.000 0.464 298 V N 0.422 120.208 119.914 -0.214 0.000 2.323 298 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 298 V C 2.203 178.233 176.094 -0.106 0.000 1.041 298 V CA 1.179 63.383 62.300 -0.160 0.000 1.025 298 V CB -0.370 31.323 31.823 -0.217 0.000 0.656 298 V HN 0.144 nan 8.190 nan 0.000 0.451 299 L N 0.425 121.574 121.223 -0.124 0.000 2.093 299 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 299 L C 2.454 179.245 176.870 -0.131 0.000 1.085 299 L CA 2.050 56.791 54.840 -0.165 0.000 0.755 299 L CB -0.875 41.093 42.059 -0.152 0.000 0.904 299 L HN 0.383 nan 8.230 nan 0.000 0.435 300 N N 0.295 118.941 118.700 -0.090 0.000 2.309 300 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 300 N C 1.810 177.288 175.510 -0.054 0.000 1.018 300 N CA 1.248 54.260 53.050 -0.064 0.000 0.876 300 N CB -0.261 38.198 38.487 -0.046 0.000 0.972 300 N HN 0.290 nan 8.380 nan 0.000 0.434 301 G N -0.544 108.226 108.800 -0.051 0.000 2.408 301 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.215 301 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.215 301 G C 1.499 176.381 174.900 -0.030 0.000 1.156 301 G CA 0.434 45.516 45.100 -0.030 0.000 0.793 301 G HN 0.167 nan 8.290 nan 0.000 0.535 302 V N 0.354 120.237 119.914 -0.052 0.000 2.488 302 V HA 0.001 4.121 4.120 -0.000 0.000 0.246 302 V C 2.695 178.748 176.094 -0.068 0.000 1.046 302 V CA 0.949 63.219 62.300 -0.051 0.000 1.053 302 V CB -0.136 31.630 31.823 -0.096 0.000 0.679 302 V HN 0.210 nan 8.190 nan 0.000 0.458 303 L N 0.176 121.342 121.223 -0.096 0.000 2.131 303 L HA 0.119 4.459 4.340 -0.000 0.000 0.206 303 L C 2.569 179.412 176.870 -0.044 0.000 1.087 303 L CA 1.780 56.572 54.840 -0.080 0.000 0.767 303 L CB -1.265 40.736 42.059 -0.097 0.000 0.917 303 L HN 0.245 nan 8.230 nan 0.000 0.441 304 A N 1.191 123.988 122.820 -0.038 0.000 1.870 304 A HA -0.221 4.098 4.320 -0.000 0.000 0.219 304 A C -0.044 177.531 177.584 -0.015 0.000 1.224 304 A CA 2.580 54.603 52.037 -0.024 0.000 0.650 304 A CB -2.259 16.729 19.000 -0.020 0.000 0.836 304 A HN 0.393 nan 8.150 nan 0.000 0.454 305 P HA -0.111 nan 4.420 nan 0.000 0.222 305 P C 1.429 178.730 177.300 0.001 0.000 1.147 305 P CA 1.125 64.222 63.100 -0.004 0.000 0.790 305 P CB -0.189 31.511 31.700 -0.001 0.000 0.780 306 I N -0.458 120.109 120.570 -0.005 0.000 2.406 306 I HA -0.122 4.048 4.170 -0.000 0.000 0.249 306 I C 2.850 178.970 176.117 0.005 0.000 1.122 306 I CA 0.974 62.274 61.300 0.000 0.000 1.431 306 I CB -0.354 37.639 38.000 -0.012 0.000 1.087 306 I HN -0.147 nan 8.210 nan 0.000 0.424 307 R N 0.424 120.922 120.500 -0.003 0.000 2.075 307 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 307 R C 2.520 178.824 176.300 0.007 0.000 1.126 307 R CA 2.057 58.157 56.100 -0.000 0.000 0.963 307 R CB -0.673 29.622 30.300 -0.009 0.000 0.858 307 R HN 0.492 nan 8.270 nan 0.000 0.435 308 T N -0.632 113.923 114.554 0.003 0.000 2.674 308 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 308 T C 1.984 176.690 174.700 0.009 0.000 1.039 308 T CA 0.960 63.060 62.100 -0.001 0.000 1.150 308 T CB -0.238 68.625 68.868 -0.007 0.000 0.864 308 T HN 0.191 nan 8.240 nan 0.000 0.427 309 R N 0.541 121.059 120.500 0.031 0.000 2.096 309 R HA 0.039 4.379 4.340 -0.000 0.000 0.235 309 R C 2.957 179.351 176.300 0.157 0.000 1.127 309 R CA 1.316 57.466 56.100 0.083 0.000 0.968 309 R CB -0.346 30.024 30.300 0.117 0.000 0.861 309 R HN 0.457 nan 8.270 nan 0.000 0.440 310 R N 0.706 121.267 120.500 0.101 0.000 2.073 310 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 310 R C 2.162 178.513 176.300 0.085 0.000 1.134 310 R CA 1.641 57.800 56.100 0.098 0.000 0.952 310 R CB -0.284 30.039 30.300 0.040 0.000 0.850 310 R HN 0.208 nan 8.270 nan 0.000 0.433 311 A N 1.160 124.003 122.820 0.039 0.000 1.883 311 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 311 A C 1.996 179.579 177.584 -0.001 0.000 1.186 311 A CA 1.719 53.764 52.037 0.014 0.000 0.624 311 A CB -0.585 18.414 19.000 -0.002 0.000 0.822 311 A HN 0.525 nan 8.150 nan 0.000 0.444 312 E N -1.286 118.896 120.200 -0.030 0.000 2.049 312 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 312 E C 1.701 178.208 176.600 -0.155 0.000 1.007 312 E CA 1.686 58.012 56.400 -0.124 0.000 0.809 312 E CB -0.336 29.236 29.700 -0.214 0.000 0.749 312 E HN 0.782 nan 8.360 nan 0.000 0.450 313 Y N 1.238 121.515 120.300 -0.038 0.000 2.651 313 Y HA -0.125 4.425 4.550 -0.000 0.000 0.296 313 Y C 1.973 177.856 175.900 -0.028 0.000 1.150 313 Y CA 0.824 58.901 58.100 -0.039 0.000 1.348 313 Y CB 0.043 38.472 38.460 -0.052 0.000 0.983 313 Y HN 0.113 nan 8.280 nan 0.000 0.555 314 E N -0.585 119.661 120.200 0.077 0.000 2.250 314 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 314 E C 1.904 178.512 176.600 0.014 0.000 0.986 314 E CA 0.306 56.732 56.400 0.043 0.000 0.849 314 E CB 0.110 29.826 29.700 0.026 0.000 0.797 314 E HN 0.433 nan 8.360 nan 0.000 0.482 315 R N 1.029 121.521 120.500 -0.013 0.000 2.100 315 R HA 0.003 4.343 4.340 -0.000 0.000 0.220 315 R C 0.784 177.068 176.300 -0.026 0.000 1.091 315 R CA 0.648 56.732 56.100 -0.027 0.000 0.986 315 R CB -0.319 29.952 30.300 -0.049 0.000 0.888 315 R HN 0.019 nan 8.270 nan 0.000 0.444 316 D N 1.899 122.275 120.400 -0.039 0.000 2.772 316 D HA 0.130 4.770 4.640 -0.000 0.000 0.273 316 D C -1.525 174.800 176.300 0.042 0.000 1.233 316 D CA -2.332 51.651 54.000 -0.028 0.000 0.984 316 D CB 0.797 41.534 40.800 -0.106 0.000 1.000 316 D HN -0.018 nan 8.370 nan 0.000 0.514 317 P HA -0.120 nan 4.420 nan 0.000 0.218 317 P C 0.764 178.106 177.300 0.070 0.000 1.148 317 P CA 0.788 63.925 63.100 0.062 0.000 0.822 317 P CB 0.624 32.345 31.700 0.035 0.000 0.784 318 D N 0.465 120.896 120.400 0.052 0.000 2.144 318 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 318 D C 2.170 178.520 176.300 0.083 0.000 0.984 318 D CA 1.510 55.541 54.000 0.052 0.000 0.834 318 D CB -0.727 40.093 40.800 0.033 0.000 0.955 318 D HN 0.147 nan 8.370 nan 0.000 0.465 319 A N 0.766 123.652 122.820 0.111 0.000 1.908 319 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 319 A C 2.545 180.261 177.584 0.221 0.000 1.181 319 A CA 1.389 53.532 52.037 0.178 0.000 0.627 319 A CB -0.708 18.420 19.000 0.212 0.000 0.818 319 A HN 0.166 nan 8.150 nan 0.000 0.445 320 V N -0.099 119.938 119.914 0.204 0.000 2.307 320 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 320 V C 2.464 178.643 176.094 0.142 0.000 1.045 320 V CA 1.712 64.093 62.300 0.134 0.000 1.024 320 V CB -0.793 31.077 31.823 0.079 0.000 0.651 320 V HN 0.595 nan 8.190 nan 0.000 0.449 321 L N -0.338 120.940 121.223 0.093 0.000 2.046 321 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 321 L C 2.825 179.733 176.870 0.063 0.000 1.077 321 L CA 1.835 56.708 54.840 0.056 0.000 0.747 321 L CB -0.384 41.697 42.059 0.036 0.000 0.896 321 L HN 0.299 nan 8.230 nan 0.000 0.432 322 R N -0.919 119.636 120.500 0.092 0.000 2.091 322 R HA -0.252 4.088 4.340 -0.000 0.000 0.238 322 R C 2.291 178.666 176.300 0.125 0.000 1.136 322 R CA 1.977 58.130 56.100 0.089 0.000 0.959 322 R CB -0.465 29.892 30.300 0.095 0.000 0.856 322 R HN 0.329 nan 8.270 nan 0.000 0.437 323 F N 0.782 120.723 119.950 -0.015 0.000 2.091 323 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 323 F C 2.010 177.777 175.800 -0.056 0.000 1.103 323 F CA 1.639 59.614 58.000 -0.041 0.000 1.228 323 F CB -0.016 38.941 39.000 -0.070 0.000 0.984 323 F HN -0.073 nan 8.300 nan 0.000 0.477 324 V N -1.814 118.012 119.914 -0.146 0.000 2.488 324 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 324 V C 2.334 178.324 176.094 -0.173 0.000 1.046 324 V CA 1.726 63.863 62.300 -0.273 0.000 1.053 324 V CB -1.635 30.088 31.823 -0.167 0.000 0.679 324 V HN 0.527 nan 8.190 nan 0.000 0.458 325 T N -1.353 113.150 114.554 -0.085 0.000 2.821 325 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 325 T C 1.800 176.459 174.700 -0.068 0.000 1.046 325 T CA 1.796 63.860 62.100 -0.061 0.000 1.139 325 T CB -0.374 68.479 68.868 -0.025 0.000 0.871 325 T HN 0.589 nan 8.240 nan 0.000 0.454 326 E N 1.277 121.436 120.200 -0.068 0.000 2.051 326 E HA 0.127 4.477 4.350 -0.000 0.000 0.189 326 E C 2.462 178.987 176.600 -0.125 0.000 0.979 326 E CA 1.087 57.448 56.400 -0.065 0.000 0.803 326 E CB -0.874 28.811 29.700 -0.024 0.000 0.761 326 E HN 0.577 nan 8.360 nan 0.000 0.451 327 G N -0.478 108.196 108.800 -0.210 0.000 2.418 327 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 327 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 327 G C 1.665 176.405 174.900 -0.268 0.000 1.158 327 G CA 1.370 46.279 45.100 -0.318 0.000 0.771 327 G HN 0.282 nan 8.290 nan 0.000 0.545 328 T N 1.707 116.141 114.554 -0.200 0.000 2.684 328 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 328 T C 2.810 177.477 174.700 -0.054 0.000 1.036 328 T CA 1.759 63.792 62.100 -0.113 0.000 1.148 328 T CB -0.442 68.377 68.868 -0.082 0.000 0.863 328 T HN 0.396 nan 8.240 nan 0.000 0.436 329 A N 1.777 124.563 122.820 -0.057 0.000 1.877 329 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 329 A C 2.247 179.823 177.584 -0.013 0.000 1.186 329 A CA 2.223 54.246 52.037 -0.024 0.000 0.620 329 A CB -0.634 18.351 19.000 -0.024 0.000 0.822 329 A HN 0.502 nan 8.150 nan 0.000 0.443 330 R N -0.321 120.146 120.500 -0.055 0.000 2.073 330 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 330 R C 2.187 178.506 176.300 0.032 0.000 1.134 330 R CA 2.137 58.212 56.100 -0.042 0.000 0.952 330 R CB -1.106 29.109 30.300 -0.141 0.000 0.850 330 R HN 0.348 nan 8.270 nan 0.000 0.433 331 G N 0.618 109.410 108.800 -0.014 0.000 2.418 331 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 331 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 331 G C 1.534 176.665 174.900 0.384 0.000 1.158 331 G CA 0.503 45.742 45.100 0.231 0.000 0.771 331 G HN 0.190 nan 8.290 nan 0.000 0.545 332 R N 0.626 121.242 120.500 0.193 0.000 2.083 332 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 332 R C 2.488 178.847 176.300 0.098 0.000 1.137 332 R CA 1.862 58.038 56.100 0.126 0.000 0.951 332 R CB -0.538 29.799 30.300 0.061 0.000 0.851 332 R HN 0.473 nan 8.270 nan 0.000 0.434 333 E N -0.029 120.227 120.200 0.094 0.000 2.077 333 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 333 E C 1.943 178.600 176.600 0.096 0.000 0.989 333 E CA 1.372 57.817 56.400 0.076 0.000 0.800 333 E CB -0.221 29.518 29.700 0.066 0.000 0.746 333 E HN 0.085 nan 8.360 nan 0.000 0.452 334 V N 0.769 120.787 119.914 0.173 0.000 2.343 334 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 334 V C 2.386 178.531 176.094 0.085 0.000 1.051 334 V CA 1.835 64.245 62.300 0.183 0.000 1.036 334 V CB -0.916 31.124 31.823 0.361 0.000 0.654 334 V HN 0.484 nan 8.190 nan 0.000 0.451 335 A N -0.142 122.709 122.820 0.051 0.000 1.933 335 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 335 A C 2.403 179.928 177.584 -0.099 0.000 1.175 335 A CA 1.906 53.854 52.037 -0.148 0.000 0.628 335 A CB -0.689 18.135 19.000 -0.294 0.000 0.814 335 A HN 0.566 nan 8.150 nan 0.000 0.444 336 A N -1.172 121.627 122.820 -0.036 0.000 1.933 336 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 336 A C 2.128 179.697 177.584 -0.025 0.000 1.175 336 A CA 2.034 54.053 52.037 -0.029 0.000 0.628 336 A CB -0.441 18.558 19.000 -0.001 0.000 0.814 336 A HN 0.487 nan 8.150 nan 0.000 0.444 337 Q N -0.418 119.376 119.800 -0.010 0.000 2.050 337 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 337 Q C 2.159 178.142 176.000 -0.027 0.000 0.980 337 Q CA 2.423 58.223 55.803 -0.005 0.000 0.840 337 Q CB -0.787 27.960 28.738 0.014 0.000 0.898 337 Q HN 0.631 nan 8.270 nan 0.000 0.424 338 T N 0.890 115.412 114.554 -0.054 0.000 2.708 338 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 338 T C 1.548 176.192 174.700 -0.094 0.000 1.037 338 T CA 0.904 62.955 62.100 -0.082 0.000 1.146 338 T CB -0.223 68.567 68.868 -0.130 0.000 0.865 338 T HN 0.145 nan 8.240 nan 0.000 0.435 339 L N 1.208 122.366 121.223 -0.108 0.000 2.127 339 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 339 L C 2.862 179.684 176.870 -0.080 0.000 1.089 339 L CA 1.923 56.705 54.840 -0.097 0.000 0.757 339 L CB -1.832 40.168 42.059 -0.098 0.000 0.899 339 L HN 0.396 nan 8.230 nan 0.000 0.434 340 G N -1.033 107.732 108.800 -0.058 0.000 2.459 340 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 340 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 340 G C 1.448 176.327 174.900 -0.036 0.000 1.183 340 G CA 0.213 45.287 45.100 -0.043 0.000 0.776 340 G HN 0.381 nan 8.290 nan 0.000 0.552 341 Q N -0.039 119.753 119.800 -0.014 0.000 2.124 341 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 341 Q C 2.952 178.978 176.000 0.044 0.000 0.977 341 Q CA 1.139 56.952 55.803 0.017 0.000 0.850 341 Q CB -0.459 28.294 28.738 0.024 0.000 0.901 341 Q HN 0.411 nan 8.270 nan 0.000 0.429 342 V N 1.310 121.238 119.914 0.024 0.000 2.295 342 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 342 V C 2.352 178.453 176.094 0.013 0.000 1.049 342 V CA 1.846 64.215 62.300 0.115 0.000 1.024 342 V CB -0.482 31.347 31.823 0.011 0.000 0.648 342 V HN 0.340 nan 8.190 nan 0.000 0.447 343 R N -0.372 120.051 120.500 -0.129 0.000 2.120 343 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 343 R C 2.483 178.659 176.300 -0.206 0.000 1.123 343 R CA 1.525 57.442 56.100 -0.305 0.000 0.975 343 R CB -0.408 29.487 30.300 -0.675 0.000 0.866 343 R HN 0.468 nan 8.270 nan 0.000 0.446 344 R N 0.961 121.407 120.500 -0.091 0.000 2.075 344 R HA -0.017 4.323 4.340 -0.000 0.000 0.226 344 R C 2.137 178.423 176.300 -0.022 0.000 1.114 344 R CA 1.248 57.344 56.100 -0.007 0.000 0.972 344 R CB -0.182 30.134 30.300 0.027 0.000 0.869 344 R HN 0.179 nan 8.270 nan 0.000 0.437 345 A N 1.151 123.970 122.820 -0.001 0.000 1.972 345 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 345 A C 2.044 179.547 177.584 -0.136 0.000 1.169 345 A CA 1.449 53.493 52.037 0.013 0.000 0.635 345 A CB -0.348 18.754 19.000 0.169 0.000 0.810 345 A HN 0.384 nan 8.150 nan 0.000 0.446 346 M N -1.272 118.138 119.600 -0.317 0.000 2.561 346 M HA 0.083 4.563 4.480 -0.000 0.000 0.238 346 M C 0.101 176.226 176.300 -0.292 0.000 1.131 346 M CA 0.015 54.949 55.300 -0.610 0.000 1.046 346 M CB 0.289 32.388 32.600 -0.836 0.000 1.532 346 M HN 0.203 nan 8.290 nan 0.000 0.497 347 R N 0.474 120.890 120.500 -0.140 0.000 3.641 347 R HA -0.135 4.205 4.340 -0.000 0.000 0.286 347 R C -0.688 175.592 176.300 -0.033 0.000 1.153 347 R CA 0.511 56.577 56.100 -0.057 0.000 0.775 347 R CB -3.139 27.143 30.300 -0.030 0.000 1.215 347 R HN 0.447 nan 8.270 nan 0.000 0.474 348 L N 0.215 121.413 121.223 -0.042 0.000 2.461 348 L HA 0.164 4.503 4.340 -0.000 0.000 0.272 348 L C 1.353 178.328 176.870 0.174 0.000 1.197 348 L CA -0.338 54.531 54.840 0.048 0.000 0.836 348 L CB 0.085 42.153 42.059 0.016 0.000 1.105 348 L HN -0.034 nan 8.230 nan 0.000 0.477 349 F N 1.990 121.973 119.950 0.056 0.000 2.612 349 F HA 0.219 4.746 4.527 -0.000 0.000 0.389 349 F C 1.210 177.007 175.800 -0.004 0.000 1.055 349 F CA 1.392 59.407 58.000 0.026 0.000 1.232 349 F CB 0.334 39.342 39.000 0.012 0.000 1.044 349 F HN 0.678 nan 8.300 nan 0.000 0.560 350 G N 3.342 111.788 108.800 -0.590 0.000 2.157 350 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 350 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 350 G C -0.038 174.486 174.900 -0.627 0.000 0.979 350 G CA 0.114 44.881 45.100 -0.555 0.000 0.650 350 G HN 0.864 nan 8.290 nan 0.000 0.529 351 H N 0.000 118.988 119.070 -0.137 0.000 2.539 351 H HA 0.000 4.556 4.556 0.000 0.000 0.296 351 H CA 0.000 55.998 56.048 -0.084 0.000 1.023 351 H CB 0.000 29.730 29.762 -0.053 0.000 1.292 351 H HN 0.000 nan 8.280 nan 0.000 0.496