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 1jp7_1_C DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAKXXX XXXKEELEKS VMDGAKAVLD TLTS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.319 177.300 0.032 0.000 1.155 3 P CA 0.000 63.126 63.100 0.044 0.000 0.800 3 P CB 0.000 31.718 31.700 0.030 0.000 0.726 4 V N 0.567 120.511 119.914 0.049 0.000 2.949 4 V HA -0.060 4.060 4.120 0.000 0.000 0.245 4 V C 1.303 177.283 176.094 -0.189 0.000 1.086 4 V CA 1.438 63.683 62.300 -0.090 0.000 1.097 4 V CB -0.484 31.228 31.823 -0.186 0.000 0.762 4 V HN 0.619 nan 8.190 nan 0.000 0.470 5 H N -0.764 118.313 119.070 0.013 0.000 2.406 5 H HA 0.312 4.868 4.556 0.000 0.000 0.304 5 H C 0.659 176.022 175.328 0.059 0.000 1.042 5 H CA 0.244 56.325 56.048 0.054 0.000 1.360 5 H CB 0.232 30.008 29.762 0.022 0.000 1.448 5 H HN 0.125 nan 8.280 nan 0.000 0.553 6 I N 3.032 123.680 120.570 0.130 0.000 2.269 6 I HA 0.052 4.222 4.170 0.000 0.000 0.293 6 I C -0.243 175.899 176.117 0.042 0.000 1.106 6 I CA 0.135 61.476 61.300 0.068 0.000 1.248 6 I CB -0.007 37.997 38.000 0.006 0.000 1.444 6 I HN 0.258 nan 8.210 nan 0.000 0.497 7 L N 5.946 127.191 121.223 0.037 0.000 2.583 7 L HA 0.380 4.720 4.340 0.000 0.000 0.239 7 L C 0.857 177.729 176.870 0.004 0.000 1.347 7 L CA -0.196 54.653 54.840 0.015 0.000 1.246 7 L CB -0.354 41.711 42.059 0.010 0.000 1.496 7 L HN 0.588 nan 8.230 nan 0.000 0.413 8 A N 1.299 124.120 122.820 0.002 0.000 2.294 8 A HA 0.667 4.987 4.320 0.000 0.000 0.330 8 A C 0.066 177.648 177.584 -0.004 0.000 1.133 8 A CA -0.635 51.398 52.037 -0.006 0.000 0.836 8 A CB 1.172 20.167 19.000 -0.009 0.000 1.190 8 A HN 0.419 nan 8.150 nan 0.000 0.492 9 K N 0.302 120.699 120.400 -0.006 0.000 2.209 9 K HA 0.275 4.595 4.320 0.000 0.000 0.238 9 K C -0.048 176.550 176.600 -0.003 0.000 1.028 9 K CA -0.723 55.562 56.287 -0.003 0.000 0.935 9 K CB 0.651 33.149 32.500 -0.004 0.000 1.162 9 K HN 0.663 nan 8.250 nan 0.000 0.485 10 K N 0.615 121.014 120.400 -0.002 0.000 2.419 10 K HA -0.031 4.289 4.320 0.000 0.000 0.282 10 K C 0.361 176.959 176.600 -0.003 0.000 1.056 10 K CA 0.976 57.262 56.287 -0.002 0.000 1.035 10 K CB -0.367 32.133 32.500 0.000 0.000 0.921 10 K HN 0.792 nan 8.250 nan 0.000 0.472 11 G N 3.611 112.407 108.800 -0.006 0.000 2.175 11 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 11 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 11 G C 0.508 175.404 174.900 -0.007 0.000 0.982 11 G CA 0.358 45.454 45.100 -0.007 0.000 0.641 11 G HN 0.768 nan 8.290 nan 0.000 0.527 12 E N -0.616 119.580 120.200 -0.007 0.000 2.250 12 E HA 0.193 4.543 4.350 0.000 0.000 0.192 12 E C 0.832 177.427 176.600 -0.008 0.000 0.986 12 E CA 0.613 57.009 56.400 -0.006 0.000 0.849 12 E CB 0.496 30.192 29.700 -0.007 0.000 0.797 12 E HN 0.367 nan 8.360 nan 0.000 0.482 13 V N 2.209 122.114 119.914 -0.014 0.000 2.461 13 V HA 0.282 4.402 4.120 0.000 0.000 0.275 13 V C 0.327 176.399 176.094 -0.036 0.000 1.047 13 V CA -0.539 61.748 62.300 -0.021 0.000 0.955 13 V CB 0.980 32.788 31.823 -0.025 0.000 0.988 13 V HN 0.145 nan 8.190 nan 0.000 0.471 14 A N 3.757 126.553 122.820 -0.039 0.000 2.346 14 A HA 0.312 4.632 4.320 0.000 0.000 0.252 14 A C 1.126 178.646 177.584 -0.106 0.000 1.089 14 A CA -0.164 51.840 52.037 -0.055 0.000 0.797 14 A CB 0.171 19.146 19.000 -0.041 0.000 1.047 14 A HN 0.933 nan 8.150 nan 0.000 0.494 15 E N -0.106 120.028 120.200 -0.110 0.000 2.106 15 E HA -0.115 4.235 4.350 0.000 0.000 0.192 15 E C 0.059 176.514 176.600 -0.243 0.000 0.984 15 E CA 0.938 57.242 56.400 -0.160 0.000 0.806 15 E CB 0.047 29.681 29.700 -0.110 0.000 0.750 15 E HN 0.522 nan 8.360 nan 0.000 0.458 16 R N 0.210 120.603 120.500 -0.179 0.000 2.294 16 R HA 0.335 4.675 4.340 0.000 0.000 0.319 16 R C -1.157 175.045 176.300 -0.163 0.000 0.984 16 R CA -0.246 55.740 56.100 -0.190 0.000 0.861 16 R CB 1.694 31.928 30.300 -0.110 0.000 1.104 16 R HN -0.158 nan 8.270 nan 0.000 0.451 17 V N 4.155 123.956 119.914 -0.189 0.000 2.709 17 V HA 0.381 4.501 4.120 0.000 0.000 0.308 17 V C -0.687 175.433 176.094 0.042 0.000 1.062 17 V CA -0.942 61.325 62.300 -0.055 0.000 0.901 17 V CB 2.125 33.947 31.823 0.000 0.000 1.003 17 V HN 0.610 nan 8.190 nan 0.000 0.425 18 L N 6.187 127.442 121.223 0.054 0.000 2.264 18 L HA 0.738 5.078 4.340 0.000 0.000 0.289 18 L C -0.416 176.539 176.870 0.142 0.000 1.044 18 L CA -0.498 54.391 54.840 0.082 0.000 0.807 18 L CB 1.341 43.410 42.059 0.017 0.000 1.192 18 L HN 0.686 nan 8.230 nan 0.000 0.425 19 V N 4.345 124.379 119.914 0.200 0.000 2.513 19 V HA 0.806 4.926 4.120 0.000 0.000 0.299 19 V C -0.341 175.867 176.094 0.191 0.000 1.035 19 V CA -0.502 61.929 62.300 0.219 0.000 0.889 19 V CB 1.483 33.486 31.823 0.300 0.000 0.988 19 V HN 0.585 nan 8.190 nan 0.000 0.440 20 V N 1.420 121.328 119.914 -0.010 0.000 2.962 20 V HA 0.903 5.023 4.120 0.000 0.000 0.313 20 V C 0.911 176.585 176.094 -0.701 0.000 1.099 20 V CA 0.218 62.403 62.300 -0.192 0.000 0.971 20 V CB 1.474 33.271 31.823 -0.044 0.000 1.028 20 V HN 1.028 nan 8.190 nan 0.000 0.430 21 G N 0.756 109.128 108.800 -0.712 0.000 2.430 21 G HA2 -0.018 3.942 3.960 0.000 0.000 0.216 21 G HA3 -0.018 3.942 3.960 0.000 0.000 0.216 21 G C 0.303 175.062 174.900 -0.235 0.000 1.146 21 G CA 0.885 45.612 45.100 -0.621 0.000 0.793 21 G HN 0.853 nan 8.290 nan 0.000 0.537 22 D N 0.364 120.668 120.400 -0.159 0.000 2.313 22 D HA 0.258 4.898 4.640 0.000 0.000 0.239 22 D C -0.984 175.288 176.300 -0.047 0.000 1.142 22 D CA -2.604 51.344 54.000 -0.087 0.000 0.847 22 D CB 2.048 42.805 40.800 -0.072 0.000 1.082 22 D HN -0.001 nan 8.370 nan 0.000 0.480 23 P HA -0.097 nan 4.420 nan 0.000 0.219 23 P C 1.266 178.590 177.300 0.041 0.000 1.146 23 P CA 0.783 63.896 63.100 0.021 0.000 0.808 23 P CB 0.244 31.939 31.700 -0.009 0.000 0.779 24 G N 0.363 109.166 108.800 0.005 0.000 2.408 24 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 24 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 24 G C 1.901 176.803 174.900 0.003 0.000 1.150 24 G CA 0.258 45.362 45.100 0.006 0.000 0.776 24 G HN 0.245 nan 8.290 nan 0.000 0.542 25 R N 0.411 120.909 120.500 -0.003 0.000 2.115 25 R HA 0.122 4.462 4.340 0.000 0.000 0.226 25 R C 2.832 179.139 176.300 0.012 0.000 1.100 25 R CA 1.146 57.246 56.100 0.001 0.000 0.980 25 R CB -0.265 30.029 30.300 -0.010 0.000 0.875 25 R HN 0.281 nan 8.270 nan 0.000 0.445 26 A N 1.285 124.129 122.820 0.039 0.000 1.877 26 A HA -0.217 4.103 4.320 0.000 0.000 0.216 26 A C 2.179 179.726 177.584 -0.061 0.000 1.186 26 A CA 1.567 53.652 52.037 0.081 0.000 0.620 26 A CB -0.562 18.562 19.000 0.206 0.000 0.822 26 A HN 0.379 nan 8.150 nan 0.000 0.443 27 R N -0.841 119.636 120.500 -0.037 0.000 2.073 27 R HA -0.135 4.205 4.340 0.000 0.000 0.234 27 R C 2.076 178.212 176.300 -0.273 0.000 1.134 27 R CA 1.743 57.669 56.100 -0.291 0.000 0.952 27 R CB -0.512 29.786 30.300 -0.002 0.000 0.850 27 R HN 0.407 nan 8.270 nan 0.000 0.433 28 L N 1.095 122.249 121.223 -0.116 0.000 1.990 28 L HA -0.157 4.183 4.340 0.000 0.000 0.213 28 L C 1.991 178.810 176.870 -0.086 0.000 1.072 28 L CA 1.795 56.588 54.840 -0.078 0.000 0.755 28 L CB -0.458 41.585 42.059 -0.027 0.000 0.889 28 L HN 0.295 nan 8.230 nan 0.000 0.432 29 L N -0.554 120.626 121.223 -0.071 0.000 2.275 29 L HA -0.120 4.220 4.340 0.000 0.000 0.215 29 L C 2.546 179.351 176.870 -0.108 0.000 1.119 29 L CA 1.071 55.880 54.840 -0.051 0.000 0.790 29 L CB -0.799 41.262 42.059 0.002 0.000 0.919 29 L HN 0.530 nan 8.230 nan 0.000 0.443 30 S N -0.993 114.565 115.700 -0.236 0.000 2.469 30 S HA -0.160 4.310 4.470 0.000 0.000 0.238 30 S C 1.924 176.420 174.600 -0.175 0.000 0.998 30 S CA 1.301 59.319 58.200 -0.303 0.000 0.957 30 S CB -0.777 61.915 63.200 -0.847 0.000 0.764 30 S HN 0.583 nan 8.310 nan 0.000 0.514 31 T N -0.345 114.129 114.554 -0.134 0.000 3.118 31 T HA 0.250 4.600 4.350 0.000 0.000 0.260 31 T C 1.436 176.126 174.700 -0.016 0.000 1.139 31 T CA 0.296 62.356 62.100 -0.067 0.000 1.085 31 T CB -0.541 68.294 68.868 -0.054 0.000 0.934 31 T HN 0.446 nan 8.240 nan 0.000 0.518 32 L N 0.071 121.295 121.223 0.001 0.000 2.558 32 L HA 0.395 4.735 4.340 0.000 0.000 0.225 32 L C 0.735 177.689 176.870 0.140 0.000 1.128 32 L CA 0.034 54.916 54.840 0.071 0.000 0.868 32 L CB -0.179 41.922 42.059 0.070 0.000 1.006 32 L HN 0.271 nan 8.230 nan 0.000 0.454 33 L N -0.640 120.633 121.223 0.082 0.000 2.400 33 L HA 0.327 4.667 4.340 0.000 0.000 0.264 33 L C -0.124 176.780 176.870 0.057 0.000 1.061 33 L CA -0.679 54.225 54.840 0.107 0.000 0.799 33 L CB 0.841 42.945 42.059 0.075 0.000 1.240 33 L HN 0.026 nan 8.230 nan 0.000 0.461 34 Q N 1.077 120.908 119.800 0.050 0.000 2.278 34 Q HA 0.247 4.587 4.340 0.000 0.000 0.257 34 Q C -0.693 175.324 176.000 0.029 0.000 0.928 34 Q CA -0.638 55.178 55.803 0.023 0.000 0.932 34 Q CB 0.985 29.726 28.738 0.004 0.000 1.221 34 Q HN 0.424 nan 8.270 nan 0.000 0.434 35 N N 1.455 120.170 118.700 0.024 0.000 2.688 35 N HA -0.126 4.614 4.740 0.000 0.000 0.258 35 N C -2.615 172.924 175.510 0.048 0.000 1.016 35 N CA 0.315 53.384 53.050 0.030 0.000 0.747 35 N CB -0.983 37.519 38.487 0.023 0.000 0.895 35 N HN 0.449 nan 8.380 nan 0.000 0.543 36 P HA 0.071 nan 4.420 nan 0.000 0.271 36 P C -0.008 177.377 177.300 0.142 0.000 1.216 36 P CA 0.278 63.440 63.100 0.103 0.000 0.771 36 P CB 0.572 32.317 31.700 0.074 0.000 0.864 37 K N 2.997 123.489 120.400 0.154 0.000 2.376 37 K HA 0.408 4.728 4.320 0.000 0.000 0.257 37 K C -0.769 175.883 176.600 0.086 0.000 0.939 37 K CA -0.936 55.418 56.287 0.111 0.000 0.809 37 K CB 1.317 33.850 32.500 0.055 0.000 1.121 37 K HN 0.224 nan 8.250 nan 0.000 0.425 38 L N 5.911 127.141 121.223 0.012 0.000 2.433 38 L HA 0.066 4.406 4.340 0.000 0.000 0.284 38 L C 0.663 177.434 176.870 -0.165 0.000 1.120 38 L CA 0.741 55.426 54.840 -0.258 0.000 0.879 38 L CB 0.238 42.154 42.059 -0.237 0.000 1.232 38 L HN 1.105 nan 8.230 nan 0.000 0.454 39 T N 1.346 115.804 114.554 -0.160 0.000 3.067 39 T HA 0.053 4.403 4.350 0.000 0.000 0.257 39 T C 0.811 175.461 174.700 -0.083 0.000 1.105 39 T CA -0.005 62.044 62.100 -0.085 0.000 1.104 39 T CB 0.091 68.930 68.868 -0.048 0.000 0.925 39 T HN 0.658 nan 8.240 nan 0.000 0.498 40 N N 0.483 119.107 118.700 -0.126 0.000 2.636 40 N HA 0.079 4.819 4.740 0.000 0.000 0.261 40 N C -1.017 174.438 175.510 -0.092 0.000 1.195 40 N CA -0.254 52.752 53.050 -0.073 0.000 0.902 40 N CB 2.100 40.576 38.487 -0.019 0.000 1.627 40 N HN 0.459 nan 8.380 nan 0.000 0.491 41 E N 0.700 120.874 120.200 -0.043 0.000 2.712 41 E HA 0.086 4.436 4.350 0.000 0.000 0.221 41 E C -0.639 175.960 176.600 -0.002 0.000 0.943 41 E CA -0.484 55.893 56.400 -0.038 0.000 1.259 41 E CB -0.098 29.566 29.700 -0.059 0.000 1.167 41 E HN 0.419 nan 8.360 nan 0.000 0.569 42 N N 2.245 120.965 118.700 0.034 0.000 2.412 42 N HA -0.032 4.708 4.740 0.000 0.000 0.254 42 N C -0.043 175.519 175.510 0.087 0.000 1.232 42 N CA 0.523 53.605 53.050 0.053 0.000 0.880 42 N CB 0.289 38.817 38.487 0.069 0.000 1.076 42 N HN 0.239 nan 8.380 nan 0.000 0.458 43 R N 2.095 122.608 120.500 0.022 0.000 3.847 43 R HA -0.235 4.105 4.340 0.000 0.000 0.304 43 R C 0.966 177.068 176.300 -0.330 0.000 1.203 43 R CA 0.768 56.833 56.100 -0.059 0.000 0.835 43 R CB -2.073 28.312 30.300 0.142 0.000 1.253 43 R HN 1.020 nan 8.270 nan 0.000 0.516 44 G N -0.841 107.828 108.800 -0.217 0.000 2.184 44 G HA2 -0.355 3.605 3.960 0.000 0.000 0.264 44 G HA3 -0.355 3.605 3.960 0.000 0.000 0.264 44 G C 0.192 174.930 174.900 -0.270 0.000 0.975 44 G CA 0.376 45.316 45.100 -0.267 0.000 0.642 44 G HN 0.373 nan 8.290 nan 0.000 0.536 45 F N 2.076 122.025 119.950 -0.003 0.000 2.679 45 F HA 0.437 4.964 4.527 0.000 0.000 0.351 45 F C 1.367 177.149 175.800 -0.030 0.000 1.279 45 F CA -0.596 57.400 58.000 -0.007 0.000 1.227 45 F CB 0.120 39.125 39.000 0.008 0.000 1.623 45 F HN -0.005 nan 8.300 nan 0.000 0.666 46 L N 3.083 124.362 121.223 0.093 0.000 2.455 46 L HA 0.227 4.567 4.340 0.000 0.000 0.272 46 L C -0.094 176.773 176.870 -0.005 0.000 1.174 46 L CA -0.316 54.516 54.840 -0.013 0.000 0.869 46 L CB 0.246 42.328 42.059 0.039 0.000 1.130 46 L HN 0.136 nan 8.230 nan 0.000 0.474 47 V N 3.864 123.681 119.914 -0.161 0.000 2.588 47 V HA 0.438 4.558 4.120 0.000 0.000 0.304 47 V C -0.882 175.066 176.094 -0.244 0.000 1.042 47 V CA -0.634 61.621 62.300 -0.075 0.000 0.877 47 V CB 1.814 33.621 31.823 -0.026 0.000 0.996 47 V HN 0.407 nan 8.190 nan 0.000 0.425 48 Y N 1.331 121.647 120.300 0.028 0.000 2.446 48 Y HA 0.694 5.244 4.550 0.000 0.000 0.345 48 Y C 0.432 176.342 175.900 0.016 0.000 0.984 48 Y CA -0.719 57.393 58.100 0.021 0.000 1.058 48 Y CB 2.599 41.071 38.460 0.021 0.000 1.220 48 Y HN 0.518 nan 8.280 nan 0.000 0.455 49 T N 2.105 116.756 114.554 0.161 0.000 2.847 49 T HA 0.696 5.046 4.350 0.000 0.000 0.291 49 T C -0.017 174.738 174.700 0.092 0.000 0.998 49 T CA -0.764 61.392 62.100 0.094 0.000 0.967 49 T CB 1.163 70.060 68.868 0.047 0.000 0.954 49 T HN 0.957 nan 8.240 nan 0.000 0.441 50 G N 2.232 111.080 108.800 0.080 0.000 2.911 50 G HA2 0.714 4.674 3.960 0.000 0.000 0.299 50 G HA3 0.714 4.674 3.960 0.000 0.000 0.299 50 G C -1.601 173.338 174.900 0.065 0.000 1.283 50 G CA -0.772 44.370 45.100 0.070 0.000 0.805 50 G HN 0.397 nan 8.290 nan 0.000 0.548 51 K N -0.567 119.874 120.400 0.068 0.000 2.203 51 K HA 0.563 4.883 4.320 0.000 0.000 0.251 51 K C -2.014 174.664 176.600 0.130 0.000 0.944 51 K CA -0.688 55.643 56.287 0.072 0.000 0.829 51 K CB 2.404 34.923 32.500 0.031 0.000 1.125 51 K HN 0.533 nan 8.250 nan 0.000 0.430 52 Y N 1.771 122.058 120.300 -0.022 0.000 2.361 52 Y HA 0.148 4.698 4.550 0.000 0.000 0.328 52 Y C -0.354 175.527 175.900 -0.032 0.000 1.044 52 Y CA -0.557 57.525 58.100 -0.030 0.000 1.085 52 Y CB 1.023 39.461 38.460 -0.036 0.000 1.194 52 Y HN 0.720 nan 8.280 nan 0.000 0.438 53 N N 3.955 122.407 118.700 -0.413 0.000 2.721 53 N HA -0.199 4.541 4.740 0.000 0.000 0.249 53 N C 0.836 176.287 175.510 -0.098 0.000 1.072 53 N CA 1.764 54.659 53.050 -0.257 0.000 0.710 53 N CB -1.159 37.215 38.487 -0.189 0.000 0.993 53 N HN 1.441 nan 8.380 nan 0.000 0.547 54 G N -1.001 107.754 108.800 -0.074 0.000 2.225 54 G HA2 -0.324 3.636 3.960 0.000 0.000 0.267 54 G HA3 -0.324 3.636 3.960 0.000 0.000 0.267 54 G C -0.204 174.692 174.900 -0.005 0.000 1.024 54 G CA 0.842 45.922 45.100 -0.033 0.000 0.784 54 G HN 0.574 nan 8.290 nan 0.000 0.507 55 E N 0.117 120.330 120.200 0.022 0.000 2.210 55 E HA 0.605 4.955 4.350 0.000 0.000 0.266 55 E C 0.224 176.852 176.600 0.046 0.000 0.883 55 E CA -0.357 56.064 56.400 0.034 0.000 0.761 55 E CB 0.998 30.727 29.700 0.049 0.000 1.156 55 E HN 0.084 nan 8.360 nan 0.000 0.412 56 T N 2.852 117.420 114.554 0.024 0.000 2.834 56 T HA 0.456 4.806 4.350 0.000 0.000 0.298 56 T C -0.270 174.437 174.700 0.013 0.000 0.966 56 T CA -0.205 61.908 62.100 0.021 0.000 1.141 56 T CB 0.080 68.952 68.868 0.007 0.000 0.905 56 T HN 0.371 nan 8.240 nan 0.000 0.535 57 V N 0.413 120.339 119.914 0.020 0.000 3.188 57 V HA 0.899 5.019 4.120 0.000 0.000 0.305 57 V C -0.632 175.470 176.094 0.013 0.000 1.232 57 V CA -0.984 61.316 62.300 -0.001 0.000 1.043 57 V CB 2.345 34.161 31.823 -0.011 0.000 1.068 57 V HN 0.732 nan 8.190 nan 0.000 0.439 58 S N 1.430 117.132 115.700 0.005 0.000 2.599 58 S HA 0.838 5.308 4.470 0.000 0.000 0.294 58 S C -0.746 173.887 174.600 0.055 0.000 1.094 58 S CA -0.629 57.595 58.200 0.040 0.000 0.931 58 S CB 1.648 64.865 63.200 0.028 0.000 1.093 58 S HN 0.754 nan 8.310 nan 0.000 0.488 59 I N 1.851 122.486 120.570 0.109 0.000 2.410 59 I HA 0.629 4.799 4.170 0.000 0.000 0.286 59 I C -0.239 175.975 176.117 0.162 0.000 1.009 59 I CA -0.531 60.843 61.300 0.123 0.000 1.111 59 I CB 1.513 39.584 38.000 0.118 0.000 1.262 59 I HN 0.681 nan 8.210 nan 0.000 0.443 60 A N 4.148 127.048 122.820 0.133 0.000 2.380 60 A HA 0.835 5.155 4.320 0.000 0.000 0.315 60 A C -0.383 177.264 177.584 0.105 0.000 1.101 60 A CA -0.527 51.584 52.037 0.122 0.000 0.771 60 A CB 1.498 20.558 19.000 0.100 0.000 1.287 60 A HN 0.566 nan 8.150 nan 0.000 0.436 61 T N 1.789 116.418 114.554 0.124 0.000 2.799 61 T HA 0.413 4.763 4.350 0.000 0.000 0.286 61 T C 0.746 175.567 174.700 0.202 0.000 0.973 61 T CA -0.055 62.110 62.100 0.108 0.000 1.035 61 T CB 0.253 69.220 68.868 0.165 0.000 0.932 61 T HN 0.766 nan 8.240 nan 0.000 0.469 62 H N 0.900 120.066 119.070 0.159 0.000 2.893 62 H HA 0.442 4.998 4.556 -0.000 0.000 0.270 62 H C 0.900 176.353 175.328 0.208 0.000 1.095 62 H CA -0.349 55.745 56.048 0.077 0.000 1.186 62 H CB 0.042 29.771 29.762 -0.054 0.000 1.562 62 H HN 0.881 nan 8.280 nan 0.000 0.536 63 G N 1.894 110.897 108.800 0.338 0.000 2.806 63 G HA2 -0.276 3.684 3.960 0.000 0.000 0.236 63 G HA3 -0.276 3.684 3.960 0.000 0.000 0.236 63 G C -0.474 174.580 174.900 0.255 0.000 1.387 63 G CA -0.066 45.200 45.100 0.277 0.000 0.884 63 G HN 0.352 nan 8.290 nan 0.000 0.560 64 I N 1.853 122.503 120.570 0.134 0.000 2.353 64 I HA 0.584 4.754 4.170 0.000 0.000 0.293 64 I C 0.980 177.131 176.117 0.057 0.000 0.992 64 I CA 0.532 61.882 61.300 0.084 0.000 1.268 64 I CB 0.844 38.849 38.000 0.007 0.000 1.387 64 I HN 1.982 nan 8.210 nan 0.000 0.478 65 G N 3.727 112.540 108.800 0.021 0.000 2.663 65 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 65 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 65 G C 0.502 175.362 174.900 -0.067 0.000 1.246 65 G CA -0.456 44.633 45.100 -0.018 0.000 0.795 65 G HN 0.938 nan 8.290 nan 0.000 0.627 66 G N 0.519 109.267 108.800 -0.085 0.000 2.459 66 G HA2 0.018 3.978 3.960 0.000 0.000 0.217 66 G HA3 0.018 3.978 3.960 0.000 0.000 0.217 66 G C 0.145 174.966 174.900 -0.132 0.000 1.183 66 G CA 2.114 47.127 45.100 -0.143 0.000 0.776 66 G HN 0.702 nan 8.290 nan 0.000 0.552 67 P HA -0.078 nan 4.420 nan 0.000 0.216 67 P C 2.268 179.523 177.300 -0.075 0.000 1.150 67 P CA 1.761 64.825 63.100 -0.060 0.000 0.837 67 P CB -0.036 31.650 31.700 -0.023 0.000 0.786 68 S N -1.118 114.553 115.700 -0.048 0.000 2.357 68 S HA -0.103 4.367 4.470 0.000 0.000 0.221 68 S C 1.856 176.378 174.600 -0.130 0.000 1.031 68 S CA 0.736 58.917 58.200 -0.031 0.000 0.982 68 S CB -0.954 62.308 63.200 0.104 0.000 0.853 68 S HN -0.007 nan 8.310 nan 0.000 0.458 69 I N 1.094 121.575 120.570 -0.148 0.000 2.493 69 I HA -0.079 4.091 4.170 0.000 0.000 0.254 69 I C 2.323 178.278 176.117 -0.269 0.000 1.160 69 I CA 1.094 62.239 61.300 -0.258 0.000 1.445 69 I CB -0.451 37.272 38.000 -0.462 0.000 1.086 69 I HN 0.409 nan 8.210 nan 0.000 0.433 70 A N 1.128 123.823 122.820 -0.209 0.000 1.877 70 A HA -0.204 4.116 4.320 0.000 0.000 0.216 70 A C 2.217 179.722 177.584 -0.132 0.000 1.186 70 A CA 1.702 53.651 52.037 -0.147 0.000 0.620 70 A CB -0.836 18.133 19.000 -0.051 0.000 0.822 70 A HN 0.493 nan 8.150 nan 0.000 0.443 71 I N -0.487 119.967 120.570 -0.193 0.000 2.179 71 I HA -0.228 3.942 4.170 0.000 0.000 0.242 71 I C 2.391 178.309 176.117 -0.331 0.000 1.088 71 I CA 1.249 62.385 61.300 -0.272 0.000 1.357 71 I CB -0.244 37.474 38.000 -0.469 0.000 1.051 71 I HN 0.170 nan 8.210 nan 0.000 0.409 72 V N 0.973 120.633 119.914 -0.424 0.000 2.295 72 V HA -0.291 3.829 4.120 0.000 0.000 0.246 72 V C 2.355 178.247 176.094 -0.338 0.000 1.049 72 V CA 1.761 63.804 62.300 -0.428 0.000 1.024 72 V CB -0.530 31.029 31.823 -0.440 0.000 0.648 72 V HN 0.358 nan 8.190 nan 0.000 0.447 73 L N -0.506 120.475 121.223 -0.403 0.000 2.017 73 L HA -0.156 4.184 4.340 0.000 0.000 0.208 73 L C 2.760 179.328 176.870 -0.503 0.000 1.073 73 L CA 1.513 55.950 54.840 -0.672 0.000 0.745 73 L CB -0.702 40.927 42.059 -0.718 0.000 0.894 73 L HN 0.340 nan 8.230 nan 0.000 0.432 74 E N 0.263 120.378 120.200 -0.143 0.000 2.085 74 E HA -0.239 4.111 4.350 0.000 0.000 0.194 74 E C 2.043 178.643 176.600 -0.001 0.000 0.994 74 E CA 1.429 57.878 56.400 0.080 0.000 0.801 74 E CB -0.129 29.648 29.700 0.128 0.000 0.743 74 E HN 0.609 nan 8.360 nan 0.000 0.453 75 E N 0.521 120.682 120.200 -0.066 0.000 2.107 75 E HA -0.073 4.277 4.350 0.000 0.000 0.191 75 E C 2.412 178.984 176.600 -0.047 0.000 0.982 75 E CA 0.373 56.751 56.400 -0.037 0.000 0.809 75 E CB -0.076 29.598 29.700 -0.042 0.000 0.756 75 E HN 0.215 nan 8.360 nan 0.000 0.459 76 L N 0.806 121.977 121.223 -0.086 0.000 2.083 76 L HA -0.162 4.178 4.340 0.000 0.000 0.209 76 L C 2.623 179.469 176.870 -0.041 0.000 1.083 76 L CA 0.962 55.783 54.840 -0.033 0.000 0.752 76 L CB -0.484 41.609 42.059 0.058 0.000 0.899 76 L HN 0.132 nan 8.230 nan 0.000 0.433 77 A N -0.216 122.543 122.820 -0.102 0.000 1.933 77 A HA -0.219 4.101 4.320 0.000 0.000 0.218 77 A C 2.264 179.855 177.584 0.011 0.000 1.175 77 A CA 1.605 53.574 52.037 -0.114 0.000 0.628 77 A CB -0.457 18.434 19.000 -0.181 0.000 0.814 77 A HN 0.350 nan 8.150 nan 0.000 0.444 78 M N -0.732 118.888 119.600 0.035 0.000 2.279 78 M HA -0.022 4.458 4.480 0.000 0.000 0.264 78 M C 1.277 177.590 176.300 0.022 0.000 1.062 78 M CA 1.045 56.374 55.300 0.049 0.000 1.099 78 M CB -0.256 32.374 32.600 0.050 0.000 1.394 78 M HN 0.314 nan 8.290 nan 0.000 0.426 79 L N -1.108 120.115 121.223 -0.000 0.000 2.592 79 L HA 0.221 4.561 4.340 0.000 0.000 0.227 79 L C 1.339 178.196 176.870 -0.022 0.000 1.127 79 L CA 0.265 55.100 54.840 -0.008 0.000 0.884 79 L CB -0.042 42.009 42.059 -0.012 0.000 1.065 79 L HN 0.567 nan 8.230 nan 0.000 0.457 80 G N -0.536 108.246 108.800 -0.030 0.000 2.255 80 G HA2 -0.181 3.779 3.960 0.000 0.000 0.196 80 G HA3 -0.181 3.779 3.960 0.000 0.000 0.196 80 G C 0.381 175.217 174.900 -0.108 0.000 0.998 80 G CA -0.209 44.862 45.100 -0.048 0.000 0.656 80 G HN 0.376 nan 8.290 nan 0.000 0.490 81 A N 0.913 123.635 122.820 -0.163 0.000 2.425 81 A HA 0.627 4.947 4.320 0.000 0.000 0.249 81 A C 1.077 178.369 177.584 -0.485 0.000 1.084 81 A CA 0.857 52.680 52.037 -0.357 0.000 0.781 81 A CB 0.111 18.883 19.000 -0.380 0.000 1.019 81 A HN 1.059 nan 8.150 nan 0.000 0.490 82 N N 0.225 118.554 118.700 -0.618 0.000 1.986 82 N HA 0.080 4.820 4.740 0.000 0.000 0.227 82 N C -1.110 174.149 175.510 -0.418 0.000 1.387 82 N CA 0.082 52.890 53.050 -0.403 0.000 0.810 82 N CB 0.763 39.204 38.487 -0.076 0.000 1.140 82 N HN 0.279 nan 8.380 nan 0.000 0.504 83 V N 1.933 121.424 119.914 -0.705 0.000 2.483 83 V HA 0.545 4.665 4.120 0.000 0.000 0.297 83 V C -1.479 174.240 176.094 -0.625 0.000 1.027 83 V CA -0.494 61.554 62.300 -0.420 0.000 0.855 83 V CB 0.997 32.691 31.823 -0.214 0.000 0.995 83 V HN 0.058 nan 8.190 nan 0.000 0.424 84 F N 4.817 124.773 119.950 0.009 0.000 2.518 84 F HA 0.669 5.196 4.527 0.000 0.000 0.323 84 F C -0.101 175.736 175.800 0.061 0.000 1.129 84 F CA -0.643 57.362 58.000 0.009 0.000 0.920 84 F CB 1.923 40.916 39.000 -0.011 0.000 1.160 84 F HN 0.222 nan 8.300 nan 0.000 0.440 85 I N 3.438 124.146 120.570 0.231 0.000 2.411 85 I HA 0.357 4.527 4.170 0.000 0.000 0.284 85 I C -0.246 176.000 176.117 0.216 0.000 1.012 85 I CA -0.688 60.726 61.300 0.190 0.000 1.119 85 I CB 1.761 39.824 38.000 0.105 0.000 1.261 85 I HN 0.589 nan 8.210 nan 0.000 0.448 86 R N 5.489 126.126 120.500 0.228 0.000 2.389 86 R HA 0.217 4.557 4.340 0.000 0.000 0.295 86 R C -1.633 174.849 176.300 0.303 0.000 1.075 86 R CA -0.131 56.114 56.100 0.242 0.000 1.005 86 R CB 0.750 31.142 30.300 0.153 0.000 0.987 86 R HN 0.495 nan 8.270 nan 0.000 0.452 87 Y N 4.044 124.426 120.300 0.137 0.000 2.363 87 Y HA 0.526 5.076 4.550 0.000 0.000 0.325 87 Y C -0.517 175.451 175.900 0.113 0.000 0.984 87 Y CA -0.578 57.596 58.100 0.125 0.000 1.248 87 Y CB 1.281 39.807 38.460 0.110 0.000 1.116 87 Y HN 0.797 nan 8.280 nan 0.000 0.470 88 G N 2.068 110.820 108.800 -0.081 0.000 3.166 88 G HA2 0.586 4.546 3.960 0.000 0.000 0.267 88 G HA3 0.586 4.546 3.960 0.000 0.000 0.267 88 G C -1.101 173.698 174.900 -0.169 0.000 1.256 88 G CA -0.661 44.359 45.100 -0.134 0.000 0.859 88 G HN 0.555 nan 8.290 nan 0.000 0.590 89 T N -2.703 111.798 114.554 -0.088 0.000 2.885 89 T HA 0.710 5.060 4.350 0.000 0.000 0.285 89 T C -0.473 174.218 174.700 -0.015 0.000 1.019 89 T CA -0.587 61.476 62.100 -0.062 0.000 1.010 89 T CB 2.006 70.840 68.868 -0.058 0.000 1.022 89 T HN 0.761 nan 8.240 nan 0.000 0.466 90 T N -0.174 114.377 114.554 -0.005 0.000 2.841 90 T HA 0.717 5.067 4.350 0.000 0.000 0.296 90 T C -0.691 174.011 174.700 0.004 0.000 1.166 90 T CA -0.493 61.612 62.100 0.008 0.000 1.007 90 T CB 1.477 70.356 68.868 0.018 0.000 1.253 90 T HN 1.139 nan 8.240 nan 0.000 0.511 91 G N 1.316 110.119 108.800 0.004 0.000 2.502 91 G HA2 0.645 4.605 3.960 0.000 0.000 0.311 91 G HA3 0.645 4.605 3.960 0.000 0.000 0.311 91 G C -0.028 174.873 174.900 0.003 0.000 1.270 91 G CA -0.206 44.891 45.100 -0.005 0.000 0.948 91 G HN 0.969 nan 8.290 nan 0.000 0.487 92 A N 2.214 125.018 122.820 -0.027 0.000 2.483 92 A HA 0.448 4.768 4.320 0.000 0.000 0.238 92 A C 0.953 178.511 177.584 -0.042 0.000 1.070 92 A CA -0.155 51.845 52.037 -0.062 0.000 0.770 92 A CB 0.364 19.283 19.000 -0.134 0.000 1.008 92 A HN 0.762 nan 8.150 nan 0.000 0.497 93 L N 2.004 123.197 121.223 -0.050 0.000 2.728 93 L HA 0.186 4.526 4.340 0.000 0.000 0.238 93 L C -0.173 176.642 176.870 -0.091 0.000 1.143 93 L CA -0.017 54.816 54.840 -0.011 0.000 0.937 93 L CB -0.017 42.071 42.059 0.048 0.000 1.225 93 L HN 0.626 nan 8.230 nan 0.000 0.507 94 V N -4.397 115.382 119.914 -0.225 0.000 2.735 94 V HA 0.464 4.584 4.120 0.000 0.000 0.310 94 V C -1.949 173.904 176.094 -0.403 0.000 1.061 94 V CA -1.573 60.508 62.300 -0.365 0.000 0.913 94 V CB 1.720 33.128 31.823 -0.691 0.000 1.005 94 V HN -0.177 nan 8.190 nan 0.000 0.428 95 P HA -0.133 nan 4.420 nan 0.000 0.221 95 P C 1.178 178.399 177.300 -0.132 0.000 1.150 95 P CA 1.487 64.499 63.100 -0.147 0.000 0.800 95 P CB -0.081 31.597 31.700 -0.037 0.000 0.787 96 Y N -0.939 119.311 120.300 -0.084 0.000 2.578 96 Y HA 0.349 4.899 4.550 0.000 0.000 0.297 96 Y C 0.818 176.620 175.900 -0.163 0.000 1.176 96 Y CA -1.095 56.951 58.100 -0.089 0.000 1.315 96 Y CB -1.301 37.119 38.460 -0.067 0.000 1.031 96 Y HN -0.200 nan 8.280 nan 0.000 0.524 97 I N 2.655 123.017 120.570 -0.347 0.000 2.336 97 I HA 0.184 4.354 4.170 0.000 0.000 0.292 97 I C -0.514 175.552 176.117 -0.086 0.000 0.991 97 I CA -0.649 60.471 61.300 -0.300 0.000 1.227 97 I CB 0.820 38.509 38.000 -0.518 0.000 1.366 97 I HN 0.151 nan 8.210 nan 0.000 0.466 98 N N 6.617 125.341 118.700 0.039 0.000 2.495 98 N HA 0.444 5.184 4.740 0.000 0.000 0.280 98 N C -0.456 175.063 175.510 0.014 0.000 1.168 98 N CA -0.612 52.459 53.050 0.035 0.000 0.978 98 N CB 1.528 40.057 38.487 0.070 0.000 1.191 98 N HN 0.388 nan 8.380 nan 0.000 0.497 99 L N 0.396 121.617 121.223 -0.004 0.000 2.453 99 L HA 0.177 4.517 4.340 0.000 0.000 0.272 99 L C 1.596 178.442 176.870 -0.041 0.000 1.182 99 L CA 0.176 55.001 54.840 -0.024 0.000 0.858 99 L CB 0.087 42.136 42.059 -0.017 0.000 1.120 99 L HN 0.895 nan 8.230 nan 0.000 0.474 100 G N 1.463 110.207 108.800 -0.093 0.000 2.213 100 G HA2 -0.197 3.763 3.960 0.000 0.000 0.236 100 G HA3 -0.197 3.763 3.960 0.000 0.000 0.236 100 G C 0.236 174.930 174.900 -0.343 0.000 0.991 100 G CA -0.198 44.808 45.100 -0.158 0.000 0.629 100 G HN 0.640 nan 8.290 nan 0.000 0.517 101 E N -0.699 119.368 120.200 -0.221 0.000 2.322 101 E HA 0.610 4.960 4.350 0.000 0.000 0.257 101 E C -0.528 175.881 176.600 -0.319 0.000 1.155 101 E CA -0.526 55.764 56.400 -0.183 0.000 0.936 101 E CB 0.625 30.422 29.700 0.161 0.000 1.130 101 E HN 0.366 nan 8.360 nan 0.000 0.465 102 Y N -0.509 119.960 120.300 0.282 0.000 2.562 102 Y HA 0.513 5.063 4.550 0.000 0.000 0.343 102 Y C -0.032 176.010 175.900 0.236 0.000 1.025 102 Y CA -0.860 57.383 58.100 0.239 0.000 1.082 102 Y CB 1.238 39.833 38.460 0.226 0.000 1.264 102 Y HN 0.219 nan 8.280 nan 0.000 0.478 103 I N 3.285 124.040 120.570 0.308 0.000 2.447 103 I HA 0.365 4.535 4.170 0.000 0.000 0.287 103 I C -1.000 175.189 176.117 0.121 0.000 1.023 103 I CA -0.558 60.888 61.300 0.242 0.000 1.083 103 I CB 1.613 39.730 38.000 0.196 0.000 1.245 103 I HN 0.462 nan 8.210 nan 0.000 0.434 104 I N 6.930 127.543 120.570 0.072 0.000 2.297 104 I HA 0.202 4.372 4.170 0.000 0.000 0.291 104 I C -0.056 176.098 176.117 0.062 0.000 1.033 104 I CA -0.724 60.553 61.300 -0.039 0.000 1.253 104 I CB 1.313 39.192 38.000 -0.202 0.000 1.396 104 I HN 0.207 nan 8.210 nan 0.000 0.476 105 V N 5.741 125.721 119.914 0.110 0.000 2.521 105 V HA 0.012 4.132 4.120 0.000 0.000 0.286 105 V C 1.358 177.522 176.094 0.118 0.000 1.034 105 V CA 0.212 62.620 62.300 0.180 0.000 1.045 105 V CB 0.824 32.840 31.823 0.321 0.000 0.974 105 V HN 0.906 nan 8.190 nan 0.000 0.480 106 T N 0.425 115.044 114.554 0.107 0.000 3.023 106 T HA 0.518 4.868 4.350 0.000 0.000 0.253 106 T C 0.624 175.337 174.700 0.023 0.000 1.038 106 T CA 0.370 62.492 62.100 0.037 0.000 0.962 106 T CB 0.496 69.406 68.868 0.071 0.000 1.018 106 T HN 1.180 nan 8.240 nan 0.000 0.521 107 G N -0.089 108.799 108.800 0.146 0.000 2.368 107 G HA2 0.582 4.542 3.960 0.000 0.000 0.293 107 G HA3 0.582 4.542 3.960 0.000 0.000 0.293 107 G C -2.086 173.034 174.900 0.367 0.000 1.467 107 G CA -0.409 44.818 45.100 0.212 0.000 0.804 107 G HN 0.641 nan 8.290 nan 0.000 0.535 108 A N 0.151 123.207 122.820 0.393 0.000 2.381 108 A HA 0.855 5.175 4.320 0.000 0.000 0.299 108 A C 0.005 177.774 177.584 0.308 0.000 1.049 108 A CA -0.316 51.904 52.037 0.304 0.000 0.715 108 A CB 1.588 20.719 19.000 0.219 0.000 1.222 108 A HN 1.267 nan 8.150 nan 0.000 0.428 109 S N 0.967 116.827 115.700 0.267 0.000 2.610 109 S HA 0.761 5.231 4.470 0.000 0.000 0.273 109 S C -0.740 174.066 174.600 0.344 0.000 1.274 109 S CA -0.058 58.312 58.200 0.284 0.000 1.023 109 S CB 0.527 63.920 63.200 0.323 0.000 0.962 109 S HN 1.029 nan 8.310 nan 0.000 0.523 110 Y N -0.745 119.618 120.300 0.105 0.000 2.624 110 Y HA 0.527 5.077 4.550 -0.000 0.000 0.334 110 Y C -1.167 174.776 175.900 0.070 0.000 1.155 110 Y CA -1.360 56.761 58.100 0.034 0.000 1.046 110 Y CB 0.533 38.827 38.460 -0.277 0.000 1.316 110 Y HN 0.389 nan 8.280 nan 0.000 0.457 111 N N 3.066 121.902 118.700 0.227 0.000 2.499 111 N HA 0.137 4.877 4.740 0.000 0.000 0.281 111 N C -0.499 175.076 175.510 0.107 0.000 1.098 111 N CA -0.509 52.625 53.050 0.139 0.000 0.979 111 N CB 1.582 40.223 38.487 0.257 0.000 1.121 111 N HN 0.870 nan 8.380 nan 0.000 0.466 112 Q N 0.824 120.627 119.800 0.004 0.000 2.651 112 Q HA 0.432 4.772 4.340 0.000 0.000 0.224 112 Q C 0.482 176.602 176.000 0.200 0.000 1.094 112 Q CA -0.359 55.502 55.803 0.095 0.000 1.018 112 Q CB 0.422 29.177 28.738 0.028 0.000 1.292 112 Q HN 0.679 nan 8.270 nan 0.000 0.588 113 G N -0.942 108.020 108.800 0.270 0.000 2.447 113 G HA2 0.169 4.129 3.960 0.000 0.000 0.220 113 G HA3 0.169 4.129 3.960 0.000 0.000 0.220 113 G C 0.468 175.583 174.900 0.359 0.000 1.261 113 G CA -0.025 45.221 45.100 0.244 0.000 1.000 113 G HN 1.500 nan 8.290 nan 0.000 0.515 114 G N -0.381 108.574 108.800 0.258 0.000 2.674 114 G HA2 -0.251 3.709 3.960 0.000 0.000 0.375 114 G HA3 -0.251 3.709 3.960 0.000 0.000 0.375 114 G C 1.744 176.773 174.900 0.215 0.000 1.175 114 G CA 2.478 47.712 45.100 0.224 0.000 0.925 114 G HN 2.072 nan 8.290 nan 0.000 0.606 115 L N -0.478 120.817 121.223 0.119 0.000 2.043 115 L HA -0.039 4.301 4.340 0.000 0.000 0.212 115 L C 2.921 179.792 176.870 0.003 0.000 1.075 115 L CA 2.714 57.538 54.840 -0.026 0.000 0.752 115 L CB -0.355 41.587 42.059 -0.196 0.000 0.891 115 L HN 0.474 nan 8.230 nan 0.000 0.432 116 F N -1.388 118.661 119.950 0.165 0.000 2.171 116 F HA -0.244 4.283 4.527 -0.000 0.000 0.300 116 F C 2.368 178.301 175.800 0.220 0.000 1.090 116 F CA 1.696 59.797 58.000 0.169 0.000 1.293 116 F CB -0.935 38.161 39.000 0.159 0.000 1.013 116 F HN 0.151 nan 8.300 nan 0.000 0.486 117 Y N 1.251 121.716 120.300 0.274 0.000 2.242 117 Y HA -0.210 4.340 4.550 -0.000 0.000 0.291 117 Y C 2.279 178.234 175.900 0.091 0.000 1.137 117 Y CA 1.522 59.723 58.100 0.168 0.000 1.181 117 Y CB -0.733 37.807 38.460 0.134 0.000 0.989 117 Y HN 0.121 nan 8.280 nan 0.000 0.527 118 Q N -1.576 118.189 119.800 -0.059 0.000 2.167 118 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 118 Q C 1.796 177.637 176.000 -0.265 0.000 0.970 118 Q CA 1.767 57.411 55.803 -0.265 0.000 0.855 118 Q CB -0.269 28.320 28.738 -0.248 0.000 0.911 118 Q HN 0.552 nan 8.270 nan 0.000 0.438 119 Y N -0.034 120.198 120.300 -0.113 0.000 2.269 119 Y HA -0.024 4.526 4.550 0.000 0.000 0.294 119 Y C 1.894 177.748 175.900 -0.077 0.000 1.120 119 Y CA 0.720 58.755 58.100 -0.107 0.000 1.159 119 Y CB 0.151 38.532 38.460 -0.131 0.000 1.024 119 Y HN 0.002 nan 8.280 nan 0.000 0.532 120 L N -0.986 120.326 121.223 0.148 0.000 2.341 120 L HA -0.017 4.323 4.340 0.000 0.000 0.214 120 L C 0.955 177.849 176.870 0.041 0.000 1.115 120 L CA 0.794 55.701 54.840 0.112 0.000 0.820 120 L CB -0.168 42.003 42.059 0.188 0.000 0.944 120 L HN 0.188 nan 8.230 nan 0.000 0.452 121 R N -0.434 120.025 120.500 -0.069 0.000 3.840 121 R HA -0.169 4.171 4.340 0.000 0.000 0.464 121 R C -0.389 175.899 176.300 -0.020 0.000 0.986 121 R CA 1.188 57.188 56.100 -0.167 0.000 1.305 121 R CB -1.717 28.535 30.300 -0.081 0.000 1.950 121 R HN 0.641 nan 8.270 nan 0.000 0.526 122 D N -1.967 118.538 120.400 0.176 0.000 2.851 122 D HA 0.104 4.744 4.640 0.000 0.000 0.339 122 D C -0.553 175.957 176.300 0.350 0.000 1.347 122 D CA -0.860 53.340 54.000 0.333 0.000 0.888 122 D CB -0.246 40.666 40.800 0.187 0.000 1.431 122 D HN -0.127 nan 8.370 nan 0.000 0.509 123 N N -0.525 118.315 118.700 0.233 0.000 2.295 123 N HA 0.362 5.102 4.740 0.000 0.000 0.221 123 N C -0.098 175.491 175.510 0.130 0.000 1.129 123 N CA -0.074 53.082 53.050 0.176 0.000 0.836 123 N CB 0.537 39.076 38.487 0.086 0.000 1.040 123 N HN 0.554 nan 8.380 nan 0.000 0.494 124 A N 0.311 123.214 122.820 0.138 0.000 2.498 124 A HA 0.080 4.400 4.320 0.000 0.000 0.239 124 A C 0.510 178.166 177.584 0.121 0.000 1.068 124 A CA -0.025 52.075 52.037 0.104 0.000 0.766 124 A CB 0.182 19.242 19.000 0.099 0.000 1.003 124 A HN 0.414 nan 8.150 nan 0.000 0.497 125 C N 4.033 123.376 119.300 0.072 0.000 2.210 125 C HA 0.349 4.809 4.460 0.000 0.000 0.377 125 C C 0.657 175.721 174.990 0.124 0.000 1.037 125 C CA -0.649 58.410 59.018 0.068 0.000 1.405 125 C CB -2.008 25.710 27.740 -0.037 0.000 1.802 125 C HN 0.571 nan 8.230 nan 0.000 0.495 126 V N 3.711 123.743 119.914 0.197 0.000 2.637 126 V HA 0.245 4.365 4.120 0.000 0.000 0.296 126 V C 1.046 177.250 176.094 0.183 0.000 1.046 126 V CA -0.128 62.268 62.300 0.161 0.000 1.066 126 V CB 0.680 32.596 31.823 0.155 0.000 0.968 126 V HN 0.895 nan 8.190 nan 0.000 0.483 127 A N 4.253 127.148 122.820 0.125 0.000 2.553 127 A HA 0.203 4.523 4.320 0.000 0.000 0.258 127 A C 0.765 178.441 177.584 0.153 0.000 1.069 127 A CA 0.470 52.581 52.037 0.124 0.000 0.767 127 A CB -0.016 19.027 19.000 0.071 0.000 0.997 127 A HN 0.847 nan 8.150 nan 0.000 0.512 128 S N 2.746 118.577 115.700 0.219 0.000 2.695 128 S HA 0.516 4.986 4.470 0.000 0.000 0.275 128 S C 0.199 174.958 174.600 0.266 0.000 1.203 128 S CA 0.050 58.416 58.200 0.277 0.000 1.061 128 S CB -0.614 62.781 63.200 0.325 0.000 1.152 128 S HN 1.087 nan 8.310 nan 0.000 0.495 129 T N 2.530 117.120 114.554 0.060 0.000 2.907 129 T HA 0.721 5.071 4.350 0.000 0.000 0.292 129 T C -3.099 171.250 174.700 -0.584 0.000 1.043 129 T CA -1.989 59.958 62.100 -0.256 0.000 1.003 129 T CB 1.935 70.740 68.868 -0.105 0.000 1.084 129 T HN 0.299 nan 8.240 nan 0.000 0.483 130 P HA 0.313 nan 4.420 nan 0.000 0.282 130 P C -0.790 176.374 177.300 -0.226 0.000 1.287 130 P CA -0.337 62.325 63.100 -0.730 0.000 0.792 130 P CB 0.516 31.751 31.700 -0.774 0.000 1.163 131 D N -0.854 119.499 120.400 -0.079 0.000 2.417 131 D HA -0.004 4.636 4.640 0.000 0.000 0.250 131 D C 0.976 177.301 176.300 0.041 0.000 1.166 131 D CA -0.164 53.847 54.000 0.019 0.000 0.881 131 D CB -0.083 40.745 40.800 0.048 0.000 1.164 131 D HN 0.155 nan 8.370 nan 0.000 0.467 132 F N 3.342 123.257 119.950 -0.059 0.000 2.043 132 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 132 F C 1.872 177.652 175.800 -0.033 0.000 1.121 132 F CA 1.739 59.710 58.000 -0.048 0.000 1.199 132 F CB -0.112 38.868 39.000 -0.033 0.000 0.968 132 F HN 0.569 nan 8.300 nan 0.000 0.478 133 E N -0.204 120.004 120.200 0.014 0.000 2.058 133 E HA -0.260 4.090 4.350 0.000 0.000 0.194 133 E C 2.128 178.659 176.600 -0.116 0.000 0.997 133 E CA 1.471 57.821 56.400 -0.083 0.000 0.801 133 E CB -0.531 29.187 29.700 0.030 0.000 0.746 133 E HN 0.355 nan 8.360 nan 0.000 0.450 134 L N 0.894 122.082 121.223 -0.058 0.000 2.083 134 L HA -0.156 4.184 4.340 0.000 0.000 0.209 134 L C 2.209 179.027 176.870 -0.086 0.000 1.083 134 L CA 1.831 56.641 54.840 -0.049 0.000 0.752 134 L CB -0.572 41.484 42.059 -0.005 0.000 0.899 134 L HN 0.052 nan 8.230 nan 0.000 0.433 135 T N -0.388 114.090 114.554 -0.126 0.000 2.821 135 T HA -0.106 4.244 4.350 0.000 0.000 0.267 135 T C 1.719 176.295 174.700 -0.206 0.000 1.046 135 T CA 1.328 63.337 62.100 -0.153 0.000 1.139 135 T CB -0.286 68.487 68.868 -0.159 0.000 0.871 135 T HN 0.347 nan 8.240 nan 0.000 0.454 136 N N 1.105 119.632 118.700 -0.288 0.000 2.244 136 N HA -0.004 4.736 4.740 0.000 0.000 0.183 136 N C 1.804 177.210 175.510 -0.172 0.000 1.016 136 N CA 0.841 53.726 53.050 -0.276 0.000 0.866 136 N CB -0.074 38.186 38.487 -0.379 0.000 0.980 136 N HN 0.438 nan 8.380 nan 0.000 0.430 137 K N 0.574 120.894 120.400 -0.135 0.000 2.148 137 K HA 0.026 4.346 4.320 0.000 0.000 0.204 137 K C 2.027 178.587 176.600 -0.067 0.000 1.050 137 K CA 0.486 56.723 56.287 -0.084 0.000 0.942 137 K CB -0.023 32.440 32.500 -0.060 0.000 0.724 137 K HN 0.141 nan 8.250 nan 0.000 0.446 138 L N 0.492 121.668 121.223 -0.078 0.000 2.056 138 L HA -0.176 4.164 4.340 0.000 0.000 0.207 138 L C 2.298 179.115 176.870 -0.088 0.000 1.078 138 L CA 0.812 55.632 54.840 -0.034 0.000 0.749 138 L CB -0.369 41.633 42.059 -0.096 0.000 0.901 138 L HN -0.028 nan 8.230 nan 0.000 0.433 139 V N -0.482 119.295 119.914 -0.229 0.000 2.295 139 V HA -0.301 3.819 4.120 0.000 0.000 0.246 139 V C 2.544 178.519 176.094 -0.197 0.000 1.049 139 V CA 2.405 64.480 62.300 -0.374 0.000 1.024 139 V CB -0.749 30.916 31.823 -0.263 0.000 0.648 139 V HN 0.493 nan 8.190 nan 0.000 0.447 140 T N -0.883 113.614 114.554 -0.096 0.000 2.746 140 T HA -0.211 4.139 4.350 0.000 0.000 0.267 140 T C 2.134 176.820 174.700 -0.022 0.000 1.039 140 T CA 1.850 63.927 62.100 -0.039 0.000 1.142 140 T CB -0.321 68.524 68.868 -0.038 0.000 0.866 140 T HN 0.491 nan 8.240 nan 0.000 0.444 141 S N 0.255 115.941 115.700 -0.023 0.000 2.356 141 S HA -0.083 4.387 4.470 0.000 0.000 0.223 141 S C 1.744 176.287 174.600 -0.095 0.000 1.032 141 S CA 1.057 59.226 58.200 -0.051 0.000 1.005 141 S CB -0.536 62.633 63.200 -0.052 0.000 0.867 141 S HN 0.391 nan 8.310 nan 0.000 0.449 142 F N 2.325 122.145 119.950 -0.217 0.000 2.102 142 F HA -0.058 4.469 4.527 0.000 0.000 0.298 142 F C 3.017 178.805 175.800 -0.019 0.000 1.105 142 F CA 1.494 59.376 58.000 -0.198 0.000 1.239 142 F CB -0.921 37.861 39.000 -0.364 0.000 0.991 142 F HN 0.367 nan 8.300 nan 0.000 0.474 143 S N -0.219 115.609 115.700 0.214 0.000 2.399 143 S HA -0.246 4.224 4.470 0.000 0.000 0.231 143 S C 2.032 176.700 174.600 0.113 0.000 1.022 143 S CA 1.270 59.639 58.200 0.281 0.000 0.983 143 S CB -0.665 62.709 63.200 0.289 0.000 0.803 143 S HN 0.453 nan 8.310 nan 0.000 0.480 144 K N 1.328 121.755 120.400 0.044 0.000 2.097 144 K HA 0.024 4.344 4.320 0.000 0.000 0.205 144 K C 2.004 178.595 176.600 -0.015 0.000 1.050 144 K CA 0.858 57.148 56.287 0.004 0.000 0.938 144 K CB -0.082 32.404 32.500 -0.023 0.000 0.718 144 K HN 0.299 nan 8.250 nan 0.000 0.442 145 R N 0.855 121.326 120.500 -0.049 0.000 2.335 145 R HA 0.106 4.446 4.340 0.000 0.000 0.223 145 R C -0.402 175.889 176.300 -0.015 0.000 0.940 145 R CA 0.029 56.088 56.100 -0.069 0.000 1.086 145 R CB -0.029 30.166 30.300 -0.175 0.000 1.073 145 R HN 0.302 nan 8.270 nan 0.000 0.504 146 N N 1.015 119.735 118.700 0.034 0.000 2.725 146 N HA -0.200 4.540 4.740 0.000 0.000 0.251 146 N C -0.926 174.646 175.510 0.103 0.000 1.031 146 N CA 0.962 54.051 53.050 0.065 0.000 0.720 146 N CB -1.182 37.330 38.487 0.041 0.000 0.930 146 N HN 0.289 nan 8.380 nan 0.000 0.543 147 L N -0.182 121.141 121.223 0.166 0.000 2.322 147 L HA 0.367 4.707 4.340 0.000 0.000 0.279 147 L C 0.844 177.928 176.870 0.357 0.000 1.036 147 L CA -0.933 54.071 54.840 0.274 0.000 0.807 147 L CB 1.300 43.479 42.059 0.200 0.000 1.226 147 L HN -0.101 nan 8.230 nan 0.000 0.433 148 K N 3.133 123.741 120.400 0.347 0.000 2.310 148 K HA 0.286 4.606 4.320 0.000 0.000 0.290 148 K C -1.201 175.551 176.600 0.255 0.000 1.077 148 K CA -0.023 56.350 56.287 0.144 0.000 0.922 148 K CB 0.045 32.610 32.500 0.109 0.000 1.057 148 K HN 0.367 nan 8.250 nan 0.000 0.479 149 Y N 1.676 121.969 120.300 -0.013 0.000 2.576 149 Y HA 0.637 5.187 4.550 -0.000 0.000 0.346 149 Y C -1.480 174.226 175.900 -0.323 0.000 1.018 149 Y CA -1.457 56.637 58.100 -0.010 0.000 1.050 149 Y CB 0.990 39.457 38.460 0.011 0.000 1.280 149 Y HN 0.347 nan 8.280 nan 0.000 0.474 150 Y N 0.622 121.099 120.300 0.294 0.000 2.462 150 Y HA 0.656 5.206 4.550 0.000 0.000 0.346 150 Y C -0.879 175.175 175.900 0.258 0.000 0.976 150 Y CA -1.434 56.797 58.100 0.218 0.000 1.044 150 Y CB 2.436 41.017 38.460 0.202 0.000 1.230 150 Y HN 0.560 nan 8.280 nan 0.000 0.455 151 V N 2.482 122.608 119.914 0.353 0.000 2.398 151 V HA 0.951 5.071 4.120 0.000 0.000 0.286 151 V C 0.169 176.388 176.094 0.209 0.000 1.026 151 V CA -0.221 62.225 62.300 0.242 0.000 0.868 151 V CB 0.928 32.868 31.823 0.195 0.000 0.982 151 V HN 0.985 nan 8.190 nan 0.000 0.443 152 G N 3.583 112.488 108.800 0.175 0.000 2.342 152 G HA2 0.295 4.255 3.960 0.000 0.000 0.297 152 G HA3 0.295 4.255 3.960 0.000 0.000 0.297 152 G C -1.637 173.354 174.900 0.150 0.000 1.313 152 G CA -0.867 44.327 45.100 0.158 0.000 0.830 152 G HN 0.459 nan 8.290 nan 0.000 0.506 153 N N -0.641 118.146 118.700 0.146 0.000 2.493 153 N HA 0.631 5.371 4.740 0.000 0.000 0.275 153 N C 0.166 175.769 175.510 0.155 0.000 1.186 153 N CA -0.068 53.079 53.050 0.161 0.000 0.978 153 N CB 1.802 40.383 38.487 0.157 0.000 1.184 153 N HN 1.040 nan 8.380 nan 0.000 0.487 154 V N -1.793 118.218 119.914 0.163 0.000 2.962 154 V HA 0.621 4.741 4.120 0.000 0.000 0.313 154 V C -0.863 175.301 176.094 0.117 0.000 1.099 154 V CA -1.112 61.260 62.300 0.121 0.000 0.971 154 V CB 1.777 33.645 31.823 0.075 0.000 1.028 154 V HN 0.443 nan 8.190 nan 0.000 0.430 155 F N 2.466 122.335 119.950 -0.135 0.000 2.410 155 F HA 0.726 5.253 4.527 -0.000 0.000 0.349 155 F C 0.412 176.044 175.800 -0.280 0.000 1.117 155 F CA -0.621 57.164 58.000 -0.358 0.000 1.104 155 F CB 1.323 39.809 39.000 -0.858 0.000 1.122 155 F HN 0.593 nan 8.300 nan 0.000 0.483 156 S N 4.886 120.152 115.700 -0.724 0.000 2.464 156 S HA 0.210 4.680 4.470 0.000 0.000 0.313 156 S C 0.007 173.938 174.600 -1.116 0.000 1.078 156 S CA -0.428 57.364 58.200 -0.681 0.000 1.096 156 S CB 0.253 63.284 63.200 -0.282 0.000 1.032 156 S HN 0.736 nan 8.310 nan 0.000 0.498 157 S N 1.795 116.749 115.700 -1.243 0.000 2.601 157 S HA 0.207 4.677 4.470 0.000 0.000 0.271 157 S C 0.440 174.874 174.600 -0.276 0.000 1.305 157 S CA -0.528 57.145 58.200 -0.878 0.000 1.022 157 S CB 0.535 63.450 63.200 -0.475 0.000 0.940 157 S HN 0.617 nan 8.310 nan 0.000 0.525 158 D N 1.831 122.192 120.400 -0.065 0.000 2.423 158 D HA 0.233 4.873 4.640 0.000 0.000 0.208 158 D C 0.021 176.367 176.300 0.076 0.000 1.068 158 D CA 0.297 54.315 54.000 0.030 0.000 0.860 158 D CB 0.544 41.401 40.800 0.094 0.000 0.992 158 D HN 0.511 nan 8.370 nan 0.000 0.504 159 A N 0.600 123.479 122.820 0.097 0.000 2.664 159 A HA 0.277 4.597 4.320 0.000 0.000 0.338 159 A C 0.326 177.963 177.584 0.089 0.000 1.280 159 A CA -0.644 51.470 52.037 0.128 0.000 0.809 159 A CB -0.193 18.896 19.000 0.149 0.000 1.114 159 A HN -0.004 nan 8.150 nan 0.000 0.479 160 F N 1.582 121.476 119.950 -0.093 0.000 2.120 160 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 160 F C 1.145 176.700 175.800 -0.409 0.000 1.095 160 F CA 2.391 60.216 58.000 -0.291 0.000 1.249 160 F CB 0.019 38.782 39.000 -0.395 0.000 0.995 160 F HN 0.683 nan 8.300 nan 0.000 0.480 161 Y N -0.327 120.078 120.300 0.175 0.000 2.458 161 Y HA 0.457 5.007 4.550 0.000 0.000 0.256 161 Y C 1.035 176.945 175.900 0.017 0.000 1.159 161 Y CA -0.280 57.866 58.100 0.078 0.000 1.261 161 Y CB -0.553 37.992 38.460 0.143 0.000 1.119 161 Y HN 0.016 nan 8.280 nan 0.000 0.524 162 A N 1.124 124.020 122.820 0.127 0.000 2.477 162 A HA 0.129 4.449 4.320 0.000 0.000 0.246 162 A C 0.119 177.741 177.584 0.065 0.000 1.078 162 A CA -0.365 51.739 52.037 0.112 0.000 0.770 162 A CB 0.035 19.116 19.000 0.135 0.000 1.011 162 A HN 0.428 nan 8.150 nan 0.000 0.494 163 E N 0.980 121.224 120.200 0.074 0.000 2.354 163 E HA 0.370 4.720 4.350 0.000 0.000 0.269 163 E C -1.018 175.636 176.600 0.090 0.000 1.036 163 E CA -0.150 56.283 56.400 0.055 0.000 0.876 163 E CB 0.907 30.638 29.700 0.052 0.000 1.009 163 E HN 0.538 nan 8.360 nan 0.000 0.416 164 D N 2.106 122.566 120.400 0.099 0.000 2.333 164 D HA -0.018 4.622 4.640 0.000 0.000 0.225 164 D C 0.049 176.431 176.300 0.136 0.000 1.345 164 D CA -0.281 53.813 54.000 0.157 0.000 0.971 164 D CB 0.636 41.632 40.800 0.327 0.000 1.451 164 D HN 0.589 nan 8.370 nan 0.000 0.561 165 E N 1.498 121.745 120.200 0.078 0.000 2.472 165 E HA -0.068 4.282 4.350 0.000 0.000 0.200 165 E C 0.312 176.946 176.600 0.058 0.000 1.046 165 E CA 0.747 57.181 56.400 0.057 0.000 0.871 165 E CB 0.270 29.988 29.700 0.031 0.000 0.806 165 E HN 0.443 nan 8.360 nan 0.000 0.533 166 E N -0.377 119.860 120.200 0.063 0.000 2.660 166 E HA 0.095 4.445 4.350 0.000 0.000 0.216 166 E C 0.373 176.988 176.600 0.025 0.000 0.986 166 E CA -0.460 55.948 56.400 0.013 0.000 1.037 166 E CB 0.042 29.708 29.700 -0.057 0.000 1.041 166 E HN 0.145 nan 8.360 nan 0.000 0.480 167 F N 1.492 121.435 119.950 -0.011 0.000 2.032 167 F HA -0.380 4.147 4.527 0.000 0.000 0.297 167 F C 2.010 177.862 175.800 0.087 0.000 1.125 167 F CA 1.898 59.941 58.000 0.072 0.000 1.202 167 F CB -0.318 38.752 39.000 0.116 0.000 0.958 167 F HN -0.128 nan 8.300 nan 0.000 0.491 168 V N 0.696 120.774 119.914 0.273 0.000 2.255 168 V HA -0.340 3.780 4.120 0.000 0.000 0.247 168 V C 2.552 178.639 176.094 -0.011 0.000 1.051 168 V CA 2.338 64.724 62.300 0.143 0.000 1.018 168 V CB -0.843 31.065 31.823 0.142 0.000 0.641 168 V HN 0.312 nan 8.190 nan 0.000 0.445 169 K N 0.761 121.137 120.400 -0.039 0.000 2.057 169 K HA -0.223 4.097 4.320 0.000 0.000 0.207 169 K C 2.225 178.715 176.600 -0.184 0.000 1.049 169 K CA 1.996 58.231 56.287 -0.086 0.000 0.931 169 K CB -0.330 32.126 32.500 -0.073 0.000 0.714 169 K HN 0.501 nan 8.250 nan 0.000 0.440 170 K N -0.501 119.718 120.400 -0.301 0.000 1.991 170 K HA -0.179 4.141 4.320 0.000 0.000 0.212 170 K C 2.137 178.334 176.600 -0.673 0.000 1.049 170 K CA 2.113 58.067 56.287 -0.555 0.000 0.932 170 K CB -0.398 31.627 32.500 -0.792 0.000 0.717 170 K HN 0.195 nan 8.250 nan 0.000 0.441 171 W N 0.957 122.002 121.300 -0.425 0.000 2.436 171 W HA -0.096 4.564 4.660 -0.000 0.000 0.284 171 W C 2.634 179.023 176.519 -0.217 0.000 1.225 171 W CA 0.966 58.066 57.345 -0.409 0.000 1.271 171 W CB -0.185 28.911 29.460 -0.605 0.000 1.114 171 W HN 0.285 nan 8.180 nan 0.000 0.559 172 S N -0.336 115.359 115.700 -0.008 0.000 2.406 172 S HA -0.166 4.304 4.470 0.000 0.000 0.228 172 S C 1.856 176.443 174.600 -0.022 0.000 1.020 172 S CA 1.179 59.382 58.200 0.006 0.000 0.965 172 S CB -1.030 62.166 63.200 -0.007 0.000 0.798 172 S HN 0.196 nan 8.310 nan 0.000 0.488 173 S N 1.487 117.139 115.700 -0.081 0.000 2.515 173 S HA 0.116 4.586 4.470 0.000 0.000 0.231 173 S C 1.595 176.145 174.600 -0.084 0.000 0.987 173 S CA 0.033 58.182 58.200 -0.085 0.000 0.936 173 S CB -0.421 62.704 63.200 -0.125 0.000 0.766 173 S HN 0.559 nan 8.310 nan 0.000 0.528 174 R N 0.572 121.017 120.500 -0.090 0.000 2.388 174 R HA 0.316 4.656 4.340 0.000 0.000 0.247 174 R C 1.286 177.602 176.300 0.027 0.000 0.931 174 R CA 0.385 56.449 56.100 -0.060 0.000 1.082 174 R CB 0.040 30.272 30.300 -0.112 0.000 1.135 174 R HN 0.563 nan 8.270 nan 0.000 0.525 175 G N 0.785 109.608 108.800 0.039 0.000 2.157 175 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 175 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 175 G C -0.373 174.588 174.900 0.102 0.000 0.979 175 G CA -0.436 44.705 45.100 0.069 0.000 0.650 175 G HN 0.307 nan 8.290 nan 0.000 0.529 176 N N 0.225 118.998 118.700 0.121 0.000 2.456 176 N HA 0.567 5.307 4.740 0.000 0.000 0.288 176 N C 1.478 177.047 175.510 0.098 0.000 1.059 176 N CA 0.081 53.215 53.050 0.140 0.000 0.946 176 N CB 1.321 39.929 38.487 0.202 0.000 1.150 176 N HN 0.466 nan 8.380 nan 0.000 0.479 177 I N -2.138 118.483 120.570 0.084 0.000 4.018 177 I HA 0.510 4.680 4.170 0.000 0.000 0.337 177 I C 0.334 176.455 176.117 0.008 0.000 1.327 177 I CA -0.171 61.144 61.300 0.026 0.000 1.100 177 I CB 0.416 38.436 38.000 0.033 0.000 1.025 177 I HN 0.278 nan 8.210 nan 0.000 0.396 178 A N 0.565 123.418 122.820 0.055 0.000 2.599 178 A HA 0.752 5.072 4.320 0.000 0.000 0.290 178 A C -1.558 176.068 177.584 0.070 0.000 1.101 178 A CA -0.487 51.580 52.037 0.050 0.000 0.674 178 A CB 2.027 21.052 19.000 0.041 0.000 1.277 178 A HN 0.050 nan 8.150 nan 0.000 0.419 179 V N 0.865 120.816 119.914 0.061 0.000 2.638 179 V HA 0.832 4.952 4.120 0.000 0.000 0.306 179 V C -0.702 175.370 176.094 -0.036 0.000 1.052 179 V CA 0.149 62.467 62.300 0.031 0.000 0.885 179 V CB 1.622 33.557 31.823 0.187 0.000 0.999 179 V HN 1.444 nan 8.190 nan 0.000 0.424 180 E N 5.489 125.615 120.200 -0.123 0.000 2.350 180 E HA 0.554 4.904 4.350 0.000 0.000 0.243 180 E C -0.402 176.087 176.600 -0.185 0.000 0.959 180 E CA -0.602 55.738 56.400 -0.100 0.000 0.883 180 E CB 1.303 30.968 29.700 -0.059 0.000 1.820 180 E HN 0.408 nan 8.360 nan 0.000 0.441 181 M N -0.850 118.669 119.600 -0.135 0.000 2.231 181 M HA 0.324 4.804 4.480 0.000 0.000 0.347 181 M C 0.110 176.309 176.300 -0.167 0.000 0.901 181 M CA 0.207 55.411 55.300 -0.159 0.000 1.064 181 M CB 0.770 33.328 32.600 -0.070 0.000 1.861 181 M HN 0.435 nan 8.290 nan 0.000 0.638 182 E N -0.435 119.649 120.200 -0.193 0.000 2.485 182 E HA 0.128 4.478 4.350 0.000 0.000 0.213 182 E C 1.553 177.935 176.600 -0.363 0.000 0.923 182 E CA 0.217 56.456 56.400 -0.269 0.000 1.054 182 E CB 0.074 29.564 29.700 -0.351 0.000 1.077 182 E HN 0.320 nan 8.360 nan 0.000 0.509 183 C N 1.118 120.175 119.300 -0.404 0.000 2.413 183 C HA -0.137 4.323 4.460 0.000 0.000 0.276 183 C C 2.791 177.316 174.990 -0.776 0.000 1.236 183 C CA 1.328 59.898 59.018 -0.747 0.000 1.735 183 C CB -0.915 26.441 27.740 -0.641 0.000 2.031 183 C HN 0.578 nan 8.230 nan 0.000 0.474 184 A N 0.092 122.715 122.820 -0.329 0.000 1.908 184 A HA -0.219 4.101 4.320 0.000 0.000 0.218 184 A C 2.181 179.722 177.584 -0.070 0.000 1.181 184 A CA 2.687 54.663 52.037 -0.101 0.000 0.627 184 A CB -1.158 17.835 19.000 -0.011 0.000 0.818 184 A HN 0.596 nan 8.150 nan 0.000 0.445 185 T N -0.003 114.453 114.554 -0.163 0.000 2.708 185 T HA -0.134 4.216 4.350 0.000 0.000 0.266 185 T C 1.863 176.395 174.700 -0.280 0.000 1.037 185 T CA 1.512 63.421 62.100 -0.318 0.000 1.146 185 T CB -0.418 68.239 68.868 -0.353 0.000 0.865 185 T HN 0.365 nan 8.240 nan 0.000 0.435 186 L N 0.595 121.630 121.223 -0.313 0.000 2.012 186 L HA 0.018 4.358 4.340 0.000 0.000 0.210 186 L C 2.042 178.924 176.870 0.021 0.000 1.073 186 L CA 1.732 56.440 54.840 -0.220 0.000 0.748 186 L CB -0.856 41.011 42.059 -0.320 0.000 0.891 186 L HN 0.330 nan 8.230 nan 0.000 0.431 187 F N -0.964 118.968 119.950 -0.030 0.000 2.113 187 F HA -0.199 4.328 4.527 0.000 0.000 0.297 187 F C 2.310 178.091 175.800 -0.032 0.000 1.103 187 F CA 1.107 59.109 58.000 0.003 0.000 1.248 187 F CB -0.806 38.212 39.000 0.030 0.000 0.999 187 F HN 0.055 nan 8.300 nan 0.000 0.475 188 T N 0.822 115.457 114.554 0.134 0.000 2.737 188 T HA -0.182 4.168 4.350 0.000 0.000 0.265 188 T C 1.838 176.452 174.700 -0.143 0.000 1.038 188 T CA 0.971 63.085 62.100 0.023 0.000 1.144 188 T CB -0.504 68.401 68.868 0.062 0.000 0.866 188 T HN 0.041 nan 8.240 nan 0.000 0.434 189 L N 1.281 122.347 121.223 -0.263 0.000 2.046 189 L HA -0.039 4.301 4.340 0.000 0.000 0.208 189 L C 2.516 179.099 176.870 -0.477 0.000 1.077 189 L CA 1.603 56.160 54.840 -0.472 0.000 0.747 189 L CB -0.874 40.895 42.059 -0.483 0.000 0.896 189 L HN 0.118 nan 8.230 nan 0.000 0.432 190 S N -0.646 114.947 115.700 -0.178 0.000 2.368 190 S HA -0.158 4.312 4.470 0.000 0.000 0.225 190 S C 1.924 176.414 174.600 -0.183 0.000 1.030 190 S CA 1.046 59.203 58.200 -0.072 0.000 0.999 190 S CB -0.248 63.123 63.200 0.284 0.000 0.844 190 S HN 0.368 nan 8.310 nan 0.000 0.459 191 K N 1.027 121.365 120.400 -0.103 0.000 2.057 191 K HA 0.026 4.346 4.320 0.000 0.000 0.207 191 K C 2.092 178.593 176.600 -0.165 0.000 1.049 191 K CA 0.846 57.080 56.287 -0.089 0.000 0.931 191 K CB -0.849 31.633 32.500 -0.030 0.000 0.714 191 K HN 0.283 nan 8.250 nan 0.000 0.440 192 V N 1.709 121.479 119.914 -0.239 0.000 2.548 192 V HA -0.134 3.986 4.120 0.000 0.000 0.249 192 V C 2.016 177.899 176.094 -0.351 0.000 1.055 192 V CA 1.419 63.568 62.300 -0.253 0.000 1.065 192 V CB -0.214 31.453 31.823 -0.260 0.000 0.681 192 V HN 0.207 nan 8.190 nan 0.000 0.462 193 K N -0.192 119.836 120.400 -0.620 0.000 2.379 193 K HA 0.242 4.562 4.320 0.000 0.000 0.194 193 K C 1.346 177.558 176.600 -0.648 0.000 1.031 193 K CA 0.827 56.622 56.287 -0.820 0.000 1.037 193 K CB 0.507 31.942 32.500 -1.776 0.000 0.824 193 K HN 0.525 nan 8.250 nan 0.000 0.516 194 G N 1.908 110.440 108.800 -0.448 0.000 2.248 194 G HA2 -0.156 3.804 3.960 0.000 0.000 0.252 194 G HA3 -0.156 3.804 3.960 0.000 0.000 0.252 194 G C -0.620 174.304 174.900 0.039 0.000 1.085 194 G CA -0.299 44.707 45.100 -0.157 0.000 0.845 194 G HN 0.046 nan 8.290 nan 0.000 0.494 195 W N -0.082 121.268 121.300 0.082 0.000 2.578 195 W HA 0.640 5.300 4.660 -0.000 0.000 0.346 195 W C 0.488 177.077 176.519 0.117 0.000 1.075 195 W CA -1.706 55.719 57.345 0.134 0.000 1.233 195 W CB 1.044 30.688 29.460 0.307 0.000 1.358 195 W HN 0.016 nan 8.180 nan 0.000 0.574 196 K N 1.856 122.450 120.400 0.323 0.000 2.264 196 K HA 0.484 4.804 4.320 0.000 0.000 0.277 196 K C -0.290 176.456 176.600 0.243 0.000 1.067 196 K CA -0.080 56.327 56.287 0.199 0.000 0.900 196 K CB 1.148 33.709 32.500 0.102 0.000 1.124 196 K HN 0.211 nan 8.250 nan 0.000 0.469 197 S N 1.050 116.900 115.700 0.250 0.000 2.599 197 S HA 0.857 5.327 4.470 0.000 0.000 0.294 197 S C -1.142 173.588 174.600 0.216 0.000 1.094 197 S CA -0.842 57.540 58.200 0.302 0.000 0.931 197 S CB 2.035 65.492 63.200 0.428 0.000 1.093 197 S HN 0.708 nan 8.310 nan 0.000 0.488 198 A N 0.871 123.853 122.820 0.270 0.000 2.581 198 A HA 0.913 5.233 4.320 0.000 0.000 0.290 198 A C -1.231 176.548 177.584 0.326 0.000 1.119 198 A CA -0.737 51.434 52.037 0.224 0.000 0.670 198 A CB 1.532 20.584 19.000 0.088 0.000 1.280 198 A HN 0.619 nan 8.150 nan 0.000 0.425 199 T N 0.010 114.739 114.554 0.292 0.000 3.041 199 T HA 0.584 4.934 4.350 0.000 0.000 0.321 199 T C -1.500 173.304 174.700 0.174 0.000 1.184 199 T CA -0.337 61.919 62.100 0.260 0.000 1.050 199 T CB 1.579 70.621 68.868 0.290 0.000 1.159 199 T HN 0.977 nan 8.240 nan 0.000 0.469 200 V N 3.845 123.876 119.914 0.194 0.000 2.656 200 V HA 0.646 4.766 4.120 0.000 0.000 0.307 200 V C -0.868 175.399 176.094 0.289 0.000 1.051 200 V CA -0.811 61.585 62.300 0.160 0.000 0.893 200 V CB 1.843 33.724 31.823 0.096 0.000 0.999 200 V HN 0.700 nan 8.190 nan 0.000 0.426 201 L N 4.187 125.544 121.223 0.223 0.000 2.362 201 L HA 0.681 5.021 4.340 0.000 0.000 0.271 201 L C -0.684 176.298 176.870 0.188 0.000 1.002 201 L CA -0.981 53.954 54.840 0.158 0.000 0.818 201 L CB 2.285 44.402 42.059 0.096 0.000 1.298 201 L HN 0.323 nan 8.230 nan 0.000 0.420 202 V N 3.078 123.027 119.914 0.059 0.000 2.407 202 V HA 0.194 4.314 4.120 0.000 0.000 0.278 202 V C 0.224 176.290 176.094 -0.046 0.000 1.037 202 V CA -0.676 61.620 62.300 -0.006 0.000 0.900 202 V CB 1.744 33.524 31.823 -0.071 0.000 0.983 202 V HN 0.422 nan 8.190 nan 0.000 0.459 203 V N 5.449 125.325 119.914 -0.064 0.000 2.381 203 V HA 0.079 4.199 4.120 0.000 0.000 0.257 203 V C 1.290 177.355 176.094 -0.049 0.000 1.057 203 V CA 0.729 63.004 62.300 -0.041 0.000 1.013 203 V CB 0.676 32.481 31.823 -0.030 0.000 1.069 203 V HN 1.104 nan 8.190 nan 0.000 0.484 204 S N 1.705 117.385 115.700 -0.033 0.000 2.540 204 S HA 0.220 4.690 4.470 0.000 0.000 0.218 204 S C 0.135 174.727 174.600 -0.014 0.000 0.977 204 S CA -0.119 58.066 58.200 -0.026 0.000 0.918 204 S CB 0.138 63.326 63.200 -0.021 0.000 0.806 204 S HN 0.756 nan 8.310 nan 0.000 0.496 205 D N 0.164 120.555 120.400 -0.016 0.000 2.685 205 D HA 0.323 4.963 4.640 0.000 0.000 0.236 205 D C -2.159 174.125 176.300 -0.026 0.000 1.233 205 D CA -0.363 53.628 54.000 -0.015 0.000 0.760 205 D CB 1.230 42.026 40.800 -0.006 0.000 1.410 205 D HN -0.016 nan 8.370 nan 0.000 0.439 206 N N 3.275 121.958 118.700 -0.029 0.000 2.623 206 N HA 0.224 4.964 4.740 0.000 0.000 0.256 206 N C 0.581 176.074 175.510 -0.029 0.000 1.045 206 N CA -0.325 52.701 53.050 -0.040 0.000 0.863 206 N CB 0.984 39.439 38.487 -0.053 0.000 1.182 206 N HN 0.504 nan 8.380 nan 0.000 0.523 207 L N 1.396 122.608 121.223 -0.018 0.000 2.450 207 L HA -0.056 4.284 4.340 0.000 0.000 0.224 207 L C 1.768 178.644 176.870 0.009 0.000 1.149 207 L CA 0.955 55.794 54.840 -0.001 0.000 0.816 207 L CB -0.185 41.898 42.059 0.041 0.000 0.932 207 L HN 0.473 nan 8.230 nan 0.000 0.449 208 A N -0.937 121.876 122.820 -0.011 0.000 2.308 208 A HA 0.172 4.492 4.320 0.000 0.000 0.217 208 A C 0.854 178.425 177.584 -0.021 0.000 1.216 208 A CA 0.252 52.278 52.037 -0.017 0.000 0.864 208 A CB 0.189 19.159 19.000 -0.049 0.000 0.902 208 A HN 0.243 nan 8.150 nan 0.000 0.499 217 E N 2.265 122.473 120.200 0.013 0.000 2.158 217 E HA -0.040 4.310 4.350 0.000 0.000 0.191 217 E C 1.367 177.981 176.600 0.023 0.000 0.982 217 E CA 0.944 57.355 56.400 0.017 0.000 0.823 217 E CB -0.016 29.694 29.700 0.016 0.000 0.766 217 E HN 0.457 nan 8.360 nan 0.000 0.468 218 E N 0.524 120.736 120.200 0.021 0.000 2.106 218 E HA -0.138 4.212 4.350 0.000 0.000 0.192 218 E C 2.011 178.625 176.600 0.025 0.000 0.984 218 E CA 0.768 57.182 56.400 0.025 0.000 0.806 218 E CB -0.016 29.695 29.700 0.020 0.000 0.750 218 E HN 0.189 nan 8.360 nan 0.000 0.458 219 L N 1.400 122.632 121.223 0.016 0.000 2.109 219 L HA -0.123 4.217 4.340 0.000 0.000 0.207 219 L C 2.152 179.040 176.870 0.029 0.000 1.086 219 L CA 1.763 56.609 54.840 0.010 0.000 0.760 219 L CB -0.199 41.859 42.059 -0.002 0.000 0.910 219 L HN 0.025 nan 8.230 nan 0.000 0.437 220 E N -0.680 119.539 120.200 0.031 0.000 2.204 220 E HA -0.269 4.081 4.350 0.000 0.000 0.194 220 E C 2.159 178.800 176.600 0.068 0.000 0.989 220 E CA 0.922 57.348 56.400 0.043 0.000 0.824 220 E CB 0.001 29.719 29.700 0.030 0.000 0.756 220 E HN 0.470 nan 8.360 nan 0.000 0.477 221 K N 0.082 120.522 120.400 0.065 0.000 2.103 221 K HA -0.101 4.219 4.320 0.000 0.000 0.204 221 K C 2.255 178.933 176.600 0.130 0.000 1.052 221 K CA 1.231 57.567 56.287 0.082 0.000 0.945 221 K CB -0.124 32.416 32.500 0.066 0.000 0.722 221 K HN -0.008 nan 8.250 nan 0.000 0.443 222 S N 0.092 115.869 115.700 0.127 0.000 2.368 222 S HA -0.101 4.369 4.470 0.000 0.000 0.225 222 S C 1.920 176.719 174.600 0.332 0.000 1.030 222 S CA 1.336 59.650 58.200 0.189 0.000 0.999 222 S CB -0.205 63.010 63.200 0.025 0.000 0.844 222 S HN 0.190 nan 8.310 nan 0.000 0.459 223 V N 2.511 122.563 119.914 0.231 0.000 2.295 223 V HA -0.168 3.952 4.120 0.000 0.000 0.246 223 V C 2.697 179.006 176.094 0.357 0.000 1.049 223 V CA 1.899 64.380 62.300 0.302 0.000 1.024 223 V CB -0.594 31.311 31.823 0.136 0.000 0.648 223 V HN 0.505 nan 8.190 nan 0.000 0.447 224 M N -0.427 119.297 119.600 0.206 0.000 2.117 224 M HA -0.164 4.316 4.480 0.000 0.000 0.262 224 M C 2.050 178.408 176.300 0.097 0.000 1.065 224 M CA 1.729 57.110 55.300 0.134 0.000 1.114 224 M CB -1.326 31.325 32.600 0.084 0.000 1.361 224 M HN 0.399 nan 8.290 nan 0.000 0.408 225 D N -0.052 120.425 120.400 0.127 0.000 2.117 225 D HA -0.094 4.546 4.640 0.000 0.000 0.197 225 D C 1.996 178.234 176.300 -0.103 0.000 0.987 225 D CA 1.730 55.758 54.000 0.046 0.000 0.829 225 D CB -0.449 40.426 40.800 0.125 0.000 0.961 225 D HN 0.447 nan 8.370 nan 0.000 0.460 226 G N 0.864 109.688 108.800 0.040 0.000 2.408 226 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 226 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 226 G C 1.741 176.348 174.900 -0.489 0.000 1.150 226 G CA 1.060 46.009 45.100 -0.252 0.000 0.776 226 G HN 0.372 nan 8.290 nan 0.000 0.542 227 A N 0.972 123.600 122.820 -0.320 0.000 1.908 227 A HA -0.040 4.280 4.320 0.000 0.000 0.218 227 A C 2.299 179.654 177.584 -0.382 0.000 1.181 227 A CA 1.982 53.759 52.037 -0.433 0.000 0.627 227 A CB -0.354 18.595 19.000 -0.084 0.000 0.818 227 A HN 0.382 nan 8.150 nan 0.000 0.445 228 K N -0.406 119.833 120.400 -0.268 0.000 2.026 228 K HA -0.073 4.247 4.320 0.000 0.000 0.208 228 K C 2.351 178.778 176.600 -0.289 0.000 1.048 228 K CA 1.148 57.317 56.287 -0.198 0.000 0.929 228 K CB -0.353 32.097 32.500 -0.083 0.000 0.713 228 K HN 0.442 nan 8.250 nan 0.000 0.439 229 A N 1.066 123.600 122.820 -0.476 0.000 1.902 229 A HA -0.135 4.185 4.320 0.000 0.000 0.217 229 A C 2.385 179.725 177.584 -0.407 0.000 1.181 229 A CA 1.524 53.193 52.037 -0.614 0.000 0.623 229 A CB -0.678 17.446 19.000 -1.460 0.000 0.818 229 A HN 0.079 nan 8.150 nan 0.000 0.443 230 V N 0.023 119.703 119.914 -0.390 0.000 2.358 230 V HA -0.234 3.886 4.120 0.000 0.000 0.246 230 V C 2.537 178.477 176.094 -0.258 0.000 1.047 230 V CA 1.867 64.029 62.300 -0.229 0.000 1.035 230 V CB -0.757 30.872 31.823 -0.323 0.000 0.658 230 V HN 0.565 nan 8.190 nan 0.000 0.452 231 L N -0.206 120.771 121.223 -0.411 0.000 2.131 231 L HA -0.183 4.157 4.340 0.000 0.000 0.210 231 L C 2.363 179.034 176.870 -0.331 0.000 1.092 231 L CA 1.369 55.847 54.840 -0.603 0.000 0.759 231 L CB -0.722 40.512 42.059 -1.375 0.000 0.903 231 L HN 0.357 nan 8.230 nan 0.000 0.435 232 D N -0.521 119.801 120.400 -0.130 0.000 2.117 232 D HA -0.151 4.489 4.640 0.000 0.000 0.197 232 D C 2.165 178.463 176.300 -0.003 0.000 0.987 232 D CA 1.757 55.792 54.000 0.058 0.000 0.829 232 D CB -0.191 40.607 40.800 -0.004 0.000 0.961 232 D HN 0.268 nan 8.370 nan 0.000 0.460 233 T N 1.157 115.678 114.554 -0.056 0.000 2.737 233 T HA -0.047 4.303 4.350 0.000 0.000 0.265 233 T C 2.140 176.818 174.700 -0.036 0.000 1.038 233 T CA 0.438 62.514 62.100 -0.040 0.000 1.144 233 T CB -0.246 68.602 68.868 -0.033 0.000 0.866 233 T HN 0.124 nan 8.240 nan 0.000 0.434 234 L N 1.468 122.655 121.223 -0.060 0.000 2.456 234 L HA -0.019 4.321 4.340 0.000 0.000 0.224 234 L C 2.161 179.016 176.870 -0.026 0.000 1.148 234 L CA 1.133 55.940 54.840 -0.055 0.000 0.825 234 L CB -0.484 41.522 42.059 -0.088 0.000 0.937 234 L HN 0.457 nan 8.230 nan 0.000 0.450 235 T N -5.335 109.225 114.554 0.009 0.000 3.145 235 T HA 0.159 4.509 4.350 0.000 0.000 0.281 235 T C 0.737 175.458 174.700 0.035 0.000 1.003 235 T CA -0.043 62.087 62.100 0.049 0.000 0.901 235 T CB 0.077 69.038 68.868 0.154 0.000 1.112 235 T HN 0.190 nan 8.240 nan 0.000 0.535 236 S N 0.000 115.708 115.700 0.014 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.202 58.200 0.004 0.000 1.107 236 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517