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 3ghb_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKPGGSLRL TcVASGFTFS DVWLNWVRQA PGKGLEWVGR DATA SEQUENCE ITDGGTTDYA ASVKGRFTIS RDDSKNTLYL QLKTEDTAVY ScTTDGFIMM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLAPCSRS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VELKTPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.653 176.600 0.088 0.000 1.382 1 E CA 0.000 56.431 56.400 0.052 0.000 0.976 1 E CB 0.000 29.726 29.700 0.042 0.000 0.812 2 V N 2.369 122.337 119.914 0.091 0.000 2.465 2 V HA 0.427 4.547 4.120 -0.001 0.000 0.279 2 V C 0.058 176.227 176.094 0.126 0.000 1.045 2 V CA 0.209 62.598 62.300 0.149 0.000 0.938 2 V CB 1.107 32.955 31.823 0.041 0.000 0.986 2 V HN 0.555 nan 8.190 nan 0.000 0.467 3 Q N 4.812 124.737 119.800 0.208 0.000 2.578 3 Q HA 0.737 5.077 4.340 -0.001 0.000 0.284 3 Q C -2.202 173.916 176.000 0.197 0.000 0.960 3 Q CA -1.026 54.870 55.803 0.154 0.000 0.809 3 Q CB 2.276 31.074 28.738 0.100 0.000 1.462 3 Q HN 0.516 nan 8.270 nan 0.000 0.392 4 L N 1.445 122.748 121.223 0.134 0.000 2.381 4 L HA 0.749 5.088 4.340 -0.001 0.000 0.274 4 L C -1.210 175.703 176.870 0.071 0.000 0.988 4 L CA -1.161 53.742 54.840 0.105 0.000 0.824 4 L CB 2.401 44.508 42.059 0.080 0.000 1.263 4 L HN 0.528 nan 8.230 nan 0.000 0.410 5 V N 2.880 122.822 119.914 0.048 0.000 2.443 5 V HA 0.378 4.498 4.120 -0.001 0.000 0.293 5 V C -0.310 175.822 176.094 0.064 0.000 1.021 5 V CA -0.719 61.614 62.300 0.056 0.000 0.848 5 V CB 1.743 33.590 31.823 0.041 0.000 0.998 5 V HN 0.738 nan 8.190 nan 0.000 0.424 6 E N 3.764 124.029 120.200 0.108 0.000 2.227 6 E HA 0.845 5.195 4.350 -0.001 0.000 0.268 6 E C -0.457 176.230 176.600 0.145 0.000 0.990 6 E CA -0.629 55.872 56.400 0.168 0.000 0.856 6 E CB 2.337 32.214 29.700 0.296 0.000 1.159 6 E HN 0.659 nan 8.360 nan 0.000 0.401 7 S N -1.676 114.113 115.700 0.147 0.000 2.672 7 S HA 0.685 5.155 4.470 -0.001 0.000 0.271 7 S C 0.560 175.208 174.600 0.081 0.000 1.171 7 S CA -0.283 57.977 58.200 0.100 0.000 0.817 7 S CB 1.142 64.385 63.200 0.072 0.000 1.150 7 S HN 1.276 nan 8.310 nan 0.000 0.478 8 G N -0.578 108.249 108.800 0.045 0.000 2.195 8 G HA2 0.060 4.019 3.960 -0.001 0.000 0.224 8 G HA3 0.060 4.019 3.960 -0.001 0.000 0.224 8 G C 0.714 175.599 174.900 -0.025 0.000 0.990 8 G CA 0.168 45.273 45.100 0.008 0.000 0.639 8 G HN 1.603 nan 8.290 nan 0.000 0.514 9 G N -0.157 108.641 108.800 -0.003 0.000 2.636 9 G HA2 0.709 4.668 3.960 -0.001 0.000 0.246 9 G HA3 0.709 4.668 3.960 -0.001 0.000 0.246 9 G C 0.598 175.500 174.900 0.003 0.000 1.216 9 G CA 0.970 46.061 45.100 -0.014 0.000 0.854 9 G HN 1.702 nan 8.290 nan 0.000 0.572 10 G N -1.089 107.716 108.800 0.008 0.000 2.317 10 G HA2 0.477 4.436 3.960 -0.001 0.000 0.293 10 G HA3 0.477 4.436 3.960 -0.001 0.000 0.293 10 G C -1.703 173.227 174.900 0.051 0.000 1.287 10 G CA -0.636 44.485 45.100 0.034 0.000 0.850 10 G HN 1.102 nan 8.290 nan 0.000 0.515 11 L N 0.332 121.600 121.223 0.076 0.000 2.326 11 L HA 0.813 5.152 4.340 -0.001 0.000 0.278 11 L C -0.371 176.524 176.870 0.042 0.000 1.092 11 L CA -0.430 54.468 54.840 0.098 0.000 0.810 11 L CB 1.388 43.546 42.059 0.164 0.000 1.153 11 L HN 0.544 nan 8.230 nan 0.000 0.439 12 V N 4.617 124.547 119.914 0.025 0.000 2.851 12 V HA 0.417 4.536 4.120 -0.001 0.000 0.307 12 V C -0.449 175.640 176.094 -0.008 0.000 1.129 12 V CA -1.177 61.120 62.300 -0.004 0.000 0.932 12 V CB 1.954 33.761 31.823 -0.028 0.000 1.024 12 V HN 0.624 nan 8.190 nan 0.000 0.426 13 K N 3.278 123.668 120.400 -0.017 0.000 2.295 13 K HA 0.335 4.654 4.320 -0.001 0.000 0.270 13 K C -2.522 174.068 176.600 -0.017 0.000 1.011 13 K CA -1.608 54.665 56.287 -0.024 0.000 0.953 13 K CB 0.667 33.151 32.500 -0.026 0.000 0.956 13 K HN 0.338 nan 8.250 nan 0.000 0.477 14 P HA -0.059 nan 4.420 nan 0.000 0.265 14 P C 0.653 177.948 177.300 -0.008 0.000 1.187 14 P CA 0.867 63.962 63.100 -0.007 0.000 0.766 14 P CB 0.381 32.075 31.700 -0.010 0.000 0.820 15 G N 1.182 109.981 108.800 -0.001 0.000 2.179 15 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.260 15 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.260 15 G C 0.665 175.558 174.900 -0.011 0.000 0.977 15 G CA 0.001 45.098 45.100 -0.004 0.000 0.641 15 G HN 0.890 nan 8.290 nan 0.000 0.533 16 G N -0.383 108.407 108.800 -0.016 0.000 2.525 16 G HA2 0.761 4.720 3.960 -0.001 0.000 0.287 16 G HA3 0.761 4.720 3.960 -0.001 0.000 0.287 16 G C 0.291 175.165 174.900 -0.043 0.000 1.350 16 G CA 0.840 45.922 45.100 -0.029 0.000 1.039 16 G HN 1.706 nan 8.290 nan 0.000 0.513 17 S N -1.924 113.738 115.700 -0.064 0.000 2.632 17 S HA 0.787 5.256 4.470 -0.001 0.000 0.289 17 S C -1.299 173.224 174.600 -0.129 0.000 1.115 17 S CA -0.743 57.397 58.200 -0.101 0.000 0.889 17 S CB 2.111 65.255 63.200 -0.094 0.000 1.116 17 S HN 1.131 nan 8.310 nan 0.000 0.486 18 L N 0.590 121.697 121.223 -0.193 0.000 2.591 18 L HA 0.646 4.986 4.340 -0.001 0.000 0.257 18 L C -1.196 175.515 176.870 -0.265 0.000 0.935 18 L CA -0.387 54.331 54.840 -0.203 0.000 0.873 18 L CB 2.234 44.164 42.059 -0.215 0.000 1.397 18 L HN 1.015 nan 8.230 nan 0.000 0.414 19 R N 4.605 124.985 120.500 -0.200 0.000 2.360 19 R HA 0.761 5.100 4.340 -0.001 0.000 0.318 19 R C -1.682 174.537 176.300 -0.136 0.000 0.950 19 R CA -0.572 55.415 56.100 -0.188 0.000 0.837 19 R CB 0.900 31.124 30.300 -0.128 0.000 1.165 19 R HN 0.739 nan 8.270 nan 0.000 0.458 20 L N 3.350 124.456 121.223 -0.196 0.000 2.343 20 L HA 0.541 4.881 4.340 -0.001 0.000 0.275 20 L C 0.216 177.171 176.870 0.142 0.000 1.056 20 L CA -0.866 53.914 54.840 -0.100 0.000 0.804 20 L CB 1.856 43.721 42.059 -0.324 0.000 1.203 20 L HN 0.755 nan 8.230 nan 0.000 0.440 21 T N -1.645 113.042 114.554 0.221 0.000 2.893 21 T HA 0.493 4.843 4.350 -0.001 0.000 0.291 21 T C -0.806 174.027 174.700 0.221 0.000 1.028 21 T CA -0.780 61.461 62.100 0.235 0.000 0.995 21 T CB 1.736 70.714 68.868 0.184 0.000 1.051 21 T HN 0.701 nan 8.240 nan 0.000 0.470 22 c N 3.460 122.120 118.600 0.101 0.000 2.442 22 c HA 0.701 5.270 4.570 -0.001 0.000 0.335 22 c C -0.665 173.359 174.090 -0.110 0.000 1.134 22 c CA -0.322 56.020 56.329 0.023 0.000 1.344 22 c CB -0.463 41.994 42.510 -0.089 0.000 1.956 22 c HN 0.902 nan 8.230 nan 0.000 0.438 23 V N 6.128 125.983 119.914 -0.099 0.000 2.439 23 V HA 0.743 4.863 4.120 -0.001 0.000 0.282 23 V C 0.868 176.875 176.094 -0.145 0.000 1.039 23 V CA 0.152 62.344 62.300 -0.181 0.000 0.913 23 V CB 1.270 33.013 31.823 -0.132 0.000 0.983 23 V HN 1.111 nan 8.190 nan 0.000 0.460 24 A N 4.149 126.808 122.820 -0.268 0.000 2.299 24 A HA 0.996 5.315 4.320 -0.001 0.000 0.332 24 A C -0.026 177.425 177.584 -0.221 0.000 1.131 24 A CA -0.161 51.794 52.037 -0.136 0.000 0.844 24 A CB 1.560 20.517 19.000 -0.073 0.000 1.251 24 A HN 1.353 nan 8.150 nan 0.000 0.486 25 S N -1.239 114.404 115.700 -0.094 0.000 2.556 25 S HA 0.601 5.071 4.470 -0.001 0.000 0.280 25 S C 0.115 174.761 174.600 0.077 0.000 1.141 25 S CA 0.291 58.431 58.200 -0.100 0.000 0.883 25 S CB 0.839 64.012 63.200 -0.046 0.000 1.103 25 S HN 2.707 nan 8.310 nan 0.000 0.453 26 G N 0.675 109.502 108.800 0.044 0.000 2.179 26 G HA2 0.031 3.990 3.960 -0.001 0.000 0.220 26 G HA3 0.031 3.990 3.960 -0.001 0.000 0.220 26 G C -0.246 174.838 174.900 0.307 0.000 0.990 26 G CA 0.467 45.676 45.100 0.180 0.000 0.646 26 G HN 2.047 nan 8.290 nan 0.000 0.517 27 F N -1.699 118.274 119.950 0.039 0.000 2.789 27 F HA 0.758 5.285 4.527 -0.001 0.000 0.319 27 F C -0.138 175.709 175.800 0.078 0.000 1.168 27 F CA -1.012 57.015 58.000 0.045 0.000 0.934 27 F CB 0.429 39.450 39.000 0.035 0.000 1.375 27 F HN -0.017 nan 8.300 nan 0.000 0.480 28 T N 2.957 117.607 114.554 0.160 0.000 2.855 28 T HA 0.110 4.459 4.350 -0.001 0.000 0.290 28 T C 0.674 175.416 174.700 0.069 0.000 0.941 28 T CA 0.005 62.146 62.100 0.068 0.000 1.030 28 T CB -0.431 68.502 68.868 0.109 0.000 0.935 28 T HN 0.561 nan 8.240 nan 0.000 0.564 29 F N 3.812 123.586 119.950 -0.294 0.000 2.065 29 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 29 F C 2.587 178.382 175.800 -0.009 0.000 1.112 29 F CA 2.262 60.114 58.000 -0.247 0.000 1.212 29 F CB -0.647 38.175 39.000 -0.297 0.000 0.975 29 F HN 0.585 nan 8.300 nan 0.000 0.476 30 S N -0.686 115.005 115.700 -0.015 0.000 2.420 30 S HA -0.225 4.244 4.470 -0.001 0.000 0.237 30 S C 1.552 176.126 174.600 -0.044 0.000 1.023 30 S CA 1.560 59.719 58.200 -0.068 0.000 0.991 30 S CB -0.757 62.465 63.200 0.038 0.000 0.792 30 S HN 0.500 nan 8.310 nan 0.000 0.488 31 D N 1.461 121.876 120.400 0.025 0.000 2.355 31 D HA 0.141 4.780 4.640 -0.001 0.000 0.218 31 D C 0.851 177.220 176.300 0.116 0.000 1.004 31 D CA 0.510 54.558 54.000 0.080 0.000 0.880 31 D CB 0.406 41.269 40.800 0.106 0.000 0.911 31 D HN 0.576 nan 8.370 nan 0.000 0.528 32 V N -2.899 117.065 119.914 0.084 0.000 2.881 32 V HA 0.572 4.692 4.120 -0.001 0.000 0.316 32 V C -0.682 175.532 176.094 0.200 0.000 1.070 32 V CA -1.118 61.269 62.300 0.145 0.000 0.976 32 V CB 1.759 33.665 31.823 0.138 0.000 1.038 32 V HN -0.186 nan 8.190 nan 0.000 0.446 33 W N 2.434 123.692 121.300 -0.069 0.000 2.251 33 W HA 0.770 5.430 4.660 -0.000 0.000 0.329 33 W C -0.294 176.168 176.519 -0.095 0.000 1.234 33 W CA -0.932 56.369 57.345 -0.074 0.000 1.228 33 W CB 0.611 30.049 29.460 -0.036 0.000 1.135 33 W HN 0.551 nan 8.180 nan 0.000 0.576 34 L N 4.006 125.272 121.223 0.073 0.000 2.381 34 L HA 0.474 4.813 4.340 -0.001 0.000 0.268 34 L C -0.042 176.809 176.870 -0.031 0.000 0.997 34 L CA -0.835 53.986 54.840 -0.033 0.000 0.818 34 L CB 1.507 43.501 42.059 -0.109 0.000 1.310 34 L HN 0.347 nan 8.230 nan 0.000 0.416 35 N N 0.949 119.592 118.700 -0.095 0.000 2.381 35 N HA 0.472 5.212 4.740 -0.001 0.000 0.294 35 N C -1.740 173.637 175.510 -0.222 0.000 1.216 35 N CA -0.511 52.529 53.050 -0.017 0.000 0.803 35 N CB 2.273 40.861 38.487 0.168 0.000 1.372 35 N HN 0.445 nan 8.380 nan 0.000 0.500 36 W N 0.970 122.229 121.300 -0.069 0.000 2.619 36 W HA 0.486 5.145 4.660 -0.001 0.000 0.327 36 W C -0.121 176.345 176.519 -0.088 0.000 1.027 36 W CA -0.651 56.676 57.345 -0.030 0.000 1.233 36 W CB 1.401 30.874 29.460 0.022 0.000 1.370 36 W HN 0.192 nan 8.180 nan 0.000 0.453 37 V N 1.636 121.701 119.914 0.251 0.000 3.046 37 V HA 0.853 4.973 4.120 -0.001 0.000 0.316 37 V C -0.592 175.540 176.094 0.064 0.000 1.104 37 V CA -1.421 60.968 62.300 0.148 0.000 1.006 37 V CB 1.983 33.904 31.823 0.165 0.000 1.058 37 V HN 0.660 nan 8.190 nan 0.000 0.440 38 R N 1.442 121.910 120.500 -0.054 0.000 2.707 38 R HA 0.767 5.107 4.340 -0.001 0.000 0.272 38 R C -1.456 174.788 176.300 -0.094 0.000 1.011 38 R CA -0.800 55.136 56.100 -0.274 0.000 0.893 38 R CB 2.143 31.970 30.300 -0.789 0.000 1.233 38 R HN 0.862 nan 8.270 nan 0.000 0.464 39 Q N 1.874 121.633 119.800 -0.067 0.000 2.263 39 Q HA 0.580 4.920 4.340 -0.001 0.000 0.266 39 Q C -1.665 174.349 176.000 0.024 0.000 1.002 39 Q CA -0.600 55.210 55.803 0.012 0.000 0.790 39 Q CB 2.492 31.266 28.738 0.060 0.000 1.272 39 Q HN 0.855 nan 8.270 nan 0.000 0.435 40 A N 4.619 127.458 122.820 0.032 0.000 2.316 40 A HA 0.646 4.966 4.320 -0.001 0.000 0.284 40 A C -2.406 175.211 177.584 0.055 0.000 1.115 40 A CA -1.513 50.553 52.037 0.049 0.000 0.812 40 A CB 0.181 19.208 19.000 0.045 0.000 1.064 40 A HN 0.601 nan 8.150 nan 0.000 0.489 41 P HA 0.237 nan 4.420 nan 0.000 0.261 41 P C 0.960 178.291 177.300 0.052 0.000 1.203 41 P CA 2.017 65.156 63.100 0.065 0.000 0.767 41 P CB 0.494 32.241 31.700 0.078 0.000 0.785 42 G N 1.414 110.243 108.800 0.049 0.000 2.176 42 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.253 42 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.253 42 G C 0.302 175.224 174.900 0.037 0.000 0.979 42 G CA -0.085 45.040 45.100 0.041 0.000 0.641 42 G HN 0.609 nan 8.290 nan 0.000 0.530 43 K N 0.627 121.051 120.400 0.039 0.000 2.313 43 K HA 0.710 5.030 4.320 -0.001 0.000 0.235 43 K C 0.722 177.347 176.600 0.042 0.000 1.035 43 K CA 0.175 56.484 56.287 0.038 0.000 0.868 43 K CB 1.360 33.883 32.500 0.037 0.000 1.232 43 K HN 0.352 nan 8.250 nan 0.000 0.459 44 G N 0.853 109.680 108.800 0.045 0.000 2.502 44 G HA2 0.372 4.332 3.960 -0.001 0.000 0.305 44 G HA3 0.372 4.332 3.960 -0.001 0.000 0.305 44 G C -0.312 174.629 174.900 0.069 0.000 1.190 44 G CA -0.730 44.403 45.100 0.054 0.000 0.933 44 G HN 0.516 nan 8.290 nan 0.000 0.503 45 L N 0.066 121.344 121.223 0.092 0.000 2.514 45 L HA 0.186 4.525 4.340 -0.001 0.000 0.280 45 L C 0.606 177.552 176.870 0.127 0.000 1.223 45 L CA 0.473 55.388 54.840 0.125 0.000 0.864 45 L CB 0.778 42.951 42.059 0.190 0.000 1.118 45 L HN 0.644 nan 8.230 nan 0.000 0.494 46 E N 2.883 123.158 120.200 0.126 0.000 2.292 46 E HA 0.142 4.492 4.350 -0.001 0.000 0.272 46 E C -1.650 175.070 176.600 0.201 0.000 0.881 46 E CA -0.850 55.637 56.400 0.145 0.000 0.754 46 E CB 1.258 31.007 29.700 0.082 0.000 1.201 46 E HN 0.461 nan 8.360 nan 0.000 0.425 47 W N 5.390 126.726 121.300 0.060 0.000 2.287 47 W HA 0.285 4.945 4.660 -0.000 0.000 0.313 47 W C -0.328 176.252 176.519 0.101 0.000 1.267 47 W CA -0.193 57.198 57.345 0.076 0.000 1.201 47 W CB 1.259 30.755 29.460 0.060 0.000 1.196 47 W HN 0.417 nan 8.180 nan 0.000 0.536 48 V N 5.228 124.862 119.914 -0.467 0.000 2.788 48 V HA 0.491 4.610 4.120 -0.001 0.000 0.241 48 V C 1.014 176.600 176.094 -0.846 0.000 1.083 48 V CA 1.098 63.167 62.300 -0.385 0.000 1.103 48 V CB -0.336 31.497 31.823 0.018 0.000 0.800 48 V HN 0.828 nan 8.190 nan 0.000 0.476 49 G N 0.241 108.178 108.800 -1.438 0.000 2.342 49 G HA2 0.576 4.535 3.960 -0.001 0.000 0.297 49 G HA3 0.576 4.535 3.960 -0.001 0.000 0.297 49 G C -1.481 173.097 174.900 -0.538 0.000 1.313 49 G CA -0.390 43.917 45.100 -1.321 0.000 0.830 49 G HN 0.449 nan 8.290 nan 0.000 0.506 50 R N -1.363 119.048 120.500 -0.149 0.000 2.734 50 R HA 0.856 5.195 4.340 -0.001 0.000 0.271 50 R C -1.576 174.661 176.300 -0.106 0.000 1.021 50 R CA -0.944 55.197 56.100 0.068 0.000 0.893 50 R CB 1.692 32.191 30.300 0.333 0.000 1.244 50 R HN 0.971 nan 8.270 nan 0.000 0.464 51 I N -0.316 120.182 120.570 -0.120 0.000 3.343 51 I HA 0.307 4.477 4.170 -0.001 0.000 0.315 51 I C 0.254 176.162 176.117 -0.348 0.000 1.153 51 I CA -0.632 60.552 61.300 -0.193 0.000 0.952 51 I CB 2.478 40.435 38.000 -0.071 0.000 1.287 51 I HN 0.960 nan 8.210 nan 0.000 0.472 52 T N 0.564 115.143 114.554 0.041 0.000 9.343 52 T HA -0.274 4.076 4.350 -0.001 0.000 0.418 52 T C 0.511 175.252 174.700 0.069 0.000 1.444 52 T CA 2.324 64.458 62.100 0.056 0.000 2.458 52 T CB -0.884 68.028 68.868 0.073 0.000 2.977 52 T HN 0.698 nan 8.240 nan 0.000 1.232 53 D N 0.429 120.881 120.400 0.086 0.000 2.463 53 D HA 0.445 5.084 4.640 -0.001 0.000 0.224 53 D C 1.578 177.880 176.300 0.003 0.000 1.174 53 D CA 0.883 54.941 54.000 0.097 0.000 0.829 53 D CB 0.379 41.337 40.800 0.263 0.000 0.993 53 D HN 0.681 nan 8.370 nan 0.000 0.497 54 G N 0.664 109.456 108.800 -0.013 0.000 2.397 54 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.211 54 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.211 54 G C 1.110 175.975 174.900 -0.058 0.000 1.077 54 G CA 0.030 45.110 45.100 -0.034 0.000 0.649 54 G HN 0.805 nan 8.290 nan 0.000 0.511 55 G N -0.327 108.406 108.800 -0.111 0.000 2.136 55 G HA2 0.124 4.084 3.960 -0.001 0.000 0.242 55 G HA3 0.124 4.084 3.960 -0.001 0.000 0.242 55 G C 0.773 175.602 174.900 -0.118 0.000 0.989 55 G CA 1.600 46.631 45.100 -0.115 0.000 0.682 55 G HN 2.378 nan 8.290 nan 0.000 0.522 56 T N -1.054 113.408 114.554 -0.153 0.000 2.828 56 T HA 0.657 5.006 4.350 -0.001 0.000 0.290 56 T C 0.525 175.121 174.700 -0.173 0.000 1.019 56 T CA 0.584 62.610 62.100 -0.123 0.000 1.031 56 T CB 1.801 70.605 68.868 -0.106 0.000 1.001 56 T HN 1.314 nan 8.240 nan 0.000 0.531 57 T N -0.994 113.483 114.554 -0.128 0.000 2.908 57 T HA 0.645 4.995 4.350 -0.001 0.000 0.290 57 T C -1.511 173.023 174.700 -0.277 0.000 1.034 57 T CA -1.001 60.957 62.100 -0.237 0.000 1.010 57 T CB 1.774 70.503 68.868 -0.232 0.000 1.068 57 T HN 0.629 nan 8.240 nan 0.000 0.481 58 D N 0.671 120.837 120.400 -0.391 0.000 2.738 58 D HA 0.489 5.128 4.640 -0.001 0.000 0.237 58 D C -1.211 174.825 176.300 -0.440 0.000 1.123 58 D CA -0.198 53.706 54.000 -0.159 0.000 0.856 58 D CB 1.915 42.833 40.800 0.197 0.000 1.552 58 D HN 0.568 nan 8.370 nan 0.000 0.480 59 Y N -0.043 120.321 120.300 0.107 0.000 2.570 59 Y HA 0.589 5.139 4.550 -0.001 0.000 0.345 59 Y C 0.396 176.326 175.900 0.050 0.000 1.014 59 Y CA -1.215 56.846 58.100 -0.064 0.000 1.063 59 Y CB 1.528 39.964 38.460 -0.040 0.000 1.272 59 Y HN 0.369 nan 8.280 nan 0.000 0.477 60 A N 0.760 123.634 122.820 0.090 0.000 2.354 60 A HA 0.578 4.897 4.320 -0.001 0.000 0.269 60 A C 1.217 178.864 177.584 0.105 0.000 1.109 60 A CA 0.116 52.262 52.037 0.182 0.000 0.800 60 A CB 0.215 19.280 19.000 0.108 0.000 1.045 60 A HN 1.076 nan 8.150 nan 0.000 0.489 61 A N 2.019 124.907 122.820 0.113 0.000 1.927 61 A HA -0.202 4.118 4.320 -0.001 0.000 0.220 61 A C 2.371 179.948 177.584 -0.012 0.000 1.185 61 A CA 2.789 54.858 52.037 0.053 0.000 0.639 61 A CB -1.265 17.768 19.000 0.055 0.000 0.820 61 A HN 1.789 nan 8.150 nan 0.000 0.451 62 S N -0.673 115.011 115.700 -0.027 0.000 2.465 62 S HA -0.052 4.417 4.470 -0.001 0.000 0.241 62 S C 1.227 175.704 174.600 -0.205 0.000 1.000 62 S CA 1.465 59.613 58.200 -0.086 0.000 0.964 62 S CB -0.697 62.465 63.200 -0.065 0.000 0.763 62 S HN 1.346 nan 8.310 nan 0.000 0.512 63 V N -3.164 116.594 119.914 -0.261 0.000 3.398 63 V HA 0.446 4.565 4.120 -0.001 0.000 0.298 63 V C 0.249 176.132 176.094 -0.352 0.000 1.496 63 V CA -0.720 61.273 62.300 -0.512 0.000 1.044 63 V CB -0.593 30.666 31.823 -0.941 0.000 0.880 63 V HN 0.284 nan 8.190 nan 0.000 0.443 64 K N 1.421 121.708 120.400 -0.188 0.000 2.448 64 K HA 0.410 4.730 4.320 -0.001 0.000 0.278 64 K C 1.380 177.869 176.600 -0.184 0.000 1.009 64 K CA 1.391 57.572 56.287 -0.177 0.000 0.995 64 K CB 0.316 32.788 32.500 -0.046 0.000 0.917 64 K HN 0.817 nan 8.250 nan 0.000 0.481 65 G N 3.947 112.608 108.800 -0.231 0.000 2.299 65 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.237 65 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.237 65 G C 0.973 175.805 174.900 -0.113 0.000 1.027 65 G CA 0.401 45.412 45.100 -0.148 0.000 0.619 65 G HN 0.707 nan 8.290 nan 0.000 0.513 66 R N -1.052 119.390 120.500 -0.097 0.000 2.167 66 R HA 0.373 4.713 4.340 -0.001 0.000 0.201 66 R C 0.255 176.703 176.300 0.246 0.000 1.024 66 R CA 0.308 56.438 56.100 0.051 0.000 1.053 66 R CB 0.226 30.565 30.300 0.065 0.000 0.987 66 R HN 0.262 nan 8.270 nan 0.000 0.493 67 F N 1.167 120.977 119.950 -0.232 0.000 2.404 67 F HA 0.346 4.873 4.527 -0.001 0.000 0.339 67 F C 0.189 175.808 175.800 -0.303 0.000 1.105 67 F CA -0.918 56.952 58.000 -0.218 0.000 1.087 67 F CB 1.830 40.748 39.000 -0.136 0.000 1.143 67 F HN -0.279 nan 8.300 nan 0.000 0.491 68 T N 5.017 119.575 114.554 0.008 0.000 2.847 68 T HA 0.541 4.891 4.350 -0.001 0.000 0.291 68 T C -0.097 174.718 174.700 0.191 0.000 0.998 68 T CA -0.380 61.761 62.100 0.068 0.000 0.967 68 T CB 0.716 69.588 68.868 0.006 0.000 0.954 68 T HN 0.251 nan 8.240 nan 0.000 0.441 69 I N 3.606 124.418 120.570 0.403 0.000 2.385 69 I HA 0.546 4.716 4.170 -0.001 0.000 0.294 69 I C 0.591 176.869 176.117 0.268 0.000 0.988 69 I CA -0.235 61.265 61.300 0.333 0.000 1.265 69 I CB 1.298 39.489 38.000 0.318 0.000 1.388 69 I HN 0.706 nan 8.210 nan 0.000 0.480 70 S N 6.564 122.443 115.700 0.298 0.000 2.638 70 S HA 0.821 5.290 4.470 -0.001 0.000 0.274 70 S C -0.887 173.912 174.600 0.332 0.000 1.157 70 S CA -1.060 57.300 58.200 0.265 0.000 0.826 70 S CB 2.644 65.984 63.200 0.234 0.000 1.139 70 S HN 0.779 nan 8.310 nan 0.000 0.474 71 R N -0.021 120.648 120.500 0.283 0.000 2.707 71 R HA 0.688 5.027 4.340 -0.001 0.000 0.272 71 R C -2.241 174.231 176.300 0.287 0.000 1.011 71 R CA -0.717 55.549 56.100 0.277 0.000 0.893 71 R CB 1.620 32.035 30.300 0.191 0.000 1.233 71 R HN 0.602 nan 8.270 nan 0.000 0.464 72 D N 1.273 121.843 120.400 0.284 0.000 2.375 72 D HA 0.149 4.788 4.640 -0.001 0.000 0.259 72 D C -0.411 176.016 176.300 0.211 0.000 1.235 72 D CA -0.356 53.786 54.000 0.236 0.000 0.924 72 D CB 1.344 42.309 40.800 0.275 0.000 1.143 72 D HN 0.516 nan 8.370 nan 0.000 0.529 73 D N 0.879 121.430 120.400 0.251 0.000 2.178 73 D HA -0.168 4.471 4.640 -0.001 0.000 0.201 73 D C 2.000 178.378 176.300 0.131 0.000 0.980 73 D CA 1.019 55.200 54.000 0.301 0.000 0.842 73 D CB 0.087 41.021 40.800 0.223 0.000 0.948 73 D HN 0.498 nan 8.370 nan 0.000 0.472 74 S N 0.692 116.439 115.700 0.080 0.000 2.442 74 S HA -0.178 4.292 4.470 -0.001 0.000 0.236 74 S C 1.260 175.852 174.600 -0.015 0.000 1.007 74 S CA 0.795 59.016 58.200 0.034 0.000 0.965 74 S CB -0.318 62.904 63.200 0.037 0.000 0.773 74 S HN 0.446 nan 8.310 nan 0.000 0.504 75 K N 0.020 120.391 120.400 -0.048 0.000 2.826 75 K HA 0.405 4.725 4.320 -0.001 0.000 0.206 75 K C -0.504 175.914 176.600 -0.305 0.000 1.116 75 K CA -0.520 55.695 56.287 -0.120 0.000 1.045 75 K CB -0.577 31.891 32.500 -0.054 0.000 0.758 75 K HN 0.053 nan 8.250 nan 0.000 0.465 76 N N 0.972 119.385 118.700 -0.477 0.000 2.696 76 N HA -0.179 4.561 4.740 -0.001 0.000 0.254 76 N C -1.193 173.507 175.510 -1.350 0.000 0.988 76 N CA 1.561 53.857 53.050 -1.257 0.000 0.775 76 N CB -0.984 36.980 38.487 -0.871 0.000 0.933 76 N HN 0.470 nan 8.380 nan 0.000 0.539 77 T N 0.099 114.164 114.554 -0.815 0.000 2.856 77 T HA 0.617 4.966 4.350 -0.001 0.000 0.283 77 T C -0.265 174.223 174.700 -0.354 0.000 1.008 77 T CA -0.683 61.072 62.100 -0.574 0.000 0.997 77 T CB 2.105 70.650 68.868 -0.538 0.000 0.992 77 T HN 0.162 nan 8.240 nan 0.000 0.454 78 L N 3.192 124.247 121.223 -0.280 0.000 2.346 78 L HA 0.711 5.051 4.340 -0.001 0.000 0.276 78 L C -1.787 175.026 176.870 -0.095 0.000 1.006 78 L CA -0.524 54.292 54.840 -0.041 0.000 0.817 78 L CB 0.901 42.989 42.059 0.047 0.000 1.272 78 L HN 0.593 nan 8.230 nan 0.000 0.421 79 Y N 4.462 124.992 120.300 0.384 0.000 2.562 79 Y HA 0.742 5.292 4.550 -0.001 0.000 0.343 79 Y C -0.864 175.222 175.900 0.310 0.000 1.025 79 Y CA -0.932 57.364 58.100 0.325 0.000 1.082 79 Y CB 1.973 40.520 38.460 0.146 0.000 1.264 79 Y HN 0.510 nan 8.280 nan 0.000 0.478 80 L N 2.692 123.984 121.223 0.115 0.000 2.568 80 L HA 0.453 4.792 4.340 -0.001 0.000 0.262 80 L C -1.163 175.493 176.870 -0.358 0.000 0.980 80 L CA -0.531 54.094 54.840 -0.358 0.000 0.882 80 L CB 1.217 42.493 42.059 -1.304 0.000 1.198 80 L HN 0.668 nan 8.230 nan 0.000 0.425 81 Q N 4.164 123.823 119.800 -0.236 0.000 2.230 81 Q HA 0.866 5.205 4.340 -0.001 0.000 0.248 81 Q C -1.780 173.982 176.000 -0.396 0.000 0.915 81 Q CA 0.034 55.683 55.803 -0.257 0.000 0.900 81 Q CB 1.377 30.026 28.738 -0.147 0.000 1.229 81 Q HN 0.722 nan 8.270 nan 0.000 0.439 82 L N 2.439 123.700 121.223 0.063 0.000 2.643 82 L HA 0.466 4.806 4.340 -0.001 0.000 0.256 82 L C -1.106 175.802 176.870 0.063 0.000 0.931 82 L CA -0.721 54.175 54.840 0.094 0.000 0.895 82 L CB 2.332 44.414 42.059 0.038 0.000 1.430 82 L HN 0.604 nan 8.230 nan 0.000 0.419 83 K N -0.567 119.880 120.400 0.079 0.000 2.281 83 K HA 0.477 4.796 4.320 -0.001 0.000 0.242 83 K C 0.806 177.439 176.600 0.054 0.000 0.971 83 K CA -0.393 55.922 56.287 0.046 0.000 0.834 83 K CB 2.010 34.528 32.500 0.029 0.000 1.181 83 K HN 0.702 nan 8.250 nan 0.000 0.435 84 T N -1.717 112.857 114.554 0.033 0.000 2.803 84 T HA -0.180 4.170 4.350 -0.001 0.000 0.269 84 T C 1.199 175.930 174.700 0.052 0.000 1.052 84 T CA 1.367 63.488 62.100 0.035 0.000 1.136 84 T CB -0.240 68.635 68.868 0.012 0.000 0.864 84 T HN 0.720 nan 8.240 nan 0.000 0.467 85 E N 1.297 121.525 120.200 0.045 0.000 2.516 85 E HA -0.069 4.281 4.350 -0.001 0.000 0.199 85 E C 0.620 177.271 176.600 0.084 0.000 1.069 85 E CA 0.524 56.954 56.400 0.050 0.000 0.876 85 E CB -0.261 29.455 29.700 0.026 0.000 0.843 85 E HN 0.519 nan 8.360 nan 0.000 0.530 86 D N 1.489 121.965 120.400 0.128 0.000 2.339 86 D HA 0.015 4.655 4.640 -0.001 0.000 0.217 86 D C -0.088 176.392 176.300 0.299 0.000 1.050 86 D CA 0.301 54.445 54.000 0.240 0.000 0.856 86 D CB 0.236 41.221 40.800 0.309 0.000 0.922 86 D HN 0.017 nan 8.370 nan 0.000 0.518 87 T N 1.430 116.100 114.554 0.194 0.000 2.853 87 T HA 0.457 4.806 4.350 -0.001 0.000 0.298 87 T C 0.277 175.099 174.700 0.205 0.000 0.978 87 T CA 0.100 62.317 62.100 0.195 0.000 1.152 87 T CB 0.948 69.891 68.868 0.125 0.000 0.914 87 T HN 0.191 nan 8.240 nan 0.000 0.539 88 A N 2.986 125.969 122.820 0.272 0.000 2.343 88 A HA 0.523 4.843 4.320 -0.001 0.000 0.296 88 A C -1.379 176.361 177.584 0.260 0.000 1.020 88 A CA -0.841 51.305 52.037 0.181 0.000 0.579 88 A CB 0.494 19.504 19.000 0.017 0.000 1.441 88 A HN 0.558 nan 8.150 nan 0.000 0.552 89 V N 1.159 121.164 119.914 0.152 0.000 2.383 89 V HA 0.458 4.578 4.120 -0.001 0.000 0.275 89 V C -1.107 175.087 176.094 0.165 0.000 1.036 89 V CA -0.053 62.371 62.300 0.207 0.000 0.889 89 V CB 0.452 32.367 31.823 0.152 0.000 0.985 89 V HN 0.617 nan 8.190 nan 0.000 0.459 90 Y N 2.590 122.997 120.300 0.178 0.000 2.328 90 Y HA 0.553 5.102 4.550 -0.001 0.000 0.337 90 Y C 0.753 176.871 175.900 0.364 0.000 1.008 90 Y CA -0.165 58.088 58.100 0.255 0.000 1.129 90 Y CB 1.796 40.351 38.460 0.159 0.000 1.185 90 Y HN 0.612 nan 8.280 nan 0.000 0.476 91 S N 2.170 118.147 115.700 0.463 0.000 2.542 91 S HA 0.643 5.113 4.470 -0.001 0.000 0.293 91 S C -0.856 173.844 174.600 0.166 0.000 1.089 91 S CA -0.910 57.493 58.200 0.338 0.000 0.961 91 S CB 0.924 64.295 63.200 0.285 0.000 1.062 91 S HN 0.750 nan 8.310 nan 0.000 0.483 92 c N 1.295 119.804 118.600 -0.152 0.000 2.391 92 c HA 0.992 5.562 4.570 -0.001 0.000 0.339 92 c C 0.404 174.307 174.090 -0.313 0.000 1.205 92 c CA -0.714 55.280 56.329 -0.557 0.000 1.937 92 c CB 0.152 42.123 42.510 -0.899 0.000 2.341 92 c HN 0.947 nan 8.230 nan 0.000 0.516 93 T N -0.884 113.448 114.554 -0.370 0.000 2.864 93 T HA 0.821 5.170 4.350 -0.001 0.000 0.299 93 T C -0.443 174.090 174.700 -0.278 0.000 1.166 93 T CA -0.141 61.715 62.100 -0.405 0.000 1.007 93 T CB 1.425 69.843 68.868 -0.750 0.000 1.219 93 T HN 1.248 nan 8.240 nan 0.000 0.506 94 T N -0.762 113.639 114.554 -0.255 0.000 2.918 94 T HA 0.595 4.945 4.350 -0.001 0.000 0.286 94 T C -1.071 173.540 174.700 -0.148 0.000 1.026 94 T CA -0.789 61.222 62.100 -0.148 0.000 1.031 94 T CB 1.273 70.033 68.868 -0.181 0.000 1.046 94 T HN 0.534 nan 8.240 nan 0.000 0.479 95 D N 1.428 121.799 120.400 -0.048 0.000 2.316 95 D HA 0.538 5.177 4.640 -0.001 0.000 0.245 95 D C 0.589 176.840 176.300 -0.082 0.000 1.171 95 D CA 0.229 54.196 54.000 -0.056 0.000 0.856 95 D CB 1.128 41.923 40.800 -0.008 0.000 1.090 95 D HN 0.839 nan 8.370 nan 0.000 0.476 96 G N 0.932 109.673 108.800 -0.097 0.000 2.705 96 G HA2 0.724 4.683 3.960 -0.001 0.000 0.299 96 G HA3 0.724 4.683 3.960 -0.001 0.000 0.299 96 G C -1.018 173.875 174.900 -0.012 0.000 1.315 96 G CA -0.690 44.333 45.100 -0.129 0.000 1.045 96 G HN 0.384 nan 8.290 nan 0.000 0.517 97 F N -2.055 117.829 119.950 -0.109 0.000 2.678 97 F HA 0.676 5.202 4.527 -0.001 0.000 0.308 97 F C -1.656 174.100 175.800 -0.073 0.000 1.118 97 F CA -1.836 56.103 58.000 -0.102 0.000 0.959 97 F CB 1.337 40.260 39.000 -0.129 0.000 1.305 97 F HN 0.298 nan 8.300 nan 0.000 0.443 98 I N 4.418 125.135 120.570 0.245 0.000 2.382 98 I HA 0.300 4.470 4.170 -0.001 0.000 0.286 98 I C -0.026 176.228 176.117 0.228 0.000 1.002 98 I CA -0.388 61.004 61.300 0.152 0.000 1.135 98 I CB 1.717 39.750 38.000 0.054 0.000 1.288 98 I HN 0.979 nan 8.210 nan 0.000 0.448 99 M N 7.062 126.823 119.600 0.267 0.000 2.853 99 M HA 0.261 4.741 4.480 -0.001 0.000 0.274 99 M C -0.032 176.309 176.300 0.068 0.000 1.289 99 M CA -0.296 55.093 55.300 0.149 0.000 1.031 99 M CB -0.088 32.614 32.600 0.170 0.000 1.352 99 M HN 0.429 nan 8.290 nan 0.000 0.485 100 M N 1.506 121.087 119.600 -0.032 0.000 2.620 100 M HA -0.124 4.355 4.480 -0.001 0.000 0.378 100 M C 0.622 176.888 176.300 -0.057 0.000 1.764 100 M CA 0.551 55.739 55.300 -0.186 0.000 1.103 100 M CB -0.225 32.115 32.600 -0.433 0.000 2.145 100 M HN 0.303 nan 8.290 nan 0.000 0.473 101 D N 3.495 123.824 120.400 -0.119 0.000 2.191 101 D HA 0.037 4.676 4.640 -0.001 0.000 0.221 101 D C -0.026 176.305 176.300 0.052 0.000 1.006 101 D CA 0.825 54.806 54.000 -0.032 0.000 0.910 101 D CB 0.432 41.147 40.800 -0.141 0.000 1.031 101 D HN 0.344 nan 8.370 nan 0.000 0.447 102 V N 0.844 120.695 119.914 -0.105 0.000 2.546 102 V HA 0.264 4.384 4.120 -0.001 0.000 0.284 102 V C -0.670 175.429 176.094 0.007 0.000 1.050 102 V CA -0.318 61.972 62.300 -0.016 0.000 0.981 102 V CB 0.918 32.628 31.823 -0.189 0.000 0.990 102 V HN 0.216 nan 8.190 nan 0.000 0.474 103 W N 1.962 123.235 121.300 -0.045 0.000 2.736 103 W HA 0.718 5.377 4.660 -0.001 0.000 0.335 103 W C 0.485 177.003 176.519 -0.001 0.000 1.059 103 W CA -0.627 56.708 57.345 -0.016 0.000 1.226 103 W CB 1.593 31.052 29.460 -0.001 0.000 1.416 103 W HN 0.785 nan 8.180 nan 0.000 0.505 104 G N 1.792 110.725 108.800 0.221 0.000 2.528 104 G HA2 0.221 4.180 3.960 -0.001 0.000 0.289 104 G HA3 0.221 4.180 3.960 -0.001 0.000 0.289 104 G C 0.594 175.604 174.900 0.185 0.000 1.192 104 G CA -0.551 44.643 45.100 0.157 0.000 0.921 104 G HN 0.372 nan 8.290 nan 0.000 0.512 105 K N 0.026 120.510 120.400 0.140 0.000 2.365 105 K HA 0.100 4.420 4.320 -0.001 0.000 0.199 105 K C 1.399 178.088 176.600 0.149 0.000 1.045 105 K CA 0.919 57.281 56.287 0.125 0.000 0.962 105 K CB -0.398 32.158 32.500 0.093 0.000 0.759 105 K HN 1.139 nan 8.250 nan 0.000 0.469 106 G N 0.530 109.436 108.800 0.178 0.000 2.712 106 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.686 106 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.686 106 G C -0.655 174.365 174.900 0.200 0.000 1.321 106 G CA -0.132 45.101 45.100 0.220 0.000 0.813 106 G HN 0.156 nan 8.290 nan 0.000 0.599 107 T N -0.039 114.660 114.554 0.242 0.000 2.893 107 T HA 0.739 5.089 4.350 -0.001 0.000 0.291 107 T C 0.309 175.135 174.700 0.210 0.000 1.028 107 T CA 0.475 62.690 62.100 0.190 0.000 0.995 107 T CB 1.475 70.444 68.868 0.168 0.000 1.051 107 T HN 1.016 nan 8.240 nan 0.000 0.470 108 T N 3.353 118.002 114.554 0.158 0.000 2.806 108 T HA 0.557 4.907 4.350 -0.001 0.000 0.290 108 T C -0.523 174.258 174.700 0.136 0.000 0.966 108 T CA -0.416 61.786 62.100 0.170 0.000 1.060 108 T CB 0.959 69.909 68.868 0.136 0.000 0.927 108 T HN 0.457 nan 8.240 nan 0.000 0.485 109 V N 4.106 124.124 119.914 0.173 0.000 2.407 109 V HA 0.410 4.530 4.120 -0.001 0.000 0.291 109 V C 0.006 176.180 176.094 0.133 0.000 1.018 109 V CA -0.749 61.598 62.300 0.079 0.000 0.842 109 V CB 1.868 33.635 31.823 -0.094 0.000 0.996 109 V HN 0.993 nan 8.190 nan 0.000 0.426 110 T N 4.506 119.125 114.554 0.108 0.000 2.788 110 T HA 0.441 4.790 4.350 -0.001 0.000 0.296 110 T C -0.255 174.500 174.700 0.092 0.000 1.009 110 T CA -0.381 61.798 62.100 0.132 0.000 0.949 110 T CB 1.335 70.318 68.868 0.191 0.000 0.946 110 T HN 0.294 nan 8.240 nan 0.000 0.453 111 V N 3.527 123.488 119.914 0.078 0.000 2.304 111 V HA 0.677 4.796 4.120 -0.001 0.000 0.269 111 V C 0.231 176.340 176.094 0.025 0.000 1.036 111 V CA -0.304 62.023 62.300 0.044 0.000 0.840 111 V CB 0.580 32.434 31.823 0.051 0.000 1.036 111 V HN 0.920 nan 8.190 nan 0.000 0.466 112 S N 2.803 118.502 115.700 -0.002 0.000 2.570 112 S HA 0.440 4.910 4.470 -0.001 0.000 0.270 112 S C 0.764 175.309 174.600 -0.092 0.000 1.149 112 S CA 0.150 58.320 58.200 -0.050 0.000 0.837 112 S CB 2.251 65.410 63.200 -0.068 0.000 1.124 112 S HN 0.780 nan 8.310 nan 0.000 0.465 113 S N 1.510 117.141 115.700 -0.114 0.000 2.548 113 S HA 0.470 4.940 4.470 -0.001 0.000 0.215 113 S C 0.881 175.368 174.600 -0.188 0.000 0.976 113 S CA 0.206 58.335 58.200 -0.117 0.000 0.908 113 S CB -0.243 62.907 63.200 -0.083 0.000 0.781 113 S HN 1.093 nan 8.310 nan 0.000 0.519 114 A N 2.078 124.713 122.820 -0.310 0.000 2.406 114 A HA 0.647 4.967 4.320 -0.001 0.000 0.243 114 A C 0.556 177.779 177.584 -0.602 0.000 1.082 114 A CA 0.053 51.791 52.037 -0.498 0.000 0.786 114 A CB 0.197 18.739 19.000 -0.763 0.000 1.029 114 A HN 0.949 nan 8.150 nan 0.000 0.495 115 S N -0.805 114.612 115.700 -0.473 0.000 2.596 115 S HA 0.571 5.040 4.470 -0.001 0.000 0.270 115 S C -0.379 174.282 174.600 0.101 0.000 1.155 115 S CA -0.394 57.699 58.200 -0.179 0.000 0.827 115 S CB 0.394 63.562 63.200 -0.053 0.000 1.130 115 S HN 0.960 nan 8.310 nan 0.000 0.467 116 T N 2.102 116.840 114.554 0.306 0.000 2.591 116 T HA 0.089 4.439 4.350 -0.001 0.000 0.245 116 T C -0.166 174.701 174.700 0.277 0.000 1.031 116 T CA 0.919 63.238 62.100 0.364 0.000 1.187 116 T CB -0.724 68.282 68.868 0.230 0.000 1.014 116 T HN 0.673 nan 8.240 nan 0.000 0.488 117 K N 2.159 122.771 120.400 0.352 0.000 2.565 117 K HA 0.494 4.813 4.320 -0.001 0.000 0.251 117 K C 0.205 176.918 176.600 0.188 0.000 0.956 117 K CA -0.702 55.721 56.287 0.228 0.000 0.809 117 K CB 1.583 34.181 32.500 0.163 0.000 1.267 117 K HN 0.685 nan 8.250 nan 0.000 0.438 118 G N 3.610 112.499 108.800 0.148 0.000 2.606 118 G HA2 0.328 4.288 3.960 -0.001 0.000 0.252 118 G HA3 0.328 4.288 3.960 -0.001 0.000 0.252 118 G C -2.408 172.476 174.900 -0.025 0.000 1.206 118 G CA -0.875 44.262 45.100 0.063 0.000 0.861 118 G HN 0.444 nan 8.290 nan 0.000 0.561 119 P HA 0.301 nan 4.420 nan 0.000 0.281 119 P C -0.625 176.640 177.300 -0.059 0.000 1.264 119 P CA -0.468 62.616 63.100 -0.026 0.000 0.824 119 P CB 1.724 33.371 31.700 -0.088 0.000 1.092 120 S N 0.135 115.802 115.700 -0.055 0.000 2.462 120 S HA 0.413 4.883 4.470 -0.001 0.000 0.294 120 S C -0.185 174.217 174.600 -0.331 0.000 1.144 120 S CA -0.560 57.515 58.200 -0.208 0.000 1.088 120 S CB 0.686 63.810 63.200 -0.126 0.000 1.009 120 S HN 0.187 nan 8.310 nan 0.000 0.484 121 V N 4.611 124.225 119.914 -0.500 0.000 2.417 121 V HA 0.576 4.696 4.120 -0.001 0.000 0.291 121 V C -1.050 174.675 176.094 -0.615 0.000 1.024 121 V CA -0.563 61.498 62.300 -0.399 0.000 0.861 121 V CB 0.767 32.450 31.823 -0.233 0.000 0.985 121 V HN 0.741 nan 8.190 nan 0.000 0.436 122 F N 5.480 125.440 119.950 0.017 0.000 2.546 122 F HA 0.658 5.184 4.527 -0.001 0.000 0.320 122 F C -2.186 173.637 175.800 0.038 0.000 1.076 122 F CA -2.641 55.373 58.000 0.024 0.000 0.928 122 F CB 2.253 41.268 39.000 0.024 0.000 1.189 122 F HN 0.286 nan 8.300 nan 0.000 0.465 123 P HA 0.253 nan 4.420 nan 0.000 0.279 123 P C -1.088 176.307 177.300 0.159 0.000 1.239 123 P CA -0.143 63.061 63.100 0.174 0.000 0.789 123 P CB 1.424 33.212 31.700 0.147 0.000 0.933 124 L N 2.555 123.865 121.223 0.146 0.000 2.277 124 L HA 0.620 4.959 4.340 -0.001 0.000 0.284 124 L C 0.357 177.271 176.870 0.072 0.000 1.028 124 L CA -0.527 54.371 54.840 0.097 0.000 0.835 124 L CB 1.172 43.284 42.059 0.089 0.000 1.215 124 L HN 0.438 nan 8.230 nan 0.000 0.425 125 A N 5.330 128.180 122.820 0.051 0.000 2.401 125 A HA 0.901 5.221 4.320 -0.001 0.000 0.310 125 A C -2.438 175.154 177.584 0.014 0.000 1.075 125 A CA -1.272 50.785 52.037 0.033 0.000 0.746 125 A CB 1.095 20.122 19.000 0.045 0.000 1.277 125 A HN 0.495 nan 8.150 nan 0.000 0.425 126 P HA 0.074 nan 4.420 nan 0.000 0.266 126 P C 0.929 178.229 177.300 0.000 0.000 1.195 126 P CA -0.231 62.867 63.100 -0.004 0.000 0.768 126 P CB 0.767 32.462 31.700 -0.009 0.000 0.838 127 C N 2.359 121.657 119.300 -0.004 0.000 2.453 127 C HA -0.037 4.423 4.460 -0.001 0.000 0.277 127 C C 1.361 176.351 174.990 -0.001 0.000 1.262 127 C CA 0.987 60.003 59.018 -0.003 0.000 1.718 127 C CB -0.827 26.908 27.740 -0.007 0.000 2.031 127 C HN 0.681 nan 8.230 nan 0.000 0.480 128 S N 0.065 115.763 115.700 -0.002 0.000 2.617 128 S HA 0.376 4.845 4.470 -0.001 0.000 0.283 128 S C -0.309 174.292 174.600 0.001 0.000 1.189 128 S CA -0.462 57.737 58.200 -0.000 0.000 1.036 128 S CB 0.949 64.148 63.200 -0.002 0.000 1.014 128 S HN 0.559 nan 8.310 nan 0.000 0.522 129 R N 1.451 121.953 120.500 0.004 0.000 2.570 129 R HA 0.091 4.430 4.340 -0.001 0.000 0.277 129 R C -0.295 176.007 176.300 0.003 0.000 1.039 129 R CA 0.103 56.206 56.100 0.006 0.000 1.065 129 R CB 0.215 30.519 30.300 0.008 0.000 0.964 129 R HN 0.610 nan 8.270 nan 0.000 0.428 130 S N 2.077 117.779 115.700 0.003 0.000 2.562 130 S HA 0.054 4.523 4.470 -0.001 0.000 0.281 130 S C -0.245 174.357 174.600 0.002 0.000 1.333 130 S CA -0.170 58.030 58.200 -0.001 0.000 1.052 130 S CB 1.265 64.464 63.200 -0.003 0.000 0.884 130 S HN 0.549 nan 8.310 nan 0.000 0.506 131 T N 2.832 117.386 114.554 -0.000 0.000 2.837 131 T HA 0.367 4.717 4.350 -0.001 0.000 0.285 131 T C 0.518 175.219 174.700 0.002 0.000 0.984 131 T CA -0.789 61.312 62.100 0.002 0.000 1.049 131 T CB 0.999 69.867 68.868 0.000 0.000 0.947 131 T HN 0.727 nan 8.240 nan 0.000 0.472 132 S N 2.031 117.734 115.700 0.005 0.000 2.558 132 S HA 0.432 4.901 4.470 -0.001 0.000 0.287 132 S C 0.846 175.448 174.600 0.003 0.000 1.321 132 S CA -0.157 58.046 58.200 0.006 0.000 1.048 132 S CB -0.391 62.813 63.200 0.007 0.000 0.844 132 S HN 1.668 nan 8.310 nan 0.000 0.512 133 G N 0.868 109.670 108.800 0.004 0.000 2.750 133 G HA2 0.425 4.384 3.960 -0.001 0.000 0.686 133 G HA3 0.425 4.384 3.960 -0.001 0.000 0.686 133 G C 0.520 175.419 174.900 -0.002 0.000 1.395 133 G CA -0.112 44.989 45.100 0.002 0.000 0.918 133 G HN 2.699 nan 8.290 nan 0.000 0.594 134 G N -0.114 108.684 108.800 -0.003 0.000 2.681 134 G HA2 0.457 4.416 3.960 -0.001 0.000 0.220 134 G HA3 0.457 4.416 3.960 -0.001 0.000 0.220 134 G C 0.430 175.323 174.900 -0.012 0.000 1.353 134 G CA 0.787 45.883 45.100 -0.007 0.000 0.872 134 G HN 3.036 nan 8.290 nan 0.000 0.557 135 T N -2.244 112.300 114.554 -0.018 0.000 2.930 135 T HA 0.999 5.349 4.350 -0.001 0.000 0.290 135 T C 0.042 174.719 174.700 -0.038 0.000 1.052 135 T CA 0.576 62.657 62.100 -0.031 0.000 1.017 135 T CB 1.984 70.831 68.868 -0.036 0.000 1.137 135 T HN 2.478 nan 8.240 nan 0.000 0.511 136 A N 0.454 123.237 122.820 -0.061 0.000 2.454 136 A HA 0.934 5.254 4.320 -0.001 0.000 0.302 136 A C -0.457 177.063 177.584 -0.106 0.000 1.079 136 A CA -0.895 51.101 52.037 -0.069 0.000 0.731 136 A CB 1.359 20.320 19.000 -0.065 0.000 1.299 136 A HN 1.544 nan 8.150 nan 0.000 0.413 137 A N 0.860 123.626 122.820 -0.091 0.000 2.318 137 A HA 0.780 5.099 4.320 -0.001 0.000 0.324 137 A C -0.696 176.820 177.584 -0.114 0.000 1.170 137 A CA -0.407 51.565 52.037 -0.108 0.000 0.810 137 A CB 0.389 19.354 19.000 -0.059 0.000 1.198 137 A HN 2.002 nan 8.150 nan 0.000 0.484 138 L N -0.007 121.113 121.223 -0.171 0.000 2.415 138 L HA 1.087 5.427 4.340 -0.001 0.000 0.256 138 L C -0.011 176.798 176.870 -0.102 0.000 1.010 138 L CA -0.024 54.745 54.840 -0.118 0.000 0.826 138 L CB 1.612 43.579 42.059 -0.153 0.000 1.405 138 L HN 1.256 nan 8.230 nan 0.000 0.410 139 G N -0.939 107.921 108.800 0.101 0.000 2.494 139 G HA2 0.553 4.513 3.960 -0.001 0.000 0.308 139 G HA3 0.553 4.513 3.960 -0.001 0.000 0.308 139 G C -1.950 173.204 174.900 0.423 0.000 1.263 139 G CA -0.324 44.981 45.100 0.341 0.000 0.840 139 G HN 0.822 nan 8.290 nan 0.000 0.479 140 c N -0.416 118.425 118.600 0.402 0.000 2.498 140 c HA 0.722 5.292 4.570 -0.001 0.000 0.316 140 c C -0.461 173.721 174.090 0.153 0.000 1.209 140 c CA -0.559 55.891 56.329 0.201 0.000 1.518 140 c CB 0.747 43.278 42.510 0.035 0.000 2.147 140 c HN 0.789 nan 8.230 nan 0.000 0.483 141 L N 4.351 125.660 121.223 0.144 0.000 2.265 141 L HA 0.671 5.010 4.340 -0.001 0.000 0.289 141 L C -0.581 176.369 176.870 0.134 0.000 1.033 141 L CA 0.216 55.147 54.840 0.152 0.000 0.814 141 L CB 1.012 43.190 42.059 0.199 0.000 1.203 141 L HN 0.513 nan 8.230 nan 0.000 0.423 142 V N 6.117 126.103 119.914 0.121 0.000 2.304 142 V HA 0.407 4.526 4.120 -0.001 0.000 0.269 142 V C 0.272 176.496 176.094 0.216 0.000 1.036 142 V CA -0.624 61.733 62.300 0.094 0.000 0.840 142 V CB 0.400 32.232 31.823 0.016 0.000 1.036 142 V HN 0.719 nan 8.190 nan 0.000 0.466 143 K N 2.447 122.965 120.400 0.197 0.000 2.123 143 K HA 0.403 4.722 4.320 -0.001 0.000 0.248 143 K C -0.291 176.436 176.600 0.212 0.000 0.969 143 K CA -0.829 55.593 56.287 0.224 0.000 0.882 143 K CB 0.832 33.484 32.500 0.254 0.000 1.080 143 K HN 0.644 nan 8.250 nan 0.000 0.441 144 D N 1.649 122.139 120.400 0.149 0.000 2.886 144 D HA -0.224 4.415 4.640 -0.001 0.000 0.221 144 D C -0.868 175.513 176.300 0.135 0.000 1.227 144 D CA 1.200 55.256 54.000 0.094 0.000 0.746 144 D CB -1.471 39.380 40.800 0.085 0.000 0.935 144 D HN 0.442 nan 8.370 nan 0.000 0.399 145 Y N -1.421 118.913 120.300 0.056 0.000 2.562 145 Y HA 0.802 5.351 4.550 -0.001 0.000 0.343 145 Y C -0.904 175.118 175.900 0.204 0.000 1.025 145 Y CA -1.923 56.145 58.100 -0.053 0.000 1.082 145 Y CB 1.641 39.880 38.460 -0.369 0.000 1.264 145 Y HN -0.014 nan 8.280 nan 0.000 0.478 146 F N 3.631 123.686 119.950 0.175 0.000 2.639 146 F HA 0.627 5.154 4.527 -0.001 0.000 0.320 146 F C -3.150 172.873 175.800 0.372 0.000 1.128 146 F CA -1.959 56.200 58.000 0.265 0.000 1.037 146 F CB 2.267 41.371 39.000 0.175 0.000 1.288 146 F HN 0.469 nan 8.300 nan 0.000 0.463 147 P HA 0.293 nan 4.420 nan 0.000 0.325 147 P C -0.975 176.223 177.300 -0.170 0.000 1.298 147 P CA -0.293 62.328 63.100 -0.798 0.000 0.771 147 P CB 1.409 32.479 31.700 -1.051 0.000 1.389 148 E N 0.183 120.133 120.200 -0.417 0.000 2.392 148 E HA 0.221 4.571 4.350 -0.001 0.000 0.259 148 E C -1.704 174.833 176.600 -0.105 0.000 1.108 148 E CA -0.818 55.457 56.400 -0.208 0.000 0.916 148 E CB -0.239 29.221 29.700 -0.400 0.000 0.989 148 E HN 0.443 nan 8.360 nan 0.000 0.432 149 P HA 0.408 nan 4.420 nan 0.000 0.290 149 P C -1.013 176.290 177.300 0.006 0.000 1.302 149 P CA -0.647 62.447 63.100 -0.010 0.000 0.893 149 P CB 1.536 33.212 31.700 -0.041 0.000 1.272 150 V N 0.078 119.938 119.914 -0.089 0.000 2.735 150 V HA 0.518 4.637 4.120 -0.001 0.000 0.310 150 V C 0.105 176.124 176.094 -0.125 0.000 1.061 150 V CA -0.315 61.861 62.300 -0.208 0.000 0.913 150 V CB 2.124 33.556 31.823 -0.652 0.000 1.005 150 V HN 0.893 nan 8.190 nan 0.000 0.428 151 T N 1.686 116.177 114.554 -0.105 0.000 2.885 151 T HA 0.854 5.203 4.350 -0.001 0.000 0.285 151 T C -0.967 173.680 174.700 -0.087 0.000 1.019 151 T CA -0.731 61.328 62.100 -0.069 0.000 1.010 151 T CB 1.801 70.638 68.868 -0.052 0.000 1.022 151 T HN 0.376 nan 8.240 nan 0.000 0.466 152 V N 2.556 122.435 119.914 -0.059 0.000 2.577 152 V HA 0.759 4.879 4.120 -0.001 0.000 0.303 152 V C -0.084 175.970 176.094 -0.067 0.000 1.042 152 V CA -0.779 61.459 62.300 -0.104 0.000 0.872 152 V CB 1.749 33.529 31.823 -0.072 0.000 0.998 152 V HN 1.304 nan 8.190 nan 0.000 0.423 153 S N 2.578 118.187 115.700 -0.151 0.000 2.634 153 S HA 0.841 5.311 4.470 -0.001 0.000 0.296 153 S C -1.717 172.772 174.600 -0.185 0.000 1.104 153 S CA -0.795 57.380 58.200 -0.040 0.000 0.920 153 S CB 1.964 65.157 63.200 -0.011 0.000 1.111 153 S HN 0.526 nan 8.310 nan 0.000 0.493 154 W N 0.844 122.171 121.300 0.045 0.000 2.656 154 W HA 0.539 5.199 4.660 -0.001 0.000 0.327 154 W C -0.165 176.389 176.519 0.058 0.000 1.041 154 W CA -0.264 57.120 57.345 0.066 0.000 1.229 154 W CB 0.889 30.406 29.460 0.096 0.000 1.397 154 W HN 0.828 nan 8.180 nan 0.000 0.479 155 N N 1.982 120.827 118.700 0.241 0.000 2.714 155 N HA -0.242 4.498 4.740 -0.001 0.000 0.252 155 N C 0.167 175.728 175.510 0.084 0.000 1.014 155 N CA 1.678 54.813 53.050 0.142 0.000 0.735 155 N CB -1.625 36.953 38.487 0.153 0.000 0.924 155 N HN 0.543 nan 8.380 nan 0.000 0.540 156 S N -2.958 112.769 115.700 0.045 0.000 3.521 156 S HA -0.157 4.313 4.470 -0.001 0.000 0.328 156 S C 1.375 175.998 174.600 0.039 0.000 1.165 156 S CA 1.778 59.992 58.200 0.023 0.000 0.941 156 S CB -1.552 61.656 63.200 0.013 0.000 0.951 156 S HN 1.647 nan 8.310 nan 0.000 0.539 157 G N -0.387 108.455 108.800 0.070 0.000 2.195 157 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.246 157 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.246 157 G C 0.849 175.796 174.900 0.078 0.000 0.984 157 G CA 0.872 46.016 45.100 0.073 0.000 0.633 157 G HN 1.717 nan 8.290 nan 0.000 0.525 158 A N -0.902 121.966 122.820 0.080 0.000 2.066 158 A HA 0.569 4.889 4.320 -0.001 0.000 0.218 158 A C 1.123 178.760 177.584 0.088 0.000 1.157 158 A CA 1.651 53.729 52.037 0.068 0.000 0.670 158 A CB 0.065 19.096 19.000 0.053 0.000 0.804 158 A HN 1.294 nan 8.150 nan 0.000 0.453 159 L N 0.628 121.933 121.223 0.137 0.000 2.298 159 L HA 0.507 4.847 4.340 -0.001 0.000 0.284 159 L C 0.807 177.760 176.870 0.139 0.000 1.013 159 L CA 0.829 55.757 54.840 0.147 0.000 0.824 159 L CB 1.576 43.767 42.059 0.220 0.000 1.221 159 L HN 0.257 nan 8.230 nan 0.000 0.418 160 T N -1.404 113.199 114.554 0.081 0.000 2.980 160 T HA 0.151 4.501 4.350 -0.001 0.000 0.252 160 T C 0.621 175.334 174.700 0.022 0.000 0.962 160 T CA 0.466 62.605 62.100 0.064 0.000 0.932 160 T CB -0.205 68.694 68.868 0.053 0.000 1.188 160 T HN 0.585 nan 8.240 nan 0.000 0.500 161 S N 1.160 116.867 115.700 0.010 0.000 2.531 161 S HA 0.497 4.966 4.470 -0.001 0.000 0.279 161 S C 1.550 176.127 174.600 -0.040 0.000 1.305 161 S CA 0.272 58.465 58.200 -0.012 0.000 1.058 161 S CB 0.267 63.463 63.200 -0.006 0.000 0.899 161 S HN 1.594 nan 8.310 nan 0.000 0.493 162 G N 1.439 110.208 108.800 -0.051 0.000 2.162 162 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 162 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 162 G C 0.000 174.844 174.900 -0.094 0.000 0.976 162 G CA 0.043 45.098 45.100 -0.074 0.000 0.655 162 G HN 1.168 nan 8.290 nan 0.000 0.533 163 V N 0.856 120.728 119.914 -0.069 0.000 2.432 163 V HA 0.556 4.676 4.120 -0.001 0.000 0.275 163 V C 0.244 176.385 176.094 0.078 0.000 1.043 163 V CA -0.334 61.937 62.300 -0.049 0.000 0.925 163 V CB 1.562 33.391 31.823 0.010 0.000 0.985 163 V HN 0.429 nan 8.190 nan 0.000 0.466 164 H N 2.753 121.824 119.070 0.003 0.000 3.013 164 H HA 0.425 4.981 4.556 -0.001 0.000 0.326 164 H C -0.833 174.555 175.328 0.100 0.000 0.973 164 H CA -0.516 55.518 56.048 -0.023 0.000 1.369 164 H CB 1.300 31.012 29.762 -0.083 0.000 1.598 164 H HN 0.643 nan 8.280 nan 0.000 0.518 165 T N 6.000 120.699 114.554 0.242 0.000 2.749 165 T HA 0.219 4.569 4.350 -0.001 0.000 0.287 165 T C -0.483 174.260 174.700 0.072 0.000 0.970 165 T CA -0.385 61.848 62.100 0.220 0.000 0.980 165 T CB 0.106 69.098 68.868 0.206 0.000 0.924 165 T HN 0.240 nan 8.240 nan 0.000 0.456 166 F N 3.529 123.454 119.950 -0.041 0.000 2.379 166 F HA 0.433 4.959 4.527 -0.001 0.000 0.332 166 F C -1.750 174.076 175.800 0.044 0.000 1.096 166 F CA -2.560 55.412 58.000 -0.048 0.000 1.105 166 F CB 0.030 38.966 39.000 -0.107 0.000 1.189 166 F HN 0.331 nan 8.300 nan 0.000 0.515 167 P HA 0.165 nan 4.420 nan 0.000 0.266 167 P C -0.867 176.556 177.300 0.206 0.000 1.195 167 P CA -0.162 63.043 63.100 0.175 0.000 0.768 167 P CB 0.490 32.274 31.700 0.140 0.000 0.838 168 A N 2.888 125.834 122.820 0.210 0.000 2.386 168 A HA 0.312 4.632 4.320 -0.001 0.000 0.248 168 A C -0.058 177.656 177.584 0.217 0.000 1.082 168 A CA -0.257 51.927 52.037 0.245 0.000 0.789 168 A CB 0.224 19.417 19.000 0.321 0.000 1.025 168 A HN 0.445 nan 8.150 nan 0.000 0.490 169 V N 2.826 122.842 119.914 0.169 0.000 2.532 169 V HA 0.529 4.649 4.120 -0.001 0.000 0.295 169 V C -0.593 175.522 176.094 0.034 0.000 1.041 169 V CA -0.738 61.620 62.300 0.097 0.000 0.926 169 V CB 1.374 33.228 31.823 0.053 0.000 0.992 169 V HN 0.893 nan 8.190 nan 0.000 0.457 170 L N 6.696 127.890 121.223 -0.048 0.000 2.264 170 L HA 0.517 4.857 4.340 -0.001 0.000 0.289 170 L C 0.037 176.791 176.870 -0.194 0.000 1.044 170 L CA 0.368 55.041 54.840 -0.279 0.000 0.807 170 L CB 1.298 43.190 42.059 -0.278 0.000 1.192 170 L HN 0.782 nan 8.230 nan 0.000 0.425 171 Q N 1.920 121.583 119.800 -0.228 0.000 2.260 171 Q HA 0.278 4.618 4.340 -0.001 0.000 0.238 171 Q C 1.145 177.069 176.000 -0.126 0.000 0.948 171 Q CA 0.197 55.920 55.803 -0.134 0.000 0.895 171 Q CB 1.216 29.889 28.738 -0.109 0.000 1.218 171 Q HN 0.835 nan 8.270 nan 0.000 0.470 172 S N -0.589 115.063 115.700 -0.080 0.000 2.474 172 S HA -0.162 4.308 4.470 -0.001 0.000 0.235 172 S C 1.683 176.241 174.600 -0.070 0.000 0.997 172 S CA 1.138 59.300 58.200 -0.064 0.000 0.949 172 S CB -0.274 62.901 63.200 -0.042 0.000 0.766 172 S HN 0.662 nan 8.310 nan 0.000 0.517 173 S N 0.571 116.223 115.700 -0.081 0.000 2.522 173 S HA 0.395 4.864 4.470 -0.001 0.000 0.227 173 S C 1.701 176.233 174.600 -0.114 0.000 0.986 173 S CA 0.541 58.690 58.200 -0.084 0.000 0.929 173 S CB -0.605 62.552 63.200 -0.071 0.000 0.769 173 S HN 1.356 nan 8.310 nan 0.000 0.529 174 G N 0.487 109.209 108.800 -0.129 0.000 2.194 174 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.236 174 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.236 174 G C -0.097 174.753 174.900 -0.083 0.000 0.987 174 G CA 0.085 45.110 45.100 -0.125 0.000 0.635 174 G HN 0.514 nan 8.290 nan 0.000 0.520 175 L N 0.323 121.472 121.223 -0.123 0.000 2.343 175 L HA 0.711 5.050 4.340 -0.001 0.000 0.275 175 L C 0.438 177.139 176.870 -0.282 0.000 1.056 175 L CA -1.361 53.445 54.840 -0.055 0.000 0.804 175 L CB 0.790 42.836 42.059 -0.022 0.000 1.203 175 L HN 0.081 nan 8.230 nan 0.000 0.440 176 Y N -0.041 120.042 120.300 -0.363 0.000 2.488 176 Y HA 0.576 5.125 4.550 -0.001 0.000 0.325 176 Y C 0.291 175.870 175.900 -0.535 0.000 1.204 176 Y CA -0.676 57.120 58.100 -0.507 0.000 1.229 176 Y CB 1.889 39.903 38.460 -0.743 0.000 1.274 176 Y HN 0.444 nan 8.280 nan 0.000 0.493 177 S N 1.394 117.095 115.700 0.001 0.000 2.537 177 S HA 0.783 5.253 4.470 -0.001 0.000 0.270 177 S C -1.708 173.049 174.600 0.262 0.000 1.142 177 S CA -0.766 57.551 58.200 0.196 0.000 0.870 177 S CB 1.812 65.084 63.200 0.119 0.000 1.112 177 S HN 0.553 nan 8.310 nan 0.000 0.466 178 L N -0.838 120.567 121.223 0.302 0.000 2.502 178 L HA 1.006 5.345 4.340 -0.001 0.000 0.253 178 L C -0.816 176.153 176.870 0.164 0.000 1.070 178 L CA -0.551 54.425 54.840 0.227 0.000 0.871 178 L CB 1.360 43.580 42.059 0.267 0.000 1.487 178 L HN 0.489 nan 8.230 nan 0.000 0.408 179 S N -0.245 115.541 115.700 0.143 0.000 2.549 179 S HA 0.808 5.277 4.470 -0.001 0.000 0.280 179 S C -1.125 173.610 174.600 0.225 0.000 1.109 179 S CA -0.615 57.656 58.200 0.118 0.000 0.905 179 S CB 1.695 64.880 63.200 -0.025 0.000 1.081 179 S HN 0.869 nan 8.310 nan 0.000 0.477 180 S N 1.869 117.732 115.700 0.271 0.000 2.561 180 S HA 0.751 5.220 4.470 -0.001 0.000 0.303 180 S C -0.755 174.106 174.600 0.436 0.000 1.110 180 S CA -0.588 57.856 58.200 0.408 0.000 1.034 180 S CB 0.458 63.941 63.200 0.471 0.000 1.010 180 S HN 0.825 nan 8.310 nan 0.000 0.482 181 V N 2.541 122.631 119.914 0.292 0.000 2.914 181 V HA 0.980 5.100 4.120 -0.001 0.000 0.314 181 V C -0.610 175.401 176.094 -0.139 0.000 1.084 181 V CA -0.760 61.585 62.300 0.074 0.000 0.963 181 V CB 1.495 33.361 31.823 0.071 0.000 1.025 181 V HN 0.733 nan 8.190 nan 0.000 0.432 182 V N 2.981 122.652 119.914 -0.405 0.000 2.709 182 V HA 0.832 4.952 4.120 -0.001 0.000 0.308 182 V C 0.021 175.905 176.094 -0.350 0.000 1.062 182 V CA 0.563 62.574 62.300 -0.482 0.000 0.901 182 V CB 2.368 33.638 31.823 -0.921 0.000 1.003 182 V HN 1.504 nan 8.190 nan 0.000 0.425 183 T N 4.323 118.740 114.554 -0.228 0.000 2.795 183 T HA 0.791 5.140 4.350 -0.001 0.000 0.282 183 T C -0.424 174.162 174.700 -0.191 0.000 0.980 183 T CA -0.045 61.950 62.100 -0.174 0.000 1.012 183 T CB 1.225 70.040 68.868 -0.087 0.000 0.936 183 T HN 1.703 nan 8.240 nan 0.000 0.457 184 V N -0.167 119.629 119.914 -0.198 0.000 3.130 184 V HA 0.813 4.932 4.120 -0.001 0.000 0.310 184 V C -3.244 172.803 176.094 -0.077 0.000 1.158 184 V CA -3.303 58.908 62.300 -0.148 0.000 1.029 184 V CB 1.579 33.250 31.823 -0.253 0.000 1.057 184 V HN 0.653 nan 8.190 nan 0.000 0.436 185 P HA 0.181 nan 4.420 nan 0.000 0.266 185 P C 1.059 178.359 177.300 0.000 0.000 1.215 185 P CA 0.651 63.748 63.100 -0.005 0.000 0.763 185 P CB 0.945 32.654 31.700 0.016 0.000 0.806 186 S N 1.365 117.060 115.700 -0.009 0.000 2.383 186 S HA -0.151 4.319 4.470 -0.001 0.000 0.229 186 S C 1.274 175.884 174.600 0.016 0.000 1.030 186 S CA 1.180 59.378 58.200 -0.003 0.000 1.002 186 S CB -0.931 62.265 63.200 -0.007 0.000 0.829 186 S HN 0.328 nan 8.310 nan 0.000 0.467 187 S N 1.647 117.357 115.700 0.017 0.000 2.930 187 S HA 0.328 4.797 4.470 -0.001 0.000 0.257 187 S C 0.987 175.608 174.600 0.034 0.000 1.208 187 S CA 0.271 58.485 58.200 0.022 0.000 1.233 187 S CB -0.287 62.923 63.200 0.016 0.000 0.900 187 S HN 0.790 nan 8.310 nan 0.000 0.472 188 S N -0.289 115.443 115.700 0.053 0.000 2.820 188 S HA 0.279 4.749 4.470 -0.001 0.000 0.265 188 S C 0.059 174.729 174.600 0.116 0.000 1.043 188 S CA -0.450 57.796 58.200 0.078 0.000 1.245 188 S CB -0.139 63.120 63.200 0.100 0.000 1.187 188 S HN 0.339 nan 8.310 nan 0.000 0.673 189 L N 2.315 123.600 121.223 0.104 0.000 2.410 189 L HA 0.519 4.859 4.340 -0.001 0.000 0.273 189 L C 1.613 178.539 176.870 0.093 0.000 1.152 189 L CA 0.952 55.869 54.840 0.128 0.000 0.855 189 L CB 0.489 42.598 42.059 0.083 0.000 1.129 189 L HN 0.591 nan 8.230 nan 0.000 0.463 190 G N 1.573 110.433 108.800 0.100 0.000 2.225 190 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.254 190 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.254 190 G C 0.832 175.752 174.900 0.033 0.000 0.988 190 G CA 0.638 45.774 45.100 0.059 0.000 0.625 190 G HN 0.709 nan 8.290 nan 0.000 0.527 191 T N -2.240 112.333 114.554 0.032 0.000 3.060 191 T HA 0.487 4.837 4.350 -0.001 0.000 0.249 191 T C 0.658 175.341 174.700 -0.028 0.000 1.079 191 T CA 1.366 63.470 62.100 0.008 0.000 1.013 191 T CB 0.287 69.165 68.868 0.016 0.000 0.975 191 T HN 1.448 nan 8.240 nan 0.000 0.518 192 Q N 0.467 120.228 119.800 -0.065 0.000 2.630 192 Q HA 0.545 4.884 4.340 -0.001 0.000 0.295 192 Q C -1.333 174.501 176.000 -0.277 0.000 0.944 192 Q CA -1.033 54.667 55.803 -0.171 0.000 0.766 192 Q CB 1.233 29.834 28.738 -0.229 0.000 1.471 192 Q HN 0.200 nan 8.270 nan 0.000 0.416 193 T N -1.126 113.232 114.554 -0.328 0.000 2.945 193 T HA 0.677 5.026 4.350 -0.001 0.000 0.286 193 T C -1.107 173.308 174.700 -0.475 0.000 1.025 193 T CA -0.449 61.488 62.100 -0.271 0.000 1.039 193 T CB 0.782 69.600 68.868 -0.085 0.000 1.068 193 T HN 0.464 nan 8.240 nan 0.000 0.497 194 Y N 0.136 120.517 120.300 0.135 0.000 2.326 194 Y HA 0.532 5.081 4.550 -0.001 0.000 0.329 194 Y C 0.155 176.241 175.900 0.310 0.000 0.973 194 Y CA -0.798 57.449 58.100 0.245 0.000 1.162 194 Y CB 2.301 40.885 38.460 0.207 0.000 1.147 194 Y HN 0.779 nan 8.280 nan 0.000 0.456 195 T N 2.857 117.655 114.554 0.408 0.000 2.840 195 T HA 0.383 4.733 4.350 -0.001 0.000 0.287 195 T C -0.547 174.082 174.700 -0.117 0.000 0.991 195 T CA -0.711 61.477 62.100 0.148 0.000 0.964 195 T CB 0.246 69.143 68.868 0.049 0.000 0.954 195 T HN 0.754 nan 8.240 nan 0.000 0.438 196 c N 3.127 121.392 118.600 -0.559 0.000 2.369 196 c HA 0.673 5.243 4.570 -0.001 0.000 0.358 196 c C 0.093 173.861 174.090 -0.536 0.000 1.274 196 c CA -1.186 54.467 56.329 -1.127 0.000 1.935 196 c CB -1.170 40.426 42.510 -1.524 0.000 2.431 196 c HN 0.870 nan 8.230 nan 0.000 0.545 197 N N 2.054 120.484 118.700 -0.450 0.000 2.501 197 N HA 0.519 5.258 4.740 -0.001 0.000 0.245 197 N C -0.938 174.429 175.510 -0.238 0.000 0.974 197 N CA -0.431 52.467 53.050 -0.253 0.000 0.941 197 N CB 1.585 39.974 38.487 -0.162 0.000 1.122 197 N HN 0.642 nan 8.380 nan 0.000 0.507 198 V N 2.252 122.042 119.914 -0.206 0.000 2.394 198 V HA 0.360 4.479 4.120 -0.001 0.000 0.282 198 V C -0.131 175.888 176.094 -0.125 0.000 1.031 198 V CA -0.734 61.459 62.300 -0.178 0.000 0.881 198 V CB 1.125 32.836 31.823 -0.186 0.000 0.982 198 V HN 0.701 nan 8.190 nan 0.000 0.451 199 N N 3.204 121.840 118.700 -0.108 0.000 2.399 199 N HA 0.261 5.000 4.740 -0.001 0.000 0.280 199 N C -1.135 174.352 175.510 -0.037 0.000 1.008 199 N CA -0.426 52.583 53.050 -0.068 0.000 0.894 199 N CB 1.474 39.920 38.487 -0.067 0.000 1.273 199 N HN 0.892 nan 8.380 nan 0.000 0.486 200 H N 3.501 122.494 119.070 -0.128 0.000 2.632 200 H HA 0.124 4.679 4.556 -0.001 0.000 0.258 200 H C 0.421 175.707 175.328 -0.070 0.000 1.278 200 H CA -0.414 55.559 56.048 -0.127 0.000 1.352 200 H CB 1.083 30.773 29.762 -0.121 0.000 1.418 200 H HN 0.472 nan 8.280 nan 0.000 0.513 201 K N 4.087 124.332 120.400 -0.258 0.000 2.074 201 K HA -0.056 4.263 4.320 -0.001 0.000 0.209 201 K C -1.110 175.305 176.600 -0.309 0.000 1.048 201 K CA 1.245 57.395 56.287 -0.228 0.000 0.926 201 K CB -0.795 31.612 32.500 -0.155 0.000 0.713 201 K HN 0.466 nan 8.250 nan 0.000 0.444 202 P HA -0.146 nan 4.420 nan 0.000 0.216 202 P C 0.713 177.876 177.300 -0.228 0.000 1.150 202 P CA 1.841 64.720 63.100 -0.369 0.000 0.843 202 P CB -0.007 31.442 31.700 -0.419 0.000 0.787 203 S N -3.278 112.261 115.700 -0.269 0.000 2.554 203 S HA 0.160 4.630 4.470 -0.001 0.000 0.226 203 S C 0.373 174.982 174.600 0.016 0.000 0.980 203 S CA -0.391 57.826 58.200 0.028 0.000 0.939 203 S CB -1.251 62.115 63.200 0.277 0.000 0.832 203 S HN 0.035 nan 8.310 nan 0.000 0.486 204 N N 1.234 119.900 118.700 -0.057 0.000 2.705 204 N HA -0.129 4.611 4.740 -0.001 0.000 0.255 204 N C -1.125 174.388 175.510 0.005 0.000 1.008 204 N CA 1.133 54.163 53.050 -0.032 0.000 0.742 204 N CB -1.352 37.121 38.487 -0.023 0.000 0.906 204 N HN 0.452 nan 8.380 nan 0.000 0.541 205 T N 0.740 115.314 114.554 0.033 0.000 2.807 205 T HA 0.485 4.835 4.350 -0.001 0.000 0.279 205 T C -0.023 174.683 174.700 0.010 0.000 0.993 205 T CA -0.614 61.511 62.100 0.040 0.000 0.970 205 T CB 1.895 70.816 68.868 0.088 0.000 0.950 205 T HN 0.035 nan 8.240 nan 0.000 0.441 206 K N 1.990 122.380 120.400 -0.017 0.000 2.378 206 K HA 0.745 5.064 4.320 -0.001 0.000 0.252 206 K C -1.433 175.134 176.600 -0.056 0.000 0.931 206 K CA -0.861 55.401 56.287 -0.041 0.000 0.794 206 K CB 2.549 35.024 32.500 -0.041 0.000 1.181 206 K HN 0.288 nan 8.250 nan 0.000 0.425 207 V N 2.230 122.095 119.914 -0.082 0.000 2.686 207 V HA 0.299 4.418 4.120 -0.001 0.000 0.306 207 V C -1.183 174.841 176.094 -0.117 0.000 1.065 207 V CA -0.967 61.275 62.300 -0.097 0.000 0.894 207 V CB 2.126 33.879 31.823 -0.117 0.000 1.004 207 V HN 0.726 nan 8.190 nan 0.000 0.424 208 D N 3.603 123.943 120.400 -0.100 0.000 2.408 208 D HA 0.505 5.144 4.640 -0.001 0.000 0.243 208 D C -0.584 175.661 176.300 -0.091 0.000 1.075 208 D CA -0.522 53.415 54.000 -0.105 0.000 0.832 208 D CB 2.560 43.315 40.800 -0.074 0.000 1.162 208 D HN 0.458 nan 8.370 nan 0.000 0.515 209 K N 1.995 122.330 120.400 -0.109 0.000 2.545 209 K HA 0.269 4.588 4.320 -0.001 0.000 0.252 209 K C -0.673 175.917 176.600 -0.018 0.000 0.948 209 K CA -0.711 55.537 56.287 -0.066 0.000 0.827 209 K CB 1.487 33.937 32.500 -0.083 0.000 1.128 209 K HN 0.201 nan 8.250 nan 0.000 0.429 210 R N 2.925 123.441 120.500 0.027 0.000 2.490 210 R HA 0.369 4.708 4.340 -0.001 0.000 0.280 210 R C -1.021 175.356 176.300 0.128 0.000 1.077 210 R CA -0.401 55.751 56.100 0.088 0.000 1.065 210 R CB 0.720 31.062 30.300 0.070 0.000 1.003 210 R HN 0.407 nan 8.270 nan 0.000 0.470 211 V N 5.053 125.095 119.914 0.214 0.000 2.326 211 V HA 0.242 4.362 4.120 -0.001 0.000 0.281 211 V C -0.568 175.648 176.094 0.203 0.000 1.015 211 V CA -0.647 61.781 62.300 0.214 0.000 0.823 211 V CB 1.323 33.322 31.823 0.293 0.000 1.009 211 V HN 0.770 nan 8.190 nan 0.000 0.436 212 E N 4.474 124.760 120.200 0.143 0.000 2.156 212 E HA 0.552 4.902 4.350 -0.001 0.000 0.279 212 E C -1.082 175.577 176.600 0.098 0.000 0.965 212 E CA -0.703 55.772 56.400 0.125 0.000 0.789 212 E CB 2.795 32.550 29.700 0.093 0.000 1.098 212 E HN 0.325 nan 8.360 nan 0.000 0.397 213 L N 2.321 123.601 121.223 0.094 0.000 2.334 213 L HA 0.288 4.627 4.340 -0.001 0.000 0.270 213 L C 0.480 177.383 176.870 0.054 0.000 1.018 213 L CA -0.667 54.210 54.840 0.061 0.000 0.811 213 L CB 0.785 42.869 42.059 0.042 0.000 1.271 213 L HN 0.149 nan 8.230 nan 0.000 0.443 214 K N 0.868 121.292 120.400 0.039 0.000 2.382 214 K HA 0.170 4.490 4.320 -0.001 0.000 0.275 214 K C -0.509 176.111 176.600 0.033 0.000 1.009 214 K CA -0.025 56.282 56.287 0.033 0.000 0.970 214 K CB 0.482 32.996 32.500 0.025 0.000 0.934 214 K HN 0.589 nan 8.250 nan 0.000 0.479 215 T N 5.630 120.203 114.554 0.033 0.000 2.870 215 T HA 0.148 4.498 4.350 -0.001 0.000 0.300 215 T C -2.222 172.491 174.700 0.023 0.000 0.989 215 T CA -1.069 61.049 62.100 0.031 0.000 1.139 215 T CB 0.581 69.467 68.868 0.030 0.000 0.920 215 T HN 0.268 nan 8.240 nan 0.000 0.537 216 P HA 0.068 nan 4.420 nan 0.000 0.264 216 P C 0.267 177.575 177.300 0.013 0.000 1.183 216 P CA 0.093 63.202 63.100 0.015 0.000 0.763 216 P CB 0.243 31.951 31.700 0.014 0.000 0.807 217 T N 0.000 114.560 114.554 0.011 0.000 3.816 217 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 217 T CA 0.000 62.106 62.100 0.010 0.000 1.349 217 T CB 0.000 68.873 68.868 0.008 0.000 0.612 217 T HN 0.000 nan 8.240 nan 0.000 0.658