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 2ps9_1_B DATA FIRST_RESID 27 DATA SEQUENCE AVVASLKPVG FIASAIADGV TETEVLLPDG ASEHDYSLRP SDVKRLQNAD DATA SEQUENCE LVVWVGPEME AFMQKPVSKL PGAKQVTIAQ LEDVKPLLMK SIHGXXXXXX DATA SEQUENCE XXXXXXXXXX XXDFNMHLWL SPEIARATAV AIHGKLVELM PQSRAKLDAN DATA SEQUENCE LKDFEAQLAS TETQVGNELA PLKGKGYFVF HDAYGYFEKQ FGLTPLGHFT DATA SEQUENCE VNPEIQPGAQ RLHEIRTQLV EQKATcVFAE PQFRPAVVES VARGTSVRMG DATA SEQUENCE TLDPLGTNIK LGKTSYSEFL SQLANQYASc LKG 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.571 177.584 -0.022 0.000 1.274 27 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 27 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 28 V N 2.347 122.247 119.914 -0.023 0.000 2.498 28 V HA 0.447 4.566 4.120 -0.003 0.000 0.279 28 V C 0.207 176.284 176.094 -0.027 0.000 1.048 28 V CA -0.435 61.850 62.300 -0.025 0.000 0.967 28 V CB 1.533 33.339 31.823 -0.028 0.000 0.988 28 V HN 0.670 nan 8.190 nan 0.000 0.473 29 V N 4.889 124.786 119.914 -0.029 0.000 2.357 29 V HA 0.681 4.799 4.120 -0.003 0.000 0.284 29 V C 0.451 176.526 176.094 -0.032 0.000 1.018 29 V CA -0.402 61.878 62.300 -0.033 0.000 0.841 29 V CB 1.448 33.250 31.823 -0.036 0.000 0.991 29 V HN 0.996 nan 8.190 nan 0.000 0.437 30 A N 3.685 126.479 122.820 -0.043 0.000 2.306 30 A HA 0.621 4.939 4.320 -0.003 0.000 0.314 30 A C 1.246 178.801 177.584 -0.048 0.000 1.164 30 A CA 0.186 52.193 52.037 -0.050 0.000 0.822 30 A CB 1.209 20.151 19.000 -0.096 0.000 1.130 30 A HN 1.002 nan 8.150 nan 0.000 0.496 31 S N 2.454 118.146 115.700 -0.012 0.000 2.355 31 S HA 0.033 4.502 4.470 -0.003 0.000 0.222 31 S C 0.582 175.163 174.600 -0.032 0.000 1.031 31 S CA 0.850 59.069 58.200 0.031 0.000 0.993 31 S CB -0.677 62.574 63.200 0.083 0.000 0.859 31 S HN 0.578 nan 8.310 nan 0.000 0.453 32 L N 0.357 121.468 121.223 -0.187 0.000 2.323 32 L HA 0.512 4.851 4.340 -0.003 0.000 0.265 32 L C 1.227 177.796 176.870 -0.502 0.000 1.012 32 L CA -0.954 53.664 54.840 -0.369 0.000 0.820 32 L CB 1.500 43.205 42.059 -0.590 0.000 1.334 32 L HN -0.060 nan 8.230 nan 0.000 0.427 33 K N 1.217 121.266 120.400 -0.586 0.000 2.020 33 K HA -0.139 4.179 4.320 -0.003 0.000 0.212 33 K C -0.873 174.945 176.600 -1.304 0.000 1.050 33 K CA 1.940 57.752 56.287 -0.792 0.000 0.929 33 K CB -0.617 31.466 32.500 -0.696 0.000 0.714 33 K HN 0.460 nan 8.250 nan 0.000 0.443 34 P HA -0.113 nan 4.420 nan 0.000 0.220 34 P C 1.185 178.210 177.300 -0.458 0.000 1.148 34 P CA 0.904 63.329 63.100 -1.126 0.000 0.803 34 P CB 0.100 31.225 31.700 -0.957 0.000 0.782 35 V N -0.208 119.438 119.914 -0.446 0.000 2.515 35 V HA -0.113 4.006 4.120 -0.003 0.000 0.250 35 V C 2.568 178.546 176.094 -0.194 0.000 1.058 35 V CA 2.328 64.498 62.300 -0.217 0.000 1.064 35 V CB -1.843 29.869 31.823 -0.185 0.000 0.675 35 V HN 0.169 nan 8.190 nan 0.000 0.461 36 G N -0.548 108.077 108.800 -0.291 0.000 2.421 36 G HA2 -0.173 3.786 3.960 -0.003 0.000 0.217 36 G HA3 -0.173 3.786 3.960 -0.003 0.000 0.217 36 G C 1.349 176.248 174.900 -0.002 0.000 1.143 36 G CA 0.438 45.434 45.100 -0.173 0.000 0.784 36 G HN 0.413 nan 8.290 nan 0.000 0.541 37 F N 1.185 121.112 119.950 -0.037 0.000 2.102 37 F HA 0.061 4.586 4.527 -0.003 0.000 0.298 37 F C 2.612 178.442 175.800 0.049 0.000 1.105 37 F CA 0.052 58.093 58.000 0.067 0.000 1.239 37 F CB -0.911 38.206 39.000 0.196 0.000 0.991 37 F HN 0.090 nan 8.300 nan 0.000 0.474 38 I N 0.059 120.693 120.570 0.107 0.000 2.142 38 I HA -0.273 3.895 4.170 -0.003 0.000 0.240 38 I C 2.660 178.632 176.117 -0.241 0.000 1.078 38 I CA 1.349 62.523 61.300 -0.210 0.000 1.343 38 I CB -0.987 36.806 38.000 -0.344 0.000 1.046 38 I HN 0.061 nan 8.210 nan 0.000 0.405 39 A N 0.935 123.674 122.820 -0.134 0.000 1.940 39 A HA -0.252 4.066 4.320 -0.003 0.000 0.219 39 A C 2.513 180.060 177.584 -0.062 0.000 1.176 39 A CA 2.420 54.394 52.037 -0.104 0.000 0.631 39 A CB -0.934 18.024 19.000 -0.070 0.000 0.814 39 A HN 0.561 nan 8.150 nan 0.000 0.446 40 S N -0.011 115.689 115.700 -0.001 0.000 2.402 40 S HA 0.093 4.561 4.470 -0.003 0.000 0.229 40 S C 2.050 176.670 174.600 0.034 0.000 1.021 40 S CA 1.186 59.409 58.200 0.038 0.000 0.974 40 S CB -0.636 62.624 63.200 0.101 0.000 0.800 40 S HN 0.927 nan 8.310 nan 0.000 0.484 41 A N 1.343 124.177 122.820 0.023 0.000 2.019 41 A HA 0.179 4.497 4.320 -0.003 0.000 0.219 41 A C 2.135 179.720 177.584 0.001 0.000 1.164 41 A CA 1.355 53.423 52.037 0.052 0.000 0.644 41 A CB -0.564 18.504 19.000 0.112 0.000 0.805 41 A HN 0.636 nan 8.150 nan 0.000 0.449 42 I N -1.888 118.637 120.570 -0.075 0.000 3.616 42 I HA 0.065 4.234 4.170 -0.003 0.000 0.296 42 I C 2.374 178.484 176.117 -0.013 0.000 1.226 42 I CA 0.728 62.003 61.300 -0.043 0.000 1.394 42 I CB 0.121 38.064 38.000 -0.095 0.000 1.171 42 I HN 0.251 nan 8.210 nan 0.000 0.442 43 A N -0.164 122.642 122.820 -0.024 0.000 2.238 43 A HA -0.078 4.240 4.320 -0.003 0.000 0.208 43 A C 0.895 178.479 177.584 0.001 0.000 1.177 43 A CA 0.108 52.136 52.037 -0.016 0.000 0.804 43 A CB -0.471 18.516 19.000 -0.023 0.000 0.823 43 A HN 0.344 nan 8.150 nan 0.000 0.482 44 D N 0.274 120.683 120.400 0.014 0.000 2.472 44 D HA 0.231 4.869 4.640 -0.003 0.000 0.248 44 D C 1.286 177.599 176.300 0.022 0.000 1.174 44 D CA 1.491 55.506 54.000 0.025 0.000 0.883 44 D CB 0.295 41.120 40.800 0.042 0.000 1.149 44 D HN 0.523 nan 8.370 nan 0.000 0.488 45 G N 2.462 111.272 108.800 0.018 0.000 2.184 45 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.264 45 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.264 45 G C 0.892 175.797 174.900 0.008 0.000 0.975 45 G CA 0.427 45.535 45.100 0.015 0.000 0.642 45 G HN 0.524 nan 8.290 nan 0.000 0.536 46 V N -1.364 118.552 119.914 0.003 0.000 3.307 46 V HA 0.514 4.632 4.120 -0.003 0.000 0.244 46 V C 1.065 177.154 176.094 -0.009 0.000 1.196 46 V CA 1.846 64.143 62.300 -0.006 0.000 1.132 46 V CB 1.098 32.912 31.823 -0.015 0.000 0.875 46 V HN 0.821 nan 8.190 nan 0.000 0.468 47 T N -0.902 113.649 114.554 -0.007 0.000 2.652 47 T HA 0.332 4.680 4.350 -0.003 0.000 0.303 47 T C -2.009 172.688 174.700 -0.005 0.000 1.738 47 T CA -0.571 61.524 62.100 -0.008 0.000 0.969 47 T CB 1.537 70.396 68.868 -0.015 0.000 1.778 47 T HN 0.211 nan 8.240 nan 0.000 0.494 48 E N 0.906 121.102 120.200 -0.006 0.000 2.283 48 E HA 0.647 4.995 4.350 -0.003 0.000 0.271 48 E C -0.749 175.847 176.600 -0.007 0.000 1.031 48 E CA -0.381 56.017 56.400 -0.003 0.000 0.868 48 E CB 1.349 31.046 29.700 -0.004 0.000 1.094 48 E HN 0.461 nan 8.360 nan 0.000 0.401 49 T N 1.757 116.309 114.554 -0.003 0.000 2.812 49 T HA 0.402 4.751 4.350 -0.003 0.000 0.282 49 T C -0.639 174.053 174.700 -0.012 0.000 0.990 49 T CA -0.767 61.327 62.100 -0.010 0.000 0.960 49 T CB 0.935 69.801 68.868 -0.002 0.000 0.948 49 T HN 0.300 nan 8.240 nan 0.000 0.438 50 E N 1.529 121.715 120.200 -0.023 0.000 2.227 50 E HA 0.624 4.973 4.350 -0.003 0.000 0.268 50 E C -1.061 175.510 176.600 -0.048 0.000 0.907 50 E CA -0.865 55.518 56.400 -0.029 0.000 0.786 50 E CB 2.136 31.821 29.700 -0.024 0.000 1.191 50 E HN 0.260 nan 8.360 nan 0.000 0.411 51 V N 4.489 124.367 119.914 -0.061 0.000 2.417 51 V HA 0.149 4.267 4.120 -0.003 0.000 0.291 51 V C 1.100 177.149 176.094 -0.076 0.000 1.024 51 V CA -0.323 61.921 62.300 -0.094 0.000 0.861 51 V CB 1.365 33.100 31.823 -0.146 0.000 0.985 51 V HN 0.757 nan 8.190 nan 0.000 0.436 52 L N 3.551 124.743 121.223 -0.052 0.000 2.027 52 L HA 0.031 4.369 4.340 -0.003 0.000 0.206 52 L C 1.096 177.905 176.870 -0.102 0.000 1.074 52 L CA 1.172 56.005 54.840 -0.011 0.000 0.745 52 L CB -0.015 42.100 42.059 0.095 0.000 0.898 52 L HN 0.451 nan 8.230 nan 0.000 0.433 53 L N 1.897 122.991 121.223 -0.216 0.000 2.369 53 L HA 0.251 4.589 4.340 -0.003 0.000 0.279 53 L C -2.139 174.494 176.870 -0.396 0.000 1.108 53 L CA -1.490 53.038 54.840 -0.520 0.000 0.852 53 L CB 0.280 42.031 42.059 -0.513 0.000 1.169 53 L HN -0.189 nan 8.230 nan 0.000 0.452 54 P HA 0.102 nan 4.420 nan 0.000 0.272 54 P C -1.108 176.074 177.300 -0.197 0.000 1.230 54 P CA -0.381 62.589 63.100 -0.215 0.000 0.788 54 P CB 0.386 32.004 31.700 -0.136 0.000 0.949 55 D N 0.576 120.905 120.400 -0.118 0.000 2.506 55 D HA 0.222 4.861 4.640 -0.003 0.000 0.234 55 D C 1.671 177.931 176.300 -0.066 0.000 1.143 55 D CA 1.884 55.836 54.000 -0.079 0.000 0.871 55 D CB -0.105 40.675 40.800 -0.033 0.000 1.190 55 D HN 0.680 nan 8.370 nan 0.000 0.459 56 G N 0.780 109.554 108.800 -0.045 0.000 2.267 56 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.257 56 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.257 56 G C 0.556 175.429 174.900 -0.044 0.000 0.998 56 G CA 0.495 45.583 45.100 -0.021 0.000 0.620 56 G HN 0.887 nan 8.290 nan 0.000 0.529 57 A N -0.140 122.611 122.820 -0.115 0.000 2.304 57 A HA 0.792 5.110 4.320 -0.003 0.000 0.271 57 A C 0.651 178.141 177.584 -0.157 0.000 1.091 57 A CA 1.044 52.985 52.037 -0.160 0.000 0.812 57 A CB 1.038 19.825 19.000 -0.355 0.000 1.056 57 A HN 1.728 nan 8.150 nan 0.000 0.489 58 S N -0.522 115.112 115.700 -0.110 0.000 2.472 58 S HA 0.323 4.791 4.470 -0.003 0.000 0.303 58 S C 1.034 175.591 174.600 -0.071 0.000 1.099 58 S CA -0.029 58.143 58.200 -0.047 0.000 1.077 58 S CB 1.006 64.225 63.200 0.031 0.000 1.031 58 S HN 0.760 nan 8.310 nan 0.000 0.487 59 E N 3.637 123.787 120.200 -0.082 0.000 2.265 59 E HA -0.198 4.150 4.350 -0.003 0.000 0.196 59 E C 0.278 176.884 176.600 0.011 0.000 0.996 59 E CA 1.427 57.801 56.400 -0.045 0.000 0.832 59 E CB -0.483 29.142 29.700 -0.126 0.000 0.756 59 E HN 0.867 nan 8.360 nan 0.000 0.491 60 H N -0.220 118.994 119.070 0.239 0.000 2.586 60 H HA 0.235 4.789 4.556 -0.003 0.000 0.273 60 H C -0.209 175.222 175.328 0.170 0.000 0.997 60 H CA 0.384 56.564 56.048 0.220 0.000 1.177 60 H CB 0.568 30.439 29.762 0.181 0.000 1.471 60 H HN 0.136 nan 8.280 nan 0.000 0.538 61 D N 0.200 120.726 120.400 0.209 0.000 2.735 61 D HA 0.104 4.743 4.640 -0.003 0.000 0.291 61 D C -1.449 174.935 176.300 0.140 0.000 1.205 61 D CA -0.365 53.724 54.000 0.147 0.000 0.777 61 D CB -0.129 40.731 40.800 0.099 0.000 1.234 61 D HN 0.044 nan 8.370 nan 0.000 0.520 62 Y N -0.047 120.209 120.300 -0.075 0.000 2.552 62 Y HA 0.606 5.155 4.550 -0.002 0.000 0.337 62 Y C -1.345 174.458 175.900 -0.162 0.000 1.094 62 Y CA -0.747 57.211 58.100 -0.237 0.000 1.028 62 Y CB 1.977 40.075 38.460 -0.603 0.000 1.321 62 Y HN -0.020 nan 8.280 nan 0.000 0.456 63 S N 4.451 119.664 115.700 -0.812 0.000 2.526 63 S HA 0.608 5.077 4.470 -0.003 0.000 0.293 63 S C -1.044 173.055 174.600 -0.835 0.000 1.092 63 S CA -0.875 57.003 58.200 -0.537 0.000 0.980 63 S CB 1.496 64.518 63.200 -0.297 0.000 1.048 63 S HN 0.625 nan 8.310 nan 0.000 0.483 64 L N 2.365 123.394 121.223 -0.322 0.000 2.461 64 L HA 0.253 4.591 4.340 -0.003 0.000 0.272 64 L C 0.951 177.715 176.870 -0.178 0.000 1.197 64 L CA -0.212 54.530 54.840 -0.163 0.000 0.836 64 L CB 0.256 42.341 42.059 0.042 0.000 1.105 64 L HN 0.518 nan 8.230 nan 0.000 0.477 65 R N 2.775 123.215 120.500 -0.099 0.000 2.590 65 R HA 0.059 4.398 4.340 -0.003 0.000 0.274 65 R C -1.491 174.782 176.300 -0.046 0.000 1.061 65 R CA -1.342 54.717 56.100 -0.068 0.000 1.081 65 R CB 0.068 30.355 30.300 -0.021 0.000 0.984 65 R HN 0.385 nan 8.270 nan 0.000 0.448 66 P HA -0.235 nan 4.420 nan 0.000 0.217 66 P C 1.002 178.287 177.300 -0.025 0.000 1.148 66 P CA 1.500 64.580 63.100 -0.034 0.000 0.834 66 P CB 0.171 31.851 31.700 -0.032 0.000 0.783 67 S N -2.025 113.663 115.700 -0.020 0.000 2.522 67 S HA -0.077 4.391 4.470 -0.003 0.000 0.227 67 S C 1.473 176.065 174.600 -0.013 0.000 0.986 67 S CA 0.740 58.931 58.200 -0.015 0.000 0.929 67 S CB -0.836 62.356 63.200 -0.012 0.000 0.769 67 S HN 0.062 nan 8.310 nan 0.000 0.529 68 D N 1.575 121.969 120.400 -0.010 0.000 2.312 68 D HA 0.056 4.694 4.640 -0.003 0.000 0.211 68 D C 1.900 178.189 176.300 -0.019 0.000 0.964 68 D CA 0.425 54.423 54.000 -0.004 0.000 0.877 68 D CB -0.097 40.715 40.800 0.020 0.000 0.924 68 D HN 0.348 nan 8.370 nan 0.000 0.515 69 V N 2.047 121.946 119.914 -0.024 0.000 2.307 69 V HA -0.248 3.870 4.120 -0.003 0.000 0.245 69 V C 2.449 178.523 176.094 -0.033 0.000 1.045 69 V CA 1.817 64.097 62.300 -0.034 0.000 1.024 69 V CB -0.529 31.275 31.823 -0.032 0.000 0.651 69 V HN 0.330 nan 8.190 nan 0.000 0.449 70 K N 0.650 121.034 120.400 -0.026 0.000 2.217 70 K HA -0.171 4.147 4.320 -0.003 0.000 0.202 70 K C 2.253 178.838 176.600 -0.026 0.000 1.051 70 K CA 1.361 57.633 56.287 -0.025 0.000 0.952 70 K CB -0.277 32.211 32.500 -0.020 0.000 0.736 70 K HN 0.284 nan 8.250 nan 0.000 0.453 71 R N 0.473 120.959 120.500 -0.024 0.000 2.096 71 R HA -0.071 4.267 4.340 -0.003 0.000 0.235 71 R C 2.002 178.281 176.300 -0.034 0.000 1.127 71 R CA 0.917 57.002 56.100 -0.024 0.000 0.968 71 R CB -0.098 30.192 30.300 -0.018 0.000 0.861 71 R HN 0.133 nan 8.270 nan 0.000 0.440 72 L N 1.037 122.233 121.223 -0.044 0.000 2.005 72 L HA -0.130 4.208 4.340 -0.003 0.000 0.207 72 L C 2.320 179.157 176.870 -0.055 0.000 1.072 72 L CA 1.700 56.502 54.840 -0.063 0.000 0.744 72 L CB -1.052 40.954 42.059 -0.088 0.000 0.895 72 L HN 0.209 nan 8.230 nan 0.000 0.433 73 Q N -0.676 119.095 119.800 -0.047 0.000 2.152 73 Q HA -0.201 4.137 4.340 -0.003 0.000 0.206 73 Q C 1.569 177.550 176.000 -0.032 0.000 0.985 73 Q CA 1.437 57.217 55.803 -0.039 0.000 0.863 73 Q CB -0.189 28.530 28.738 -0.033 0.000 0.904 73 Q HN 0.539 nan 8.270 nan 0.000 0.422 74 N N -0.206 118.476 118.700 -0.030 0.000 2.398 74 N HA 0.109 4.848 4.740 -0.003 0.000 0.188 74 N C -0.409 175.086 175.510 -0.025 0.000 1.122 74 N CA 0.046 53.081 53.050 -0.025 0.000 0.866 74 N CB 0.423 38.898 38.487 -0.021 0.000 0.970 74 N HN 0.085 nan 8.380 nan 0.000 0.462 75 A N 0.800 123.602 122.820 -0.031 0.000 2.440 75 A HA 0.105 4.423 4.320 -0.003 0.000 0.251 75 A C 0.767 178.335 177.584 -0.027 0.000 1.089 75 A CA -0.265 51.754 52.037 -0.030 0.000 0.779 75 A CB 0.531 19.508 19.000 -0.038 0.000 1.022 75 A HN 0.033 nan 8.150 nan 0.000 0.492 76 D N 0.261 120.646 120.400 -0.024 0.000 2.117 76 D HA -0.010 4.628 4.640 -0.003 0.000 0.197 76 D C 0.001 176.288 176.300 -0.022 0.000 0.987 76 D CA 1.659 55.646 54.000 -0.023 0.000 0.829 76 D CB -0.042 40.745 40.800 -0.023 0.000 0.961 76 D HN 0.324 nan 8.370 nan 0.000 0.460 77 L N 0.267 121.477 121.223 -0.022 0.000 2.476 77 L HA 0.271 4.610 4.340 -0.003 0.000 0.269 77 L C -1.345 175.516 176.870 -0.015 0.000 0.965 77 L CA -0.610 54.221 54.840 -0.015 0.000 0.845 77 L CB 2.371 44.420 42.059 -0.016 0.000 1.259 77 L HN -0.343 nan 8.230 nan 0.000 0.403 78 V N 5.617 125.525 119.914 -0.010 0.000 2.348 78 V HA 0.448 4.566 4.120 -0.003 0.000 0.270 78 V C -0.207 175.928 176.094 0.068 0.000 1.037 78 V CA -0.641 61.650 62.300 -0.015 0.000 0.872 78 V CB 1.407 33.177 31.823 -0.088 0.000 1.002 78 V HN 0.453 nan 8.190 nan 0.000 0.464 79 V N 5.967 125.927 119.914 0.076 0.000 2.394 79 V HA 0.639 4.757 4.120 -0.003 0.000 0.282 79 V C -0.327 175.911 176.094 0.240 0.000 1.031 79 V CA -0.406 61.974 62.300 0.133 0.000 0.881 79 V CB 1.296 33.138 31.823 0.032 0.000 0.982 79 V HN 0.984 nan 8.190 nan 0.000 0.451 80 W N 3.400 124.656 121.300 -0.073 0.000 3.025 80 W HA 0.598 5.257 4.660 -0.002 0.000 0.343 80 W C -0.327 176.159 176.519 -0.055 0.000 1.246 80 W CA -0.959 56.336 57.345 -0.085 0.000 1.178 80 W CB 0.609 30.001 29.460 -0.114 0.000 1.463 80 W HN 0.200 nan 8.180 nan 0.000 0.578 81 V N 2.097 121.928 119.914 -0.138 0.000 2.346 81 V HA 0.375 4.493 4.120 -0.003 0.000 0.244 81 V C 1.191 176.876 176.094 -0.681 0.000 1.037 81 V CA 2.604 64.742 62.300 -0.269 0.000 1.029 81 V CB -1.010 30.800 31.823 -0.022 0.000 0.663 81 V HN 1.241 nan 8.190 nan 0.000 0.454 82 G N -1.277 106.895 108.800 -1.047 0.000 2.339 82 G HA2 0.046 4.005 3.960 -0.003 0.000 0.381 82 G HA3 0.046 4.005 3.960 -0.003 0.000 0.381 82 G C -2.507 171.985 174.900 -0.680 0.000 1.400 82 G CA -0.099 44.106 45.100 -1.491 0.000 1.002 82 G HN -0.018 nan 8.290 nan 0.000 0.633 83 P HA -0.127 nan 4.420 nan 0.000 0.218 83 P C 0.983 178.312 177.300 0.049 0.000 1.146 83 P CA 1.633 64.771 63.100 0.065 0.000 0.820 83 P CB 0.148 31.902 31.700 0.091 0.000 0.778 84 E N -2.242 117.952 120.200 -0.009 0.000 2.489 84 E HA 0.015 4.363 4.350 -0.003 0.000 0.193 84 E C 1.523 178.166 176.600 0.071 0.000 1.057 84 E CA 0.159 56.584 56.400 0.043 0.000 0.866 84 E CB -0.090 29.634 29.700 0.041 0.000 0.916 84 E HN 0.203 nan 8.360 nan 0.000 0.500 85 M N 0.413 120.039 119.600 0.043 0.000 3.178 85 M HA 0.126 4.604 4.480 -0.003 0.000 0.175 85 M C -0.554 175.805 176.300 0.099 0.000 1.704 85 M CA 0.872 56.224 55.300 0.088 0.000 1.550 85 M CB 0.274 32.898 32.600 0.040 0.000 0.891 85 M HN -0.327 nan 8.290 nan 0.000 0.568 86 E N 1.621 121.824 120.200 0.006 0.000 1.842 86 E HA 0.376 4.724 4.350 -0.003 0.000 0.278 86 E C 0.924 177.401 176.600 -0.206 0.000 1.171 86 E CA 0.404 56.632 56.400 -0.286 0.000 1.127 86 E CB -0.435 28.903 29.700 -0.604 0.000 1.100 86 E HN 0.503 nan 8.360 nan 0.000 0.456 87 A N 2.392 125.223 122.820 0.019 0.000 1.978 87 A HA -0.223 4.096 4.320 -0.003 0.000 0.220 87 A C 1.674 179.290 177.584 0.053 0.000 1.170 87 A CA 1.240 53.331 52.037 0.091 0.000 0.636 87 A CB -0.885 18.213 19.000 0.163 0.000 0.810 87 A HN 0.720 nan 8.150 nan 0.000 0.448 88 F N -2.605 117.420 119.950 0.124 0.000 2.494 88 F HA 0.087 4.613 4.527 -0.003 0.000 0.298 88 F C 1.671 177.479 175.800 0.013 0.000 1.106 88 F CA 1.116 59.160 58.000 0.072 0.000 1.452 88 F CB -0.469 38.602 39.000 0.118 0.000 1.085 88 F HN 0.112 nan 8.300 nan 0.000 0.569 89 M N -0.456 118.948 119.600 -0.326 0.000 2.304 89 M HA 0.065 4.543 4.480 -0.003 0.000 0.281 89 M C 2.043 178.077 176.300 -0.444 0.000 1.014 89 M CA 0.092 55.148 55.300 -0.407 0.000 1.054 89 M CB 0.166 32.357 32.600 -0.681 0.000 1.551 89 M HN 0.278 nan 8.290 nan 0.000 0.548 90 Q N 1.732 121.420 119.800 -0.187 0.000 1.967 90 Q HA -0.256 4.082 4.340 -0.003 0.000 0.210 90 Q C 1.652 177.601 176.000 -0.085 0.000 1.005 90 Q CA 2.248 58.033 55.803 -0.030 0.000 0.862 90 Q CB 0.118 28.914 28.738 0.096 0.000 0.939 90 Q HN 0.360 nan 8.270 nan 0.000 0.417 91 K N -0.514 119.855 120.400 -0.051 0.000 2.057 91 K HA -0.104 4.214 4.320 -0.003 0.000 0.207 91 K C -0.597 175.956 176.600 -0.078 0.000 1.049 91 K CA 1.516 57.777 56.287 -0.043 0.000 0.931 91 K CB -0.770 31.721 32.500 -0.015 0.000 0.714 91 K HN 0.340 nan 8.250 nan 0.000 0.440 92 P HA -0.113 nan 4.420 nan 0.000 0.216 92 P C 1.431 178.629 177.300 -0.171 0.000 1.153 92 P CA 0.910 63.938 63.100 -0.121 0.000 0.848 92 P CB 0.128 31.758 31.700 -0.117 0.000 0.787 93 V N 0.321 120.064 119.914 -0.286 0.000 2.719 93 V HA -0.155 3.963 4.120 -0.003 0.000 0.252 93 V C 2.426 178.407 176.094 -0.190 0.000 1.065 93 V CA 2.053 64.141 62.300 -0.354 0.000 1.086 93 V CB -1.426 29.917 31.823 -0.800 0.000 0.700 93 V HN 0.248 nan 8.190 nan 0.000 0.467 94 S N -0.081 115.545 115.700 -0.123 0.000 2.440 94 S HA -0.231 4.237 4.470 -0.003 0.000 0.240 94 S C 1.757 176.342 174.600 -0.025 0.000 1.014 94 S CA 1.327 59.510 58.200 -0.029 0.000 0.980 94 S CB -0.369 62.829 63.200 -0.003 0.000 0.775 94 S HN 0.640 nan 8.310 nan 0.000 0.499 95 K N -0.214 120.158 120.400 -0.047 0.000 2.379 95 K HA 0.272 4.590 4.320 -0.003 0.000 0.194 95 K C -0.305 176.275 176.600 -0.033 0.000 1.031 95 K CA -0.182 56.085 56.287 -0.033 0.000 1.037 95 K CB -0.078 32.401 32.500 -0.035 0.000 0.824 95 K HN 0.303 nan 8.250 nan 0.000 0.516 96 L N 1.978 123.172 121.223 -0.047 0.000 2.436 96 L HA 0.141 4.479 4.340 -0.003 0.000 0.265 96 L C -2.136 174.723 176.870 -0.018 0.000 1.168 96 L CA -1.693 53.123 54.840 -0.040 0.000 0.815 96 L CB -0.298 41.724 42.059 -0.063 0.000 1.109 96 L HN -0.110 nan 8.230 nan 0.000 0.462 97 P HA 0.004 nan 4.420 nan 0.000 0.265 97 P C 0.702 178.007 177.300 0.008 0.000 1.187 97 P CA 0.317 63.416 63.100 -0.003 0.000 0.766 97 P CB 0.547 32.243 31.700 -0.006 0.000 0.820 98 G N 2.343 111.153 108.800 0.016 0.000 2.408 98 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.217 98 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.217 98 G C 1.376 176.291 174.900 0.025 0.000 1.150 98 G CA 0.714 45.831 45.100 0.028 0.000 0.776 98 G HN 0.585 nan 8.290 nan 0.000 0.542 99 A N -0.161 122.667 122.820 0.013 0.000 2.216 99 A HA 0.158 4.476 4.320 -0.003 0.000 0.214 99 A C 2.123 179.711 177.584 0.007 0.000 1.160 99 A CA 1.547 53.589 52.037 0.009 0.000 0.725 99 A CB -0.204 18.798 19.000 0.002 0.000 0.784 99 A HN 0.362 nan 8.150 nan 0.000 0.472 100 K N -0.554 119.850 120.400 0.008 0.000 2.211 100 K HA 0.044 4.363 4.320 -0.003 0.000 0.201 100 K C 0.270 176.880 176.600 0.016 0.000 1.052 100 K CA 0.306 56.594 56.287 0.002 0.000 0.973 100 K CB 0.089 32.583 32.500 -0.010 0.000 0.766 100 K HN 0.653 nan 8.250 nan 0.000 0.466 101 Q N 0.620 120.444 119.800 0.041 0.000 2.230 101 Q HA 0.262 4.600 4.340 -0.003 0.000 0.248 101 Q C -0.977 175.083 176.000 0.101 0.000 0.915 101 Q CA -0.476 55.384 55.803 0.095 0.000 0.900 101 Q CB 2.496 31.329 28.738 0.158 0.000 1.229 101 Q HN -0.141 nan 8.270 nan 0.000 0.439 102 V N 2.404 122.398 119.914 0.133 0.000 2.276 102 V HA 0.150 4.268 4.120 -0.003 0.000 0.268 102 V C -0.521 175.622 176.094 0.081 0.000 1.032 102 V CA -0.550 61.798 62.300 0.079 0.000 0.810 102 V CB 1.143 32.986 31.823 0.034 0.000 1.060 102 V HN 0.786 nan 8.190 nan 0.000 0.446 103 T N 5.774 120.337 114.554 0.015 0.000 2.855 103 T HA 0.326 4.674 4.350 -0.003 0.000 0.290 103 T C 1.609 176.152 174.700 -0.261 0.000 0.941 103 T CA -0.035 61.901 62.100 -0.272 0.000 1.030 103 T CB 0.371 69.092 68.868 -0.245 0.000 0.935 103 T HN 0.390 nan 8.240 nan 0.000 0.564 104 I N 1.900 122.310 120.570 -0.266 0.000 2.208 104 I HA -0.210 3.958 4.170 -0.003 0.000 0.245 104 I C 2.709 178.710 176.117 -0.193 0.000 1.097 104 I CA 1.220 62.413 61.300 -0.179 0.000 1.363 104 I CB -0.384 37.537 38.000 -0.133 0.000 1.051 104 I HN 0.623 nan 8.210 nan 0.000 0.413 105 A N -0.079 122.590 122.820 -0.252 0.000 2.067 105 A HA -0.166 4.152 4.320 -0.003 0.000 0.219 105 A C 2.093 179.560 177.584 -0.193 0.000 1.158 105 A CA 1.194 53.098 52.037 -0.221 0.000 0.661 105 A CB -0.389 18.474 19.000 -0.230 0.000 0.801 105 A HN 0.532 nan 8.150 nan 0.000 0.452 106 Q N -0.596 119.091 119.800 -0.188 0.000 2.319 106 Q HA 0.322 4.660 4.340 -0.003 0.000 0.202 106 Q C -0.415 175.524 176.000 -0.102 0.000 0.896 106 Q CA -0.366 55.357 55.803 -0.134 0.000 0.942 106 Q CB 0.214 28.882 28.738 -0.117 0.000 1.083 106 Q HN 0.560 nan 8.270 nan 0.000 0.510 107 L N 1.781 122.940 121.223 -0.107 0.000 2.453 107 L HA -0.040 4.299 4.340 -0.003 0.000 0.272 107 L C 1.468 178.294 176.870 -0.074 0.000 1.182 107 L CA -0.320 54.472 54.840 -0.079 0.000 0.858 107 L CB 0.540 42.553 42.059 -0.077 0.000 1.120 107 L HN 0.161 nan 8.230 nan 0.000 0.474 108 E N 1.467 121.635 120.200 -0.054 0.000 2.058 108 E HA -0.195 4.153 4.350 -0.003 0.000 0.194 108 E C 1.158 177.727 176.600 -0.052 0.000 0.997 108 E CA 1.429 57.801 56.400 -0.048 0.000 0.801 108 E CB 0.006 29.686 29.700 -0.033 0.000 0.746 108 E HN 0.635 nan 8.360 nan 0.000 0.450 109 D N -0.104 120.268 120.400 -0.047 0.000 2.363 109 D HA -0.039 4.600 4.640 -0.003 0.000 0.220 109 D C 1.793 178.057 176.300 -0.060 0.000 0.994 109 D CA 0.181 54.154 54.000 -0.045 0.000 0.890 109 D CB 0.271 41.051 40.800 -0.033 0.000 0.906 109 D HN 0.006 nan 8.370 nan 0.000 0.530 110 V N 0.427 120.293 119.914 -0.080 0.000 2.575 110 V HA -0.093 4.025 4.120 -0.003 0.000 0.242 110 V C 2.213 178.226 176.094 -0.134 0.000 1.045 110 V CA 0.820 63.057 62.300 -0.105 0.000 1.065 110 V CB -0.116 31.632 31.823 -0.124 0.000 0.717 110 V HN 0.066 nan 8.190 nan 0.000 0.467 111 K N 0.449 120.762 120.400 -0.145 0.000 2.089 111 K HA -0.204 4.114 4.320 -0.003 0.000 0.210 111 K C -0.161 176.321 176.600 -0.197 0.000 1.048 111 K CA 2.137 58.305 56.287 -0.198 0.000 0.926 111 K CB -1.366 31.038 32.500 -0.160 0.000 0.714 111 K HN 0.441 nan 8.250 nan 0.000 0.448 112 P HA -0.122 nan 4.420 nan 0.000 0.222 112 P C 0.847 178.107 177.300 -0.068 0.000 1.147 112 P CA 1.090 64.140 63.100 -0.083 0.000 0.790 112 P CB 0.096 31.765 31.700 -0.051 0.000 0.780 113 L N -1.953 119.230 121.223 -0.067 0.000 2.558 113 L HA 0.067 4.405 4.340 -0.003 0.000 0.225 113 L C 0.922 177.833 176.870 0.068 0.000 1.128 113 L CA -0.106 54.733 54.840 -0.001 0.000 0.868 113 L CB -0.419 41.636 42.059 -0.008 0.000 1.006 113 L HN -0.074 nan 8.230 nan 0.000 0.454 114 L N 1.139 122.317 121.223 -0.074 0.000 2.477 114 L HA 0.046 4.384 4.340 -0.003 0.000 0.272 114 L C 0.137 177.071 176.870 0.106 0.000 1.157 114 L CA 0.416 55.212 54.840 -0.075 0.000 0.889 114 L CB 0.389 42.051 42.059 -0.661 0.000 1.158 114 L HN 0.181 nan 8.230 nan 0.000 0.473 115 M N 3.961 123.709 119.600 0.247 0.000 2.216 115 M HA 0.228 4.706 4.480 -0.003 0.000 0.356 115 M C 0.245 176.724 176.300 0.297 0.000 1.205 115 M CA -0.137 55.219 55.300 0.093 0.000 1.122 115 M CB 1.111 33.495 32.600 -0.360 0.000 1.571 115 M HN 0.441 nan 8.290 nan 0.000 0.464 116 K N 1.095 121.615 120.400 0.199 0.000 2.319 116 K HA 0.052 4.370 4.320 -0.003 0.000 0.265 116 K C 1.025 177.564 176.600 -0.102 0.000 1.000 116 K CA 0.109 56.379 56.287 -0.028 0.000 0.943 116 K CB 0.794 33.214 32.500 -0.134 0.000 0.950 116 K HN 0.893 nan 8.250 nan 0.000 0.485 117 S N 2.943 118.533 115.700 -0.183 0.000 2.433 117 S HA -0.296 4.172 4.470 -0.003 0.000 0.276 117 S C 1.561 176.026 174.600 -0.225 0.000 1.122 117 S CA 2.219 60.309 58.200 -0.182 0.000 1.277 117 S CB -0.340 62.722 63.200 -0.230 0.000 1.198 117 S HN 0.808 nan 8.310 nan 0.000 0.440 118 I N -0.719 119.633 120.570 -0.364 0.000 4.661 118 I HA 0.171 4.339 4.170 -0.003 0.000 0.372 118 I C -0.597 175.194 176.117 -0.544 0.000 1.209 118 I CA -0.187 60.799 61.300 -0.523 0.000 1.313 118 I CB 0.279 38.121 38.000 -0.263 0.000 1.949 118 I HN 0.526 nan 8.210 nan 0.000 0.651 119 H N -0.876 118.222 119.070 0.046 0.000 2.903 119 H HA -0.112 4.442 4.556 -0.003 0.000 0.285 119 H C 0.378 175.708 175.328 0.003 0.000 1.231 119 H CA 0.331 56.418 56.048 0.065 0.000 1.135 119 H CB -2.029 27.796 29.762 0.105 0.000 1.328 119 H HN 0.518 nan 8.280 nan 0.000 0.388 140 F N 1.532 121.481 119.950 -0.001 0.000 2.507 140 F HA 0.468 4.993 4.527 -0.003 0.000 0.327 140 F C 0.947 176.768 175.800 0.035 0.000 1.068 140 F CA -0.949 57.058 58.000 0.011 0.000 0.965 140 F CB 1.424 40.441 39.000 0.028 0.000 1.192 140 F HN 0.210 nan 8.300 nan 0.000 0.476 141 N N 1.731 120.589 118.700 0.264 0.000 2.497 141 N HA 0.143 4.882 4.740 -0.003 0.000 0.268 141 N C 0.196 175.891 175.510 0.308 0.000 1.171 141 N CA 0.077 53.271 53.050 0.240 0.000 0.948 141 N CB 0.442 39.017 38.487 0.147 0.000 1.069 141 N HN 0.488 nan 8.380 nan 0.000 0.460 142 M N 2.196 121.886 119.600 0.150 0.000 2.484 142 M HA 0.063 4.541 4.480 -0.003 0.000 0.307 142 M C -0.496 175.655 176.300 -0.248 0.000 1.149 142 M CA -0.020 55.267 55.300 -0.021 0.000 0.972 142 M CB -0.597 31.984 32.600 -0.031 0.000 1.400 142 M HN 0.569 nan 8.290 nan 0.000 0.508 143 H N 0.675 119.632 119.070 -0.188 0.000 2.768 143 H HA 0.236 4.790 4.556 -0.003 0.000 0.219 143 H C 1.380 176.170 175.328 -0.896 0.000 1.898 143 H CA 0.019 55.566 56.048 -0.835 0.000 1.313 143 H CB -0.293 29.032 29.762 -0.729 0.000 1.701 143 H HN 0.232 nan 8.280 nan 0.000 0.534 144 L N -0.292 120.591 121.223 -0.567 0.000 2.291 144 L HA -0.107 4.231 4.340 -0.003 0.000 0.214 144 L C 1.553 178.294 176.870 -0.215 0.000 1.120 144 L CA 0.664 55.205 54.840 -0.498 0.000 0.799 144 L CB -0.326 41.545 42.059 -0.312 0.000 0.925 144 L HN 0.722 nan 8.230 nan 0.000 0.446 145 W N -0.589 120.757 121.300 0.076 0.000 2.848 145 W HA 0.031 4.689 4.660 -0.002 0.000 0.241 145 W C 1.337 178.151 176.519 0.490 0.000 1.289 145 W CA 0.064 57.550 57.345 0.235 0.000 1.396 145 W CB -0.814 28.759 29.460 0.188 0.000 1.138 145 W HN -0.022 nan 8.180 nan 0.000 0.677 146 L N 1.165 122.452 121.223 0.106 0.000 2.607 146 L HA 0.166 4.505 4.340 -0.003 0.000 0.228 146 L C 1.220 178.345 176.870 0.424 0.000 1.123 146 L CA 0.061 55.098 54.840 0.329 0.000 0.890 146 L CB -0.113 42.031 42.059 0.140 0.000 1.103 146 L HN -0.033 nan 8.230 nan 0.000 0.468 147 S N 0.107 115.967 115.700 0.266 0.000 2.420 147 S HA 0.288 4.756 4.470 -0.003 0.000 0.313 147 S C -1.617 173.150 174.600 0.279 0.000 1.079 147 S CA -1.529 56.804 58.200 0.222 0.000 1.104 147 S CB 1.076 64.267 63.200 -0.015 0.000 0.969 147 S HN -0.108 nan 8.310 nan 0.000 0.471 148 P HA -0.135 nan 4.420 nan 0.000 0.217 148 P C 1.286 178.696 177.300 0.183 0.000 1.151 148 P CA 1.071 64.360 63.100 0.316 0.000 0.849 148 P CB 0.205 32.039 31.700 0.224 0.000 0.787 149 E N -0.768 119.491 120.200 0.098 0.000 2.107 149 E HA -0.081 4.267 4.350 -0.003 0.000 0.191 149 E C 2.103 178.726 176.600 0.039 0.000 0.982 149 E CA 0.906 57.338 56.400 0.053 0.000 0.809 149 E CB -0.612 29.099 29.700 0.018 0.000 0.756 149 E HN 0.338 nan 8.360 nan 0.000 0.459 150 I N 1.039 121.618 120.570 0.015 0.000 2.394 150 I HA -0.214 3.954 4.170 -0.003 0.000 0.251 150 I C 2.452 178.574 176.117 0.008 0.000 1.136 150 I CA 0.827 62.108 61.300 -0.032 0.000 1.425 150 I CB -0.314 37.604 38.000 -0.136 0.000 1.079 150 I HN -0.024 nan 8.210 nan 0.000 0.425 151 A N 0.931 123.793 122.820 0.070 0.000 1.933 151 A HA -0.206 4.113 4.320 -0.003 0.000 0.218 151 A C 2.423 180.077 177.584 0.117 0.000 1.175 151 A CA 1.485 53.550 52.037 0.047 0.000 0.628 151 A CB -0.505 18.517 19.000 0.038 0.000 0.814 151 A HN 0.314 nan 8.150 nan 0.000 0.444 152 R N -0.818 119.783 120.500 0.169 0.000 2.075 152 R HA -0.027 4.311 4.340 -0.003 0.000 0.232 152 R C 2.498 178.844 176.300 0.077 0.000 1.126 152 R CA 1.115 57.329 56.100 0.190 0.000 0.963 152 R CB -0.422 29.961 30.300 0.138 0.000 0.858 152 R HN 0.502 nan 8.270 nan 0.000 0.435 153 A N 0.320 123.158 122.820 0.030 0.000 1.972 153 A HA -0.143 4.175 4.320 -0.003 0.000 0.219 153 A C 2.067 179.638 177.584 -0.022 0.000 1.169 153 A CA 1.841 53.876 52.037 -0.004 0.000 0.635 153 A CB -0.599 18.387 19.000 -0.023 0.000 0.810 153 A HN 0.279 nan 8.150 nan 0.000 0.446 154 T N 0.173 114.707 114.554 -0.034 0.000 2.770 154 T HA 0.047 4.395 4.350 -0.003 0.000 0.263 154 T C 2.294 176.940 174.700 -0.090 0.000 1.039 154 T CA 1.420 63.482 62.100 -0.063 0.000 1.142 154 T CB -0.481 68.339 68.868 -0.079 0.000 0.868 154 T HN 0.589 nan 8.240 nan 0.000 0.435 155 A N 1.113 123.855 122.820 -0.131 0.000 1.908 155 A HA -0.088 4.230 4.320 -0.003 0.000 0.218 155 A C 2.580 180.125 177.584 -0.066 0.000 1.181 155 A CA 1.513 53.427 52.037 -0.205 0.000 0.627 155 A CB -1.118 17.680 19.000 -0.337 0.000 0.818 155 A HN 0.351 nan 8.150 nan 0.000 0.445 156 V N -0.306 119.594 119.914 -0.025 0.000 2.307 156 V HA -0.233 3.885 4.120 -0.003 0.000 0.245 156 V C 3.072 179.187 176.094 0.035 0.000 1.045 156 V CA 1.948 64.245 62.300 -0.005 0.000 1.024 156 V CB -1.268 30.546 31.823 -0.014 0.000 0.651 156 V HN 0.630 nan 8.190 nan 0.000 0.449 157 A N -0.055 122.770 122.820 0.008 0.000 1.883 157 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 157 A C 2.176 179.770 177.584 0.017 0.000 1.186 157 A CA 2.110 54.153 52.037 0.010 0.000 0.624 157 A CB -0.585 18.409 19.000 -0.010 0.000 0.822 157 A HN 0.509 nan 8.150 nan 0.000 0.444 158 I N -1.248 119.322 120.570 0.000 0.000 2.142 158 I HA -0.289 3.879 4.170 -0.003 0.000 0.240 158 I C 2.643 178.770 176.117 0.016 0.000 1.078 158 I CA 1.720 63.014 61.300 -0.009 0.000 1.343 158 I CB -0.588 37.383 38.000 -0.048 0.000 1.046 158 I HN 0.563 nan 8.210 nan 0.000 0.405 159 H N 1.423 120.460 119.070 -0.056 0.000 2.319 159 H HA -0.182 4.372 4.556 -0.003 0.000 0.297 159 H C 2.160 177.474 175.328 -0.024 0.000 1.097 159 H CA 2.161 58.186 56.048 -0.039 0.000 1.285 159 H CB -0.529 29.214 29.762 -0.032 0.000 1.368 159 H HN 0.351 nan 8.280 nan 0.000 0.495 160 G N 0.588 109.496 108.800 0.180 0.000 2.469 160 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.219 160 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.219 160 G C 1.961 176.853 174.900 -0.013 0.000 1.150 160 G CA 1.059 46.219 45.100 0.100 0.000 0.763 160 G HN 0.409 nan 8.290 nan 0.000 0.561 161 K N -0.529 119.858 120.400 -0.020 0.000 2.243 161 K HA 0.301 4.619 4.320 -0.003 0.000 0.201 161 K C 2.409 178.973 176.600 -0.059 0.000 1.051 161 K CA 0.018 56.286 56.287 -0.031 0.000 0.970 161 K CB -0.054 32.438 32.500 -0.014 0.000 0.755 161 K HN 0.241 nan 8.250 nan 0.000 0.465 162 L N 0.830 121.998 121.223 -0.091 0.000 2.217 162 L HA -0.111 4.228 4.340 -0.003 0.000 0.211 162 L C 2.259 179.047 176.870 -0.137 0.000 1.107 162 L CA 0.672 55.448 54.840 -0.107 0.000 0.783 162 L CB -0.519 41.473 42.059 -0.112 0.000 0.919 162 L HN 0.071 nan 8.230 nan 0.000 0.442 163 V N -2.836 116.958 119.914 -0.199 0.000 2.379 163 V HA -0.176 3.943 4.120 -0.003 0.000 0.245 163 V C 2.205 178.247 176.094 -0.086 0.000 1.044 163 V CA 1.518 63.719 62.300 -0.165 0.000 1.036 163 V CB -0.657 31.042 31.823 -0.207 0.000 0.664 163 V HN 0.273 nan 8.190 nan 0.000 0.453 164 E N 0.561 120.721 120.200 -0.067 0.000 2.209 164 E HA -0.090 4.258 4.350 -0.003 0.000 0.196 164 E C 1.855 178.434 176.600 -0.035 0.000 0.993 164 E CA 1.542 57.919 56.400 -0.038 0.000 0.819 164 E CB -0.290 29.395 29.700 -0.025 0.000 0.745 164 E HN 0.737 nan 8.360 nan 0.000 0.477 165 L N -1.312 119.885 121.223 -0.043 0.000 2.470 165 L HA 0.239 4.577 4.340 -0.003 0.000 0.219 165 L C 0.800 177.648 176.870 -0.036 0.000 1.071 165 L CA 0.221 55.040 54.840 -0.035 0.000 0.850 165 L CB 0.293 42.332 42.059 -0.034 0.000 1.040 165 L HN 0.057 nan 8.230 nan 0.000 0.475 166 M N -0.435 119.137 119.600 -0.047 0.000 3.124 166 M HA 0.247 4.725 4.480 -0.003 0.000 0.298 166 M C -1.963 174.311 176.300 -0.045 0.000 1.403 166 M CA -1.223 54.051 55.300 -0.042 0.000 0.651 166 M CB 1.079 33.652 32.600 -0.045 0.000 1.412 166 M HN -0.241 nan 8.290 nan 0.000 0.477 167 P HA -0.249 nan 4.420 nan 0.000 0.218 167 P C 1.555 178.840 177.300 -0.025 0.000 1.146 167 P CA 1.401 64.482 63.100 -0.032 0.000 0.820 167 P CB -0.039 31.648 31.700 -0.022 0.000 0.778 168 Q N -1.047 118.741 119.800 -0.021 0.000 2.170 168 Q HA -0.084 4.254 4.340 -0.003 0.000 0.203 168 Q C 1.445 177.436 176.000 -0.015 0.000 0.976 168 Q CA 1.838 57.632 55.803 -0.015 0.000 0.858 168 Q CB -1.323 27.407 28.738 -0.013 0.000 0.907 168 Q HN 0.194 nan 8.270 nan 0.000 0.433 169 S N 0.626 116.311 115.700 -0.024 0.000 2.556 169 S HA 0.115 4.583 4.470 -0.003 0.000 0.216 169 S C 1.474 176.058 174.600 -0.026 0.000 0.970 169 S CA 0.055 58.242 58.200 -0.022 0.000 0.912 169 S CB 0.144 63.328 63.200 -0.026 0.000 0.790 169 S HN 0.400 nan 8.310 nan 0.000 0.504 170 R N 2.273 122.751 120.500 -0.037 0.000 2.224 170 R HA -0.322 4.017 4.340 -0.003 0.000 0.255 170 R C 2.131 178.433 176.300 0.004 0.000 1.130 170 R CA 2.158 58.235 56.100 -0.039 0.000 0.957 170 R CB -0.722 29.565 30.300 -0.023 0.000 0.907 170 R HN 0.408 nan 8.270 nan 0.000 0.446 171 A N 0.548 123.378 122.820 0.016 0.000 1.908 171 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 171 A C 2.088 179.697 177.584 0.042 0.000 1.181 171 A CA 1.927 53.984 52.037 0.034 0.000 0.627 171 A CB -0.515 18.500 19.000 0.024 0.000 0.818 171 A HN 0.392 nan 8.150 nan 0.000 0.445 172 K N 0.123 120.540 120.400 0.028 0.000 2.057 172 K HA 0.021 4.339 4.320 -0.003 0.000 0.206 172 K C 1.746 178.375 176.600 0.049 0.000 1.050 172 K CA 1.396 57.702 56.287 0.032 0.000 0.935 172 K CB -0.673 31.838 32.500 0.018 0.000 0.715 172 K HN 0.447 nan 8.250 nan 0.000 0.439 173 L N 0.683 121.926 121.223 0.033 0.000 2.042 173 L HA -0.237 4.102 4.340 -0.003 0.000 0.210 173 L C 1.780 178.783 176.870 0.221 0.000 1.076 173 L CA 1.591 56.461 54.840 0.051 0.000 0.749 173 L CB -0.513 41.470 42.059 -0.127 0.000 0.893 173 L HN 0.252 nan 8.230 nan 0.000 0.432 174 D N -0.055 120.476 120.400 0.218 0.000 2.117 174 D HA -0.144 4.495 4.640 -0.003 0.000 0.197 174 D C 2.199 178.576 176.300 0.127 0.000 0.987 174 D CA 1.481 55.627 54.000 0.243 0.000 0.829 174 D CB -0.052 40.847 40.800 0.166 0.000 0.961 174 D HN 0.311 nan 8.370 nan 0.000 0.460 175 A N 0.619 123.498 122.820 0.099 0.000 2.014 175 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 175 A C 1.955 179.594 177.584 0.091 0.000 1.163 175 A CA 1.031 53.114 52.037 0.077 0.000 0.652 175 A CB -0.301 18.735 19.000 0.060 0.000 0.808 175 A HN 0.086 nan 8.150 nan 0.000 0.449 176 N N -0.059 118.705 118.700 0.107 0.000 2.106 176 N HA -0.124 4.614 4.740 -0.003 0.000 0.188 176 N C 1.586 177.183 175.510 0.145 0.000 1.029 176 N CA 1.363 54.482 53.050 0.115 0.000 0.848 176 N CB -0.569 37.974 38.487 0.094 0.000 1.007 176 N HN 0.385 nan 8.380 nan 0.000 0.423 177 L N 1.829 123.134 121.223 0.138 0.000 2.042 177 L HA -0.158 4.181 4.340 -0.003 0.000 0.210 177 L C 2.185 179.135 176.870 0.133 0.000 1.076 177 L CA 1.805 56.709 54.840 0.106 0.000 0.749 177 L CB -0.523 41.490 42.059 -0.077 0.000 0.893 177 L HN 0.119 nan 8.230 nan 0.000 0.432 178 K N -0.993 119.458 120.400 0.085 0.000 2.057 178 K HA -0.165 4.153 4.320 -0.003 0.000 0.206 178 K C 1.750 178.400 176.600 0.085 0.000 1.050 178 K CA 1.748 58.075 56.287 0.067 0.000 0.935 178 K CB -0.174 32.352 32.500 0.044 0.000 0.715 178 K HN 0.430 nan 8.250 nan 0.000 0.439 179 D N -0.202 120.263 120.400 0.108 0.000 2.183 179 D HA -0.133 4.505 4.640 -0.003 0.000 0.203 179 D C 1.676 178.064 176.300 0.146 0.000 0.969 179 D CA 0.751 54.814 54.000 0.106 0.000 0.842 179 D CB -0.041 40.819 40.800 0.101 0.000 0.957 179 D HN 0.218 nan 8.370 nan 0.000 0.484 180 F N 2.372 122.353 119.950 0.052 0.000 2.026 180 F HA -0.269 4.257 4.527 -0.003 0.000 0.296 180 F C 2.515 178.359 175.800 0.074 0.000 1.133 180 F CA 1.833 59.874 58.000 0.069 0.000 1.188 180 F CB -0.010 39.024 39.000 0.057 0.000 0.968 180 F HN -0.215 nan 8.300 nan 0.000 0.476 181 E N 0.868 121.065 120.200 -0.006 0.000 2.136 181 E HA -0.297 4.052 4.350 -0.003 0.000 0.202 181 E C 1.999 178.538 176.600 -0.101 0.000 1.019 181 E CA 1.944 58.286 56.400 -0.097 0.000 0.819 181 E CB -0.663 29.048 29.700 0.018 0.000 0.739 181 E HN 0.483 nan 8.360 nan 0.000 0.458 182 A N 0.192 122.989 122.820 -0.038 0.000 1.873 182 A HA -0.223 4.095 4.320 -0.003 0.000 0.215 182 A C 2.230 179.790 177.584 -0.039 0.000 1.186 182 A CA 1.720 53.742 52.037 -0.024 0.000 0.616 182 A CB -0.604 18.400 19.000 0.007 0.000 0.823 182 A HN 0.385 nan 8.150 nan 0.000 0.442 183 Q N -1.197 118.575 119.800 -0.047 0.000 2.084 183 Q HA -0.179 4.159 4.340 -0.003 0.000 0.202 183 Q C 2.138 178.097 176.000 -0.069 0.000 0.978 183 Q CA 1.550 57.330 55.803 -0.038 0.000 0.844 183 Q CB -0.324 28.413 28.738 -0.002 0.000 0.898 183 Q HN 0.581 nan 8.270 nan 0.000 0.426 184 L N 0.687 121.810 121.223 -0.167 0.000 2.005 184 L HA -0.099 4.239 4.340 -0.003 0.000 0.207 184 L C 2.218 179.058 176.870 -0.050 0.000 1.072 184 L CA 2.213 56.968 54.840 -0.142 0.000 0.744 184 L CB -1.005 40.844 42.059 -0.351 0.000 0.895 184 L HN 0.112 nan 8.230 nan 0.000 0.433 185 A N -1.492 121.291 122.820 -0.061 0.000 1.948 185 A HA -0.277 4.041 4.320 -0.003 0.000 0.220 185 A C 2.551 180.131 177.584 -0.005 0.000 1.177 185 A CA 2.198 54.221 52.037 -0.023 0.000 0.636 185 A CB -1.195 17.789 19.000 -0.027 0.000 0.815 185 A HN 0.581 nan 8.150 nan 0.000 0.449 186 S N -1.328 114.364 115.700 -0.012 0.000 2.368 186 S HA -0.126 4.342 4.470 -0.003 0.000 0.224 186 S C 2.086 176.688 174.600 0.003 0.000 1.029 186 S CA 2.090 60.287 58.200 -0.004 0.000 0.988 186 S CB -0.580 62.615 63.200 -0.008 0.000 0.838 186 S HN 0.625 nan 8.310 nan 0.000 0.462 187 T N 2.039 116.595 114.554 0.003 0.000 2.708 187 T HA -0.075 4.273 4.350 -0.003 0.000 0.266 187 T C 1.643 176.371 174.700 0.047 0.000 1.037 187 T CA 1.586 63.689 62.100 0.006 0.000 1.146 187 T CB -0.466 68.403 68.868 0.000 0.000 0.865 187 T HN 0.542 nan 8.240 nan 0.000 0.435 188 E N 0.319 120.586 120.200 0.112 0.000 2.171 188 E HA -0.140 4.209 4.350 -0.003 0.000 0.197 188 E C 2.338 179.060 176.600 0.203 0.000 0.997 188 E CA 1.408 57.955 56.400 0.245 0.000 0.810 188 E CB -0.161 29.620 29.700 0.135 0.000 0.738 188 E HN 0.402 nan 8.360 nan 0.000 0.467 189 T N 0.859 115.462 114.554 0.083 0.000 2.770 189 T HA -0.179 4.170 4.350 -0.003 0.000 0.263 189 T C 1.963 176.683 174.700 0.033 0.000 1.039 189 T CA 1.525 63.654 62.100 0.049 0.000 1.142 189 T CB -0.135 68.744 68.868 0.018 0.000 0.868 189 T HN 0.369 nan 8.240 nan 0.000 0.435 190 Q N 0.665 120.470 119.800 0.008 0.000 2.172 190 Q HA 0.001 4.339 4.340 -0.003 0.000 0.200 190 Q C 2.175 178.142 176.000 -0.056 0.000 0.964 190 Q CA 1.096 56.887 55.803 -0.020 0.000 0.855 190 Q CB -0.562 28.160 28.738 -0.027 0.000 0.918 190 Q HN 0.292 nan 8.270 nan 0.000 0.444 191 V N 1.669 121.523 119.914 -0.100 0.000 2.323 191 V HA -0.127 3.991 4.120 -0.003 0.000 0.244 191 V C 2.462 178.420 176.094 -0.227 0.000 1.041 191 V CA 1.911 64.042 62.300 -0.283 0.000 1.025 191 V CB -1.058 30.386 31.823 -0.632 0.000 0.656 191 V HN 0.661 nan 8.190 nan 0.000 0.451 192 G N -0.386 108.445 108.800 0.051 0.000 2.479 192 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.220 192 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.220 192 G C 1.402 176.336 174.900 0.057 0.000 1.115 192 G CA 1.103 46.343 45.100 0.232 0.000 0.757 192 G HN 0.535 nan 8.290 nan 0.000 0.560 193 N N 0.073 118.779 118.700 0.010 0.000 2.173 193 N HA -0.013 4.725 4.740 -0.003 0.000 0.184 193 N C 1.991 177.486 175.510 -0.026 0.000 1.025 193 N CA 0.865 53.910 53.050 -0.009 0.000 0.852 193 N CB -0.225 38.255 38.487 -0.012 0.000 0.998 193 N HN 0.356 nan 8.380 nan 0.000 0.427 194 E N 0.101 120.272 120.200 -0.049 0.000 2.204 194 E HA -0.053 4.295 4.350 -0.003 0.000 0.194 194 E C 0.971 177.539 176.600 -0.053 0.000 0.989 194 E CA 0.653 57.022 56.400 -0.051 0.000 0.824 194 E CB 0.123 29.783 29.700 -0.067 0.000 0.756 194 E HN 0.349 nan 8.360 nan 0.000 0.477 195 L N -0.531 120.648 121.223 -0.074 0.000 2.640 195 L HA 0.211 4.550 4.340 -0.003 0.000 0.230 195 L C 2.221 179.068 176.870 -0.039 0.000 1.123 195 L CA 0.151 54.946 54.840 -0.075 0.000 0.900 195 L CB 0.060 42.031 42.059 -0.147 0.000 1.146 195 L HN 0.058 nan 8.230 nan 0.000 0.484 196 A N 1.983 124.789 122.820 -0.023 0.000 1.865 196 A HA -0.098 4.220 4.320 -0.003 0.000 0.217 196 A C -0.014 177.563 177.584 -0.011 0.000 1.191 196 A CA 1.633 53.662 52.037 -0.014 0.000 0.623 196 A CB -1.721 17.273 19.000 -0.010 0.000 0.826 196 A HN 0.285 nan 8.150 nan 0.000 0.444 197 P HA -0.005 nan 4.420 nan 0.000 0.233 197 P C 0.760 178.063 177.300 0.005 0.000 1.167 197 P CA 0.644 63.743 63.100 -0.003 0.000 0.770 197 P CB -0.171 31.528 31.700 -0.002 0.000 0.837 198 L N -1.089 120.138 121.223 0.006 0.000 2.612 198 L HA 0.173 4.511 4.340 -0.003 0.000 0.230 198 L C 1.263 178.151 176.870 0.029 0.000 1.140 198 L CA -0.162 54.693 54.840 0.025 0.000 0.896 198 L CB -0.810 41.266 42.059 0.029 0.000 1.065 198 L HN -0.101 nan 8.230 nan 0.000 0.447 199 K N 1.001 121.407 120.400 0.009 0.000 2.401 199 K HA 0.275 4.593 4.320 -0.003 0.000 0.278 199 K C 1.209 177.812 176.600 0.005 0.000 1.018 199 K CA 0.940 57.229 56.287 0.002 0.000 0.981 199 K CB 0.545 33.038 32.500 -0.012 0.000 0.933 199 K HN 0.188 nan 8.250 nan 0.000 0.477 200 G N 3.267 112.066 108.800 -0.001 0.000 2.241 200 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.244 200 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.244 200 G C -0.355 174.551 174.900 0.010 0.000 0.998 200 G CA 0.036 45.133 45.100 -0.005 0.000 0.621 200 G HN 0.588 nan 8.290 nan 0.000 0.519 201 K N 1.770 122.197 120.400 0.046 0.000 2.219 201 K HA 0.489 4.807 4.320 -0.003 0.000 0.280 201 K C 1.015 177.690 176.600 0.127 0.000 1.104 201 K CA 0.239 56.577 56.287 0.085 0.000 0.925 201 K CB 0.844 33.410 32.500 0.110 0.000 1.261 201 K HN 0.350 nan 8.250 nan 0.000 0.445 202 G N 2.434 111.258 108.800 0.040 0.000 2.483 202 G HA2 0.263 4.222 3.960 -0.003 0.000 0.248 202 G HA3 0.263 4.222 3.960 -0.003 0.000 0.248 202 G C -0.752 174.174 174.900 0.044 0.000 1.248 202 G CA -0.117 44.940 45.100 -0.073 0.000 0.838 202 G HN 0.613 nan 8.290 nan 0.000 0.566 203 Y N -0.817 119.429 120.300 -0.089 0.000 2.609 203 Y HA 0.744 5.292 4.550 -0.003 0.000 0.336 203 Y C -1.457 174.316 175.900 -0.212 0.000 1.129 203 Y CA -2.168 55.922 58.100 -0.017 0.000 1.040 203 Y CB 1.150 39.740 38.460 0.217 0.000 1.310 203 Y HN 0.384 nan 8.280 nan 0.000 0.460 204 F N 1.429 121.458 119.950 0.131 0.000 2.523 204 F HA 0.788 5.313 4.527 -0.003 0.000 0.329 204 F C 0.036 175.854 175.800 0.029 0.000 1.061 204 F CA -0.931 57.026 58.000 -0.073 0.000 0.967 204 F CB 2.293 41.127 39.000 -0.275 0.000 1.218 204 F HN 0.580 nan 8.300 nan 0.000 0.480 205 V N -1.477 118.501 119.914 0.106 0.000 3.078 205 V HA 0.499 4.618 4.120 -0.003 0.000 0.311 205 V C -0.903 175.179 176.094 -0.019 0.000 1.138 205 V CA -0.819 61.525 62.300 0.074 0.000 1.007 205 V CB 2.016 34.011 31.823 0.286 0.000 1.045 205 V HN 0.653 nan 8.190 nan 0.000 0.432 206 F N 0.409 120.534 119.950 0.292 0.000 2.695 206 F HA 0.474 5.000 4.527 -0.003 0.000 0.303 206 F C 0.822 176.882 175.800 0.434 0.000 1.091 206 F CA 0.267 58.462 58.000 0.325 0.000 1.300 206 F CB -0.224 38.845 39.000 0.116 0.000 1.071 206 F HN 0.819 nan 8.300 nan 0.000 0.578 207 H N -0.411 118.893 119.070 0.390 0.000 3.083 207 H HA 0.131 4.686 4.556 -0.003 0.000 0.339 207 H C -1.158 174.220 175.328 0.084 0.000 1.020 207 H CA -0.652 55.560 56.048 0.273 0.000 1.360 207 H CB 1.251 31.199 29.762 0.311 0.000 1.811 207 H HN -0.175 nan 8.280 nan 0.000 0.493 208 D N 4.082 124.451 120.400 -0.052 0.000 2.688 208 D HA 0.190 4.829 4.640 -0.003 0.000 0.228 208 D C 0.578 176.467 176.300 -0.686 0.000 1.116 208 D CA 0.481 54.274 54.000 -0.345 0.000 1.023 208 D CB -0.117 40.359 40.800 -0.538 0.000 1.100 208 D HN 0.605 nan 8.370 nan 0.000 0.487 209 A N 1.529 123.705 122.820 -1.074 0.000 2.382 209 A HA 0.086 4.404 4.320 -0.003 0.000 0.228 209 A C 0.532 177.513 177.584 -1.005 0.000 1.217 209 A CA -0.087 50.956 52.037 -1.658 0.000 0.923 209 A CB -0.009 17.848 19.000 -1.904 0.000 0.979 209 A HN 0.402 nan 8.150 nan 0.000 0.515 210 Y N -0.965 119.207 120.300 -0.213 0.000 2.467 210 Y HA 0.263 4.812 4.550 -0.003 0.000 0.250 210 Y C 2.250 178.201 175.900 0.085 0.000 1.155 210 Y CA -0.290 57.809 58.100 -0.002 0.000 1.249 210 Y CB -0.289 38.233 38.460 0.104 0.000 1.146 210 Y HN 0.252 nan 8.280 nan 0.000 0.524 211 G N 0.178 109.018 108.800 0.067 0.000 2.476 211 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.218 211 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.218 211 G C 1.236 176.104 174.900 -0.053 0.000 1.164 211 G CA 1.279 46.355 45.100 -0.039 0.000 0.768 211 G HN 0.412 nan 8.290 nan 0.000 0.560 212 Y N -0.792 119.553 120.300 0.074 0.000 2.181 212 Y HA 0.009 4.557 4.550 -0.003 0.000 0.288 212 Y C 2.395 178.379 175.900 0.140 0.000 1.146 212 Y CA 1.213 59.357 58.100 0.072 0.000 1.164 212 Y CB -0.478 38.013 38.460 0.051 0.000 0.982 212 Y HN 0.223 nan 8.280 nan 0.000 0.515 213 F N 1.058 121.153 119.950 0.241 0.000 2.146 213 F HA -0.161 4.365 4.527 -0.003 0.000 0.298 213 F C 2.016 177.949 175.800 0.222 0.000 1.096 213 F CA 1.635 59.801 58.000 0.277 0.000 1.275 213 F CB -0.182 38.983 39.000 0.275 0.000 1.008 213 F HN 0.024 nan 8.300 nan 0.000 0.480 214 E N -0.040 120.336 120.200 0.294 0.000 2.106 214 E HA -0.248 4.101 4.350 -0.003 0.000 0.192 214 E C 1.982 178.569 176.600 -0.022 0.000 0.984 214 E CA 1.288 57.751 56.400 0.105 0.000 0.806 214 E CB -0.161 29.623 29.700 0.139 0.000 0.750 214 E HN 0.266 nan 8.360 nan 0.000 0.458 215 K N 1.397 121.774 120.400 -0.038 0.000 2.057 215 K HA -0.209 4.110 4.320 -0.003 0.000 0.206 215 K C 2.150 178.651 176.600 -0.165 0.000 1.050 215 K CA 1.465 57.694 56.287 -0.096 0.000 0.935 215 K CB 0.026 32.465 32.500 -0.101 0.000 0.715 215 K HN 0.005 nan 8.250 nan 0.000 0.439 216 Q N -1.111 118.535 119.800 -0.257 0.000 2.123 216 Q HA -0.067 4.272 4.340 -0.003 0.000 0.199 216 Q C 0.660 176.271 176.000 -0.648 0.000 0.966 216 Q CA 1.315 56.809 55.803 -0.514 0.000 0.845 216 Q CB 0.094 28.367 28.738 -0.775 0.000 0.907 216 Q HN 0.375 nan 8.270 nan 0.000 0.439 217 F N -0.708 119.053 119.950 -0.315 0.000 2.641 217 F HA 0.355 4.880 4.527 -0.003 0.000 0.302 217 F C 1.128 176.787 175.800 -0.236 0.000 1.098 217 F CA 0.354 58.156 58.000 -0.332 0.000 1.318 217 F CB 0.797 39.467 39.000 -0.550 0.000 1.035 217 F HN 0.151 nan 8.300 nan 0.000 0.551 218 G N 1.566 110.320 108.800 -0.077 0.000 2.273 218 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.280 218 G HA3 -0.309 3.650 3.960 -0.003 0.000 0.280 218 G C 0.169 175.040 174.900 -0.048 0.000 1.047 218 G CA -0.099 44.963 45.100 -0.064 0.000 0.869 218 G HN 0.328 nan 8.290 nan 0.000 0.502 219 L N -0.542 120.649 121.223 -0.054 0.000 2.466 219 L HA 0.503 4.841 4.340 -0.003 0.000 0.257 219 L C 1.017 177.877 176.870 -0.017 0.000 1.189 219 L CA -0.022 54.807 54.840 -0.018 0.000 0.813 219 L CB 0.948 42.974 42.059 -0.055 0.000 1.118 219 L HN 0.141 nan 8.230 nan 0.000 0.471 220 T N 1.486 116.042 114.554 0.004 0.000 3.378 220 T HA 0.266 4.614 4.350 -0.003 0.000 0.359 220 T C -2.430 171.969 174.700 -0.501 0.000 1.815 220 T CA -1.193 60.812 62.100 -0.158 0.000 1.509 220 T CB 0.060 68.871 68.868 -0.095 0.000 1.049 220 T HN 0.312 nan 8.240 nan 0.000 0.705 221 P HA 0.218 nan 4.420 nan 0.000 0.269 221 P C 0.272 177.144 177.300 -0.713 0.000 1.215 221 P CA -0.315 62.163 63.100 -1.038 0.000 0.780 221 P CB 1.390 32.793 31.700 -0.495 0.000 0.898 222 L N -0.039 120.655 121.223 -0.883 0.000 2.642 222 L HA 0.422 4.760 4.340 -0.003 0.000 0.233 222 L C 1.279 177.649 176.870 -0.833 0.000 1.077 222 L CA 0.517 54.827 54.840 -0.884 0.000 0.879 222 L CB 0.140 41.446 42.059 -1.255 0.000 1.151 222 L HN 0.669 nan 8.230 nan 0.000 0.495 223 G N -0.702 107.635 108.800 -0.772 0.000 2.356 223 G HA2 0.155 4.113 3.960 -0.003 0.000 0.288 223 G HA3 0.155 4.113 3.960 -0.003 0.000 0.288 223 G C -1.805 173.002 174.900 -0.156 0.000 1.302 223 G CA -0.674 44.229 45.100 -0.328 0.000 0.887 223 G HN 0.142 nan 8.290 nan 0.000 0.521 224 H N -1.337 117.622 119.070 -0.184 0.000 2.865 224 H HA 0.813 5.367 4.556 -0.003 0.000 0.372 224 H C -1.819 173.336 175.328 -0.287 0.000 1.173 224 H CA -1.203 54.735 56.048 -0.183 0.000 1.147 224 H CB 1.841 31.610 29.762 0.011 0.000 1.805 224 H HN 0.376 nan 8.280 nan 0.000 0.553 225 F N 0.250 120.358 119.950 0.264 0.000 2.495 225 F HA 0.276 4.801 4.527 -0.003 0.000 0.327 225 F C 0.894 176.921 175.800 0.379 0.000 1.103 225 F CA -0.864 57.276 58.000 0.233 0.000 0.949 225 F CB 2.284 41.448 39.000 0.274 0.000 1.142 225 F HN 0.556 nan 8.300 nan 0.000 0.457 226 T N 3.500 118.327 114.554 0.454 0.000 2.739 226 T HA 0.623 4.971 4.350 -0.003 0.000 0.298 226 T C -0.880 173.998 174.700 0.296 0.000 0.929 226 T CA -0.133 62.180 62.100 0.355 0.000 1.014 226 T CB -0.358 68.657 68.868 0.246 0.000 0.914 226 T HN 0.457 nan 8.240 nan 0.000 0.509 227 V N 5.839 125.935 119.914 0.303 0.000 3.049 227 V HA 0.448 4.567 4.120 -0.003 0.000 0.309 227 V C -0.169 175.976 176.094 0.085 0.000 1.148 227 V CA -1.320 61.087 62.300 0.177 0.000 0.990 227 V CB 2.411 34.319 31.823 0.142 0.000 1.039 227 V HN 0.839 nan 8.190 nan 0.000 0.430 228 N N 3.701 122.396 118.700 -0.009 0.000 2.475 228 N HA 0.186 4.925 4.740 -0.003 0.000 0.267 228 N C -1.879 173.486 175.510 -0.242 0.000 1.169 228 N CA -1.017 51.974 53.050 -0.099 0.000 0.947 228 N CB 2.156 40.602 38.487 -0.069 0.000 1.061 228 N HN 0.346 nan 8.380 nan 0.000 0.466 229 P HA -0.073 nan 4.420 nan 0.000 0.217 229 P C 0.228 177.290 177.300 -0.396 0.000 1.151 229 P CA 1.276 63.871 63.100 -0.843 0.000 0.828 229 P CB 0.238 31.427 31.700 -0.852 0.000 0.788 230 E N -1.300 118.762 120.200 -0.229 0.000 2.603 230 E HA 0.254 4.603 4.350 -0.003 0.000 0.211 230 E C -0.015 176.537 176.600 -0.081 0.000 0.995 230 E CA -0.139 56.185 56.400 -0.125 0.000 0.990 230 E CB 0.014 29.654 29.700 -0.099 0.000 1.036 230 E HN 0.158 nan 8.360 nan 0.000 0.475 231 I N 2.638 123.157 120.570 -0.084 0.000 2.468 231 I HA 0.126 4.294 4.170 -0.003 0.000 0.285 231 I C -0.213 175.875 176.117 -0.048 0.000 1.039 231 I CA -1.089 60.179 61.300 -0.054 0.000 1.074 231 I CB 1.921 39.894 38.000 -0.046 0.000 1.228 231 I HN -0.007 nan 8.210 nan 0.000 0.436 232 Q N 6.923 126.702 119.800 -0.035 0.000 2.283 232 Q HA 0.081 4.419 4.340 -0.003 0.000 0.301 232 Q C -2.116 173.867 176.000 -0.029 0.000 1.063 232 Q CA -0.896 54.889 55.803 -0.029 0.000 0.952 232 Q CB -0.028 28.699 28.738 -0.019 0.000 1.166 232 Q HN 0.325 nan 8.270 nan 0.000 0.381 233 P HA 0.070 nan 4.420 nan 0.000 0.271 233 P C 0.126 177.414 177.300 -0.020 0.000 1.216 233 P CA -0.068 63.016 63.100 -0.027 0.000 0.776 233 P CB 0.629 32.307 31.700 -0.036 0.000 0.881 234 G N 1.104 109.896 108.800 -0.014 0.000 2.588 234 G HA2 0.318 4.276 3.960 -0.003 0.000 0.278 234 G HA3 0.318 4.276 3.960 -0.003 0.000 0.278 234 G C 1.139 176.034 174.900 -0.008 0.000 1.307 234 G CA -0.002 45.092 45.100 -0.010 0.000 1.016 234 G HN 0.489 nan 8.290 nan 0.000 0.503 235 A N -1.439 121.377 122.820 -0.007 0.000 2.067 235 A HA -0.043 4.275 4.320 -0.003 0.000 0.219 235 A C 2.155 179.748 177.584 0.016 0.000 1.158 235 A CA 1.924 53.959 52.037 -0.003 0.000 0.661 235 A CB -0.398 18.592 19.000 -0.017 0.000 0.801 235 A HN 0.694 nan 8.150 nan 0.000 0.452 236 Q N -0.627 119.182 119.800 0.015 0.000 1.994 236 Q HA -0.155 4.184 4.340 -0.003 0.000 0.198 236 Q C 2.145 178.169 176.000 0.039 0.000 0.976 236 Q CA 0.893 56.718 55.803 0.037 0.000 0.828 236 Q CB -0.160 28.591 28.738 0.023 0.000 0.894 236 Q HN 0.441 nan 8.270 nan 0.000 0.432 237 R N 0.452 120.956 120.500 0.007 0.000 2.105 237 R HA -0.130 4.208 4.340 -0.003 0.000 0.239 237 R C 2.210 178.470 176.300 -0.067 0.000 1.135 237 R CA 0.685 56.771 56.100 -0.024 0.000 0.967 237 R CB -0.846 29.444 30.300 -0.016 0.000 0.861 237 R HN 0.285 nan 8.270 nan 0.000 0.442 238 L N 0.041 121.242 121.223 -0.037 0.000 2.217 238 L HA -0.098 4.240 4.340 -0.003 0.000 0.211 238 L C 2.191 179.043 176.870 -0.030 0.000 1.107 238 L CA 1.652 56.460 54.840 -0.053 0.000 0.783 238 L CB -0.614 41.431 42.059 -0.023 0.000 0.919 238 L HN 0.191 nan 8.230 nan 0.000 0.442 239 H N -0.688 118.330 119.070 -0.087 0.000 2.343 239 H HA -0.037 4.517 4.556 -0.003 0.000 0.303 239 H C 2.054 177.324 175.328 -0.097 0.000 1.068 239 H CA 1.836 57.838 56.048 -0.076 0.000 1.359 239 H CB 0.244 29.976 29.762 -0.050 0.000 1.402 239 H HN 0.381 nan 8.280 nan 0.000 0.515 240 E N 0.088 120.186 120.200 -0.170 0.000 2.049 240 E HA -0.170 4.178 4.350 -0.003 0.000 0.198 240 E C 2.283 178.699 176.600 -0.307 0.000 1.007 240 E CA 1.719 57.986 56.400 -0.221 0.000 0.809 240 E CB -0.078 29.561 29.700 -0.102 0.000 0.749 240 E HN 0.502 nan 8.360 nan 0.000 0.450 241 I N 0.474 120.797 120.570 -0.412 0.000 2.163 241 I HA -0.261 3.907 4.170 -0.003 0.000 0.240 241 I C 2.524 178.315 176.117 -0.543 0.000 1.081 241 I CA 1.132 61.958 61.300 -0.790 0.000 1.353 241 I CB -0.203 37.239 38.000 -0.930 0.000 1.054 241 I HN 0.004 nan 8.210 nan 0.000 0.407 242 R N 0.013 120.315 120.500 -0.330 0.000 2.120 242 R HA -0.115 4.223 4.340 -0.003 0.000 0.234 242 R C 2.272 178.466 176.300 -0.176 0.000 1.123 242 R CA 1.715 57.693 56.100 -0.204 0.000 0.975 242 R CB -0.476 29.758 30.300 -0.111 0.000 0.866 242 R HN 0.371 nan 8.270 nan 0.000 0.446 243 T N 0.906 115.319 114.554 -0.235 0.000 2.746 243 T HA -0.128 4.220 4.350 -0.003 0.000 0.267 243 T C 1.724 176.354 174.700 -0.117 0.000 1.039 243 T CA 1.012 62.993 62.100 -0.198 0.000 1.142 243 T CB -0.030 68.650 68.868 -0.313 0.000 0.866 243 T HN 0.176 nan 8.240 nan 0.000 0.444 244 Q N 0.888 120.606 119.800 -0.137 0.000 2.046 244 Q HA 0.127 4.465 4.340 -0.003 0.000 0.200 244 Q C 2.554 178.543 176.000 -0.019 0.000 0.975 244 Q CA 0.966 56.735 55.803 -0.057 0.000 0.836 244 Q CB -0.869 27.818 28.738 -0.084 0.000 0.896 244 Q HN 0.477 nan 8.270 nan 0.000 0.428 245 L N 0.044 121.192 121.223 -0.124 0.000 2.081 245 L HA -0.203 4.135 4.340 -0.003 0.000 0.212 245 L C 2.318 179.224 176.870 0.060 0.000 1.080 245 L CA 1.006 55.849 54.840 0.003 0.000 0.754 245 L CB -0.534 41.496 42.059 -0.049 0.000 0.893 245 L HN 0.054 nan 8.230 nan 0.000 0.433 246 V N -0.921 119.000 119.914 0.013 0.000 2.426 246 V HA -0.142 3.977 4.120 -0.003 0.000 0.242 246 V C 2.254 178.369 176.094 0.036 0.000 1.036 246 V CA 1.164 63.476 62.300 0.021 0.000 1.044 246 V CB -0.288 31.534 31.823 -0.001 0.000 0.688 246 V HN 0.354 nan 8.190 nan 0.000 0.462 247 E N 0.149 120.367 120.200 0.030 0.000 2.160 247 E HA -0.252 4.096 4.350 -0.003 0.000 0.195 247 E C 1.910 178.548 176.600 0.063 0.000 0.991 247 E CA 1.271 57.694 56.400 0.038 0.000 0.810 247 E CB -0.035 29.683 29.700 0.029 0.000 0.742 247 E HN 0.653 nan 8.360 nan 0.000 0.466 248 Q N -0.234 119.632 119.800 0.109 0.000 2.247 248 Q HA 0.094 4.432 4.340 -0.003 0.000 0.204 248 Q C -0.481 175.581 176.000 0.102 0.000 0.872 248 Q CA -0.083 55.793 55.803 0.122 0.000 0.951 248 Q CB 0.541 29.410 28.738 0.218 0.000 1.099 248 Q HN 0.088 nan 8.270 nan 0.000 0.501 249 K N 0.134 120.589 120.400 0.091 0.000 3.077 249 K HA -0.193 4.126 4.320 -0.003 0.000 0.264 249 K C -0.252 176.399 176.600 0.085 0.000 1.008 249 K CA 0.292 56.620 56.287 0.070 0.000 0.740 249 K CB -1.900 30.625 32.500 0.042 0.000 1.273 249 K HN 0.329 nan 8.250 nan 0.000 0.477 250 A N 0.473 123.379 122.820 0.143 0.000 2.531 250 A HA 0.136 4.454 4.320 -0.003 0.000 0.236 250 A C 1.454 179.103 177.584 0.107 0.000 1.062 250 A CA 0.659 52.796 52.037 0.166 0.000 0.760 250 A CB 0.312 19.515 19.000 0.338 0.000 0.995 250 A HN 0.326 nan 8.150 nan 0.000 0.501 251 T N 0.466 115.079 114.554 0.097 0.000 3.009 251 T HA 0.100 4.448 4.350 -0.003 0.000 0.258 251 T C 0.296 175.004 174.700 0.013 0.000 1.063 251 T CA 0.964 63.100 62.100 0.060 0.000 1.139 251 T CB -0.211 68.702 68.868 0.074 0.000 0.890 251 T HN 0.698 nan 8.240 nan 0.000 0.471 252 c N 1.559 120.166 118.600 0.013 0.000 2.985 252 c HA 0.719 5.288 4.570 -0.003 0.000 0.314 252 c C -0.744 173.255 174.090 -0.152 0.000 1.215 252 c CA -1.388 54.820 56.329 -0.201 0.000 1.414 252 c CB 1.695 43.883 42.510 -0.537 0.000 1.842 252 c HN 0.354 nan 8.230 nan 0.000 0.477 253 V N 0.223 119.982 119.914 -0.258 0.000 2.495 253 V HA 0.688 4.806 4.120 -0.003 0.000 0.298 253 V C -0.969 174.880 176.094 -0.408 0.000 1.031 253 V CA -0.509 61.662 62.300 -0.216 0.000 0.871 253 V CB 1.244 33.014 31.823 -0.089 0.000 0.988 253 V HN 0.691 nan 8.190 nan 0.000 0.432 254 F N 2.932 122.791 119.950 -0.153 0.000 2.361 254 F HA 0.781 5.306 4.527 -0.003 0.000 0.364 254 F C 0.918 176.675 175.800 -0.071 0.000 1.117 254 F CA -0.222 57.684 58.000 -0.157 0.000 1.071 254 F CB 1.558 40.381 39.000 -0.294 0.000 1.188 254 F HN 0.849 nan 8.300 nan 0.000 0.464 255 A N 3.461 126.393 122.820 0.186 0.000 2.251 255 A HA 0.595 4.913 4.320 -0.003 0.000 0.278 255 A C -0.159 177.417 177.584 -0.014 0.000 1.206 255 A CA -0.379 51.687 52.037 0.049 0.000 0.822 255 A CB 0.501 19.516 19.000 0.025 0.000 1.187 255 A HN 0.757 nan 8.150 nan 0.000 0.504 256 E N -0.743 119.379 120.200 -0.130 0.000 2.336 256 E HA 0.324 4.672 4.350 -0.003 0.000 0.267 256 E C -1.986 174.799 176.600 0.308 0.000 0.906 256 E CA -1.845 54.665 56.400 0.183 0.000 0.781 256 E CB 1.800 31.715 29.700 0.357 0.000 1.261 256 E HN 0.365 nan 8.360 nan 0.000 0.436 257 P HA -0.223 nan 4.420 nan 0.000 0.217 257 P C 0.935 178.379 177.300 0.240 0.000 1.148 257 P CA 1.357 64.584 63.100 0.211 0.000 0.828 257 P CB 0.381 32.175 31.700 0.158 0.000 0.783 258 Q N -0.998 118.984 119.800 0.305 0.000 2.152 258 Q HA -0.108 4.231 4.340 -0.003 0.000 0.206 258 Q C 0.556 176.632 176.000 0.128 0.000 0.985 258 Q CA 1.006 56.921 55.803 0.187 0.000 0.863 258 Q CB -0.815 28.002 28.738 0.131 0.000 0.904 258 Q HN 0.267 nan 8.270 nan 0.000 0.422 259 F N 1.012 120.996 119.950 0.056 0.000 2.456 259 F HA 0.146 4.672 4.527 -0.002 0.000 0.358 259 F C 0.648 176.458 175.800 0.017 0.000 1.095 259 F CA -0.338 57.676 58.000 0.022 0.000 1.216 259 F CB 0.456 39.468 39.000 0.020 0.000 1.125 259 F HN -0.176 nan 8.300 nan 0.000 0.549 260 R N 4.902 125.466 120.500 0.106 0.000 2.421 260 R HA 0.056 4.394 4.340 -0.003 0.000 0.305 260 R C -1.592 174.768 176.300 0.100 0.000 1.039 260 R CA -1.164 54.981 56.100 0.074 0.000 1.003 260 R CB 0.090 30.402 30.300 0.021 0.000 0.959 260 R HN 0.361 nan 8.270 nan 0.000 0.427 261 P HA -0.222 nan 4.420 nan 0.000 0.221 261 P C 0.730 178.067 177.300 0.061 0.000 1.141 261 P CA 1.205 64.354 63.100 0.082 0.000 0.794 261 P CB 0.235 31.972 31.700 0.062 0.000 0.764 262 A N -0.381 122.467 122.820 0.046 0.000 1.969 262 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 262 A C 2.199 179.797 177.584 0.023 0.000 1.169 262 A CA 1.763 53.817 52.037 0.029 0.000 0.635 262 A CB -1.630 17.380 19.000 0.017 0.000 0.810 262 A HN 0.230 nan 8.150 nan 0.000 0.445 263 V N -2.618 117.313 119.914 0.027 0.000 2.667 263 V HA -0.092 4.026 4.120 -0.003 0.000 0.252 263 V C 1.966 178.048 176.094 -0.019 0.000 1.065 263 V CA 2.052 64.349 62.300 -0.005 0.000 1.083 263 V CB -0.802 31.014 31.823 -0.012 0.000 0.692 263 V HN 0.193 nan 8.190 nan 0.000 0.468 264 V N 0.048 119.978 119.914 0.028 0.000 2.725 264 V HA -0.012 4.106 4.120 -0.003 0.000 0.247 264 V C 2.581 178.730 176.094 0.091 0.000 1.058 264 V CA 1.595 63.954 62.300 0.099 0.000 1.080 264 V CB -0.460 31.463 31.823 0.167 0.000 0.713 264 V HN 0.500 nan 8.190 nan 0.000 0.465 265 E N 0.408 120.641 120.200 0.056 0.000 2.077 265 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 265 E C 2.439 179.056 176.600 0.028 0.000 0.989 265 E CA 1.519 57.942 56.400 0.038 0.000 0.800 265 E CB -0.212 29.506 29.700 0.029 0.000 0.746 265 E HN 0.498 nan 8.360 nan 0.000 0.452 266 S N -0.230 115.482 115.700 0.021 0.000 2.359 266 S HA -0.162 4.306 4.470 -0.003 0.000 0.224 266 S C 2.057 176.663 174.600 0.010 0.000 1.035 266 S CA 1.246 59.451 58.200 0.008 0.000 1.018 266 S CB -0.214 62.984 63.200 -0.003 0.000 0.876 266 S HN 0.117 nan 8.310 nan 0.000 0.448 267 V N 1.479 121.411 119.914 0.029 0.000 2.358 267 V HA -0.035 4.083 4.120 -0.003 0.000 0.246 267 V C 2.512 178.622 176.094 0.027 0.000 1.047 267 V CA 1.769 64.092 62.300 0.038 0.000 1.035 267 V CB -0.929 30.988 31.823 0.156 0.000 0.658 267 V HN 0.618 nan 8.190 nan 0.000 0.452 268 A N -0.620 122.227 122.820 0.046 0.000 2.307 268 A HA 0.126 4.444 4.320 -0.003 0.000 0.218 268 A C 1.341 178.933 177.584 0.013 0.000 1.228 268 A CA -0.193 51.862 52.037 0.029 0.000 0.857 268 A CB -0.339 18.682 19.000 0.035 0.000 0.897 268 A HN 0.434 nan 8.150 nan 0.000 0.495 269 R N 0.064 120.570 120.500 0.010 0.000 2.351 269 R HA 0.359 4.697 4.340 -0.003 0.000 0.318 269 R C 1.154 177.455 176.300 0.002 0.000 1.055 269 R CA 1.135 57.238 56.100 0.006 0.000 0.968 269 R CB -0.137 30.166 30.300 0.005 0.000 0.974 269 R HN 0.591 nan 8.270 nan 0.000 0.439 270 G N 2.423 111.225 108.800 0.003 0.000 2.259 270 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.217 270 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.217 270 G C 0.140 175.042 174.900 0.003 0.000 1.001 270 G CA 0.124 45.226 45.100 0.003 0.000 0.627 270 G HN 0.753 nan 8.290 nan 0.000 0.501 271 T N -0.897 113.659 114.554 0.003 0.000 2.897 271 T HA 0.638 4.986 4.350 -0.003 0.000 0.278 271 T C 1.336 176.040 174.700 0.007 0.000 0.981 271 T CA 0.736 62.840 62.100 0.005 0.000 0.973 271 T CB 1.624 70.496 68.868 0.005 0.000 1.092 271 T HN 0.928 nan 8.240 nan 0.000 0.543 272 S N -0.876 114.830 115.700 0.010 0.000 2.577 272 S HA 0.245 4.714 4.470 -0.003 0.000 0.219 272 S C 0.453 175.058 174.600 0.008 0.000 0.962 272 S CA -0.662 57.544 58.200 0.009 0.000 0.921 272 S CB -0.461 62.745 63.200 0.011 0.000 0.789 272 S HN 0.586 nan 8.310 nan 0.000 0.497 273 V N 3.604 123.524 119.914 0.010 0.000 2.521 273 V HA 0.185 4.304 4.120 -0.003 0.000 0.286 273 V C 0.870 176.953 176.094 -0.019 0.000 1.034 273 V CA -0.320 61.984 62.300 0.006 0.000 1.045 273 V CB 0.005 31.843 31.823 0.025 0.000 0.974 273 V HN 0.446 nan 8.190 nan 0.000 0.480 274 R N 4.361 124.834 120.500 -0.045 0.000 2.637 274 R HA 0.553 4.891 4.340 -0.003 0.000 0.269 274 R C -0.465 175.760 176.300 -0.125 0.000 1.089 274 R CA -0.357 55.700 56.100 -0.073 0.000 1.177 274 R CB 0.569 30.822 30.300 -0.079 0.000 1.091 274 R HN 0.587 nan 8.270 nan 0.000 0.540 275 M N 0.394 119.924 119.600 -0.116 0.000 2.321 275 M HA 0.390 4.868 4.480 -0.003 0.000 0.315 275 M C 0.046 176.248 176.300 -0.164 0.000 1.052 275 M CA -0.460 54.763 55.300 -0.128 0.000 0.936 275 M CB 2.467 35.050 32.600 -0.029 0.000 1.639 275 M HN 0.748 nan 8.290 nan 0.000 0.433 276 G N 1.027 109.666 108.800 -0.269 0.000 2.816 276 G HA2 0.870 4.828 3.960 -0.003 0.000 0.288 276 G HA3 0.870 4.828 3.960 -0.003 0.000 0.288 276 G C -1.430 173.516 174.900 0.077 0.000 1.334 276 G CA -0.518 44.508 45.100 -0.124 0.000 0.978 276 G HN 0.529 nan 8.290 nan 0.000 0.493 277 T N 0.371 115.020 114.554 0.158 0.000 2.886 277 T HA 0.614 4.962 4.350 -0.003 0.000 0.292 277 T C -0.546 174.158 174.700 0.008 0.000 1.012 277 T CA -0.269 61.898 62.100 0.111 0.000 0.982 277 T CB 1.474 70.384 68.868 0.071 0.000 1.018 277 T HN 0.371 nan 8.240 nan 0.000 0.451 278 L N 2.135 123.316 121.223 -0.070 0.000 2.354 278 L HA 0.675 5.013 4.340 -0.003 0.000 0.269 278 L C -0.714 176.181 176.870 0.041 0.000 1.005 278 L CA -0.973 53.727 54.840 -0.235 0.000 0.819 278 L CB 1.903 43.555 42.059 -0.680 0.000 1.311 278 L HN 0.535 nan 8.230 nan 0.000 0.423 279 D N 2.880 123.324 120.400 0.073 0.000 2.440 279 D HA 0.289 4.927 4.640 -0.003 0.000 0.252 279 D C -1.922 174.581 176.300 0.339 0.000 1.180 279 D CA -1.765 52.364 54.000 0.215 0.000 0.894 279 D CB 2.003 42.913 40.800 0.182 0.000 1.111 279 D HN 0.170 nan 8.370 nan 0.000 0.544 280 P HA 0.057 nan 4.420 nan 0.000 0.245 280 P C 0.896 178.588 177.300 0.654 0.000 1.212 280 P CA 0.252 63.678 63.100 0.545 0.000 0.774 280 P CB 0.563 32.429 31.700 0.276 0.000 0.999 281 L N -1.607 119.845 121.223 0.381 0.000 2.906 281 L HA 0.375 4.713 4.340 -0.003 0.000 0.255 281 L C 1.087 177.969 176.870 0.020 0.000 1.166 281 L CA 0.121 54.996 54.840 0.058 0.000 0.977 281 L CB -0.437 41.605 42.059 -0.029 0.000 1.313 281 L HN -0.021 nan 8.230 nan 0.000 0.549 282 G N 1.555 110.558 108.800 0.339 0.000 2.395 282 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.300 282 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.300 282 G C 1.075 176.154 174.900 0.297 0.000 0.998 282 G CA 0.787 46.160 45.100 0.454 0.000 1.046 282 G HN 0.477 nan 8.290 nan 0.000 0.513 283 T N -1.682 112.977 114.554 0.175 0.000 2.833 283 T HA -0.201 4.148 4.350 -0.003 0.000 0.269 283 T C 2.160 176.930 174.700 0.117 0.000 1.054 283 T CA 1.605 63.769 62.100 0.107 0.000 1.135 283 T CB -0.257 68.651 68.868 0.067 0.000 0.869 283 T HN 0.722 nan 8.240 nan 0.000 0.466 284 N N 1.439 120.214 118.700 0.124 0.000 2.494 284 N HA 0.034 4.772 4.740 -0.003 0.000 0.182 284 N C 0.467 176.033 175.510 0.092 0.000 1.076 284 N CA 0.141 53.246 53.050 0.092 0.000 0.908 284 N CB -0.325 38.205 38.487 0.072 0.000 0.967 284 N HN 0.470 nan 8.380 nan 0.000 0.449 285 I N 1.888 122.540 120.570 0.138 0.000 2.353 285 I HA 0.132 4.300 4.170 -0.003 0.000 0.293 285 I C 0.383 176.583 176.117 0.138 0.000 0.992 285 I CA -0.912 60.426 61.300 0.064 0.000 1.268 285 I CB 1.229 39.185 38.000 -0.073 0.000 1.387 285 I HN 0.025 nan 8.210 nan 0.000 0.478 286 K N 6.413 126.852 120.400 0.065 0.000 2.098 286 K HA 0.584 4.902 4.320 -0.003 0.000 0.258 286 K C -0.680 175.995 176.600 0.126 0.000 0.973 286 K CA -0.843 55.517 56.287 0.121 0.000 0.898 286 K CB 1.322 33.863 32.500 0.068 0.000 1.057 286 K HN 0.420 nan 8.250 nan 0.000 0.447 287 L N 1.205 122.554 121.223 0.209 0.000 2.543 287 L HA 0.195 4.533 4.340 -0.003 0.000 0.285 287 L C 0.745 177.679 176.870 0.105 0.000 1.236 287 L CA 1.002 55.968 54.840 0.210 0.000 0.871 287 L CB 0.047 42.199 42.059 0.154 0.000 1.121 287 L HN 1.064 nan 8.230 nan 0.000 0.501 288 G N 1.759 110.620 108.800 0.102 0.000 2.322 288 G HA2 0.080 4.038 3.960 -0.003 0.000 0.295 288 G HA3 0.080 4.038 3.960 -0.003 0.000 0.295 288 G C -0.251 174.702 174.900 0.087 0.000 1.369 288 G CA -0.457 44.684 45.100 0.069 0.000 0.821 288 G HN 0.511 nan 8.290 nan 0.000 0.536 289 K N -1.017 119.431 120.400 0.080 0.000 2.097 289 K HA -0.084 4.234 4.320 -0.003 0.000 0.206 289 K C 2.139 178.825 176.600 0.144 0.000 1.049 289 K CA 2.239 58.591 56.287 0.108 0.000 0.933 289 K CB -0.191 32.362 32.500 0.088 0.000 0.717 289 K HN 0.577 nan 8.250 nan 0.000 0.442 290 T N -1.857 112.755 114.554 0.096 0.000 3.206 290 T HA 0.072 4.420 4.350 -0.003 0.000 0.253 290 T C 1.421 176.149 174.700 0.046 0.000 1.042 290 T CA 0.312 62.464 62.100 0.086 0.000 0.931 290 T CB 0.379 69.273 68.868 0.043 0.000 1.029 290 T HN 0.187 nan 8.240 nan 0.000 0.564 291 S N 0.070 115.785 115.700 0.025 0.000 2.406 291 S HA -0.073 4.395 4.470 -0.003 0.000 0.228 291 S C 1.735 176.191 174.600 -0.239 0.000 1.020 291 S CA 0.080 58.141 58.200 -0.230 0.000 0.965 291 S CB -0.955 62.051 63.200 -0.323 0.000 0.798 291 S HN 0.600 nan 8.310 nan 0.000 0.488 292 Y N 2.222 122.565 120.300 0.071 0.000 2.200 292 Y HA -0.058 4.491 4.550 -0.003 0.000 0.290 292 Y C 2.669 178.742 175.900 0.289 0.000 1.137 292 Y CA 1.509 59.807 58.100 0.330 0.000 1.163 292 Y CB -0.373 38.421 38.460 0.556 0.000 0.988 292 Y HN 0.295 nan 8.280 nan 0.000 0.518 293 S N -0.002 115.799 115.700 0.168 0.000 2.368 293 S HA -0.224 4.244 4.470 -0.003 0.000 0.225 293 S C 1.803 176.379 174.600 -0.040 0.000 1.030 293 S CA 1.511 59.727 58.200 0.026 0.000 0.999 293 S CB -0.302 62.926 63.200 0.046 0.000 0.844 293 S HN 0.527 nan 8.310 nan 0.000 0.459 294 E N -0.090 120.085 120.200 -0.041 0.000 2.110 294 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 294 E C 1.707 178.271 176.600 -0.061 0.000 0.988 294 E CA 1.020 57.379 56.400 -0.067 0.000 0.804 294 E CB -0.124 29.517 29.700 -0.098 0.000 0.745 294 E HN 0.637 nan 8.360 nan 0.000 0.458 295 F N 0.547 120.363 119.950 -0.225 0.000 2.128 295 F HA -0.106 4.420 4.527 -0.003 0.000 0.295 295 F C 1.725 177.456 175.800 -0.116 0.000 1.100 295 F CA 0.998 58.912 58.000 -0.143 0.000 1.260 295 F CB -0.031 38.939 39.000 -0.049 0.000 1.009 295 F HN -0.063 nan 8.300 nan 0.000 0.476 296 L N -0.087 120.841 121.223 -0.493 0.000 2.131 296 L HA -0.195 4.144 4.340 -0.003 0.000 0.210 296 L C 2.478 179.183 176.870 -0.274 0.000 1.092 296 L CA 1.306 55.869 54.840 -0.462 0.000 0.759 296 L CB -0.874 41.054 42.059 -0.219 0.000 0.903 296 L HN 0.186 nan 8.230 nan 0.000 0.435 297 S N -0.701 114.882 115.700 -0.195 0.000 2.371 297 S HA -0.232 4.236 4.470 -0.003 0.000 0.224 297 S C 1.857 176.373 174.600 -0.140 0.000 1.029 297 S CA 1.142 59.258 58.200 -0.139 0.000 0.978 297 S CB -0.190 62.953 63.200 -0.095 0.000 0.833 297 S HN 0.433 nan 8.310 nan 0.000 0.466 298 Q N 0.766 120.476 119.800 -0.149 0.000 2.030 298 Q HA -0.173 4.165 4.340 -0.003 0.000 0.204 298 Q C 2.215 178.105 176.000 -0.184 0.000 0.986 298 Q CA 1.463 57.190 55.803 -0.127 0.000 0.843 298 Q CB -0.321 28.370 28.738 -0.078 0.000 0.904 298 Q HN 0.411 nan 8.270 nan 0.000 0.420 299 L N 0.714 121.748 121.223 -0.315 0.000 2.042 299 L HA -0.146 4.192 4.340 -0.003 0.000 0.210 299 L C 2.286 179.010 176.870 -0.243 0.000 1.076 299 L CA 2.308 56.901 54.840 -0.412 0.000 0.749 299 L CB -0.860 40.758 42.059 -0.735 0.000 0.893 299 L HN 0.327 nan 8.230 nan 0.000 0.432 300 A N -0.686 122.065 122.820 -0.114 0.000 1.972 300 A HA -0.210 4.108 4.320 -0.003 0.000 0.219 300 A C 2.050 179.632 177.584 -0.003 0.000 1.169 300 A CA 1.790 53.853 52.037 0.044 0.000 0.635 300 A CB -0.745 18.234 19.000 -0.035 0.000 0.810 300 A HN 0.603 nan 8.150 nan 0.000 0.446 301 N N 0.020 118.686 118.700 -0.058 0.000 2.120 301 N HA -0.157 4.581 4.740 -0.003 0.000 0.188 301 N C 1.859 177.342 175.510 -0.045 0.000 1.024 301 N CA 1.620 54.642 53.050 -0.046 0.000 0.852 301 N CB -0.531 37.925 38.487 -0.052 0.000 1.003 301 N HN 0.670 nan 8.380 nan 0.000 0.424 302 Q N -0.606 119.131 119.800 -0.105 0.000 2.135 302 Q HA -0.123 4.215 4.340 -0.003 0.000 0.204 302 Q C 1.645 177.551 176.000 -0.156 0.000 0.981 302 Q CA 1.268 56.981 55.803 -0.148 0.000 0.856 302 Q CB -0.207 28.370 28.738 -0.267 0.000 0.902 302 Q HN 0.517 nan 8.270 nan 0.000 0.425 303 Y N -0.037 120.109 120.300 -0.256 0.000 2.163 303 Y HA -0.237 4.311 4.550 -0.003 0.000 0.288 303 Y C 2.474 178.347 175.900 -0.046 0.000 1.136 303 Y CA 0.929 58.859 58.100 -0.283 0.000 1.147 303 Y CB -0.222 38.022 38.460 -0.360 0.000 0.987 303 Y HN 0.155 nan 8.280 nan 0.000 0.509 304 A N -0.990 121.897 122.820 0.111 0.000 1.902 304 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 304 A C 2.389 180.008 177.584 0.058 0.000 1.181 304 A CA 1.913 53.989 52.037 0.065 0.000 0.623 304 A CB -1.245 17.769 19.000 0.024 0.000 0.818 304 A HN 0.409 nan 8.150 nan 0.000 0.443 305 S N -1.491 114.237 115.700 0.046 0.000 2.387 305 S HA -0.230 4.238 4.470 -0.003 0.000 0.230 305 S C 1.991 176.613 174.600 0.038 0.000 1.035 305 S CA 1.788 60.008 58.200 0.033 0.000 1.014 305 S CB -0.792 62.421 63.200 0.021 0.000 0.836 305 S HN 0.721 nan 8.310 nan 0.000 0.466 306 c N 0.087 118.730 118.600 0.073 0.000 2.507 306 c HA 0.396 4.964 4.570 -0.003 0.000 0.280 306 c C 2.294 176.397 174.090 0.021 0.000 1.345 306 c CA 0.104 56.439 56.329 0.009 0.000 1.736 306 c CB -1.317 41.131 42.510 -0.104 0.000 2.060 306 c HN 0.664 nan 8.230 nan 0.000 0.498 307 L N 0.212 121.489 121.223 0.090 0.000 2.446 307 L HA 0.129 4.467 4.340 -0.003 0.000 0.219 307 L C 1.044 177.947 176.870 0.055 0.000 1.116 307 L CA 0.436 55.329 54.840 0.089 0.000 0.844 307 L CB -0.379 41.767 42.059 0.145 0.000 0.970 307 L HN 0.138 nan 8.230 nan 0.000 0.457 308 K N 1.873 122.298 120.400 0.042 0.000 2.366 308 K HA 0.230 4.548 4.320 -0.003 0.000 0.279 308 K C 0.722 177.334 176.600 0.019 0.000 1.098 308 K CA 0.624 56.926 56.287 0.026 0.000 1.087 308 K CB -0.258 32.253 32.500 0.019 0.000 0.901 308 K HN 0.248 nan 8.250 nan 0.000 0.463 309 G N 0.000 108.811 108.800 0.019 0.000 5.446 309 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 309 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 309 G CA 0.000 45.108 45.100 0.014 0.000 0.502 309 G HN 0.000 nan 8.290 nan 0.000 0.925