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 3n99_1_M DATA FIRST_RESID -1 DATA SEQUENCE GHMRTNKDRL VRISVVGEIA PAKMRSPYSV TTEGTVRVIP VLGGITYNVK DATA SEQUENCE VGDSAYGWAG DHVEPGVSVM ARRKEEEIPL MTLSCIGNEV IVMSGDAKGS DATA SEQUENCE RGFVTGKHGG VNHVLVHFEE EVLGKLMVGD KILIKAWGQG LKLLDHPDVK DATA SEQUENCE VMNIDPDLFE KLGIQEKNGK IHVPVVAKIP AHMMGSGIGA SSSASTDYDI DATA SEQUENCE MASNPEDLGV ADLKLGDIVA IQDHDNSYGV GKYRKGAVSI GVVVHSACVS DATA SEQUENCE AGHGPGVVVI MTGDESKILP EEVERANISD YL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.571 174.900 -0.549 0.000 0.946 -1 G CA 0.000 44.909 45.100 -0.318 0.000 0.502 0 H N 0.983 120.060 119.070 0.013 0.000 2.797 0 H HA 0.585 5.141 4.556 0.000 0.000 0.372 0 H C 0.526 175.887 175.328 0.054 0.000 1.168 0 H CA -0.975 55.086 56.048 0.021 0.000 1.163 0 H CB 1.945 31.720 29.762 0.023 0.000 1.778 0 H HN 0.407 nan 8.280 nan 0.000 0.551 1 M N 1.463 121.208 119.600 0.242 0.000 2.252 1 M HA 0.087 4.568 4.480 0.000 0.000 0.333 1 M C 0.354 176.759 176.300 0.175 0.000 1.111 1 M CA 0.607 56.031 55.300 0.207 0.000 1.140 1 M CB 0.452 33.203 32.600 0.253 0.000 1.538 1 M HN 0.357 nan 8.290 nan 0.000 0.448 2 R N 1.539 122.117 120.500 0.131 0.000 2.401 2 R HA 0.201 4.541 4.340 0.000 0.000 0.299 2 R C -0.077 176.266 176.300 0.072 0.000 1.064 2 R CA 0.250 56.402 56.100 0.086 0.000 1.000 2 R CB 0.531 30.862 30.300 0.051 0.000 0.973 2 R HN 0.779 nan 8.270 nan 0.000 0.438 3 T N -0.846 113.738 114.554 0.050 0.000 2.865 3 T HA 0.182 4.532 4.350 0.000 0.000 0.294 3 T C 0.307 175.011 174.700 0.007 0.000 1.119 3 T CA -1.095 61.011 62.100 0.011 0.000 1.007 3 T CB 1.365 70.218 68.868 -0.025 0.000 1.225 3 T HN 0.587 nan 8.240 nan 0.000 0.515 4 N N 0.249 118.941 118.700 -0.014 0.000 2.346 4 N HA 0.038 4.778 4.740 0.000 0.000 0.225 4 N C 1.039 176.557 175.510 0.014 0.000 1.144 4 N CA -0.487 52.564 53.050 0.002 0.000 0.837 4 N CB -0.197 38.285 38.487 -0.008 0.000 1.069 4 N HN 0.926 nan 8.380 nan 0.000 0.487 5 K N -0.317 120.093 120.400 0.016 0.000 2.209 5 K HA -0.111 4.210 4.320 0.000 0.000 0.204 5 K C 0.301 177.005 176.600 0.172 0.000 1.048 5 K CA 1.230 57.545 56.287 0.047 0.000 0.940 5 K CB 0.009 32.524 32.500 0.024 0.000 0.729 5 K HN -0.104 nan 8.250 nan 0.000 0.451 6 D N 1.250 121.729 120.400 0.132 0.000 2.264 6 D HA -0.064 4.576 4.640 0.000 0.000 0.208 6 D C 1.356 177.722 176.300 0.110 0.000 0.966 6 D CA 0.824 54.902 54.000 0.129 0.000 0.864 6 D CB 0.068 40.919 40.800 0.085 0.000 0.933 6 D HN 0.356 nan 8.370 nan 0.000 0.499 7 R N -0.160 120.394 120.500 0.091 0.000 2.317 7 R HA 0.221 4.561 4.340 0.000 0.000 0.208 7 R C 0.450 176.806 176.300 0.094 0.000 0.914 7 R CA -0.104 56.040 56.100 0.074 0.000 1.060 7 R CB 0.405 30.732 30.300 0.045 0.000 1.015 7 R HN 0.099 nan 8.270 nan 0.000 0.498 8 L N 1.165 122.481 121.223 0.155 0.000 2.395 8 L HA 0.226 4.566 4.340 0.000 0.000 0.269 8 L C 0.092 177.104 176.870 0.236 0.000 1.133 8 L CA -0.673 54.280 54.840 0.187 0.000 0.812 8 L CB 1.431 43.606 42.059 0.194 0.000 1.125 8 L HN -0.183 nan 8.230 nan 0.000 0.452 9 V N 3.412 123.437 119.914 0.185 0.000 2.432 9 V HA 0.283 4.403 4.120 0.000 0.000 0.275 9 V C 0.285 176.498 176.094 0.197 0.000 1.043 9 V CA -0.436 61.949 62.300 0.142 0.000 0.925 9 V CB 1.188 33.062 31.823 0.085 0.000 0.985 9 V HN 0.652 nan 8.190 nan 0.000 0.466 10 R N 4.642 125.196 120.500 0.091 0.000 2.294 10 R HA 0.759 5.099 4.340 0.000 0.000 0.319 10 R C -1.120 175.189 176.300 0.014 0.000 0.984 10 R CA -0.413 55.703 56.100 0.027 0.000 0.861 10 R CB 1.096 31.237 30.300 -0.265 0.000 1.104 10 R HN 0.778 nan 8.270 nan 0.000 0.451 11 I N 2.518 123.115 120.570 0.045 0.000 2.752 11 I HA 0.221 4.392 4.170 0.000 0.000 0.295 11 I C -0.752 175.384 176.117 0.032 0.000 1.219 11 I CA -0.604 60.716 61.300 0.033 0.000 1.030 11 I CB 2.408 40.434 38.000 0.044 0.000 1.259 11 I HN 0.816 nan 8.210 nan 0.000 0.423 12 S N 6.055 121.766 115.700 0.019 0.000 2.488 12 S HA 0.442 4.912 4.470 0.000 0.000 0.278 12 S C -0.622 173.994 174.600 0.026 0.000 1.259 12 S CA -0.518 57.693 58.200 0.019 0.000 1.061 12 S CB 0.765 63.970 63.200 0.009 0.000 0.910 12 S HN 0.366 nan 8.310 nan 0.000 0.491 13 V N 5.029 124.963 119.914 0.032 0.000 2.409 13 V HA 0.507 4.627 4.120 0.000 0.000 0.291 13 V C 0.177 176.289 176.094 0.030 0.000 1.020 13 V CA -0.675 61.645 62.300 0.034 0.000 0.848 13 V CB 1.439 33.289 31.823 0.044 0.000 0.990 13 V HN 0.956 nan 8.190 nan 0.000 0.430 14 V N 2.823 122.752 119.914 0.025 0.000 2.850 14 V HA 1.131 5.251 4.120 0.000 0.000 0.315 14 V C 0.300 176.407 176.094 0.022 0.000 1.064 14 V CA 0.063 62.376 62.300 0.021 0.000 0.979 14 V CB 1.416 33.248 31.823 0.015 0.000 1.039 14 V HN 0.966 nan 8.190 nan 0.000 0.452 15 G N 2.123 110.935 108.800 0.019 0.000 2.650 15 G HA2 0.733 4.693 3.960 0.000 0.000 0.310 15 G HA3 0.733 4.693 3.960 0.000 0.000 0.310 15 G C -1.345 173.558 174.900 0.004 0.000 1.270 15 G CA -0.149 44.960 45.100 0.014 0.000 0.810 15 G HN 1.227 nan 8.290 nan 0.000 0.493 16 E N -1.303 118.892 120.200 -0.008 0.000 2.433 16 E HA 0.561 4.911 4.350 0.000 0.000 0.278 16 E C -1.092 175.484 176.600 -0.041 0.000 0.976 16 E CA -1.026 55.363 56.400 -0.019 0.000 0.793 16 E CB 2.099 31.787 29.700 -0.019 0.000 1.311 16 E HN 0.404 nan 8.360 nan 0.000 0.460 17 I N 1.756 122.299 120.570 -0.045 0.000 2.587 17 I HA 0.168 4.339 4.170 0.000 0.000 0.284 17 I C 0.474 176.534 176.117 -0.096 0.000 1.134 17 I CA -0.099 61.159 61.300 -0.070 0.000 1.410 17 I CB 0.596 38.559 38.000 -0.063 0.000 1.392 17 I HN 0.612 nan 8.210 nan 0.000 0.545 18 A N 10.076 132.796 122.820 -0.167 0.000 2.425 18 A HA 0.451 4.771 4.320 0.000 0.000 0.249 18 A C -2.093 175.422 177.584 -0.115 0.000 1.084 18 A CA -1.164 50.760 52.037 -0.188 0.000 0.781 18 A CB -0.259 18.457 19.000 -0.474 0.000 1.019 18 A HN 0.485 nan 8.150 nan 0.000 0.490 19 P HA 0.256 nan 4.420 nan 0.000 0.272 19 P C -0.092 177.199 177.300 -0.015 0.000 1.240 19 P CA -0.013 63.070 63.100 -0.029 0.000 0.791 19 P CB 0.540 32.235 31.700 -0.010 0.000 0.978 20 A N 2.187 125.002 122.820 -0.007 0.000 2.546 20 A HA 0.105 4.425 4.320 0.000 0.000 0.243 20 A C 0.347 177.942 177.584 0.019 0.000 1.063 20 A CA 0.433 52.475 52.037 0.009 0.000 0.757 20 A CB -0.588 18.415 19.000 0.006 0.000 0.991 20 A HN 0.431 nan 8.150 nan 0.000 0.503 21 K N 1.712 122.131 120.400 0.032 0.000 2.324 21 K HA 0.709 5.029 4.320 0.000 0.000 0.253 21 K C -1.123 175.472 176.600 -0.009 0.000 0.932 21 K CA -0.193 56.104 56.287 0.016 0.000 0.799 21 K CB 2.042 34.561 32.500 0.032 0.000 1.154 21 K HN 0.785 nan 8.250 nan 0.000 0.425 22 M N 2.234 121.822 119.600 -0.020 0.000 2.255 22 M HA 0.314 4.795 4.480 0.000 0.000 0.275 22 M C 0.212 176.493 176.300 -0.032 0.000 1.050 22 M CA -0.487 54.795 55.300 -0.031 0.000 0.978 22 M CB 2.358 34.941 32.600 -0.029 0.000 1.761 22 M HN 0.444 nan 8.290 nan 0.000 0.479 23 R N 0.283 120.761 120.500 -0.037 0.000 2.240 23 R HA 0.174 4.514 4.340 0.000 0.000 0.203 23 R C 0.506 176.796 176.300 -0.016 0.000 1.011 23 R CA 0.356 56.439 56.100 -0.028 0.000 1.007 23 R CB 0.506 30.786 30.300 -0.034 0.000 0.911 23 R HN 0.603 nan 8.270 nan 0.000 0.468 24 S N -1.016 114.674 115.700 -0.017 0.000 2.556 24 S HA 0.306 4.776 4.470 0.000 0.000 0.271 24 S C -2.232 172.333 174.600 -0.059 0.000 1.135 24 S CA -1.605 56.588 58.200 -0.011 0.000 0.858 24 S CB 1.810 65.041 63.200 0.053 0.000 1.114 24 S HN -0.186 nan 8.310 nan 0.000 0.468 25 P HA 0.026 nan 4.420 nan 0.000 0.220 25 P C -0.330 176.815 177.300 -0.257 0.000 1.148 25 P CA 1.059 63.993 63.100 -0.276 0.000 0.803 25 P CB -0.176 31.238 31.700 -0.476 0.000 0.782 26 Y N -0.050 120.253 120.300 0.005 0.000 2.308 26 Y HA 0.348 4.898 4.550 0.000 0.000 0.329 26 Y C 1.017 176.920 175.900 0.004 0.000 1.111 26 Y CA -0.697 57.408 58.100 0.008 0.000 1.179 26 Y CB 0.872 39.337 38.460 0.009 0.000 1.201 26 Y HN -0.240 nan 8.280 nan 0.000 0.483 27 S N 2.111 117.930 115.700 0.199 0.000 2.462 27 S HA 0.554 5.025 4.470 0.000 0.000 0.294 27 S C -0.676 173.984 174.600 0.101 0.000 1.144 27 S CA -0.814 57.455 58.200 0.115 0.000 1.088 27 S CB 1.047 64.304 63.200 0.095 0.000 1.009 27 S HN 0.343 nan 8.310 nan 0.000 0.484 28 V N 3.789 123.742 119.914 0.065 0.000 2.407 28 V HA 0.414 4.534 4.120 0.000 0.000 0.278 28 V C 0.893 177.016 176.094 0.048 0.000 1.037 28 V CA -0.737 61.588 62.300 0.041 0.000 0.900 28 V CB 1.226 33.066 31.823 0.029 0.000 0.983 28 V HN 1.023 nan 8.190 nan 0.000 0.459 29 T N 0.878 115.457 114.554 0.042 0.000 2.847 29 T HA 0.140 4.490 4.350 0.000 0.000 0.279 29 T C 1.239 175.969 174.700 0.051 0.000 0.984 29 T CA -0.019 62.111 62.100 0.051 0.000 0.988 29 T CB 1.169 70.064 68.868 0.045 0.000 1.040 29 T HN 0.587 nan 8.240 nan 0.000 0.528 30 T N 0.922 115.512 114.554 0.060 0.000 2.929 30 T HA -0.053 4.297 4.350 0.000 0.000 0.271 30 T C 1.261 175.985 174.700 0.040 0.000 1.085 30 T CA 1.424 63.558 62.100 0.057 0.000 1.125 30 T CB -0.307 68.599 68.868 0.063 0.000 0.874 30 T HN 0.691 nan 8.240 nan 0.000 0.494 31 E N 0.197 120.416 120.200 0.033 0.000 2.489 31 E HA 0.313 4.663 4.350 0.000 0.000 0.193 31 E C 1.426 178.034 176.600 0.013 0.000 1.057 31 E CA 0.259 56.672 56.400 0.022 0.000 0.866 31 E CB -0.315 29.397 29.700 0.019 0.000 0.916 31 E HN 0.427 nan 8.360 nan 0.000 0.500 32 G N 1.140 109.948 108.800 0.014 0.000 2.160 32 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 32 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 32 G C 0.469 175.358 174.900 -0.017 0.000 1.022 32 G CA 0.649 45.749 45.100 0.000 0.000 0.741 32 G HN 0.404 nan 8.290 nan 0.000 0.508 33 T N -2.809 111.738 114.554 -0.013 0.000 2.948 33 T HA 0.842 5.192 4.350 0.000 0.000 0.285 33 T C 0.267 174.945 174.700 -0.037 0.000 1.019 33 T CA -0.253 61.829 62.100 -0.030 0.000 1.013 33 T CB 2.574 71.437 68.868 -0.009 0.000 1.117 33 T HN 1.619 nan 8.240 nan 0.000 0.533 34 V N -0.859 119.011 119.914 -0.074 0.000 2.667 34 V HA 0.866 4.986 4.120 0.000 0.000 0.308 34 V C -0.649 175.483 176.094 0.062 0.000 1.048 34 V CA -1.295 60.968 62.300 -0.063 0.000 0.928 34 V CB 1.337 32.925 31.823 -0.392 0.000 1.004 34 V HN 1.052 nan 8.190 nan 0.000 0.444 35 R N 2.050 122.648 120.500 0.164 0.000 2.673 35 R HA 0.707 5.048 4.340 0.000 0.000 0.281 35 R C -1.711 174.715 176.300 0.211 0.000 0.991 35 R CA -0.827 55.375 56.100 0.170 0.000 0.896 35 R CB 2.696 33.062 30.300 0.111 0.000 1.201 35 R HN 0.642 nan 8.270 nan 0.000 0.457 36 V N 5.312 125.321 119.914 0.159 0.000 2.334 36 V HA 0.408 4.528 4.120 0.000 0.000 0.267 36 V C 0.144 176.272 176.094 0.057 0.000 1.040 36 V CA -0.237 62.105 62.300 0.069 0.000 0.866 36 V CB 0.219 32.041 31.823 -0.002 0.000 1.019 36 V HN 0.586 nan 8.190 nan 0.000 0.468 37 I N 2.884 123.487 120.570 0.055 0.000 2.994 37 I HA 0.733 4.903 4.170 0.000 0.000 0.306 37 I C -2.915 173.229 176.117 0.045 0.000 1.195 37 I CA -2.838 58.497 61.300 0.059 0.000 1.001 37 I CB 2.373 40.421 38.000 0.081 0.000 1.244 37 I HN 0.260 nan 8.210 nan 0.000 0.437 38 P HA 0.257 nan 4.420 nan 0.000 0.269 38 P C -0.279 177.044 177.300 0.037 0.000 1.209 38 P CA -0.160 62.961 63.100 0.034 0.000 0.776 38 P CB 1.123 32.843 31.700 0.033 0.000 0.876 39 V N 1.244 121.173 119.914 0.025 0.000 6.652 39 V HA 0.366 4.486 4.120 0.000 0.000 0.274 39 V C 0.443 176.554 176.094 0.029 0.000 1.662 39 V CA -0.484 61.835 62.300 0.031 0.000 0.592 39 V CB -0.495 31.332 31.823 0.006 0.000 1.533 39 V HN 0.341 nan 8.190 nan 0.000 0.374 40 L N -0.131 121.110 121.223 0.029 0.000 2.440 40 L HA 1.039 5.379 4.340 0.000 0.000 0.262 40 L C 0.424 177.352 176.870 0.097 0.000 1.072 40 L CA 0.323 55.205 54.840 0.070 0.000 0.798 40 L CB -0.039 42.072 42.059 0.087 0.000 1.307 40 L HN 1.151 nan 8.230 nan 0.000 0.475 41 G N -2.056 106.844 108.800 0.168 0.000 2.660 41 G HA2 0.444 4.404 3.960 0.000 0.000 0.247 41 G HA3 0.444 4.404 3.960 0.000 0.000 0.247 41 G C 0.128 175.017 174.900 -0.018 0.000 1.328 41 G CA -0.344 44.823 45.100 0.112 0.000 0.884 41 G HN 2.604 nan 8.290 nan 0.000 0.531 42 G N -1.832 106.921 108.800 -0.079 0.000 2.828 42 G HA2 0.217 4.177 3.960 0.000 0.000 0.463 42 G HA3 0.217 4.177 3.960 0.000 0.000 0.463 42 G C -0.123 174.686 174.900 -0.152 0.000 1.394 42 G CA 0.088 45.128 45.100 -0.100 0.000 0.862 42 G HN 1.749 nan 8.290 nan 0.000 0.540 43 I N 1.117 121.551 120.570 -0.227 0.000 2.301 43 I HA 0.345 4.516 4.170 0.000 0.000 0.292 43 I C 0.694 176.478 176.117 -0.555 0.000 1.046 43 I CA -0.139 60.925 61.300 -0.394 0.000 1.282 43 I CB 1.348 39.023 38.000 -0.542 0.000 1.409 43 I HN 0.424 nan 8.210 nan 0.000 0.484 44 T N 6.260 120.587 114.554 -0.380 0.000 2.738 44 T HA 0.219 4.569 4.350 0.000 0.000 0.298 44 T C 0.690 175.231 174.700 -0.266 0.000 0.962 44 T CA -0.165 61.768 62.100 -0.279 0.000 0.972 44 T CB 0.320 69.080 68.868 -0.180 0.000 0.928 44 T HN 0.324 nan 8.240 nan 0.000 0.474 45 Y N 2.179 122.449 120.300 -0.050 0.000 2.395 45 Y HA 0.006 4.556 4.550 0.000 0.000 0.293 45 Y C 2.203 178.083 175.900 -0.032 0.000 1.123 45 Y CA 0.442 58.524 58.100 -0.030 0.000 1.227 45 Y CB 0.150 38.600 38.460 -0.017 0.000 1.012 45 Y HN 0.592 nan 8.280 nan 0.000 0.552 46 N N -0.998 117.732 118.700 0.050 0.000 2.197 46 N HA 0.117 4.857 4.740 0.000 0.000 0.228 46 N C -1.074 174.348 175.510 -0.147 0.000 1.212 46 N CA 0.199 53.262 53.050 0.021 0.000 0.883 46 N CB 0.094 38.633 38.487 0.085 0.000 1.107 46 N HN -0.019 nan 8.380 nan 0.000 0.519 47 V N 1.418 121.172 119.914 -0.266 0.000 2.483 47 V HA 0.484 4.604 4.120 0.000 0.000 0.297 47 V C -0.301 175.704 176.094 -0.148 0.000 1.027 47 V CA -0.804 61.252 62.300 -0.408 0.000 0.855 47 V CB 1.694 33.071 31.823 -0.745 0.000 0.995 47 V HN 0.368 nan 8.190 nan 0.000 0.424 48 K N 2.741 123.125 120.400 -0.028 0.000 2.480 48 K HA 0.762 5.082 4.320 0.000 0.000 0.258 48 K C -1.018 175.616 176.600 0.057 0.000 0.990 48 K CA -0.901 55.420 56.287 0.056 0.000 0.857 48 K CB 2.420 34.999 32.500 0.133 0.000 1.384 48 K HN 0.320 nan 8.250 nan 0.000 0.446 49 V N 1.421 121.370 119.914 0.058 0.000 2.617 49 V HA 0.251 4.371 4.120 0.000 0.000 0.304 49 V C 1.057 177.140 176.094 -0.018 0.000 1.040 49 V CA 2.579 64.880 62.300 0.001 0.000 1.149 49 V CB -0.166 31.630 31.823 -0.045 0.000 0.914 49 V HN 1.140 nan 8.190 nan 0.000 0.487 50 G N 4.508 113.305 108.800 -0.005 0.000 2.284 50 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 50 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 50 G C 0.021 174.952 174.900 0.052 0.000 1.009 50 G CA 0.141 45.241 45.100 -0.001 0.000 0.625 50 G HN 0.739 nan 8.290 nan 0.000 0.501 51 D N 0.779 121.243 120.400 0.107 0.000 2.377 51 D HA 0.508 5.148 4.640 0.000 0.000 0.245 51 D C 0.795 177.216 176.300 0.201 0.000 1.196 51 D CA 0.520 54.639 54.000 0.198 0.000 0.962 51 D CB 1.161 42.168 40.800 0.345 0.000 1.127 51 D HN 0.210 nan 8.370 nan 0.000 0.471 52 S N -0.565 115.273 115.700 0.229 0.000 2.568 52 S HA 0.242 4.712 4.470 0.000 0.000 0.282 52 S C 0.948 175.721 174.600 0.289 0.000 1.338 52 S CA -0.150 58.166 58.200 0.195 0.000 1.045 52 S CB 0.759 64.016 63.200 0.096 0.000 0.873 52 S HN 0.422 nan 8.310 nan 0.000 0.516 53 A N 4.188 127.099 122.820 0.152 0.000 2.167 53 A HA 0.245 4.566 4.320 0.000 0.000 0.214 53 A C 0.066 177.568 177.584 -0.137 0.000 1.151 53 A CA 0.578 52.609 52.037 -0.011 0.000 0.735 53 A CB -0.211 18.659 19.000 -0.216 0.000 0.802 53 A HN 0.805 nan 8.150 nan 0.000 0.467 54 Y N -2.360 117.999 120.300 0.099 0.000 2.567 54 Y HA 0.512 5.062 4.550 0.000 0.000 0.333 54 Y C 1.459 177.278 175.900 -0.135 0.000 1.106 54 Y CA -0.142 57.971 58.100 0.021 0.000 1.157 54 Y CB 1.388 39.837 38.460 -0.017 0.000 1.277 54 Y HN 0.234 nan 8.280 nan 0.000 0.490 55 G N -0.594 108.232 108.800 0.043 0.000 2.157 55 G HA2 -0.275 3.685 3.960 0.000 0.000 0.248 55 G HA3 -0.275 3.685 3.960 0.000 0.000 0.248 55 G C -0.669 174.057 174.900 -0.290 0.000 0.979 55 G CA -0.425 44.571 45.100 -0.174 0.000 0.650 55 G HN 0.539 nan 8.290 nan 0.000 0.529 56 W N 0.342 121.674 121.300 0.053 0.000 2.365 56 W HA 0.683 5.343 4.660 0.000 0.000 0.316 56 W C 0.640 177.183 176.519 0.041 0.000 1.164 56 W CA -0.502 56.867 57.345 0.040 0.000 1.204 56 W CB 1.351 30.827 29.460 0.028 0.000 1.213 56 W HN 0.456 nan 8.180 nan 0.000 0.539 57 A N 3.400 126.386 122.820 0.276 0.000 2.981 57 A HA 0.580 4.900 4.320 0.000 0.000 0.280 57 A C 0.364 178.053 177.584 0.176 0.000 1.797 57 A CA 0.516 52.661 52.037 0.180 0.000 1.456 57 A CB -1.014 18.070 19.000 0.139 0.000 1.057 57 A HN 0.800 nan 8.150 nan 0.000 0.602 58 G N 0.035 108.936 108.800 0.167 0.000 2.466 58 G HA2 0.473 4.433 3.960 0.000 0.000 0.291 58 G HA3 0.473 4.433 3.960 0.000 0.000 0.291 58 G C -2.117 172.850 174.900 0.112 0.000 1.460 58 G CA -0.456 44.722 45.100 0.129 0.000 0.791 58 G HN 0.429 nan 8.290 nan 0.000 0.505 59 D N -1.718 118.739 120.400 0.095 0.000 2.780 59 D HA 0.526 5.166 4.640 0.000 0.000 0.242 59 D C 0.192 176.577 176.300 0.141 0.000 1.135 59 D CA -0.364 53.702 54.000 0.109 0.000 0.859 59 D CB 0.875 41.766 40.800 0.151 0.000 1.530 59 D HN 0.674 nan 8.370 nan 0.000 0.493 60 H N 0.572 119.606 119.070 -0.061 0.000 2.690 60 H HA -0.145 4.411 4.556 0.000 0.000 0.309 60 H C -0.329 174.897 175.328 -0.170 0.000 1.138 60 H CA 0.670 56.587 56.048 -0.219 0.000 1.142 60 H CB -1.490 28.125 29.762 -0.245 0.000 1.410 60 H HN 0.087 nan 8.280 nan 0.000 0.409 61 V N 0.666 120.577 119.914 -0.005 0.000 2.572 61 V HA 0.014 4.134 4.120 0.000 0.000 0.291 61 V C 1.042 177.117 176.094 -0.033 0.000 1.039 61 V CA 0.200 62.477 62.300 -0.038 0.000 1.055 61 V CB 1.108 32.862 31.823 -0.116 0.000 0.969 61 V HN 0.360 nan 8.190 nan 0.000 0.482 62 E N 7.120 127.313 120.200 -0.011 0.000 2.115 62 E HA 0.299 4.649 4.350 0.000 0.000 0.282 62 E C -2.377 174.204 176.600 -0.031 0.000 0.987 62 E CA -1.787 54.629 56.400 0.027 0.000 0.797 62 E CB 1.243 31.003 29.700 0.101 0.000 1.086 62 E HN 0.518 nan 8.360 nan 0.000 0.397 63 P HA 0.023 nan 4.420 nan 0.000 0.271 63 P C 0.718 178.006 177.300 -0.019 0.000 1.218 63 P CA 0.376 63.444 63.100 -0.052 0.000 0.780 63 P CB 0.945 32.635 31.700 -0.017 0.000 0.901 64 G N 1.700 110.479 108.800 -0.034 0.000 2.550 64 G HA2 -0.227 3.733 3.960 0.000 0.000 0.277 64 G HA3 -0.227 3.733 3.960 0.000 0.000 0.277 64 G C -0.731 174.143 174.900 -0.044 0.000 1.190 64 G CA 0.038 45.128 45.100 -0.017 0.000 0.971 64 G HN 0.563 nan 8.290 nan 0.000 0.559 65 V N 1.278 121.200 119.914 0.012 0.000 2.370 65 V HA 0.570 4.690 4.120 0.000 0.000 0.279 65 V C 0.453 176.545 176.094 -0.004 0.000 1.029 65 V CA 0.104 62.414 62.300 0.017 0.000 0.870 65 V CB 1.345 33.273 31.823 0.175 0.000 0.984 65 V HN 0.826 nan 8.190 nan 0.000 0.451 66 S N 4.113 119.774 115.700 -0.065 0.000 2.499 66 S HA 0.576 5.046 4.470 0.000 0.000 0.279 66 S C -0.239 174.242 174.600 -0.198 0.000 1.219 66 S CA -0.487 57.637 58.200 -0.128 0.000 1.062 66 S CB 1.484 64.552 63.200 -0.218 0.000 0.978 66 S HN 0.472 nan 8.310 nan 0.000 0.489 67 V N 5.391 125.213 119.914 -0.153 0.000 2.409 67 V HA 0.494 4.614 4.120 0.000 0.000 0.291 67 V C 0.054 176.084 176.094 -0.107 0.000 1.020 67 V CA -0.673 61.566 62.300 -0.101 0.000 0.848 67 V CB 1.193 33.013 31.823 -0.006 0.000 0.990 67 V HN 0.963 nan 8.190 nan 0.000 0.430 68 M N 3.724 123.261 119.600 -0.106 0.000 2.762 68 M HA 0.972 5.452 4.480 0.000 0.000 0.306 68 M C -0.015 176.299 176.300 0.024 0.000 1.223 68 M CA -0.602 54.704 55.300 0.010 0.000 0.896 68 M CB 1.876 34.490 32.600 0.024 0.000 1.684 68 M HN 0.527 nan 8.290 nan 0.000 0.491 69 A N 1.121 123.969 122.820 0.048 0.000 2.407 69 A HA 0.335 4.655 4.320 0.000 0.000 0.248 69 A C 0.805 178.400 177.584 0.019 0.000 1.082 69 A CA -0.497 51.559 52.037 0.031 0.000 0.785 69 A CB 0.215 19.235 19.000 0.033 0.000 1.020 69 A HN 1.020 nan 8.150 nan 0.000 0.489 70 R N 0.171 120.678 120.500 0.013 0.000 2.193 70 R HA -0.083 4.257 4.340 0.000 0.000 0.229 70 R C 0.403 176.708 176.300 0.008 0.000 1.110 70 R CA 1.704 57.809 56.100 0.008 0.000 0.988 70 R CB -0.256 30.048 30.300 0.006 0.000 0.871 70 R HN 0.847 nan 8.270 nan 0.000 0.458 71 R N -2.006 118.500 120.500 0.011 0.000 2.765 71 R HA 0.170 4.510 4.340 0.000 0.000 0.277 71 R C -0.368 175.939 176.300 0.011 0.000 1.028 71 R CA -0.866 55.239 56.100 0.009 0.000 0.860 71 R CB 0.619 30.923 30.300 0.006 0.000 1.270 71 R HN -0.285 nan 8.270 nan 0.000 0.484 72 K N 0.557 120.962 120.400 0.008 0.000 2.103 72 K HA -0.192 4.128 4.320 0.000 0.000 0.207 72 K C 0.657 177.262 176.600 0.008 0.000 1.048 72 K CA 2.361 58.653 56.287 0.007 0.000 0.930 72 K CB 0.047 32.549 32.500 0.003 0.000 0.716 72 K HN 0.569 nan 8.250 nan 0.000 0.444 73 E N 0.712 120.916 120.200 0.008 0.000 2.204 73 E HA -0.143 4.207 4.350 0.000 0.000 0.195 73 E C 0.988 177.594 176.600 0.011 0.000 0.990 73 E CA 1.153 57.558 56.400 0.008 0.000 0.821 73 E CB 0.080 29.784 29.700 0.007 0.000 0.750 73 E HN 0.432 nan 8.360 nan 0.000 0.477 74 E N 0.153 120.361 120.200 0.013 0.000 2.479 74 E HA 0.005 4.355 4.350 0.000 0.000 0.193 74 E C 1.133 177.746 176.600 0.021 0.000 1.049 74 E CA -0.058 56.352 56.400 0.016 0.000 0.870 74 E CB 0.198 29.907 29.700 0.016 0.000 0.944 74 E HN 0.348 nan 8.360 nan 0.000 0.492 75 E N 0.722 120.934 120.200 0.020 0.000 2.046 75 E HA -0.136 4.214 4.350 0.000 0.000 0.190 75 E C 1.931 178.546 176.600 0.024 0.000 0.982 75 E CA 0.749 57.163 56.400 0.023 0.000 0.800 75 E CB 0.070 29.780 29.700 0.017 0.000 0.756 75 E HN 0.271 nan 8.360 nan 0.000 0.449 76 I N 1.581 122.162 120.570 0.019 0.000 2.179 76 I HA -0.190 3.980 4.170 0.000 0.000 0.242 76 I C -0.689 175.443 176.117 0.024 0.000 1.088 76 I CA 0.980 62.292 61.300 0.020 0.000 1.357 76 I CB -1.093 36.916 38.000 0.015 0.000 1.051 76 I HN 0.122 nan 8.210 nan 0.000 0.409 77 P HA -0.155 nan 4.420 nan 0.000 0.217 77 P C 1.922 179.242 177.300 0.034 0.000 1.151 77 P CA 1.095 64.212 63.100 0.028 0.000 0.828 77 P CB -0.051 31.664 31.700 0.026 0.000 0.788 78 L N -0.674 120.570 121.223 0.036 0.000 2.013 78 L HA -0.160 4.180 4.340 0.000 0.000 0.212 78 L C 2.319 179.218 176.870 0.049 0.000 1.073 78 L CA 2.280 57.146 54.840 0.043 0.000 0.753 78 L CB -1.245 40.841 42.059 0.046 0.000 0.890 78 L HN -0.149 nan 8.230 nan 0.000 0.432 79 M N -1.826 117.801 119.600 0.046 0.000 2.334 79 M HA -0.025 4.455 4.480 0.000 0.000 0.266 79 M C 2.083 178.409 176.300 0.043 0.000 1.082 79 M CA 1.389 56.719 55.300 0.050 0.000 1.141 79 M CB -1.296 31.330 32.600 0.044 0.000 1.380 79 M HN 0.271 nan 8.290 nan 0.000 0.440 80 T N 1.051 115.626 114.554 0.035 0.000 2.852 80 T HA 0.089 4.439 4.350 0.000 0.000 0.256 80 T C 2.001 176.718 174.700 0.029 0.000 1.038 80 T CA 0.878 62.995 62.100 0.028 0.000 1.141 80 T CB -0.064 68.818 68.868 0.024 0.000 0.869 80 T HN 0.272 nan 8.240 nan 0.000 0.439 81 L N 0.847 122.091 121.223 0.036 0.000 2.270 81 L HA 0.152 4.493 4.340 0.000 0.000 0.210 81 L C 0.913 177.814 176.870 0.052 0.000 1.104 81 L CA 0.173 55.038 54.840 0.043 0.000 0.804 81 L CB -0.308 41.781 42.059 0.050 0.000 0.937 81 L HN 0.059 nan 8.230 nan 0.000 0.450 82 S N -0.101 115.632 115.700 0.054 0.000 2.516 82 S HA 0.154 4.624 4.470 0.000 0.000 0.282 82 S C -0.108 174.526 174.600 0.055 0.000 1.286 82 S CA -0.424 57.814 58.200 0.063 0.000 1.066 82 S CB 0.481 63.719 63.200 0.064 0.000 0.884 82 S HN 0.196 nan 8.310 nan 0.000 0.491 83 C N 3.731 123.067 119.300 0.061 0.000 2.493 83 C HA 0.500 4.960 4.460 0.000 0.000 0.326 83 C C 0.638 175.663 174.990 0.057 0.000 1.200 83 C CA -1.082 57.959 59.018 0.038 0.000 1.739 83 C CB 0.345 28.083 27.740 -0.004 0.000 2.300 83 C HN 0.782 nan 8.230 nan 0.000 0.500 84 I N 2.797 123.393 120.570 0.044 0.000 2.741 84 I HA 0.305 4.475 4.170 0.000 0.000 0.288 84 I C 1.407 177.562 176.117 0.064 0.000 1.192 84 I CA 1.927 63.260 61.300 0.055 0.000 1.426 84 I CB -0.009 38.014 38.000 0.040 0.000 1.367 84 I HN 1.106 nan 8.210 nan 0.000 0.563 85 G N 4.348 113.210 108.800 0.103 0.000 2.232 85 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 85 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 85 G C 0.240 175.314 174.900 0.290 0.000 0.996 85 G CA -0.292 44.889 45.100 0.135 0.000 0.626 85 G HN 0.669 nan 8.290 nan 0.000 0.509 86 N N 1.417 120.258 118.700 0.235 0.000 2.407 86 N HA 0.328 5.068 4.740 0.000 0.000 0.250 86 N C 0.260 175.912 175.510 0.236 0.000 1.236 86 N CA 0.252 53.451 53.050 0.250 0.000 0.879 86 N CB 0.495 39.091 38.487 0.182 0.000 1.088 86 N HN 0.534 nan 8.380 nan 0.000 0.450 87 E N 1.569 121.873 120.200 0.174 0.000 2.384 87 E HA 0.096 4.446 4.350 0.000 0.000 0.266 87 E C -1.156 175.408 176.600 -0.060 0.000 1.012 87 E CA -0.231 56.153 56.400 -0.028 0.000 0.901 87 E CB 0.603 30.292 29.700 -0.018 0.000 0.967 87 E HN 0.149 nan 8.360 nan 0.000 0.435 88 V N 5.702 125.520 119.914 -0.160 0.000 2.709 88 V HA 0.417 4.537 4.120 0.000 0.000 0.308 88 V C -0.547 175.542 176.094 -0.009 0.000 1.062 88 V CA -0.778 61.478 62.300 -0.074 0.000 0.901 88 V CB 1.599 33.347 31.823 -0.126 0.000 1.003 88 V HN 0.539 nan 8.190 nan 0.000 0.425 89 I N 3.780 124.380 120.570 0.050 0.000 2.465 89 I HA 0.460 4.631 4.170 0.000 0.000 0.291 89 I C -0.122 176.044 176.117 0.081 0.000 1.014 89 I CA -0.679 60.662 61.300 0.069 0.000 1.093 89 I CB 2.052 40.060 38.000 0.014 0.000 1.267 89 I HN 0.293 nan 8.210 nan 0.000 0.431 90 V N 6.495 126.443 119.914 0.056 0.000 2.572 90 V HA 0.146 4.266 4.120 0.000 0.000 0.291 90 V C 0.875 176.949 176.094 -0.032 0.000 1.039 90 V CA 0.078 62.361 62.300 -0.029 0.000 1.055 90 V CB 0.983 32.703 31.823 -0.171 0.000 0.969 90 V HN 0.693 nan 8.190 nan 0.000 0.482 91 M N 3.513 123.097 119.600 -0.026 0.000 2.347 91 M HA 0.236 4.716 4.480 0.000 0.000 0.302 91 M C 0.352 176.635 176.300 -0.029 0.000 1.051 91 M CA 0.232 55.518 55.300 -0.023 0.000 0.988 91 M CB 0.337 32.931 32.600 -0.011 0.000 1.475 91 M HN 0.846 nan 8.290 nan 0.000 0.530 92 S N -1.473 114.203 115.700 -0.040 0.000 2.625 92 S HA 0.880 5.350 4.470 0.000 0.000 0.271 92 S C 0.077 174.645 174.600 -0.053 0.000 1.161 92 S CA -0.022 58.154 58.200 -0.039 0.000 0.820 92 S CB 1.989 65.170 63.200 -0.031 0.000 1.137 92 S HN 0.592 nan 8.310 nan 0.000 0.470 93 G N 1.038 109.810 108.800 -0.046 0.000 2.725 93 G HA2 -0.115 3.845 3.960 0.000 0.000 0.220 93 G HA3 -0.115 3.845 3.960 0.000 0.000 0.220 93 G C -0.247 174.620 174.900 -0.056 0.000 1.357 93 G CA 0.194 45.264 45.100 -0.051 0.000 0.866 93 G HN 0.770 nan 8.290 nan 0.000 0.548 94 D N 0.272 120.637 120.400 -0.057 0.000 2.312 94 D HA 0.147 4.787 4.640 0.000 0.000 0.211 94 D C 2.217 178.475 176.300 -0.071 0.000 0.964 94 D CA 1.437 55.404 54.000 -0.055 0.000 0.877 94 D CB -0.124 40.648 40.800 -0.046 0.000 0.924 94 D HN 0.904 nan 8.370 nan 0.000 0.515 95 A N 0.558 123.317 122.820 -0.102 0.000 2.423 95 A HA 0.040 4.360 4.320 0.000 0.000 0.246 95 A C 0.956 178.467 177.584 -0.122 0.000 1.278 95 A CA -0.372 51.585 52.037 -0.133 0.000 0.903 95 A CB -0.207 18.662 19.000 -0.218 0.000 0.997 95 A HN -0.018 nan 8.150 nan 0.000 0.510 96 K N 0.231 120.577 120.400 -0.089 0.000 2.530 96 K HA 0.211 4.531 4.320 0.000 0.000 0.280 96 K C 1.236 177.802 176.600 -0.057 0.000 1.004 96 K CA 1.283 57.528 56.287 -0.069 0.000 1.071 96 K CB -0.163 32.307 32.500 -0.049 0.000 0.876 96 K HN 0.819 nan 8.250 nan 0.000 0.487 97 G N 2.134 110.906 108.800 -0.047 0.000 2.241 97 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 97 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 97 G C -0.034 174.849 174.900 -0.028 0.000 0.998 97 G CA 0.184 45.265 45.100 -0.032 0.000 0.621 97 G HN 0.665 nan 8.290 nan 0.000 0.519 98 S N 0.912 116.581 115.700 -0.051 0.000 2.568 98 S HA 0.543 5.013 4.470 0.000 0.000 0.282 98 S C 0.597 175.237 174.600 0.067 0.000 1.338 98 S CA 0.110 58.293 58.200 -0.029 0.000 1.045 98 S CB 0.910 64.032 63.200 -0.130 0.000 0.873 98 S HN 0.550 nan 8.310 nan 0.000 0.516 99 R N 0.646 121.205 120.500 0.099 0.000 2.562 99 R HA 0.686 5.026 4.340 0.000 0.000 0.298 99 R C 0.383 176.681 176.300 -0.003 0.000 0.961 99 R CA -0.531 55.590 56.100 0.036 0.000 0.881 99 R CB 1.976 32.211 30.300 -0.109 0.000 1.159 99 R HN 0.738 nan 8.270 nan 0.000 0.450 100 G N 1.258 109.879 108.800 -0.298 0.000 3.021 100 G HA2 0.697 4.657 3.960 0.000 0.000 0.290 100 G HA3 0.697 4.657 3.960 0.000 0.000 0.290 100 G C -1.627 172.774 174.900 -0.832 0.000 1.291 100 G CA -0.415 44.281 45.100 -0.673 0.000 0.834 100 G HN 0.300 nan 8.290 nan 0.000 0.564 101 F N -0.781 119.035 119.950 -0.223 0.000 2.591 101 F HA 0.486 5.013 4.527 0.000 0.000 0.309 101 F C 0.087 175.832 175.800 -0.092 0.000 1.098 101 F CA -0.787 57.163 58.000 -0.084 0.000 0.937 101 F CB 2.396 41.394 39.000 -0.003 0.000 1.250 101 F HN 0.243 nan 8.300 nan 0.000 0.447 102 V N 1.930 121.944 119.914 0.167 0.000 2.508 102 V HA 0.144 4.264 4.120 0.000 0.000 0.281 102 V C 0.888 177.046 176.094 0.107 0.000 1.041 102 V CA 0.641 62.997 62.300 0.094 0.000 1.016 102 V CB 0.971 32.847 31.823 0.089 0.000 0.984 102 V HN 1.027 nan 8.190 nan 0.000 0.478 103 T N 1.020 115.622 114.554 0.080 0.000 3.015 103 T HA 0.476 4.826 4.350 0.000 0.000 0.250 103 T C 0.705 175.437 174.700 0.055 0.000 1.057 103 T CA 0.499 62.636 62.100 0.061 0.000 1.066 103 T CB 0.577 69.478 68.868 0.056 0.000 0.959 103 T HN 1.065 nan 8.240 nan 0.000 0.488 104 G N 0.705 109.547 108.800 0.069 0.000 2.428 104 G HA2 0.537 4.497 3.960 0.000 0.000 0.304 104 G HA3 0.537 4.497 3.960 0.000 0.000 0.304 104 G C -2.290 172.673 174.900 0.106 0.000 1.303 104 G CA -0.809 44.338 45.100 0.077 0.000 0.825 104 G HN 0.572 nan 8.290 nan 0.000 0.484 105 K N -0.848 119.632 120.400 0.133 0.000 2.568 105 K HA 0.622 4.942 4.320 0.000 0.000 0.273 105 K C -1.990 174.759 176.600 0.249 0.000 0.951 105 K CA -1.021 55.369 56.287 0.172 0.000 0.854 105 K CB 2.356 34.933 32.500 0.127 0.000 1.424 105 K HN 0.760 nan 8.250 nan 0.000 0.427 106 H N 0.649 119.798 119.070 0.132 0.000 3.013 106 H HA 0.333 4.889 4.556 0.000 0.000 0.326 106 H C -0.688 174.681 175.328 0.067 0.000 0.973 106 H CA -0.772 55.360 56.048 0.140 0.000 1.369 106 H CB 1.637 31.484 29.762 0.141 0.000 1.598 106 H HN 0.920 nan 8.280 nan 0.000 0.518 107 G N 1.813 110.702 108.800 0.148 0.000 2.572 107 G HA2 0.440 4.400 3.960 0.000 0.000 0.261 107 G HA3 0.440 4.400 3.960 0.000 0.000 0.261 107 G C 0.711 175.503 174.900 -0.180 0.000 1.197 107 G CA 0.393 45.486 45.100 -0.011 0.000 0.870 107 G HN 1.038 nan 8.290 nan 0.000 0.548 108 G N -0.796 107.914 108.800 -0.150 0.000 4.492 108 G HA2 -0.224 3.736 3.960 0.000 0.000 0.265 108 G HA3 -0.224 3.736 3.960 0.000 0.000 0.265 108 G C 1.605 176.361 174.900 -0.239 0.000 1.702 108 G CA 1.312 46.307 45.100 -0.175 0.000 1.266 108 G HN 1.942 nan 8.290 nan 0.000 0.643 109 V N -1.070 118.595 119.914 -0.416 0.000 2.759 109 V HA 0.177 4.297 4.120 0.000 0.000 0.256 109 V C 1.028 176.901 176.094 -0.368 0.000 1.080 109 V CA 1.825 63.857 62.300 -0.446 0.000 1.101 109 V CB -0.976 30.408 31.823 -0.732 0.000 0.698 109 V HN 1.334 nan 8.190 nan 0.000 0.477 110 N N 1.014 119.528 118.700 -0.309 0.000 2.663 110 N HA -0.179 4.561 4.740 0.000 0.000 0.263 110 N C -0.355 175.206 175.510 0.085 0.000 1.109 110 N CA 1.107 54.104 53.050 -0.089 0.000 0.701 110 N CB -2.117 36.355 38.487 -0.026 0.000 0.879 110 N HN 0.909 nan 8.380 nan 0.000 0.550 111 H N -1.239 117.828 119.070 -0.005 0.000 2.492 111 H HA 0.573 5.129 4.556 0.000 0.000 0.345 111 H C 0.024 175.395 175.328 0.071 0.000 1.136 111 H CA -1.107 54.962 56.048 0.035 0.000 1.202 111 H CB 1.621 31.412 29.762 0.048 0.000 1.524 111 H HN -0.066 nan 8.280 nan 0.000 0.506 112 V N 4.867 124.886 119.914 0.175 0.000 2.472 112 V HA 0.194 4.314 4.120 0.000 0.000 0.290 112 V C -0.024 176.128 176.094 0.097 0.000 1.037 112 V CA -0.641 61.732 62.300 0.122 0.000 0.908 112 V CB 1.331 33.203 31.823 0.083 0.000 0.985 112 V HN 0.479 nan 8.190 nan 0.000 0.454 113 L N 5.356 126.637 121.223 0.097 0.000 2.307 113 L HA 0.738 5.078 4.340 0.000 0.000 0.284 113 L C -0.718 176.175 176.870 0.037 0.000 1.023 113 L CA -0.684 54.200 54.840 0.073 0.000 0.810 113 L CB 1.712 43.829 42.059 0.096 0.000 1.231 113 L HN 0.334 nan 8.230 nan 0.000 0.423 114 V N 0.936 120.848 119.914 -0.004 0.000 2.789 114 V HA 0.296 4.416 4.120 0.000 0.000 0.311 114 V C -0.923 175.095 176.094 -0.126 0.000 1.073 114 V CA -0.741 61.498 62.300 -0.103 0.000 0.921 114 V CB 2.074 33.752 31.823 -0.242 0.000 1.009 114 V HN 0.698 nan 8.190 nan 0.000 0.426 115 H N 3.476 122.413 119.070 -0.222 0.000 2.519 115 H HA 0.688 5.244 4.556 0.000 0.000 0.316 115 H C -1.390 173.748 175.328 -0.316 0.000 1.065 115 H CA -0.281 55.686 56.048 -0.135 0.000 1.264 115 H CB 0.704 30.474 29.762 0.013 0.000 1.413 115 H HN 0.428 nan 8.280 nan 0.000 0.465 116 F N 1.958 121.617 119.950 -0.484 0.000 2.575 116 F HA 0.296 4.823 4.527 0.000 0.000 0.330 116 F C 0.507 175.969 175.800 -0.565 0.000 1.056 116 F CA -1.095 56.682 58.000 -0.372 0.000 0.964 116 F CB 1.113 39.993 39.000 -0.200 0.000 1.258 116 F HN 0.465 nan 8.300 nan 0.000 0.484 117 E N 0.805 120.989 120.200 -0.027 0.000 2.408 117 E HA -0.028 4.322 4.350 0.000 0.000 0.259 117 E C 1.051 177.661 176.600 0.016 0.000 1.110 117 E CA 0.138 56.546 56.400 0.015 0.000 0.929 117 E CB 0.578 30.339 29.700 0.101 0.000 0.971 117 E HN 0.714 nan 8.360 nan 0.000 0.438 118 E N 1.537 121.763 120.200 0.043 0.000 2.118 118 E HA -0.241 4.109 4.350 0.000 0.000 0.195 118 E C 0.872 177.498 176.600 0.044 0.000 0.992 118 E CA 1.340 57.770 56.400 0.051 0.000 0.804 118 E CB 0.278 30.021 29.700 0.072 0.000 0.741 118 E HN 0.390 nan 8.360 nan 0.000 0.458 119 E N -0.047 120.174 120.200 0.035 0.000 2.110 119 E HA -0.161 4.189 4.350 0.000 0.000 0.193 119 E C 2.089 178.689 176.600 -0.000 0.000 0.988 119 E CA 1.097 57.509 56.400 0.020 0.000 0.804 119 E CB -0.166 29.544 29.700 0.017 0.000 0.745 119 E HN 0.104 nan 8.360 nan 0.000 0.458 120 V N 1.054 120.957 119.914 -0.018 0.000 2.343 120 V HA -0.252 3.868 4.120 0.000 0.000 0.247 120 V C 2.178 178.220 176.094 -0.086 0.000 1.051 120 V CA 1.502 63.752 62.300 -0.084 0.000 1.036 120 V CB -0.521 31.216 31.823 -0.143 0.000 0.654 120 V HN 0.276 nan 8.190 nan 0.000 0.451 121 L N 0.543 121.753 121.223 -0.021 0.000 2.079 121 L HA -0.133 4.207 4.340 0.000 0.000 0.210 121 L C 2.589 179.532 176.870 0.123 0.000 1.081 121 L CA 1.768 56.622 54.840 0.023 0.000 0.752 121 L CB -1.157 40.955 42.059 0.089 0.000 0.896 121 L HN 0.487 nan 8.230 nan 0.000 0.433 122 G N -0.206 108.658 108.800 0.106 0.000 2.471 122 G HA2 -0.177 3.784 3.960 0.000 0.000 0.219 122 G HA3 -0.177 3.784 3.960 0.000 0.000 0.219 122 G C 1.626 176.546 174.900 0.033 0.000 1.125 122 G CA 0.259 45.409 45.100 0.083 0.000 0.775 122 G HN 0.345 nan 8.290 nan 0.000 0.548 123 K N -0.428 119.967 120.400 -0.007 0.000 2.379 123 K HA 0.244 4.564 4.320 0.000 0.000 0.194 123 K C 0.616 177.186 176.600 -0.051 0.000 1.031 123 K CA -0.206 56.059 56.287 -0.036 0.000 1.037 123 K CB 0.251 32.715 32.500 -0.060 0.000 0.824 123 K HN 0.260 nan 8.250 nan 0.000 0.516 124 L N 1.158 122.345 121.223 -0.059 0.000 2.453 124 L HA 0.241 4.581 4.340 0.000 0.000 0.261 124 L C -0.137 176.711 176.870 -0.037 0.000 1.179 124 L CA -0.509 54.275 54.840 -0.092 0.000 0.813 124 L CB 0.499 42.467 42.059 -0.151 0.000 1.110 124 L HN 0.014 nan 8.230 nan 0.000 0.466 125 M N 1.250 120.820 119.600 -0.051 0.000 2.433 125 M HA 0.395 4.875 4.480 0.000 0.000 0.290 125 M C -1.095 175.182 176.300 -0.039 0.000 1.173 125 M CA -0.484 54.800 55.300 -0.027 0.000 0.905 125 M CB 1.845 34.431 32.600 -0.023 0.000 1.692 125 M HN 0.112 nan 8.290 nan 0.000 0.462 126 V N 5.040 124.936 119.914 -0.030 0.000 2.694 126 V HA 0.383 4.503 4.120 0.000 0.000 0.306 126 V C 1.348 177.422 176.094 -0.033 0.000 1.054 126 V CA 1.889 64.167 62.300 -0.038 0.000 1.161 126 V CB 0.171 31.977 31.823 -0.029 0.000 0.916 126 V HN 1.217 nan 8.190 nan 0.000 0.490 127 G N 3.559 112.337 108.800 -0.037 0.000 2.234 127 G HA2 -0.197 3.763 3.960 0.000 0.000 0.235 127 G HA3 -0.197 3.763 3.960 0.000 0.000 0.235 127 G C -0.022 174.860 174.900 -0.031 0.000 0.997 127 G CA 0.052 45.134 45.100 -0.030 0.000 0.623 127 G HN 0.691 nan 8.290 nan 0.000 0.514 128 D N 1.581 121.958 120.400 -0.039 0.000 2.449 128 D HA 0.369 5.009 4.640 0.000 0.000 0.236 128 D C 0.858 177.138 176.300 -0.033 0.000 1.149 128 D CA 0.461 54.435 54.000 -0.043 0.000 0.878 128 D CB 0.564 41.325 40.800 -0.066 0.000 1.198 128 D HN 0.409 nan 8.370 nan 0.000 0.446 129 K N 1.736 122.119 120.400 -0.028 0.000 2.249 129 K HA 0.343 4.663 4.320 0.000 0.000 0.280 129 K C -0.198 176.399 176.600 -0.004 0.000 1.033 129 K CA -0.397 55.882 56.287 -0.014 0.000 0.946 129 K CB 1.167 33.659 32.500 -0.013 0.000 1.005 129 K HN 0.277 nan 8.250 nan 0.000 0.469 130 I N 3.941 124.518 120.570 0.012 0.000 2.498 130 I HA 0.238 4.409 4.170 0.000 0.000 0.290 130 I C -0.863 175.273 176.117 0.033 0.000 1.032 130 I CA -0.960 60.363 61.300 0.038 0.000 1.073 130 I CB 1.539 39.575 38.000 0.061 0.000 1.251 130 I HN 0.459 nan 8.210 nan 0.000 0.426 131 L N 7.988 129.232 121.223 0.036 0.000 2.298 131 L HA 0.597 4.938 4.340 0.000 0.000 0.284 131 L C -0.855 176.033 176.870 0.031 0.000 1.013 131 L CA 0.014 54.870 54.840 0.027 0.000 0.824 131 L CB 0.998 43.066 42.059 0.015 0.000 1.221 131 L HN 0.383 nan 8.230 nan 0.000 0.418 132 I N 4.978 125.567 120.570 0.033 0.000 2.336 132 I HA 0.316 4.486 4.170 0.000 0.000 0.292 132 I C 0.111 176.254 176.117 0.042 0.000 0.991 132 I CA -0.435 60.887 61.300 0.037 0.000 1.227 132 I CB 1.104 39.132 38.000 0.047 0.000 1.366 132 I HN 0.497 nan 8.210 nan 0.000 0.466 133 K N 6.266 126.693 120.400 0.045 0.000 2.184 133 K HA 0.481 4.801 4.320 0.000 0.000 0.259 133 K C -0.192 176.475 176.600 0.112 0.000 1.119 133 K CA -0.358 55.959 56.287 0.049 0.000 0.991 133 K CB 0.743 33.251 32.500 0.014 0.000 1.522 133 K HN 0.690 nan 8.250 nan 0.000 0.405 134 A N 2.691 125.581 122.820 0.117 0.000 2.409 134 A HA 0.350 4.670 4.320 0.000 0.000 0.262 134 A C -1.200 176.549 177.584 0.274 0.000 1.113 134 A CA -0.104 52.028 52.037 0.159 0.000 0.790 134 A CB 0.073 19.137 19.000 0.106 0.000 1.046 134 A HN 0.763 nan 8.150 nan 0.000 0.496 135 W N 1.458 122.768 121.300 0.016 0.000 4.020 135 W HA 0.500 5.160 4.660 0.000 0.000 0.293 135 W C 0.260 176.780 176.519 0.001 0.000 1.236 135 W CA 0.046 57.396 57.345 0.009 0.000 1.265 135 W CB 0.906 30.376 29.460 0.016 0.000 1.248 135 W HN 1.553 nan 8.180 nan 0.000 0.501 136 G N 2.838 111.468 108.800 -0.284 0.000 3.211 136 G HA2 -0.115 3.845 3.960 0.000 0.000 0.202 136 G HA3 -0.115 3.845 3.960 0.000 0.000 0.202 136 G C -0.073 174.689 174.900 -0.231 0.000 1.035 136 G CA -0.608 44.253 45.100 -0.399 0.000 0.846 136 G HN 0.320 nan 8.290 nan 0.000 0.464 137 Q N 0.655 120.389 119.800 -0.110 0.000 2.332 137 Q HA 0.464 4.804 4.340 0.000 0.000 0.263 137 Q C 1.300 177.259 176.000 -0.069 0.000 0.979 137 Q CA 1.132 56.888 55.803 -0.079 0.000 0.885 137 Q CB 1.105 29.824 28.738 -0.030 0.000 1.218 137 Q HN 1.482 nan 8.270 nan 0.000 0.405 138 G N 1.252 110.008 108.800 -0.074 0.000 2.213 138 G HA2 -0.279 3.681 3.960 0.000 0.000 0.236 138 G HA3 -0.279 3.681 3.960 0.000 0.000 0.236 138 G C -0.056 174.787 174.900 -0.096 0.000 0.991 138 G CA 0.090 45.153 45.100 -0.062 0.000 0.629 138 G HN 0.489 nan 8.290 nan 0.000 0.517 139 L N 1.510 122.637 121.223 -0.160 0.000 2.540 139 L HA 0.524 4.864 4.340 0.000 0.000 0.276 139 L C 0.382 177.147 176.870 -0.174 0.000 1.212 139 L CA 0.720 55.435 54.840 -0.207 0.000 0.893 139 L CB 0.305 42.165 42.059 -0.331 0.000 1.138 139 L HN 0.249 nan 8.230 nan 0.000 0.491 140 K N 5.734 126.053 120.400 -0.135 0.000 2.378 140 K HA 0.473 4.793 4.320 0.000 0.000 0.252 140 K C -1.263 175.293 176.600 -0.074 0.000 0.931 140 K CA -0.770 55.462 56.287 -0.093 0.000 0.794 140 K CB 1.683 34.153 32.500 -0.050 0.000 1.181 140 K HN 0.532 nan 8.250 nan 0.000 0.425 141 L N 5.327 126.527 121.223 -0.037 0.000 2.295 141 L HA 0.190 4.530 4.340 0.000 0.000 0.288 141 L C 1.183 178.082 176.870 0.048 0.000 1.079 141 L CA -0.221 54.649 54.840 0.050 0.000 0.830 141 L CB 0.204 42.348 42.059 0.143 0.000 1.200 141 L HN 0.601 nan 8.230 nan 0.000 0.438 142 L N 1.935 123.172 121.223 0.023 0.000 2.217 142 L HA -0.098 4.242 4.340 0.000 0.000 0.211 142 L C 1.355 178.193 176.870 -0.053 0.000 1.107 142 L CA 0.844 55.678 54.840 -0.010 0.000 0.783 142 L CB -0.127 41.928 42.059 -0.006 0.000 0.919 142 L HN 0.668 nan 8.230 nan 0.000 0.442 143 D N -1.635 118.701 120.400 -0.106 0.000 2.340 143 D HA -0.000 4.640 4.640 0.000 0.000 0.220 143 D C 0.550 176.495 176.300 -0.593 0.000 1.039 143 D CA 0.689 54.497 54.000 -0.320 0.000 0.866 143 D CB 0.202 40.767 40.800 -0.392 0.000 0.913 143 D HN 0.399 nan 8.370 nan 0.000 0.523 144 H N 0.372 119.446 119.070 0.007 0.000 2.386 144 H HA 0.153 4.710 4.556 0.000 0.000 0.232 144 H C -1.599 173.725 175.328 -0.007 0.000 1.416 144 H CA -1.222 54.828 56.048 0.003 0.000 1.285 144 H CB 1.249 31.018 29.762 0.010 0.000 1.625 144 H HN 0.025 nan 8.280 nan 0.000 0.521 145 P HA -0.138 nan 4.420 nan 0.000 0.221 145 P C 0.636 177.953 177.300 0.029 0.000 1.145 145 P CA 1.085 64.200 63.100 0.024 0.000 0.795 145 P CB 0.544 32.246 31.700 0.004 0.000 0.775 146 D N -0.614 119.810 120.400 0.042 0.000 2.349 146 D HA 0.080 4.720 4.640 0.000 0.000 0.214 146 D C 0.230 176.539 176.300 0.015 0.000 1.063 146 D CA 0.206 54.222 54.000 0.026 0.000 0.847 146 D CB 0.707 41.523 40.800 0.026 0.000 0.933 146 D HN 0.081 nan 8.370 nan 0.000 0.513 147 V N 2.521 122.453 119.914 0.029 0.000 2.350 147 V HA 0.151 4.272 4.120 0.000 0.000 0.276 147 V C 0.255 176.332 176.094 -0.029 0.000 1.028 147 V CA -0.710 61.590 62.300 -0.000 0.000 0.860 147 V CB 1.553 33.381 31.823 0.008 0.000 0.990 147 V HN -0.179 nan 8.190 nan 0.000 0.453 148 K N 4.284 124.645 120.400 -0.066 0.000 2.156 148 K HA 0.620 4.940 4.320 0.000 0.000 0.271 148 K C -0.290 176.241 176.600 -0.114 0.000 0.995 148 K CA -0.394 55.831 56.287 -0.104 0.000 0.890 148 K CB 2.020 34.426 32.500 -0.156 0.000 1.073 148 K HN 0.586 nan 8.250 nan 0.000 0.454 149 V N 0.008 119.829 119.914 -0.155 0.000 2.881 149 V HA 0.824 4.944 4.120 0.000 0.000 0.316 149 V C -0.259 175.717 176.094 -0.197 0.000 1.070 149 V CA -1.021 61.157 62.300 -0.203 0.000 0.976 149 V CB 1.565 33.155 31.823 -0.387 0.000 1.038 149 V HN 0.912 nan 8.190 nan 0.000 0.446 150 M N 0.810 120.305 119.600 -0.175 0.000 2.790 150 M HA 0.608 5.088 4.480 0.000 0.000 0.272 150 M C -0.387 175.851 176.300 -0.104 0.000 1.168 150 M CA -0.654 54.565 55.300 -0.136 0.000 0.829 150 M CB 1.780 34.318 32.600 -0.104 0.000 1.675 150 M HN 0.611 nan 8.290 nan 0.000 0.505 151 N N -0.227 118.425 118.700 -0.079 0.000 2.753 151 N HA -0.166 4.575 4.740 0.000 0.000 0.251 151 N C -1.104 174.383 175.510 -0.038 0.000 1.097 151 N CA 1.441 54.468 53.050 -0.039 0.000 0.786 151 N CB -1.210 37.271 38.487 -0.009 0.000 1.137 151 N HN 0.774 nan 8.380 nan 0.000 0.566 152 I N 0.354 120.871 120.570 -0.088 0.000 2.534 152 I HA 0.193 4.363 4.170 0.000 0.000 0.288 152 I C -0.455 175.571 176.117 -0.152 0.000 1.077 152 I CA -0.879 60.375 61.300 -0.076 0.000 1.051 152 I CB 1.552 39.531 38.000 -0.034 0.000 1.234 152 I HN -0.021 nan 8.210 nan 0.000 0.425 153 D N 8.810 129.152 120.400 -0.096 0.000 2.487 153 D HA 0.042 4.682 4.640 0.000 0.000 0.243 153 D C -1.823 174.325 176.300 -0.254 0.000 1.154 153 D CA -0.853 53.052 54.000 -0.158 0.000 0.876 153 D CB 1.804 42.627 40.800 0.039 0.000 1.161 153 D HN 0.327 nan 8.370 nan 0.000 0.478 154 P HA -0.087 nan 4.420 nan 0.000 0.220 154 P C 0.601 177.811 177.300 -0.149 0.000 1.148 154 P CA 0.703 63.553 63.100 -0.418 0.000 0.803 154 P CB 0.362 31.637 31.700 -0.708 0.000 0.782 155 D N -0.943 119.417 120.400 -0.066 0.000 2.123 155 D HA -0.100 4.540 4.640 0.000 0.000 0.200 155 D C 1.834 178.111 176.300 -0.038 0.000 0.976 155 D CA 0.793 54.816 54.000 0.038 0.000 0.831 155 D CB -0.814 40.094 40.800 0.180 0.000 0.974 155 D HN 0.047 nan 8.370 nan 0.000 0.469 156 L N 0.216 121.422 121.223 -0.028 0.000 2.046 156 L HA -0.099 4.241 4.340 0.000 0.000 0.208 156 L C 2.061 178.855 176.870 -0.126 0.000 1.077 156 L CA 1.316 56.103 54.840 -0.088 0.000 0.747 156 L CB -0.824 41.205 42.059 -0.049 0.000 0.896 156 L HN -0.069 nan 8.230 nan 0.000 0.432 157 F N 0.987 120.808 119.950 -0.216 0.000 2.120 157 F HA -0.256 4.271 4.527 0.000 0.000 0.300 157 F C 2.274 177.916 175.800 -0.263 0.000 1.095 157 F CA 2.130 59.999 58.000 -0.217 0.000 1.249 157 F CB -0.277 38.603 39.000 -0.201 0.000 0.995 157 F HN 0.278 nan 8.300 nan 0.000 0.480 158 E N -0.369 119.651 120.200 -0.300 0.000 2.418 158 E HA -0.146 4.204 4.350 0.000 0.000 0.197 158 E C 1.401 177.690 176.600 -0.518 0.000 1.026 158 E CA 0.734 56.771 56.400 -0.605 0.000 0.862 158 E CB -0.069 29.162 29.700 -0.781 0.000 0.799 158 E HN 0.488 nan 8.360 nan 0.000 0.518 159 K N 0.047 120.180 120.400 -0.445 0.000 2.358 159 K HA 0.175 4.495 4.320 0.000 0.000 0.200 159 K C 1.214 177.359 176.600 -0.757 0.000 1.030 159 K CA -0.089 55.903 56.287 -0.491 0.000 1.097 159 K CB 0.575 32.771 32.500 -0.507 0.000 0.862 159 K HN 0.065 nan 8.250 nan 0.000 0.534 160 L N 0.195 121.045 121.223 -0.622 0.000 2.599 160 L HA 0.080 4.420 4.340 0.000 0.000 0.230 160 L C 1.065 177.763 176.870 -0.286 0.000 1.141 160 L CA 0.550 55.080 54.840 -0.516 0.000 0.877 160 L CB -0.259 41.569 42.059 -0.384 0.000 1.009 160 L HN 0.472 nan 8.230 nan 0.000 0.447 161 G N 0.830 109.486 108.800 -0.240 0.000 2.143 161 G HA2 -0.284 3.676 3.960 0.000 0.000 0.249 161 G HA3 -0.284 3.676 3.960 0.000 0.000 0.249 161 G C 0.245 175.072 174.900 -0.121 0.000 0.981 161 G CA -0.251 44.776 45.100 -0.122 0.000 0.665 161 G HN 0.283 nan 8.290 nan 0.000 0.528 162 I N 0.761 121.213 120.570 -0.197 0.000 2.648 162 I HA 0.258 4.428 4.170 0.000 0.000 0.284 162 I C 0.760 176.820 176.117 -0.095 0.000 1.153 162 I CA 0.622 61.819 61.300 -0.171 0.000 1.426 162 I CB 0.796 38.602 38.000 -0.324 0.000 1.381 162 I HN 0.193 nan 8.210 nan 0.000 0.571 163 Q N 5.697 125.480 119.800 -0.029 0.000 2.323 163 Q HA 0.308 4.648 4.340 0.000 0.000 0.271 163 Q C -0.921 175.110 176.000 0.052 0.000 1.048 163 Q CA -0.723 55.075 55.803 -0.008 0.000 0.792 163 Q CB 2.630 31.340 28.738 -0.045 0.000 1.280 163 Q HN 0.517 nan 8.270 nan 0.000 0.441 164 E N 3.220 123.447 120.200 0.044 0.000 2.167 164 E HA 0.251 4.601 4.350 0.000 0.000 0.284 164 E C -1.225 175.428 176.600 0.089 0.000 1.016 164 E CA -0.229 56.217 56.400 0.077 0.000 0.817 164 E CB 0.808 30.571 29.700 0.106 0.000 1.080 164 E HN 0.312 nan 8.360 nan 0.000 0.397 165 K N 4.298 124.781 120.400 0.138 0.000 2.615 165 K HA 0.169 4.489 4.320 0.000 0.000 0.249 165 K C -1.047 175.626 176.600 0.123 0.000 0.977 165 K CA -0.616 55.734 56.287 0.105 0.000 0.833 165 K CB 0.756 33.283 32.500 0.045 0.000 1.208 165 K HN 0.627 nan 8.250 nan 0.000 0.443 166 N N 2.638 121.387 118.700 0.083 0.000 2.714 166 N HA -0.211 4.529 4.740 0.000 0.000 0.253 166 N C 0.505 176.064 175.510 0.082 0.000 1.024 166 N CA 1.495 54.588 53.050 0.071 0.000 0.726 166 N CB -1.090 37.434 38.487 0.061 0.000 0.908 166 N HN 1.137 nan 8.380 nan 0.000 0.542 167 G N -1.263 107.604 108.800 0.112 0.000 2.220 167 G HA2 -0.371 3.589 3.960 0.000 0.000 0.269 167 G HA3 -0.371 3.589 3.960 0.000 0.000 0.269 167 G C 0.068 175.065 174.900 0.162 0.000 0.977 167 G CA 1.194 46.389 45.100 0.159 0.000 0.634 167 G HN 0.564 nan 8.290 nan 0.000 0.539 168 K N -0.168 120.280 120.400 0.080 0.000 2.208 168 K HA 0.712 5.032 4.320 0.000 0.000 0.247 168 K C -0.251 176.309 176.600 -0.067 0.000 0.953 168 K CA -0.897 55.370 56.287 -0.033 0.000 0.837 168 K CB 1.975 34.419 32.500 -0.093 0.000 1.131 168 K HN 0.175 nan 8.250 nan 0.000 0.431 169 I N 2.964 123.427 120.570 -0.178 0.000 2.354 169 I HA 0.180 4.350 4.170 0.000 0.000 0.286 169 I C -0.060 175.964 176.117 -0.155 0.000 1.007 169 I CA -0.635 60.578 61.300 -0.145 0.000 1.167 169 I CB 0.694 38.572 38.000 -0.205 0.000 1.320 169 I HN 0.351 nan 8.210 nan 0.000 0.458 170 H N 5.897 124.924 119.070 -0.072 0.000 2.517 170 H HA 0.427 4.983 4.556 0.000 0.000 0.317 170 H C -0.743 174.544 175.328 -0.068 0.000 1.080 170 H CA -0.484 55.529 56.048 -0.058 0.000 1.301 170 H CB 2.160 31.894 29.762 -0.047 0.000 1.425 170 H HN 0.239 nan 8.280 nan 0.000 0.471 171 V N 6.267 126.196 119.914 0.024 0.000 2.407 171 V HA 0.192 4.312 4.120 0.000 0.000 0.291 171 V C -2.295 173.798 176.094 -0.003 0.000 1.018 171 V CA -2.043 60.249 62.300 -0.013 0.000 0.842 171 V CB 1.628 33.431 31.823 -0.033 0.000 0.996 171 V HN 0.621 nan 8.190 nan 0.000 0.426 172 P HA 0.271 nan 4.420 nan 0.000 0.271 172 P C -0.609 176.689 177.300 -0.004 0.000 1.226 172 P CA 0.204 63.303 63.100 -0.001 0.000 0.765 172 P CB 0.922 32.622 31.700 -0.001 0.000 0.835 173 V N 1.331 121.242 119.914 -0.004 0.000 3.078 173 V HA 0.473 4.593 4.120 0.000 0.000 0.311 173 V C 0.779 176.868 176.094 -0.008 0.000 1.138 173 V CA -0.666 61.630 62.300 -0.008 0.000 1.007 173 V CB 1.867 33.681 31.823 -0.015 0.000 1.045 173 V HN 0.278 nan 8.190 nan 0.000 0.432 174 V N -1.356 118.552 119.914 -0.010 0.000 3.590 174 V HA 0.853 4.973 4.120 0.000 0.000 0.265 174 V C 0.660 176.744 176.094 -0.016 0.000 1.239 174 V CA 0.875 63.169 62.300 -0.011 0.000 1.117 174 V CB -0.296 31.523 31.823 -0.007 0.000 0.818 174 V HN 2.171 nan 8.190 nan 0.000 0.451 175 A N -0.025 122.782 122.820 -0.022 0.000 2.605 175 A HA 0.723 5.043 4.320 0.000 0.000 0.294 175 A C -1.158 176.403 177.584 -0.039 0.000 1.062 175 A CA -0.919 51.100 52.037 -0.030 0.000 0.682 175 A CB 1.287 20.268 19.000 -0.032 0.000 1.278 175 A HN 0.279 nan 8.150 nan 0.000 0.410 176 K N 1.490 121.863 120.400 -0.045 0.000 2.394 176 K HA 0.619 4.939 4.320 0.000 0.000 0.260 176 K C -1.344 175.210 176.600 -0.077 0.000 0.967 176 K CA -0.145 56.109 56.287 -0.055 0.000 0.855 176 K CB 1.833 34.308 32.500 -0.042 0.000 1.101 176 K HN 0.563 nan 8.250 nan 0.000 0.433 177 I N 4.791 125.297 120.570 -0.106 0.000 2.339 177 I HA 0.263 4.433 4.170 0.000 0.000 0.290 177 I C -2.252 173.746 176.117 -0.198 0.000 0.994 177 I CA -2.645 58.564 61.300 -0.152 0.000 1.191 177 I CB 1.469 39.367 38.000 -0.169 0.000 1.343 177 I HN 0.251 nan 8.210 nan 0.000 0.458 178 P HA 0.067 nan 4.420 nan 0.000 0.271 178 P C 0.530 177.611 177.300 -0.366 0.000 1.218 178 P CA -0.114 62.808 63.100 -0.297 0.000 0.780 178 P CB 0.977 32.392 31.700 -0.476 0.000 0.901 179 A N 3.533 126.228 122.820 -0.208 0.000 1.940 179 A HA -0.274 4.046 4.320 0.000 0.000 0.221 179 A C 1.887 179.396 177.584 -0.125 0.000 1.190 179 A CA 2.141 54.049 52.037 -0.214 0.000 0.647 179 A CB -1.886 17.273 19.000 0.266 0.000 0.821 179 A HN 0.815 nan 8.150 nan 0.000 0.457 180 H N -2.555 116.513 119.070 -0.004 0.000 2.545 180 H HA 0.070 4.626 4.556 0.000 0.000 0.282 180 H C 1.170 176.491 175.328 -0.012 0.000 1.020 180 H CA 1.149 57.198 56.048 0.002 0.000 1.243 180 H CB -0.388 29.368 29.762 -0.010 0.000 1.377 180 H HN 0.381 nan 8.280 nan 0.000 0.581 181 M N 0.841 120.271 119.600 -0.283 0.000 2.561 181 M HA 0.177 4.657 4.480 0.000 0.000 0.238 181 M C 0.067 176.295 176.300 -0.120 0.000 1.131 181 M CA 0.133 55.340 55.300 -0.155 0.000 1.046 181 M CB -0.064 32.401 32.600 -0.224 0.000 1.532 181 M HN 0.164 nan 8.290 nan 0.000 0.497 182 M N -0.519 119.015 119.600 -0.110 0.000 2.318 182 M HA 0.520 5.000 4.480 0.000 0.000 0.347 182 M C 0.954 177.298 176.300 0.073 0.000 1.175 182 M CA -0.119 55.134 55.300 -0.078 0.000 1.075 182 M CB 1.055 33.603 32.600 -0.088 0.000 1.614 182 M HN 0.177 nan 8.290 nan 0.000 0.456 183 G N 0.571 109.407 108.800 0.060 0.000 3.324 183 G HA2 0.177 4.137 3.960 0.000 0.000 0.188 183 G HA3 0.177 4.137 3.960 0.000 0.000 0.188 183 G C -0.567 174.392 174.900 0.099 0.000 1.384 183 G CA -0.239 44.904 45.100 0.073 0.000 0.841 183 G HN 0.608 nan 8.290 nan 0.000 0.758 184 S N 0.457 116.134 115.700 -0.038 0.000 2.626 184 S HA 0.390 4.860 4.470 0.000 0.000 0.303 184 S C 1.344 176.017 174.600 0.121 0.000 1.256 184 S CA 1.633 59.793 58.200 -0.067 0.000 1.069 184 S CB -0.181 62.775 63.200 -0.408 0.000 0.807 184 S HN 2.185 nan 8.310 nan 0.000 0.500 185 G N 4.351 113.227 108.800 0.125 0.000 2.278 185 G HA2 -0.199 3.762 3.960 0.000 0.000 0.210 185 G HA3 -0.199 3.762 3.960 0.000 0.000 0.210 185 G C 0.231 175.158 174.900 0.045 0.000 1.000 185 G CA -0.204 44.982 45.100 0.143 0.000 0.635 185 G HN 0.773 nan 8.290 nan 0.000 0.495 186 I N 1.943 122.569 120.570 0.093 0.000 2.826 186 I HA 0.270 4.440 4.170 0.000 0.000 0.295 186 I C 1.793 177.886 176.117 -0.040 0.000 1.213 186 I CA 2.245 63.534 61.300 -0.019 0.000 1.436 186 I CB 0.395 38.447 38.000 0.087 0.000 1.348 186 I HN 1.198 nan 8.210 nan 0.000 0.570 187 G N 4.026 112.773 108.800 -0.090 0.000 2.195 187 G HA2 -0.206 3.754 3.960 0.000 0.000 0.246 187 G HA3 -0.206 3.754 3.960 0.000 0.000 0.246 187 G C 0.458 175.331 174.900 -0.044 0.000 0.984 187 G CA -0.098 44.970 45.100 -0.053 0.000 0.633 187 G HN 1.048 nan 8.290 nan 0.000 0.525 188 A N 0.392 123.178 122.820 -0.056 0.000 2.555 188 A HA 0.631 4.951 4.320 0.000 0.000 0.233 188 A C 1.745 179.308 177.584 -0.036 0.000 1.060 188 A CA 1.555 53.571 52.037 -0.035 0.000 0.759 188 A CB 0.413 19.395 19.000 -0.029 0.000 0.995 188 A HN 1.359 nan 8.150 nan 0.000 0.506 189 S N 0.204 115.895 115.700 -0.015 0.000 2.383 189 S HA -0.005 4.465 4.470 0.000 0.000 0.227 189 S C 0.921 175.524 174.600 0.005 0.000 1.026 189 S CA 1.540 59.737 58.200 -0.004 0.000 0.981 189 S CB -0.227 62.974 63.200 0.001 0.000 0.818 189 S HN 1.121 nan 8.310 nan 0.000 0.472 190 S N -0.499 115.200 115.700 -0.002 0.000 2.619 190 S HA 0.415 4.885 4.470 0.000 0.000 0.280 190 S C 0.626 175.214 174.600 -0.021 0.000 1.150 190 S CA -0.160 58.042 58.200 0.002 0.000 0.978 190 S CB 1.632 64.843 63.200 0.018 0.000 1.041 190 S HN 0.406 nan 8.310 nan 0.000 0.485 191 S N 3.477 119.150 115.700 -0.045 0.000 2.537 191 S HA -0.018 4.452 4.470 0.000 0.000 0.240 191 S C 1.567 176.154 174.600 -0.021 0.000 0.981 191 S CA 0.727 58.896 58.200 -0.052 0.000 0.948 191 S CB -0.280 62.870 63.200 -0.083 0.000 0.759 191 S HN 0.897 nan 8.310 nan 0.000 0.531 192 A N 0.792 123.602 122.820 -0.017 0.000 2.169 192 A HA 0.356 4.676 4.320 0.000 0.000 0.212 192 A C 1.959 179.551 177.584 0.014 0.000 1.153 192 A CA 0.657 52.690 52.037 -0.007 0.000 0.756 192 A CB -0.176 18.818 19.000 -0.011 0.000 0.813 192 A HN 0.507 nan 8.150 nan 0.000 0.471 193 S N -1.592 114.120 115.700 0.020 0.000 2.603 193 S HA 0.250 4.721 4.470 0.000 0.000 0.232 193 S C 0.311 174.940 174.600 0.047 0.000 1.016 193 S CA 0.416 58.634 58.200 0.031 0.000 0.976 193 S CB 0.441 63.654 63.200 0.023 0.000 0.921 193 S HN 0.525 nan 8.310 nan 0.000 0.516 194 T N 2.126 116.715 114.554 0.058 0.000 2.792 194 T HA 0.371 4.722 4.350 0.000 0.000 0.303 194 T C -2.300 172.480 174.700 0.133 0.000 1.310 194 T CA -0.759 61.399 62.100 0.096 0.000 1.007 194 T CB 1.447 70.365 68.868 0.083 0.000 1.335 194 T HN 0.172 nan 8.240 nan 0.000 0.504 195 D N 0.662 121.182 120.400 0.201 0.000 2.437 195 D HA 0.516 5.156 4.640 0.000 0.000 0.259 195 D C -0.749 175.746 176.300 0.326 0.000 1.118 195 D CA -0.273 53.869 54.000 0.237 0.000 1.017 195 D CB 0.969 41.897 40.800 0.214 0.000 1.120 195 D HN 0.605 nan 8.370 nan 0.000 0.541 196 Y N -2.462 117.881 120.300 0.073 0.000 2.615 196 Y HA 0.576 5.126 4.550 0.000 0.000 0.341 196 Y C -1.630 174.288 175.900 0.030 0.000 1.089 196 Y CA -1.590 56.554 58.100 0.074 0.000 1.049 196 Y CB 0.742 39.245 38.460 0.071 0.000 1.296 196 Y HN 0.045 nan 8.280 nan 0.000 0.470 197 D N 2.004 122.424 120.400 0.032 0.000 2.198 197 D HA 0.377 5.017 4.640 0.000 0.000 0.245 197 D C -0.334 175.852 176.300 -0.189 0.000 1.079 197 D CA -0.052 53.897 54.000 -0.084 0.000 0.854 197 D CB 1.668 42.477 40.800 0.015 0.000 1.148 197 D HN 0.618 nan 8.370 nan 0.000 0.456 198 I N 2.512 122.962 120.570 -0.200 0.000 2.421 198 I HA 0.048 4.218 4.170 0.000 0.000 0.291 198 I C 1.210 177.290 176.117 -0.062 0.000 1.089 198 I CA -0.129 61.078 61.300 -0.155 0.000 1.354 198 I CB 0.290 38.211 38.000 -0.132 0.000 1.413 198 I HN 0.255 nan 8.210 nan 0.000 0.513 199 M N 5.374 124.952 119.600 -0.036 0.000 3.310 199 M HA 0.536 5.016 4.480 0.000 0.000 0.233 199 M C 0.049 176.378 176.300 0.049 0.000 1.267 199 M CA -0.252 55.059 55.300 0.018 0.000 1.301 199 M CB -0.013 32.600 32.600 0.021 0.000 1.186 199 M HN 0.471 nan 8.290 nan 0.000 0.515 200 A N 0.541 123.403 122.820 0.071 0.000 2.289 200 A HA 0.587 4.908 4.320 0.000 0.000 0.298 200 A C 0.894 178.584 177.584 0.176 0.000 1.208 200 A CA -0.731 51.363 52.037 0.095 0.000 0.845 200 A CB 0.594 19.645 19.000 0.086 0.000 1.125 200 A HN 0.624 nan 8.150 nan 0.000 0.517 201 S N 2.136 117.905 115.700 0.114 0.000 2.406 201 S HA -0.039 4.431 4.470 0.000 0.000 0.228 201 S C 0.590 175.253 174.600 0.105 0.000 1.020 201 S CA 1.141 59.427 58.200 0.144 0.000 0.965 201 S CB -0.243 63.003 63.200 0.076 0.000 0.798 201 S HN 0.835 nan 8.310 nan 0.000 0.488 202 N N 0.247 118.880 118.700 -0.112 0.000 2.235 202 N HA 0.305 5.045 4.740 0.000 0.000 0.293 202 N C -2.575 172.602 175.510 -0.556 0.000 1.083 202 N CA -1.773 51.031 53.050 -0.411 0.000 0.801 202 N CB 2.253 40.614 38.487 -0.211 0.000 1.559 202 N HN -0.190 nan 8.380 nan 0.000 0.472 203 P HA -0.165 nan 4.420 nan 0.000 0.216 203 P C 0.313 177.469 177.300 -0.240 0.000 1.150 203 P CA 1.434 64.224 63.100 -0.516 0.000 0.837 203 P CB 0.330 31.763 31.700 -0.445 0.000 0.786 204 E N -0.021 120.053 120.200 -0.209 0.000 2.204 204 E HA -0.162 4.188 4.350 0.000 0.000 0.195 204 E C 1.603 178.150 176.600 -0.088 0.000 0.990 204 E CA 1.019 57.345 56.400 -0.123 0.000 0.821 204 E CB -0.928 28.708 29.700 -0.106 0.000 0.750 204 E HN 0.322 nan 8.360 nan 0.000 0.477 205 D N 0.038 120.383 120.400 -0.092 0.000 2.263 205 D HA -0.120 4.520 4.640 0.000 0.000 0.208 205 D C 1.259 177.536 176.300 -0.038 0.000 0.971 205 D CA 0.836 54.807 54.000 -0.047 0.000 0.867 205 D CB 0.062 40.843 40.800 -0.031 0.000 0.929 205 D HN 0.278 nan 8.370 nan 0.000 0.492 206 L N -0.931 120.257 121.223 -0.058 0.000 2.607 206 L HA 0.272 4.612 4.340 0.000 0.000 0.228 206 L C 1.400 178.241 176.870 -0.047 0.000 1.123 206 L CA 0.143 54.952 54.840 -0.052 0.000 0.890 206 L CB 0.215 42.244 42.059 -0.049 0.000 1.103 206 L HN 0.018 nan 8.230 nan 0.000 0.468 207 G N 1.053 109.824 108.800 -0.048 0.000 2.136 207 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 207 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 207 G C 0.126 175.001 174.900 -0.042 0.000 0.989 207 G CA 0.210 45.287 45.100 -0.039 0.000 0.682 207 G HN 0.283 nan 8.290 nan 0.000 0.522 208 V N -4.092 115.790 119.914 -0.053 0.000 3.001 208 V HA 0.951 5.071 4.120 0.000 0.000 0.314 208 V C 1.015 177.070 176.094 -0.066 0.000 1.099 208 V CA -0.088 62.182 62.300 -0.049 0.000 0.989 208 V CB 1.347 33.148 31.823 -0.036 0.000 1.040 208 V HN 1.275 nan 8.190 nan 0.000 0.434 209 A N 0.770 123.557 122.820 -0.054 0.000 2.072 209 A HA 0.310 4.630 4.320 0.000 0.000 0.216 209 A C 0.662 178.204 177.584 -0.070 0.000 1.156 209 A CA 1.631 53.630 52.037 -0.063 0.000 0.701 209 A CB -0.497 18.476 19.000 -0.045 0.000 0.816 209 A HN 1.067 nan 8.150 nan 0.000 0.458 210 D N -2.895 117.479 120.400 -0.043 0.000 2.599 210 D HA 0.545 5.185 4.640 0.000 0.000 0.252 210 D C -1.794 174.531 176.300 0.041 0.000 1.232 210 D CA -0.337 53.660 54.000 -0.005 0.000 0.819 210 D CB 1.454 42.261 40.800 0.011 0.000 1.401 210 D HN 0.032 nan 8.370 nan 0.000 0.429 211 L N 1.114 122.421 121.223 0.139 0.000 2.464 211 L HA 0.558 4.898 4.340 0.000 0.000 0.266 211 L C -1.316 175.633 176.870 0.131 0.000 0.965 211 L CA -0.325 54.599 54.840 0.140 0.000 0.833 211 L CB 1.690 43.883 42.059 0.223 0.000 1.296 211 L HN 0.351 nan 8.230 nan 0.000 0.405 212 K N 4.845 125.285 120.400 0.067 0.000 2.156 212 K HA 0.595 4.916 4.320 0.000 0.000 0.254 212 K C -0.995 175.618 176.600 0.022 0.000 0.950 212 K CA -0.858 55.462 56.287 0.055 0.000 0.849 212 K CB 1.738 34.261 32.500 0.038 0.000 1.100 212 K HN 0.535 nan 8.250 nan 0.000 0.434 213 L N 1.706 122.946 121.223 0.028 0.000 2.540 213 L HA -0.030 4.311 4.340 0.000 0.000 0.276 213 L C 1.335 178.202 176.870 -0.006 0.000 1.212 213 L CA 0.921 55.762 54.840 0.001 0.000 0.893 213 L CB -0.225 41.845 42.059 0.019 0.000 1.138 213 L HN 1.124 nan 8.230 nan 0.000 0.491 214 G N 1.491 110.281 108.800 -0.017 0.000 2.195 214 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 214 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 214 G C 0.076 174.969 174.900 -0.012 0.000 0.984 214 G CA -0.264 44.826 45.100 -0.018 0.000 0.633 214 G HN 0.612 nan 8.290 nan 0.000 0.525 215 D N 0.523 120.915 120.400 -0.013 0.000 2.382 215 D HA 0.449 5.089 4.640 0.000 0.000 0.245 215 D C 1.045 177.341 176.300 -0.008 0.000 1.120 215 D CA 0.136 54.131 54.000 -0.008 0.000 0.890 215 D CB 0.756 41.552 40.800 -0.006 0.000 1.201 215 D HN 0.363 nan 8.370 nan 0.000 0.433 216 I N 2.034 122.604 120.570 0.001 0.000 2.342 216 I HA 0.221 4.391 4.170 0.000 0.000 0.291 216 I C 0.331 176.441 176.117 -0.013 0.000 1.010 216 I CA -0.743 60.556 61.300 -0.001 0.000 1.308 216 I CB 1.053 39.059 38.000 0.009 0.000 1.400 216 I HN 0.056 nan 8.210 nan 0.000 0.488 217 V N 2.940 122.841 119.914 -0.022 0.000 3.001 217 V HA 0.952 5.072 4.120 0.000 0.000 0.314 217 V C -0.256 175.818 176.094 -0.034 0.000 1.099 217 V CA -0.751 61.529 62.300 -0.034 0.000 0.989 217 V CB 1.741 33.532 31.823 -0.053 0.000 1.040 217 V HN 0.764 nan 8.190 nan 0.000 0.434 218 A N 2.928 125.724 122.820 -0.041 0.000 2.325 218 A HA 0.916 5.237 4.320 0.000 0.000 0.333 218 A C -0.592 176.955 177.584 -0.061 0.000 1.155 218 A CA -0.771 51.242 52.037 -0.039 0.000 0.814 218 A CB 0.844 19.822 19.000 -0.036 0.000 1.206 218 A HN 0.924 nan 8.150 nan 0.000 0.482 219 I N 1.907 122.445 120.570 -0.054 0.000 2.410 219 I HA 0.207 4.377 4.170 0.000 0.000 0.286 219 I C -0.167 175.911 176.117 -0.066 0.000 1.009 219 I CA -0.197 61.046 61.300 -0.094 0.000 1.111 219 I CB 1.795 39.744 38.000 -0.086 0.000 1.262 219 I HN 0.710 nan 8.210 nan 0.000 0.443 220 Q N 5.228 124.973 119.800 -0.092 0.000 2.288 220 Q HA 0.166 4.507 4.340 0.000 0.000 0.254 220 Q C -0.393 175.593 176.000 -0.024 0.000 0.932 220 Q CA -0.310 55.463 55.803 -0.050 0.000 0.902 220 Q CB 0.811 29.523 28.738 -0.043 0.000 1.203 220 Q HN 0.535 nan 8.270 nan 0.000 0.415 221 D N 0.796 121.189 120.400 -0.012 0.000 2.981 221 D HA -0.186 4.454 4.640 0.000 0.000 0.223 221 D C -0.768 175.586 176.300 0.089 0.000 1.151 221 D CA 1.143 55.103 54.000 -0.066 0.000 0.827 221 D CB -1.288 39.444 40.800 -0.113 0.000 1.101 221 D HN 0.622 nan 8.370 nan 0.000 0.426 222 H N 0.262 119.316 119.070 -0.027 0.000 2.505 222 H HA 0.354 4.910 4.556 0.000 0.000 0.338 222 H C -0.400 174.925 175.328 -0.004 0.000 1.057 222 H CA -0.858 55.208 56.048 0.029 0.000 1.202 222 H CB 1.594 31.444 29.762 0.147 0.000 1.466 222 H HN -0.060 nan 8.280 nan 0.000 0.499 223 D N 2.112 122.525 120.400 0.022 0.000 2.225 223 D HA 0.066 4.706 4.640 0.000 0.000 0.248 223 D C 0.013 176.285 176.300 -0.047 0.000 1.096 223 D CA -0.360 53.629 54.000 -0.019 0.000 0.863 223 D CB 0.810 41.587 40.800 -0.039 0.000 1.156 223 D HN 0.441 nan 8.370 nan 0.000 0.450 224 N N 2.576 121.243 118.700 -0.055 0.000 2.416 224 N HA 0.056 4.796 4.740 0.000 0.000 0.267 224 N C 0.391 175.800 175.510 -0.168 0.000 1.294 224 N CA -0.070 52.922 53.050 -0.096 0.000 0.891 224 N CB 0.978 39.441 38.487 -0.041 0.000 1.238 224 N HN 0.258 nan 8.380 nan 0.000 0.508 225 S N -0.128 115.435 115.700 -0.229 0.000 2.382 225 S HA -0.026 4.444 4.470 0.000 0.000 0.228 225 S C 0.663 174.720 174.600 -0.905 0.000 1.027 225 S CA 1.398 59.283 58.200 -0.524 0.000 0.991 225 S CB 0.204 63.097 63.200 -0.513 0.000 0.823 225 S HN 0.423 nan 8.310 nan 0.000 0.469 226 Y N -0.189 120.082 120.300 -0.049 0.000 3.034 226 Y HA 0.473 5.023 4.550 0.000 0.000 0.139 226 Y C 1.579 177.442 175.900 -0.061 0.000 0.876 226 Y CA -0.505 57.567 58.100 -0.047 0.000 1.866 226 Y CB -0.837 37.599 38.460 -0.041 0.000 1.273 226 Y HN 0.164 nan 8.280 nan 0.000 0.317 227 G N 0.869 109.737 108.800 0.114 0.000 2.634 227 G HA2 0.411 4.371 3.960 0.000 0.000 0.255 227 G HA3 0.411 4.371 3.960 0.000 0.000 0.255 227 G C -0.930 173.913 174.900 -0.095 0.000 1.205 227 G CA -0.265 44.833 45.100 -0.003 0.000 0.884 227 G HN 0.051 nan 8.290 nan 0.000 0.549 228 V N 0.569 120.381 119.914 -0.170 0.000 2.509 228 V HA 0.558 4.679 4.120 0.000 0.000 0.284 228 V C 1.238 177.096 176.094 -0.394 0.000 1.047 228 V CA 0.997 63.088 62.300 -0.348 0.000 0.952 228 V CB 0.767 32.322 31.823 -0.447 0.000 0.988 228 V HN 1.759 nan 8.190 nan 0.000 0.469 229 G N 3.660 112.168 108.800 -0.487 0.000 2.198 229 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 229 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 229 G C 0.062 174.648 174.900 -0.524 0.000 1.042 229 G CA 0.334 45.116 45.100 -0.530 0.000 0.791 229 G HN 0.861 nan 8.290 nan 0.000 0.502 230 K N 0.348 120.555 120.400 -0.321 0.000 2.402 230 K HA 0.368 4.688 4.320 0.000 0.000 0.285 230 K C 0.299 176.785 176.600 -0.189 0.000 1.054 230 K CA -0.822 55.355 56.287 -0.184 0.000 1.001 230 K CB -0.182 32.267 32.500 -0.084 0.000 0.946 230 K HN 0.371 nan 8.250 nan 0.000 0.473 231 Y N 4.552 124.746 120.300 -0.178 0.000 2.465 231 Y HA 0.203 4.753 4.550 0.000 0.000 0.331 231 Y C -0.369 175.551 175.900 0.033 0.000 1.102 231 Y CA 0.205 58.313 58.100 0.013 0.000 1.358 231 Y CB 0.474 38.984 38.460 0.082 0.000 1.213 231 Y HN 0.679 nan 8.280 nan 0.000 0.525 232 R N 5.498 125.616 120.500 -0.635 0.000 2.510 232 R HA 0.256 4.596 4.340 0.000 0.000 0.287 232 R C -1.485 174.447 176.300 -0.612 0.000 1.084 232 R CA -1.016 54.786 56.100 -0.496 0.000 0.934 232 R CB 0.951 31.135 30.300 -0.193 0.000 1.201 232 R HN 0.674 nan 8.270 nan 0.000 0.431 233 K N 2.365 122.450 120.400 -0.526 0.000 2.436 233 K HA 0.251 4.571 4.320 0.000 0.000 0.282 233 K C 0.772 177.279 176.600 -0.154 0.000 1.044 233 K CA 1.705 57.819 56.287 -0.288 0.000 1.028 233 K CB 0.573 33.033 32.500 -0.066 0.000 0.919 233 K HN 0.752 nan 8.250 nan 0.000 0.474 234 G N 2.151 110.880 108.800 -0.117 0.000 2.232 234 G HA2 -0.255 3.705 3.960 0.000 0.000 0.226 234 G HA3 -0.255 3.705 3.960 0.000 0.000 0.226 234 G C 0.233 175.091 174.900 -0.070 0.000 0.996 234 G CA -0.103 44.954 45.100 -0.072 0.000 0.626 234 G HN 0.943 nan 8.290 nan 0.000 0.509 235 A N -0.444 122.320 122.820 -0.093 0.000 2.406 235 A HA 0.762 5.082 4.320 0.000 0.000 0.243 235 A C 0.268 177.829 177.584 -0.037 0.000 1.082 235 A CA 0.697 52.697 52.037 -0.060 0.000 0.786 235 A CB 1.394 20.357 19.000 -0.062 0.000 1.029 235 A HN 1.712 nan 8.150 nan 0.000 0.495 236 V N 0.787 120.689 119.914 -0.020 0.000 2.971 236 V HA 0.688 4.808 4.120 0.000 0.000 0.309 236 V C -0.396 175.702 176.094 0.006 0.000 1.130 236 V CA -0.244 62.050 62.300 -0.009 0.000 0.964 236 V CB 2.584 34.391 31.823 -0.026 0.000 1.029 236 V HN 1.082 nan 8.190 nan 0.000 0.427 237 S N 5.833 121.548 115.700 0.026 0.000 2.568 237 S HA 0.760 5.230 4.470 0.000 0.000 0.293 237 S C -1.204 173.408 174.600 0.020 0.000 1.089 237 S CA -0.571 57.651 58.200 0.037 0.000 0.945 237 S CB 1.729 64.989 63.200 0.099 0.000 1.077 237 S HN 0.590 nan 8.310 nan 0.000 0.485 238 I N 1.761 122.344 120.570 0.021 0.000 2.509 238 I HA 0.727 4.897 4.170 0.000 0.000 0.293 238 I C 0.565 176.697 176.117 0.025 0.000 1.020 238 I CA -0.239 61.068 61.300 0.013 0.000 1.088 238 I CB 1.293 39.302 38.000 0.014 0.000 1.267 238 I HN 0.820 nan 8.210 nan 0.000 0.430 239 G N 4.226 113.033 108.800 0.012 0.000 2.708 239 G HA2 0.676 4.636 3.960 0.000 0.000 0.289 239 G HA3 0.676 4.636 3.960 0.000 0.000 0.289 239 G C -1.831 173.068 174.900 -0.001 0.000 1.416 239 G CA -0.420 44.689 45.100 0.016 0.000 0.829 239 G HN 0.277 nan 8.290 nan 0.000 0.480 240 V N 0.262 120.175 119.914 -0.001 0.000 2.540 240 V HA 0.436 4.557 4.120 0.000 0.000 0.302 240 V C 0.100 176.172 176.094 -0.037 0.000 1.035 240 V CA -0.750 61.544 62.300 -0.010 0.000 0.873 240 V CB 1.659 33.487 31.823 0.008 0.000 0.992 240 V HN 0.598 nan 8.190 nan 0.000 0.428 241 V N 5.666 125.547 119.914 -0.055 0.000 2.508 241 V HA 0.141 4.261 4.120 0.000 0.000 0.281 241 V C 0.966 177.007 176.094 -0.089 0.000 1.041 241 V CA 0.607 62.847 62.300 -0.099 0.000 1.016 241 V CB 1.237 33.005 31.823 -0.091 0.000 0.984 241 V HN 0.866 nan 8.190 nan 0.000 0.478 242 V N 1.388 121.217 119.914 -0.142 0.000 3.562 242 V HA 0.418 4.538 4.120 0.000 0.000 0.270 242 V C 0.267 176.347 176.094 -0.023 0.000 1.418 242 V CA 0.752 63.014 62.300 -0.064 0.000 1.033 242 V CB -0.402 31.417 31.823 -0.006 0.000 0.820 242 V HN 1.038 nan 8.190 nan 0.000 0.441 243 H N -0.676 118.329 119.070 -0.108 0.000 2.990 243 H HA 0.804 5.361 4.556 0.000 0.000 0.343 243 H C -0.121 175.110 175.328 -0.161 0.000 1.270 243 H CA -0.225 55.741 56.048 -0.136 0.000 1.118 243 H CB 0.920 30.559 29.762 -0.204 0.000 1.861 243 H HN 0.231 nan 8.280 nan 0.000 0.544 244 S N 0.828 116.608 115.700 0.133 0.000 2.617 244 S HA 0.589 5.059 4.470 0.000 0.000 0.259 244 S C 0.700 175.269 174.600 -0.053 0.000 1.301 244 S CA -0.420 57.785 58.200 0.007 0.000 0.984 244 S CB 0.253 63.472 63.200 0.033 0.000 0.954 244 S HN 1.093 nan 8.310 nan 0.000 0.572 245 A N 0.005 122.683 122.820 -0.237 0.000 2.409 245 A HA 0.500 4.820 4.320 0.000 0.000 0.246 245 A C 0.342 177.848 177.584 -0.130 0.000 1.099 245 A CA -0.362 51.513 52.037 -0.271 0.000 0.789 245 A CB -0.834 17.925 19.000 -0.402 0.000 1.053 245 A HN 1.024 nan 8.150 nan 0.000 0.503 246 C N -1.164 118.073 119.300 -0.105 0.000 2.971 246 C HA 0.575 5.035 4.460 0.000 0.000 0.310 246 C C 1.574 176.581 174.990 0.029 0.000 1.285 246 C CA 0.072 59.026 59.018 -0.106 0.000 1.593 246 C CB 1.302 28.861 27.740 -0.302 0.000 2.076 246 C HN 1.031 nan 8.230 nan 0.000 0.472 247 V N -1.063 118.886 119.914 0.060 0.000 3.565 247 V HA 0.181 4.301 4.120 0.000 0.000 0.260 247 V C 0.691 176.841 176.094 0.093 0.000 1.231 247 V CA 0.696 63.044 62.300 0.081 0.000 1.100 247 V CB -0.360 31.511 31.823 0.080 0.000 0.807 247 V HN 0.697 nan 8.190 nan 0.000 0.454 248 S N 1.503 117.269 115.700 0.110 0.000 2.610 248 S HA 0.760 5.230 4.470 0.000 0.000 0.273 248 S C 0.515 175.242 174.600 0.212 0.000 1.274 248 S CA 0.099 58.381 58.200 0.137 0.000 1.023 248 S CB 1.319 64.574 63.200 0.091 0.000 0.962 248 S HN 0.923 nan 8.310 nan 0.000 0.523 249 A N 1.101 124.030 122.820 0.182 0.000 2.548 249 A HA 0.466 4.787 4.320 0.000 0.000 0.247 249 A C 1.465 179.169 177.584 0.199 0.000 1.067 249 A CA 0.391 52.523 52.037 0.158 0.000 0.757 249 A CB -1.253 17.815 19.000 0.113 0.000 0.996 249 A HN 1.789 nan 8.150 nan 0.000 0.504 250 G N 1.788 110.658 108.800 0.117 0.000 2.176 250 G HA2 -0.182 3.778 3.960 0.000 0.000 0.253 250 G HA3 -0.182 3.778 3.960 0.000 0.000 0.253 250 G C 0.184 175.023 174.900 -0.102 0.000 0.979 250 G CA 0.482 45.590 45.100 0.015 0.000 0.641 250 G HN 1.044 nan 8.290 nan 0.000 0.530 251 H N -0.081 119.042 119.070 0.088 0.000 2.651 251 H HA 0.705 5.261 4.556 0.000 0.000 0.353 251 H C 0.608 175.942 175.328 0.011 0.000 1.178 251 H CA 0.317 56.412 56.048 0.079 0.000 1.224 251 H CB 1.916 31.749 29.762 0.118 0.000 1.702 251 H HN 0.869 nan 8.280 nan 0.000 0.550 252 G N 0.522 109.374 108.800 0.086 0.000 2.340 252 G HA2 0.137 4.097 3.960 0.000 0.000 0.299 252 G HA3 0.137 4.097 3.960 0.000 0.000 0.299 252 G C -3.187 171.649 174.900 -0.107 0.000 1.291 252 G CA -1.032 44.056 45.100 -0.020 0.000 0.841 252 G HN 0.225 nan 8.290 nan 0.000 0.500 253 P HA 0.316 nan 4.420 nan 0.000 0.263 253 P C 0.630 177.616 177.300 -0.523 0.000 1.195 253 P CA 0.568 63.422 63.100 -0.409 0.000 0.762 253 P CB 0.777 32.273 31.700 -0.340 0.000 0.799 254 G N 2.387 110.521 108.800 -1.111 0.000 2.503 254 G HA2 0.433 4.393 3.960 0.000 0.000 0.257 254 G HA3 0.433 4.393 3.960 0.000 0.000 0.257 254 G C -0.909 173.776 174.900 -0.359 0.000 1.214 254 G CA -0.219 44.463 45.100 -0.697 0.000 0.839 254 G HN 0.366 nan 8.290 nan 0.000 0.559 255 V N 1.767 121.577 119.914 -0.173 0.000 2.531 255 V HA 0.300 4.420 4.120 0.000 0.000 0.301 255 V C -0.213 175.907 176.094 0.044 0.000 1.034 255 V CA -0.685 61.557 62.300 -0.096 0.000 0.865 255 V CB 1.899 33.622 31.823 -0.166 0.000 0.995 255 V HN 0.538 nan 8.190 nan 0.000 0.424 256 V N 5.849 125.791 119.914 0.047 0.000 2.383 256 V HA 0.322 4.442 4.120 0.000 0.000 0.275 256 V C 0.189 176.329 176.094 0.077 0.000 1.036 256 V CA -0.478 61.873 62.300 0.085 0.000 0.889 256 V CB 1.809 33.672 31.823 0.066 0.000 0.985 256 V HN 0.635 nan 8.190 nan 0.000 0.459 257 V N 7.090 127.067 119.914 0.105 0.000 2.572 257 V HA 0.145 4.265 4.120 0.000 0.000 0.291 257 V C 1.109 177.224 176.094 0.034 0.000 1.039 257 V CA 0.471 62.821 62.300 0.082 0.000 1.055 257 V CB 1.120 32.999 31.823 0.093 0.000 0.969 257 V HN 0.890 nan 8.190 nan 0.000 0.482 258 I N 1.612 122.198 120.570 0.027 0.000 4.288 258 I HA 0.504 4.674 4.170 0.000 0.000 0.331 258 I C 0.342 176.458 176.117 -0.001 0.000 1.322 258 I CA 0.366 61.672 61.300 0.011 0.000 1.149 258 I CB 0.501 38.527 38.000 0.043 0.000 1.112 258 I HN 0.577 nan 8.210 nan 0.000 0.403 259 M N 0.973 120.577 119.600 0.008 0.000 2.414 259 M HA 0.487 4.967 4.480 0.000 0.000 0.287 259 M C -1.522 174.772 176.300 -0.011 0.000 1.181 259 M CA -0.145 55.153 55.300 -0.004 0.000 0.933 259 M CB 2.512 35.136 32.600 0.041 0.000 1.732 259 M HN 0.047 nan 8.290 nan 0.000 0.486 260 T N 2.235 116.768 114.554 -0.035 0.000 2.923 260 T HA 0.939 5.289 4.350 0.000 0.000 0.311 260 T C -0.815 173.859 174.700 -0.044 0.000 1.183 260 T CA 0.403 62.483 62.100 -0.034 0.000 1.020 260 T CB 1.893 70.733 68.868 -0.047 0.000 1.165 260 T HN 1.136 nan 8.240 nan 0.000 0.482 261 G N 2.293 111.072 108.800 -0.035 0.000 2.356 261 G HA2 0.401 4.362 3.960 0.000 0.000 0.281 261 G HA3 0.401 4.362 3.960 0.000 0.000 0.281 261 G C -1.861 173.021 174.900 -0.030 0.000 1.246 261 G CA -0.445 44.635 45.100 -0.032 0.000 0.889 261 G HN 0.844 nan 8.290 nan 0.000 0.486 262 D N -0.626 119.758 120.400 -0.027 0.000 2.181 262 D HA 0.417 5.057 4.640 0.000 0.000 0.248 262 D C 1.655 177.933 176.300 -0.037 0.000 1.020 262 D CA 0.085 54.067 54.000 -0.029 0.000 0.891 262 D CB 1.506 42.294 40.800 -0.021 0.000 1.187 262 D HN 0.557 nan 8.370 nan 0.000 0.443 263 E N 1.124 121.300 120.200 -0.039 0.000 2.267 263 E HA -0.235 4.116 4.350 0.000 0.000 0.197 263 E C 1.306 177.877 176.600 -0.048 0.000 0.998 263 E CA 1.218 57.592 56.400 -0.044 0.000 0.830 263 E CB -0.191 29.486 29.700 -0.038 0.000 0.751 263 E HN 0.360 nan 8.360 nan 0.000 0.491 264 S N 0.270 115.948 115.700 -0.037 0.000 2.481 264 S HA -0.026 4.444 4.470 0.000 0.000 0.231 264 S C 1.722 176.297 174.600 -0.041 0.000 0.996 264 S CA 0.428 58.608 58.200 -0.034 0.000 0.942 264 S CB 0.129 63.319 63.200 -0.018 0.000 0.768 264 S HN 0.135 nan 8.310 nan 0.000 0.520 265 K N 0.462 120.834 120.400 -0.045 0.000 2.329 265 K HA 0.414 4.734 4.320 0.000 0.000 0.198 265 K C 0.400 176.936 176.600 -0.106 0.000 1.085 265 K CA 0.238 56.492 56.287 -0.055 0.000 0.961 265 K CB 0.186 32.672 32.500 -0.024 0.000 0.971 265 K HN 0.425 nan 8.250 nan 0.000 0.502 266 I N 3.074 123.586 120.570 -0.097 0.000 2.321 266 I HA 0.201 4.371 4.170 0.000 0.000 0.291 266 I C -0.295 175.746 176.117 -0.127 0.000 0.998 266 I CA -0.431 60.803 61.300 -0.110 0.000 1.227 266 I CB 0.972 38.929 38.000 -0.072 0.000 1.368 266 I HN -0.184 nan 8.210 nan 0.000 0.466 267 L N 8.632 129.744 121.223 -0.185 0.000 2.356 267 L HA 0.409 4.749 4.340 0.000 0.000 0.264 267 L C -2.449 174.353 176.870 -0.114 0.000 1.029 267 L CA -1.846 52.875 54.840 -0.199 0.000 0.897 267 L CB 0.906 42.719 42.059 -0.411 0.000 1.256 267 L HN 0.255 nan 8.230 nan 0.000 0.444 268 P HA 0.108 nan 4.420 nan 0.000 0.276 268 P C -0.744 176.551 177.300 -0.009 0.000 1.235 268 P CA -0.077 63.004 63.100 -0.031 0.000 0.772 268 P CB 0.761 32.442 31.700 -0.031 0.000 0.871 269 E N 2.266 122.474 120.200 0.014 0.000 2.114 269 E HA 0.159 4.509 4.350 0.000 0.000 0.266 269 E C -0.298 176.308 176.600 0.010 0.000 0.896 269 E CA -0.565 55.852 56.400 0.028 0.000 0.750 269 E CB 1.515 31.249 29.700 0.058 0.000 1.121 269 E HN 0.475 nan 8.360 nan 0.000 0.413 270 E N 2.833 123.034 120.200 0.003 0.000 2.217 270 E HA 0.212 4.562 4.350 0.000 0.000 0.279 270 E C -0.145 176.453 176.600 -0.002 0.000 1.068 270 E CA -0.390 56.008 56.400 -0.004 0.000 0.882 270 E CB 0.584 30.279 29.700 -0.009 0.000 1.039 270 E HN 0.338 nan 8.360 nan 0.000 0.418 271 V N 1.805 121.717 119.914 -0.003 0.000 3.181 271 V HA 0.370 4.491 4.120 0.000 0.000 0.314 271 V C 1.090 177.180 176.094 -0.006 0.000 1.173 271 V CA -0.431 61.867 62.300 -0.004 0.000 1.052 271 V CB 1.720 33.543 31.823 -0.001 0.000 1.123 271 V HN 0.787 nan 8.190 nan 0.000 0.454 272 E N 0.833 121.028 120.200 -0.008 0.000 2.112 272 E HA -0.029 4.321 4.350 0.000 0.000 0.190 272 E C 0.840 177.433 176.600 -0.011 0.000 0.979 272 E CA 0.586 56.980 56.400 -0.010 0.000 0.814 272 E CB 0.486 30.179 29.700 -0.012 0.000 0.762 272 E HN 0.700 nan 8.360 nan 0.000 0.460 273 R N -0.025 120.469 120.500 -0.010 0.000 2.621 273 R HA 0.571 4.911 4.340 0.000 0.000 0.284 273 R C -1.876 174.422 176.300 -0.003 0.000 0.998 273 R CA -0.098 55.994 56.100 -0.014 0.000 0.895 273 R CB 2.247 32.531 30.300 -0.026 0.000 1.195 273 R HN 0.102 nan 8.270 nan 0.000 0.450 274 A N 4.264 127.083 122.820 -0.001 0.000 2.686 274 A HA 0.308 4.628 4.320 0.000 0.000 0.299 274 A C -1.765 175.831 177.584 0.020 0.000 1.151 274 A CA -0.732 51.322 52.037 0.028 0.000 0.851 274 A CB 0.821 19.836 19.000 0.025 0.000 1.448 274 A HN 0.658 nan 8.150 nan 0.000 0.404 275 N N 2.551 121.254 118.700 0.006 0.000 2.425 275 N HA 0.269 5.009 4.740 0.000 0.000 0.289 275 N C 0.873 176.351 175.510 -0.053 0.000 1.074 275 N CA -0.377 52.655 53.050 -0.030 0.000 0.905 275 N CB 1.733 40.176 38.487 -0.073 0.000 1.586 275 N HN 0.697 nan 8.380 nan 0.000 0.490 276 I N 1.075 121.659 120.570 0.023 0.000 2.567 276 I HA -0.151 4.019 4.170 0.000 0.000 0.257 276 I C 1.751 177.807 176.117 -0.102 0.000 1.184 276 I CA 1.304 62.654 61.300 0.084 0.000 1.451 276 I CB -0.219 37.818 38.000 0.060 0.000 1.089 276 I HN 0.399 nan 8.210 nan 0.000 0.441 277 S N 0.700 116.291 115.700 -0.181 0.000 2.447 277 S HA -0.162 4.308 4.470 0.000 0.000 0.233 277 S C 1.437 175.841 174.600 -0.327 0.000 1.006 277 S CA 1.097 59.151 58.200 -0.243 0.000 0.957 277 S CB -0.597 62.482 63.200 -0.201 0.000 0.773 277 S HN 0.487 nan 8.310 nan 0.000 0.507 278 D N 0.819 120.919 120.400 -0.499 0.000 2.310 278 D HA -0.029 4.611 4.640 0.000 0.000 0.212 278 D C 0.239 176.096 176.300 -0.737 0.000 0.965 278 D CA 0.909 54.512 54.000 -0.663 0.000 0.879 278 D CB -0.204 40.068 40.800 -0.880 0.000 0.921 278 D HN 0.706 nan 8.370 nan 0.000 0.510 279 Y N -0.436 119.774 120.300 -0.149 0.000 2.660 279 Y HA 0.385 4.935 4.550 0.000 0.000 0.254 279 Y C 0.638 176.361 175.900 -0.294 0.000 1.176 279 Y CA -0.314 57.680 58.100 -0.177 0.000 1.195 279 Y CB 0.226 38.590 38.460 -0.160 0.000 1.190 279 Y HN -0.231 nan 8.280 nan 0.000 0.535 280 L N 0.000 121.068 121.223 -0.259 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.546 54.840 -0.490 0.000 0.813 280 L CB 0.000 41.715 42.059 -0.574 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502