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 1mj8_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQPGAEL VKPGASVKLS cKASGYTFTS NWINWVKQRP GQGLEWIGNI DATA SEQUENCE PGSGYTNYNE RFKSKATLTV DTSSSTAYMQ LTSDDSAVYY cARKHYFYVV DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLAPVCXXX XXXXSSVTLG cLVKGYFPEP DATA SEQUENCE VTLXXTWXXX NSGSLSSGXV HTFPAVLQSX XDLYTLSSSV TVTSSXTWPX DATA SEQUENCE SQSITXcNVA HPASSTKVDK KIXXEPRGPT 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.035 176.094 -0.098 0.000 1.182 2 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 2 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 3 Q N 0.201 119.925 119.800 -0.126 0.000 2.259 3 Q HA 0.371 4.694 4.340 -0.028 0.000 0.201 3 Q C 0.146 176.068 176.000 -0.130 0.000 0.938 3 Q CA 0.973 56.645 55.803 -0.218 0.000 0.872 3 Q CB 0.953 29.406 28.738 -0.476 0.000 0.971 3 Q HN 0.510 nan 8.270 nan 0.000 0.494 4 L N 1.924 123.110 121.223 -0.061 0.000 2.404 4 L HA 0.337 4.660 4.340 -0.028 0.000 0.272 4 L C -0.641 176.211 176.870 -0.029 0.000 0.980 4 L CA -0.547 54.264 54.840 -0.049 0.000 0.836 4 L CB 1.985 44.027 42.059 -0.029 0.000 1.238 4 L HN -0.166 nan 8.230 nan 0.000 0.408 5 Q N 3.880 123.649 119.800 -0.051 0.000 2.325 5 Q HA 0.487 4.810 4.340 -0.028 0.000 0.262 5 Q C -1.064 174.922 176.000 -0.023 0.000 0.968 5 Q CA -0.253 55.531 55.803 -0.032 0.000 0.877 5 Q CB 2.716 31.426 28.738 -0.046 0.000 1.253 5 Q HN 0.569 nan 8.270 nan 0.000 0.448 6 Q N 2.599 122.404 119.800 0.009 0.000 2.394 6 Q HA 0.539 4.862 4.340 -0.028 0.000 0.273 6 Q C -2.279 173.739 176.000 0.031 0.000 1.089 6 Q CA -1.984 53.839 55.803 0.033 0.000 0.812 6 Q CB 2.378 31.155 28.738 0.063 0.000 1.353 6 Q HN 0.352 nan 8.270 nan 0.000 0.438 7 P HA 0.001 nan 4.420 nan 0.000 0.272 7 P C 0.208 177.517 177.300 0.014 0.000 1.223 7 P CA 0.047 63.159 63.100 0.020 0.000 0.784 7 P CB 0.842 32.557 31.700 0.025 0.000 0.923 8 G N 1.232 110.028 108.800 -0.007 0.000 2.408 8 G HA2 0.170 4.113 3.960 -0.028 0.000 0.217 8 G HA3 0.170 4.113 3.960 -0.028 0.000 0.217 8 G C 0.432 175.320 174.900 -0.021 0.000 1.150 8 G CA 0.900 45.990 45.100 -0.017 0.000 0.776 8 G HN 0.876 nan 8.290 nan 0.000 0.542 9 A N -1.080 121.725 122.820 -0.024 0.000 2.606 9 A HA 0.724 5.027 4.320 -0.028 0.000 0.293 9 A C -1.672 175.905 177.584 -0.012 0.000 1.082 9 A CA -0.647 51.376 52.037 -0.024 0.000 0.685 9 A CB 1.593 20.558 19.000 -0.059 0.000 1.284 9 A HN -0.008 nan 8.150 nan 0.000 0.408 10 E N 0.576 120.777 120.200 0.001 0.000 2.274 10 E HA 0.391 4.724 4.350 -0.028 0.000 0.269 10 E C -1.869 174.741 176.600 0.017 0.000 0.891 10 E CA -0.542 55.863 56.400 0.009 0.000 0.784 10 E CB 2.117 31.826 29.700 0.015 0.000 1.225 10 E HN 0.557 nan 8.360 nan 0.000 0.412 11 L N 3.392 124.630 121.223 0.024 0.000 2.264 11 L HA 0.485 4.808 4.340 -0.028 0.000 0.289 11 L C -1.222 175.687 176.870 0.065 0.000 1.044 11 L CA -0.554 54.320 54.840 0.058 0.000 0.807 11 L CB 1.238 43.350 42.059 0.088 0.000 1.192 11 L HN 0.267 nan 8.230 nan 0.000 0.425 12 V N 4.687 124.646 119.914 0.074 0.000 2.789 12 V HA 0.469 4.572 4.120 -0.028 0.000 0.311 12 V C -0.177 175.958 176.094 0.068 0.000 1.073 12 V CA -1.100 61.234 62.300 0.057 0.000 0.921 12 V CB 2.026 33.869 31.823 0.034 0.000 1.009 12 V HN 0.649 nan 8.190 nan 0.000 0.426 13 K N 4.505 124.936 120.400 0.052 0.000 2.237 13 K HA 0.334 4.637 4.320 -0.028 0.000 0.270 13 K C -2.427 174.196 176.600 0.038 0.000 1.015 13 K CA -1.387 54.929 56.287 0.048 0.000 0.949 13 K CB 0.662 33.182 32.500 0.033 0.000 0.976 13 K HN 0.431 nan 8.250 nan 0.000 0.472 14 P HA -0.089 nan 4.420 nan 0.000 0.265 14 P C 0.561 177.872 177.300 0.018 0.000 1.193 14 P CA 0.632 63.751 63.100 0.032 0.000 0.765 14 P CB 0.740 32.459 31.700 0.031 0.000 0.823 15 G N 1.285 110.093 108.800 0.014 0.000 2.225 15 G HA2 -0.196 3.747 3.960 -0.028 0.000 0.254 15 G HA3 -0.196 3.747 3.960 -0.028 0.000 0.254 15 G C 0.434 175.333 174.900 -0.001 0.000 0.988 15 G CA 0.262 45.365 45.100 0.004 0.000 0.625 15 G HN 0.891 nan 8.290 nan 0.000 0.527 16 A N -0.170 122.651 122.820 0.002 0.000 2.301 16 A HA 0.923 5.226 4.320 -0.028 0.000 0.287 16 A C 0.813 178.388 177.584 -0.014 0.000 1.274 16 A CA 0.972 53.006 52.037 -0.005 0.000 0.865 16 A CB 0.758 19.758 19.000 0.000 0.000 1.324 16 A HN 2.004 nan 8.150 nan 0.000 0.508 17 S N -2.066 113.620 115.700 -0.024 0.000 2.634 17 S HA 0.733 5.186 4.470 -0.028 0.000 0.296 17 S C -0.984 173.588 174.600 -0.045 0.000 1.104 17 S CA -0.426 57.750 58.200 -0.040 0.000 0.920 17 S CB 1.335 64.506 63.200 -0.049 0.000 1.111 17 S HN 1.848 nan 8.310 nan 0.000 0.493 18 V N 0.602 120.475 119.914 -0.068 0.000 2.888 18 V HA 0.678 4.781 4.120 -0.028 0.000 0.309 18 V C -1.474 174.564 176.094 -0.093 0.000 1.114 18 V CA -0.748 61.512 62.300 -0.068 0.000 0.940 18 V CB 2.087 33.873 31.823 -0.063 0.000 1.021 18 V HN 1.087 nan 8.190 nan 0.000 0.426 19 K N 6.231 126.592 120.400 -0.064 0.000 2.367 19 K HA 0.601 4.904 4.320 -0.028 0.000 0.263 19 K C -1.262 175.358 176.600 0.034 0.000 1.000 19 K CA -0.571 55.687 56.287 -0.048 0.000 0.891 19 K CB 1.008 33.464 32.500 -0.074 0.000 1.117 19 K HN 0.707 nan 8.250 nan 0.000 0.443 20 L N 2.489 123.712 121.223 -0.000 0.000 2.312 20 L HA 0.301 4.624 4.340 -0.028 0.000 0.281 20 L C 0.356 177.375 176.870 0.248 0.000 1.070 20 L CA -0.545 54.343 54.840 0.080 0.000 0.805 20 L CB 1.628 43.678 42.059 -0.015 0.000 1.174 20 L HN 0.560 nan 8.230 nan 0.000 0.434 21 S N 1.968 117.806 115.700 0.231 0.000 2.565 21 S HA 0.500 4.953 4.470 -0.028 0.000 0.290 21 S C -0.787 173.855 174.600 0.070 0.000 1.150 21 S CA -0.553 57.685 58.200 0.064 0.000 1.058 21 S CB 1.466 64.707 63.200 0.068 0.000 1.032 21 S HN 0.749 nan 8.310 nan 0.000 0.510 22 c N 6.002 124.557 118.600 -0.074 0.000 2.789 22 c HA 0.538 5.091 4.570 -0.028 0.000 0.324 22 c C -0.604 173.384 174.090 -0.170 0.000 1.042 22 c CA -0.755 55.515 56.329 -0.099 0.000 1.396 22 c CB -0.655 41.732 42.510 -0.205 0.000 1.870 22 c HN 1.010 nan 8.230 nan 0.000 0.470 23 K N 4.093 124.394 120.400 -0.164 0.000 2.248 23 K HA 0.687 4.990 4.320 -0.028 0.000 0.281 23 K C 0.016 176.510 176.600 -0.176 0.000 1.054 23 K CA -0.006 56.157 56.287 -0.207 0.000 0.903 23 K CB 1.055 33.453 32.500 -0.170 0.000 1.077 23 K HN 0.825 nan 8.250 nan 0.000 0.474 24 A N 3.271 125.960 122.820 -0.219 0.000 2.305 24 A HA 0.418 4.721 4.320 -0.028 0.000 0.322 24 A C -0.434 177.044 177.584 -0.177 0.000 1.187 24 A CA -0.610 51.344 52.037 -0.139 0.000 0.825 24 A CB 1.065 20.079 19.000 0.023 0.000 1.164 24 A HN 0.764 nan 8.150 nan 0.000 0.498 25 S N 0.478 116.080 115.700 -0.163 0.000 2.645 25 S HA 0.747 5.200 4.470 -0.028 0.000 0.266 25 S C 0.849 175.323 174.600 -0.210 0.000 1.258 25 S CA 0.422 58.508 58.200 -0.192 0.000 0.990 25 S CB 0.883 63.978 63.200 -0.176 0.000 0.967 25 S HN 2.334 nan 8.310 nan 0.000 0.556 26 G N 0.165 108.790 108.800 -0.291 0.000 2.681 26 G HA2 -0.225 3.718 3.960 -0.028 0.000 0.220 26 G HA3 -0.225 3.718 3.960 -0.028 0.000 0.220 26 G C -0.301 174.314 174.900 -0.475 0.000 1.353 26 G CA 0.093 44.977 45.100 -0.361 0.000 0.872 26 G HN 0.686 nan 8.290 nan 0.000 0.557 27 Y N 0.016 120.274 120.300 -0.070 0.000 2.442 27 Y HA 0.309 4.847 4.550 -0.019 0.000 0.250 27 Y C 2.614 178.460 175.900 -0.090 0.000 1.113 27 Y CA 1.102 59.159 58.100 -0.072 0.000 1.273 27 Y CB 0.789 39.198 38.460 -0.084 0.000 1.138 27 Y HN 0.759 nan 8.280 nan 0.000 0.522 28 T N -3.123 111.428 114.554 -0.005 0.000 3.258 28 T HA 0.039 4.372 4.350 -0.028 0.000 0.263 28 T C 1.229 175.930 174.700 0.002 0.000 0.983 28 T CA -0.298 61.745 62.100 -0.095 0.000 0.907 28 T CB -1.005 67.645 68.868 -0.364 0.000 1.096 28 T HN 0.212 nan 8.240 nan 0.000 0.556 29 F N 3.565 123.461 119.950 -0.090 0.000 2.120 29 F HA -0.173 4.342 4.527 -0.019 0.000 0.300 29 F C 2.369 178.126 175.800 -0.072 0.000 1.095 29 F CA 2.239 60.191 58.000 -0.080 0.000 1.249 29 F CB -0.696 38.256 39.000 -0.080 0.000 0.995 29 F HN 0.421 nan 8.300 nan 0.000 0.480 30 T N -3.349 111.158 114.554 -0.079 0.000 3.072 30 T HA -0.047 4.286 4.350 -0.028 0.000 0.266 30 T C 1.616 176.185 174.700 -0.218 0.000 1.127 30 T CA 1.143 63.122 62.100 -0.201 0.000 1.107 30 T CB -0.524 68.311 68.868 -0.055 0.000 0.910 30 T HN 0.225 nan 8.240 nan 0.000 0.513 31 S N 1.334 116.950 115.700 -0.140 0.000 2.554 31 S HA 0.307 4.760 4.470 -0.028 0.000 0.226 31 S C -0.240 174.316 174.600 -0.074 0.000 0.980 31 S CA -0.759 57.403 58.200 -0.063 0.000 0.939 31 S CB -0.078 63.221 63.200 0.165 0.000 0.832 31 S HN 0.624 nan 8.310 nan 0.000 0.486 32 N N 0.123 118.726 118.700 -0.162 0.000 2.249 32 N HA 0.413 5.136 4.740 -0.028 0.000 0.296 32 N C -1.438 173.959 175.510 -0.188 0.000 1.051 32 N CA -0.651 52.341 53.050 -0.097 0.000 0.815 32 N CB 0.706 39.205 38.487 0.020 0.000 1.487 32 N HN 0.170 nan 8.380 nan 0.000 0.475 33 W N 1.772 123.026 121.300 -0.076 0.000 2.193 33 W HA 0.248 4.891 4.660 -0.028 0.000 0.338 33 W C 0.032 176.491 176.519 -0.100 0.000 1.310 33 W CA -0.200 57.103 57.345 -0.070 0.000 1.243 33 W CB 0.356 29.808 29.460 -0.013 0.000 1.165 33 W HN 0.179 nan 8.180 nan 0.000 0.566 34 I N 4.519 125.152 120.570 0.105 0.000 2.339 34 I HA 0.185 4.338 4.170 -0.028 0.000 0.290 34 I C -0.082 176.037 176.117 0.004 0.000 0.994 34 I CA -0.952 60.328 61.300 -0.032 0.000 1.191 34 I CB 0.403 38.357 38.000 -0.077 0.000 1.343 34 I HN 0.435 nan 8.210 nan 0.000 0.458 35 N N 5.307 123.930 118.700 -0.128 0.000 2.417 35 N HA 0.422 5.145 4.740 -0.028 0.000 0.300 35 N C -1.356 173.966 175.510 -0.313 0.000 1.102 35 N CA -0.372 52.632 53.050 -0.078 0.000 0.886 35 N CB 2.155 40.665 38.487 0.040 0.000 1.203 35 N HN 0.398 nan 8.380 nan 0.000 0.496 36 W N 0.547 121.695 121.300 -0.253 0.000 2.702 36 W HA 0.547 5.189 4.660 -0.029 0.000 0.331 36 W C -0.589 175.806 176.519 -0.206 0.000 1.049 36 W CA -0.590 56.643 57.345 -0.187 0.000 1.230 36 W CB 1.392 30.732 29.460 -0.200 0.000 1.408 36 W HN -0.022 nan 8.180 nan 0.000 0.492 37 V N 2.924 122.986 119.914 0.245 0.000 2.709 37 V HA 0.434 4.537 4.120 -0.028 0.000 0.308 37 V C -0.463 175.785 176.094 0.257 0.000 1.062 37 V CA -1.571 60.878 62.300 0.249 0.000 0.901 37 V CB 1.827 33.903 31.823 0.422 0.000 1.003 37 V HN 0.432 nan 8.190 nan 0.000 0.425 38 K N 3.213 123.674 120.400 0.102 0.000 2.164 38 K HA 0.661 4.963 4.320 -0.028 0.000 0.258 38 K C -0.883 175.714 176.600 -0.006 0.000 0.951 38 K CA -0.561 55.669 56.287 -0.095 0.000 0.844 38 K CB 1.590 34.034 32.500 -0.092 0.000 1.099 38 K HN 0.775 nan 8.250 nan 0.000 0.435 39 Q N 4.223 123.953 119.800 -0.117 0.000 2.350 39 Q HA 0.215 4.538 4.340 -0.028 0.000 0.255 39 Q C -1.126 174.829 176.000 -0.076 0.000 0.951 39 Q CA -0.804 54.994 55.803 -0.009 0.000 0.751 39 Q CB 1.073 29.881 28.738 0.116 0.000 1.296 39 Q HN 0.538 nan 8.270 nan 0.000 0.453 40 R N 3.162 123.643 120.500 -0.032 0.000 2.594 40 R HA 0.245 4.568 4.340 -0.028 0.000 0.272 40 R C -2.373 173.927 176.300 0.001 0.000 1.074 40 R CA -1.682 54.406 56.100 -0.019 0.000 1.105 40 R CB -0.021 30.291 30.300 0.020 0.000 1.008 40 R HN 0.479 nan 8.270 nan 0.000 0.472 41 P HA -0.086 nan 4.420 nan 0.000 0.258 41 P C 0.621 177.937 177.300 0.028 0.000 1.172 41 P CA 1.193 64.303 63.100 0.016 0.000 0.762 41 P CB 0.227 31.943 31.700 0.027 0.000 0.764 42 G N 1.446 110.262 108.800 0.027 0.000 2.189 42 G HA2 -0.231 3.712 3.960 -0.028 0.000 0.267 42 G HA3 -0.231 3.712 3.960 -0.028 0.000 0.267 42 G C 0.282 175.200 174.900 0.030 0.000 0.975 42 G CA -0.026 45.092 45.100 0.030 0.000 0.644 42 G HN 0.522 nan 8.290 nan 0.000 0.537 43 Q N -0.167 119.653 119.800 0.033 0.000 2.633 43 Q HA 0.674 4.997 4.340 -0.028 0.000 0.208 43 Q C 1.063 177.089 176.000 0.043 0.000 1.010 43 Q CA -0.093 55.733 55.803 0.038 0.000 0.982 43 Q CB 0.112 28.875 28.738 0.043 0.000 1.334 43 Q HN 0.462 nan 8.270 nan 0.000 0.508 44 G N -0.217 108.615 108.800 0.052 0.000 2.535 44 G HA2 0.537 4.479 3.960 -0.028 0.000 0.282 44 G HA3 0.537 4.479 3.960 -0.028 0.000 0.282 44 G C -0.641 174.310 174.900 0.084 0.000 1.350 44 G CA -0.599 44.537 45.100 0.060 0.000 1.039 44 G HN 0.266 nan 8.290 nan 0.000 0.509 45 L N -0.394 120.889 121.223 0.101 0.000 2.322 45 L HA 0.555 4.878 4.340 -0.028 0.000 0.279 45 L C -0.025 176.952 176.870 0.177 0.000 1.036 45 L CA -0.447 54.482 54.840 0.148 0.000 0.807 45 L CB 1.881 44.030 42.059 0.149 0.000 1.226 45 L HN 0.584 nan 8.230 nan 0.000 0.433 46 E N 1.780 122.106 120.200 0.209 0.000 2.263 46 E HA 0.171 4.504 4.350 -0.028 0.000 0.268 46 E C -1.789 174.968 176.600 0.262 0.000 0.884 46 E CA -0.749 55.801 56.400 0.250 0.000 0.766 46 E CB 1.523 31.390 29.700 0.277 0.000 1.196 46 E HN 0.492 nan 8.360 nan 0.000 0.416 47 W N 6.902 128.266 121.300 0.107 0.000 2.356 47 W HA 0.280 4.923 4.660 -0.029 0.000 0.311 47 W C -0.089 176.434 176.519 0.008 0.000 1.328 47 W CA -0.167 57.215 57.345 0.061 0.000 1.251 47 W CB 0.515 30.006 29.460 0.052 0.000 1.280 47 W HN 0.674 nan 8.180 nan 0.000 0.524 48 I N 4.700 124.898 120.570 -0.620 0.000 2.429 48 I HA 0.302 4.455 4.170 -0.028 0.000 0.247 48 I C 1.480 177.015 176.117 -0.971 0.000 1.099 48 I CA 1.067 61.874 61.300 -0.821 0.000 1.422 48 I CB -0.477 37.040 38.000 -0.804 0.000 1.112 48 I HN 0.582 nan 8.210 nan 0.000 0.430 49 G N 0.521 108.357 108.800 -1.608 0.000 2.315 49 G HA2 0.268 4.211 3.960 -0.028 0.000 0.294 49 G HA3 0.268 4.211 3.960 -0.028 0.000 0.294 49 G C -2.113 172.284 174.900 -0.839 0.000 1.300 49 G CA -0.540 43.621 45.100 -1.566 0.000 0.843 49 G HN 0.253 nan 8.290 nan 0.000 0.527 50 N N -1.168 117.367 118.700 -0.275 0.000 2.647 50 N HA 0.823 5.546 4.740 -0.028 0.000 0.266 50 N C -0.632 175.014 175.510 0.226 0.000 1.373 50 N CA -0.441 52.691 53.050 0.137 0.000 0.807 50 N CB 2.189 40.902 38.487 0.376 0.000 1.513 50 N HN 1.014 nan 8.380 nan 0.000 0.505 51 I N -1.720 119.067 120.570 0.361 0.000 4.133 51 I HA 0.613 4.765 4.170 -0.028 0.000 0.249 51 I C -2.292 173.835 176.117 0.016 0.000 1.015 51 I CA -1.683 59.749 61.300 0.220 0.000 1.470 51 I CB 2.187 40.236 38.000 0.082 0.000 1.230 51 I HN 0.428 nan 8.210 nan 0.000 0.396 52 P HA 0.272 nan 4.420 nan 0.000 0.332 52 P C 0.840 177.998 177.300 -0.236 0.000 1.067 52 P CA 0.585 63.439 63.100 -0.410 0.000 1.316 52 P CB 0.689 31.817 31.700 -0.952 0.000 1.222 53 G N 0.764 109.414 108.800 -0.251 0.000 2.432 53 G HA2 -0.207 3.736 3.960 -0.028 0.000 0.219 53 G HA3 -0.207 3.736 3.960 -0.028 0.000 0.219 53 G C 1.476 176.322 174.900 -0.091 0.000 1.135 53 G CA 1.637 46.655 45.100 -0.137 0.000 0.767 53 G HN 0.418 nan 8.290 nan 0.000 0.550 54 S N -1.899 113.733 115.700 -0.113 0.000 2.520 54 S HA 0.401 4.853 4.470 -0.028 0.000 0.219 54 S C 1.818 176.421 174.600 0.006 0.000 1.028 54 S CA 1.001 59.175 58.200 -0.042 0.000 0.921 54 S CB 0.417 63.592 63.200 -0.041 0.000 0.844 54 S HN 1.526 nan 8.310 nan 0.000 0.495 55 G N 0.549 109.335 108.800 -0.023 0.000 2.159 55 G HA2 -0.327 3.616 3.960 -0.028 0.000 0.256 55 G HA3 -0.327 3.616 3.960 -0.028 0.000 0.256 55 G C -0.112 174.824 174.900 0.060 0.000 0.977 55 G CA 0.258 45.368 45.100 0.017 0.000 0.652 55 G HN 0.695 nan 8.290 nan 0.000 0.531 56 Y N 1.638 121.916 120.300 -0.037 0.000 2.511 56 Y HA 0.486 5.019 4.550 -0.029 0.000 0.332 56 Y C 0.826 176.809 175.900 0.138 0.000 1.177 56 Y CA 1.172 59.307 58.100 0.059 0.000 1.422 56 Y CB 0.964 39.474 38.460 0.083 0.000 1.271 56 Y HN 0.220 nan 8.280 nan 0.000 0.550 57 T N 4.755 119.090 114.554 -0.366 0.000 2.907 57 T HA 0.533 4.866 4.350 -0.028 0.000 0.292 57 T C -1.437 173.114 174.700 -0.248 0.000 1.043 57 T CA -0.894 61.083 62.100 -0.205 0.000 1.003 57 T CB 0.631 69.319 68.868 -0.301 0.000 1.084 57 T HN 0.749 nan 8.240 nan 0.000 0.483 58 N N 2.071 120.696 118.700 -0.124 0.000 2.461 58 N HA 0.478 5.201 4.740 -0.028 0.000 0.284 58 N C -1.831 173.636 175.510 -0.072 0.000 1.049 58 N CA -0.510 52.565 53.050 0.042 0.000 0.889 58 N CB 1.375 39.993 38.487 0.219 0.000 1.365 58 N HN 0.491 nan 8.380 nan 0.000 0.499 59 Y N 0.519 120.874 120.300 0.092 0.000 2.377 59 Y HA 0.355 4.888 4.550 -0.028 0.000 0.339 59 Y C 0.384 176.383 175.900 0.165 0.000 1.011 59 Y CA -0.997 57.128 58.100 0.041 0.000 1.093 59 Y CB 1.114 39.590 38.460 0.025 0.000 1.201 59 Y HN 0.452 nan 8.280 nan 0.000 0.455 60 N N 2.659 121.565 118.700 0.343 0.000 2.452 60 N HA -0.034 4.689 4.740 -0.028 0.000 0.266 60 N C 0.650 176.360 175.510 0.333 0.000 1.175 60 N CA 0.456 53.761 53.050 0.426 0.000 0.945 60 N CB 0.715 39.503 38.487 0.501 0.000 1.063 60 N HN 0.824 nan 8.380 nan 0.000 0.472 61 E N 2.959 123.299 120.200 0.233 0.000 2.187 61 E HA -0.248 4.085 4.350 -0.028 0.000 0.199 61 E C 1.158 177.798 176.600 0.067 0.000 1.004 61 E CA 1.361 57.839 56.400 0.130 0.000 0.813 61 E CB 0.094 29.848 29.700 0.091 0.000 0.736 61 E HN 0.624 nan 8.360 nan 0.000 0.468 62 R N -0.555 119.982 120.500 0.061 0.000 2.237 62 R HA -0.074 4.249 4.340 -0.028 0.000 0.219 62 R C 1.005 177.060 176.300 -0.409 0.000 1.080 62 R CA 0.769 56.776 56.100 -0.154 0.000 0.995 62 R CB 0.007 30.201 30.300 -0.176 0.000 0.875 62 R HN 0.155 nan 8.270 nan 0.000 0.462 63 F N 0.600 120.578 119.950 0.048 0.000 2.661 63 F HA 0.232 4.743 4.527 -0.027 0.000 0.306 63 F C 0.315 176.084 175.800 -0.051 0.000 1.094 63 F CA -0.499 57.514 58.000 0.022 0.000 1.254 63 F CB 0.371 39.403 39.000 0.054 0.000 1.040 63 F HN -0.313 nan 8.300 nan 0.000 0.562 64 K N 0.445 120.847 120.400 0.003 0.000 2.451 64 K HA 0.106 4.409 4.320 -0.028 0.000 0.280 64 K C 1.134 177.651 176.600 -0.139 0.000 1.020 64 K CA 0.828 57.028 56.287 -0.145 0.000 1.008 64 K CB 0.536 32.969 32.500 -0.113 0.000 0.917 64 K HN 0.160 nan 8.250 nan 0.000 0.478 65 S N 0.958 116.537 115.700 -0.200 0.000 1.929 65 S HA -0.246 4.207 4.470 -0.028 0.000 0.234 65 S C 1.322 175.871 174.600 -0.085 0.000 1.022 65 S CA 1.933 60.052 58.200 -0.135 0.000 1.520 65 S CB -0.946 62.195 63.200 -0.099 0.000 1.942 65 S HN 0.782 nan 8.310 nan 0.000 0.555 66 K N 2.490 122.863 120.400 -0.044 0.000 2.062 66 K HA 0.373 4.676 4.320 -0.028 0.000 0.205 66 K C 0.426 177.038 176.600 0.020 0.000 1.051 66 K CA 1.591 57.883 56.287 0.009 0.000 0.941 66 K CB -0.211 32.327 32.500 0.063 0.000 0.719 66 K HN 0.640 nan 8.250 nan 0.000 0.440 67 A N -0.143 122.705 122.820 0.047 0.000 2.342 67 A HA 0.620 4.923 4.320 -0.028 0.000 0.323 67 A C -1.090 176.503 177.584 0.014 0.000 1.125 67 A CA -0.616 51.426 52.037 0.009 0.000 0.785 67 A CB 1.487 20.515 19.000 0.045 0.000 1.221 67 A HN 0.179 nan 8.150 nan 0.000 0.463 68 T N 3.139 117.684 114.554 -0.015 0.000 2.840 68 T HA 0.501 4.834 4.350 -0.028 0.000 0.287 68 T C -0.548 174.168 174.700 0.027 0.000 0.991 68 T CA -0.185 61.952 62.100 0.062 0.000 0.964 68 T CB 0.520 69.377 68.868 -0.017 0.000 0.954 68 T HN 0.479 nan 8.240 nan 0.000 0.438 69 L N 4.041 125.333 121.223 0.116 0.000 2.289 69 L HA 0.749 5.072 4.340 -0.028 0.000 0.285 69 L C 0.774 177.684 176.870 0.067 0.000 1.049 69 L CA -0.673 54.155 54.840 -0.021 0.000 0.804 69 L CB 1.268 43.262 42.059 -0.109 0.000 1.195 69 L HN 0.763 nan 8.230 nan 0.000 0.428 70 T N -0.111 114.512 114.554 0.114 0.000 2.812 70 T HA 0.800 5.133 4.350 -0.028 0.000 0.294 70 T C -0.567 174.284 174.700 0.252 0.000 1.159 70 T CA -0.752 61.441 62.100 0.154 0.000 1.008 70 T CB 2.081 71.026 68.868 0.128 0.000 1.289 70 T HN 0.477 nan 8.240 nan 0.000 0.514 71 V N -1.839 118.224 119.914 0.249 0.000 3.114 71 V HA 0.833 4.936 4.120 -0.028 0.000 0.308 71 V C -1.831 174.447 176.094 0.307 0.000 1.168 71 V CA -0.901 61.600 62.300 0.335 0.000 1.015 71 V CB 2.115 34.138 31.823 0.334 0.000 1.050 71 V HN 1.069 nan 8.190 nan 0.000 0.433 72 D N 1.968 122.554 120.400 0.309 0.000 2.446 72 D HA 0.328 4.951 4.640 -0.028 0.000 0.251 72 D C 1.217 177.601 176.300 0.140 0.000 1.137 72 D CA 0.431 54.552 54.000 0.201 0.000 0.890 72 D CB 1.818 42.745 40.800 0.212 0.000 1.071 72 D HN 0.953 nan 8.370 nan 0.000 0.528 73 T N -0.156 114.519 114.554 0.202 0.000 2.962 73 T HA -0.140 4.193 4.350 -0.028 0.000 0.270 73 T C 1.719 176.451 174.700 0.054 0.000 1.088 73 T CA 1.119 63.353 62.100 0.223 0.000 1.127 73 T CB 0.054 69.055 68.868 0.220 0.000 0.883 73 T HN 0.172 nan 8.240 nan 0.000 0.493 74 S N 1.614 117.331 115.700 0.029 0.000 2.453 74 S HA -0.022 4.431 4.470 -0.028 0.000 0.231 74 S C 1.838 176.407 174.600 -0.052 0.000 1.005 74 S CA 1.038 59.237 58.200 -0.003 0.000 0.949 74 S CB -0.445 62.761 63.200 0.011 0.000 0.774 74 S HN 0.798 nan 8.310 nan 0.000 0.510 75 S N -0.630 115.011 115.700 -0.097 0.000 2.730 75 S HA 0.362 4.815 4.470 -0.028 0.000 0.244 75 S C 0.323 174.729 174.600 -0.324 0.000 1.022 75 S CA 0.161 58.271 58.200 -0.150 0.000 1.014 75 S CB 0.106 63.257 63.200 -0.082 0.000 0.963 75 S HN 0.219 nan 8.310 nan 0.000 0.540 76 S N 1.352 116.741 115.700 -0.518 0.000 3.550 76 S HA -0.125 4.328 4.470 -0.028 0.000 0.372 76 S C -0.078 173.745 174.600 -1.293 0.000 0.966 76 S CA 1.048 58.514 58.200 -1.224 0.000 1.229 76 S CB -1.894 60.872 63.200 -0.723 0.000 0.917 76 S HN 0.803 nan 8.310 nan 0.000 0.496 77 T N 1.368 115.366 114.554 -0.927 0.000 2.861 77 T HA 0.714 5.047 4.350 -0.028 0.000 0.287 77 T C 0.007 174.555 174.700 -0.253 0.000 1.003 77 T CA 0.017 61.794 62.100 -0.539 0.000 0.977 77 T CB 1.908 70.524 68.868 -0.420 0.000 0.996 77 T HN 0.533 nan 8.240 nan 0.000 0.448 78 A N 2.679 125.438 122.820 -0.102 0.000 2.312 78 A HA 0.852 5.155 4.320 -0.028 0.000 0.328 78 A C -1.560 175.999 177.584 -0.042 0.000 1.158 78 A CA -0.564 51.572 52.037 0.165 0.000 0.821 78 A CB 0.613 19.821 19.000 0.346 0.000 1.170 78 A HN 0.790 nan 8.150 nan 0.000 0.490 79 Y N -0.029 120.465 120.300 0.324 0.000 2.499 79 Y HA 0.638 5.171 4.550 -0.029 0.000 0.347 79 Y C -0.042 175.754 175.900 -0.173 0.000 0.987 79 Y CA -0.604 57.577 58.100 0.136 0.000 1.044 79 Y CB 2.460 40.942 38.460 0.038 0.000 1.245 79 Y HN 0.704 nan 8.280 nan 0.000 0.461 80 M N 3.520 122.896 119.600 -0.373 0.000 2.151 80 M HA 0.397 4.860 4.480 -0.028 0.000 0.290 80 M C -1.413 174.647 176.300 -0.401 0.000 0.965 80 M CA -0.413 54.450 55.300 -0.730 0.000 0.930 80 M CB 1.435 33.034 32.600 -1.668 0.000 1.560 80 M HN 0.843 nan 8.290 nan 0.000 0.438 81 Q N 4.025 123.674 119.800 -0.252 0.000 2.193 81 Q HA 0.861 5.184 4.340 -0.028 0.000 0.246 81 Q C -1.824 174.062 176.000 -0.191 0.000 0.959 81 Q CA -0.615 55.080 55.803 -0.180 0.000 0.904 81 Q CB 1.495 30.164 28.738 -0.116 0.000 1.238 81 Q HN 0.858 nan 8.270 nan 0.000 0.469 82 L N 1.088 122.314 121.223 0.005 0.000 2.700 82 L HA 0.389 4.712 4.340 -0.028 0.000 0.255 82 L C -0.893 175.996 176.870 0.032 0.000 0.933 82 L CA -0.677 54.177 54.840 0.023 0.000 0.920 82 L CB 2.397 44.471 42.059 0.025 0.000 1.472 82 L HN 0.899 nan 8.230 nan 0.000 0.426 83 T N -3.306 111.276 114.554 0.046 0.000 2.858 83 T HA 0.344 4.677 4.350 -0.028 0.000 0.285 83 T C 0.957 175.696 174.700 0.065 0.000 1.052 83 T CA 0.036 62.163 62.100 0.046 0.000 1.009 83 T CB 1.654 70.543 68.868 0.035 0.000 1.241 83 T HN 0.630 nan 8.240 nan 0.000 0.542 84 S N -0.234 115.503 115.700 0.061 0.000 2.419 84 S HA -0.116 4.337 4.470 -0.028 0.000 0.233 84 S C 1.056 175.704 174.600 0.081 0.000 1.016 84 S CA 1.061 59.306 58.200 0.074 0.000 0.974 84 S CB -0.744 62.493 63.200 0.063 0.000 0.786 84 S HN 0.718 nan 8.310 nan 0.000 0.492 85 D N 1.760 122.204 120.400 0.072 0.000 2.371 85 D HA 0.014 4.637 4.640 -0.028 0.000 0.221 85 D C 0.644 177.014 176.300 0.117 0.000 0.986 85 D CA 0.565 54.612 54.000 0.078 0.000 0.899 85 D CB -0.216 40.618 40.800 0.057 0.000 0.902 85 D HN 0.490 nan 8.370 nan 0.000 0.530 86 D N 0.078 120.561 120.400 0.138 0.000 2.350 86 D HA 0.012 4.635 4.640 -0.028 0.000 0.213 86 D C 0.162 176.616 176.300 0.256 0.000 1.031 86 D CA 0.210 54.343 54.000 0.222 0.000 0.861 86 D CB 0.308 41.216 40.800 0.181 0.000 0.926 86 D HN -0.100 nan 8.370 nan 0.000 0.520 87 S N 0.709 116.510 115.700 0.168 0.000 2.498 87 S HA 0.488 4.941 4.470 -0.028 0.000 0.281 87 S C 0.272 174.930 174.600 0.096 0.000 1.265 87 S CA -0.266 58.024 58.200 0.150 0.000 1.071 87 S CB 1.062 64.333 63.200 0.118 0.000 0.894 87 S HN 0.353 nan 8.310 nan 0.000 0.491 88 A N 3.159 126.018 122.820 0.065 0.000 2.452 88 A HA 0.557 4.860 4.320 -0.028 0.000 0.294 88 A C -1.328 176.122 177.584 -0.222 0.000 1.010 88 A CA -0.712 51.243 52.037 -0.137 0.000 0.613 88 A CB 0.453 19.254 19.000 -0.332 0.000 1.363 88 A HN 0.511 nan 8.150 nan 0.000 0.463 89 V N 0.795 120.520 119.914 -0.315 0.000 2.465 89 V HA 0.499 4.602 4.120 -0.028 0.000 0.279 89 V C -1.194 174.593 176.094 -0.512 0.000 1.045 89 V CA 0.114 62.220 62.300 -0.323 0.000 0.938 89 V CB 0.780 32.395 31.823 -0.347 0.000 0.986 89 V HN 0.650 nan 8.190 nan 0.000 0.467 90 Y N 4.214 124.420 120.300 -0.157 0.000 2.331 90 Y HA 0.585 5.117 4.550 -0.030 0.000 0.334 90 Y C -0.418 175.481 175.900 -0.002 0.000 0.960 90 Y CA -0.647 57.452 58.100 -0.001 0.000 1.130 90 Y CB 1.296 39.825 38.460 0.115 0.000 1.164 90 Y HN 0.518 nan 8.280 nan 0.000 0.458 91 Y N 1.953 122.449 120.300 0.327 0.000 2.419 91 Y HA 0.577 5.109 4.550 -0.031 0.000 0.328 91 Y C 0.424 176.320 175.900 -0.008 0.000 1.162 91 Y CA -1.318 56.921 58.100 0.231 0.000 1.174 91 Y CB 1.242 39.946 38.460 0.406 0.000 1.228 91 Y HN 0.698 nan 8.280 nan 0.000 0.473 92 c N 0.500 119.030 118.600 -0.116 0.000 2.529 92 c HA 1.038 5.591 4.570 -0.028 0.000 0.329 92 c C -0.270 173.566 174.090 -0.423 0.000 1.194 92 c CA -0.909 55.005 56.329 -0.692 0.000 1.779 92 c CB 0.561 42.354 42.510 -1.195 0.000 2.322 92 c HN 1.059 nan 8.230 nan 0.000 0.500 93 A N 2.258 124.752 122.820 -0.543 0.000 2.604 93 A HA 0.989 5.292 4.320 -0.028 0.000 0.295 93 A C -0.879 176.483 177.584 -0.369 0.000 1.067 93 A CA -0.775 50.908 52.037 -0.591 0.000 0.683 93 A CB 1.357 19.592 19.000 -1.276 0.000 1.281 93 A HN 1.328 nan 8.150 nan 0.000 0.407 94 R N 0.861 121.224 120.500 -0.228 0.000 2.668 94 R HA 0.630 4.953 4.340 -0.028 0.000 0.272 94 R C -1.187 175.112 176.300 -0.001 0.000 1.019 94 R CA -0.940 55.117 56.100 -0.070 0.000 0.894 94 R CB 1.477 31.780 30.300 0.005 0.000 1.228 94 R HN 0.544 nan 8.270 nan 0.000 0.460 95 K N 1.233 121.648 120.400 0.026 0.000 2.138 95 K HA 0.121 4.424 4.320 -0.028 0.000 0.251 95 K C -0.159 176.545 176.600 0.173 0.000 1.015 95 K CA -0.705 55.608 56.287 0.044 0.000 0.917 95 K CB 0.416 32.935 32.500 0.032 0.000 1.021 95 K HN 0.462 nan 8.250 nan 0.000 0.485 96 H N 1.368 120.497 119.070 0.098 0.000 2.732 96 H HA -0.067 4.472 4.556 -0.027 0.000 0.351 96 H C 0.603 176.088 175.328 0.261 0.000 1.090 96 H CA 0.360 56.575 56.048 0.277 0.000 1.431 96 H CB 0.509 30.436 29.762 0.275 0.000 1.447 96 H HN 0.632 nan 8.280 nan 0.000 0.582 97 Y N 4.642 124.950 120.300 0.014 0.000 2.139 97 Y HA -0.310 4.225 4.550 -0.026 0.000 0.282 97 Y C 0.948 176.834 175.900 -0.023 0.000 1.179 97 Y CA 2.371 60.415 58.100 -0.092 0.000 1.161 97 Y CB -0.143 38.097 38.460 -0.366 0.000 0.970 97 Y HN 0.528 nan 8.280 nan 0.000 0.511 98 F N -3.979 116.284 119.950 0.523 0.000 2.514 98 F HA 0.112 4.621 4.527 -0.031 0.000 0.281 98 F C 1.468 177.409 175.800 0.235 0.000 1.060 98 F CA 0.058 58.212 58.000 0.257 0.000 1.397 98 F CB -1.117 38.059 39.000 0.293 0.000 1.129 98 F HN -0.051 nan 8.300 nan 0.000 0.620 99 Y N 0.468 120.938 120.300 0.282 0.000 3.255 99 Y HA 0.545 5.077 4.550 -0.030 0.000 0.254 99 Y C 0.444 176.364 175.900 0.032 0.000 0.887 99 Y CA -0.950 57.159 58.100 0.014 0.000 1.161 99 Y CB -0.118 38.200 38.460 -0.237 0.000 1.152 99 Y HN -0.332 nan 8.280 nan 0.000 0.513 100 V N 0.594 120.220 119.914 -0.480 0.000 3.401 100 V HA -0.105 3.998 4.120 -0.028 0.000 0.488 100 V C -1.389 174.537 176.094 -0.280 0.000 0.682 100 V CA -0.039 62.106 62.300 -0.259 0.000 2.033 100 V CB -1.702 30.049 31.823 -0.122 0.000 2.477 100 V HN 0.441 nan 8.190 nan 0.000 0.503 101 V N 6.646 126.392 119.914 -0.279 0.000 2.531 101 V HA 0.595 4.698 4.120 -0.028 0.000 0.301 101 V C -0.693 175.284 176.094 -0.195 0.000 1.034 101 V CA -0.791 61.383 62.300 -0.210 0.000 0.865 101 V CB 2.134 33.931 31.823 -0.043 0.000 0.995 101 V HN 0.689 nan 8.190 nan 0.000 0.424 102 Y N 2.774 123.107 120.300 0.055 0.000 2.323 102 Y HA 0.605 5.143 4.550 -0.020 0.000 0.331 102 Y C -0.406 175.492 175.900 -0.002 0.000 1.092 102 Y CA -0.710 57.448 58.100 0.097 0.000 1.150 102 Y CB 1.391 39.886 38.460 0.058 0.000 1.200 102 Y HN 0.593 nan 8.280 nan 0.000 0.472 103 W N 0.868 122.244 121.300 0.126 0.000 2.819 103 W HA 0.655 5.296 4.660 -0.032 0.000 0.337 103 W C 0.333 176.892 176.519 0.066 0.000 1.077 103 W CA -1.285 56.082 57.345 0.037 0.000 1.226 103 W CB 1.513 30.932 29.460 -0.067 0.000 1.419 103 W HN 0.720 nan 8.180 nan 0.000 0.502 104 G N 0.764 109.729 108.800 0.275 0.000 2.651 104 G HA2 0.260 4.203 3.960 -0.028 0.000 0.260 104 G HA3 0.260 4.203 3.960 -0.028 0.000 0.260 104 G C 0.463 175.557 174.900 0.323 0.000 1.216 104 G CA -0.395 44.829 45.100 0.206 0.000 0.913 104 G HN 0.638 nan 8.290 nan 0.000 0.535 105 Q N -1.082 118.849 119.800 0.218 0.000 2.435 105 Q HA 0.387 4.710 4.340 -0.028 0.000 0.207 105 Q C 1.011 177.138 176.000 0.211 0.000 0.956 105 Q CA 0.436 56.370 55.803 0.218 0.000 0.917 105 Q CB 0.102 28.906 28.738 0.110 0.000 0.997 105 Q HN 1.472 nan 8.270 nan 0.000 0.497 106 G N -0.290 108.596 108.800 0.143 0.000 2.785 106 G HA2 -0.117 3.826 3.960 -0.028 0.000 0.686 106 G HA3 -0.117 3.826 3.960 -0.028 0.000 0.686 106 G C -0.711 174.143 174.900 -0.077 0.000 1.155 106 G CA -0.387 44.609 45.100 -0.174 0.000 0.760 106 G HN 0.122 nan 8.290 nan 0.000 0.624 107 T N 2.187 116.726 114.554 -0.025 0.000 2.779 107 T HA 0.512 4.845 4.350 -0.028 0.000 0.280 107 T C 0.177 174.906 174.700 0.048 0.000 0.987 107 T CA -0.401 61.724 62.100 0.042 0.000 0.966 107 T CB 1.538 70.475 68.868 0.115 0.000 0.933 107 T HN 1.029 nan 8.240 nan 0.000 0.442 108 L N 6.021 127.250 121.223 0.010 0.000 2.283 108 L HA 0.484 4.807 4.340 -0.028 0.000 0.287 108 L C -0.617 176.287 176.870 0.057 0.000 1.073 108 L CA -0.144 54.702 54.840 0.010 0.000 0.822 108 L CB 0.266 42.301 42.059 -0.039 0.000 1.186 108 L HN 0.394 nan 8.230 nan 0.000 0.436 109 V N 4.700 124.699 119.914 0.142 0.000 2.432 109 V HA 0.418 4.521 4.120 -0.028 0.000 0.275 109 V C 0.354 176.513 176.094 0.108 0.000 1.043 109 V CA -0.318 62.066 62.300 0.139 0.000 0.925 109 V CB 1.337 33.295 31.823 0.224 0.000 0.985 109 V HN 0.834 nan 8.190 nan 0.000 0.466 110 T N 4.772 119.366 114.554 0.068 0.000 2.786 110 T HA 0.448 4.781 4.350 -0.028 0.000 0.283 110 T C -0.308 174.461 174.700 0.115 0.000 0.992 110 T CA -0.329 61.817 62.100 0.077 0.000 0.954 110 T CB 1.426 70.291 68.868 -0.005 0.000 0.934 110 T HN 0.325 nan 8.240 nan 0.000 0.440 111 V N 3.615 123.609 119.914 0.133 0.000 2.348 111 V HA 0.732 4.835 4.120 -0.028 0.000 0.270 111 V C 0.215 176.400 176.094 0.152 0.000 1.037 111 V CA -0.226 62.148 62.300 0.123 0.000 0.872 111 V CB 0.917 32.801 31.823 0.102 0.000 1.002 111 V HN 0.935 nan 8.190 nan 0.000 0.464 112 S N 3.428 119.225 115.700 0.161 0.000 2.567 112 S HA 0.661 5.113 4.470 -0.028 0.000 0.270 112 S C 0.488 175.153 174.600 0.109 0.000 1.152 112 S CA 0.256 58.553 58.200 0.163 0.000 0.835 112 S CB 1.900 65.294 63.200 0.324 0.000 1.115 112 S HN 0.878 nan 8.310 nan 0.000 0.459 113 A N 1.466 124.313 122.820 0.044 0.000 2.178 113 A HA 0.692 4.995 4.320 -0.028 0.000 0.211 113 A C 1.108 178.684 177.584 -0.013 0.000 1.157 113 A CA 0.783 52.829 52.037 0.016 0.000 0.780 113 A CB -0.761 18.235 19.000 -0.007 0.000 0.828 113 A HN 1.346 nan 8.150 nan 0.000 0.476 114 A N 0.857 123.636 122.820 -0.069 0.000 2.386 114 A HA 0.468 4.771 4.320 -0.028 0.000 0.248 114 A C 0.555 178.130 177.584 -0.014 0.000 1.082 114 A CA -0.078 51.851 52.037 -0.179 0.000 0.789 114 A CB 0.102 18.721 19.000 -0.637 0.000 1.025 114 A HN 0.615 nan 8.150 nan 0.000 0.490 115 K N 0.390 120.783 120.400 -0.011 0.000 2.098 115 K HA 0.487 4.790 4.320 -0.028 0.000 0.244 115 K C -0.487 176.247 176.600 0.224 0.000 1.014 115 K CA -0.416 55.928 56.287 0.096 0.000 0.917 115 K CB 0.391 32.925 32.500 0.056 0.000 1.072 115 K HN 0.407 nan 8.250 nan 0.000 0.477 116 T N 1.524 116.216 114.554 0.230 0.000 2.884 116 T HA 0.160 4.492 4.350 -0.028 0.000 0.298 116 T C -0.658 174.194 174.700 0.254 0.000 0.998 116 T CA -0.068 62.207 62.100 0.292 0.000 1.124 116 T CB 0.667 69.650 68.868 0.192 0.000 0.931 116 T HN 0.562 nan 8.240 nan 0.000 0.531 117 T N 2.606 117.355 114.554 0.325 0.000 2.937 117 T HA 0.601 4.934 4.350 -0.028 0.000 0.297 117 T C -0.035 174.810 174.700 0.242 0.000 0.991 117 T CA -0.657 61.581 62.100 0.230 0.000 0.990 117 T CB 1.391 70.370 68.868 0.186 0.000 0.991 117 T HN 0.751 nan 8.240 nan 0.000 0.440 118 A N 5.191 128.118 122.820 0.179 0.000 2.351 118 A HA 0.705 5.008 4.320 -0.028 0.000 0.257 118 A C -2.098 175.508 177.584 0.035 0.000 1.087 118 A CA -1.249 50.868 52.037 0.133 0.000 0.798 118 A CB -0.167 18.903 19.000 0.116 0.000 1.033 118 A HN 0.552 nan 8.150 nan 0.000 0.488 119 P HA 0.257 nan 4.420 nan 0.000 0.276 119 P C -0.580 176.661 177.300 -0.098 0.000 1.244 119 P CA -0.261 62.806 63.100 -0.056 0.000 0.801 119 P CB 1.124 32.703 31.700 -0.201 0.000 1.006 120 S N 0.343 115.962 115.700 -0.135 0.000 2.462 120 S HA 0.392 4.845 4.470 -0.028 0.000 0.294 120 S C -0.153 174.123 174.600 -0.541 0.000 1.144 120 S CA -0.572 57.441 58.200 -0.312 0.000 1.088 120 S CB 0.706 63.739 63.200 -0.279 0.000 1.009 120 S HN 0.197 nan 8.310 nan 0.000 0.484 121 V N 4.634 124.213 119.914 -0.558 0.000 2.384 121 V HA 0.438 4.541 4.120 -0.028 0.000 0.287 121 V C -1.424 174.371 176.094 -0.498 0.000 1.020 121 V CA -0.676 61.354 62.300 -0.451 0.000 0.850 121 V CB 0.742 32.416 31.823 -0.248 0.000 0.987 121 V HN 0.778 nan 8.190 nan 0.000 0.436 122 Y N 6.051 126.354 120.300 0.005 0.000 2.341 122 Y HA 0.541 5.075 4.550 -0.027 0.000 0.338 122 Y C -2.198 173.720 175.900 0.030 0.000 0.965 122 Y CA -3.277 54.836 58.100 0.021 0.000 1.108 122 Y CB 1.903 40.381 38.460 0.031 0.000 1.180 122 Y HN 0.422 nan 8.280 nan 0.000 0.458 123 P HA 0.274 nan 4.420 nan 0.000 0.286 123 P C -1.003 176.390 177.300 0.155 0.000 1.269 123 P CA -0.181 63.012 63.100 0.155 0.000 0.787 123 P CB 1.427 33.212 31.700 0.141 0.000 0.920 124 L N 2.760 124.068 121.223 0.141 0.000 2.324 124 L HA 0.578 4.901 4.340 -0.028 0.000 0.274 124 L C 0.696 177.588 176.870 0.037 0.000 1.012 124 L CA -0.819 54.078 54.840 0.095 0.000 0.859 124 L CB 1.325 43.441 42.059 0.096 0.000 1.224 124 L HN 0.351 nan 8.230 nan 0.000 0.429 125 A N 4.724 127.572 122.820 0.046 0.000 2.286 125 A HA 0.817 5.120 4.320 -0.028 0.000 0.286 125 A C -2.336 175.259 177.584 0.019 0.000 1.097 125 A CA -1.368 50.679 52.037 0.017 0.000 0.821 125 A CB 0.164 19.270 19.000 0.178 0.000 1.076 125 A HN 0.414 nan 8.150 nan 0.000 0.490 126 P HA 0.195 nan 4.420 nan 0.000 0.271 126 P C -0.343 176.997 177.300 0.066 0.000 1.233 126 P CA -0.364 62.756 63.100 0.034 0.000 0.789 126 P CB 0.273 32.012 31.700 0.065 0.000 0.951 127 V N 1.318 121.260 119.914 0.046 0.000 2.788 127 V HA -0.114 3.989 4.120 -0.028 0.000 0.307 127 V C 1.403 177.532 176.094 0.058 0.000 1.069 127 V CA 0.067 62.393 62.300 0.044 0.000 1.173 127 V CB 0.233 32.074 31.823 0.030 0.000 0.925 127 V HN 0.837 nan 8.190 nan 0.000 0.492 137 S N -0.437 115.274 115.700 0.018 0.000 2.667 137 S HA 0.890 5.343 4.470 -0.028 0.000 0.292 137 S C -1.233 173.378 174.600 0.019 0.000 1.126 137 S CA -0.388 57.820 58.200 0.014 0.000 0.881 137 S CB 1.554 64.752 63.200 -0.002 0.000 1.132 137 S HN 1.812 nan 8.310 nan 0.000 0.492 138 V N 0.652 120.569 119.914 0.005 0.000 2.789 138 V HA 0.759 4.862 4.120 -0.028 0.000 0.311 138 V C -1.150 174.886 176.094 -0.096 0.000 1.073 138 V CA -0.070 62.226 62.300 -0.008 0.000 0.921 138 V CB 2.140 34.009 31.823 0.077 0.000 1.009 138 V HN 1.139 nan 8.190 nan 0.000 0.426 139 T N 7.617 122.099 114.554 -0.118 0.000 2.829 139 T HA 0.696 5.029 4.350 -0.028 0.000 0.280 139 T C -0.642 173.915 174.700 -0.239 0.000 0.999 139 T CA -0.278 61.723 62.100 -0.166 0.000 0.983 139 T CB 1.173 69.991 68.868 -0.083 0.000 0.968 139 T HN 0.571 nan 8.240 nan 0.000 0.446 140 L N 1.433 122.455 121.223 -0.336 0.000 2.301 140 L HA 0.945 5.268 4.340 -0.028 0.000 0.264 140 L C 0.532 177.309 176.870 -0.155 0.000 1.016 140 L CA -1.087 53.548 54.840 -0.341 0.000 0.821 140 L CB 2.175 43.896 42.059 -0.562 0.000 1.346 140 L HN 0.780 nan 8.230 nan 0.000 0.429 141 G N -0.840 107.987 108.800 0.046 0.000 2.733 141 G HA2 0.586 4.529 3.960 -0.028 0.000 0.288 141 G HA3 0.586 4.529 3.960 -0.028 0.000 0.288 141 G C -2.136 172.997 174.900 0.387 0.000 1.373 141 G CA -0.441 44.807 45.100 0.246 0.000 0.895 141 G HN 0.644 nan 8.290 nan 0.000 0.479 142 c N 0.631 119.443 118.600 0.353 0.000 2.607 142 c HA 0.699 5.252 4.570 -0.028 0.000 0.350 142 c C -1.221 172.948 174.090 0.133 0.000 1.101 142 c CA -0.716 55.712 56.329 0.165 0.000 1.282 142 c CB 0.207 42.658 42.510 -0.099 0.000 1.825 142 c HN 0.794 nan 8.230 nan 0.000 0.460 143 L N 6.753 128.056 121.223 0.133 0.000 2.296 143 L HA 0.763 5.086 4.340 -0.028 0.000 0.286 143 L C -0.649 176.269 176.870 0.079 0.000 1.023 143 L CA 0.014 54.944 54.840 0.151 0.000 0.812 143 L CB 1.736 43.933 42.059 0.231 0.000 1.223 143 L HN 0.543 nan 8.230 nan 0.000 0.421 144 V N 5.546 125.503 119.914 0.072 0.000 2.293 144 V HA 0.461 4.564 4.120 -0.028 0.000 0.275 144 V C -0.076 176.115 176.094 0.162 0.000 1.021 144 V CA -0.673 61.635 62.300 0.014 0.000 0.815 144 V CB 0.938 32.727 31.823 -0.057 0.000 1.025 144 V HN 0.734 nan 8.190 nan 0.000 0.448 145 K N 3.026 123.492 120.400 0.110 0.000 2.259 145 K HA 0.661 4.964 4.320 -0.028 0.000 0.252 145 K C 0.728 177.427 176.600 0.166 0.000 0.936 145 K CA 0.114 56.507 56.287 0.177 0.000 0.810 145 K CB 1.717 34.346 32.500 0.216 0.000 1.143 145 K HN 0.887 nan 8.250 nan 0.000 0.427 146 G N 3.054 111.931 108.800 0.129 0.000 2.298 146 G HA2 -0.270 3.673 3.960 -0.028 0.000 0.287 146 G HA3 -0.270 3.673 3.960 -0.028 0.000 0.287 146 G C -0.753 174.217 174.900 0.117 0.000 1.075 146 G CA 0.969 46.115 45.100 0.078 0.000 0.960 146 G HN 0.609 nan 8.290 nan 0.000 0.502 147 Y N -2.074 118.256 120.300 0.050 0.000 2.567 147 Y HA 0.882 5.415 4.550 -0.027 0.000 0.333 147 Y C -0.435 175.616 175.900 0.250 0.000 1.106 147 Y CA -3.266 54.837 58.100 0.005 0.000 1.157 147 Y CB 1.493 39.760 38.460 -0.321 0.000 1.277 147 Y HN 0.388 nan 8.280 nan 0.000 0.490 148 F N 3.466 123.549 119.950 0.223 0.000 2.622 148 F HA 0.597 5.107 4.527 -0.027 0.000 0.318 148 F C -2.997 173.040 175.800 0.394 0.000 1.135 148 F CA -1.966 56.207 58.000 0.289 0.000 1.015 148 F CB 2.388 41.475 39.000 0.144 0.000 1.275 148 F HN 0.464 nan 8.300 nan 0.000 0.457 149 P HA 0.292 nan 4.420 nan 0.000 0.310 149 P C -1.105 176.164 177.300 -0.052 0.000 1.309 149 P CA -0.324 62.351 63.100 -0.708 0.000 0.769 149 P CB 1.438 32.712 31.700 -0.709 0.000 1.327 150 E N 0.206 120.241 120.200 -0.275 0.000 2.374 150 E HA 0.259 4.592 4.350 -0.028 0.000 0.260 150 E C -1.794 174.772 176.600 -0.056 0.000 1.101 150 E CA -1.285 55.016 56.400 -0.166 0.000 0.907 150 E CB 0.048 29.481 29.700 -0.445 0.000 1.014 150 E HN 0.441 nan 8.360 nan 0.000 0.427 151 P HA 0.277 nan 4.420 nan 0.000 0.293 151 P C -1.129 176.199 177.300 0.047 0.000 1.305 151 P CA -0.548 62.559 63.100 0.012 0.000 0.874 151 P CB 1.414 33.093 31.700 -0.036 0.000 1.288 152 V N -4.100 115.771 119.914 -0.072 0.000 3.046 152 V HA 0.789 4.892 4.120 -0.028 0.000 0.316 152 V C -0.456 175.570 176.094 -0.113 0.000 1.104 152 V CA -0.612 61.591 62.300 -0.162 0.000 1.006 152 V CB 1.432 32.980 31.823 -0.459 0.000 1.058 152 V HN 0.491 nan 8.190 nan 0.000 0.440 153 T N 3.771 118.259 114.554 -0.109 0.000 2.815 153 T HA 0.649 4.982 4.350 -0.028 0.000 0.289 153 T C -0.559 174.070 174.700 -0.119 0.000 1.000 153 T CA -0.143 61.903 62.100 -0.089 0.000 0.958 153 T CB 1.116 69.945 68.868 -0.066 0.000 0.944 153 T HN 0.846 nan 8.240 nan 0.000 0.442 163 S N -0.153 115.579 115.700 0.054 0.000 3.587 163 S HA -0.223 4.230 4.470 -0.028 0.000 0.337 163 S C 1.268 175.887 174.600 0.032 0.000 1.119 163 S CA 1.448 59.663 58.200 0.025 0.000 0.976 163 S CB -1.352 61.860 63.200 0.019 0.000 0.922 163 S HN 0.978 nan 8.310 nan 0.000 0.503 164 G N -0.900 107.932 108.800 0.055 0.000 2.195 164 G HA2 -0.285 3.658 3.960 -0.028 0.000 0.224 164 G HA3 -0.285 3.658 3.960 -0.028 0.000 0.224 164 G C 0.715 175.646 174.900 0.052 0.000 0.990 164 G CA 0.506 45.636 45.100 0.050 0.000 0.639 164 G HN 0.800 nan 8.290 nan 0.000 0.514 165 S N -0.240 115.496 115.700 0.060 0.000 2.522 165 S HA 0.333 4.786 4.470 -0.028 0.000 0.227 165 S C 0.826 175.454 174.600 0.048 0.000 0.986 165 S CA 0.468 58.697 58.200 0.049 0.000 0.929 165 S CB 0.001 63.229 63.200 0.048 0.000 0.769 165 S HN 0.457 nan 8.310 nan 0.000 0.529 166 L N 1.218 122.484 121.223 0.072 0.000 2.349 166 L HA 0.413 4.736 4.340 -0.028 0.000 0.278 166 L C 0.606 177.501 176.870 0.043 0.000 0.996 166 L CA -0.295 54.568 54.840 0.038 0.000 0.825 166 L CB 1.916 43.990 42.059 0.026 0.000 1.243 166 L HN 0.167 nan 8.230 nan 0.000 0.412 167 S N -1.564 114.131 115.700 -0.008 0.000 2.699 167 S HA -0.073 4.380 4.470 -0.028 0.000 0.277 167 S C 1.562 176.120 174.600 -0.070 0.000 1.062 167 S CA 0.366 58.557 58.200 -0.015 0.000 1.116 167 S CB 0.088 63.289 63.200 0.002 0.000 0.977 167 S HN 0.555 nan 8.310 nan 0.000 0.498 168 S N 2.084 117.739 115.700 -0.074 0.000 2.382 168 S HA 0.243 4.696 4.470 -0.028 0.000 0.228 168 S C 1.220 175.728 174.600 -0.152 0.000 1.027 168 S CA 0.886 59.030 58.200 -0.094 0.000 0.991 168 S CB -1.185 61.975 63.200 -0.066 0.000 0.823 168 S HN 0.919 nan 8.310 nan 0.000 0.469 172 H N 1.757 120.773 119.070 -0.089 0.000 2.906 172 H HA 0.529 5.068 4.556 -0.028 0.000 0.324 172 H C -0.715 174.400 175.328 -0.356 0.000 0.973 172 H CA -0.336 55.537 56.048 -0.291 0.000 1.321 172 H CB 2.174 31.712 29.762 -0.373 0.000 1.535 172 H HN 0.599 nan 8.280 nan 0.000 0.518 173 T N 5.053 119.478 114.554 -0.216 0.000 2.758 173 T HA 0.340 4.673 4.350 -0.028 0.000 0.285 173 T C 0.246 174.814 174.700 -0.220 0.000 0.981 173 T CA -0.456 61.596 62.100 -0.079 0.000 0.965 173 T CB 0.206 69.090 68.868 0.026 0.000 0.927 173 T HN 0.166 nan 8.240 nan 0.000 0.448 174 F N 3.273 123.289 119.950 0.110 0.000 2.370 174 F HA 0.442 4.952 4.527 -0.028 0.000 0.324 174 F C -1.716 174.128 175.800 0.074 0.000 1.116 174 F CA -2.532 55.519 58.000 0.084 0.000 1.123 174 F CB 0.073 39.119 39.000 0.077 0.000 1.238 174 F HN 0.323 nan 8.300 nan 0.000 0.536 175 P HA 0.147 nan 4.420 nan 0.000 0.268 175 P C -0.878 176.528 177.300 0.177 0.000 1.205 175 P CA -0.198 62.995 63.100 0.155 0.000 0.771 175 P CB 0.473 32.251 31.700 0.129 0.000 0.858 176 A N 2.723 125.631 122.820 0.146 0.000 2.386 176 A HA 0.404 4.707 4.320 -0.028 0.000 0.248 176 A C -0.254 177.451 177.584 0.200 0.000 1.082 176 A CA -0.081 52.065 52.037 0.181 0.000 0.789 176 A CB 0.194 19.281 19.000 0.146 0.000 1.025 176 A HN 0.382 nan 8.150 nan 0.000 0.490 177 V N 2.079 122.117 119.914 0.207 0.000 2.604 177 V HA 0.385 4.488 4.120 -0.028 0.000 0.305 177 V C -0.492 175.676 176.094 0.124 0.000 1.043 177 V CA -0.561 61.835 62.300 0.160 0.000 0.888 177 V CB 1.516 33.390 31.823 0.086 0.000 0.995 177 V HN 0.835 nan 8.190 nan 0.000 0.429 178 L N 4.241 125.485 121.223 0.035 0.000 2.292 178 L HA 0.734 5.057 4.340 -0.028 0.000 0.284 178 L C -0.417 176.365 176.870 -0.147 0.000 1.065 178 L CA 0.450 55.151 54.840 -0.232 0.000 0.806 178 L CB 1.312 43.173 42.059 -0.329 0.000 1.175 178 L HN 0.818 nan 8.230 nan 0.000 0.431 179 Q N 3.253 122.950 119.800 -0.171 0.000 2.281 179 Q HA 0.622 4.945 4.340 -0.028 0.000 0.263 179 Q C -0.556 175.374 176.000 -0.117 0.000 0.989 179 Q CA -0.063 55.677 55.803 -0.106 0.000 0.852 179 Q CB 1.838 30.540 28.738 -0.060 0.000 1.337 179 Q HN 0.924 nan 8.270 nan 0.000 0.418 184 L N 0.514 121.589 121.223 -0.246 0.000 2.409 184 L HA 0.484 4.807 4.340 -0.028 0.000 0.262 184 L C -0.960 175.718 176.870 -0.319 0.000 0.992 184 L CA -0.944 53.788 54.840 -0.181 0.000 0.817 184 L CB 1.964 43.969 42.059 -0.089 0.000 1.350 184 L HN -0.197 nan 8.230 nan 0.000 0.411 185 Y N 0.131 120.254 120.300 -0.296 0.000 2.376 185 Y HA 0.560 5.094 4.550 -0.027 0.000 0.325 185 Y C 0.304 175.916 175.900 -0.480 0.000 1.199 185 Y CA -0.303 57.499 58.100 -0.495 0.000 1.206 185 Y CB 2.088 39.984 38.460 -0.940 0.000 1.229 185 Y HN 0.364 nan 8.280 nan 0.000 0.480 186 T N 4.096 118.654 114.554 0.007 0.000 2.952 186 T HA 0.582 4.915 4.350 -0.028 0.000 0.305 186 T C -1.603 173.232 174.700 0.225 0.000 1.064 186 T CA -0.686 61.503 62.100 0.148 0.000 1.008 186 T CB 1.237 70.168 68.868 0.104 0.000 1.078 186 T HN 0.577 nan 8.240 nan 0.000 0.459 187 L N 2.389 123.784 121.223 0.286 0.000 2.409 187 L HA 0.905 5.228 4.340 -0.028 0.000 0.262 187 L C -0.795 176.196 176.870 0.201 0.000 0.992 187 L CA -0.452 54.535 54.840 0.245 0.000 0.817 187 L CB 2.057 44.275 42.059 0.265 0.000 1.350 187 L HN 0.805 nan 8.230 nan 0.000 0.411 188 S N 1.687 117.526 115.700 0.231 0.000 2.634 188 S HA 0.845 5.298 4.470 -0.028 0.000 0.296 188 S C -0.840 173.996 174.600 0.394 0.000 1.104 188 S CA -0.656 57.689 58.200 0.241 0.000 0.920 188 S CB 1.830 65.125 63.200 0.158 0.000 1.111 188 S HN 0.758 nan 8.310 nan 0.000 0.493 189 S N 0.551 116.485 115.700 0.390 0.000 2.536 189 S HA 0.755 5.208 4.470 -0.028 0.000 0.271 189 S C -0.965 173.951 174.600 0.527 0.000 1.134 189 S CA -0.424 58.064 58.200 0.479 0.000 0.897 189 S CB 1.316 64.762 63.200 0.410 0.000 1.094 189 S HN 1.455 nan 8.310 nan 0.000 0.473 190 S N 2.228 118.194 115.700 0.443 0.000 2.568 190 S HA 0.870 5.323 4.470 -0.028 0.000 0.302 190 S C -0.967 173.577 174.600 -0.093 0.000 1.082 190 S CA -0.759 57.568 58.200 0.212 0.000 1.009 190 S CB 1.607 64.954 63.200 0.245 0.000 1.069 190 S HN 1.161 nan 8.310 nan 0.000 0.500 191 V N 1.623 121.270 119.914 -0.444 0.000 2.623 191 V HA 0.698 4.801 4.120 -0.028 0.000 0.304 191 V C -1.154 174.678 176.094 -0.437 0.000 1.054 191 V CA -0.062 61.840 62.300 -0.664 0.000 0.882 191 V CB 2.065 33.032 31.823 -1.426 0.000 1.002 191 V HN 1.137 nan 8.190 nan 0.000 0.424 192 T N 6.513 120.892 114.554 -0.291 0.000 2.792 192 T HA 0.722 5.055 4.350 -0.028 0.000 0.280 192 T C -0.432 174.171 174.700 -0.161 0.000 0.990 192 T CA -0.264 61.724 62.100 -0.186 0.000 0.960 192 T CB 1.351 70.161 68.868 -0.096 0.000 0.939 192 T HN 1.098 nan 8.240 nan 0.000 0.439 193 V N 0.373 120.210 119.914 -0.128 0.000 3.158 193 V HA 0.871 4.974 4.120 -0.028 0.000 0.311 193 V C 0.358 176.437 176.094 -0.026 0.000 1.181 193 V CA -1.306 60.948 62.300 -0.077 0.000 1.054 193 V CB 1.234 33.016 31.823 -0.070 0.000 1.085 193 V HN 0.879 nan 8.190 nan 0.000 0.446 194 T N -0.627 113.926 114.554 -0.002 0.000 2.900 194 T HA 0.211 4.544 4.350 -0.028 0.000 0.307 194 T C 1.368 176.096 174.700 0.045 0.000 1.065 194 T CA 0.392 62.501 62.100 0.016 0.000 1.105 194 T CB 0.856 69.734 68.868 0.016 0.000 0.979 194 T HN 1.708 nan 8.240 nan 0.000 0.544 195 S N 1.139 116.868 115.700 0.048 0.000 2.442 195 S HA -0.039 4.414 4.470 -0.028 0.000 0.236 195 S C 1.206 175.852 174.600 0.076 0.000 1.007 195 S CA 0.385 58.630 58.200 0.074 0.000 0.965 195 S CB -0.884 62.349 63.200 0.055 0.000 0.773 195 S HN 1.009 nan 8.310 nan 0.000 0.504 199 W N 4.161 125.453 121.300 -0.013 0.000 3.032 199 W HA 0.655 5.298 4.660 -0.029 0.000 0.335 199 W C -2.831 173.687 176.519 -0.002 0.000 1.154 199 W CA -1.822 55.520 57.345 -0.005 0.000 1.204 199 W CB 1.491 30.944 29.460 -0.013 0.000 1.416 199 W HN -0.137 nan 8.180 nan 0.000 0.521 203 Q N 1.365 121.151 119.800 -0.024 0.000 2.306 203 Q HA 0.630 4.953 4.340 -0.028 0.000 0.265 203 Q C -0.735 175.331 176.000 0.110 0.000 1.022 203 Q CA -0.273 55.554 55.803 0.040 0.000 0.853 203 Q CB 2.040 30.820 28.738 0.069 0.000 1.327 203 Q HN 0.271 nan 8.270 nan 0.000 0.449 204 S N 1.736 117.505 115.700 0.115 0.000 2.549 204 S HA 0.309 4.762 4.470 -0.028 0.000 0.283 204 S C -0.410 174.340 174.600 0.251 0.000 1.320 204 S CA -0.161 58.147 58.200 0.179 0.000 1.058 204 S CB 0.059 63.329 63.200 0.117 0.000 0.882 204 S HN 0.418 nan 8.310 nan 0.000 0.498 205 I N 4.253 125.031 120.570 0.347 0.000 2.478 205 I HA 0.332 4.485 4.170 -0.028 0.000 0.287 205 I C 0.001 176.301 176.117 0.306 0.000 1.042 205 I CA -0.422 61.055 61.300 0.295 0.000 1.067 205 I CB 2.375 40.492 38.000 0.196 0.000 1.233 205 I HN 0.571 nan 8.210 nan 0.000 0.431 209 N N 3.579 122.062 118.700 -0.361 0.000 2.392 209 N HA 0.729 5.451 4.740 -0.028 0.000 0.283 209 N C -1.090 174.280 175.510 -0.234 0.000 1.003 209 N CA -0.605 52.315 53.050 -0.217 0.000 0.892 209 N CB 2.024 40.429 38.487 -0.138 0.000 1.193 209 N HN 0.462 nan 8.380 nan 0.000 0.487 210 V N 0.903 120.703 119.914 -0.190 0.000 2.531 210 V HA 0.821 4.924 4.120 -0.028 0.000 0.301 210 V C -0.509 175.506 176.094 -0.132 0.000 1.034 210 V CA -0.827 61.362 62.300 -0.185 0.000 0.865 210 V CB 1.496 33.191 31.823 -0.214 0.000 0.995 210 V HN 0.813 nan 8.190 nan 0.000 0.424 211 A N 2.840 125.590 122.820 -0.115 0.000 2.342 211 A HA 0.761 5.064 4.320 -0.028 0.000 0.323 211 A C -0.633 176.927 177.584 -0.039 0.000 1.125 211 A CA -0.465 51.529 52.037 -0.071 0.000 0.785 211 A CB 0.882 19.842 19.000 -0.066 0.000 1.221 211 A HN 1.016 nan 8.150 nan 0.000 0.463 212 H N 4.071 123.059 119.070 -0.136 0.000 2.607 212 H HA 0.270 4.810 4.556 -0.027 0.000 0.248 212 H C -2.398 172.885 175.328 -0.075 0.000 1.355 212 H CA -1.681 54.283 56.048 -0.138 0.000 1.524 212 H CB 1.526 31.192 29.762 -0.161 0.000 1.563 212 H HN 0.377 nan 8.280 nan 0.000 0.509 213 P HA -0.178 nan 4.420 nan 0.000 0.216 213 P C 1.505 178.643 177.300 -0.269 0.000 1.150 213 P CA 2.051 65.038 63.100 -0.190 0.000 0.843 213 P CB 0.179 31.803 31.700 -0.128 0.000 0.787 214 A N -0.204 122.336 122.820 -0.466 0.000 1.986 214 A HA -0.204 4.098 4.320 -0.028 0.000 0.220 214 A C 2.050 179.476 177.584 -0.263 0.000 1.171 214 A CA 2.380 54.191 52.037 -0.376 0.000 0.640 214 A CB -1.323 17.423 19.000 -0.423 0.000 0.811 214 A HN 0.380 nan 8.150 nan 0.000 0.451 215 S N -2.442 113.074 115.700 -0.306 0.000 2.593 215 S HA 0.343 4.796 4.470 -0.028 0.000 0.236 215 S C 0.423 175.012 174.600 -0.019 0.000 0.991 215 S CA 0.638 58.819 58.200 -0.032 0.000 0.963 215 S CB -0.272 63.037 63.200 0.180 0.000 0.865 215 S HN 0.715 nan 8.310 nan 0.000 0.488 216 S N 1.679 117.337 115.700 -0.069 0.000 3.628 216 S HA -0.125 4.328 4.470 -0.028 0.000 0.373 216 S C 0.276 174.867 174.600 -0.015 0.000 0.968 216 S CA 0.971 59.147 58.200 -0.040 0.000 1.215 216 S CB -2.340 60.846 63.200 -0.025 0.000 0.912 216 S HN 1.159 nan 8.310 nan 0.000 0.495 217 T N -1.417 113.134 114.554 -0.006 0.000 2.893 217 T HA 0.769 5.102 4.350 -0.028 0.000 0.291 217 T C -0.989 173.704 174.700 -0.011 0.000 1.028 217 T CA -1.030 61.074 62.100 0.006 0.000 0.995 217 T CB 2.263 71.153 68.868 0.037 0.000 1.051 217 T HN 0.240 nan 8.240 nan 0.000 0.470 218 K N 1.193 121.579 120.400 -0.024 0.000 2.553 218 K HA 0.682 4.985 4.320 -0.028 0.000 0.250 218 K C -1.752 174.820 176.600 -0.047 0.000 0.953 218 K CA -0.913 55.349 56.287 -0.041 0.000 0.800 218 K CB 2.827 35.304 32.500 -0.038 0.000 1.243 218 K HN 0.547 nan 8.250 nan 0.000 0.435 219 V N 2.162 122.036 119.914 -0.068 0.000 2.841 219 V HA 0.490 4.593 4.120 -0.028 0.000 0.310 219 V C -1.724 174.321 176.094 -0.083 0.000 1.090 219 V CA -0.508 61.750 62.300 -0.069 0.000 0.930 219 V CB 2.076 33.850 31.823 -0.082 0.000 1.014 219 V HN 0.725 nan 8.190 nan 0.000 0.425 220 D N 5.261 125.624 120.400 -0.062 0.000 2.375 220 D HA 0.526 5.149 4.640 -0.028 0.000 0.247 220 D C -1.055 175.219 176.300 -0.043 0.000 1.061 220 D CA -0.545 53.419 54.000 -0.061 0.000 0.834 220 D CB 2.063 42.843 40.800 -0.032 0.000 1.247 220 D HN 0.375 nan 8.370 nan 0.000 0.489 221 K N 1.725 122.095 120.400 -0.051 0.000 2.535 221 K HA 0.249 4.552 4.320 -0.028 0.000 0.253 221 K C -0.189 176.436 176.600 0.041 0.000 0.953 221 K CA -0.637 55.645 56.287 -0.008 0.000 0.863 221 K CB 2.639 35.125 32.500 -0.023 0.000 1.111 221 K HN 0.282 nan 8.250 nan 0.000 0.431 222 K N 4.335 124.783 120.400 0.081 0.000 2.322 222 K HA 0.193 4.496 4.320 -0.028 0.000 0.283 222 K C 0.274 176.986 176.600 0.187 0.000 1.042 222 K CA -0.477 55.894 56.287 0.140 0.000 0.958 222 K CB 0.544 33.121 32.500 0.128 0.000 0.984 222 K HN 0.348 nan 8.250 nan 0.000 0.473 227 P HA 0.065 nan 4.420 nan 0.000 0.267 227 P C -0.206 177.190 177.300 0.161 0.000 1.200 227 P CA 0.137 63.381 63.100 0.239 0.000 0.772 227 P CB 0.526 32.230 31.700 0.007 0.000 0.855 228 R N 1.126 121.719 120.500 0.155 0.000 2.594 228 R HA 0.504 4.827 4.340 -0.028 0.000 0.272 228 R C 0.887 177.227 176.300 0.067 0.000 1.074 228 R CA 0.124 56.285 56.100 0.101 0.000 1.105 228 R CB 0.310 30.663 30.300 0.090 0.000 1.008 228 R HN 0.616 nan 8.270 nan 0.000 0.472 229 G N 1.147 109.978 108.800 0.052 0.000 3.013 229 G HA2 0.370 4.313 3.960 -0.028 0.000 0.278 229 G HA3 0.370 4.313 3.960 -0.028 0.000 0.278 229 G C -2.161 172.756 174.900 0.029 0.000 1.353 229 G CA -0.933 44.188 45.100 0.035 0.000 1.043 229 G HN 0.476 nan 8.290 nan 0.000 0.523 230 P HA 0.162 nan 4.420 nan 0.000 0.237 230 P C 0.100 177.409 177.300 0.016 0.000 1.723 230 P CA 0.169 63.279 63.100 0.017 0.000 0.882 230 P CB -0.506 31.203 31.700 0.014 0.000 1.810 231 T N 0.000 114.565 114.554 0.019 0.000 3.816 231 T HA 0.000 4.333 4.350 -0.028 0.000 0.228 231 T CA 0.000 62.111 62.100 0.017 0.000 1.349 231 T CB 0.000 68.881 68.868 0.022 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658