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 3dlc_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSENKKKFD KKGAKNXDEI SKTLFAPIYP IIAENIINRF GITAGTCIDI DATA SEQUENCE GSGPGALSIA LAKQSDFSIR ALDFSKHXNE IALKNIADAN LNDRIQIVQG DATA SEQUENCE DVHNIPIEDN YADLIVSRGS VFFWEDVATA FREIYRILKS GGKTYIGGGF DATA SEQUENCE GNKELRDSIS AEXIRKNPDW KEFNRKNISQ ENVERFQNVL DEIGISSYEI DATA SEQUENCE ILGDEGFWII ISKTDQEVI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.916 3.960 -0.073 0.000 0.244 0 G C 0.000 174.897 174.900 -0.005 0.000 0.946 0 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 3 E N 1.609 121.799 120.200 -0.016 0.000 2.187 3 E HA 0.577 4.884 4.350 -0.073 0.000 0.268 3 E C -1.030 175.556 176.600 -0.024 0.000 0.896 3 E CA -0.695 55.693 56.400 -0.020 0.000 0.766 3 E CB 1.673 31.362 29.700 -0.019 0.000 1.142 3 E HN 0.629 nan 8.360 nan 0.000 0.408 4 N N 1.887 120.569 118.700 -0.029 0.000 2.240 4 N HA 0.386 5.082 4.740 -0.073 0.000 0.302 4 N C -0.807 174.675 175.510 -0.046 0.000 1.106 4 N CA -0.748 52.281 53.050 -0.034 0.000 0.778 4 N CB 2.467 40.935 38.487 -0.031 0.000 1.431 4 N HN 0.178 nan 8.380 nan 0.000 0.479 5 K N 1.168 121.538 120.400 -0.050 0.000 2.471 5 K HA 0.448 4.725 4.320 -0.073 0.000 0.252 5 K C -1.318 175.239 176.600 -0.072 0.000 0.938 5 K CA -0.590 55.659 56.287 -0.063 0.000 0.796 5 K CB 1.291 33.758 32.500 -0.054 0.000 1.161 5 K HN 0.622 nan 8.250 nan 0.000 0.425 6 K N 1.774 122.118 120.400 -0.094 0.000 2.533 6 K HA 0.460 4.736 4.320 -0.073 0.000 0.272 6 K C -0.932 175.555 176.600 -0.188 0.000 0.985 6 K CA -1.172 55.045 56.287 -0.117 0.000 0.876 6 K CB 1.265 33.713 32.500 -0.086 0.000 1.452 6 K HN 0.308 nan 8.250 nan 0.000 0.439 7 K N 0.901 121.112 120.400 -0.316 0.000 2.489 7 K HA 0.043 4.319 4.320 -0.073 0.000 0.278 7 K C -0.737 175.530 176.600 -0.556 0.000 1.000 7 K CA 0.313 56.190 56.287 -0.684 0.000 1.012 7 K CB -0.245 31.505 32.500 -1.249 0.000 0.903 7 K HN 0.626 nan 8.250 nan 0.000 0.485 8 F N -0.915 119.034 119.950 -0.002 0.000 2.884 8 F HA -0.270 4.217 4.527 -0.068 0.000 0.294 8 F C 0.585 176.413 175.800 0.047 0.000 0.723 8 F CA 0.611 58.637 58.000 0.044 0.000 1.294 8 F CB -2.695 36.373 39.000 0.113 0.000 1.551 8 F HN 0.660 nan 8.300 nan 0.000 0.363 9 D N 0.663 121.096 120.400 0.054 0.000 2.440 9 D HA 0.220 4.816 4.640 -0.073 0.000 0.269 9 D C 1.468 177.623 176.300 -0.242 0.000 1.249 9 D CA 0.031 53.955 54.000 -0.127 0.000 1.055 9 D CB 0.424 41.115 40.800 -0.181 0.000 1.104 9 D HN 0.201 nan 8.370 nan 0.000 0.561 10 K N -0.326 119.715 120.400 -0.599 0.000 2.026 10 K HA -0.176 4.100 4.320 -0.073 0.000 0.208 10 K C 1.867 178.400 176.600 -0.111 0.000 1.048 10 K CA 1.276 57.360 56.287 -0.337 0.000 0.929 10 K CB -0.008 32.289 32.500 -0.339 0.000 0.713 10 K HN 0.275 nan 8.250 nan 0.000 0.439 11 K N -0.585 119.747 120.400 -0.112 0.000 2.057 11 K HA -0.084 4.192 4.320 -0.073 0.000 0.207 11 K C 2.161 178.747 176.600 -0.023 0.000 1.049 11 K CA 1.316 57.571 56.287 -0.055 0.000 0.931 11 K CB -0.214 32.251 32.500 -0.059 0.000 0.714 11 K HN 0.343 nan 8.250 nan 0.000 0.440 12 G N 1.021 109.807 108.800 -0.023 0.000 2.408 12 G HA2 -0.231 3.685 3.960 -0.073 0.000 0.217 12 G HA3 -0.231 3.685 3.960 -0.073 0.000 0.217 12 G C 1.605 176.553 174.900 0.081 0.000 1.150 12 G CA 0.849 45.960 45.100 0.019 0.000 0.776 12 G HN 0.338 nan 8.290 nan 0.000 0.542 13 A N 0.988 123.865 122.820 0.096 0.000 1.902 13 A HA -0.006 4.270 4.320 -0.073 0.000 0.217 13 A C 2.301 179.935 177.584 0.083 0.000 1.181 13 A CA 1.896 54.009 52.037 0.126 0.000 0.623 13 A CB -0.335 18.756 19.000 0.152 0.000 0.818 13 A HN 0.367 nan 8.150 nan 0.000 0.443 14 K N -0.050 120.380 120.400 0.050 0.000 2.057 14 K HA -0.101 4.175 4.320 -0.073 0.000 0.207 14 K C 0.356 176.971 176.600 0.025 0.000 1.049 14 K CA 0.861 57.167 56.287 0.032 0.000 0.931 14 K CB -0.340 32.169 32.500 0.015 0.000 0.714 14 K HN 0.428 nan 8.250 nan 0.000 0.440 18 E N 0.741 120.943 120.200 0.002 0.000 2.077 18 E HA -0.116 4.190 4.350 -0.073 0.000 0.193 18 E C 1.857 178.433 176.600 -0.039 0.000 0.989 18 E CA 0.985 57.377 56.400 -0.013 0.000 0.800 18 E CB 0.186 29.874 29.700 -0.020 0.000 0.746 18 E HN 0.376 nan 8.360 nan 0.000 0.452 19 I N 1.254 121.767 120.570 -0.095 0.000 2.252 19 I HA -0.206 3.920 4.170 -0.073 0.000 0.245 19 I C 2.661 178.706 176.117 -0.121 0.000 1.102 19 I CA 1.358 62.520 61.300 -0.230 0.000 1.385 19 I CB -1.190 36.524 38.000 -0.476 0.000 1.064 19 I HN 0.110 nan 8.210 nan 0.000 0.414 20 S N 1.566 117.282 115.700 0.026 0.000 2.447 20 S HA -0.168 4.258 4.470 -0.073 0.000 0.233 20 S C 1.687 176.425 174.600 0.230 0.000 1.006 20 S CA 0.792 59.159 58.200 0.278 0.000 0.957 20 S CB -0.446 62.890 63.200 0.227 0.000 0.773 20 S HN 0.630 nan 8.310 nan 0.000 0.507 21 K N 1.231 121.695 120.400 0.106 0.000 2.404 21 K HA 0.118 4.394 4.320 -0.073 0.000 0.194 21 K C 1.351 178.003 176.600 0.088 0.000 1.023 21 K CA 0.833 57.175 56.287 0.091 0.000 1.094 21 K CB 0.022 32.550 32.500 0.048 0.000 0.841 21 K HN 0.556 nan 8.250 nan 0.000 0.523 22 T N -1.480 113.122 114.554 0.080 0.000 2.995 22 T HA 0.044 4.350 4.350 -0.073 0.000 0.170 22 T C 1.468 176.221 174.700 0.087 0.000 0.844 22 T CA -0.274 61.861 62.100 0.058 0.000 1.137 22 T CB -0.597 68.278 68.868 0.011 0.000 2.193 22 T HN 0.018 nan 8.240 nan 0.000 0.384 23 L N 0.370 121.622 121.223 0.048 0.000 2.042 23 L HA 0.171 4.467 4.340 -0.073 0.000 0.210 23 L C 1.971 179.011 176.870 0.283 0.000 1.076 23 L CA 1.905 56.800 54.840 0.090 0.000 0.749 23 L CB -1.140 40.921 42.059 0.003 0.000 0.893 23 L HN 0.415 nan 8.230 nan 0.000 0.432 24 F N -0.563 119.438 119.950 0.084 0.000 2.789 24 F HA 0.264 4.747 4.527 -0.074 0.000 0.300 24 F C 2.358 178.255 175.800 0.161 0.000 1.132 24 F CA 0.021 58.095 58.000 0.124 0.000 1.404 24 F CB -1.644 37.504 39.000 0.246 0.000 1.114 24 F HN 0.163 nan 8.300 nan 0.000 0.584 25 A N 1.582 124.639 122.820 0.396 0.000 1.927 25 A HA -0.192 4.084 4.320 -0.073 0.000 0.220 25 A C -0.099 177.663 177.584 0.296 0.000 1.185 25 A CA 1.910 54.181 52.037 0.390 0.000 0.639 25 A CB -2.078 17.063 19.000 0.236 0.000 0.820 25 A HN 0.202 nan 8.150 nan 0.000 0.451 26 P HA -0.096 nan 4.420 nan 0.000 0.226 26 P C 1.540 178.881 177.300 0.069 0.000 1.153 26 P CA 1.159 64.326 63.100 0.111 0.000 0.777 26 P CB -0.397 31.346 31.700 0.072 0.000 0.794 27 I N -4.803 115.761 120.570 -0.010 0.000 2.546 27 I HA -0.199 3.927 4.170 -0.073 0.000 0.255 27 I C 1.903 177.948 176.117 -0.119 0.000 1.163 27 I CA 1.256 62.496 61.300 -0.100 0.000 1.457 27 I CB -1.057 36.843 38.000 -0.168 0.000 1.092 27 I HN -0.183 nan 8.210 nan 0.000 0.434 28 Y N 2.096 122.477 120.300 0.135 0.000 2.163 28 Y HA 0.044 4.549 4.550 -0.075 0.000 0.288 28 Y C -0.045 175.896 175.900 0.068 0.000 1.136 28 Y CA 1.315 59.481 58.100 0.110 0.000 1.147 28 Y CB -2.369 36.165 38.460 0.122 0.000 0.987 28 Y HN 0.240 nan 8.280 nan 0.000 0.509 29 P HA -0.157 nan 4.420 nan 0.000 0.218 29 P C 1.500 178.834 177.300 0.056 0.000 1.149 29 P CA 1.484 64.649 63.100 0.109 0.000 0.817 29 P CB 0.021 31.777 31.700 0.095 0.000 0.785 30 I N -0.528 120.069 120.570 0.045 0.000 2.202 30 I HA -0.163 3.964 4.170 -0.073 0.000 0.242 30 I C 2.563 178.666 176.117 -0.023 0.000 1.091 30 I CA 1.198 62.505 61.300 0.011 0.000 1.368 30 I CB -1.195 36.818 38.000 0.021 0.000 1.058 30 I HN -0.076 nan 8.210 nan 0.000 0.410 31 I N 1.000 121.562 120.570 -0.013 0.000 2.226 31 I HA -0.263 3.864 4.170 -0.073 0.000 0.245 31 I C 2.777 178.813 176.117 -0.136 0.000 1.100 31 I CA 1.311 62.567 61.300 -0.074 0.000 1.374 31 I CB -0.448 37.550 38.000 -0.004 0.000 1.057 31 I HN 0.116 nan 8.210 nan 0.000 0.413 32 A N 0.383 123.179 122.820 -0.041 0.000 1.908 32 A HA -0.296 3.980 4.320 -0.073 0.000 0.218 32 A C 2.323 179.859 177.584 -0.080 0.000 1.181 32 A CA 2.152 54.162 52.037 -0.045 0.000 0.627 32 A CB -0.710 18.310 19.000 0.034 0.000 0.818 32 A HN 0.531 nan 8.150 nan 0.000 0.445 33 E N -0.187 119.974 120.200 -0.064 0.000 2.077 33 E HA -0.234 4.072 4.350 -0.073 0.000 0.193 33 E C 1.717 178.231 176.600 -0.142 0.000 0.989 33 E CA 1.316 57.672 56.400 -0.074 0.000 0.800 33 E CB -0.165 29.508 29.700 -0.044 0.000 0.746 33 E HN 0.563 nan 8.360 nan 0.000 0.452 34 N N 0.670 119.255 118.700 -0.192 0.000 2.104 34 N HA -0.165 4.532 4.740 -0.073 0.000 0.190 34 N C 1.946 177.181 175.510 -0.459 0.000 1.024 34 N CA 1.238 54.116 53.050 -0.286 0.000 0.853 34 N CB -0.261 38.050 38.487 -0.293 0.000 1.008 34 N HN 0.300 nan 8.380 nan 0.000 0.424 35 I N 0.723 120.975 120.570 -0.529 0.000 2.202 35 I HA -0.188 3.938 4.170 -0.073 0.000 0.242 35 I C 2.014 177.977 176.117 -0.257 0.000 1.091 35 I CA 0.765 61.723 61.300 -0.570 0.000 1.368 35 I CB -0.171 37.555 38.000 -0.456 0.000 1.058 35 I HN 0.030 nan 8.210 nan 0.000 0.410 36 I N 0.907 121.397 120.570 -0.133 0.000 2.163 36 I HA -0.317 3.809 4.170 -0.073 0.000 0.243 36 I C 2.155 178.216 176.117 -0.095 0.000 1.085 36 I CA 1.416 62.694 61.300 -0.037 0.000 1.347 36 I CB -0.514 37.479 38.000 -0.011 0.000 1.044 36 I HN 0.304 nan 8.210 nan 0.000 0.408 37 N N 0.495 119.102 118.700 -0.155 0.000 2.188 37 N HA -0.172 4.524 4.740 -0.073 0.000 0.184 37 N C 1.851 177.230 175.510 -0.219 0.000 1.018 37 N CA 1.005 53.963 53.050 -0.153 0.000 0.858 37 N CB -0.386 38.016 38.487 -0.143 0.000 0.989 37 N HN 0.334 nan 8.380 nan 0.000 0.426 38 R N -0.365 119.894 120.500 -0.401 0.000 2.066 38 R HA -0.013 4.284 4.340 -0.073 0.000 0.232 38 R C 0.986 176.973 176.300 -0.521 0.000 1.131 38 R CA 1.353 57.089 56.100 -0.606 0.000 0.955 38 R CB -0.083 29.562 30.300 -1.092 0.000 0.851 38 R HN 0.117 nan 8.270 nan 0.000 0.432 39 F N -1.010 118.901 119.950 -0.064 0.000 2.717 39 F HA 0.397 4.898 4.527 -0.044 0.000 0.295 39 F C 1.526 177.315 175.800 -0.019 0.000 1.117 39 F CA 0.364 58.347 58.000 -0.028 0.000 1.361 39 F CB 0.321 39.312 39.000 -0.016 0.000 1.112 39 F HN 0.303 nan 8.300 nan 0.000 0.594 40 G N 1.540 110.399 108.800 0.099 0.000 2.168 40 G HA2 -0.325 3.591 3.960 -0.073 0.000 0.257 40 G HA3 -0.325 3.591 3.960 -0.073 0.000 0.257 40 G C 0.169 175.101 174.900 0.054 0.000 0.997 40 G CA 0.173 45.303 45.100 0.050 0.000 0.708 40 G HN 0.349 nan 8.290 nan 0.000 0.520 41 I N 1.433 122.077 120.570 0.124 0.000 2.312 41 I HA 0.421 4.547 4.170 -0.073 0.000 0.291 41 I C 1.419 177.509 176.117 -0.046 0.000 1.031 41 I CA 0.311 61.666 61.300 0.092 0.000 1.293 41 I CB 1.434 39.581 38.000 0.247 0.000 1.403 41 I HN 0.208 nan 8.210 nan 0.000 0.484 42 T N 1.333 115.676 114.554 -0.353 0.000 3.016 42 T HA 0.624 4.930 4.350 -0.073 0.000 0.271 42 T C 0.244 174.367 174.700 -0.962 0.000 0.968 42 T CA -0.057 61.716 62.100 -0.546 0.000 0.891 42 T CB 0.554 69.272 68.868 -0.249 0.000 1.149 42 T HN 0.611 nan 8.240 nan 0.000 0.524 43 A N -0.466 121.760 122.820 -0.990 0.000 2.568 43 A HA 0.951 5.227 4.320 -0.073 0.000 0.291 43 A C 0.489 177.826 177.584 -0.411 0.000 1.159 43 A CA -0.195 51.416 52.037 -0.710 0.000 0.679 43 A CB 0.821 19.631 19.000 -0.317 0.000 1.285 43 A HN 1.444 nan 8.150 nan 0.000 0.428 44 G N -0.904 107.821 108.800 -0.125 0.000 2.475 44 G HA2 0.382 4.298 3.960 -0.073 0.000 0.223 44 G HA3 0.382 4.298 3.960 -0.073 0.000 0.223 44 G C 0.115 175.120 174.900 0.175 0.000 1.201 44 G CA 0.563 45.672 45.100 0.015 0.000 0.962 44 G HN 2.509 nan 8.290 nan 0.000 0.586 45 T N -2.532 112.087 114.554 0.108 0.000 2.823 45 T HA 0.587 4.894 4.350 -0.073 0.000 0.279 45 T C -0.336 174.361 174.700 -0.005 0.000 0.998 45 T CA 0.167 62.281 62.100 0.024 0.000 0.994 45 T CB 1.566 70.227 68.868 -0.345 0.000 0.960 45 T HN 1.971 nan 8.240 nan 0.000 0.448 46 C N 5.469 124.705 119.300 -0.106 0.000 2.396 46 C HA 0.741 5.157 4.460 -0.073 0.000 0.321 46 C C -1.040 173.868 174.990 -0.137 0.000 1.233 46 C CA -0.943 57.873 59.018 -0.337 0.000 1.440 46 C CB -0.396 26.822 27.740 -0.869 0.000 2.110 46 C HN 0.894 nan 8.230 nan 0.000 0.473 47 I N 5.166 125.678 120.570 -0.097 0.000 2.354 47 I HA 0.350 4.477 4.170 -0.073 0.000 0.292 47 I C -0.175 175.911 176.117 -0.051 0.000 0.989 47 I CA -0.011 61.266 61.300 -0.040 0.000 1.188 47 I CB 1.397 39.391 38.000 -0.011 0.000 1.342 47 I HN 0.675 nan 8.210 nan 0.000 0.457 48 D N 7.472 127.854 120.400 -0.031 0.000 2.412 48 D HA 0.397 4.993 4.640 -0.073 0.000 0.224 48 D C -0.331 175.976 176.300 0.012 0.000 1.093 48 D CA -0.283 53.718 54.000 0.001 0.000 0.850 48 D CB 0.614 41.418 40.800 0.007 0.000 1.046 48 D HN 0.324 nan 8.370 nan 0.000 0.507 49 I N 2.761 123.350 120.570 0.030 0.000 2.371 49 I HA 0.338 4.465 4.170 -0.073 0.000 0.290 49 I C 1.338 177.507 176.117 0.086 0.000 1.028 49 I CA -0.486 60.828 61.300 0.022 0.000 1.345 49 I CB 1.456 39.459 38.000 0.004 0.000 1.407 49 I HN 0.683 nan 8.210 nan 0.000 0.501 50 G N 4.197 113.019 108.800 0.036 0.000 2.298 50 G HA2 -0.273 3.644 3.960 -0.073 0.000 0.287 50 G HA3 -0.273 3.644 3.960 -0.073 0.000 0.287 50 G C 0.813 175.749 174.900 0.059 0.000 1.075 50 G CA 0.445 45.568 45.100 0.039 0.000 0.960 50 G HN 0.809 nan 8.290 nan 0.000 0.502 51 S N -0.736 114.991 115.700 0.045 0.000 2.447 51 S HA 0.313 4.739 4.470 -0.073 0.000 0.233 51 S C 2.555 177.191 174.600 0.060 0.000 1.006 51 S CA 1.171 59.403 58.200 0.054 0.000 0.957 51 S CB -0.191 63.026 63.200 0.029 0.000 0.773 51 S HN 2.540 nan 8.310 nan 0.000 0.507 52 G N 2.605 111.440 108.800 0.059 0.000 2.574 52 G HA2 -0.285 3.631 3.960 -0.073 0.000 0.286 52 G HA3 -0.285 3.631 3.960 -0.073 0.000 0.286 52 G C -1.877 173.059 174.900 0.061 0.000 1.212 52 G CA 0.122 45.268 45.100 0.077 0.000 0.979 52 G HN 0.452 nan 8.290 nan 0.000 0.557 53 P HA 0.206 nan 4.420 nan 0.000 0.234 53 P C 1.166 178.458 177.300 -0.013 0.000 1.167 53 P CA 2.216 65.332 63.100 0.028 0.000 0.763 53 P CB -0.159 31.558 31.700 0.028 0.000 0.835 54 G N -1.393 107.391 108.800 -0.027 0.000 2.159 54 G HA2 -0.254 3.662 3.960 -0.073 0.000 0.227 54 G HA3 -0.254 3.662 3.960 -0.073 0.000 0.227 54 G C 1.080 175.911 174.900 -0.115 0.000 0.986 54 G CA 0.133 45.207 45.100 -0.044 0.000 0.651 54 G HN 0.442 nan 8.290 nan 0.000 0.523 55 A N -0.418 122.242 122.820 -0.267 0.000 1.969 55 A HA 0.313 4.589 4.320 -0.073 0.000 0.218 55 A C 2.313 179.673 177.584 -0.372 0.000 1.169 55 A CA 2.171 53.901 52.037 -0.511 0.000 0.635 55 A CB -0.188 18.095 19.000 -1.196 0.000 0.810 55 A HN 1.253 nan 8.150 nan 0.000 0.445 56 L N -0.352 120.772 121.223 -0.165 0.000 2.072 56 L HA -0.031 4.266 4.340 -0.073 0.000 0.205 56 L C 2.490 179.394 176.870 0.055 0.000 1.079 56 L CA 2.353 57.266 54.840 0.122 0.000 0.752 56 L CB -0.677 41.528 42.059 0.243 0.000 0.906 56 L HN 0.268 nan 8.230 nan 0.000 0.436 57 S N -0.253 115.455 115.700 0.014 0.000 2.356 57 S HA -0.141 4.285 4.470 -0.073 0.000 0.223 57 S C 1.973 176.582 174.600 0.015 0.000 1.032 57 S CA 1.780 59.986 58.200 0.009 0.000 1.005 57 S CB -0.414 62.786 63.200 0.001 0.000 0.867 57 S HN 0.463 nan 8.310 nan 0.000 0.449 58 I N 1.579 122.147 120.570 -0.003 0.000 2.226 58 I HA -0.240 3.886 4.170 -0.073 0.000 0.245 58 I C 2.668 178.805 176.117 0.033 0.000 1.100 58 I CA 1.179 62.483 61.300 0.007 0.000 1.374 58 I CB -0.469 37.520 38.000 -0.017 0.000 1.057 58 I HN 0.271 nan 8.210 nan 0.000 0.413 59 A N 0.493 123.342 122.820 0.048 0.000 1.902 59 A HA -0.204 4.072 4.320 -0.073 0.000 0.217 59 A C 2.231 179.861 177.584 0.077 0.000 1.181 59 A CA 1.427 53.515 52.037 0.084 0.000 0.623 59 A CB -0.752 18.339 19.000 0.151 0.000 0.818 59 A HN 0.366 nan 8.150 nan 0.000 0.443 60 L N -0.225 121.042 121.223 0.073 0.000 2.046 60 L HA -0.035 4.261 4.340 -0.073 0.000 0.208 60 L C 2.693 179.632 176.870 0.116 0.000 1.077 60 L CA 2.042 56.935 54.840 0.088 0.000 0.747 60 L CB -0.856 41.234 42.059 0.053 0.000 0.896 60 L HN 0.351 nan 8.230 nan 0.000 0.432 61 A N -0.698 122.176 122.820 0.090 0.000 1.940 61 A HA -0.245 4.031 4.320 -0.073 0.000 0.219 61 A C 2.292 179.917 177.584 0.068 0.000 1.176 61 A CA 1.948 54.038 52.037 0.088 0.000 0.631 61 A CB -0.516 18.521 19.000 0.062 0.000 0.814 61 A HN 0.508 nan 8.150 nan 0.000 0.446 62 K N -0.772 119.662 120.400 0.057 0.000 2.365 62 K HA -0.052 4.224 4.320 -0.073 0.000 0.199 62 K C 1.458 178.082 176.600 0.040 0.000 1.045 62 K CA 1.138 57.451 56.287 0.044 0.000 0.962 62 K CB -0.009 32.516 32.500 0.043 0.000 0.759 62 K HN 0.601 nan 8.250 nan 0.000 0.469 63 Q N -0.087 119.743 119.800 0.051 0.000 2.217 63 Q HA 0.071 4.368 4.340 -0.073 0.000 0.217 63 Q C -0.140 175.880 176.000 0.032 0.000 0.844 63 Q CA -0.169 55.657 55.803 0.038 0.000 0.957 63 Q CB 1.228 29.989 28.738 0.039 0.000 1.127 63 Q HN 0.156 nan 8.270 nan 0.000 0.503 64 S N -1.422 114.304 115.700 0.044 0.000 2.752 64 S HA 0.322 4.748 4.470 -0.073 0.000 0.284 64 S C -0.858 173.729 174.600 -0.021 0.000 1.189 64 S CA -0.843 57.356 58.200 -0.001 0.000 0.835 64 S CB 1.177 64.426 63.200 0.082 0.000 1.192 64 S HN -0.053 nan 8.310 nan 0.000 0.506 65 D N -0.006 120.318 120.400 -0.127 0.000 2.462 65 D HA 0.334 4.930 4.640 -0.073 0.000 0.221 65 D C -0.694 175.557 176.300 -0.082 0.000 1.173 65 D CA -0.048 53.892 54.000 -0.099 0.000 0.831 65 D CB -0.156 40.569 40.800 -0.126 0.000 1.001 65 D HN 0.326 nan 8.370 nan 0.000 0.499 66 F N 1.527 121.471 119.950 -0.011 0.000 2.506 66 F HA 0.030 4.514 4.527 -0.071 0.000 0.351 66 F C 1.469 177.266 175.800 -0.004 0.000 1.136 66 F CA -0.053 57.940 58.000 -0.013 0.000 1.298 66 F CB 0.712 39.706 39.000 -0.009 0.000 1.145 66 F HN -0.295 nan 8.300 nan 0.000 0.593 67 S N 3.961 119.803 115.700 0.237 0.000 2.430 67 S HA 0.571 4.997 4.470 -0.073 0.000 0.289 67 S C -0.527 174.156 174.600 0.138 0.000 1.143 67 S CA -0.556 57.732 58.200 0.146 0.000 1.067 67 S CB -0.490 62.776 63.200 0.110 0.000 0.964 67 S HN 0.434 nan 8.310 nan 0.000 0.485 68 I N 5.335 125.961 120.570 0.095 0.000 2.441 68 I HA 0.505 4.631 4.170 -0.073 0.000 0.295 68 I C 0.169 176.311 176.117 0.041 0.000 0.994 68 I CA -0.740 60.585 61.300 0.040 0.000 1.144 68 I CB 1.692 39.704 38.000 0.019 0.000 1.314 68 I HN 0.468 nan 8.210 nan 0.000 0.445 69 R N 4.845 125.364 120.500 0.031 0.000 2.393 69 R HA 0.698 4.994 4.340 -0.073 0.000 0.315 69 R C -0.828 175.471 176.300 -0.002 0.000 0.952 69 R CA -0.765 55.347 56.100 0.020 0.000 0.842 69 R CB 1.912 32.227 30.300 0.025 0.000 1.163 69 R HN 0.686 nan 8.270 nan 0.000 0.450 70 A N 4.161 126.980 122.820 -0.003 0.000 2.280 70 A HA 0.323 4.599 4.320 -0.073 0.000 0.320 70 A C -0.779 176.800 177.584 -0.008 0.000 1.366 70 A CA -0.556 51.479 52.037 -0.003 0.000 0.938 70 A CB 0.281 19.283 19.000 0.004 0.000 1.157 70 A HN 0.580 nan 8.150 nan 0.000 0.536 71 L N 2.862 124.074 121.223 -0.017 0.000 2.282 71 L HA 0.632 4.928 4.340 -0.073 0.000 0.288 71 L C -0.742 176.116 176.870 -0.020 0.000 1.033 71 L CA 0.192 55.013 54.840 -0.031 0.000 0.807 71 L CB 1.124 43.144 42.059 -0.066 0.000 1.209 71 L HN 0.675 nan 8.230 nan 0.000 0.423 72 D N 3.165 123.569 120.400 0.006 0.000 2.859 72 D HA 0.148 4.744 4.640 -0.073 0.000 0.223 72 D C 0.078 176.466 176.300 0.147 0.000 1.218 72 D CA -0.355 53.674 54.000 0.048 0.000 0.850 72 D CB 1.553 42.389 40.800 0.060 0.000 1.656 72 D HN 0.422 nan 8.370 nan 0.000 0.484 73 F N 1.669 121.583 119.950 -0.059 0.000 2.797 73 F HA 0.260 4.747 4.527 -0.068 0.000 0.302 73 F C 0.342 176.132 175.800 -0.016 0.000 1.130 73 F CA -0.734 57.244 58.000 -0.038 0.000 1.387 73 F CB -0.796 38.191 39.000 -0.022 0.000 1.107 73 F HN 0.062 nan 8.300 nan 0.000 0.577 74 S N 2.037 117.870 115.700 0.222 0.000 2.420 74 S HA 0.264 4.690 4.470 -0.073 0.000 0.313 74 S C 1.165 175.755 174.600 -0.017 0.000 1.079 74 S CA -0.637 57.585 58.200 0.038 0.000 1.104 74 S CB 0.615 63.916 63.200 0.169 0.000 0.969 74 S HN 0.520 nan 8.310 nan 0.000 0.471 75 K N 3.798 124.103 120.400 -0.159 0.000 2.147 75 K HA -0.082 4.195 4.320 -0.073 0.000 0.205 75 K C 0.504 176.946 176.600 -0.262 0.000 1.049 75 K CA 0.824 56.975 56.287 -0.226 0.000 0.936 75 K CB -0.454 31.865 32.500 -0.303 0.000 0.722 75 K HN 0.662 nan 8.250 nan 0.000 0.446 79 E N 1.663 121.870 120.200 0.011 0.000 2.077 79 E HA 0.029 4.335 4.350 -0.073 0.000 0.193 79 E C 1.655 178.272 176.600 0.029 0.000 0.989 79 E CA 1.126 57.536 56.400 0.016 0.000 0.800 79 E CB 0.037 29.752 29.700 0.024 0.000 0.746 79 E HN 0.288 nan 8.360 nan 0.000 0.452 80 I N 0.801 121.398 120.570 0.044 0.000 2.252 80 I HA -0.226 3.900 4.170 -0.073 0.000 0.245 80 I C 2.581 178.715 176.117 0.027 0.000 1.102 80 I CA 0.904 62.228 61.300 0.040 0.000 1.385 80 I CB -0.340 37.692 38.000 0.053 0.000 1.064 80 I HN 0.191 nan 8.210 nan 0.000 0.414 81 A N 0.729 123.565 122.820 0.027 0.000 1.902 81 A HA -0.228 4.049 4.320 -0.073 0.000 0.217 81 A C 2.270 179.861 177.584 0.011 0.000 1.181 81 A CA 1.513 53.559 52.037 0.015 0.000 0.623 81 A CB -0.817 18.193 19.000 0.016 0.000 0.818 81 A HN 0.378 nan 8.150 nan 0.000 0.443 82 L N -0.065 121.164 121.223 0.011 0.000 2.046 82 L HA -0.169 4.128 4.340 -0.073 0.000 0.208 82 L C 2.396 179.272 176.870 0.009 0.000 1.077 82 L CA 2.595 57.440 54.840 0.008 0.000 0.747 82 L CB -0.384 41.679 42.059 0.006 0.000 0.896 82 L HN 0.484 nan 8.230 nan 0.000 0.432 83 K N -0.880 119.527 120.400 0.012 0.000 2.026 83 K HA -0.191 4.085 4.320 -0.073 0.000 0.208 83 K C 1.913 178.519 176.600 0.010 0.000 1.048 83 K CA 1.597 57.891 56.287 0.012 0.000 0.929 83 K CB -0.101 32.408 32.500 0.015 0.000 0.713 83 K HN 0.370 nan 8.250 nan 0.000 0.439 84 N N 1.543 120.248 118.700 0.009 0.000 2.120 84 N HA -0.179 4.517 4.740 -0.073 0.000 0.188 84 N C 1.936 177.448 175.510 0.004 0.000 1.024 84 N CA 1.684 54.737 53.050 0.005 0.000 0.852 84 N CB -0.352 38.133 38.487 -0.002 0.000 1.003 84 N HN 0.516 nan 8.380 nan 0.000 0.424 85 I N -1.693 118.880 120.570 0.004 0.000 2.353 85 I HA 0.003 4.129 4.170 -0.073 0.000 0.248 85 I C 2.084 178.206 176.117 0.009 0.000 1.119 85 I CA 1.098 62.402 61.300 0.006 0.000 1.417 85 I CB -0.338 37.667 38.000 0.007 0.000 1.078 85 I HN -0.081 nan 8.210 nan 0.000 0.421 86 A N 1.604 124.430 122.820 0.009 0.000 1.873 86 A HA -0.202 4.075 4.320 -0.073 0.000 0.215 86 A C 1.917 179.507 177.584 0.010 0.000 1.186 86 A CA 2.076 54.118 52.037 0.009 0.000 0.616 86 A CB -0.788 18.217 19.000 0.009 0.000 0.823 86 A HN 0.483 nan 8.150 nan 0.000 0.442 87 D N 0.127 120.533 120.400 0.010 0.000 2.182 87 D HA -0.052 4.544 4.640 -0.073 0.000 0.201 87 D C 1.910 178.217 176.300 0.011 0.000 0.986 87 D CA 1.490 55.496 54.000 0.010 0.000 0.847 87 D CB -0.291 40.515 40.800 0.011 0.000 0.942 87 D HN 0.440 nan 8.370 nan 0.000 0.467 88 A N 0.179 123.006 122.820 0.011 0.000 2.238 88 A HA -0.013 4.263 4.320 -0.073 0.000 0.208 88 A C 0.782 178.374 177.584 0.014 0.000 1.177 88 A CA 0.362 52.407 52.037 0.013 0.000 0.804 88 A CB -0.388 18.619 19.000 0.012 0.000 0.823 88 A HN 0.201 nan 8.150 nan 0.000 0.482 89 N N -1.585 117.123 118.700 0.013 0.000 2.738 89 N HA -0.147 4.550 4.740 -0.073 0.000 0.249 89 N C -0.062 175.457 175.510 0.015 0.000 1.047 89 N CA 0.831 53.889 53.050 0.013 0.000 0.707 89 N CB -1.690 36.804 38.487 0.012 0.000 0.937 89 N HN 0.474 nan 8.380 nan 0.000 0.545 90 L N -0.947 120.286 121.223 0.015 0.000 3.122 90 L HA 0.297 4.593 4.340 -0.073 0.000 0.274 90 L C 1.292 178.173 176.870 0.018 0.000 1.222 90 L CA -0.334 54.517 54.840 0.018 0.000 1.028 90 L CB 0.102 42.173 42.059 0.020 0.000 1.386 90 L HN 0.115 nan 8.230 nan 0.000 0.578 91 N N 0.918 119.627 118.700 0.015 0.000 2.289 91 N HA -0.200 4.496 4.740 -0.073 0.000 0.184 91 N C 1.543 177.064 175.510 0.017 0.000 1.016 91 N CA 1.556 54.615 53.050 0.015 0.000 0.872 91 N CB 0.107 38.601 38.487 0.011 0.000 0.973 91 N HN 0.444 nan 8.380 nan 0.000 0.433 92 D N -0.467 119.944 120.400 0.019 0.000 2.312 92 D HA -0.093 4.503 4.640 -0.073 0.000 0.211 92 D C 1.265 177.582 176.300 0.029 0.000 0.964 92 D CA 0.736 54.749 54.000 0.021 0.000 0.877 92 D CB 0.093 40.904 40.800 0.018 0.000 0.924 92 D HN 0.158 nan 8.370 nan 0.000 0.515 93 R N -0.079 120.441 120.500 0.032 0.000 2.225 93 R HA 0.380 4.677 4.340 -0.073 0.000 0.194 93 R C 0.531 176.859 176.300 0.047 0.000 0.957 93 R CA 0.029 56.155 56.100 0.044 0.000 1.042 93 R CB 0.959 31.287 30.300 0.045 0.000 1.004 93 R HN 0.256 nan 8.270 nan 0.000 0.509 94 I N 1.187 121.778 120.570 0.034 0.000 2.478 94 I HA 0.236 4.362 4.170 -0.073 0.000 0.287 94 I C -0.493 175.637 176.117 0.022 0.000 1.042 94 I CA -0.613 60.704 61.300 0.029 0.000 1.067 94 I CB 2.533 40.546 38.000 0.021 0.000 1.233 94 I HN -0.164 nan 8.210 nan 0.000 0.431 95 Q N 6.357 126.170 119.800 0.021 0.000 2.290 95 Q HA 0.462 4.758 4.340 -0.073 0.000 0.259 95 Q C -1.038 174.964 176.000 0.004 0.000 0.941 95 Q CA -0.810 55.000 55.803 0.012 0.000 0.912 95 Q CB 1.458 30.204 28.738 0.012 0.000 1.244 95 Q HN 0.473 nan 8.270 nan 0.000 0.441 96 I N 4.541 125.112 120.570 0.000 0.000 2.416 96 I HA 0.200 4.326 4.170 -0.073 0.000 0.288 96 I C -0.267 175.844 176.117 -0.011 0.000 1.051 96 I CA -0.333 60.966 61.300 -0.003 0.000 1.375 96 I CB 1.053 39.053 38.000 -0.000 0.000 1.407 96 I HN 0.402 nan 8.210 nan 0.000 0.516 97 V N 6.295 126.200 119.914 -0.015 0.000 2.444 97 V HA 0.250 4.326 4.120 -0.073 0.000 0.294 97 V C 0.058 176.142 176.094 -0.017 0.000 1.022 97 V CA -0.902 61.383 62.300 -0.025 0.000 0.850 97 V CB 1.649 33.447 31.823 -0.041 0.000 0.992 97 V HN 0.711 nan 8.190 nan 0.000 0.426 98 Q N 3.337 123.127 119.800 -0.016 0.000 2.307 98 Q HA 0.626 4.923 4.340 -0.073 0.000 0.259 98 Q C 0.051 176.050 176.000 -0.001 0.000 0.998 98 Q CA 0.809 56.609 55.803 -0.004 0.000 0.923 98 Q CB 0.853 29.581 28.738 -0.016 0.000 1.196 98 Q HN 1.078 nan 8.270 nan 0.000 0.416 99 G N 2.637 111.451 108.800 0.023 0.000 2.322 99 G HA2 0.247 4.163 3.960 -0.073 0.000 0.295 99 G HA3 0.247 4.163 3.960 -0.073 0.000 0.295 99 G C -2.000 172.919 174.900 0.031 0.000 1.369 99 G CA -0.747 44.363 45.100 0.016 0.000 0.821 99 G HN 0.528 nan 8.290 nan 0.000 0.536 100 D N -0.511 119.888 120.400 -0.002 0.000 2.350 100 D HA 0.376 4.973 4.640 -0.073 0.000 0.245 100 D C 1.319 177.483 176.300 -0.226 0.000 1.036 100 D CA -0.457 53.513 54.000 -0.049 0.000 0.848 100 D CB 2.463 43.327 40.800 0.106 0.000 1.307 100 D HN 0.271 nan 8.370 nan 0.000 0.469 101 V N 4.247 123.862 119.914 -0.499 0.000 2.688 101 V HA -0.243 3.833 4.120 -0.073 0.000 0.256 101 V C 1.193 176.889 176.094 -0.664 0.000 1.084 101 V CA 1.990 63.835 62.300 -0.757 0.000 1.103 101 V CB -0.680 30.263 31.823 -1.465 0.000 0.688 101 V HN 0.529 nan 8.190 nan 0.000 0.480 102 H N -0.465 118.405 119.070 -0.332 0.000 2.547 102 H HA 0.212 4.729 4.556 -0.065 0.000 0.266 102 H C 0.763 176.014 175.328 -0.127 0.000 0.988 102 H CA 0.833 56.761 56.048 -0.201 0.000 1.147 102 H CB 0.034 29.722 29.762 -0.124 0.000 1.365 102 H HN 0.521 nan 8.280 nan 0.000 0.589 103 N N 0.450 119.122 118.700 -0.047 0.000 2.884 103 N HA 0.085 4.781 4.740 -0.073 0.000 0.211 103 N C -1.593 173.876 175.510 -0.069 0.000 1.442 103 N CA -0.138 52.890 53.050 -0.036 0.000 0.757 103 N CB -0.091 38.397 38.487 0.002 0.000 1.461 103 N HN 0.028 nan 8.380 nan 0.000 0.557 104 I N 1.980 122.488 120.570 -0.103 0.000 2.471 104 I HA 0.271 4.397 4.170 -0.073 0.000 0.286 104 I C -1.433 174.627 176.117 -0.094 0.000 1.079 104 I CA -1.465 59.766 61.300 -0.117 0.000 1.398 104 I CB 1.014 38.928 38.000 -0.143 0.000 1.403 104 I HN 0.275 nan 8.210 nan 0.000 0.530 105 P HA 0.273 nan 4.420 nan 0.000 0.218 105 P C -0.637 176.584 177.300 -0.130 0.000 1.793 105 P CA 0.254 63.299 63.100 -0.091 0.000 0.941 105 P CB -0.058 31.597 31.700 -0.075 0.000 1.919 106 I N 0.873 121.357 120.570 -0.144 0.000 2.686 106 I HA 0.220 4.346 4.170 -0.073 0.000 0.295 106 I C 0.877 176.901 176.117 -0.156 0.000 1.114 106 I CA -1.260 59.910 61.300 -0.218 0.000 1.038 106 I CB 2.752 40.620 38.000 -0.219 0.000 1.238 106 I HN 0.172 nan 8.210 nan 0.000 0.420 107 E N 3.921 124.015 120.200 -0.178 0.000 2.409 107 E HA 0.103 4.409 4.350 -0.073 0.000 0.257 107 E C -0.924 175.673 176.600 -0.006 0.000 1.150 107 E CA -0.588 55.771 56.400 -0.070 0.000 0.942 107 E CB 0.585 30.262 29.700 -0.039 0.000 0.979 107 E HN 0.319 nan 8.360 nan 0.000 0.447 108 D N 1.572 121.975 120.400 0.005 0.000 2.472 108 D HA -0.013 4.583 4.640 -0.073 0.000 0.237 108 D C -0.026 176.297 176.300 0.038 0.000 1.141 108 D CA 0.416 54.423 54.000 0.011 0.000 0.875 108 D CB 0.048 40.849 40.800 0.002 0.000 1.192 108 D HN 0.497 nan 8.370 nan 0.000 0.450 109 N N 0.971 119.678 118.700 0.013 0.000 2.725 109 N HA -0.297 4.399 4.740 -0.073 0.000 0.249 109 N C 0.257 175.791 175.510 0.040 0.000 1.103 109 N CA 0.442 53.489 53.050 -0.006 0.000 0.707 109 N CB -1.615 36.859 38.487 -0.022 0.000 1.043 109 N HN 0.578 nan 8.380 nan 0.000 0.553 110 Y N 0.029 120.297 120.300 -0.054 0.000 2.347 110 Y HA 0.342 4.818 4.550 -0.125 0.000 0.294 110 Y C 1.189 177.068 175.900 -0.035 0.000 1.117 110 Y CA 1.185 59.261 58.100 -0.039 0.000 1.184 110 Y CB 0.277 38.714 38.460 -0.038 0.000 1.047 110 Y HN 0.248 nan 8.280 nan 0.000 0.546 111 A N 0.732 123.545 122.820 -0.012 0.000 2.289 111 A HA 0.220 4.496 4.320 -0.073 0.000 0.298 111 A C 0.510 178.034 177.584 -0.100 0.000 1.208 111 A CA -0.219 51.776 52.037 -0.071 0.000 0.845 111 A CB 0.135 19.151 19.000 0.026 0.000 1.125 111 A HN 0.493 nan 8.150 nan 0.000 0.517 112 D N 0.687 121.028 120.400 -0.098 0.000 2.183 112 D HA -0.000 4.596 4.640 -0.073 0.000 0.203 112 D C -0.017 176.253 176.300 -0.050 0.000 0.969 112 D CA 1.393 55.369 54.000 -0.040 0.000 0.842 112 D CB 0.193 41.024 40.800 0.052 0.000 0.957 112 D HN 0.375 nan 8.370 nan 0.000 0.484 113 L N 0.427 121.596 121.223 -0.090 0.000 2.493 113 L HA 0.407 4.703 4.340 -0.073 0.000 0.265 113 L C -1.711 175.064 176.870 -0.159 0.000 0.954 113 L CA -0.510 54.234 54.840 -0.161 0.000 0.844 113 L CB 2.294 44.209 42.059 -0.240 0.000 1.302 113 L HN -0.235 nan 8.230 nan 0.000 0.405 114 I N 5.778 126.283 120.570 -0.109 0.000 2.418 114 I HA 0.625 4.751 4.170 -0.073 0.000 0.287 114 I C -0.483 175.633 176.117 -0.002 0.000 1.008 114 I CA -0.968 60.298 61.300 -0.056 0.000 1.104 114 I CB 1.935 39.919 38.000 -0.026 0.000 1.264 114 I HN 0.493 nan 8.210 nan 0.000 0.438 115 V N 2.201 122.123 119.914 0.013 0.000 2.960 115 V HA 0.896 4.972 4.120 -0.073 0.000 0.315 115 V C -0.435 175.738 176.094 0.131 0.000 1.087 115 V CA -0.470 61.893 62.300 0.105 0.000 0.982 115 V CB 1.966 33.829 31.823 0.066 0.000 1.039 115 V HN 0.759 nan 8.190 nan 0.000 0.437 116 S N 2.081 117.910 115.700 0.216 0.000 2.582 116 S HA 0.534 4.960 4.470 -0.073 0.000 0.287 116 S C -1.138 173.604 174.600 0.236 0.000 1.146 116 S CA -0.775 57.535 58.200 0.183 0.000 0.941 116 S CB 1.427 64.710 63.200 0.137 0.000 1.115 116 S HN 1.220 nan 8.310 nan 0.000 0.458 117 R N 2.848 123.480 120.500 0.221 0.000 2.393 117 R HA 0.578 4.875 4.340 -0.073 0.000 0.315 117 R C 1.106 177.471 176.300 0.108 0.000 0.952 117 R CA 0.657 56.881 56.100 0.206 0.000 0.842 117 R CB 0.819 31.331 30.300 0.354 0.000 1.163 117 R HN 1.294 nan 8.270 nan 0.000 0.450 118 G N 1.765 110.558 108.800 -0.011 0.000 2.396 118 G HA2 -0.398 3.519 3.960 -0.073 0.000 0.242 118 G HA3 -0.398 3.519 3.960 -0.073 0.000 0.242 118 G C 0.921 175.831 174.900 0.016 0.000 1.069 118 G CA 0.799 45.971 45.100 0.121 0.000 0.633 118 G HN 0.593 nan 8.290 nan 0.000 0.517 119 S N -0.282 115.371 115.700 -0.078 0.000 2.382 119 S HA -0.045 4.381 4.470 -0.073 0.000 0.228 119 S C 2.432 176.524 174.600 -0.847 0.000 1.027 119 S CA 2.280 60.422 58.200 -0.096 0.000 0.991 119 S CB -0.312 62.939 63.200 0.086 0.000 0.823 119 S HN 1.249 nan 8.310 nan 0.000 0.469 120 V N 1.008 120.032 119.914 -1.483 0.000 2.469 120 V HA -0.135 3.942 4.120 -0.073 0.000 0.251 120 V C 1.637 177.018 176.094 -1.189 0.000 1.064 120 V CA 1.900 62.924 62.300 -2.127 0.000 1.066 120 V CB -0.803 30.004 31.823 -1.693 0.000 0.667 120 V HN 0.630 nan 8.190 nan 0.000 0.461 121 F N -0.754 118.837 119.950 -0.599 0.000 2.546 121 F HA 0.078 4.567 4.527 -0.064 0.000 0.298 121 F C 1.663 177.263 175.800 -0.332 0.000 1.120 121 F CA 0.932 58.669 58.000 -0.439 0.000 1.456 121 F CB -0.664 37.970 39.000 -0.609 0.000 1.088 121 F HN 0.237 nan 8.300 nan 0.000 0.572 122 F N -2.558 117.446 119.950 0.090 0.000 2.717 122 F HA 0.150 4.632 4.527 -0.076 0.000 0.295 122 F C 0.598 176.597 175.800 0.333 0.000 1.117 122 F CA -0.949 57.215 58.000 0.274 0.000 1.361 122 F CB -0.435 38.804 39.000 0.399 0.000 1.112 122 F HN -0.231 nan 8.300 nan 0.000 0.594 123 W N 3.159 124.640 121.300 0.302 0.000 2.264 123 W HA 0.163 4.779 4.660 -0.074 0.000 0.331 123 W C 0.786 177.485 176.519 0.300 0.000 1.364 123 W CA -1.006 56.493 57.345 0.256 0.000 1.253 123 W CB -0.066 29.470 29.460 0.126 0.000 1.215 123 W HN -0.067 nan 8.180 nan 0.000 0.561 124 E N 1.233 121.759 120.200 0.543 0.000 2.369 124 E HA -0.046 4.260 4.350 -0.073 0.000 0.255 124 E C 0.143 176.974 176.600 0.384 0.000 1.172 124 E CA -0.445 56.154 56.400 0.331 0.000 0.932 124 E CB 0.322 30.119 29.700 0.162 0.000 1.040 124 E HN 0.340 nan 8.360 nan 0.000 0.454 125 D N 0.488 121.029 120.400 0.235 0.000 2.886 125 D HA -0.162 4.434 4.640 -0.073 0.000 0.221 125 D C 0.683 177.231 176.300 0.414 0.000 1.227 125 D CA 0.251 54.400 54.000 0.249 0.000 0.746 125 D CB -0.739 40.117 40.800 0.092 0.000 0.935 125 D HN 0.190 nan 8.370 nan 0.000 0.399 126 V N 1.403 121.553 119.914 0.393 0.000 2.490 126 V HA -0.253 3.823 4.120 -0.073 0.000 0.250 126 V C 2.613 178.979 176.094 0.453 0.000 1.061 126 V CA 2.187 64.797 62.300 0.516 0.000 1.064 126 V CB -0.576 31.570 31.823 0.537 0.000 0.670 126 V HN 0.632 nan 8.190 nan 0.000 0.461 127 A N -0.100 122.889 122.820 0.282 0.000 1.877 127 A HA -0.235 4.042 4.320 -0.073 0.000 0.216 127 A C 2.424 180.131 177.584 0.206 0.000 1.186 127 A CA 2.580 54.747 52.037 0.216 0.000 0.620 127 A CB -1.007 18.068 19.000 0.126 0.000 0.822 127 A HN 0.484 nan 8.150 nan 0.000 0.443 128 T N 0.253 114.922 114.554 0.193 0.000 2.746 128 T HA -0.001 4.305 4.350 -0.073 0.000 0.267 128 T C 2.225 176.966 174.700 0.068 0.000 1.039 128 T CA 1.543 63.736 62.100 0.155 0.000 1.142 128 T CB -0.469 68.520 68.868 0.201 0.000 0.866 128 T HN 0.603 nan 8.240 nan 0.000 0.444 129 A N 0.932 123.752 122.820 -0.000 0.000 1.883 129 A HA -0.041 4.235 4.320 -0.073 0.000 0.217 129 A C 1.963 179.347 177.584 -0.334 0.000 1.186 129 A CA 1.456 53.242 52.037 -0.418 0.000 0.624 129 A CB -1.030 17.585 19.000 -0.641 0.000 0.822 129 A HN 0.481 nan 8.150 nan 0.000 0.444 130 F N -0.309 119.654 119.950 0.022 0.000 2.325 130 F HA -0.034 4.447 4.527 -0.076 0.000 0.299 130 F C 2.532 178.362 175.800 0.049 0.000 1.090 130 F CA 1.272 59.304 58.000 0.054 0.000 1.392 130 F CB -0.173 38.882 39.000 0.091 0.000 1.053 130 F HN 0.109 nan 8.300 nan 0.000 0.521 131 R N 0.042 120.641 120.500 0.165 0.000 2.081 131 R HA -0.136 4.161 4.340 -0.073 0.000 0.235 131 R C 2.106 178.462 176.300 0.092 0.000 1.131 131 R CA 1.262 57.442 56.100 0.132 0.000 0.960 131 R CB -0.327 30.033 30.300 0.100 0.000 0.856 131 R HN 0.217 nan 8.270 nan 0.000 0.436 132 E N 0.762 120.960 120.200 -0.004 0.000 2.072 132 E HA -0.152 4.154 4.350 -0.073 0.000 0.191 132 E C 2.079 178.643 176.600 -0.061 0.000 0.985 132 E CA 1.007 57.372 56.400 -0.059 0.000 0.801 132 E CB -0.129 29.481 29.700 -0.150 0.000 0.750 132 E HN 0.349 nan 8.360 nan 0.000 0.452 133 I N 0.214 120.722 120.570 -0.104 0.000 2.163 133 I HA -0.316 3.810 4.170 -0.073 0.000 0.243 133 I C 2.439 178.603 176.117 0.079 0.000 1.085 133 I CA 1.250 62.508 61.300 -0.070 0.000 1.347 133 I CB -0.324 37.580 38.000 -0.160 0.000 1.044 133 I HN 0.076 nan 8.210 nan 0.000 0.408 134 Y N 1.345 121.654 120.300 0.016 0.000 2.242 134 Y HA -0.220 4.342 4.550 0.020 0.000 0.291 134 Y C 2.740 178.653 175.900 0.021 0.000 1.137 134 Y CA 1.501 59.627 58.100 0.043 0.000 1.181 134 Y CB -0.318 38.188 38.460 0.076 0.000 0.989 134 Y HN 0.003 nan 8.280 nan 0.000 0.527 135 R N 0.721 121.272 120.500 0.085 0.000 2.081 135 R HA -0.171 4.125 4.340 -0.073 0.000 0.235 135 R C 2.104 178.381 176.300 -0.038 0.000 1.131 135 R CA 2.257 58.363 56.100 0.009 0.000 0.960 135 R CB -0.653 29.661 30.300 0.024 0.000 0.856 135 R HN 0.589 nan 8.270 nan 0.000 0.436 136 I N -0.626 119.926 120.570 -0.029 0.000 3.251 136 I HA 0.098 4.224 4.170 -0.073 0.000 0.277 136 I C 0.319 176.429 176.117 -0.011 0.000 1.268 136 I CA -0.199 61.095 61.300 -0.009 0.000 1.449 136 I CB 0.011 38.005 38.000 -0.010 0.000 1.083 136 I HN -0.029 nan 8.210 nan 0.000 0.464 137 L N 2.806 123.986 121.223 -0.072 0.000 2.410 137 L HA 0.288 4.584 4.340 -0.073 0.000 0.273 137 L C 0.243 177.031 176.870 -0.137 0.000 1.152 137 L CA 0.118 54.896 54.840 -0.103 0.000 0.855 137 L CB 0.334 42.311 42.059 -0.135 0.000 1.129 137 L HN 0.152 nan 8.230 nan 0.000 0.463 138 K N 2.488 122.826 120.400 -0.103 0.000 2.180 138 K HA 0.203 4.479 4.320 -0.073 0.000 0.251 138 K C 0.184 176.713 176.600 -0.118 0.000 1.014 138 K CA -0.417 55.810 56.287 -0.101 0.000 0.913 138 K CB 0.590 33.037 32.500 -0.088 0.000 1.008 138 K HN 0.682 nan 8.250 nan 0.000 0.490 139 S N 0.281 115.923 115.700 -0.097 0.000 2.546 139 S HA 0.196 4.622 4.470 -0.073 0.000 0.290 139 S C 1.129 175.694 174.600 -0.059 0.000 1.290 139 S CA 0.909 59.062 58.200 -0.079 0.000 1.069 139 S CB -0.406 62.762 63.200 -0.052 0.000 0.846 139 S HN 0.819 nan 8.310 nan 0.000 0.495 140 G N 3.229 112.002 108.800 -0.046 0.000 2.205 140 G HA2 -0.187 3.730 3.960 -0.073 0.000 0.261 140 G HA3 -0.187 3.730 3.960 -0.073 0.000 0.261 140 G C 0.583 175.454 174.900 -0.048 0.000 0.980 140 G CA 0.174 45.254 45.100 -0.032 0.000 0.632 140 G HN 1.298 nan 8.290 nan 0.000 0.533 141 G N -0.423 108.336 108.800 -0.070 0.000 2.634 141 G HA2 0.520 4.436 3.960 -0.073 0.000 0.255 141 G HA3 0.520 4.436 3.960 -0.073 0.000 0.255 141 G C -0.111 174.715 174.900 -0.123 0.000 1.205 141 G CA -0.024 45.020 45.100 -0.093 0.000 0.884 141 G HN 0.320 nan 8.290 nan 0.000 0.549 142 K N -0.401 119.872 120.400 -0.211 0.000 2.435 142 K HA 0.578 4.854 4.320 -0.073 0.000 0.251 142 K C -0.093 176.335 176.600 -0.287 0.000 0.954 142 K CA -0.600 55.468 56.287 -0.364 0.000 0.820 142 K CB 1.938 33.881 32.500 -0.929 0.000 1.292 142 K HN 0.745 nan 8.250 nan 0.000 0.436 143 T N -2.108 112.334 114.554 -0.185 0.000 2.942 143 T HA 0.601 4.908 4.350 -0.073 0.000 0.289 143 T C -1.171 173.605 174.700 0.126 0.000 1.044 143 T CA -0.644 61.444 62.100 -0.020 0.000 1.023 143 T CB 1.203 70.123 68.868 0.087 0.000 1.123 143 T HN 0.533 nan 8.240 nan 0.000 0.512 144 Y N 1.133 121.464 120.300 0.052 0.000 2.441 144 Y HA 0.559 5.061 4.550 -0.081 0.000 0.345 144 Y C -1.619 174.433 175.900 0.255 0.000 1.129 144 Y CA -1.058 57.131 58.100 0.148 0.000 1.333 144 Y CB 0.556 39.066 38.460 0.084 0.000 1.104 144 Y HN 0.742 nan 8.280 nan 0.000 0.551 145 I N 4.806 125.491 120.570 0.191 0.000 2.410 145 I HA 0.808 4.934 4.170 -0.073 0.000 0.286 145 I C 0.362 176.368 176.117 -0.184 0.000 1.009 145 I CA -0.251 61.103 61.300 0.090 0.000 1.111 145 I CB 1.538 39.578 38.000 0.067 0.000 1.262 145 I HN 0.694 nan 8.210 nan 0.000 0.443 146 G N 4.006 112.586 108.800 -0.368 0.000 2.593 146 G HA2 0.598 4.514 3.960 -0.073 0.000 0.103 146 G HA3 0.598 4.514 3.960 -0.073 0.000 0.103 146 G C -0.939 173.376 174.900 -0.975 0.000 1.103 146 G CA 0.132 44.718 45.100 -0.857 0.000 1.109 146 G HN 0.854 nan 8.290 nan 0.000 0.516 147 G N -1.962 106.046 108.800 -1.321 0.000 2.576 147 G HA2 0.892 4.808 3.960 -0.073 0.000 0.290 147 G HA3 0.892 4.808 3.960 -0.073 0.000 0.290 147 G C -0.198 174.209 174.900 -0.822 0.000 1.442 147 G CA 0.949 45.581 45.100 -0.780 0.000 0.792 147 G HN 2.368 nan 8.290 nan 0.000 0.491 148 G N -1.881 106.577 108.800 -0.569 0.000 2.350 148 G HA2 0.440 4.356 3.960 -0.073 0.000 0.282 148 G HA3 0.440 4.356 3.960 -0.073 0.000 0.282 148 G C -1.037 173.437 174.900 -0.710 0.000 1.314 148 G CA -0.236 44.577 45.100 -0.480 0.000 0.915 148 G HN 0.960 nan 8.290 nan 0.000 0.499 149 F N 1.313 121.293 119.950 0.050 0.000 2.775 149 F HA 0.498 4.983 4.527 -0.069 0.000 0.313 149 F C 1.797 177.596 175.800 -0.002 0.000 1.121 149 F CA 0.756 58.722 58.000 -0.057 0.000 1.206 149 F CB 1.155 40.081 39.000 -0.124 0.000 1.052 149 F HN 1.691 nan 8.300 nan 0.000 0.524 150 G N 1.354 110.272 108.800 0.196 0.000 2.498 150 G HA2 -0.352 3.565 3.960 -0.073 0.000 0.229 150 G HA3 -0.352 3.565 3.960 -0.073 0.000 0.229 150 G C 0.158 175.124 174.900 0.111 0.000 1.156 150 G CA 0.498 45.676 45.100 0.131 0.000 0.680 150 G HN 0.609 nan 8.290 nan 0.000 0.512 151 N N -1.520 117.249 118.700 0.116 0.000 2.934 151 N HA 0.497 5.193 4.740 -0.073 0.000 0.253 151 N C 0.353 175.918 175.510 0.091 0.000 1.466 151 N CA -0.051 53.051 53.050 0.087 0.000 0.858 151 N CB 0.826 39.345 38.487 0.053 0.000 1.459 151 N HN 0.205 nan 8.380 nan 0.000 0.532 152 K N -0.192 120.249 120.400 0.069 0.000 2.097 152 K HA -0.047 4.229 4.320 -0.073 0.000 0.205 152 K C 0.902 177.528 176.600 0.043 0.000 1.050 152 K CA 1.441 57.765 56.287 0.061 0.000 0.938 152 K CB -0.053 32.474 32.500 0.046 0.000 0.718 152 K HN 0.626 nan 8.250 nan 0.000 0.442 153 E N 0.525 120.744 120.200 0.032 0.000 2.077 153 E HA -0.173 4.133 4.350 -0.073 0.000 0.193 153 E C 2.091 178.693 176.600 0.003 0.000 0.989 153 E CA 1.209 57.619 56.400 0.016 0.000 0.800 153 E CB -0.024 29.684 29.700 0.014 0.000 0.746 153 E HN 0.305 nan 8.360 nan 0.000 0.452 154 L N 0.476 121.705 121.223 0.011 0.000 2.056 154 L HA -0.145 4.151 4.340 -0.073 0.000 0.207 154 L C 2.768 179.592 176.870 -0.077 0.000 1.078 154 L CA 0.905 55.732 54.840 -0.021 0.000 0.749 154 L CB -0.435 41.633 42.059 0.014 0.000 0.901 154 L HN 0.091 nan 8.230 nan 0.000 0.433 155 R N 0.482 120.990 120.500 0.013 0.000 2.096 155 R HA -0.215 4.081 4.340 -0.073 0.000 0.240 155 R C 1.823 178.088 176.300 -0.058 0.000 1.139 155 R CA 2.286 58.397 56.100 0.018 0.000 0.952 155 R CB -0.204 30.193 30.300 0.162 0.000 0.854 155 R HN 0.322 nan 8.270 nan 0.000 0.436 156 D N -0.228 120.164 120.400 -0.015 0.000 2.117 156 D HA -0.116 4.480 4.640 -0.073 0.000 0.198 156 D C 2.067 178.341 176.300 -0.044 0.000 0.982 156 D CA 1.815 55.810 54.000 -0.008 0.000 0.828 156 D CB -0.228 40.576 40.800 0.008 0.000 0.967 156 D HN 0.371 nan 8.370 nan 0.000 0.464 157 S N 0.279 115.941 115.700 -0.064 0.000 2.368 157 S HA -0.072 4.354 4.470 -0.073 0.000 0.224 157 S C 2.258 176.785 174.600 -0.122 0.000 1.029 157 S CA 0.472 58.629 58.200 -0.071 0.000 0.988 157 S CB -0.612 62.557 63.200 -0.052 0.000 0.838 157 S HN 0.217 nan 8.310 nan 0.000 0.462 158 I N 1.993 122.435 120.570 -0.213 0.000 2.315 158 I HA -0.130 3.996 4.170 -0.073 0.000 0.248 158 I C 2.653 178.558 176.117 -0.354 0.000 1.117 158 I CA 1.142 62.246 61.300 -0.326 0.000 1.404 158 I CB -0.501 37.124 38.000 -0.625 0.000 1.071 158 I HN 0.304 nan 8.210 nan 0.000 0.419 159 S N 0.920 116.461 115.700 -0.263 0.000 2.368 159 S HA -0.181 4.245 4.470 -0.073 0.000 0.225 159 S C 2.298 176.862 174.600 -0.059 0.000 1.030 159 S CA 1.330 59.480 58.200 -0.084 0.000 0.999 159 S CB -0.403 62.921 63.200 0.207 0.000 0.844 159 S HN 0.546 nan 8.310 nan 0.000 0.459 160 A N 1.655 124.447 122.820 -0.047 0.000 1.908 160 A HA -0.109 4.168 4.320 -0.073 0.000 0.218 160 A C 1.254 178.801 177.584 -0.060 0.000 1.181 160 A CA 1.015 53.038 52.037 -0.024 0.000 0.627 160 A CB -0.392 18.595 19.000 -0.021 0.000 0.818 160 A HN 0.544 nan 8.150 nan 0.000 0.445 164 R N 1.827 122.328 120.500 0.002 0.000 2.075 164 R HA -0.047 4.250 4.340 -0.073 0.000 0.232 164 R C 1.906 178.204 176.300 -0.005 0.000 1.126 164 R CA 1.493 57.592 56.100 -0.001 0.000 0.963 164 R CB -0.049 30.241 30.300 -0.016 0.000 0.858 164 R HN 0.299 nan 8.270 nan 0.000 0.435 165 K N 0.140 120.521 120.400 -0.031 0.000 2.025 165 K HA -0.056 4.220 4.320 -0.073 0.000 0.207 165 K C 0.229 176.833 176.600 0.006 0.000 1.049 165 K CA 1.110 57.380 56.287 -0.029 0.000 0.933 165 K CB 0.010 32.468 32.500 -0.070 0.000 0.714 165 K HN 0.199 nan 8.250 nan 0.000 0.438 166 N N 0.507 119.225 118.700 0.030 0.000 2.716 166 N HA 0.130 4.826 4.740 -0.073 0.000 0.253 166 N C -2.491 173.122 175.510 0.171 0.000 1.170 166 N CA -1.128 51.982 53.050 0.099 0.000 0.807 166 N CB 1.932 40.501 38.487 0.137 0.000 1.183 166 N HN -0.143 nan 8.380 nan 0.000 0.524 167 P HA -0.162 nan 4.420 nan 0.000 0.218 167 P C 0.408 177.812 177.300 0.173 0.000 1.148 167 P CA 1.148 64.331 63.100 0.138 0.000 0.822 167 P CB 0.291 32.042 31.700 0.085 0.000 0.784 168 D N -2.239 118.259 120.400 0.163 0.000 2.348 168 D HA -0.134 4.462 4.640 -0.073 0.000 0.216 168 D C 1.662 178.089 176.300 0.212 0.000 0.970 168 D CA 0.495 54.581 54.000 0.143 0.000 0.889 168 D CB -0.452 40.404 40.800 0.094 0.000 0.912 168 D HN 0.316 nan 8.370 nan 0.000 0.524 169 W N 2.866 124.234 121.300 0.114 0.000 2.374 169 W HA -0.171 4.444 4.660 -0.074 0.000 0.288 169 W C 2.187 178.780 176.519 0.123 0.000 1.218 169 W CA 1.108 58.555 57.345 0.169 0.000 1.245 169 W CB 0.069 29.628 29.460 0.165 0.000 1.126 169 W HN -0.178 nan 8.180 nan 0.000 0.545 170 K N 0.404 120.923 120.400 0.197 0.000 2.044 170 K HA -0.276 4.000 4.320 -0.073 0.000 0.210 170 K C 1.712 178.173 176.600 -0.230 0.000 1.049 170 K CA 2.296 58.558 56.287 -0.042 0.000 0.927 170 K CB -0.200 32.365 32.500 0.108 0.000 0.713 170 K HN 0.086 nan 8.250 nan 0.000 0.443 171 E N -0.221 119.919 120.200 -0.099 0.000 2.107 171 E HA -0.124 4.183 4.350 -0.073 0.000 0.191 171 E C 1.568 178.100 176.600 -0.114 0.000 0.982 171 E CA 0.830 57.170 56.400 -0.099 0.000 0.809 171 E CB -0.234 29.445 29.700 -0.035 0.000 0.756 171 E HN 0.286 nan 8.360 nan 0.000 0.459 172 F N 1.991 121.755 119.950 -0.310 0.000 2.113 172 F HA -0.125 4.358 4.527 -0.073 0.000 0.297 172 F C 1.882 177.361 175.800 -0.534 0.000 1.103 172 F CA 1.439 59.230 58.000 -0.349 0.000 1.248 172 F CB -0.597 38.256 39.000 -0.245 0.000 0.999 172 F HN 0.051 nan 8.300 nan 0.000 0.475 173 N N 0.752 118.933 118.700 -0.865 0.000 2.104 173 N HA -0.286 4.410 4.740 -0.073 0.000 0.190 173 N C 2.238 177.337 175.510 -0.686 0.000 1.024 173 N CA 1.473 53.904 53.050 -1.032 0.000 0.853 173 N CB -0.317 37.231 38.487 -1.564 0.000 1.008 173 N HN 0.372 nan 8.380 nan 0.000 0.424 174 R N 0.864 121.064 120.500 -0.500 0.000 2.096 174 R HA -0.118 4.178 4.340 -0.073 0.000 0.235 174 R C 2.515 178.628 176.300 -0.311 0.000 1.127 174 R CA 2.153 58.056 56.100 -0.327 0.000 0.968 174 R CB -0.268 29.900 30.300 -0.219 0.000 0.861 174 R HN 0.178 nan 8.270 nan 0.000 0.440 175 K N 0.709 120.920 120.400 -0.315 0.000 2.062 175 K HA -0.046 4.231 4.320 -0.073 0.000 0.205 175 K C 1.788 178.127 176.600 -0.434 0.000 1.051 175 K CA 1.514 57.635 56.287 -0.277 0.000 0.941 175 K CB -0.971 31.437 32.500 -0.155 0.000 0.719 175 K HN 0.341 nan 8.250 nan 0.000 0.440 176 N N 0.468 118.745 118.700 -0.705 0.000 2.058 176 N HA -0.051 4.645 4.740 -0.073 0.000 0.191 176 N C 0.582 175.560 175.510 -0.887 0.000 1.037 176 N CA 1.146 53.517 53.050 -1.131 0.000 0.848 176 N CB 0.025 37.369 38.487 -1.905 0.000 1.021 176 N HN 0.364 nan 8.380 nan 0.000 0.422 177 I N 1.481 121.660 120.570 -0.652 0.000 2.234 177 I HA 0.204 4.330 4.170 -0.073 0.000 0.287 177 I C 0.373 176.322 176.117 -0.280 0.000 1.131 177 I CA -0.093 60.963 61.300 -0.405 0.000 1.335 177 I CB -1.428 36.389 38.000 -0.303 0.000 1.511 177 I HN -0.020 nan 8.210 nan 0.000 0.588 178 S N 2.372 117.886 115.700 -0.309 0.000 2.672 178 S HA 0.372 4.798 4.470 -0.073 0.000 0.271 178 S C 0.353 174.859 174.600 -0.155 0.000 1.171 178 S CA -0.709 57.377 58.200 -0.189 0.000 0.817 178 S CB 2.019 65.107 63.200 -0.186 0.000 1.150 178 S HN 0.354 nan 8.310 nan 0.000 0.478 179 Q N -0.053 119.700 119.800 -0.079 0.000 2.364 179 Q HA -0.002 4.294 4.340 -0.073 0.000 0.207 179 Q C 2.356 178.321 176.000 -0.059 0.000 0.970 179 Q CA 1.375 57.158 55.803 -0.033 0.000 0.888 179 Q CB -0.577 28.155 28.738 -0.009 0.000 0.951 179 Q HN 0.904 nan 8.270 nan 0.000 0.469 180 E N 1.753 121.889 120.200 -0.107 0.000 2.085 180 E HA -0.215 4.092 4.350 -0.073 0.000 0.194 180 E C 1.538 178.063 176.600 -0.124 0.000 0.994 180 E CA 1.525 57.858 56.400 -0.111 0.000 0.801 180 E CB -0.600 29.025 29.700 -0.126 0.000 0.743 180 E HN 0.337 nan 8.360 nan 0.000 0.453 181 N N 0.026 118.608 118.700 -0.197 0.000 2.354 181 N HA -0.050 4.646 4.740 -0.073 0.000 0.179 181 N C 2.021 177.570 175.510 0.065 0.000 1.021 181 N CA 1.276 54.216 53.050 -0.184 0.000 0.887 181 N CB 0.151 38.289 38.487 -0.582 0.000 0.974 181 N HN 0.334 nan 8.380 nan 0.000 0.437 182 V N 1.382 121.356 119.914 0.101 0.000 2.295 182 V HA -0.199 3.877 4.120 -0.073 0.000 0.246 182 V C 2.336 178.517 176.094 0.145 0.000 1.049 182 V CA 1.649 64.120 62.300 0.286 0.000 1.024 182 V CB -0.416 31.538 31.823 0.219 0.000 0.648 182 V HN 0.337 nan 8.190 nan 0.000 0.447 183 E N 0.019 120.247 120.200 0.047 0.000 2.072 183 E HA -0.230 4.076 4.350 -0.073 0.000 0.190 183 E C 2.471 179.036 176.600 -0.059 0.000 0.982 183 E CA 1.021 57.422 56.400 0.002 0.000 0.803 183 E CB -0.086 29.603 29.700 -0.018 0.000 0.755 183 E HN 0.443 nan 8.360 nan 0.000 0.453 184 R N -0.415 120.010 120.500 -0.126 0.000 2.080 184 R HA -0.176 4.120 4.340 -0.073 0.000 0.236 184 R C 2.002 178.047 176.300 -0.425 0.000 1.137 184 R CA 1.889 57.802 56.100 -0.312 0.000 0.943 184 R CB -0.304 29.709 30.300 -0.478 0.000 0.846 184 R HN 0.183 nan 8.270 nan 0.000 0.431 185 F N 0.894 120.793 119.950 -0.086 0.000 2.293 185 F HA -0.048 4.435 4.527 -0.072 0.000 0.297 185 F C 2.707 178.342 175.800 -0.275 0.000 1.089 185 F CA 1.204 59.087 58.000 -0.195 0.000 1.377 185 F CB -0.503 38.399 39.000 -0.164 0.000 1.051 185 F HN 0.212 nan 8.300 nan 0.000 0.511 186 Q N 0.722 120.496 119.800 -0.043 0.000 2.061 186 Q HA -0.236 4.060 4.340 -0.073 0.000 0.204 186 Q C 1.806 177.765 176.000 -0.068 0.000 0.984 186 Q CA 1.926 57.693 55.803 -0.061 0.000 0.846 186 Q CB -0.160 28.625 28.738 0.079 0.000 0.902 186 Q HN 0.293 nan 8.270 nan 0.000 0.421 187 N N -0.033 118.620 118.700 -0.078 0.000 2.166 187 N HA -0.124 4.572 4.740 -0.073 0.000 0.186 187 N C 1.839 177.291 175.510 -0.096 0.000 1.019 187 N CA 1.292 54.298 53.050 -0.074 0.000 0.856 187 N CB -0.345 38.091 38.487 -0.085 0.000 0.993 187 N HN 0.111 nan 8.380 nan 0.000 0.426 188 V N 1.697 121.518 119.914 -0.155 0.000 2.295 188 V HA -0.159 3.917 4.120 -0.073 0.000 0.246 188 V C 2.364 178.379 176.094 -0.131 0.000 1.049 188 V CA 1.218 63.440 62.300 -0.132 0.000 1.024 188 V CB -0.527 31.206 31.823 -0.151 0.000 0.648 188 V HN 0.244 nan 8.190 nan 0.000 0.447 189 L N -0.241 120.842 121.223 -0.232 0.000 2.093 189 L HA -0.153 4.143 4.340 -0.073 0.000 0.208 189 L C 2.307 179.132 176.870 -0.076 0.000 1.085 189 L CA 1.392 56.082 54.840 -0.250 0.000 0.755 189 L CB -0.772 40.935 42.059 -0.586 0.000 0.904 189 L HN 0.351 nan 8.230 nan 0.000 0.435 190 D N -0.282 120.107 120.400 -0.017 0.000 2.144 190 D HA -0.183 4.413 4.640 -0.073 0.000 0.200 190 D C 2.134 178.439 176.300 0.010 0.000 0.978 190 D CA 0.794 54.822 54.000 0.047 0.000 0.833 190 D CB -0.047 40.791 40.800 0.064 0.000 0.961 190 D HN 0.260 nan 8.370 nan 0.000 0.470 191 E N 0.896 121.089 120.200 -0.011 0.000 2.106 191 E HA -0.122 4.184 4.350 -0.073 0.000 0.192 191 E C 2.192 178.790 176.600 -0.003 0.000 0.984 191 E CA 0.449 56.846 56.400 -0.005 0.000 0.806 191 E CB -0.103 29.593 29.700 -0.007 0.000 0.750 191 E HN 0.320 nan 8.360 nan 0.000 0.458 192 I N -0.222 120.338 120.570 -0.016 0.000 2.394 192 I HA -0.115 4.011 4.170 -0.073 0.000 0.251 192 I C 1.646 177.740 176.117 -0.038 0.000 1.136 192 I CA 1.095 62.380 61.300 -0.025 0.000 1.425 192 I CB -0.117 37.854 38.000 -0.049 0.000 1.079 192 I HN 0.348 nan 8.210 nan 0.000 0.425 193 G N 1.270 110.050 108.800 -0.032 0.000 2.131 193 G HA2 -0.213 3.703 3.960 -0.073 0.000 0.201 193 G HA3 -0.213 3.703 3.960 -0.073 0.000 0.201 193 G C 0.214 175.094 174.900 -0.032 0.000 1.000 193 G CA -0.558 44.532 45.100 -0.016 0.000 0.680 193 G HN 0.258 nan 8.290 nan 0.000 0.514 194 I N 1.477 122.008 120.570 -0.065 0.000 2.668 194 I HA 0.060 4.186 4.170 -0.073 0.000 0.285 194 I C 1.812 177.956 176.117 0.045 0.000 1.168 194 I CA 0.477 61.722 61.300 -0.093 0.000 1.424 194 I CB 1.099 39.010 38.000 -0.147 0.000 1.377 194 I HN 0.119 nan 8.210 nan 0.000 0.560 195 S N 2.955 118.678 115.700 0.039 0.000 2.414 195 S HA -0.059 4.367 4.470 -0.073 0.000 0.227 195 S C 0.720 175.313 174.600 -0.012 0.000 1.022 195 S CA 0.609 58.823 58.200 0.025 0.000 0.958 195 S CB 0.075 63.304 63.200 0.048 0.000 0.797 195 S HN 0.718 nan 8.310 nan 0.000 0.493 196 S N 0.458 116.182 115.700 0.041 0.000 2.733 196 S HA 0.657 5.083 4.470 -0.073 0.000 0.294 196 S C -1.367 173.301 174.600 0.113 0.000 1.149 196 S CA -0.823 57.382 58.200 0.008 0.000 1.034 196 S CB 0.654 63.886 63.200 0.054 0.000 1.015 196 S HN 0.395 nan 8.310 nan 0.000 0.486 197 Y N 0.999 121.320 120.300 0.035 0.000 2.677 197 Y HA 0.764 5.268 4.550 -0.077 0.000 0.334 197 Y C -1.386 174.537 175.900 0.037 0.000 1.196 197 Y CA -1.185 56.938 58.100 0.038 0.000 1.059 197 Y CB 0.566 39.033 38.460 0.013 0.000 1.315 197 Y HN 0.472 nan 8.280 nan 0.000 0.455 198 E N 2.063 122.462 120.200 0.331 0.000 2.266 198 E HA 0.688 4.994 4.350 -0.073 0.000 0.268 198 E C -1.454 175.288 176.600 0.238 0.000 0.879 198 E CA -0.869 55.681 56.400 0.251 0.000 0.762 198 E CB 3.057 32.853 29.700 0.162 0.000 1.199 198 E HN 0.605 nan 8.360 nan 0.000 0.422 199 I N 3.875 124.557 120.570 0.186 0.000 2.418 199 I HA 0.375 4.501 4.170 -0.073 0.000 0.287 199 I C -0.657 175.472 176.117 0.020 0.000 1.008 199 I CA -0.952 60.359 61.300 0.018 0.000 1.104 199 I CB 0.922 38.935 38.000 0.021 0.000 1.264 199 I HN 0.450 nan 8.210 nan 0.000 0.438 200 I N 5.347 125.884 120.570 -0.056 0.000 2.693 200 I HA 0.800 4.926 4.170 -0.073 0.000 0.303 200 I C -1.449 174.685 176.117 0.027 0.000 1.025 200 I CA -0.969 60.345 61.300 0.023 0.000 1.086 200 I CB 2.028 40.068 38.000 0.067 0.000 1.268 200 I HN 0.458 nan 8.210 nan 0.000 0.440 201 L N 4.457 125.736 121.223 0.094 0.000 2.476 201 L HA 0.995 5.292 4.340 -0.073 0.000 0.269 201 L C -0.401 176.527 176.870 0.096 0.000 0.965 201 L CA 0.460 55.373 54.840 0.121 0.000 0.845 201 L CB 1.229 43.380 42.059 0.152 0.000 1.259 201 L HN 1.115 nan 8.230 nan 0.000 0.403 202 G N 2.591 111.454 108.800 0.104 0.000 2.570 202 G HA2 0.205 4.121 3.960 -0.073 0.000 0.310 202 G HA3 0.205 4.121 3.960 -0.073 0.000 0.310 202 G C -0.615 174.345 174.900 0.100 0.000 1.266 202 G CA -0.066 45.088 45.100 0.090 0.000 0.825 202 G HN 0.346 nan 8.290 nan 0.000 0.483 203 D N 0.135 120.590 120.400 0.091 0.000 2.263 203 D HA -0.066 4.531 4.640 -0.073 0.000 0.208 203 D C 2.131 178.512 176.300 0.135 0.000 0.971 203 D CA 1.364 55.421 54.000 0.095 0.000 0.867 203 D CB 0.187 41.030 40.800 0.072 0.000 0.929 203 D HN 0.713 nan 8.370 nan 0.000 0.492 204 E N 0.291 120.594 120.200 0.171 0.000 2.481 204 E HA 0.175 4.481 4.350 -0.073 0.000 0.195 204 E C 0.979 177.852 176.600 0.455 0.000 1.047 204 E CA 0.632 57.183 56.400 0.252 0.000 0.867 204 E CB 0.294 30.113 29.700 0.199 0.000 0.858 204 E HN 0.104 nan 8.360 nan 0.000 0.513 205 G N 0.820 109.799 108.800 0.298 0.000 2.384 205 G HA2 -0.147 3.770 3.960 -0.073 0.000 0.204 205 G HA3 -0.147 3.770 3.960 -0.073 0.000 0.204 205 G C -1.331 173.535 174.900 -0.058 0.000 1.237 205 G CA -0.409 44.748 45.100 0.094 0.000 1.060 205 G HN 0.251 nan 8.290 nan 0.000 0.514 206 F N 0.683 120.245 119.950 -0.648 0.000 2.426 206 F HA 0.811 5.296 4.527 -0.070 0.000 0.348 206 F C -0.995 174.198 175.800 -1.013 0.000 1.124 206 F CA -1.405 56.267 58.000 -0.546 0.000 1.008 206 F CB 1.131 39.916 39.000 -0.360 0.000 1.139 206 F HN 0.545 nan 8.300 nan 0.000 0.452 207 W N 7.289 127.997 121.300 -0.986 0.000 3.274 207 W HA 0.573 5.184 4.660 -0.081 0.000 0.327 207 W C -1.477 174.537 176.519 -0.842 0.000 1.172 207 W CA -0.740 56.035 57.345 -0.949 0.000 1.217 207 W CB 1.641 30.479 29.460 -1.037 0.000 1.376 207 W HN 0.286 nan 8.180 nan 0.000 0.507 208 I N 4.481 124.768 120.570 -0.471 0.000 2.315 208 I HA 0.361 4.487 4.170 -0.073 0.000 0.291 208 I C -0.212 175.884 176.117 -0.035 0.000 1.006 208 I CA -0.598 60.531 61.300 -0.285 0.000 1.265 208 I CB 0.612 38.423 38.000 -0.316 0.000 1.387 208 I HN 0.275 nan 8.210 nan 0.000 0.475 209 I N 7.932 128.534 120.570 0.055 0.000 2.502 209 I HA 0.365 4.491 4.170 -0.073 0.000 0.276 209 I C -0.229 175.992 176.117 0.174 0.000 1.057 209 I CA -0.249 61.154 61.300 0.173 0.000 1.163 209 I CB 0.693 38.875 38.000 0.303 0.000 1.288 209 I HN 0.421 nan 8.210 nan 0.000 0.479 210 I N 3.706 124.364 120.570 0.147 0.000 2.472 210 I HA 0.250 4.376 4.170 -0.073 0.000 0.290 210 I C 0.317 176.522 176.117 0.146 0.000 1.016 210 I CA 0.077 61.494 61.300 0.195 0.000 1.348 210 I CB 1.409 39.548 38.000 0.233 0.000 1.417 210 I HN 0.419 nan 8.210 nan 0.000 0.521 211 S N 5.413 121.219 115.700 0.176 0.000 2.498 211 S HA 0.278 4.704 4.470 -0.073 0.000 0.317 211 S C -0.356 174.351 174.600 0.178 0.000 1.090 211 S CA -0.762 57.508 58.200 0.116 0.000 1.089 211 S CB 1.125 64.381 63.200 0.093 0.000 0.997 211 S HN 0.452 nan 8.310 nan 0.000 0.470 212 K N 2.436 122.899 120.400 0.105 0.000 2.312 212 K HA 0.399 4.675 4.320 -0.073 0.000 0.287 212 K C -0.386 176.243 176.600 0.048 0.000 1.062 212 K CA 0.114 56.439 56.287 0.064 0.000 0.934 212 K CB 0.623 32.981 32.500 -0.237 0.000 1.027 212 K HN 0.562 nan 8.250 nan 0.000 0.478 213 T N 2.559 117.178 114.554 0.108 0.000 2.864 213 T HA 0.166 4.472 4.350 -0.073 0.000 0.299 213 T C -1.501 173.246 174.700 0.078 0.000 1.166 213 T CA -0.857 61.285 62.100 0.070 0.000 1.007 213 T CB 1.038 69.947 68.868 0.069 0.000 1.219 213 T HN 0.563 nan 8.240 nan 0.000 0.506 214 D N 3.058 123.487 120.400 0.049 0.000 2.472 214 D HA 0.103 4.699 4.640 -0.073 0.000 0.248 214 D C 0.702 177.037 176.300 0.058 0.000 1.174 214 D CA 0.349 54.377 54.000 0.047 0.000 0.883 214 D CB 0.645 41.462 40.800 0.029 0.000 1.149 214 D HN 0.549 nan 8.370 nan 0.000 0.488 215 Q N 1.468 121.310 119.800 0.070 0.000 2.454 215 Q HA 0.055 4.352 4.340 -0.073 0.000 0.247 215 Q C 0.908 176.935 176.000 0.045 0.000 1.028 215 Q CA -0.322 55.523 55.803 0.071 0.000 0.910 215 Q CB 0.824 29.612 28.738 0.083 0.000 1.276 215 Q HN 0.528 nan 8.270 nan 0.000 0.489 216 E N 0.784 121.006 120.200 0.037 0.000 2.216 216 E HA -0.013 4.293 4.350 -0.073 0.000 0.192 216 E C -0.104 176.509 176.600 0.021 0.000 0.988 216 E CA 0.389 56.803 56.400 0.023 0.000 0.834 216 E CB 0.195 29.903 29.700 0.014 0.000 0.772 216 E HN 0.380 nan 8.360 nan 0.000 0.479 217 V N 3.918 123.847 119.914 0.024 0.000 2.353 217 V HA 0.287 4.363 4.120 -0.073 0.000 0.264 217 V C 0.287 176.395 176.094 0.023 0.000 1.049 217 V CA -0.294 62.019 62.300 0.021 0.000 0.896 217 V CB -0.107 31.729 31.823 0.021 0.000 1.025 217 V HN 0.275 nan 8.190 nan 0.000 0.475 218 I N 0.000 120.581 120.570 0.019 0.000 2.984 218 I HA 0.000 4.126 4.170 -0.073 0.000 0.288 218 I CA 0.000 61.311 61.300 0.018 0.000 1.566 218 I CB 0.000 38.011 38.000 0.018 0.000 1.214 218 I HN 0.000 nan 8.210 nan 0.000 0.494