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 1fpk_1_A DATA FIRST_RESID 7 DATA SEQUENCE DTNIVTLTRF VMEQGRKARG TGEMTQLLNS LCTAVKAIST AVRKAGIAXX DATA SEQUENCE XXXXXXXXXX XXXXXKLDVL SNDLVINVLK SSFATCVLVT EEDKNAIIVE DATA SEQUENCE PEKRGKYVVC FDPLDGSSNI DCLVSIGTIF GIYRKNSTDE PSEKDALQPG DATA SEQUENCE RNLVAAGYAL YGSATMLVLA MVNGVNCFML DPAIGEFILV DRNVKIKKKG DATA SEQUENCE SIYSINEGYA KEFDPAITEY IQRKKFPPDN SAPYGARYVG SMVADVHRTL DATA SEQUENCE VYGGIFMYPA NKKSPKGKLR LLYECNPMAY VMEKAGGLAT TGKEAVLDIV DATA SEQUENCE PTDIHQRAPI ILGSPEDVTE LLEIYQKHA 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.309 176.300 0.015 0.000 2.045 7 D CA 0.000 54.007 54.000 0.012 0.000 0.868 7 D CB 0.000 40.809 40.800 0.016 0.000 0.688 8 T N 1.251 115.814 114.554 0.015 0.000 2.588 8 T HA -0.087 4.263 4.350 -0.000 0.000 0.261 8 T C 1.140 175.853 174.700 0.022 0.000 1.069 8 T CA 0.612 62.721 62.100 0.016 0.000 1.172 8 T CB -0.366 68.510 68.868 0.014 0.000 0.863 8 T HN 0.456 nan 8.240 nan 0.000 0.408 9 N N 2.571 121.286 118.700 0.026 0.000 2.807 9 N HA 0.140 4.880 4.740 -0.000 0.000 0.259 9 N C -0.702 174.833 175.510 0.043 0.000 1.149 9 N CA -0.245 52.825 53.050 0.033 0.000 1.042 9 N CB -0.387 38.120 38.487 0.033 0.000 1.367 9 N HN 0.508 nan 8.380 nan 0.000 0.516 10 I N 0.831 121.428 120.570 0.045 0.000 2.352 10 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 10 I C 0.292 176.458 176.117 0.082 0.000 1.036 10 I CA -0.900 60.434 61.300 0.056 0.000 1.336 10 I CB 0.929 38.957 38.000 0.047 0.000 1.407 10 I HN -0.143 nan 8.210 nan 0.000 0.497 11 V N 6.312 126.290 119.914 0.106 0.000 2.338 11 V HA 0.092 4.212 4.120 -0.000 0.000 0.255 11 V C 0.949 177.168 176.094 0.209 0.000 1.082 11 V CA -0.268 62.128 62.300 0.159 0.000 0.951 11 V CB 0.299 32.228 31.823 0.177 0.000 1.102 11 V HN 0.944 nan 8.190 nan 0.000 0.489 12 T N 2.251 116.910 114.554 0.175 0.000 2.828 12 T HA 0.287 4.637 4.350 -0.000 0.000 0.290 12 T C 1.257 176.055 174.700 0.163 0.000 1.019 12 T CA -0.443 61.750 62.100 0.155 0.000 1.031 12 T CB 1.274 70.194 68.868 0.087 0.000 1.001 12 T HN 0.376 nan 8.240 nan 0.000 0.531 13 L N 0.522 121.703 121.223 -0.071 0.000 2.079 13 L HA -0.062 4.277 4.340 -0.000 0.000 0.210 13 L C 2.761 179.556 176.870 -0.125 0.000 1.081 13 L CA 1.993 56.499 54.840 -0.555 0.000 0.752 13 L CB -0.873 40.598 42.059 -0.980 0.000 0.896 13 L HN 0.936 nan 8.230 nan 0.000 0.433 14 T N -0.740 113.779 114.554 -0.057 0.000 2.777 14 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 14 T C 2.060 176.789 174.700 0.047 0.000 1.040 14 T CA 1.493 63.586 62.100 -0.011 0.000 1.141 14 T CB -0.177 68.679 68.868 -0.020 0.000 0.868 14 T HN 0.389 nan 8.240 nan 0.000 0.444 15 R N -0.699 119.854 120.500 0.088 0.000 2.091 15 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 15 R C 2.222 178.588 176.300 0.110 0.000 1.136 15 R CA 1.713 57.868 56.100 0.092 0.000 0.959 15 R CB -0.559 29.810 30.300 0.116 0.000 0.856 15 R HN 0.484 nan 8.270 nan 0.000 0.437 16 F N 0.620 120.617 119.950 0.078 0.000 2.075 16 F HA -0.183 4.344 4.527 0.000 0.000 0.297 16 F C 2.016 177.865 175.800 0.081 0.000 1.113 16 F CA 1.576 59.650 58.000 0.123 0.000 1.218 16 F CB -0.381 38.791 39.000 0.287 0.000 0.984 16 F HN -0.197 nan 8.300 nan 0.000 0.472 17 V N 0.766 120.740 119.914 0.100 0.000 2.427 17 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 17 V C 2.429 178.475 176.094 -0.080 0.000 1.051 17 V CA 2.096 64.395 62.300 -0.002 0.000 1.048 17 V CB -0.538 31.318 31.823 0.055 0.000 0.666 17 V HN 0.537 nan 8.190 nan 0.000 0.456 18 M N -0.352 119.217 119.600 -0.051 0.000 2.099 18 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 18 M C 2.212 178.468 176.300 -0.073 0.000 1.067 18 M CA 1.890 57.165 55.300 -0.042 0.000 1.124 18 M CB -0.164 32.426 32.600 -0.017 0.000 1.353 18 M HN 0.327 nan 8.290 nan 0.000 0.410 19 E N -0.331 119.805 120.200 -0.107 0.000 2.110 19 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 19 E C 2.097 178.596 176.600 -0.169 0.000 0.988 19 E CA 1.125 57.451 56.400 -0.123 0.000 0.804 19 E CB -0.002 29.628 29.700 -0.116 0.000 0.745 19 E HN 0.612 nan 8.360 nan 0.000 0.458 20 Q N -0.516 119.116 119.800 -0.280 0.000 2.137 20 Q HA -0.037 4.303 4.340 -0.000 0.000 0.198 20 Q C 2.339 178.274 176.000 -0.108 0.000 0.960 20 Q CA 1.148 56.814 55.803 -0.228 0.000 0.847 20 Q CB -0.435 28.110 28.738 -0.322 0.000 0.915 20 Q HN 0.325 nan 8.270 nan 0.000 0.448 21 G N 1.498 110.247 108.800 -0.086 0.000 2.442 21 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 21 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 21 G C 1.571 176.461 174.900 -0.016 0.000 1.141 21 G CA 0.578 45.662 45.100 -0.027 0.000 0.763 21 G HN 0.263 nan 8.290 nan 0.000 0.554 22 R N 0.313 120.796 120.500 -0.030 0.000 2.139 22 R HA -0.082 4.258 4.340 -0.000 0.000 0.243 22 R C 2.410 178.702 176.300 -0.013 0.000 1.145 22 R CA 1.429 57.517 56.100 -0.019 0.000 0.976 22 R CB -0.181 30.105 30.300 -0.024 0.000 0.866 22 R HN 0.338 nan 8.270 nan 0.000 0.449 23 K N -0.367 120.021 120.400 -0.020 0.000 2.439 23 K HA 0.005 4.325 4.320 -0.000 0.000 0.197 23 K C 1.512 178.114 176.600 0.002 0.000 1.041 23 K CA 0.846 57.126 56.287 -0.011 0.000 0.970 23 K CB 0.284 32.772 32.500 -0.019 0.000 0.773 23 K HN 0.129 nan 8.250 nan 0.000 0.479 24 A N 1.078 123.903 122.820 0.010 0.000 2.275 24 A HA 0.044 4.364 4.320 -0.000 0.000 0.212 24 A C -0.142 177.454 177.584 0.020 0.000 1.201 24 A CA -0.224 51.827 52.037 0.023 0.000 0.843 24 A CB 0.086 19.110 19.000 0.040 0.000 0.873 24 A HN 0.177 nan 8.150 nan 0.000 0.492 25 R N -0.685 119.822 120.500 0.012 0.000 3.079 25 R HA -0.163 4.177 4.340 -0.000 0.000 0.254 25 R C 0.433 176.741 176.300 0.013 0.000 0.900 25 R CA 0.766 56.871 56.100 0.009 0.000 0.641 25 R CB -2.445 27.860 30.300 0.007 0.000 1.307 25 R HN 0.672 nan 8.270 nan 0.000 0.477 26 G N -0.433 108.377 108.800 0.017 0.000 2.795 26 G HA2 0.435 4.395 3.960 -0.000 0.000 0.267 26 G HA3 0.435 4.395 3.960 -0.000 0.000 0.267 26 G C 0.984 175.894 174.900 0.017 0.000 1.362 26 G CA 0.153 45.267 45.100 0.024 0.000 1.048 26 G HN 0.213 nan 8.290 nan 0.000 0.547 27 T N -4.479 110.088 114.554 0.022 0.000 3.037 27 T HA 0.370 4.720 4.350 -0.000 0.000 0.252 27 T C 1.707 176.423 174.700 0.026 0.000 1.073 27 T CA 1.183 63.291 62.100 0.014 0.000 1.091 27 T CB 0.349 69.218 68.868 0.001 0.000 0.935 27 T HN 2.149 nan 8.240 nan 0.000 0.488 28 G N 1.295 110.124 108.800 0.047 0.000 2.179 28 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 28 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 28 G C 0.619 175.570 174.900 0.084 0.000 0.990 28 G CA 0.308 45.439 45.100 0.052 0.000 0.646 28 G HN 0.544 nan 8.290 nan 0.000 0.517 29 E N -0.779 119.500 120.200 0.132 0.000 2.150 29 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 29 E C 2.379 179.121 176.600 0.237 0.000 0.985 29 E CA 1.395 57.918 56.400 0.204 0.000 0.814 29 E CB -0.133 29.703 29.700 0.226 0.000 0.752 29 E HN 0.499 nan 8.360 nan 0.000 0.466 30 M N 0.756 120.491 119.600 0.225 0.000 2.108 30 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 30 M C 2.027 178.311 176.300 -0.027 0.000 1.066 30 M CA 1.751 57.058 55.300 0.011 0.000 1.107 30 M CB -0.391 32.201 32.600 -0.014 0.000 1.356 30 M HN -0.059 nan 8.290 nan 0.000 0.406 31 T N 0.001 114.561 114.554 0.010 0.000 2.777 31 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 31 T C 1.766 176.455 174.700 -0.018 0.000 1.040 31 T CA 1.620 63.712 62.100 -0.013 0.000 1.141 31 T CB -0.192 68.677 68.868 0.002 0.000 0.868 31 T HN 0.527 nan 8.240 nan 0.000 0.444 32 Q N 0.370 120.181 119.800 0.018 0.000 2.046 32 Q HA 0.046 4.386 4.340 -0.000 0.000 0.200 32 Q C 2.351 178.339 176.000 -0.021 0.000 0.975 32 Q CA 0.960 56.777 55.803 0.023 0.000 0.836 32 Q CB -0.343 28.444 28.738 0.081 0.000 0.896 32 Q HN 0.412 nan 8.270 nan 0.000 0.428 33 L N 0.632 121.844 121.223 -0.020 0.000 1.956 33 L HA -0.268 4.072 4.340 -0.000 0.000 0.216 33 L C 2.211 178.976 176.870 -0.175 0.000 1.073 33 L CA 1.438 56.228 54.840 -0.083 0.000 0.762 33 L CB -0.294 41.708 42.059 -0.096 0.000 0.889 33 L HN 0.267 nan 8.230 nan 0.000 0.433 34 L N -0.345 120.760 121.223 -0.196 0.000 2.042 34 L HA -0.293 4.047 4.340 -0.000 0.000 0.210 34 L C 2.302 179.028 176.870 -0.240 0.000 1.076 34 L CA 1.911 56.590 54.840 -0.268 0.000 0.749 34 L CB -0.793 41.129 42.059 -0.228 0.000 0.893 34 L HN 0.445 nan 8.230 nan 0.000 0.432 35 N N -0.579 118.027 118.700 -0.156 0.000 2.149 35 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 35 N C 1.879 177.315 175.510 -0.123 0.000 1.019 35 N CA 1.487 54.464 53.050 -0.121 0.000 0.857 35 N CB 0.095 38.542 38.487 -0.065 0.000 0.997 35 N HN 0.129 nan 8.380 nan 0.000 0.426 36 S N -0.296 115.326 115.700 -0.130 0.000 2.387 36 S HA -0.015 4.455 4.470 -0.000 0.000 0.226 36 S C 1.632 176.120 174.600 -0.186 0.000 1.026 36 S CA 0.294 58.414 58.200 -0.133 0.000 0.972 36 S CB -0.277 62.850 63.200 -0.121 0.000 0.814 36 S HN 0.281 nan 8.310 nan 0.000 0.477 37 L N 1.621 122.686 121.223 -0.263 0.000 2.012 37 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 37 L C 2.343 179.030 176.870 -0.304 0.000 1.073 37 L CA 1.564 56.191 54.840 -0.356 0.000 0.748 37 L CB -1.039 40.696 42.059 -0.540 0.000 0.891 37 L HN 0.327 nan 8.230 nan 0.000 0.431 38 C N -1.003 118.118 119.300 -0.299 0.000 2.385 38 C HA -0.258 4.202 4.460 -0.000 0.000 0.275 38 C C 2.700 177.658 174.990 -0.054 0.000 1.207 38 C CA 1.676 60.549 59.018 -0.242 0.000 1.760 38 C CB -1.305 26.314 27.740 -0.201 0.000 2.051 38 C HN 0.628 nan 8.230 nan 0.000 0.467 39 T N 0.574 115.092 114.554 -0.061 0.000 2.759 39 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 39 T C 1.990 176.671 174.700 -0.032 0.000 1.042 39 T CA 1.693 63.778 62.100 -0.026 0.000 1.140 39 T CB -0.363 68.477 68.868 -0.046 0.000 0.864 39 T HN 0.684 nan 8.240 nan 0.000 0.455 40 A N 0.734 123.505 122.820 -0.081 0.000 1.873 40 A HA -0.023 4.296 4.320 -0.000 0.000 0.215 40 A C 2.573 180.146 177.584 -0.018 0.000 1.186 40 A CA 1.267 53.256 52.037 -0.080 0.000 0.616 40 A CB -0.996 17.913 19.000 -0.153 0.000 0.823 40 A HN 0.341 nan 8.150 nan 0.000 0.442 41 V N 0.459 120.380 119.914 0.013 0.000 2.233 41 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 41 V C 2.501 178.735 176.094 0.234 0.000 1.050 41 V CA 2.529 64.933 62.300 0.173 0.000 1.010 41 V CB -0.779 31.111 31.823 0.113 0.000 0.637 41 V HN 0.575 nan 8.190 nan 0.000 0.444 42 K N 0.166 120.701 120.400 0.226 0.000 2.034 42 K HA -0.258 4.062 4.320 -0.000 0.000 0.214 42 K C 2.291 178.920 176.600 0.048 0.000 1.051 42 K CA 1.808 58.184 56.287 0.148 0.000 0.931 42 K CB -0.596 31.969 32.500 0.109 0.000 0.715 42 K HN 0.494 nan 8.250 nan 0.000 0.446 43 A N 1.373 124.203 122.820 0.016 0.000 1.908 43 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 43 A C 2.180 179.722 177.584 -0.069 0.000 1.181 43 A CA 1.545 53.566 52.037 -0.027 0.000 0.627 43 A CB -0.653 18.328 19.000 -0.031 0.000 0.818 43 A HN 0.226 nan 8.150 nan 0.000 0.445 44 I N -0.912 119.603 120.570 -0.092 0.000 2.202 44 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 44 I C 2.772 178.659 176.117 -0.384 0.000 1.091 44 I CA 1.390 62.558 61.300 -0.220 0.000 1.368 44 I CB -0.389 37.473 38.000 -0.229 0.000 1.058 44 I HN 0.376 nan 8.210 nan 0.000 0.410 45 S N 0.034 115.525 115.700 -0.348 0.000 2.374 45 S HA -0.253 4.217 4.470 -0.000 0.000 0.227 45 S C 2.159 176.672 174.600 -0.144 0.000 1.037 45 S CA 2.458 60.499 58.200 -0.266 0.000 1.024 45 S CB -0.403 62.868 63.200 0.118 0.000 0.861 45 S HN 0.438 nan 8.310 nan 0.000 0.456 46 T N 1.268 115.767 114.554 -0.092 0.000 2.821 46 T HA 0.110 4.460 4.350 -0.000 0.000 0.267 46 T C 1.959 176.612 174.700 -0.078 0.000 1.046 46 T CA 1.207 63.268 62.100 -0.066 0.000 1.139 46 T CB -0.536 68.305 68.868 -0.044 0.000 0.871 46 T HN 0.531 nan 8.240 nan 0.000 0.454 47 A N 0.669 123.426 122.820 -0.104 0.000 1.898 47 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 47 A C 2.484 180.008 177.584 -0.100 0.000 1.181 47 A CA 1.388 53.369 52.037 -0.094 0.000 0.620 47 A CB -0.798 18.142 19.000 -0.100 0.000 0.819 47 A HN 0.386 nan 8.150 nan 0.000 0.442 48 V N -0.282 119.542 119.914 -0.151 0.000 2.379 48 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 48 V C 2.419 178.471 176.094 -0.069 0.000 1.044 48 V CA 1.934 64.159 62.300 -0.125 0.000 1.036 48 V CB -0.853 30.856 31.823 -0.190 0.000 0.664 48 V HN 0.496 nan 8.190 nan 0.000 0.453 49 R N 0.833 121.296 120.500 -0.062 0.000 2.316 49 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 49 R C 1.541 177.825 176.300 -0.027 0.000 1.137 49 R CA 1.348 57.429 56.100 -0.031 0.000 1.012 49 R CB -0.079 30.206 30.300 -0.025 0.000 0.859 49 R HN 0.706 nan 8.270 nan 0.000 0.474 50 K N -2.174 118.206 120.400 -0.033 0.000 2.761 50 K HA 0.239 4.559 4.320 -0.000 0.000 0.196 50 K C -0.352 176.233 176.600 -0.025 0.000 1.134 50 K CA -0.056 56.216 56.287 -0.025 0.000 1.082 50 K CB 1.098 33.584 32.500 -0.023 0.000 0.768 50 K HN -0.070 nan 8.250 nan 0.000 0.475 51 A N 1.109 123.911 122.820 -0.029 0.000 3.074 51 A HA 0.461 4.781 4.320 -0.000 0.000 0.251 51 A C 0.906 178.480 177.584 -0.016 0.000 1.695 51 A CA 0.215 52.237 52.037 -0.026 0.000 1.343 51 A CB -0.561 18.419 19.000 -0.034 0.000 1.078 51 A HN 0.633 nan 8.150 nan 0.000 0.644 52 G N -0.600 108.192 108.800 -0.013 0.000 3.668 52 G HA2 0.253 4.213 3.960 -0.000 0.000 0.185 52 G HA3 0.253 4.213 3.960 -0.000 0.000 0.185 52 G C 0.025 174.921 174.900 -0.008 0.000 1.159 52 G CA -0.220 44.875 45.100 -0.008 0.000 0.875 52 G HN 0.371 nan 8.290 nan 0.000 0.689 53 I N 2.312 122.876 120.570 -0.010 0.000 2.291 53 I HA 0.640 4.810 4.170 -0.000 0.000 0.290 53 I C 0.324 176.435 176.117 -0.009 0.000 1.050 53 I CA -0.324 60.971 61.300 -0.009 0.000 1.245 53 I CB 1.356 39.349 38.000 -0.011 0.000 1.405 53 I HN 0.177 nan 8.210 nan 0.000 0.478 73 L N 3.398 124.619 121.223 -0.003 0.000 2.119 73 L HA -0.329 4.011 4.340 -0.000 0.000 0.226 73 L C 1.099 177.966 176.870 -0.005 0.000 1.093 73 L CA 3.022 57.856 54.840 -0.011 0.000 0.806 73 L CB -0.803 41.245 42.059 -0.018 0.000 0.902 73 L HN 0.497 nan 8.230 nan 0.000 0.444 74 D N -1.296 119.108 120.400 0.007 0.000 2.268 74 D HA -0.287 4.353 4.640 -0.000 0.000 0.189 74 D C 2.142 178.454 176.300 0.020 0.000 1.010 74 D CA 2.243 56.255 54.000 0.020 0.000 0.862 74 D CB -0.621 40.192 40.800 0.021 0.000 0.943 74 D HN 0.325 nan 8.370 nan 0.000 0.451 75 V N 0.459 120.381 119.914 0.013 0.000 2.287 75 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 75 V C 2.364 178.464 176.094 0.009 0.000 1.053 75 V CA 1.622 63.930 62.300 0.013 0.000 1.027 75 V CB -0.698 31.129 31.823 0.007 0.000 0.646 75 V HN 0.247 nan 8.190 nan 0.000 0.447 76 L N 0.316 121.538 121.223 -0.002 0.000 1.989 76 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 76 L C 2.654 179.518 176.870 -0.010 0.000 1.071 76 L CA 2.338 57.172 54.840 -0.010 0.000 0.749 76 L CB -0.412 41.635 42.059 -0.021 0.000 0.890 76 L HN 0.422 nan 8.230 nan 0.000 0.431 77 S N 0.212 115.905 115.700 -0.011 0.000 2.372 77 S HA -0.277 4.193 4.470 -0.000 0.000 0.227 77 S C 1.690 176.299 174.600 0.015 0.000 1.044 77 S CA 1.882 60.077 58.200 -0.009 0.000 1.050 77 S CB -0.910 62.291 63.200 0.003 0.000 0.901 77 S HN 0.598 nan 8.310 nan 0.000 0.447 78 N N 1.753 120.481 118.700 0.047 0.000 2.039 78 N HA -0.129 4.611 4.740 -0.000 0.000 0.193 78 N C 1.101 176.658 175.510 0.078 0.000 1.044 78 N CA 1.806 54.916 53.050 0.100 0.000 0.847 78 N CB -0.558 37.983 38.487 0.090 0.000 1.030 78 N HN 0.171 nan 8.380 nan 0.000 0.422 79 D N -0.120 120.304 120.400 0.040 0.000 2.182 79 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 79 D C 1.873 178.174 176.300 0.002 0.000 0.986 79 D CA 0.492 54.506 54.000 0.023 0.000 0.847 79 D CB -0.393 40.413 40.800 0.009 0.000 0.942 79 D HN 0.265 nan 8.370 nan 0.000 0.467 80 L N 0.333 121.547 121.223 -0.014 0.000 2.027 80 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 80 L C 2.174 178.998 176.870 -0.076 0.000 1.074 80 L CA 1.301 56.115 54.840 -0.043 0.000 0.745 80 L CB -0.406 41.624 42.059 -0.047 0.000 0.898 80 L HN -0.091 nan 8.230 nan 0.000 0.433 81 V N -0.395 119.459 119.914 -0.099 0.000 2.307 81 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 81 V C 2.499 178.494 176.094 -0.166 0.000 1.045 81 V CA 2.059 64.216 62.300 -0.239 0.000 1.024 81 V CB -0.537 30.976 31.823 -0.516 0.000 0.651 81 V HN 0.392 nan 8.190 nan 0.000 0.449 82 I N 0.364 120.943 120.570 0.015 0.000 2.163 82 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 82 I C 2.525 178.638 176.117 -0.007 0.000 1.085 82 I CA 1.655 63.008 61.300 0.088 0.000 1.347 82 I CB -0.487 37.584 38.000 0.118 0.000 1.044 82 I HN 0.390 nan 8.210 nan 0.000 0.408 83 N N 0.453 119.133 118.700 -0.033 0.000 2.084 83 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 83 N C 2.014 177.468 175.510 -0.093 0.000 1.030 83 N CA 2.114 55.129 53.050 -0.058 0.000 0.849 83 N CB -0.167 38.290 38.487 -0.050 0.000 1.012 83 N HN 0.348 nan 8.380 nan 0.000 0.423 84 V N -0.084 119.765 119.914 -0.108 0.000 2.343 84 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 84 V C 2.310 178.318 176.094 -0.144 0.000 1.051 84 V CA 1.375 63.597 62.300 -0.129 0.000 1.036 84 V CB -1.017 30.721 31.823 -0.141 0.000 0.654 84 V HN 0.157 nan 8.190 nan 0.000 0.451 85 L N -0.461 120.678 121.223 -0.140 0.000 2.141 85 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 85 L C 2.934 179.746 176.870 -0.097 0.000 1.094 85 L CA 1.774 56.546 54.840 -0.113 0.000 0.763 85 L CB -0.674 41.335 42.059 -0.084 0.000 0.908 85 L HN 0.335 nan 8.230 nan 0.000 0.437 86 K N -0.022 120.318 120.400 -0.100 0.000 2.002 86 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 86 K C 2.132 178.566 176.600 -0.276 0.000 1.048 86 K CA 1.578 57.790 56.287 -0.125 0.000 0.930 86 K CB -0.265 32.181 32.500 -0.090 0.000 0.714 86 K HN 0.148 nan 8.250 nan 0.000 0.438 87 S N 1.375 116.884 115.700 -0.317 0.000 2.500 87 S HA -0.093 4.377 4.470 -0.000 0.000 0.239 87 S C 1.969 176.186 174.600 -0.639 0.000 0.989 87 S CA 1.270 59.152 58.200 -0.530 0.000 0.951 87 S CB -0.265 62.750 63.200 -0.308 0.000 0.759 87 S HN 0.415 nan 8.310 nan 0.000 0.523 88 S N 0.949 116.442 115.700 -0.345 0.000 2.423 88 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 88 S C 0.663 175.263 174.600 0.001 0.000 1.014 88 S CA 0.274 58.386 58.200 -0.147 0.000 0.965 88 S CB -0.826 62.335 63.200 -0.066 0.000 0.785 88 S HN 0.395 nan 8.310 nan 0.000 0.495 89 F N -0.026 119.932 119.950 0.013 0.000 3.080 89 F HA -0.205 4.322 4.527 -0.000 0.000 0.292 89 F C 1.080 176.897 175.800 0.029 0.000 0.891 89 F CA 0.272 58.282 58.000 0.015 0.000 1.086 89 F CB -1.826 37.178 39.000 0.007 0.000 1.095 89 F HN 0.437 nan 8.300 nan 0.000 0.633 90 A N -1.918 120.995 122.820 0.155 0.000 2.474 90 A HA 0.407 4.727 4.320 -0.000 0.000 0.221 90 A C 1.041 178.735 177.584 0.184 0.000 1.298 90 A CA 0.670 52.816 52.037 0.180 0.000 1.008 90 A CB 0.195 19.331 19.000 0.227 0.000 1.217 90 A HN 0.396 nan 8.150 nan 0.000 0.553 91 T N -3.832 110.796 114.554 0.124 0.000 2.880 91 T HA 0.496 4.846 4.350 -0.000 0.000 0.279 91 T C 0.796 175.549 174.700 0.089 0.000 0.990 91 T CA 0.156 62.330 62.100 0.123 0.000 0.938 91 T CB 1.337 70.259 68.868 0.091 0.000 1.206 91 T HN 1.188 nan 8.240 nan 0.000 0.573 92 C N -1.602 117.749 119.300 0.084 0.000 5.468 92 C HA 0.454 4.914 4.460 -0.000 0.000 0.418 92 C C -0.557 174.466 174.990 0.054 0.000 1.014 92 C CA -0.228 58.825 59.018 0.058 0.000 2.406 92 C CB -0.432 27.335 27.740 0.045 0.000 2.716 92 C HN 0.713 nan 8.230 nan 0.000 0.410 93 V N 2.704 122.661 119.914 0.073 0.000 2.638 93 V HA 0.685 4.805 4.120 -0.000 0.000 0.306 93 V C -0.852 175.290 176.094 0.080 0.000 1.052 93 V CA -0.211 62.124 62.300 0.059 0.000 0.885 93 V CB 1.789 33.644 31.823 0.053 0.000 0.999 93 V HN 0.446 nan 8.190 nan 0.000 0.424 94 L N 4.688 125.940 121.223 0.048 0.000 2.409 94 L HA 0.716 5.056 4.340 -0.000 0.000 0.272 94 L C -1.052 175.755 176.870 -0.105 0.000 0.980 94 L CA -0.857 54.007 54.840 0.040 0.000 0.826 94 L CB 2.259 44.383 42.059 0.110 0.000 1.268 94 L HN 0.346 nan 8.230 nan 0.000 0.407 95 V N 1.594 121.384 119.914 -0.207 0.000 2.350 95 V HA 0.469 4.589 4.120 -0.000 0.000 0.285 95 V C -0.022 175.721 176.094 -0.585 0.000 1.014 95 V CA -0.261 61.886 62.300 -0.254 0.000 0.831 95 V CB 1.671 33.454 31.823 -0.066 0.000 1.000 95 V HN 0.795 nan 8.190 nan 0.000 0.433 96 T N 2.783 116.971 114.554 -0.610 0.000 2.885 96 T HA 0.271 4.621 4.350 -0.000 0.000 0.285 96 T C 1.051 175.403 174.700 -0.580 0.000 1.019 96 T CA -0.400 61.209 62.100 -0.818 0.000 1.010 96 T CB 2.423 70.913 68.868 -0.630 0.000 1.022 96 T HN 0.808 nan 8.240 nan 0.000 0.466 97 E N 1.293 121.013 120.200 -0.800 0.000 2.070 97 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 97 E C 1.376 177.806 176.600 -0.283 0.000 1.004 97 E CA 1.376 57.379 56.400 -0.662 0.000 0.805 97 E CB 0.197 29.662 29.700 -0.391 0.000 0.744 97 E HN 0.528 nan 8.360 nan 0.000 0.451 98 E N 0.671 120.754 120.200 -0.196 0.000 2.347 98 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 98 E C -0.050 176.514 176.600 -0.060 0.000 1.008 98 E CA 0.590 56.929 56.400 -0.101 0.000 0.852 98 E CB -0.004 29.666 29.700 -0.050 0.000 0.783 98 E HN 0.300 nan 8.360 nan 0.000 0.505 99 D N 0.850 121.225 120.400 -0.040 0.000 2.217 99 D HA 0.054 4.694 4.640 -0.000 0.000 0.243 99 D C 0.983 177.368 176.300 0.141 0.000 1.054 99 D CA -0.232 53.778 54.000 0.017 0.000 0.838 99 D CB 2.178 42.966 40.800 -0.019 0.000 1.162 99 D HN -0.116 nan 8.370 nan 0.000 0.472 100 K N 2.368 122.836 120.400 0.114 0.000 2.044 100 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 100 K C 0.196 176.869 176.600 0.122 0.000 1.049 100 K CA 1.272 57.656 56.287 0.162 0.000 0.927 100 K CB 0.200 32.745 32.500 0.076 0.000 0.713 100 K HN 0.249 nan 8.250 nan 0.000 0.443 101 N N -0.925 117.798 118.700 0.039 0.000 2.459 101 N HA 0.344 5.084 4.740 -0.000 0.000 0.288 101 N C -1.277 174.206 175.510 -0.046 0.000 1.186 101 N CA -0.215 52.825 53.050 -0.016 0.000 0.917 101 N CB 1.706 40.188 38.487 -0.009 0.000 1.219 101 N HN 0.308 nan 8.380 nan 0.000 0.525 102 A N 0.417 123.196 122.820 -0.067 0.000 2.346 102 A HA 0.472 4.792 4.320 -0.000 0.000 0.252 102 A C -0.415 177.146 177.584 -0.038 0.000 1.089 102 A CA 0.021 52.018 52.037 -0.068 0.000 0.797 102 A CB -0.165 18.802 19.000 -0.056 0.000 1.047 102 A HN 0.579 nan 8.150 nan 0.000 0.494 103 I N 1.254 121.806 120.570 -0.030 0.000 2.339 103 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 103 I C -0.547 175.575 176.117 0.008 0.000 0.994 103 I CA 0.004 61.299 61.300 -0.007 0.000 1.191 103 I CB 1.474 39.476 38.000 0.003 0.000 1.343 103 I HN 0.304 nan 8.210 nan 0.000 0.458 104 I N 7.141 127.716 120.570 0.009 0.000 2.312 104 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 104 I C 0.136 176.264 176.117 0.018 0.000 1.008 104 I CA -0.721 60.588 61.300 0.015 0.000 1.226 104 I CB 1.252 39.257 38.000 0.009 0.000 1.371 104 I HN 0.131 nan 8.210 nan 0.000 0.468 105 V N 6.712 126.641 119.914 0.025 0.000 2.585 105 V HA -0.029 4.091 4.120 -0.000 0.000 0.296 105 V C 0.733 176.841 176.094 0.024 0.000 1.035 105 V CA -0.445 61.869 62.300 0.024 0.000 1.084 105 V CB 0.016 31.857 31.823 0.031 0.000 0.953 105 V HN 0.668 nan 8.190 nan 0.000 0.483 106 E N 6.720 126.932 120.200 0.021 0.000 2.442 106 E HA 0.034 4.384 4.350 -0.000 0.000 0.262 106 E C -1.655 174.969 176.600 0.040 0.000 1.004 106 E CA -0.788 55.628 56.400 0.026 0.000 0.928 106 E CB 0.083 29.797 29.700 0.023 0.000 0.937 106 E HN 0.432 nan 8.360 nan 0.000 0.446 107 P HA -0.269 nan 4.420 nan 0.000 0.216 107 P C 0.921 178.258 177.300 0.062 0.000 1.153 107 P CA 1.415 64.540 63.100 0.042 0.000 0.858 107 P CB 0.089 31.805 31.700 0.028 0.000 0.789 108 E N 0.648 120.890 120.200 0.070 0.000 2.171 108 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 108 E C 1.219 177.932 176.600 0.187 0.000 0.997 108 E CA 1.477 57.936 56.400 0.098 0.000 0.810 108 E CB -0.751 29.005 29.700 0.093 0.000 0.738 108 E HN 0.339 nan 8.360 nan 0.000 0.467 109 K N 0.196 120.707 120.400 0.185 0.000 2.374 109 K HA 0.199 4.519 4.320 -0.000 0.000 0.202 109 K C 0.514 177.226 176.600 0.187 0.000 1.040 109 K CA -0.332 56.116 56.287 0.268 0.000 1.085 109 K CB 0.704 33.234 32.500 0.050 0.000 0.873 109 K HN -0.048 nan 8.250 nan 0.000 0.539 110 R N 0.456 121.028 120.500 0.119 0.000 2.784 110 R HA 0.205 4.545 4.340 -0.000 0.000 0.266 110 R C 0.461 176.815 176.300 0.090 0.000 1.044 110 R CA 0.293 56.442 56.100 0.082 0.000 1.151 110 R CB 0.725 31.055 30.300 0.050 0.000 1.037 110 R HN 0.160 nan 8.270 nan 0.000 0.478 111 G N -0.329 108.506 108.800 0.059 0.000 2.721 111 G HA2 0.158 4.118 3.960 -0.000 0.000 0.296 111 G HA3 0.158 4.118 3.960 -0.000 0.000 0.296 111 G C -0.330 174.542 174.900 -0.048 0.000 1.383 111 G CA -0.671 44.443 45.100 0.023 0.000 0.788 111 G HN 0.584 nan 8.290 nan 0.000 0.500 112 K N -1.117 119.171 120.400 -0.187 0.000 2.525 112 K HA 0.123 4.443 4.320 -0.000 0.000 0.192 112 K C -0.612 175.781 176.600 -0.345 0.000 1.029 112 K CA 0.449 56.546 56.287 -0.317 0.000 1.029 112 K CB -0.098 32.136 32.500 -0.443 0.000 0.814 112 K HN 0.309 nan 8.250 nan 0.000 0.503 113 Y N 0.537 120.872 120.300 0.058 0.000 2.457 113 Y HA 0.391 4.941 4.550 0.000 0.000 0.333 113 Y C -0.110 175.841 175.900 0.085 0.000 1.119 113 Y CA -1.473 56.670 58.100 0.072 0.000 1.143 113 Y CB 1.933 40.429 38.460 0.060 0.000 1.230 113 Y HN -0.310 nan 8.280 nan 0.000 0.469 114 V N 3.365 123.480 119.914 0.334 0.000 2.409 114 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 114 V C -0.831 175.403 176.094 0.233 0.000 1.020 114 V CA -0.884 61.565 62.300 0.249 0.000 0.848 114 V CB 1.341 33.323 31.823 0.266 0.000 0.990 114 V HN 0.515 nan 8.190 nan 0.000 0.430 115 V N 3.378 123.420 119.914 0.214 0.000 2.487 115 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 115 V C -0.167 176.082 176.094 0.259 0.000 1.028 115 V CA -0.497 61.951 62.300 0.245 0.000 0.860 115 V CB 1.645 33.639 31.823 0.284 0.000 0.991 115 V HN 0.948 nan 8.190 nan 0.000 0.427 116 C N 5.762 125.198 119.300 0.226 0.000 2.376 116 C HA 0.958 5.418 4.460 -0.000 0.000 0.335 116 C C -0.330 174.837 174.990 0.294 0.000 1.229 116 C CA -0.758 58.343 59.018 0.139 0.000 1.867 116 C CB 0.081 27.943 27.740 0.204 0.000 2.319 116 C HN 0.900 nan 8.230 nan 0.000 0.515 117 F N 0.090 120.104 119.950 0.106 0.000 2.703 117 F HA 0.580 5.107 4.527 -0.000 0.000 0.308 117 F C -1.287 174.506 175.800 -0.010 0.000 1.126 117 F CA -1.072 57.000 58.000 0.119 0.000 0.959 117 F CB 0.888 39.965 39.000 0.129 0.000 1.297 117 F HN 0.400 nan 8.300 nan 0.000 0.441 118 D N 4.027 124.624 120.400 0.327 0.000 2.349 118 D HA 0.395 5.035 4.640 -0.000 0.000 0.232 118 D C -1.860 174.622 176.300 0.303 0.000 1.071 118 D CA -2.729 51.387 54.000 0.194 0.000 0.832 118 D CB 2.227 43.168 40.800 0.236 0.000 1.086 118 D HN 0.323 nan 8.370 nan 0.000 0.504 119 P HA 0.010 nan 4.420 nan 0.000 0.219 119 P C 0.078 177.489 177.300 0.186 0.000 1.150 119 P CA 0.288 63.540 63.100 0.254 0.000 0.814 119 P CB 0.834 32.677 31.700 0.239 0.000 0.787 120 L N -0.372 120.948 121.223 0.162 0.000 2.710 120 L HA 0.400 4.740 4.340 -0.000 0.000 0.262 120 L C -1.832 175.112 176.870 0.123 0.000 0.940 120 L CA -0.448 54.483 54.840 0.151 0.000 0.944 120 L CB 2.074 44.190 42.059 0.096 0.000 1.348 120 L HN -0.340 nan 8.230 nan 0.000 0.425 121 D N 3.626 124.106 120.400 0.135 0.000 2.233 121 D HA 0.630 5.270 4.640 -0.000 0.000 0.240 121 D C 0.843 177.192 176.300 0.083 0.000 1.074 121 D CA 0.979 55.039 54.000 0.101 0.000 0.838 121 D CB 1.329 42.183 40.800 0.090 0.000 1.124 121 D HN 0.960 nan 8.370 nan 0.000 0.475 122 G N 2.764 111.606 108.800 0.070 0.000 2.248 122 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.263 122 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.263 122 G C 1.130 176.065 174.900 0.058 0.000 1.082 122 G CA 0.423 45.560 45.100 0.062 0.000 0.863 122 G HN 0.465 nan 8.290 nan 0.000 0.495 123 S N 0.306 116.039 115.700 0.055 0.000 2.387 123 S HA -0.209 4.261 4.470 -0.000 0.000 0.230 123 S C 2.687 177.309 174.600 0.037 0.000 1.035 123 S CA 2.138 60.364 58.200 0.043 0.000 1.014 123 S CB -0.325 62.897 63.200 0.036 0.000 0.836 123 S HN 1.333 nan 8.310 nan 0.000 0.466 124 S N 2.657 118.381 115.700 0.041 0.000 2.400 124 S HA -0.087 4.383 4.470 -0.000 0.000 0.232 124 S C 1.475 176.099 174.600 0.039 0.000 1.025 124 S CA 0.869 59.093 58.200 0.039 0.000 0.993 124 S CB -0.541 62.687 63.200 0.046 0.000 0.808 124 S HN 0.479 nan 8.310 nan 0.000 0.478 125 N N 1.339 120.065 118.700 0.044 0.000 2.573 125 N HA 0.113 4.853 4.740 -0.000 0.000 0.187 125 N C 1.277 176.808 175.510 0.035 0.000 1.107 125 N CA 0.660 53.734 53.050 0.041 0.000 0.918 125 N CB -0.225 38.288 38.487 0.043 0.000 0.966 125 N HN 0.534 nan 8.380 nan 0.000 0.448 126 I N 0.397 120.986 120.570 0.031 0.000 2.761 126 I HA -0.144 4.026 4.170 -0.000 0.000 0.261 126 I C 1.393 177.521 176.117 0.018 0.000 1.198 126 I CA 0.751 62.066 61.300 0.024 0.000 1.482 126 I CB -0.099 37.910 38.000 0.015 0.000 1.100 126 I HN -0.031 nan 8.210 nan 0.000 0.445 127 D N 0.869 121.280 120.400 0.019 0.000 2.183 127 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 127 D C 1.763 178.073 176.300 0.016 0.000 0.969 127 D CA 1.240 55.249 54.000 0.016 0.000 0.842 127 D CB 0.089 40.900 40.800 0.017 0.000 0.957 127 D HN 0.444 nan 8.370 nan 0.000 0.484 128 C N 0.312 119.624 119.300 0.020 0.000 2.754 128 C HA 0.304 4.764 4.460 -0.000 0.000 0.276 128 C C 1.419 176.420 174.990 0.019 0.000 1.264 128 C CA -0.477 58.553 59.018 0.020 0.000 1.700 128 C CB -1.190 26.565 27.740 0.025 0.000 1.885 128 C HN 0.358 nan 8.230 nan 0.000 0.607 129 L N -0.059 121.175 121.223 0.019 0.000 3.898 129 L HA -0.154 4.186 4.340 -0.000 0.000 0.407 129 L C 0.067 176.951 176.870 0.024 0.000 1.207 129 L CA -0.242 54.610 54.840 0.020 0.000 0.931 129 L CB -1.292 40.775 42.059 0.015 0.000 2.014 129 L HN 0.275 nan 8.230 nan 0.000 0.858 130 V N 0.355 120.285 119.914 0.027 0.000 2.614 130 V HA 0.121 4.241 4.120 -0.000 0.000 0.291 130 V C 1.139 177.256 176.094 0.038 0.000 1.049 130 V CA 0.259 62.575 62.300 0.027 0.000 1.038 130 V CB 1.612 33.450 31.823 0.026 0.000 0.980 130 V HN 0.372 nan 8.190 nan 0.000 0.481 131 S N 6.630 122.348 115.700 0.031 0.000 2.555 131 S HA 0.277 4.747 4.470 -0.000 0.000 0.293 131 S C -0.009 174.623 174.600 0.052 0.000 1.248 131 S CA -0.173 58.052 58.200 0.043 0.000 1.096 131 S CB -0.467 62.742 63.200 0.015 0.000 0.881 131 S HN 0.563 nan 8.310 nan 0.000 0.498 132 I N 0.117 120.756 120.570 0.115 0.000 3.449 132 I HA 1.053 5.223 4.170 -0.000 0.000 0.294 132 I C 0.555 176.788 176.117 0.193 0.000 1.163 132 I CA -1.240 60.145 61.300 0.142 0.000 1.010 132 I CB 1.493 39.594 38.000 0.168 0.000 1.307 132 I HN 0.606 nan 8.210 nan 0.000 0.518 133 G N -0.224 108.703 108.800 0.212 0.000 2.495 133 G HA2 0.551 4.511 3.960 -0.000 0.000 0.294 133 G HA3 0.551 4.511 3.960 -0.000 0.000 0.294 133 G C -1.699 173.334 174.900 0.222 0.000 1.397 133 G CA -0.563 44.606 45.100 0.115 0.000 0.790 133 G HN 0.638 nan 8.290 nan 0.000 0.486 134 T N 0.804 115.467 114.554 0.183 0.000 2.812 134 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 134 T C -0.252 174.599 174.700 0.252 0.000 0.990 134 T CA -0.115 62.133 62.100 0.247 0.000 0.960 134 T CB 1.062 70.094 68.868 0.273 0.000 0.948 134 T HN 0.445 nan 8.240 nan 0.000 0.438 135 I N 4.345 125.062 120.570 0.246 0.000 2.474 135 I HA 0.703 4.873 4.170 -0.000 0.000 0.294 135 I C -0.742 175.529 176.117 0.257 0.000 1.005 135 I CA -1.135 60.264 61.300 0.165 0.000 1.113 135 I CB 1.404 39.461 38.000 0.096 0.000 1.289 135 I HN 0.635 nan 8.210 nan 0.000 0.436 136 F N 2.620 122.644 119.950 0.123 0.000 2.626 136 F HA 0.953 5.480 4.527 -0.000 0.000 0.311 136 F C -0.386 175.428 175.800 0.024 0.000 1.088 136 F CA -1.011 57.060 58.000 0.119 0.000 0.949 136 F CB 1.615 40.642 39.000 0.047 0.000 1.322 136 F HN 0.431 nan 8.300 nan 0.000 0.461 137 G N 1.907 110.788 108.800 0.135 0.000 2.701 137 G HA2 0.674 4.634 3.960 -0.000 0.000 0.300 137 G HA3 0.674 4.634 3.960 -0.000 0.000 0.300 137 G C -1.930 172.934 174.900 -0.061 0.000 1.410 137 G CA -0.922 44.109 45.100 -0.115 0.000 1.014 137 G HN 0.795 nan 8.290 nan 0.000 0.509 138 I N 1.497 121.965 120.570 -0.170 0.000 2.406 138 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 138 I C -0.938 175.074 176.117 -0.175 0.000 0.999 138 I CA -0.806 60.427 61.300 -0.111 0.000 1.124 138 I CB 1.790 39.711 38.000 -0.132 0.000 1.289 138 I HN 0.346 nan 8.210 nan 0.000 0.441 139 Y N 3.997 124.339 120.300 0.070 0.000 2.621 139 Y HA 0.606 5.156 4.550 0.000 0.000 0.334 139 Y C 0.017 176.052 175.900 0.225 0.000 1.074 139 Y CA -1.075 57.082 58.100 0.095 0.000 1.149 139 Y CB 1.569 40.070 38.460 0.069 0.000 1.302 139 Y HN 0.420 nan 8.280 nan 0.000 0.501 140 R N 1.555 122.292 120.500 0.395 0.000 2.387 140 R HA 0.319 4.659 4.340 -0.000 0.000 0.314 140 R C -0.882 175.500 176.300 0.137 0.000 0.958 140 R CA -0.857 55.418 56.100 0.293 0.000 0.846 140 R CB 0.850 31.294 30.300 0.241 0.000 1.147 140 R HN 0.611 nan 8.270 nan 0.000 0.447 141 K N 4.131 124.573 120.400 0.069 0.000 2.315 141 K HA 0.043 4.363 4.320 -0.000 0.000 0.291 141 K C -0.109 176.491 176.600 -0.000 0.000 1.074 141 K CA -0.073 56.228 56.287 0.024 0.000 0.936 141 K CB 0.490 32.997 32.500 0.011 0.000 1.049 141 K HN 0.645 nan 8.250 nan 0.000 0.471 142 N N 1.321 120.019 118.700 -0.003 0.000 2.333 142 N HA -0.085 4.655 4.740 -0.000 0.000 0.178 142 N C 0.404 175.906 175.510 -0.013 0.000 1.018 142 N CA 0.430 53.477 53.050 -0.006 0.000 0.882 142 N CB 0.152 38.636 38.487 -0.004 0.000 0.984 142 N HN 0.600 nan 8.380 nan 0.000 0.434 143 S N 0.292 115.982 115.700 -0.017 0.000 2.632 143 S HA 0.168 4.638 4.470 -0.000 0.000 0.267 143 S C 1.386 175.977 174.600 -0.015 0.000 1.276 143 S CA -0.378 57.812 58.200 -0.016 0.000 0.998 143 S CB 1.255 64.443 63.200 -0.020 0.000 0.953 143 S HN 0.276 nan 8.310 nan 0.000 0.547 144 T N -1.504 113.042 114.554 -0.013 0.000 3.067 144 T HA 0.037 4.387 4.350 -0.000 0.000 0.261 144 T C 0.567 175.261 174.700 -0.010 0.000 1.110 144 T CA 0.332 62.425 62.100 -0.012 0.000 1.113 144 T CB -0.705 68.157 68.868 -0.010 0.000 0.917 144 T HN 0.811 nan 8.240 nan 0.000 0.499 145 D N 1.366 121.760 120.400 -0.010 0.000 2.440 145 D HA 0.147 4.787 4.640 -0.000 0.000 0.269 145 D C 0.067 176.363 176.300 -0.007 0.000 1.249 145 D CA -0.629 53.366 54.000 -0.008 0.000 1.055 145 D CB 0.549 41.344 40.800 -0.009 0.000 1.104 145 D HN 0.089 nan 8.370 nan 0.000 0.561 146 E N 0.161 120.358 120.200 -0.005 0.000 2.465 146 E HA 0.112 4.462 4.350 -0.000 0.000 0.260 146 E C -2.270 174.328 176.600 -0.002 0.000 0.980 146 E CA -0.968 55.431 56.400 -0.002 0.000 0.927 146 E CB 0.184 29.883 29.700 -0.002 0.000 0.934 146 E HN 0.080 nan 8.360 nan 0.000 0.459 147 P HA 0.003 nan 4.420 nan 0.000 0.265 147 P C -1.309 175.991 177.300 0.001 0.000 1.187 147 P CA 0.391 63.493 63.100 0.004 0.000 0.766 147 P CB 0.764 32.472 31.700 0.013 0.000 0.820 148 S N 0.001 115.700 115.700 -0.003 0.000 2.611 148 S HA 0.258 4.728 4.470 -0.000 0.000 0.268 148 S C 0.703 175.294 174.600 -0.014 0.000 1.156 148 S CA -0.907 57.288 58.200 -0.009 0.000 0.817 148 S CB 1.075 64.267 63.200 -0.012 0.000 1.122 148 S HN 0.354 nan 8.310 nan 0.000 0.466 149 E N 0.988 121.175 120.200 -0.022 0.000 2.114 149 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 149 E C 1.485 178.064 176.600 -0.035 0.000 1.008 149 E CA 1.792 58.173 56.400 -0.032 0.000 0.810 149 E CB -0.326 29.349 29.700 -0.041 0.000 0.739 149 E HN 0.568 nan 8.360 nan 0.000 0.456 150 K N 0.617 120.996 120.400 -0.035 0.000 2.089 150 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 150 K C 1.788 178.349 176.600 -0.064 0.000 1.048 150 K CA 1.639 57.899 56.287 -0.045 0.000 0.926 150 K CB -0.138 32.340 32.500 -0.037 0.000 0.714 150 K HN 0.186 nan 8.250 nan 0.000 0.448 151 D N 0.437 120.806 120.400 -0.051 0.000 2.182 151 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 151 D C 1.754 177.990 176.300 -0.106 0.000 0.986 151 D CA 1.341 55.301 54.000 -0.065 0.000 0.847 151 D CB -0.010 40.778 40.800 -0.020 0.000 0.942 151 D HN 0.282 nan 8.370 nan 0.000 0.467 152 A N 0.511 123.301 122.820 -0.051 0.000 2.119 152 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 152 A C 1.777 179.317 177.584 -0.074 0.000 1.152 152 A CA 0.087 52.121 52.037 -0.005 0.000 0.708 152 A CB -0.325 18.706 19.000 0.051 0.000 0.805 152 A HN 0.170 nan 8.150 nan 0.000 0.460 153 L N 1.085 122.246 121.223 -0.102 0.000 2.912 153 L HA 0.071 4.411 4.340 -0.000 0.000 0.246 153 L C 0.095 176.868 176.870 -0.161 0.000 1.371 153 L CA -0.044 54.739 54.840 -0.095 0.000 1.196 153 L CB -0.678 41.342 42.059 -0.065 0.000 1.596 153 L HN 0.485 nan 8.230 nan 0.000 0.429 154 Q N 0.382 119.987 119.800 -0.324 0.000 2.248 154 Q HA 0.433 4.773 4.340 -0.000 0.000 0.263 154 Q C -2.344 173.554 176.000 -0.171 0.000 1.007 154 Q CA -2.068 53.495 55.803 -0.400 0.000 0.877 154 Q CB 1.578 29.787 28.738 -0.882 0.000 1.315 154 Q HN 0.022 nan 8.270 nan 0.000 0.454 155 P HA 0.011 nan 4.420 nan 0.000 0.275 155 P C 0.475 177.911 177.300 0.227 0.000 1.228 155 P CA 0.060 63.207 63.100 0.079 0.000 0.786 155 P CB 0.611 32.342 31.700 0.052 0.000 0.927 156 G N 2.304 111.236 108.800 0.219 0.000 2.485 156 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.221 156 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.221 156 G C 1.641 176.683 174.900 0.235 0.000 1.115 156 G CA 0.619 45.852 45.100 0.220 0.000 0.751 156 G HN 0.375 nan 8.290 nan 0.000 0.567 157 R N 0.936 121.561 120.500 0.207 0.000 2.139 157 R HA -0.041 4.299 4.340 -0.000 0.000 0.243 157 R C 2.056 178.504 176.300 0.246 0.000 1.145 157 R CA 1.372 57.597 56.100 0.208 0.000 0.976 157 R CB -0.482 29.896 30.300 0.130 0.000 0.866 157 R HN 0.286 nan 8.270 nan 0.000 0.449 158 N N 0.025 118.880 118.700 0.259 0.000 2.494 158 N HA -0.029 4.711 4.740 -0.000 0.000 0.182 158 N C -0.014 175.691 175.510 0.325 0.000 1.076 158 N CA 0.249 53.461 53.050 0.270 0.000 0.908 158 N CB -0.026 38.575 38.487 0.189 0.000 0.967 158 N HN 0.203 nan 8.380 nan 0.000 0.449 159 L N 0.107 121.456 121.223 0.210 0.000 2.492 159 L HA -0.053 4.287 4.340 -0.000 0.000 0.280 159 L C 1.731 178.528 176.870 -0.123 0.000 1.240 159 L CA 0.132 54.857 54.840 -0.193 0.000 0.831 159 L CB 0.701 42.305 42.059 -0.759 0.000 1.100 159 L HN -0.103 nan 8.230 nan 0.000 0.505 160 V N 0.542 120.363 119.914 -0.155 0.000 3.570 160 V HA 0.536 4.656 4.120 -0.000 0.000 0.257 160 V C 0.374 176.426 176.094 -0.070 0.000 1.272 160 V CA 0.847 63.139 62.300 -0.014 0.000 1.079 160 V CB 0.849 32.713 31.823 0.070 0.000 0.829 160 V HN 0.765 nan 8.190 nan 0.000 0.454 161 A N -0.154 122.517 122.820 -0.249 0.000 2.547 161 A HA 0.972 5.292 4.320 -0.000 0.000 0.297 161 A C -0.620 176.812 177.584 -0.254 0.000 1.056 161 A CA 0.084 52.034 52.037 -0.146 0.000 0.688 161 A CB 1.615 20.579 19.000 -0.061 0.000 1.282 161 A HN 1.640 nan 8.150 nan 0.000 0.400 162 A N 0.055 122.781 122.820 -0.157 0.000 2.586 162 A HA 1.053 5.373 4.320 -0.000 0.000 0.290 162 A C -0.046 177.330 177.584 -0.347 0.000 1.086 162 A CA 0.170 52.010 52.037 -0.328 0.000 0.665 162 A CB 0.766 19.546 19.000 -0.366 0.000 1.279 162 A HN 2.834 nan 8.150 nan 0.000 0.423 163 G N -1.433 106.916 108.800 -0.751 0.000 2.344 163 G HA2 0.678 4.638 3.960 -0.000 0.000 0.282 163 G HA3 0.678 4.638 3.960 -0.000 0.000 0.282 163 G C -1.453 173.065 174.900 -0.638 0.000 1.281 163 G CA 0.551 45.334 45.100 -0.528 0.000 0.877 163 G HN 2.368 nan 8.290 nan 0.000 0.494 164 Y N -2.627 117.494 120.300 -0.298 0.000 2.677 164 Y HA 0.848 5.398 4.550 -0.000 0.000 0.334 164 Y C -0.357 175.536 175.900 -0.013 0.000 1.196 164 Y CA -1.323 56.696 58.100 -0.134 0.000 1.059 164 Y CB 1.113 39.490 38.460 -0.139 0.000 1.315 164 Y HN 1.572 nan 8.280 nan 0.000 0.455 165 A N 2.245 125.096 122.820 0.053 0.000 2.318 165 A HA 0.724 5.044 4.320 -0.000 0.000 0.317 165 A C -1.852 175.521 177.584 -0.351 0.000 1.159 165 A CA -0.687 51.248 52.037 -0.170 0.000 0.799 165 A CB 1.193 20.092 19.000 -0.169 0.000 1.194 165 A HN 0.826 nan 8.150 nan 0.000 0.479 166 L N 2.070 123.090 121.223 -0.338 0.000 2.334 166 L HA 0.726 5.066 4.340 -0.000 0.000 0.275 166 L C -1.592 174.987 176.870 -0.485 0.000 1.036 166 L CA -0.374 54.268 54.840 -0.329 0.000 0.807 166 L CB 1.069 43.033 42.059 -0.158 0.000 1.231 166 L HN 0.572 nan 8.230 nan 0.000 0.438 167 Y N 4.411 124.736 120.300 0.042 0.000 2.646 167 Y HA 0.710 5.260 4.550 -0.000 0.000 0.334 167 Y C 0.511 176.416 175.900 0.008 0.000 1.004 167 Y CA -0.308 57.809 58.100 0.028 0.000 1.301 167 Y CB 1.289 39.769 38.460 0.033 0.000 1.093 167 Y HN 0.712 nan 8.280 nan 0.000 0.530 168 G N 0.052 108.912 108.800 0.100 0.000 3.340 168 G HA2 0.190 4.150 3.960 -0.000 0.000 0.176 168 G HA3 0.190 4.150 3.960 -0.000 0.000 0.176 168 G C 0.582 175.508 174.900 0.043 0.000 1.103 168 G CA -0.300 44.833 45.100 0.055 0.000 0.779 168 G HN 0.277 nan 8.290 nan 0.000 0.673 169 S N 0.212 115.923 115.700 0.019 0.000 2.442 169 S HA 0.348 4.818 4.470 -0.000 0.000 0.236 169 S C 0.864 175.470 174.600 0.009 0.000 1.007 169 S CA 1.127 59.334 58.200 0.011 0.000 0.965 169 S CB -0.207 62.995 63.200 0.003 0.000 0.773 169 S HN 1.167 nan 8.310 nan 0.000 0.504 170 A N 0.587 123.412 122.820 0.008 0.000 2.556 170 A HA 0.662 4.982 4.320 -0.000 0.000 0.294 170 A C -0.713 176.879 177.584 0.014 0.000 1.091 170 A CA -0.740 51.298 52.037 0.000 0.000 0.704 170 A CB 1.072 20.063 19.000 -0.015 0.000 1.300 170 A HN 0.049 nan 8.150 nan 0.000 0.406 171 T N 1.716 116.282 114.554 0.020 0.000 2.743 171 T HA 0.536 4.886 4.350 -0.000 0.000 0.292 171 T C -0.311 174.423 174.700 0.057 0.000 0.972 171 T CA 0.091 62.230 62.100 0.065 0.000 0.967 171 T CB 0.470 69.421 68.868 0.138 0.000 0.926 171 T HN 0.623 nan 8.240 nan 0.000 0.459 172 M N 4.101 123.712 119.600 0.018 0.000 2.528 172 M HA 0.675 5.155 4.480 -0.000 0.000 0.321 172 M C -1.824 174.492 176.300 0.027 0.000 1.153 172 M CA -1.114 54.204 55.300 0.031 0.000 0.951 172 M CB 1.628 34.146 32.600 -0.137 0.000 1.705 172 M HN 0.575 nan 8.290 nan 0.000 0.451 173 L N 4.817 126.083 121.223 0.072 0.000 2.406 173 L HA 0.666 5.006 4.340 -0.000 0.000 0.270 173 L C -1.743 175.083 176.870 -0.073 0.000 0.982 173 L CA -0.720 54.069 54.840 -0.085 0.000 0.843 173 L CB 1.543 43.461 42.059 -0.236 0.000 1.225 173 L HN 0.569 nan 8.230 nan 0.000 0.412 174 V N 5.337 125.022 119.914 -0.381 0.000 2.427 174 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 174 V C -0.394 175.558 176.094 -0.237 0.000 1.034 174 V CA -0.540 61.550 62.300 -0.351 0.000 0.893 174 V CB 1.794 33.228 31.823 -0.649 0.000 0.982 174 V HN 0.557 nan 8.190 nan 0.000 0.452 175 L N 4.543 125.748 121.223 -0.029 0.000 2.438 175 L HA 0.891 5.231 4.340 -0.000 0.000 0.270 175 L C -0.220 176.702 176.870 0.086 0.000 0.972 175 L CA -0.206 54.678 54.840 0.074 0.000 0.831 175 L CB 1.728 43.911 42.059 0.208 0.000 1.273 175 L HN 0.737 nan 8.230 nan 0.000 0.405 176 A N 6.345 129.232 122.820 0.111 0.000 2.304 176 A HA 0.850 5.170 4.320 -0.000 0.000 0.314 176 A C -0.639 177.115 177.584 0.284 0.000 1.187 176 A CA -0.498 51.641 52.037 0.170 0.000 0.810 176 A CB 0.841 19.960 19.000 0.199 0.000 1.183 176 A HN 0.802 nan 8.150 nan 0.000 0.487 177 M N 1.597 121.347 119.600 0.250 0.000 2.792 177 M HA 0.293 4.773 4.480 -0.000 0.000 0.290 177 M C 1.335 177.771 176.300 0.226 0.000 1.155 177 M CA -0.630 54.827 55.300 0.262 0.000 0.781 177 M CB 1.722 34.444 32.600 0.204 0.000 1.741 177 M HN 0.468 nan 8.290 nan 0.000 0.473 178 V N 1.743 121.776 119.914 0.198 0.000 2.380 178 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 178 V C 1.671 177.812 176.094 0.079 0.000 1.063 178 V CA 2.889 65.270 62.300 0.135 0.000 1.055 178 V CB -0.692 31.202 31.823 0.118 0.000 0.657 178 V HN 0.974 nan 8.190 nan 0.000 0.455 179 N N -0.103 118.654 118.700 0.095 0.000 2.422 179 N HA 0.333 5.073 4.740 -0.000 0.000 0.181 179 N C 0.493 176.048 175.510 0.075 0.000 1.080 179 N CA 1.124 54.222 53.050 0.080 0.000 0.893 179 N CB 0.492 39.035 38.487 0.094 0.000 0.973 179 N HN 0.659 nan 8.380 nan 0.000 0.456 180 G N -1.526 107.322 108.800 0.079 0.000 2.324 180 G HA2 0.360 4.320 3.960 -0.000 0.000 0.293 180 G HA3 0.360 4.320 3.960 -0.000 0.000 0.293 180 G C -2.235 172.694 174.900 0.048 0.000 1.297 180 G CA -0.503 44.625 45.100 0.047 0.000 0.853 180 G HN 0.030 nan 8.290 nan 0.000 0.535 181 V N 0.906 120.823 119.914 0.005 0.000 2.495 181 V HA 0.668 4.788 4.120 -0.000 0.000 0.298 181 V C -0.403 175.651 176.094 -0.066 0.000 1.031 181 V CA -0.818 61.478 62.300 -0.007 0.000 0.871 181 V CB 1.579 33.394 31.823 -0.015 0.000 0.988 181 V HN 0.737 nan 8.190 nan 0.000 0.432 182 N N 2.102 120.735 118.700 -0.112 0.000 2.262 182 N HA 0.695 5.435 4.740 -0.000 0.000 0.295 182 N C -1.441 173.876 175.510 -0.322 0.000 1.161 182 N CA -0.442 52.431 53.050 -0.296 0.000 0.767 182 N CB 1.959 40.136 38.487 -0.516 0.000 1.499 182 N HN 0.602 nan 8.380 nan 0.000 0.476 183 C N 1.570 120.609 119.300 -0.435 0.000 2.369 183 C HA 0.598 5.058 4.460 -0.000 0.000 0.322 183 C C -1.044 173.688 174.990 -0.430 0.000 1.258 183 C CA -0.756 58.091 59.018 -0.285 0.000 1.487 183 C CB -1.114 26.562 27.740 -0.107 0.000 2.165 183 C HN 0.592 nan 8.230 nan 0.000 0.483 184 F N 2.788 122.706 119.950 -0.052 0.000 2.522 184 F HA 0.704 5.231 4.527 -0.000 0.000 0.324 184 F C 0.184 176.052 175.800 0.114 0.000 1.077 184 F CA -0.809 57.210 58.000 0.031 0.000 0.944 184 F CB 1.359 40.417 39.000 0.096 0.000 1.175 184 F HN 0.405 nan 8.300 nan 0.000 0.468 185 M N 4.020 123.772 119.600 0.254 0.000 2.393 185 M HA 0.540 5.020 4.480 -0.000 0.000 0.316 185 M C -1.701 174.563 176.300 -0.061 0.000 1.087 185 M CA -1.241 54.120 55.300 0.102 0.000 0.937 185 M CB 1.675 34.291 32.600 0.025 0.000 1.668 185 M HN 0.627 nan 8.290 nan 0.000 0.438 186 L N 4.645 125.661 121.223 -0.347 0.000 2.360 186 L HA 0.327 4.667 4.340 -0.000 0.000 0.276 186 L C -0.767 175.909 176.870 -0.324 0.000 1.121 186 L CA 0.531 54.942 54.840 -0.715 0.000 0.845 186 L CB 0.544 41.981 42.059 -1.037 0.000 1.143 186 L HN 0.670 nan 8.230 nan 0.000 0.452 187 D N 6.914 127.160 120.400 -0.257 0.000 2.428 187 D HA 0.314 4.954 4.640 -0.000 0.000 0.221 187 D C -1.981 174.235 176.300 -0.140 0.000 1.123 187 D CA -2.314 51.602 54.000 -0.140 0.000 0.869 187 D CB 1.633 42.382 40.800 -0.085 0.000 1.032 187 D HN 0.397 nan 8.370 nan 0.000 0.506 188 P HA -0.074 nan 4.420 nan 0.000 0.220 188 P C 1.069 178.330 177.300 -0.064 0.000 1.148 188 P CA 1.011 64.056 63.100 -0.091 0.000 0.803 188 P CB 0.225 31.884 31.700 -0.068 0.000 0.782 189 A N 0.258 123.046 122.820 -0.054 0.000 1.908 189 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 189 A C 2.006 179.569 177.584 -0.036 0.000 1.181 189 A CA 1.946 53.961 52.037 -0.038 0.000 0.627 189 A CB -1.414 17.568 19.000 -0.030 0.000 0.818 189 A HN 0.387 nan 8.150 nan 0.000 0.445 190 I N -5.470 115.074 120.570 -0.043 0.000 4.139 190 I HA 0.495 4.665 4.170 -0.000 0.000 0.335 190 I C 1.150 177.242 176.117 -0.042 0.000 1.327 190 I CA 0.475 61.754 61.300 -0.034 0.000 1.112 190 I CB 0.016 38.002 38.000 -0.023 0.000 1.058 190 I HN 0.358 nan 8.210 nan 0.000 0.396 191 G N 1.843 110.602 108.800 -0.068 0.000 2.221 191 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.265 191 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.265 191 G C -0.270 174.589 174.900 -0.068 0.000 1.041 191 G CA 0.206 45.262 45.100 -0.073 0.000 0.807 191 G HN 0.517 nan 8.290 nan 0.000 0.502 192 E N -1.210 118.930 120.200 -0.099 0.000 2.288 192 E HA 0.619 4.969 4.350 -0.000 0.000 0.268 192 E C -0.660 175.861 176.600 -0.132 0.000 0.885 192 E CA -0.950 55.424 56.400 -0.043 0.000 0.767 192 E CB 1.186 30.887 29.700 0.002 0.000 1.220 192 E HN 0.062 nan 8.360 nan 0.000 0.427 193 F N 2.375 122.306 119.950 -0.031 0.000 2.411 193 F HA 0.283 4.810 4.527 0.000 0.000 0.355 193 F C 0.388 176.229 175.800 0.068 0.000 1.117 193 F CA -0.491 57.502 58.000 -0.012 0.000 1.139 193 F CB 0.628 39.553 39.000 -0.124 0.000 1.120 193 F HN 0.130 nan 8.300 nan 0.000 0.493 194 I N 4.865 125.580 120.570 0.242 0.000 2.460 194 I HA 0.248 4.418 4.170 -0.000 0.000 0.298 194 I C -0.304 176.022 176.117 0.349 0.000 0.989 194 I CA -1.103 60.354 61.300 0.262 0.000 1.173 194 I CB 1.513 39.577 38.000 0.106 0.000 1.338 194 I HN 0.363 nan 8.210 nan 0.000 0.456 195 L N 6.746 128.141 121.223 0.287 0.000 2.361 195 L HA 0.186 4.526 4.340 -0.000 0.000 0.278 195 L C 0.715 177.481 176.870 -0.174 0.000 1.113 195 L CA 0.360 55.077 54.840 -0.204 0.000 0.849 195 L CB 0.699 42.586 42.059 -0.287 0.000 1.155 195 L HN 0.582 nan 8.230 nan 0.000 0.452 196 V N 0.160 119.932 119.914 -0.236 0.000 2.996 196 V HA 0.391 4.511 4.120 -0.000 0.000 0.235 196 V C 0.299 176.299 176.094 -0.156 0.000 1.205 196 V CA 0.026 62.244 62.300 -0.137 0.000 1.225 196 V CB -0.046 31.736 31.823 -0.069 0.000 0.995 196 V HN 0.653 nan 8.190 nan 0.000 0.484 197 D N 1.883 122.160 120.400 -0.205 0.000 2.233 197 D HA 0.500 5.140 4.640 -0.000 0.000 0.240 197 D C -0.589 175.571 176.300 -0.233 0.000 1.074 197 D CA -0.155 53.746 54.000 -0.166 0.000 0.838 197 D CB 1.906 42.642 40.800 -0.107 0.000 1.124 197 D HN 0.386 nan 8.370 nan 0.000 0.475 198 R N 1.756 122.156 120.500 -0.167 0.000 2.393 198 R HA 0.291 4.631 4.340 -0.000 0.000 0.310 198 R C 0.055 176.297 176.300 -0.096 0.000 0.968 198 R CA -0.702 55.303 56.100 -0.158 0.000 0.867 198 R CB 1.014 31.253 30.300 -0.101 0.000 1.124 198 R HN 0.485 nan 8.270 nan 0.000 0.450 199 N N 0.932 119.581 118.700 -0.085 0.000 2.642 199 N HA -0.183 4.557 4.740 -0.000 0.000 0.269 199 N C -0.773 174.710 175.510 -0.045 0.000 1.073 199 N CA -0.241 52.785 53.050 -0.041 0.000 0.748 199 N CB -0.127 38.352 38.487 -0.014 0.000 0.894 199 N HN 0.243 nan 8.380 nan 0.000 0.548 200 V N 1.812 121.692 119.914 -0.057 0.000 2.655 200 V HA 0.119 4.239 4.120 -0.000 0.000 0.300 200 V C 0.659 176.729 176.094 -0.039 0.000 1.044 200 V CA 0.550 62.819 62.300 -0.051 0.000 1.095 200 V CB 1.324 33.113 31.823 -0.056 0.000 0.952 200 V HN 0.219 nan 8.190 nan 0.000 0.485 201 K N 4.554 124.932 120.400 -0.037 0.000 2.443 201 K HA 0.517 4.837 4.320 -0.000 0.000 0.252 201 K C -0.594 175.985 176.600 -0.035 0.000 0.933 201 K CA -0.655 55.612 56.287 -0.033 0.000 0.792 201 K CB 2.929 35.412 32.500 -0.028 0.000 1.185 201 K HN 0.606 nan 8.250 nan 0.000 0.425 202 I N 1.931 122.482 120.570 -0.032 0.000 2.720 202 I HA 0.086 4.256 4.170 -0.000 0.000 0.287 202 I C 0.190 176.286 176.117 -0.036 0.000 1.090 202 I CA -0.246 61.035 61.300 -0.033 0.000 1.384 202 I CB 0.702 38.690 38.000 -0.021 0.000 1.420 202 I HN 0.350 nan 8.210 nan 0.000 0.575 203 K N 6.157 126.525 120.400 -0.052 0.000 2.326 203 K HA 0.101 4.421 4.320 -0.000 0.000 0.275 203 K C 0.862 177.442 176.600 -0.032 0.000 1.018 203 K CA -0.608 55.644 56.287 -0.059 0.000 0.962 203 K CB 0.755 33.192 32.500 -0.105 0.000 0.953 203 K HN 0.485 nan 8.250 nan 0.000 0.475 204 K N 1.979 122.365 120.400 -0.022 0.000 2.001 204 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 204 K C 0.736 177.348 176.600 0.020 0.000 1.050 204 K CA 1.626 57.914 56.287 0.000 0.000 0.934 204 K CB -0.052 32.450 32.500 0.003 0.000 0.718 204 K HN 0.457 nan 8.250 nan 0.000 0.443 205 K N -0.614 119.795 120.400 0.015 0.000 2.395 205 K HA 0.456 4.776 4.320 -0.000 0.000 0.247 205 K C -0.835 175.757 176.600 -0.014 0.000 0.973 205 K CA -0.514 55.804 56.287 0.051 0.000 0.828 205 K CB 2.355 34.900 32.500 0.075 0.000 1.272 205 K HN 0.216 nan 8.250 nan 0.000 0.439 206 G N -0.460 108.326 108.800 -0.022 0.000 2.645 206 G HA2 0.206 4.166 3.960 -0.000 0.000 0.292 206 G HA3 0.206 4.166 3.960 -0.000 0.000 0.292 206 G C -0.603 174.061 174.900 -0.392 0.000 1.415 206 G CA -0.635 44.355 45.100 -0.182 0.000 0.785 206 G HN 0.492 nan 8.290 nan 0.000 0.483 207 S N -0.922 114.483 115.700 -0.492 0.000 2.660 207 S HA 0.456 4.926 4.470 -0.000 0.000 0.227 207 S C 0.369 174.633 174.600 -0.559 0.000 0.948 207 S CA -0.133 57.576 58.200 -0.819 0.000 0.948 207 S CB -0.469 62.488 63.200 -0.405 0.000 0.779 207 S HN 0.411 nan 8.310 nan 0.000 0.487 208 I N 2.086 122.541 120.570 -0.192 0.000 2.569 208 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 208 I C -1.085 175.199 176.117 0.279 0.000 1.088 208 I CA -1.324 60.010 61.300 0.056 0.000 1.047 208 I CB 2.038 40.082 38.000 0.074 0.000 1.237 208 I HN 0.307 nan 8.210 nan 0.000 0.421 209 Y N 3.397 123.882 120.300 0.310 0.000 2.420 209 Y HA 0.790 5.340 4.550 -0.000 0.000 0.334 209 Y C -0.332 175.692 175.900 0.207 0.000 1.094 209 Y CA -1.252 57.014 58.100 0.276 0.000 1.126 209 Y CB 1.605 40.223 38.460 0.265 0.000 1.217 209 Y HN 0.395 nan 8.280 nan 0.000 0.462 210 S N 4.585 120.476 115.700 0.319 0.000 2.647 210 S HA 0.764 5.234 4.470 -0.000 0.000 0.300 210 S C -1.421 173.314 174.600 0.225 0.000 1.129 210 S CA -0.606 57.778 58.200 0.307 0.000 1.029 210 S CB 0.337 63.807 63.200 0.450 0.000 1.007 210 S HN 0.833 nan 8.310 nan 0.000 0.484 211 I N 3.912 124.562 120.570 0.134 0.000 2.771 211 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 211 I C -1.425 174.190 176.117 -0.837 0.000 1.527 211 I CA -0.623 60.510 61.300 -0.278 0.000 1.024 211 I CB 1.677 39.549 38.000 -0.214 0.000 1.388 211 I HN 0.581 nan 8.210 nan 0.000 0.447 212 N N 5.417 123.348 118.700 -1.283 0.000 2.434 212 N HA 0.072 4.812 4.740 -0.000 0.000 0.273 212 N C 0.506 175.796 175.510 -0.366 0.000 1.210 212 N CA 0.470 52.856 53.050 -1.107 0.000 0.992 212 N CB 0.409 38.415 38.487 -0.803 0.000 1.355 212 N HN 0.607 nan 8.380 nan 0.000 0.495 213 E N 1.400 121.456 120.200 -0.241 0.000 2.463 213 E HA -0.083 4.267 4.350 -0.000 0.000 0.201 213 E C 1.541 178.034 176.600 -0.177 0.000 1.045 213 E CA 0.522 56.909 56.400 -0.022 0.000 0.872 213 E CB 0.107 29.827 29.700 0.033 0.000 0.797 213 E HN 0.718 nan 8.360 nan 0.000 0.538 214 G N 0.334 108.922 108.800 -0.354 0.000 2.470 214 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 214 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 214 G C 0.664 175.299 174.900 -0.442 0.000 1.121 214 G CA 0.411 45.268 45.100 -0.405 0.000 0.766 214 G HN 0.261 nan 8.290 nan 0.000 0.553 215 Y N 0.847 120.919 120.300 -0.380 0.000 2.537 215 Y HA 0.504 5.054 4.550 0.000 0.000 0.303 215 Y C 2.349 177.468 175.900 -1.301 0.000 1.176 215 Y CA -0.944 56.766 58.100 -0.649 0.000 1.273 215 Y CB -0.532 37.618 38.460 -0.516 0.000 1.110 215 Y HN 0.214 nan 8.280 nan 0.000 0.518 216 A N 1.348 123.691 122.820 -0.795 0.000 1.903 216 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 216 A C 2.309 179.627 177.584 -0.444 0.000 1.191 216 A CA 2.334 53.990 52.037 -0.636 0.000 0.638 216 A CB -0.484 18.394 19.000 -0.203 0.000 0.823 216 A HN 0.604 nan 8.150 nan 0.000 0.451 217 K N -0.953 119.273 120.400 -0.289 0.000 2.504 217 K HA -0.009 4.311 4.320 -0.000 0.000 0.195 217 K C 1.019 177.528 176.600 -0.151 0.000 1.036 217 K CA 1.211 57.401 56.287 -0.162 0.000 0.984 217 K CB 0.066 32.510 32.500 -0.093 0.000 0.788 217 K HN 0.461 nan 8.250 nan 0.000 0.488 218 E N 0.715 120.762 120.200 -0.255 0.000 2.216 218 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 218 E C 0.089 176.671 176.600 -0.031 0.000 0.973 218 E CA 0.038 56.348 56.400 -0.151 0.000 0.851 218 E CB -0.059 29.544 29.700 -0.161 0.000 0.804 218 E HN 0.162 nan 8.360 nan 0.000 0.477 219 F N 3.161 123.109 119.950 -0.003 0.000 2.626 219 F HA -0.040 4.487 4.527 -0.000 0.000 0.354 219 F C 1.007 176.788 175.800 -0.032 0.000 1.168 219 F CA -0.891 57.096 58.000 -0.023 0.000 1.368 219 F CB -0.229 38.751 39.000 -0.034 0.000 1.092 219 F HN -0.057 nan 8.300 nan 0.000 0.612 220 D N 1.643 122.150 120.400 0.178 0.000 2.304 220 D HA 0.273 4.913 4.640 -0.000 0.000 0.247 220 D C -2.216 174.058 176.300 -0.043 0.000 1.089 220 D CA -1.558 52.474 54.000 0.054 0.000 0.910 220 D CB 0.786 41.618 40.800 0.053 0.000 1.199 220 D HN 0.130 nan 8.370 nan 0.000 0.426 221 P HA -0.323 nan 4.420 nan 0.000 0.220 221 P C 1.293 178.313 177.300 -0.467 0.000 1.155 221 P CA 2.353 65.349 63.100 -0.172 0.000 0.880 221 P CB -0.020 31.642 31.700 -0.065 0.000 0.790 222 A N -0.674 121.696 122.820 -0.751 0.000 1.892 222 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 222 A C 2.195 179.427 177.584 -0.586 0.000 1.188 222 A CA 1.799 53.232 52.037 -1.006 0.000 0.631 222 A CB -1.500 16.547 19.000 -1.589 0.000 0.822 222 A HN 0.061 nan 8.150 nan 0.000 0.447 223 I N -0.836 119.471 120.570 -0.438 0.000 2.163 223 I HA -0.165 4.005 4.170 -0.000 0.000 0.240 223 I C 2.607 178.618 176.117 -0.178 0.000 1.081 223 I CA 2.092 63.211 61.300 -0.301 0.000 1.353 223 I CB -1.714 36.063 38.000 -0.370 0.000 1.054 223 I HN 0.284 nan 8.210 nan 0.000 0.407 224 T N 0.154 114.645 114.554 -0.105 0.000 2.929 224 T HA -0.206 4.144 4.350 -0.000 0.000 0.271 224 T C 1.812 176.499 174.700 -0.021 0.000 1.085 224 T CA 1.384 63.485 62.100 0.001 0.000 1.125 224 T CB -0.047 68.881 68.868 0.099 0.000 0.874 224 T HN 0.374 nan 8.240 nan 0.000 0.494 225 E N -0.924 119.249 120.200 -0.045 0.000 2.051 225 E HA -0.097 4.253 4.350 -0.000 0.000 0.189 225 E C 1.894 178.468 176.600 -0.044 0.000 0.979 225 E CA 0.600 56.995 56.400 -0.007 0.000 0.803 225 E CB -0.261 29.488 29.700 0.082 0.000 0.761 225 E HN 0.643 nan 8.360 nan 0.000 0.451 226 Y N 1.738 121.934 120.300 -0.172 0.000 2.114 226 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 226 Y C 2.074 177.826 175.900 -0.247 0.000 1.165 226 Y CA 2.129 60.110 58.100 -0.199 0.000 1.148 226 Y CB -0.200 38.125 38.460 -0.224 0.000 0.972 226 Y HN 0.048 nan 8.280 nan 0.000 0.504 227 I N -0.296 120.186 120.570 -0.146 0.000 2.151 227 I HA -0.378 3.792 4.170 -0.000 0.000 0.243 227 I C 2.433 178.375 176.117 -0.293 0.000 1.080 227 I CA 1.704 62.817 61.300 -0.310 0.000 1.339 227 I CB -0.648 37.230 38.000 -0.203 0.000 1.039 227 I HN 0.250 nan 8.210 nan 0.000 0.409 228 Q N 1.249 120.964 119.800 -0.142 0.000 2.002 228 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 228 Q C 2.223 178.177 176.000 -0.077 0.000 0.988 228 Q CA 2.139 57.924 55.803 -0.029 0.000 0.843 228 Q CB -0.400 28.338 28.738 0.000 0.000 0.908 228 Q HN 0.378 nan 8.270 nan 0.000 0.420 229 R N -0.279 120.102 120.500 -0.198 0.000 2.226 229 R HA -0.165 4.175 4.340 -0.000 0.000 0.246 229 R C 1.318 177.409 176.300 -0.348 0.000 1.161 229 R CA 1.679 57.623 56.100 -0.261 0.000 0.997 229 R CB -0.044 30.042 30.300 -0.358 0.000 0.870 229 R HN -0.029 nan 8.270 nan 0.000 0.465 230 K N -0.157 119.970 120.400 -0.455 0.000 2.284 230 K HA 0.162 4.482 4.320 -0.000 0.000 0.198 230 K C 1.551 178.052 176.600 -0.165 0.000 1.048 230 K CA 1.102 57.115 56.287 -0.455 0.000 0.987 230 K CB 0.322 32.433 32.500 -0.647 0.000 0.800 230 K HN 0.196 nan 8.250 nan 0.000 0.486 231 K N -0.856 119.449 120.400 -0.158 0.000 2.044 231 K HA 0.111 4.431 4.320 -0.000 0.000 0.204 231 K C -0.171 176.281 176.600 -0.247 0.000 1.045 231 K CA 0.803 56.988 56.287 -0.170 0.000 0.951 231 K CB 0.125 32.483 32.500 -0.237 0.000 0.738 231 K HN -0.068 nan 8.250 nan 0.000 0.443 232 F N 2.049 121.963 119.950 -0.061 0.000 2.319 232 F HA 0.271 4.798 4.527 -0.000 0.000 0.356 232 F C -2.388 173.369 175.800 -0.071 0.000 1.100 232 F CA -2.852 55.120 58.000 -0.047 0.000 1.220 232 F CB 0.754 39.727 39.000 -0.047 0.000 1.506 232 F HN -0.189 nan 8.300 nan 0.000 0.512 233 P HA 0.069 nan 4.420 nan 0.000 0.270 233 P C -1.709 175.605 177.300 0.023 0.000 1.242 233 P CA -1.177 61.925 63.100 0.004 0.000 0.768 233 P CB 0.442 32.147 31.700 0.007 0.000 0.820 234 P HA -0.206 nan 4.420 nan 0.000 0.217 234 P C 0.268 177.569 177.300 0.002 0.000 1.148 234 P CA 1.472 64.570 63.100 -0.004 0.000 0.834 234 P CB 0.106 31.791 31.700 -0.024 0.000 0.783 235 D N -0.548 119.853 120.400 0.002 0.000 2.400 235 D HA 0.032 4.672 4.640 -0.000 0.000 0.243 235 D C 0.340 176.651 176.300 0.018 0.000 1.184 235 D CA -0.014 53.991 54.000 0.009 0.000 0.853 235 D CB -1.784 39.022 40.800 0.009 0.000 0.944 235 D HN 0.036 nan 8.370 nan 0.000 0.501 236 N N -0.250 118.465 118.700 0.025 0.000 2.716 236 N HA -0.224 4.516 4.740 -0.000 0.000 0.250 236 N C -0.736 174.793 175.510 0.033 0.000 1.033 236 N CA 0.713 53.782 53.050 0.031 0.000 0.727 236 N CB -0.423 38.079 38.487 0.024 0.000 0.950 236 N HN 0.097 nan 8.380 nan 0.000 0.541 237 S N -1.197 114.526 115.700 0.038 0.000 2.745 237 S HA 0.793 5.263 4.470 -0.000 0.000 0.292 237 S C 0.286 174.919 174.600 0.054 0.000 1.127 237 S CA -0.508 57.719 58.200 0.046 0.000 1.007 237 S CB 1.408 64.642 63.200 0.057 0.000 1.165 237 S HN 0.451 nan 8.310 nan 0.000 0.544 238 A N 1.578 124.437 122.820 0.065 0.000 2.366 238 A HA 0.614 4.934 4.320 -0.000 0.000 0.272 238 A C -2.483 175.174 177.584 0.123 0.000 1.135 238 A CA -1.307 50.770 52.037 0.067 0.000 0.804 238 A CB -0.847 18.181 19.000 0.047 0.000 1.064 238 A HN 0.523 nan 8.150 nan 0.000 0.499 239 P HA 0.257 nan 4.420 nan 0.000 0.274 239 P C -0.699 176.784 177.300 0.305 0.000 1.246 239 P CA -0.073 63.128 63.100 0.169 0.000 0.795 239 P CB 0.255 31.987 31.700 0.054 0.000 1.006 240 Y N -0.149 120.209 120.300 0.097 0.000 2.300 240 Y HA 0.448 4.998 4.550 -0.000 0.000 0.328 240 Y C 1.473 177.437 175.900 0.107 0.000 1.270 240 Y CA -0.284 57.907 58.100 0.151 0.000 1.352 240 Y CB -0.121 38.532 38.460 0.320 0.000 1.286 240 Y HN 0.339 nan 8.280 nan 0.000 0.536 241 G N 0.149 108.990 108.800 0.068 0.000 2.451 241 G HA2 0.561 4.521 3.960 -0.000 0.000 0.303 241 G HA3 0.561 4.521 3.960 -0.000 0.000 0.303 241 G C -1.212 173.451 174.900 -0.395 0.000 1.166 241 G CA -0.499 44.555 45.100 -0.077 0.000 0.884 241 G HN 0.784 nan 8.290 nan 0.000 0.514 242 A N 1.469 124.051 122.820 -0.396 0.000 2.317 242 A HA 0.886 5.206 4.320 -0.000 0.000 0.327 242 A C -0.024 177.410 177.584 -0.249 0.000 1.178 242 A CA -0.673 51.003 52.037 -0.603 0.000 0.817 242 A CB 1.066 19.907 19.000 -0.265 0.000 1.189 242 A HN 0.531 nan 8.150 nan 0.000 0.489 243 R N 0.329 120.728 120.500 -0.169 0.000 2.668 243 R HA 0.523 4.863 4.340 -0.000 0.000 0.272 243 R C -2.272 174.146 176.300 0.197 0.000 1.019 243 R CA -0.583 55.523 56.100 0.011 0.000 0.894 243 R CB 1.610 31.915 30.300 0.008 0.000 1.228 243 R HN 0.794 nan 8.270 nan 0.000 0.460 244 Y N 1.054 121.375 120.300 0.035 0.000 2.266 244 Y HA 0.088 4.638 4.550 -0.000 0.000 0.321 244 Y C 0.250 176.199 175.900 0.082 0.000 1.194 244 Y CA -0.336 57.820 58.100 0.094 0.000 1.430 244 Y CB 0.457 38.961 38.460 0.072 0.000 1.240 244 Y HN 0.327 nan 8.280 nan 0.000 0.420 245 V N 2.599 122.484 119.914 -0.048 0.000 2.548 245 V HA 0.020 4.140 4.120 -0.000 0.000 0.249 245 V C 1.668 177.699 176.094 -0.105 0.000 1.055 245 V CA 2.119 64.389 62.300 -0.051 0.000 1.065 245 V CB -0.723 31.068 31.823 -0.053 0.000 0.681 245 V HN 1.303 nan 8.190 nan 0.000 0.462 246 G N 0.368 108.961 108.800 -0.345 0.000 2.165 246 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.226 246 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.226 246 G C 0.192 175.044 174.900 -0.080 0.000 1.035 246 G CA 0.342 45.301 45.100 -0.234 0.000 0.744 246 G HN 0.784 nan 8.290 nan 0.000 0.501 247 S N -0.489 115.140 115.700 -0.118 0.000 2.737 247 S HA 0.529 4.999 4.470 -0.000 0.000 0.269 247 S C 1.225 175.746 174.600 -0.133 0.000 1.150 247 S CA 0.520 58.683 58.200 -0.062 0.000 1.077 247 S CB 0.779 63.954 63.200 -0.042 0.000 1.075 247 S HN 0.573 nan 8.310 nan 0.000 0.476 248 M N 4.507 124.037 119.600 -0.116 0.000 2.103 248 M HA -0.138 4.342 4.480 -0.000 0.000 0.255 248 M C 1.252 177.317 176.300 -0.392 0.000 1.074 248 M CA 2.454 57.595 55.300 -0.264 0.000 1.090 248 M CB -0.452 32.058 32.600 -0.150 0.000 1.325 248 M HN 0.671 nan 8.290 nan 0.000 0.403 249 V N 0.758 120.502 119.914 -0.284 0.000 2.287 249 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 249 V C 2.698 178.624 176.094 -0.281 0.000 1.053 249 V CA 2.059 64.143 62.300 -0.360 0.000 1.027 249 V CB -1.683 30.001 31.823 -0.233 0.000 0.646 249 V HN 0.684 nan 8.190 nan 0.000 0.447 250 A N -0.139 122.580 122.820 -0.170 0.000 1.902 250 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 250 A C 2.038 179.560 177.584 -0.103 0.000 1.181 250 A CA 2.025 54.010 52.037 -0.087 0.000 0.623 250 A CB -0.597 18.366 19.000 -0.061 0.000 0.818 250 A HN 0.564 nan 8.150 nan 0.000 0.443 251 D N -0.292 119.981 120.400 -0.211 0.000 2.117 251 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 251 D C 2.120 178.252 176.300 -0.280 0.000 0.982 251 D CA 1.471 55.342 54.000 -0.215 0.000 0.828 251 D CB -0.357 40.266 40.800 -0.294 0.000 0.967 251 D HN 0.239 nan 8.370 nan 0.000 0.464 252 V N 0.718 120.357 119.914 -0.458 0.000 2.358 252 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 252 V C 2.354 178.328 176.094 -0.200 0.000 1.047 252 V CA 1.659 63.730 62.300 -0.381 0.000 1.035 252 V CB -0.619 30.906 31.823 -0.496 0.000 0.658 252 V HN 0.217 nan 8.190 nan 0.000 0.452 253 H N 0.280 119.209 119.070 -0.234 0.000 2.387 253 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 253 H C 2.471 177.800 175.328 0.002 0.000 1.090 253 H CA 2.099 58.125 56.048 -0.037 0.000 1.332 253 H CB -0.048 29.736 29.762 0.037 0.000 1.386 253 H HN 0.203 nan 8.280 nan 0.000 0.516 254 R N -0.579 119.894 120.500 -0.044 0.000 2.070 254 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 254 R C 2.041 178.334 176.300 -0.011 0.000 1.137 254 R CA 2.005 58.091 56.100 -0.024 0.000 0.945 254 R CB -0.420 29.887 30.300 0.011 0.000 0.845 254 R HN 0.374 nan 8.270 nan 0.000 0.430 255 T N 1.963 116.517 114.554 -0.000 0.000 2.699 255 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 255 T C 1.684 176.380 174.700 -0.006 0.000 1.036 255 T CA 1.545 63.667 62.100 0.037 0.000 1.147 255 T CB -0.271 68.633 68.868 0.060 0.000 0.862 255 T HN 0.175 nan 8.240 nan 0.000 0.446 256 L N 1.862 123.044 121.223 -0.068 0.000 2.027 256 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 256 L C 2.577 179.387 176.870 -0.100 0.000 1.074 256 L CA 1.497 56.289 54.840 -0.080 0.000 0.745 256 L CB -0.605 41.404 42.059 -0.084 0.000 0.898 256 L HN 0.279 nan 8.230 nan 0.000 0.433 257 V N -3.127 116.688 119.914 -0.165 0.000 2.488 257 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 257 V C 2.188 178.303 176.094 0.034 0.000 1.046 257 V CA 1.559 63.800 62.300 -0.100 0.000 1.053 257 V CB -1.202 30.524 31.823 -0.161 0.000 0.679 257 V HN 0.513 nan 8.190 nan 0.000 0.458 258 Y N 2.102 122.348 120.300 -0.090 0.000 2.458 258 Y HA 0.568 5.118 4.550 0.000 0.000 0.254 258 Y C 1.207 177.078 175.900 -0.048 0.000 1.120 258 Y CA 0.180 58.244 58.100 -0.060 0.000 1.282 258 Y CB 0.297 38.726 38.460 -0.052 0.000 1.109 258 Y HN 0.653 nan 8.280 nan 0.000 0.526 259 G N 0.107 108.895 108.800 -0.020 0.000 2.758 259 G HA2 0.359 4.319 3.960 -0.000 0.000 0.686 259 G HA3 0.359 4.319 3.960 -0.000 0.000 0.686 259 G C 0.034 174.943 174.900 0.015 0.000 1.389 259 G CA -0.400 44.670 45.100 -0.051 0.000 0.845 259 G HN 1.270 nan 8.290 nan 0.000 0.572 260 G N -0.726 108.107 108.800 0.056 0.000 2.247 260 G HA2 0.529 4.489 3.960 -0.000 0.000 0.229 260 G HA3 0.529 4.489 3.960 -0.000 0.000 0.229 260 G C -0.829 174.183 174.900 0.186 0.000 1.345 260 G CA 0.121 45.301 45.100 0.134 0.000 1.100 260 G HN 2.249 nan 8.290 nan 0.000 0.473 261 I N -0.625 120.092 120.570 0.245 0.000 2.841 261 I HA 0.765 4.934 4.170 -0.000 0.000 0.298 261 I C -1.857 174.441 176.117 0.302 0.000 1.304 261 I CA -1.205 60.240 61.300 0.242 0.000 1.019 261 I CB 2.082 40.218 38.000 0.227 0.000 1.282 261 I HN 0.858 nan 8.210 nan 0.000 0.432 262 F N 7.717 127.736 119.950 0.115 0.000 2.551 262 F HA 0.790 5.317 4.527 -0.000 0.000 0.316 262 F C -1.615 174.255 175.800 0.117 0.000 1.089 262 F CA -0.600 57.481 58.000 0.135 0.000 0.915 262 F CB 1.946 41.007 39.000 0.100 0.000 1.186 262 F HN 0.279 nan 8.300 nan 0.000 0.456 263 M N 6.254 125.401 119.600 -0.756 0.000 2.324 263 M HA 0.279 4.759 4.480 -0.000 0.000 0.288 263 M C -2.081 173.852 176.300 -0.612 0.000 1.097 263 M CA -0.657 54.336 55.300 -0.512 0.000 0.928 263 M CB 2.533 34.950 32.600 -0.305 0.000 1.648 263 M HN 0.645 nan 8.290 nan 0.000 0.460 264 Y N 4.546 124.641 120.300 -0.341 0.000 2.592 264 Y HA 0.436 4.986 4.550 -0.000 0.000 0.354 264 Y C -2.626 173.242 175.900 -0.054 0.000 1.063 264 Y CA -2.196 55.836 58.100 -0.114 0.000 1.205 264 Y CB 0.903 39.400 38.460 0.062 0.000 1.106 264 Y HN 0.321 nan 8.280 nan 0.000 0.649 265 P HA 0.308 nan 4.420 nan 0.000 0.276 265 P C -0.415 176.980 177.300 0.159 0.000 1.252 265 P CA -0.232 62.901 63.100 0.054 0.000 0.802 265 P CB 1.416 33.057 31.700 -0.098 0.000 1.035 266 A N 1.946 124.831 122.820 0.109 0.000 2.386 266 A HA 0.429 4.749 4.320 -0.000 0.000 0.248 266 A C 0.485 178.130 177.584 0.102 0.000 1.082 266 A CA 0.049 52.145 52.037 0.098 0.000 0.789 266 A CB -0.714 18.318 19.000 0.053 0.000 1.025 266 A HN 0.837 nan 8.150 nan 0.000 0.490 267 N N -0.599 118.136 118.700 0.057 0.000 3.316 267 N HA 0.295 5.035 4.740 -0.000 0.000 0.300 267 N C 0.099 175.599 175.510 -0.017 0.000 1.567 267 N CA -0.502 52.567 53.050 0.031 0.000 0.821 267 N CB 0.894 39.351 38.487 -0.049 0.000 1.748 267 N HN 0.401 nan 8.380 nan 0.000 0.603 268 K N -0.493 119.886 120.400 -0.035 0.000 2.217 268 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 268 K C 1.379 177.958 176.600 -0.035 0.000 1.051 268 K CA 0.863 57.135 56.287 -0.026 0.000 0.952 268 K CB 0.012 32.500 32.500 -0.019 0.000 0.736 268 K HN 0.512 nan 8.250 nan 0.000 0.453 269 K N 0.038 120.396 120.400 -0.070 0.000 2.288 269 K HA -0.014 4.306 4.320 -0.000 0.000 0.201 269 K C -0.526 176.049 176.600 -0.043 0.000 1.048 269 K CA 0.950 57.204 56.287 -0.054 0.000 0.956 269 K CB 0.306 32.755 32.500 -0.085 0.000 0.746 269 K HN -0.036 nan 8.250 nan 0.000 0.461 270 S N 1.691 117.361 115.700 -0.050 0.000 2.413 270 S HA 0.198 4.668 4.470 -0.000 0.000 0.170 270 S C -2.276 172.322 174.600 -0.003 0.000 1.294 270 S CA -0.951 57.236 58.200 -0.021 0.000 1.201 270 S CB 1.786 64.978 63.200 -0.013 0.000 1.328 270 S HN 0.128 nan 8.310 nan 0.000 0.418 271 P HA -0.039 nan 4.420 nan 0.000 0.225 271 P C 0.645 177.948 177.300 0.005 0.000 1.148 271 P CA 0.830 63.934 63.100 0.007 0.000 0.779 271 P CB 0.233 31.936 31.700 0.005 0.000 0.780 272 K N -0.298 120.100 120.400 -0.003 0.000 2.372 272 K HA 0.315 4.635 4.320 -0.000 0.000 0.200 272 K C 1.054 177.643 176.600 -0.017 0.000 1.022 272 K CA 0.305 56.586 56.287 -0.011 0.000 1.125 272 K CB 0.450 32.941 32.500 -0.015 0.000 0.855 272 K HN 0.207 nan 8.250 nan 0.000 0.524 273 G N 1.527 110.323 108.800 -0.007 0.000 2.707 273 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.686 273 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.686 273 G C 0.111 174.953 174.900 -0.096 0.000 1.315 273 G CA -0.014 45.076 45.100 -0.018 0.000 0.832 273 G HN 0.158 nan 8.290 nan 0.000 0.573 274 K N -0.821 119.424 120.400 -0.258 0.000 2.312 274 K HA 0.314 4.634 4.320 -0.000 0.000 0.206 274 K C 0.998 177.435 176.600 -0.272 0.000 1.121 274 K CA -0.053 56.039 56.287 -0.326 0.000 0.923 274 K CB -0.097 32.016 32.500 -0.645 0.000 1.162 274 K HN 0.446 nan 8.250 nan 0.000 0.478 275 L N 4.010 125.036 121.223 -0.329 0.000 2.562 275 L HA 0.119 4.459 4.340 -0.000 0.000 0.271 275 L C -0.004 176.780 176.870 -0.144 0.000 1.167 275 L CA 0.004 54.737 54.840 -0.178 0.000 0.917 275 L CB 0.070 42.069 42.059 -0.101 0.000 1.187 275 L HN 0.067 nan 8.230 nan 0.000 0.482 276 R N 1.845 122.249 120.500 -0.161 0.000 2.698 276 R HA 0.037 4.377 4.340 -0.000 0.000 0.266 276 R C 0.957 177.067 176.300 -0.317 0.000 1.026 276 R CA -0.213 55.728 56.100 -0.266 0.000 1.102 276 R CB 0.120 30.160 30.300 -0.433 0.000 0.978 276 R HN 0.559 nan 8.270 nan 0.000 0.436 277 L N 2.677 123.729 121.223 -0.286 0.000 1.982 277 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 277 L C 1.642 178.374 176.870 -0.230 0.000 1.078 277 L CA 1.525 56.245 54.840 -0.200 0.000 0.749 277 L CB -0.468 41.525 42.059 -0.110 0.000 0.894 277 L HN 0.669 nan 8.230 nan 0.000 0.436 278 L N -0.876 120.184 121.223 -0.271 0.000 2.051 278 L HA -0.271 4.069 4.340 -0.000 0.000 0.214 278 L C 2.308 179.131 176.870 -0.077 0.000 1.076 278 L CA 2.146 56.911 54.840 -0.125 0.000 0.758 278 L CB -0.798 41.268 42.059 0.012 0.000 0.890 278 L HN 0.562 nan 8.230 nan 0.000 0.433 279 Y N -3.168 117.150 120.300 0.029 0.000 2.444 279 Y HA 0.277 4.827 4.550 -0.000 0.000 0.249 279 Y C 1.759 177.667 175.900 0.014 0.000 1.134 279 Y CA -0.497 57.618 58.100 0.025 0.000 1.261 279 Y CB -0.229 38.257 38.460 0.043 0.000 1.143 279 Y HN 0.092 nan 8.280 nan 0.000 0.523 280 E N -0.281 119.879 120.200 -0.065 0.000 2.419 280 E HA 0.050 4.400 4.350 -0.000 0.000 0.197 280 E C 1.585 178.155 176.600 -0.050 0.000 0.920 280 E CA 0.757 57.143 56.400 -0.023 0.000 1.085 280 E CB -0.343 29.341 29.700 -0.026 0.000 1.084 280 E HN 0.309 nan 8.360 nan 0.000 0.490 281 C N 1.650 120.907 119.300 -0.072 0.000 2.496 281 C HA -0.058 4.402 4.460 -0.000 0.000 0.281 281 C C 2.479 177.458 174.990 -0.019 0.000 1.250 281 C CA 0.936 59.933 59.018 -0.034 0.000 1.717 281 C CB -1.301 26.419 27.740 -0.034 0.000 2.082 281 C HN 0.471 nan 8.230 nan 0.000 0.472 282 N N 1.121 119.805 118.700 -0.027 0.000 2.094 282 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 282 N C -1.062 174.445 175.510 -0.004 0.000 1.023 282 N CA 1.564 54.613 53.050 -0.001 0.000 0.857 282 N CB -0.806 37.681 38.487 -0.000 0.000 1.013 282 N HN 0.461 nan 8.380 nan 0.000 0.426 283 P HA -0.119 nan 4.420 nan 0.000 0.213 283 P C 1.348 178.657 177.300 0.014 0.000 1.170 283 P CA 1.140 64.193 63.100 -0.079 0.000 0.893 283 P CB 0.077 31.696 31.700 -0.136 0.000 0.784 284 M N -0.692 118.902 119.600 -0.010 0.000 2.082 284 M HA -0.159 4.321 4.480 -0.000 0.000 0.258 284 M C 2.153 178.477 176.300 0.040 0.000 1.069 284 M CA 2.129 57.426 55.300 -0.006 0.000 1.102 284 M CB -2.202 30.350 32.600 -0.081 0.000 1.336 284 M HN -0.108 nan 8.290 nan 0.000 0.404 285 A N -0.730 122.118 122.820 0.047 0.000 1.873 285 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 285 A C 2.219 179.858 177.584 0.092 0.000 1.193 285 A CA 2.035 54.108 52.037 0.062 0.000 0.629 285 A CB -1.412 17.624 19.000 0.060 0.000 0.826 285 A HN 0.542 nan 8.150 nan 0.000 0.447 286 Y N 0.608 120.898 120.300 -0.018 0.000 2.128 286 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 286 Y C 2.408 178.303 175.900 -0.008 0.000 1.154 286 Y CA 2.112 60.203 58.100 -0.015 0.000 1.149 286 Y CB -0.296 38.142 38.460 -0.037 0.000 0.976 286 Y HN 0.079 nan 8.280 nan 0.000 0.505 287 V N 0.042 120.065 119.914 0.182 0.000 2.343 287 V HA -0.370 3.750 4.120 -0.000 0.000 0.247 287 V C 2.448 178.551 176.094 0.015 0.000 1.051 287 V CA 1.933 64.295 62.300 0.103 0.000 1.036 287 V CB -0.675 31.244 31.823 0.159 0.000 0.654 287 V HN 0.450 nan 8.190 nan 0.000 0.451 288 M N -0.311 119.300 119.600 0.018 0.000 2.059 288 M HA -0.161 4.319 4.480 -0.000 0.000 0.259 288 M C 2.295 178.575 176.300 -0.034 0.000 1.072 288 M CA 1.816 57.116 55.300 -0.001 0.000 1.117 288 M CB -1.073 31.536 32.600 0.014 0.000 1.320 288 M HN 0.427 nan 8.290 nan 0.000 0.408 289 E N -0.505 119.661 120.200 -0.056 0.000 2.110 289 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 289 E C 1.903 178.430 176.600 -0.122 0.000 0.988 289 E CA 0.772 57.124 56.400 -0.080 0.000 0.804 289 E CB -0.045 29.603 29.700 -0.086 0.000 0.745 289 E HN 0.284 nan 8.360 nan 0.000 0.458 290 K N 0.116 120.401 120.400 -0.192 0.000 2.280 290 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 290 K C 1.542 178.083 176.600 -0.098 0.000 1.047 290 K CA 0.734 56.905 56.287 -0.194 0.000 0.942 290 K CB 0.069 32.405 32.500 -0.273 0.000 0.739 290 K HN 0.062 nan 8.250 nan 0.000 0.457 291 A N -0.554 122.225 122.820 -0.069 0.000 2.308 291 A HA 0.350 4.670 4.320 -0.000 0.000 0.217 291 A C 1.109 178.671 177.584 -0.037 0.000 1.216 291 A CA 0.749 52.760 52.037 -0.043 0.000 0.864 291 A CB 0.224 19.206 19.000 -0.030 0.000 0.902 291 A HN 0.281 nan 8.150 nan 0.000 0.499 292 G N -1.684 107.092 108.800 -0.041 0.000 2.131 292 G HA2 0.051 4.011 3.960 -0.000 0.000 0.201 292 G HA3 0.051 4.011 3.960 -0.000 0.000 0.201 292 G C 0.593 175.482 174.900 -0.017 0.000 1.000 292 G CA 0.197 45.280 45.100 -0.029 0.000 0.680 292 G HN 1.267 nan 8.290 nan 0.000 0.514 293 G N -1.184 107.607 108.800 -0.016 0.000 2.642 293 G HA2 0.829 4.789 3.960 -0.000 0.000 0.291 293 G HA3 0.829 4.789 3.960 -0.000 0.000 0.291 293 G C -0.344 174.555 174.900 -0.001 0.000 1.345 293 G CA -0.977 44.123 45.100 -0.000 0.000 1.043 293 G HN 0.659 nan 8.290 nan 0.000 0.528 294 L N -1.071 120.158 121.223 0.010 0.000 2.327 294 L HA 0.768 5.108 4.340 -0.000 0.000 0.258 294 L C -0.304 176.575 176.870 0.016 0.000 1.024 294 L CA -1.072 53.772 54.840 0.007 0.000 0.825 294 L CB 2.576 44.638 42.059 0.006 0.000 1.386 294 L HN 0.686 nan 8.230 nan 0.000 0.417 295 A N 0.688 123.515 122.820 0.012 0.000 2.497 295 A HA 0.662 4.982 4.320 -0.000 0.000 0.280 295 A C -0.846 176.739 177.584 0.002 0.000 1.065 295 A CA -0.332 51.717 52.037 0.019 0.000 0.781 295 A CB 1.706 20.725 19.000 0.032 0.000 1.289 295 A HN 0.527 nan 8.150 nan 0.000 0.415 296 T N 0.110 114.654 114.554 -0.015 0.000 2.901 296 T HA 0.606 4.956 4.350 -0.000 0.000 0.293 296 T C 1.058 175.716 174.700 -0.070 0.000 1.084 296 T CA 0.473 62.544 62.100 -0.047 0.000 1.008 296 T CB 1.452 70.279 68.868 -0.069 0.000 1.170 296 T HN 1.094 nan 8.240 nan 0.000 0.509 297 T N -0.537 113.955 114.554 -0.103 0.000 3.107 297 T HA 0.420 4.770 4.350 -0.000 0.000 0.249 297 T C 1.603 176.145 174.700 -0.264 0.000 1.096 297 T CA 0.743 62.768 62.100 -0.125 0.000 1.012 297 T CB -0.099 68.710 68.868 -0.098 0.000 0.977 297 T HN 1.427 nan 8.240 nan 0.000 0.527 298 G N 1.998 110.589 108.800 -0.349 0.000 2.284 298 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.230 298 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.230 298 G C 0.913 175.439 174.900 -0.623 0.000 1.021 298 G CA 0.374 45.016 45.100 -0.763 0.000 0.619 298 G HN 0.548 nan 8.290 nan 0.000 0.510 299 K N 0.574 120.757 120.400 -0.362 0.000 2.399 299 K HA 0.286 4.606 4.320 -0.000 0.000 0.196 299 K C 0.655 177.181 176.600 -0.123 0.000 1.103 299 K CA 0.888 57.047 56.287 -0.214 0.000 0.986 299 K CB 0.732 33.139 32.500 -0.155 0.000 0.952 299 K HN 0.681 nan 8.250 nan 0.000 0.541 300 E N 0.075 120.208 120.200 -0.111 0.000 2.416 300 E HA 0.405 4.755 4.350 -0.000 0.000 0.280 300 E C -1.553 175.015 176.600 -0.052 0.000 1.055 300 E CA -0.955 55.407 56.400 -0.064 0.000 0.825 300 E CB 1.039 30.712 29.700 -0.045 0.000 1.312 300 E HN -0.056 nan 8.360 nan 0.000 0.452 301 A N 1.204 124.007 122.820 -0.028 0.000 2.498 301 A HA 0.288 4.608 4.320 -0.000 0.000 0.239 301 A C 1.139 178.719 177.584 -0.006 0.000 1.068 301 A CA -0.073 51.956 52.037 -0.013 0.000 0.766 301 A CB 0.496 19.496 19.000 0.000 0.000 1.003 301 A HN 0.466 nan 8.150 nan 0.000 0.497 302 V N 2.827 122.743 119.914 0.003 0.000 2.358 302 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 302 V C 2.311 178.423 176.094 0.030 0.000 1.047 302 V CA 1.859 64.165 62.300 0.010 0.000 1.035 302 V CB -0.846 30.987 31.823 0.016 0.000 0.658 302 V HN 0.828 nan 8.190 nan 0.000 0.452 303 L N -0.130 121.122 121.223 0.048 0.000 2.275 303 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 303 L C 1.848 178.761 176.870 0.071 0.000 1.119 303 L CA 1.166 56.054 54.840 0.080 0.000 0.790 303 L CB -0.519 41.605 42.059 0.107 0.000 0.919 303 L HN 0.362 nan 8.230 nan 0.000 0.443 304 D N -0.065 120.361 120.400 0.043 0.000 2.355 304 D HA 0.122 4.762 4.640 -0.000 0.000 0.218 304 D C 0.665 176.979 176.300 0.023 0.000 1.004 304 D CA 0.363 54.383 54.000 0.033 0.000 0.880 304 D CB 0.098 40.909 40.800 0.019 0.000 0.911 304 D HN 0.202 nan 8.370 nan 0.000 0.528 305 I N 0.848 121.431 120.570 0.021 0.000 2.556 305 I HA -0.019 4.151 4.170 -0.000 0.000 0.284 305 I C 0.195 176.321 176.117 0.015 0.000 1.114 305 I CA -0.295 61.011 61.300 0.010 0.000 1.418 305 I CB 1.283 39.284 38.000 0.001 0.000 1.394 305 I HN -0.341 nan 8.210 nan 0.000 0.552 306 V N 8.672 128.588 119.914 0.003 0.000 2.348 306 V HA 0.235 4.355 4.120 -0.000 0.000 0.270 306 V C -1.809 174.279 176.094 -0.009 0.000 1.037 306 V CA -1.546 60.751 62.300 -0.005 0.000 0.872 306 V CB 0.500 32.317 31.823 -0.011 0.000 1.002 306 V HN 0.628 nan 8.190 nan 0.000 0.464 307 P HA 0.157 nan 4.420 nan 0.000 0.271 307 P C 0.621 177.911 177.300 -0.018 0.000 1.216 307 P CA 0.008 63.102 63.100 -0.010 0.000 0.771 307 P CB 1.383 33.083 31.700 -0.001 0.000 0.864 308 T N -1.360 113.185 114.554 -0.015 0.000 3.034 308 T HA 0.115 4.465 4.350 -0.000 0.000 0.248 308 T C 0.214 174.905 174.700 -0.015 0.000 1.040 308 T CA 0.308 62.399 62.100 -0.015 0.000 1.107 308 T CB -0.120 68.741 68.868 -0.010 0.000 0.932 308 T HN 0.407 nan 8.240 nan 0.000 0.474 309 D N 0.621 121.015 120.400 -0.010 0.000 2.649 309 D HA 0.405 5.045 4.640 -0.000 0.000 0.249 309 D C 0.933 177.224 176.300 -0.015 0.000 1.112 309 D CA -0.983 53.011 54.000 -0.009 0.000 0.850 309 D CB 1.463 42.273 40.800 0.017 0.000 1.399 309 D HN 0.191 nan 8.370 nan 0.000 0.503 310 I N 0.853 121.387 120.570 -0.061 0.000 3.010 310 I HA 0.029 4.199 4.170 -0.000 0.000 0.271 310 I C 0.604 176.711 176.117 -0.016 0.000 1.293 310 I CA 1.158 62.412 61.300 -0.078 0.000 1.452 310 I CB -0.235 37.668 38.000 -0.161 0.000 1.082 310 I HN 0.326 nan 8.210 nan 0.000 0.484 311 H N 1.416 120.526 119.070 0.066 0.000 2.674 311 H HA 0.269 4.825 4.556 0.000 0.000 0.274 311 H C 0.213 175.529 175.328 -0.021 0.000 1.121 311 H CA -0.314 55.781 56.048 0.079 0.000 1.132 311 H CB -0.079 29.748 29.762 0.108 0.000 1.606 311 H HN 0.630 nan 8.280 nan 0.000 0.558 312 Q N 1.010 120.842 119.800 0.053 0.000 2.392 312 Q HA 0.277 4.617 4.340 -0.000 0.000 0.262 312 Q C -0.305 175.660 176.000 -0.060 0.000 1.003 312 Q CA -0.175 55.628 55.803 -0.001 0.000 0.888 312 Q CB 1.533 30.267 28.738 -0.008 0.000 1.260 312 Q HN 0.170 nan 8.270 nan 0.000 0.435 313 R N 0.545 121.012 120.500 -0.054 0.000 2.700 313 R HA 0.863 5.203 4.340 -0.000 0.000 0.253 313 R C -0.991 175.271 176.300 -0.063 0.000 1.091 313 R CA -0.567 55.486 56.100 -0.080 0.000 1.104 313 R CB 1.578 31.834 30.300 -0.074 0.000 1.202 313 R HN 0.801 nan 8.270 nan 0.000 0.532 314 A N 0.803 123.584 122.820 -0.065 0.000 2.589 314 A HA 0.567 4.887 4.320 -0.000 0.000 0.296 314 A C -2.786 174.784 177.584 -0.024 0.000 1.062 314 A CA -1.622 50.390 52.037 -0.042 0.000 0.686 314 A CB 1.884 20.860 19.000 -0.039 0.000 1.282 314 A HN 0.369 nan 8.150 nan 0.000 0.404 315 P HA 0.585 nan 4.420 nan 0.000 0.277 315 P C -0.971 176.345 177.300 0.027 0.000 1.240 315 P CA -0.009 63.103 63.100 0.021 0.000 0.798 315 P CB 0.850 32.544 31.700 -0.010 0.000 0.979 316 I N 2.742 123.356 120.570 0.073 0.000 2.586 316 I HA 0.453 4.623 4.170 -0.000 0.000 0.288 316 I C -1.761 174.414 176.117 0.097 0.000 1.147 316 I CA -0.272 61.084 61.300 0.093 0.000 1.047 316 I CB 1.071 39.163 38.000 0.154 0.000 1.244 316 I HN 0.170 nan 8.210 nan 0.000 0.429 317 I N 8.747 129.351 120.570 0.057 0.000 2.476 317 I HA 0.440 4.610 4.170 -0.000 0.000 0.281 317 I C -1.344 174.817 176.117 0.072 0.000 1.040 317 I CA -0.625 60.694 61.300 0.032 0.000 1.094 317 I CB 1.412 39.391 38.000 -0.035 0.000 1.219 317 I HN 0.518 nan 8.210 nan 0.000 0.450 318 L N 4.754 126.067 121.223 0.150 0.000 2.371 318 L HA 1.170 5.510 4.340 -0.000 0.000 0.262 318 L C -0.157 176.792 176.870 0.131 0.000 1.006 318 L CA -0.246 54.667 54.840 0.122 0.000 0.818 318 L CB 1.941 44.073 42.059 0.121 0.000 1.354 318 L HN 0.594 nan 8.230 nan 0.000 0.415 319 G N -0.131 108.719 108.800 0.085 0.000 2.343 319 G HA2 0.266 4.226 3.960 -0.000 0.000 0.289 319 G HA3 0.266 4.226 3.960 -0.000 0.000 0.289 319 G C -1.345 173.591 174.900 0.060 0.000 1.295 319 G CA -0.509 44.643 45.100 0.086 0.000 0.869 319 G HN 0.778 nan 8.290 nan 0.000 0.522 320 S N 3.042 118.780 115.700 0.064 0.000 2.626 320 S HA 0.204 4.674 4.470 -0.000 0.000 0.303 320 S C -0.550 174.082 174.600 0.054 0.000 1.256 320 S CA 0.295 58.523 58.200 0.047 0.000 1.069 320 S CB 1.271 64.502 63.200 0.052 0.000 0.807 320 S HN 0.565 nan 8.310 nan 0.000 0.500 321 P HA -0.256 nan 4.420 nan 0.000 0.210 321 P C 1.132 178.463 177.300 0.051 0.000 1.151 321 P CA 1.519 64.640 63.100 0.035 0.000 0.949 321 P CB 0.074 31.787 31.700 0.022 0.000 0.786 322 E N -0.224 120.011 120.200 0.059 0.000 2.169 322 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 322 E C 1.722 178.389 176.600 0.112 0.000 1.016 322 E CA 2.049 58.495 56.400 0.076 0.000 0.817 322 E CB -0.543 29.201 29.700 0.073 0.000 0.736 322 E HN 0.445 nan 8.360 nan 0.000 0.462 323 D N -0.376 120.109 120.400 0.142 0.000 2.091 323 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 323 D C 1.961 178.320 176.300 0.098 0.000 0.980 323 D CA 0.917 55.042 54.000 0.208 0.000 0.831 323 D CB -0.045 40.925 40.800 0.284 0.000 0.987 323 D HN -0.032 nan 8.370 nan 0.000 0.460 324 V N 0.892 120.831 119.914 0.041 0.000 2.469 324 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 324 V C 2.287 178.371 176.094 -0.017 0.000 1.064 324 V CA 1.953 64.237 62.300 -0.028 0.000 1.066 324 V CB -0.821 31.003 31.823 0.002 0.000 0.667 324 V HN 0.298 nan 8.190 nan 0.000 0.461 325 T N -0.691 113.880 114.554 0.029 0.000 2.737 325 T HA -0.214 4.136 4.350 -0.000 0.000 0.265 325 T C 1.875 176.614 174.700 0.066 0.000 1.038 325 T CA 1.598 63.724 62.100 0.043 0.000 1.144 325 T CB -0.221 68.676 68.868 0.048 0.000 0.866 325 T HN 0.602 nan 8.240 nan 0.000 0.434 326 E N 0.312 120.576 120.200 0.106 0.000 2.130 326 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 326 E C 2.075 178.781 176.600 0.177 0.000 0.998 326 E CA 0.889 57.393 56.400 0.175 0.000 0.806 326 E CB -0.130 29.745 29.700 0.293 0.000 0.738 326 E HN 0.220 nan 8.360 nan 0.000 0.459 327 L N 0.788 122.017 121.223 0.009 0.000 2.005 327 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 327 L C 2.189 179.090 176.870 0.051 0.000 1.072 327 L CA 1.517 56.252 54.840 -0.174 0.000 0.744 327 L CB -0.720 41.035 42.059 -0.508 0.000 0.895 327 L HN 0.224 nan 8.230 nan 0.000 0.433 328 L N -0.500 120.778 121.223 0.091 0.000 2.129 328 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 328 L C 2.506 179.467 176.870 0.152 0.000 1.087 328 L CA 1.562 56.495 54.840 0.153 0.000 0.757 328 L CB -0.470 41.626 42.059 0.063 0.000 0.896 328 L HN 0.425 nan 8.230 nan 0.000 0.434 329 E N 0.096 120.359 120.200 0.105 0.000 2.028 329 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 329 E C 2.268 178.931 176.600 0.105 0.000 0.988 329 E CA 1.148 57.603 56.400 0.093 0.000 0.799 329 E CB -0.131 29.614 29.700 0.075 0.000 0.755 329 E HN 0.444 nan 8.360 nan 0.000 0.447 330 I N 0.607 121.231 120.570 0.090 0.000 2.300 330 I HA -0.327 3.843 4.170 -0.000 0.000 0.252 330 I C 2.067 178.184 176.117 0.001 0.000 1.119 330 I CA 1.195 62.540 61.300 0.074 0.000 1.384 330 I CB -0.256 37.758 38.000 0.023 0.000 1.062 330 I HN 0.153 nan 8.210 nan 0.000 0.426 331 Y N 1.328 121.640 120.300 0.021 0.000 2.089 331 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 331 Y C 2.496 178.428 175.900 0.054 0.000 1.139 331 Y CA 1.734 59.830 58.100 -0.008 0.000 1.123 331 Y CB -0.371 38.067 38.460 -0.038 0.000 0.980 331 Y HN 0.330 nan 8.280 nan 0.000 0.493 332 Q N 0.209 120.135 119.800 0.210 0.000 2.228 332 Q HA 0.063 4.403 4.340 -0.000 0.000 0.211 332 Q C 1.263 177.325 176.000 0.104 0.000 0.890 332 Q CA 0.208 56.096 55.803 0.141 0.000 0.953 332 Q CB 0.114 28.912 28.738 0.101 0.000 1.053 332 Q HN 0.363 nan 8.270 nan 0.000 0.471 333 K N 0.176 120.648 120.400 0.119 0.000 2.354 333 K HA 0.031 4.351 4.320 -0.000 0.000 0.194 333 K C 0.733 177.361 176.600 0.046 0.000 1.045 333 K CA 0.184 56.511 56.287 0.067 0.000 1.026 333 K CB 0.507 33.047 32.500 0.068 0.000 0.866 333 K HN 0.372 nan 8.250 nan 0.000 0.530 334 H N -0.329 118.737 119.070 -0.007 0.000 2.505 334 H HA 0.298 4.854 4.556 -0.000 0.000 0.286 334 H C -0.220 175.119 175.328 0.018 0.000 1.072 334 H CA -0.077 55.963 56.048 -0.013 0.000 1.141 334 H CB 1.027 30.756 29.762 -0.055 0.000 1.550 334 H HN 0.155 nan 8.280 nan 0.000 0.547 335 A N 0.000 122.897 122.820 0.128 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.094 52.037 0.094 0.000 0.836 335 A CB 0.000 19.063 19.000 0.105 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486