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 2ajz_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLSESGPG LVKPSQSLSL TcTVTGYSIT TNYATWIRQF PGNKLEWMGY DATA SEQUENCE IRSSVITRYN PSLKSRISIT QDTSKNQFFL QVTTEDTATY YcARYDYYGG DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGTAA XXLKSSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLTSS VTVPSSXXTW DATA SEQUENCE XPSQTVTcNV AHPASSTKVD KKIXXVPR 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 0.000 176.636 176.600 0.060 0.000 1.382 1 E CA 0.000 56.438 56.400 0.063 0.000 0.976 1 E CB 0.000 29.771 29.700 0.119 0.000 0.812 2 V N 1.193 121.160 119.914 0.089 0.000 2.834 2 V HA 0.376 4.496 4.120 -0.001 0.000 0.301 2 V C -0.291 175.868 176.094 0.108 0.000 1.066 2 V CA 0.061 62.362 62.300 0.003 0.000 1.052 2 V CB 0.878 32.469 31.823 -0.386 0.000 1.021 2 V HN 0.422 nan 8.190 nan 0.000 0.480 3 K N 3.302 123.741 120.400 0.065 0.000 2.513 3 K HA 0.661 4.981 4.320 -0.001 0.000 0.251 3 K C -2.002 174.637 176.600 0.064 0.000 0.939 3 K CA -0.739 55.596 56.287 0.080 0.000 0.793 3 K CB 2.193 34.728 32.500 0.060 0.000 1.241 3 K HN 0.309 nan 8.250 nan 0.000 0.431 4 L N 1.159 122.429 121.223 0.077 0.000 2.362 4 L HA 0.468 4.808 4.340 -0.001 0.000 0.275 4 L C -0.290 176.608 176.870 0.047 0.000 0.998 4 L CA -0.371 54.500 54.840 0.052 0.000 0.820 4 L CB 2.033 44.125 42.059 0.056 0.000 1.270 4 L HN 0.529 nan 8.230 nan 0.000 0.415 5 S N 1.502 117.212 115.700 0.015 0.000 2.779 5 S HA 0.566 5.035 4.470 -0.001 0.000 0.293 5 S C -0.750 173.855 174.600 0.009 0.000 1.150 5 S CA -0.664 57.550 58.200 0.023 0.000 1.057 5 S CB 0.494 63.708 63.200 0.023 0.000 1.021 5 S HN 0.597 nan 8.310 nan 0.000 0.485 6 E N 1.968 122.188 120.200 0.033 0.000 2.373 6 E HA 0.636 4.986 4.350 -0.001 0.000 0.263 6 E C -0.113 176.517 176.600 0.050 0.000 1.073 6 E CA -0.247 56.198 56.400 0.074 0.000 0.894 6 E CB 1.041 30.826 29.700 0.142 0.000 1.008 6 E HN 0.595 nan 8.360 nan 0.000 0.420 7 S N -0.239 115.492 115.700 0.051 0.000 2.588 7 S HA 0.910 5.380 4.470 -0.001 0.000 0.269 7 S C -0.187 174.406 174.600 -0.010 0.000 1.157 7 S CA -0.559 57.648 58.200 0.012 0.000 0.824 7 S CB 1.837 65.045 63.200 0.013 0.000 1.126 7 S HN 0.990 nan 8.310 nan 0.000 0.464 8 G N 0.250 109.025 108.800 -0.041 0.000 2.359 8 G HA2 0.417 4.377 3.960 -0.001 0.000 0.314 8 G HA3 0.417 4.377 3.960 -0.001 0.000 0.314 8 G C -3.561 171.286 174.900 -0.089 0.000 1.364 8 G CA -0.882 44.175 45.100 -0.073 0.000 0.978 8 G HN 0.760 nan 8.290 nan 0.000 0.615 9 P HA 0.375 nan 4.420 nan 0.000 0.267 9 P C 0.960 178.197 177.300 -0.105 0.000 1.205 9 P CA 0.683 63.726 63.100 -0.096 0.000 0.765 9 P CB 1.073 32.719 31.700 -0.089 0.000 0.828 10 G N 1.799 110.539 108.800 -0.100 0.000 3.042 10 G HA2 0.209 4.169 3.960 -0.001 0.000 0.212 10 G HA3 0.209 4.169 3.960 -0.001 0.000 0.212 10 G C -0.277 174.568 174.900 -0.091 0.000 1.166 10 G CA 0.245 45.285 45.100 -0.099 0.000 0.767 10 G HN 0.413 nan 8.290 nan 0.000 0.546 11 L N 0.926 122.105 121.223 -0.073 0.000 2.409 11 L HA 0.729 5.068 4.340 -0.001 0.000 0.272 11 L C -1.272 175.588 176.870 -0.016 0.000 0.980 11 L CA -1.036 53.782 54.840 -0.038 0.000 0.826 11 L CB 2.398 44.447 42.059 -0.017 0.000 1.268 11 L HN -0.161 nan 8.230 nan 0.000 0.407 12 V N 4.705 124.623 119.914 0.006 0.000 2.686 12 V HA 0.467 4.587 4.120 -0.001 0.000 0.306 12 V C -0.468 175.646 176.094 0.032 0.000 1.065 12 V CA -1.017 61.284 62.300 0.001 0.000 0.894 12 V CB 2.180 33.985 31.823 -0.030 0.000 1.004 12 V HN 0.650 nan 8.190 nan 0.000 0.424 13 K N 5.653 126.069 120.400 0.027 0.000 2.270 13 K HA 0.345 4.665 4.320 -0.001 0.000 0.276 13 K C -2.439 174.176 176.600 0.025 0.000 1.023 13 K CA -1.414 54.894 56.287 0.036 0.000 0.955 13 K CB 0.736 33.251 32.500 0.026 0.000 0.975 13 K HN 0.396 nan 8.250 nan 0.000 0.471 14 P HA -0.163 nan 4.420 nan 0.000 0.267 14 P C 0.272 177.580 177.300 0.012 0.000 1.201 14 P CA 0.547 63.662 63.100 0.026 0.000 0.775 14 P CB 0.758 32.477 31.700 0.031 0.000 0.854 15 S N -1.431 114.274 115.700 0.008 0.000 2.524 15 S HA -0.242 4.228 4.470 -0.001 0.000 0.254 15 S C 0.390 174.984 174.600 -0.010 0.000 1.258 15 S CA 1.147 59.347 58.200 -0.001 0.000 1.448 15 S CB -2.231 60.969 63.200 -0.001 0.000 1.806 15 S HN 0.664 nan 8.310 nan 0.000 0.630 16 Q N 0.933 120.726 119.800 -0.012 0.000 2.173 16 Q HA 0.723 5.062 4.340 -0.001 0.000 0.186 16 Q C -0.013 175.964 176.000 -0.039 0.000 1.018 16 Q CA -0.061 55.727 55.803 -0.025 0.000 1.064 16 Q CB 1.203 29.927 28.738 -0.024 0.000 1.130 16 Q HN 0.390 nan 8.270 nan 0.000 0.553 17 S N 0.072 115.739 115.700 -0.054 0.000 2.525 17 S HA 0.508 4.977 4.470 -0.001 0.000 0.290 17 S C -1.309 173.231 174.600 -0.100 0.000 1.152 17 S CA -0.680 57.474 58.200 -0.077 0.000 1.072 17 S CB 0.586 63.735 63.200 -0.084 0.000 1.027 17 S HN 0.369 nan 8.310 nan 0.000 0.500 18 L N 4.003 125.147 121.223 -0.132 0.000 2.317 18 L HA 0.748 5.088 4.340 -0.001 0.000 0.281 18 L C -0.842 175.889 176.870 -0.232 0.000 1.024 18 L CA 0.290 55.019 54.840 -0.186 0.000 0.810 18 L CB 1.854 43.776 42.059 -0.228 0.000 1.240 18 L HN 0.584 nan 8.230 nan 0.000 0.427 19 S N 5.840 121.396 115.700 -0.240 0.000 2.733 19 S HA 0.709 5.179 4.470 -0.001 0.000 0.294 19 S C -0.853 173.592 174.600 -0.258 0.000 1.149 19 S CA -0.519 57.533 58.200 -0.245 0.000 1.034 19 S CB 0.868 63.957 63.200 -0.186 0.000 1.015 19 S HN 0.561 nan 8.310 nan 0.000 0.486 20 L N 2.113 123.131 121.223 -0.342 0.000 2.341 20 L HA 0.725 5.065 4.340 -0.001 0.000 0.267 20 L C -0.153 176.644 176.870 -0.121 0.000 1.009 20 L CA -0.709 53.958 54.840 -0.287 0.000 0.819 20 L CB 2.380 44.162 42.059 -0.462 0.000 1.323 20 L HN 0.449 nan 8.230 nan 0.000 0.425 21 T N -0.066 114.536 114.554 0.080 0.000 2.887 21 T HA 0.374 4.723 4.350 -0.001 0.000 0.288 21 T C -1.231 173.548 174.700 0.130 0.000 1.021 21 T CA -0.416 61.806 62.100 0.203 0.000 1.000 21 T CB 1.920 70.951 68.868 0.273 0.000 1.034 21 T HN 0.632 nan 8.240 nan 0.000 0.467 22 c N 3.207 121.719 118.600 -0.148 0.000 2.383 22 c HA 0.656 5.226 4.570 -0.001 0.000 0.330 22 c C -0.035 173.873 174.090 -0.303 0.000 1.168 22 c CA -0.288 55.835 56.329 -0.343 0.000 1.374 22 c CB -0.670 41.243 42.510 -0.995 0.000 2.014 22 c HN 0.931 nan 8.230 nan 0.000 0.439 23 T N 5.435 119.920 114.554 -0.114 0.000 2.767 23 T HA 0.488 4.838 4.350 -0.001 0.000 0.288 23 T C -0.184 174.512 174.700 -0.007 0.000 0.963 23 T CA -0.228 61.844 62.100 -0.047 0.000 1.019 23 T CB 1.163 70.027 68.868 -0.005 0.000 0.923 23 T HN 0.566 nan 8.240 nan 0.000 0.468 24 V N 4.282 124.209 119.914 0.023 0.000 2.435 24 V HA 0.685 4.805 4.120 -0.001 0.000 0.290 24 V C 0.541 176.654 176.094 0.031 0.000 1.030 24 V CA -0.799 61.525 62.300 0.041 0.000 0.881 24 V CB 1.655 33.518 31.823 0.067 0.000 0.983 24 V HN 1.080 nan 8.190 nan 0.000 0.445 25 T N 0.529 115.103 114.554 0.034 0.000 2.876 25 T HA 0.688 5.038 4.350 -0.001 0.000 0.289 25 T C 0.719 175.444 174.700 0.042 0.000 1.014 25 T CA 0.219 62.339 62.100 0.034 0.000 0.986 25 T CB 1.716 70.603 68.868 0.031 0.000 1.021 25 T HN 1.725 nan 8.240 nan 0.000 0.458 26 G N 0.511 109.341 108.800 0.049 0.000 2.217 26 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.246 26 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.246 26 G C -0.311 174.676 174.900 0.146 0.000 0.990 26 G CA 0.339 45.478 45.100 0.065 0.000 0.627 26 G HN 1.208 nan 8.290 nan 0.000 0.522 27 Y N 0.603 120.852 120.300 -0.084 0.000 2.480 27 Y HA 0.598 5.148 4.550 -0.001 0.000 0.329 27 Y C -0.034 175.818 175.900 -0.080 0.000 1.127 27 Y CA -0.669 57.364 58.100 -0.110 0.000 1.037 27 Y CB 1.566 39.892 38.460 -0.223 0.000 1.320 27 Y HN 0.503 nan 8.280 nan 0.000 0.446 28 S N 4.759 120.165 115.700 -0.490 0.000 2.564 28 S HA 0.260 4.730 4.470 -0.001 0.000 0.278 28 S C 1.114 175.501 174.600 -0.354 0.000 1.333 28 S CA -0.066 57.918 58.200 -0.360 0.000 1.048 28 S CB 0.086 63.088 63.200 -0.330 0.000 0.900 28 S HN 0.676 nan 8.310 nan 0.000 0.505 29 I N 2.118 122.585 120.570 -0.171 0.000 3.728 29 I HA 0.166 4.336 4.170 -0.001 0.000 0.307 29 I C 1.519 177.572 176.117 -0.106 0.000 1.276 29 I CA 0.296 61.520 61.300 -0.126 0.000 1.285 29 I CB -0.626 37.331 38.000 -0.071 0.000 1.038 29 I HN 0.683 nan 8.210 nan 0.000 0.445 30 T N -0.281 114.209 114.554 -0.107 0.000 3.380 30 T HA 0.137 4.486 4.350 -0.001 0.000 0.250 30 T C 0.813 175.461 174.700 -0.087 0.000 1.082 30 T CA 0.183 62.238 62.100 -0.076 0.000 0.968 30 T CB -1.452 67.379 68.868 -0.063 0.000 1.027 30 T HN 0.521 nan 8.240 nan 0.000 0.575 31 T N -0.376 114.120 114.554 -0.096 0.000 2.881 31 T HA 0.395 4.745 4.350 -0.001 0.000 0.278 31 T C 0.055 174.724 174.700 -0.052 0.000 0.982 31 T CA -0.974 61.086 62.100 -0.067 0.000 0.989 31 T CB 0.926 69.799 68.868 0.008 0.000 1.058 31 T HN 0.104 nan 8.240 nan 0.000 0.529 32 N N 0.882 119.488 118.700 -0.156 0.000 3.034 32 N HA 0.270 5.010 4.740 -0.001 0.000 0.265 32 N C -1.940 173.359 175.510 -0.352 0.000 1.166 32 N CA -0.359 52.569 53.050 -0.203 0.000 1.081 32 N CB -0.837 37.527 38.487 -0.204 0.000 1.378 32 N HN 0.564 nan 8.380 nan 0.000 0.520 33 Y N -0.115 120.131 120.300 -0.089 0.000 2.553 33 Y HA 0.654 5.204 4.550 -0.001 0.000 0.347 33 Y C 0.406 176.176 175.900 -0.217 0.000 1.019 33 Y CA -1.064 56.968 58.100 -0.113 0.000 1.032 33 Y CB 1.533 39.953 38.460 -0.066 0.000 1.284 33 Y HN 0.263 nan 8.280 nan 0.000 0.466 34 A N 0.775 123.519 122.820 -0.126 0.000 2.388 34 A HA 0.860 5.180 4.320 -0.001 0.000 0.280 34 A C 0.096 177.548 177.584 -0.221 0.000 1.377 34 A CA 0.520 52.293 52.037 -0.441 0.000 0.863 34 A CB 0.547 19.039 19.000 -0.847 0.000 1.416 34 A HN 1.026 nan 8.150 nan 0.000 0.517 35 T N -4.610 109.833 114.554 -0.185 0.000 2.820 35 T HA 0.388 4.737 4.350 -0.001 0.000 0.326 35 T C -2.151 172.466 174.700 -0.138 0.000 1.856 35 T CA -0.562 61.545 62.100 0.012 0.000 1.023 35 T CB -0.335 68.644 68.868 0.186 0.000 1.810 35 T HN 0.803 nan 8.240 nan 0.000 0.514 36 W N 1.180 122.580 121.300 0.167 0.000 2.702 36 W HA 0.845 5.505 4.660 -0.000 0.000 0.331 36 W C -0.300 176.265 176.519 0.077 0.000 1.049 36 W CA -0.749 56.696 57.345 0.166 0.000 1.230 36 W CB 1.740 31.297 29.460 0.161 0.000 1.408 36 W HN 0.721 nan 8.180 nan 0.000 0.492 37 I N 3.234 124.021 120.570 0.362 0.000 2.994 37 I HA 0.572 4.742 4.170 -0.001 0.000 0.306 37 I C -0.560 175.672 176.117 0.191 0.000 1.195 37 I CA -1.599 59.862 61.300 0.269 0.000 1.001 37 I CB 2.745 40.951 38.000 0.343 0.000 1.244 37 I HN 0.436 nan 8.210 nan 0.000 0.437 38 R N 3.025 123.503 120.500 -0.036 0.000 2.698 38 R HA 0.615 4.955 4.340 -0.001 0.000 0.275 38 R C -1.598 174.507 176.300 -0.326 0.000 1.001 38 R CA -0.936 54.938 56.100 -0.377 0.000 0.896 38 R CB 2.269 31.947 30.300 -1.036 0.000 1.218 38 R HN 0.600 nan 8.270 nan 0.000 0.462 39 Q N 2.676 122.327 119.800 -0.249 0.000 2.333 39 Q HA 0.367 4.706 4.340 -0.001 0.000 0.268 39 Q C -1.492 174.390 176.000 -0.197 0.000 1.007 39 Q CA -0.705 55.022 55.803 -0.126 0.000 0.810 39 Q CB 1.098 29.921 28.738 0.141 0.000 1.264 39 Q HN 0.512 nan 8.270 nan 0.000 0.452 40 F N 3.658 123.634 119.950 0.042 0.000 2.375 40 F HA 0.417 4.943 4.527 -0.001 0.000 0.313 40 F C -1.755 174.076 175.800 0.051 0.000 1.176 40 F CA -2.260 55.762 58.000 0.037 0.000 1.142 40 F CB 0.200 39.224 39.000 0.040 0.000 1.275 40 F HN 0.500 nan 8.300 nan 0.000 0.544 41 P HA 0.256 nan 4.420 nan 0.000 0.271 41 P C 0.304 177.699 177.300 0.158 0.000 1.233 41 P CA 0.778 63.986 63.100 0.181 0.000 0.764 41 P CB 0.486 32.282 31.700 0.160 0.000 0.825 42 G N 3.425 112.301 108.800 0.126 0.000 2.192 42 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.193 42 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.193 42 G C 0.650 175.615 174.900 0.109 0.000 0.999 42 G CA 0.005 45.167 45.100 0.103 0.000 0.659 42 G HN 0.473 nan 8.290 nan 0.000 0.503 43 N N -0.866 117.910 118.700 0.127 0.000 2.936 43 N HA -0.175 4.564 4.740 -0.001 0.000 0.236 43 N C 0.658 176.244 175.510 0.127 0.000 0.930 43 N CA 1.893 55.010 53.050 0.111 0.000 0.966 43 N CB -0.841 37.690 38.487 0.074 0.000 1.090 43 N HN 0.952 nan 8.380 nan 0.000 0.592 44 K N 1.609 122.117 120.400 0.180 0.000 2.489 44 K HA 0.115 4.435 4.320 -0.001 0.000 0.278 44 K C -0.123 176.595 176.600 0.197 0.000 1.000 44 K CA 0.362 56.772 56.287 0.206 0.000 1.012 44 K CB 0.320 32.987 32.500 0.278 0.000 0.903 44 K HN 0.163 nan 8.250 nan 0.000 0.485 45 L N 3.686 125.000 121.223 0.150 0.000 2.317 45 L HA 0.364 4.704 4.340 -0.001 0.000 0.281 45 L C -0.101 176.859 176.870 0.150 0.000 1.024 45 L CA -0.349 54.562 54.840 0.118 0.000 0.810 45 L CB 1.570 43.702 42.059 0.122 0.000 1.240 45 L HN 0.743 nan 8.230 nan 0.000 0.427 46 E N 2.279 122.540 120.200 0.102 0.000 2.256 46 E HA 0.154 4.504 4.350 -0.001 0.000 0.268 46 E C -1.823 174.908 176.600 0.218 0.000 0.877 46 E CA -0.804 55.700 56.400 0.172 0.000 0.757 46 E CB 1.564 31.366 29.700 0.170 0.000 1.183 46 E HN 0.509 nan 8.360 nan 0.000 0.418 47 W N 7.054 128.407 121.300 0.088 0.000 2.345 47 W HA 0.223 4.882 4.660 -0.000 0.000 0.308 47 W C 0.155 176.746 176.519 0.120 0.000 1.273 47 W CA -0.133 57.264 57.345 0.087 0.000 1.243 47 W CB 0.690 30.172 29.460 0.037 0.000 1.260 47 W HN 0.718 nan 8.180 nan 0.000 0.509 48 M N 4.568 123.944 119.600 -0.373 0.000 2.412 48 M HA 0.340 4.820 4.480 -0.001 0.000 0.263 48 M C 1.128 176.963 176.300 -0.774 0.000 1.122 48 M CA 1.337 56.415 55.300 -0.371 0.000 1.179 48 M CB -0.109 32.467 32.600 -0.040 0.000 1.335 48 M HN 0.555 nan 8.290 nan 0.000 0.465 49 G N -0.759 107.429 108.800 -1.021 0.000 2.315 49 G HA2 0.412 4.372 3.960 -0.001 0.000 0.294 49 G HA3 0.412 4.372 3.960 -0.001 0.000 0.294 49 G C -2.355 172.392 174.900 -0.256 0.000 1.300 49 G CA -0.677 43.922 45.100 -0.835 0.000 0.843 49 G HN 0.304 nan 8.290 nan 0.000 0.527 50 Y N -1.593 118.628 120.300 -0.131 0.000 2.641 50 Y HA 0.821 5.371 4.550 -0.000 0.000 0.333 50 Y C -1.650 174.218 175.900 -0.054 0.000 1.174 50 Y CA -1.822 56.270 58.100 -0.013 0.000 1.057 50 Y CB 1.065 39.553 38.460 0.046 0.000 1.322 50 Y HN 0.882 nan 8.280 nan 0.000 0.457 51 I N 3.080 123.814 120.570 0.274 0.000 2.530 51 I HA 0.734 4.903 4.170 -0.001 0.000 0.297 51 I C -1.042 175.178 176.117 0.172 0.000 1.011 51 I CA -1.063 60.339 61.300 0.170 0.000 1.107 51 I CB 1.502 39.562 38.000 0.100 0.000 1.285 51 I HN 0.883 nan 8.210 nan 0.000 0.436 52 R N 4.334 124.935 120.500 0.168 0.000 2.604 52 R HA 0.374 4.713 4.340 -0.001 0.000 0.281 52 R C -0.345 175.975 176.300 0.033 0.000 1.020 52 R CA -0.273 55.869 56.100 0.071 0.000 0.899 52 R CB 1.784 32.140 30.300 0.093 0.000 1.205 52 R HN 0.733 nan 8.270 nan 0.000 0.450 53 S N 1.907 117.600 115.700 -0.011 0.000 3.581 53 S HA -0.224 4.246 4.470 -0.001 0.000 0.354 53 S C 0.576 175.174 174.600 -0.003 0.000 1.059 53 S CA 1.151 59.339 58.200 -0.019 0.000 1.060 53 S CB -1.312 61.874 63.200 -0.022 0.000 0.908 53 S HN 0.955 nan 8.310 nan 0.000 0.475 54 S N -2.882 112.820 115.700 0.003 0.000 2.314 54 S HA -0.347 4.123 4.470 -0.001 0.000 0.232 54 S C 1.134 175.756 174.600 0.037 0.000 1.223 54 S CA 2.232 60.445 58.200 0.021 0.000 1.673 54 S CB -1.277 61.932 63.200 0.015 0.000 2.201 54 S HN 1.780 nan 8.310 nan 0.000 0.619 55 V N -2.016 117.916 119.914 0.030 0.000 3.432 55 V HA 0.529 4.649 4.120 -0.001 0.000 0.298 55 V C 0.206 176.316 176.094 0.026 0.000 1.464 55 V CA -0.097 62.221 62.300 0.032 0.000 1.046 55 V CB 0.215 32.052 31.823 0.023 0.000 0.887 55 V HN 0.454 nan 8.190 nan 0.000 0.441 56 I N 3.717 124.309 120.570 0.036 0.000 2.307 56 I HA 0.407 4.577 4.170 -0.001 0.000 0.287 56 I C 0.391 176.500 176.117 -0.013 0.000 1.054 56 I CA 0.066 61.386 61.300 0.033 0.000 1.218 56 I CB 1.277 39.333 38.000 0.093 0.000 1.398 56 I HN 0.374 nan 8.210 nan 0.000 0.475 57 T N 3.664 118.135 114.554 -0.139 0.000 2.859 57 T HA 0.642 4.992 4.350 -0.001 0.000 0.281 57 T C -0.177 174.119 174.700 -0.673 0.000 1.005 57 T CA -0.960 60.903 62.100 -0.395 0.000 1.025 57 T CB 2.041 70.733 68.868 -0.295 0.000 0.977 57 T HN 0.324 nan 8.240 nan 0.000 0.458 58 R N 2.015 121.858 120.500 -1.096 0.000 2.533 58 R HA 0.465 4.804 4.340 -0.001 0.000 0.288 58 R C -1.651 174.079 176.300 -0.951 0.000 1.039 58 R CA -0.607 54.959 56.100 -0.891 0.000 0.909 58 R CB 1.613 31.447 30.300 -0.776 0.000 1.195 58 R HN 0.769 nan 8.270 nan 0.000 0.438 59 Y N -0.106 120.100 120.300 -0.157 0.000 2.630 59 Y HA 0.379 4.929 4.550 -0.000 0.000 0.337 59 Y C 0.804 176.676 175.900 -0.046 0.000 1.051 59 Y CA -1.210 56.745 58.100 -0.243 0.000 1.121 59 Y CB 1.091 39.461 38.460 -0.151 0.000 1.299 59 Y HN 0.365 nan 8.280 nan 0.000 0.498 60 N N 1.888 120.634 118.700 0.077 0.000 2.497 60 N HA 0.154 4.893 4.740 -0.001 0.000 0.271 60 N C -2.069 173.553 175.510 0.186 0.000 1.142 60 N CA -1.588 51.613 53.050 0.251 0.000 0.965 60 N CB 1.439 40.039 38.487 0.189 0.000 1.077 60 N HN 0.311 nan 8.380 nan 0.000 0.462 61 P HA -0.127 nan 4.420 nan 0.000 0.216 61 P C 1.271 178.628 177.300 0.094 0.000 1.150 61 P CA 1.311 64.486 63.100 0.124 0.000 0.837 61 P CB 0.140 31.907 31.700 0.110 0.000 0.786 62 S N -0.503 115.261 115.700 0.106 0.000 2.419 62 S HA -0.113 4.357 4.470 -0.001 0.000 0.233 62 S C 1.699 176.341 174.600 0.069 0.000 1.016 62 S CA 1.013 59.266 58.200 0.088 0.000 0.974 62 S CB -1.599 61.666 63.200 0.108 0.000 0.786 62 S HN 0.123 nan 8.310 nan 0.000 0.492 63 L N 0.897 122.157 121.223 0.062 0.000 2.650 63 L HA 0.155 4.495 4.340 -0.001 0.000 0.235 63 L C 1.050 177.915 176.870 -0.008 0.000 1.149 63 L CA -0.022 54.833 54.840 0.026 0.000 0.887 63 L CB -0.771 41.286 42.059 -0.003 0.000 1.021 63 L HN 0.287 nan 8.230 nan 0.000 0.441 64 K N -0.069 120.339 120.400 0.012 0.000 2.020 64 K HA -0.306 4.014 4.320 -0.001 0.000 0.142 64 K C 0.931 177.511 176.600 -0.035 0.000 1.458 64 K CA 1.712 58.000 56.287 0.001 0.000 0.544 64 K CB -1.307 31.192 32.500 -0.001 0.000 0.566 64 K HN 0.351 nan 8.250 nan 0.000 0.927 65 S N 1.018 116.690 115.700 -0.046 0.000 2.574 65 S HA 0.161 4.631 4.470 -0.001 0.000 0.242 65 S C 0.859 175.396 174.600 -0.106 0.000 0.982 65 S CA 0.051 58.205 58.200 -0.076 0.000 0.977 65 S CB 0.015 63.190 63.200 -0.041 0.000 0.814 65 S HN 0.498 nan 8.310 nan 0.000 0.464 66 R N 0.593 121.028 120.500 -0.108 0.000 2.334 66 R HA 0.487 4.826 4.340 -0.001 0.000 0.216 66 R C 0.449 176.654 176.300 -0.159 0.000 0.905 66 R CA -0.278 55.757 56.100 -0.108 0.000 1.064 66 R CB -0.024 30.236 30.300 -0.065 0.000 1.046 66 R HN 0.479 nan 8.270 nan 0.000 0.508 67 I N 0.910 121.331 120.570 -0.248 0.000 2.460 67 I HA 0.338 4.508 4.170 -0.001 0.000 0.298 67 I C -1.136 174.654 176.117 -0.545 0.000 0.989 67 I CA -0.755 60.341 61.300 -0.340 0.000 1.173 67 I CB 2.071 39.870 38.000 -0.336 0.000 1.338 67 I HN 0.125 nan 8.210 nan 0.000 0.456 68 S N 7.546 123.009 115.700 -0.395 0.000 2.614 68 S HA 0.590 5.060 4.470 -0.001 0.000 0.275 68 S C -1.168 173.413 174.600 -0.031 0.000 1.161 68 S CA -0.618 57.417 58.200 -0.275 0.000 0.969 68 S CB 1.113 64.228 63.200 -0.142 0.000 1.059 68 S HN 0.511 nan 8.310 nan 0.000 0.482 69 I N 4.734 125.441 120.570 0.228 0.000 2.410 69 I HA 0.418 4.588 4.170 -0.001 0.000 0.286 69 I C 0.522 176.826 176.117 0.312 0.000 1.009 69 I CA -0.328 61.169 61.300 0.328 0.000 1.111 69 I CB 2.052 40.344 38.000 0.487 0.000 1.262 69 I HN 0.826 nan 8.210 nan 0.000 0.443 70 T N 2.436 117.186 114.554 0.326 0.000 2.718 70 T HA 0.801 5.151 4.350 -0.001 0.000 0.267 70 T C -0.677 174.241 174.700 0.364 0.000 0.957 70 T CA -0.666 61.620 62.100 0.310 0.000 1.025 70 T CB 2.084 71.122 68.868 0.282 0.000 1.355 70 T HN 0.653 nan 8.240 nan 0.000 0.572 71 Q N -0.706 119.291 119.800 0.327 0.000 2.630 71 Q HA 0.537 4.877 4.340 -0.001 0.000 0.295 71 Q C -2.302 173.875 176.000 0.295 0.000 0.944 71 Q CA -0.964 54.975 55.803 0.226 0.000 0.766 71 Q CB 1.739 30.561 28.738 0.140 0.000 1.471 71 Q HN 0.601 nan 8.270 nan 0.000 0.416 72 D N 0.494 121.024 120.400 0.218 0.000 2.421 72 D HA 0.263 4.903 4.640 -0.001 0.000 0.254 72 D C -0.102 176.267 176.300 0.114 0.000 1.238 72 D CA -0.332 53.809 54.000 0.235 0.000 0.919 72 D CB 2.037 43.069 40.800 0.387 0.000 1.152 72 D HN 0.652 nan 8.370 nan 0.000 0.552 73 T N 1.196 115.800 114.554 0.084 0.000 2.708 73 T HA -0.162 4.188 4.350 -0.001 0.000 0.266 73 T C 2.000 176.723 174.700 0.039 0.000 1.037 73 T CA 1.880 64.007 62.100 0.045 0.000 1.146 73 T CB -0.083 68.804 68.868 0.031 0.000 0.865 73 T HN 0.543 nan 8.240 nan 0.000 0.435 74 S N 2.028 117.758 115.700 0.050 0.000 2.387 74 S HA -0.163 4.306 4.470 -0.001 0.000 0.230 74 S C 1.836 176.462 174.600 0.044 0.000 1.035 74 S CA 1.121 59.346 58.200 0.041 0.000 1.014 74 S CB -0.385 62.841 63.200 0.043 0.000 0.836 74 S HN 0.540 nan 8.310 nan 0.000 0.466 75 K N 0.574 121.013 120.400 0.065 0.000 2.379 75 K HA 0.215 4.535 4.320 -0.001 0.000 0.194 75 K C 0.257 176.884 176.600 0.045 0.000 1.031 75 K CA 0.329 56.655 56.287 0.065 0.000 1.037 75 K CB -0.132 32.432 32.500 0.107 0.000 0.824 75 K HN 0.413 nan 8.250 nan 0.000 0.516 76 N N 2.410 121.132 118.700 0.036 0.000 2.726 76 N HA -0.166 4.574 4.740 -0.001 0.000 0.253 76 N C -1.596 173.918 175.510 0.007 0.000 1.059 76 N CA 0.716 53.776 53.050 0.016 0.000 0.701 76 N CB -0.887 37.604 38.487 0.006 0.000 0.899 76 N HN 0.448 nan 8.380 nan 0.000 0.548 77 Q N -0.305 119.470 119.800 -0.043 0.000 2.345 77 Q HA 0.604 4.943 4.340 -0.001 0.000 0.275 77 Q C -0.700 175.027 176.000 -0.455 0.000 1.063 77 Q CA -1.128 54.556 55.803 -0.198 0.000 0.819 77 Q CB 1.195 29.788 28.738 -0.242 0.000 1.356 77 Q HN 0.189 nan 8.270 nan 0.000 0.418 78 F N -0.346 119.271 119.950 -0.557 0.000 2.523 78 F HA 0.876 5.403 4.527 -0.000 0.000 0.329 78 F C -1.250 174.220 175.800 -0.551 0.000 1.061 78 F CA -1.447 56.257 58.000 -0.494 0.000 0.967 78 F CB 0.877 39.841 39.000 -0.060 0.000 1.218 78 F HN 0.448 nan 8.300 nan 0.000 0.480 79 F N 1.265 121.412 119.950 0.327 0.000 2.593 79 F HA 0.703 5.230 4.527 -0.000 0.000 0.320 79 F C -0.929 174.822 175.800 -0.081 0.000 1.060 79 F CA -1.174 56.876 58.000 0.084 0.000 0.940 79 F CB 1.899 40.894 39.000 -0.009 0.000 1.268 79 F HN 0.590 nan 8.300 nan 0.000 0.475 80 L N 1.963 122.933 121.223 -0.423 0.000 2.362 80 L HA 0.584 4.923 4.340 -0.001 0.000 0.275 80 L C -1.033 175.578 176.870 -0.432 0.000 0.998 80 L CA -0.149 54.239 54.840 -0.754 0.000 0.820 80 L CB 1.726 42.754 42.059 -1.720 0.000 1.270 80 L HN 0.729 nan 8.230 nan 0.000 0.415 81 Q N 4.227 123.854 119.800 -0.289 0.000 2.372 81 Q HA 0.844 5.183 4.340 -0.001 0.000 0.273 81 Q C -1.839 174.035 176.000 -0.211 0.000 1.078 81 Q CA -0.666 55.000 55.803 -0.227 0.000 0.806 81 Q CB 2.614 31.259 28.738 -0.155 0.000 1.332 81 Q HN 0.827 nan 8.270 nan 0.000 0.435 82 V N -1.148 118.763 119.914 -0.005 0.000 3.045 82 V HA 0.673 4.793 4.120 -0.001 0.000 0.261 82 V C -1.196 174.916 176.094 0.030 0.000 1.836 82 V CA -0.243 62.068 62.300 0.018 0.000 0.950 82 V CB 1.130 32.962 31.823 0.016 0.000 1.363 82 V HN 0.954 nan 8.190 nan 0.000 0.454 83 T N -2.115 112.468 114.554 0.049 0.000 2.864 83 T HA 0.605 4.955 4.350 -0.001 0.000 0.289 83 T C 1.253 175.995 174.700 0.071 0.000 1.082 83 T CA 0.221 62.350 62.100 0.048 0.000 1.009 83 T CB 1.305 70.195 68.868 0.036 0.000 1.234 83 T HN 2.322 nan 8.240 nan 0.000 0.526 84 T N -1.086 113.508 114.554 0.067 0.000 2.778 84 T HA -0.165 4.185 4.350 -0.001 0.000 0.269 84 T C 1.377 176.135 174.700 0.097 0.000 1.050 84 T CA 1.504 63.655 62.100 0.086 0.000 1.137 84 T CB -0.794 68.117 68.868 0.071 0.000 0.860 84 T HN 0.660 nan 8.240 nan 0.000 0.468 85 E N 1.410 121.651 120.200 0.068 0.000 2.331 85 E HA -0.118 4.232 4.350 -0.001 0.000 0.199 85 E C 1.348 178.045 176.600 0.161 0.000 1.008 85 E CA 1.001 57.428 56.400 0.044 0.000 0.843 85 E CB -0.255 29.444 29.700 -0.001 0.000 0.761 85 E HN 0.723 nan 8.360 nan 0.000 0.507 86 D N 0.493 121.017 120.400 0.207 0.000 2.339 86 D HA -0.006 4.634 4.640 -0.001 0.000 0.217 86 D C 0.102 176.608 176.300 0.344 0.000 1.050 86 D CA 0.228 54.414 54.000 0.311 0.000 0.856 86 D CB 0.225 41.156 40.800 0.218 0.000 0.922 86 D HN -0.043 nan 8.370 nan 0.000 0.518 87 T N 1.561 116.285 114.554 0.283 0.000 2.867 87 T HA 0.401 4.751 4.350 -0.001 0.000 0.297 87 T C 0.246 175.120 174.700 0.290 0.000 0.989 87 T CA 0.125 62.377 62.100 0.255 0.000 1.159 87 T CB 0.888 69.878 68.868 0.202 0.000 0.928 87 T HN 0.189 nan 8.240 nan 0.000 0.538 88 A N 3.205 126.153 122.820 0.213 0.000 2.452 88 A HA 0.578 4.898 4.320 -0.001 0.000 0.294 88 A C -0.470 177.124 177.584 0.016 0.000 1.010 88 A CA -1.009 51.046 52.037 0.029 0.000 0.613 88 A CB 0.630 19.429 19.000 -0.336 0.000 1.363 88 A HN 0.552 nan 8.150 nan 0.000 0.463 89 T N 1.408 115.896 114.554 -0.111 0.000 2.767 89 T HA 0.577 4.927 4.350 -0.001 0.000 0.288 89 T C -1.290 173.258 174.700 -0.253 0.000 0.963 89 T CA 0.519 62.550 62.100 -0.115 0.000 1.019 89 T CB -0.054 68.717 68.868 -0.161 0.000 0.923 89 T HN 0.333 nan 8.240 nan 0.000 0.468 90 Y N 2.616 122.801 120.300 -0.191 0.000 2.335 90 Y HA 0.476 5.026 4.550 -0.001 0.000 0.339 90 Y C -0.254 175.610 175.900 -0.061 0.000 0.987 90 Y CA -1.045 57.042 58.100 -0.020 0.000 1.140 90 Y CB 0.652 39.170 38.460 0.098 0.000 1.173 90 Y HN 0.579 nan 8.280 nan 0.000 0.486 91 Y N 1.615 122.122 120.300 0.344 0.000 2.487 91 Y HA 0.626 5.175 4.550 -0.001 0.000 0.337 91 Y C 0.139 176.097 175.900 0.096 0.000 1.076 91 Y CA -1.251 57.017 58.100 0.279 0.000 1.115 91 Y CB 1.416 40.131 38.460 0.425 0.000 1.235 91 Y HN 0.652 nan 8.280 nan 0.000 0.468 92 c N 0.423 119.036 118.600 0.021 0.000 2.561 92 c HA 1.046 5.616 4.570 -0.001 0.000 0.319 92 c C -0.211 173.739 174.090 -0.233 0.000 1.198 92 c CA -0.877 55.224 56.329 -0.381 0.000 1.665 92 c CB 0.544 42.552 42.510 -0.836 0.000 2.258 92 c HN 1.063 nan 8.230 nan 0.000 0.493 93 A N 1.910 124.534 122.820 -0.325 0.000 2.602 93 A HA 0.891 5.211 4.320 -0.001 0.000 0.290 93 A C -1.229 176.175 177.584 -0.301 0.000 1.114 93 A CA -0.672 51.057 52.037 -0.513 0.000 0.683 93 A CB 1.345 19.576 19.000 -1.282 0.000 1.281 93 A HN 1.001 nan 8.150 nan 0.000 0.416 94 R N 0.817 121.132 120.500 -0.310 0.000 2.337 94 R HA 0.544 4.883 4.340 -0.001 0.000 0.319 94 R C -1.961 174.237 176.300 -0.170 0.000 0.954 94 R CA -0.193 55.781 56.100 -0.210 0.000 0.840 94 R CB 0.598 30.730 30.300 -0.280 0.000 1.164 94 R HN 0.694 nan 8.270 nan 0.000 0.472 95 Y N 2.337 122.545 120.300 -0.154 0.000 2.342 95 Y HA 0.170 4.720 4.550 -0.001 0.000 0.334 95 Y C 0.344 176.250 175.900 0.009 0.000 1.067 95 Y CA -0.269 57.780 58.100 -0.084 0.000 1.128 95 Y CB 1.517 39.908 38.460 -0.115 0.000 1.200 95 Y HN 0.681 nan 8.280 nan 0.000 0.464 96 D N -0.162 120.382 120.400 0.240 0.000 2.494 96 D HA 0.077 4.716 4.640 -0.001 0.000 0.259 96 D C 0.820 177.179 176.300 0.099 0.000 1.109 96 D CA -0.610 53.545 54.000 0.258 0.000 1.040 96 D CB 0.201 41.217 40.800 0.361 0.000 1.175 96 D HN 0.513 nan 8.370 nan 0.000 0.584 97 Y N -0.383 119.846 120.300 -0.118 0.000 2.102 97 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 97 Y C 1.228 176.940 175.900 -0.313 0.000 1.178 97 Y CA 1.766 59.677 58.100 -0.315 0.000 1.146 97 Y CB -0.293 37.824 38.460 -0.572 0.000 0.968 97 Y HN 0.449 nan 8.280 nan 0.000 0.504 98 Y N -0.152 120.199 120.300 0.085 0.000 2.490 98 Y HA 0.305 4.854 4.550 -0.001 0.000 0.281 98 Y C 1.321 177.229 175.900 0.014 0.000 1.174 98 Y CA 0.293 58.409 58.100 0.026 0.000 1.295 98 Y CB -0.066 38.461 38.460 0.112 0.000 1.062 98 Y HN 0.188 nan 8.280 nan 0.000 0.522 99 G N -0.067 108.826 108.800 0.155 0.000 2.956 99 G HA2 0.152 4.112 3.960 -0.001 0.000 0.263 99 G HA3 0.152 4.112 3.960 -0.001 0.000 0.263 99 G C 0.186 175.182 174.900 0.159 0.000 1.090 99 G CA -0.209 45.025 45.100 0.222 0.000 1.185 99 G HN 0.751 nan 8.290 nan 0.000 0.566 100 G N -0.522 108.193 108.800 -0.141 0.000 3.198 100 G HA2 0.597 4.556 3.960 -0.001 0.000 0.166 100 G HA3 0.597 4.556 3.960 -0.001 0.000 0.166 100 G C -0.171 174.557 174.900 -0.286 0.000 1.134 100 G CA 0.415 45.346 45.100 -0.281 0.000 0.941 100 G HN 0.127 nan 8.290 nan 0.000 0.639 101 D N 0.234 120.282 120.400 -0.587 0.000 2.388 101 D HA 0.183 4.822 4.640 -0.001 0.000 0.221 101 D C -0.361 175.793 176.300 -0.244 0.000 1.133 101 D CA -0.018 53.781 54.000 -0.335 0.000 0.831 101 D CB 0.301 40.913 40.800 -0.312 0.000 0.962 101 D HN 0.185 nan 8.370 nan 0.000 0.502 102 Y N 0.024 120.345 120.300 0.035 0.000 2.735 102 Y HA 0.226 4.776 4.550 -0.001 0.000 0.354 102 Y C -0.269 175.582 175.900 -0.082 0.000 1.288 102 Y CA -0.786 57.281 58.100 -0.054 0.000 1.836 102 Y CB -0.881 37.462 38.460 -0.194 0.000 1.920 102 Y HN -0.126 nan 8.280 nan 0.000 0.438 103 W N -0.293 121.019 121.300 0.020 0.000 2.819 103 W HA 0.657 5.317 4.660 -0.001 0.000 0.337 103 W C 0.531 177.094 176.519 0.072 0.000 1.077 103 W CA -1.251 56.109 57.345 0.026 0.000 1.226 103 W CB 1.649 31.088 29.460 -0.035 0.000 1.419 103 W HN 0.362 nan 8.180 nan 0.000 0.502 104 G N 0.763 109.773 108.800 0.350 0.000 2.599 104 G HA2 0.134 4.093 3.960 -0.001 0.000 0.264 104 G HA3 0.134 4.093 3.960 -0.001 0.000 0.264 104 G C 0.264 175.375 174.900 0.352 0.000 1.200 104 G CA -0.415 44.839 45.100 0.258 0.000 0.896 104 G HN 0.634 nan 8.290 nan 0.000 0.536 105 Q N -0.288 119.644 119.800 0.220 0.000 2.472 105 Q HA 0.226 4.566 4.340 -0.001 0.000 0.208 105 Q C 1.174 177.287 176.000 0.189 0.000 0.958 105 Q CA 0.582 56.508 55.803 0.205 0.000 0.932 105 Q CB 0.188 28.989 28.738 0.105 0.000 1.007 105 Q HN 1.006 nan 8.270 nan 0.000 0.508 106 G N 0.897 109.741 108.800 0.073 0.000 2.785 106 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.686 106 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.686 106 G C -0.741 174.053 174.900 -0.176 0.000 1.155 106 G CA -0.256 44.617 45.100 -0.379 0.000 0.760 106 G HN 0.043 nan 8.290 nan 0.000 0.624 107 T N 0.310 114.780 114.554 -0.140 0.000 2.890 107 T HA 0.655 5.004 4.350 -0.001 0.000 0.295 107 T C 0.447 175.141 174.700 -0.010 0.000 0.993 107 T CA 0.663 62.737 62.100 -0.044 0.000 0.979 107 T CB 1.108 69.979 68.868 0.006 0.000 0.967 107 T HN 1.867 nan 8.240 nan 0.000 0.441 108 S N 3.819 119.501 115.700 -0.029 0.000 2.549 108 S HA 0.589 5.059 4.470 -0.001 0.000 0.279 108 S C -0.379 174.229 174.600 0.013 0.000 1.321 108 S CA -0.339 57.865 58.200 0.006 0.000 1.054 108 S CB 0.163 63.347 63.200 -0.028 0.000 0.899 108 S HN 0.620 nan 8.310 nan 0.000 0.497 109 V N 4.626 124.586 119.914 0.077 0.000 2.638 109 V HA 0.489 4.608 4.120 -0.001 0.000 0.306 109 V C -0.173 175.962 176.094 0.068 0.000 1.052 109 V CA -0.772 61.544 62.300 0.027 0.000 0.885 109 V CB 2.067 33.864 31.823 -0.043 0.000 0.999 109 V HN 0.964 nan 8.190 nan 0.000 0.424 110 T N 3.603 118.170 114.554 0.021 0.000 2.829 110 T HA 0.600 4.950 4.350 -0.001 0.000 0.280 110 T C -0.493 174.252 174.700 0.076 0.000 0.999 110 T CA -0.467 61.668 62.100 0.058 0.000 0.983 110 T CB 1.877 70.745 68.868 0.000 0.000 0.968 110 T HN 0.354 nan 8.240 nan 0.000 0.446 111 V N 3.020 123.003 119.914 0.116 0.000 2.334 111 V HA 0.755 4.874 4.120 -0.001 0.000 0.281 111 V C 0.010 176.187 176.094 0.139 0.000 1.016 111 V CA -0.245 62.118 62.300 0.105 0.000 0.832 111 V CB 0.979 32.859 31.823 0.095 0.000 0.999 111 V HN 0.963 nan 8.190 nan 0.000 0.439 112 S N 2.985 118.777 115.700 0.153 0.000 2.611 112 S HA 0.415 4.884 4.470 -0.001 0.000 0.268 112 S C 0.645 175.328 174.600 0.139 0.000 1.156 112 S CA 0.007 58.311 58.200 0.173 0.000 0.817 112 S CB 2.215 65.606 63.200 0.319 0.000 1.122 112 S HN 0.477 nan 8.310 nan 0.000 0.466 113 S N 1.010 116.762 115.700 0.086 0.000 2.470 113 S HA 0.374 4.843 4.470 -0.001 0.000 0.222 113 S C 0.990 175.617 174.600 0.045 0.000 1.024 113 S CA 0.426 58.657 58.200 0.052 0.000 0.931 113 S CB -0.259 62.950 63.200 0.016 0.000 0.791 113 S HN 1.024 nan 8.310 nan 0.000 0.513 114 A N 2.560 125.385 122.820 0.008 0.000 2.547 114 A HA 0.210 4.530 4.320 -0.001 0.000 0.233 114 A C 0.392 178.035 177.584 0.098 0.000 1.067 114 A CA 0.263 52.247 52.037 -0.089 0.000 0.763 114 A CB 0.203 18.882 19.000 -0.535 0.000 1.007 114 A HN 0.130 nan 8.150 nan 0.000 0.506 115 K N 1.136 121.576 120.400 0.066 0.000 2.118 115 K HA 0.330 4.650 4.320 -0.001 0.000 0.267 115 K C 0.194 176.966 176.600 0.287 0.000 0.991 115 K CA -0.204 56.171 56.287 0.148 0.000 0.916 115 K CB 0.726 33.273 32.500 0.078 0.000 1.041 115 K HN 0.707 nan 8.250 nan 0.000 0.455 116 T N 1.894 116.609 114.554 0.269 0.000 2.940 116 T HA 0.110 4.460 4.350 -0.001 0.000 0.309 116 T C -0.056 174.807 174.700 0.271 0.000 1.056 116 T CA 0.464 62.747 62.100 0.304 0.000 1.137 116 T CB 0.213 69.192 68.868 0.185 0.000 0.976 116 T HN 0.374 nan 8.240 nan 0.000 0.547 117 T N 5.791 120.542 114.554 0.328 0.000 3.011 117 T HA 0.404 4.754 4.350 -0.001 0.000 0.303 117 T C -2.621 172.178 174.700 0.165 0.000 0.997 117 T CA -1.035 61.193 62.100 0.213 0.000 1.007 117 T CB 1.926 70.895 68.868 0.169 0.000 1.017 117 T HN 0.343 nan 8.240 nan 0.000 0.443 118 P HA 0.298 nan 4.420 nan 0.000 0.272 118 P C -2.731 174.559 177.300 -0.017 0.000 1.223 118 P CA -1.418 61.718 63.100 0.060 0.000 0.784 118 P CB 0.058 31.811 31.700 0.087 0.000 0.923 119 P HA 0.141 nan 4.420 nan 0.000 0.281 119 P C -0.655 176.595 177.300 -0.084 0.000 1.264 119 P CA -0.377 62.710 63.100 -0.022 0.000 0.824 119 P CB 0.879 32.527 31.700 -0.087 0.000 1.092 120 S N -0.199 115.420 115.700 -0.134 0.000 2.472 120 S HA 0.524 4.994 4.470 -0.001 0.000 0.303 120 S C -0.253 174.046 174.600 -0.501 0.000 1.099 120 S CA -0.754 57.266 58.200 -0.300 0.000 1.077 120 S CB 0.906 63.912 63.200 -0.323 0.000 1.031 120 S HN 0.221 nan 8.310 nan 0.000 0.487 121 V N 3.588 123.223 119.914 -0.465 0.000 2.398 121 V HA 0.449 4.568 4.120 -0.001 0.000 0.286 121 V C -1.378 174.474 176.094 -0.404 0.000 1.026 121 V CA -0.615 61.453 62.300 -0.387 0.000 0.868 121 V CB 0.365 32.066 31.823 -0.203 0.000 0.982 121 V HN 0.877 nan 8.190 nan 0.000 0.443 122 Y N 5.905 126.220 120.300 0.024 0.000 2.364 122 Y HA 0.538 5.088 4.550 -0.001 0.000 0.340 122 Y C -2.131 173.797 175.900 0.047 0.000 0.975 122 Y CA -3.275 54.846 58.100 0.035 0.000 1.089 122 Y CB 1.790 40.273 38.460 0.038 0.000 1.192 122 Y HN 0.431 nan 8.280 nan 0.000 0.454 123 P HA 0.235 nan 4.420 nan 0.000 0.274 123 P C -0.878 176.520 177.300 0.163 0.000 1.231 123 P CA -0.164 63.039 63.100 0.172 0.000 0.790 123 P CB 1.620 33.418 31.700 0.163 0.000 0.951 124 L N 1.540 122.850 121.223 0.145 0.000 2.366 124 L HA 0.569 4.909 4.340 -0.001 0.000 0.266 124 L C 0.293 177.191 176.870 0.046 0.000 1.010 124 L CA -0.627 54.272 54.840 0.098 0.000 0.879 124 L CB 1.309 43.426 42.059 0.097 0.000 1.228 124 L HN 0.400 nan 8.230 nan 0.000 0.439 125 A N 4.873 127.729 122.820 0.060 0.000 2.330 125 A HA 0.973 5.293 4.320 -0.001 0.000 0.329 125 A C -2.430 175.183 177.584 0.048 0.000 1.135 125 A CA -1.311 50.754 52.037 0.048 0.000 0.817 125 A CB 0.856 19.964 19.000 0.181 0.000 1.269 125 A HN 0.419 nan 8.150 nan 0.000 0.469 126 P HA 0.210 nan 4.420 nan 0.000 0.274 126 P C 0.863 178.213 177.300 0.083 0.000 1.237 126 P CA 0.177 63.310 63.100 0.055 0.000 0.793 126 P CB 0.937 32.672 31.700 0.059 0.000 0.977 127 G N 0.616 109.451 108.800 0.057 0.000 2.408 127 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.217 127 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.217 127 G C 0.736 175.671 174.900 0.058 0.000 1.150 127 G CA 1.581 46.712 45.100 0.052 0.000 0.776 127 G HN 0.850 nan 8.290 nan 0.000 0.542 128 T N -3.651 110.939 114.554 0.061 0.000 2.628 128 T HA 0.662 5.012 4.350 -0.001 0.000 0.274 128 T C -0.468 174.274 174.700 0.070 0.000 1.154 128 T CA 0.291 62.425 62.100 0.058 0.000 1.144 128 T CB 1.086 69.977 68.868 0.038 0.000 1.734 128 T HN 0.765 nan 8.240 nan 0.000 0.449 129 A N 0.069 122.923 122.820 0.056 0.000 2.312 129 A HA 1.052 5.372 4.320 -0.001 0.000 0.310 129 A C 0.009 177.622 177.584 0.047 0.000 1.139 129 A CA -0.359 51.716 52.037 0.062 0.000 0.886 129 A CB 0.898 19.932 19.000 0.057 0.000 1.350 129 A HN 1.916 nan 8.150 nan 0.000 0.479 134 K N 0.652 121.072 120.400 0.034 0.000 2.136 134 K HA 0.338 4.657 4.320 -0.001 0.000 0.237 134 K C 0.890 177.509 176.600 0.032 0.000 1.048 134 K CA 0.421 56.733 56.287 0.041 0.000 0.880 134 K CB 1.128 33.651 32.500 0.039 0.000 1.105 134 K HN 0.803 nan 8.250 nan 0.000 0.507 135 S N -0.145 115.577 115.700 0.035 0.000 3.697 135 S HA -0.169 4.301 4.470 -0.001 0.000 0.388 135 S C -0.219 174.395 174.600 0.024 0.000 0.941 135 S CA 0.780 58.996 58.200 0.028 0.000 1.247 135 S CB -1.164 62.048 63.200 0.020 0.000 0.904 135 S HN 0.742 nan 8.310 nan 0.000 0.518 136 S N 0.536 116.253 115.700 0.028 0.000 3.813 136 S HA 0.780 5.250 4.470 -0.001 0.000 0.309 136 S C -0.850 173.763 174.600 0.021 0.000 1.136 136 S CA -1.041 57.171 58.200 0.021 0.000 1.190 136 S CB 0.523 63.734 63.200 0.018 0.000 1.582 136 S HN 0.267 nan 8.310 nan 0.000 0.647 137 M N 2.022 121.629 119.600 0.012 0.000 2.268 137 M HA 0.672 5.152 4.480 -0.001 0.000 0.344 137 M C -0.950 175.348 176.300 -0.005 0.000 1.106 137 M CA -0.745 54.556 55.300 0.001 0.000 1.010 137 M CB 1.335 33.929 32.600 -0.010 0.000 1.649 137 M HN 0.637 nan 8.290 nan 0.000 0.443 138 V N 3.374 123.277 119.914 -0.019 0.000 2.555 138 V HA 0.648 4.767 4.120 -0.001 0.000 0.302 138 V C -0.569 175.437 176.094 -0.146 0.000 1.038 138 V CA -0.128 62.142 62.300 -0.051 0.000 0.887 138 V CB 2.183 34.011 31.823 0.009 0.000 0.991 138 V HN 0.933 nan 8.190 nan 0.000 0.434 139 T N 8.205 122.662 114.554 -0.162 0.000 2.771 139 T HA 0.608 4.958 4.350 -0.001 0.000 0.281 139 T C -0.260 174.272 174.700 -0.279 0.000 0.982 139 T CA -0.156 61.828 62.100 -0.193 0.000 0.978 139 T CB 0.928 69.734 68.868 -0.102 0.000 0.930 139 T HN 0.540 nan 8.240 nan 0.000 0.447 140 L N 1.701 122.710 121.223 -0.356 0.000 2.299 140 L HA 0.979 5.318 4.340 -0.001 0.000 0.268 140 L C 0.730 177.509 176.870 -0.151 0.000 1.012 140 L CA -0.962 53.664 54.840 -0.357 0.000 0.816 140 L CB 1.820 43.555 42.059 -0.539 0.000 1.355 140 L HN 0.810 nan 8.230 nan 0.000 0.457 141 G N -1.049 107.789 108.800 0.062 0.000 2.559 141 G HA2 0.533 4.493 3.960 -0.001 0.000 0.291 141 G HA3 0.533 4.493 3.960 -0.001 0.000 0.291 141 G C -2.318 172.823 174.900 0.402 0.000 1.424 141 G CA -0.307 44.972 45.100 0.298 0.000 0.786 141 G HN 0.602 nan 8.290 nan 0.000 0.485 142 c N -0.675 118.129 118.600 0.340 0.000 2.888 142 c HA 0.753 5.322 4.570 -0.001 0.000 0.308 142 c C -1.116 173.057 174.090 0.138 0.000 1.213 142 c CA -0.583 55.846 56.329 0.167 0.000 1.461 142 c CB 1.348 43.834 42.510 -0.039 0.000 1.934 142 c HN 0.825 nan 8.230 nan 0.000 0.474 143 L N 3.780 125.071 121.223 0.114 0.000 2.345 143 L HA 0.665 5.004 4.340 -0.001 0.000 0.274 143 L C -0.758 176.139 176.870 0.046 0.000 0.999 143 L CA 0.008 54.923 54.840 0.125 0.000 0.849 143 L CB 1.272 43.454 42.059 0.205 0.000 1.220 143 L HN 0.492 nan 8.230 nan 0.000 0.422 144 V N 5.573 125.523 119.914 0.059 0.000 2.368 144 V HA 0.451 4.571 4.120 -0.001 0.000 0.266 144 V C 0.155 176.354 176.094 0.176 0.000 1.045 144 V CA -0.454 61.869 62.300 0.038 0.000 0.899 144 V CB 0.940 32.766 31.823 0.005 0.000 1.006 144 V HN 0.740 nan 8.190 nan 0.000 0.470 145 K N 3.375 123.838 120.400 0.104 0.000 2.375 145 K HA 0.626 4.945 4.320 -0.001 0.000 0.249 145 K C 0.531 177.196 176.600 0.110 0.000 0.942 145 K CA -0.046 56.320 56.287 0.132 0.000 0.806 145 K CB 1.897 34.476 32.500 0.132 0.000 1.227 145 K HN 0.882 nan 8.250 nan 0.000 0.430 146 G N 3.258 112.082 108.800 0.040 0.000 2.333 146 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.296 146 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.296 146 G C -0.755 174.170 174.900 0.041 0.000 1.059 146 G CA 1.074 46.171 45.100 -0.005 0.000 1.050 146 G HN 0.608 nan 8.290 nan 0.000 0.508 147 Y N -2.176 118.140 120.300 0.026 0.000 2.621 147 Y HA 0.901 5.451 4.550 -0.001 0.000 0.334 147 Y C -0.390 175.645 175.900 0.224 0.000 1.074 147 Y CA -3.066 55.008 58.100 -0.043 0.000 1.149 147 Y CB 1.510 39.771 38.460 -0.332 0.000 1.302 147 Y HN 0.554 nan 8.280 nan 0.000 0.501 148 F N 2.103 122.172 119.950 0.198 0.000 2.680 148 F HA 0.509 5.035 4.527 -0.000 0.000 0.315 148 F C -3.143 172.912 175.800 0.426 0.000 1.099 148 F CA -1.786 56.404 58.000 0.316 0.000 1.033 148 F CB 1.945 41.021 39.000 0.127 0.000 1.285 148 F HN 0.462 nan 8.300 nan 0.000 0.457 149 P HA 0.248 nan 4.420 nan 0.000 0.301 149 P C -0.873 176.446 177.300 0.031 0.000 1.309 149 P CA -0.243 62.422 63.100 -0.724 0.000 0.782 149 P CB 1.177 32.362 31.700 -0.858 0.000 1.282 150 E N 0.300 120.410 120.200 -0.149 0.000 2.408 150 E HA 0.188 4.538 4.350 -0.001 0.000 0.259 150 E C -1.730 174.841 176.600 -0.047 0.000 1.110 150 E CA -0.837 55.501 56.400 -0.102 0.000 0.929 150 E CB -0.104 29.373 29.700 -0.372 0.000 0.971 150 E HN 0.438 nan 8.360 nan 0.000 0.438 151 P HA 0.414 nan 4.420 nan 0.000 0.319 151 P C -1.023 176.272 177.300 -0.008 0.000 1.291 151 P CA -0.569 62.527 63.100 -0.007 0.000 0.817 151 P CB 1.585 33.260 31.700 -0.043 0.000 1.349 152 V N -0.886 118.964 119.914 -0.107 0.000 3.007 152 V HA 0.620 4.740 4.120 -0.001 0.000 0.311 152 V C -0.893 175.120 176.094 -0.135 0.000 1.120 152 V CA -0.414 61.767 62.300 -0.197 0.000 0.980 152 V CB 2.296 33.789 31.823 -0.550 0.000 1.033 152 V HN 0.946 nan 8.190 nan 0.000 0.429 153 T N 2.239 116.719 114.554 -0.124 0.000 2.841 153 T HA 0.824 5.174 4.350 -0.001 0.000 0.285 153 T C -0.843 173.785 174.700 -0.119 0.000 0.991 153 T CA -0.493 61.550 62.100 -0.095 0.000 0.966 153 T CB 1.407 70.233 68.868 -0.071 0.000 0.962 153 T HN 0.512 nan 8.240 nan 0.000 0.438 163 S N -0.773 114.960 115.700 0.054 0.000 3.261 163 S HA -0.162 4.308 4.470 -0.001 0.000 0.287 163 S C 1.291 175.910 174.600 0.031 0.000 1.281 163 S CA 2.009 60.224 58.200 0.024 0.000 1.053 163 S CB -1.279 61.935 63.200 0.022 0.000 1.251 163 S HN 1.148 nan 8.310 nan 0.000 0.659 164 G N -0.437 108.398 108.800 0.059 0.000 2.238 164 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.217 164 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.217 164 G C 0.852 175.784 174.900 0.055 0.000 0.996 164 G CA 0.783 45.914 45.100 0.053 0.000 0.632 164 G HN 1.576 nan 8.290 nan 0.000 0.503 165 S N -0.616 115.119 115.700 0.058 0.000 2.474 165 S HA 0.330 4.800 4.470 -0.001 0.000 0.235 165 S C 0.994 175.625 174.600 0.051 0.000 0.997 165 S CA 0.910 59.138 58.200 0.047 0.000 0.949 165 S CB 0.321 63.548 63.200 0.045 0.000 0.766 165 S HN 0.866 nan 8.310 nan 0.000 0.517 166 L N 2.197 123.467 121.223 0.078 0.000 2.294 166 L HA 0.460 4.800 4.340 -0.001 0.000 0.283 166 L C 0.324 177.234 176.870 0.066 0.000 1.015 166 L CA -0.161 54.717 54.840 0.062 0.000 0.831 166 L CB 1.677 43.786 42.059 0.084 0.000 1.217 166 L HN 0.380 nan 8.230 nan 0.000 0.420 167 S N -0.361 115.349 115.700 0.018 0.000 2.651 167 S HA 0.112 4.582 4.470 -0.001 0.000 0.259 167 S C 0.400 174.973 174.600 -0.044 0.000 1.073 167 S CA -0.034 58.170 58.200 0.007 0.000 1.090 167 S CB 0.320 63.526 63.200 0.010 0.000 1.042 167 S HN 0.550 nan 8.310 nan 0.000 0.581 168 S N 1.556 117.222 115.700 -0.057 0.000 2.537 168 S HA 0.714 5.183 4.470 -0.001 0.000 0.275 168 S C 0.836 175.366 174.600 -0.116 0.000 1.272 168 S CA -0.079 58.073 58.200 -0.080 0.000 1.050 168 S CB 0.466 63.632 63.200 -0.057 0.000 0.961 168 S HN 1.700 nan 8.310 nan 0.000 0.496 172 H N 0.697 119.726 119.070 -0.069 0.000 3.013 172 H HA 0.598 5.153 4.556 -0.001 0.000 0.326 172 H C -0.624 174.529 175.328 -0.293 0.000 0.973 172 H CA -0.298 55.603 56.048 -0.244 0.000 1.369 172 H CB 1.911 31.465 29.762 -0.347 0.000 1.598 172 H HN 0.610 nan 8.280 nan 0.000 0.518 173 T N 4.662 119.116 114.554 -0.166 0.000 2.743 173 T HA 0.272 4.622 4.350 -0.001 0.000 0.292 173 T C -0.231 174.349 174.700 -0.200 0.000 0.972 173 T CA -0.576 61.491 62.100 -0.056 0.000 0.967 173 T CB -0.011 68.879 68.868 0.036 0.000 0.926 173 T HN 0.200 nan 8.240 nan 0.000 0.459 174 F N 3.374 123.397 119.950 0.121 0.000 2.389 174 F HA 0.406 4.933 4.527 -0.000 0.000 0.337 174 F C -1.691 174.165 175.800 0.093 0.000 1.112 174 F CA -2.615 55.444 58.000 0.098 0.000 1.192 174 F CB -0.249 38.803 39.000 0.087 0.000 1.185 174 F HN 0.325 nan 8.300 nan 0.000 0.552 175 P HA 0.080 nan 4.420 nan 0.000 0.265 175 P C -0.803 176.613 177.300 0.193 0.000 1.187 175 P CA -0.070 63.130 63.100 0.167 0.000 0.766 175 P CB 0.400 32.186 31.700 0.143 0.000 0.820 176 A N 2.774 125.695 122.820 0.167 0.000 2.445 176 A HA 0.368 4.687 4.320 -0.001 0.000 0.242 176 A C -0.090 177.626 177.584 0.221 0.000 1.075 176 A CA -0.018 52.146 52.037 0.212 0.000 0.777 176 A CB 0.110 19.215 19.000 0.175 0.000 1.013 176 A HN 0.382 nan 8.150 nan 0.000 0.493 177 V N 2.078 122.129 119.914 0.228 0.000 2.815 177 V HA 0.426 4.546 4.120 -0.001 0.000 0.314 177 V C -0.528 175.658 176.094 0.154 0.000 1.064 177 V CA -0.650 61.755 62.300 0.176 0.000 0.952 177 V CB 1.718 33.603 31.823 0.103 0.000 1.020 177 V HN 0.835 nan 8.190 nan 0.000 0.439 178 L N 3.689 124.951 121.223 0.066 0.000 2.275 178 L HA 0.705 5.045 4.340 -0.001 0.000 0.288 178 L C -0.524 176.275 176.870 -0.118 0.000 1.046 178 L CA 0.167 54.926 54.840 -0.134 0.000 0.805 178 L CB 1.238 43.207 42.059 -0.151 0.000 1.193 178 L HN 0.740 nan 8.230 nan 0.000 0.426 179 Q N 3.608 123.309 119.800 -0.165 0.000 2.444 179 Q HA 0.646 4.985 4.340 -0.001 0.000 0.251 179 Q C -0.683 175.238 176.000 -0.132 0.000 0.939 179 Q CA 0.045 55.782 55.803 -0.111 0.000 0.740 179 Q CB 1.199 29.900 28.738 -0.062 0.000 1.308 179 Q HN 0.885 nan 8.270 nan 0.000 0.461 184 L N 1.146 122.148 121.223 -0.368 0.000 2.341 184 L HA 0.570 4.910 4.340 -0.001 0.000 0.267 184 L C -0.631 175.946 176.870 -0.489 0.000 1.009 184 L CA -1.128 53.498 54.840 -0.358 0.000 0.819 184 L CB 1.408 43.352 42.059 -0.192 0.000 1.323 184 L HN -0.109 nan 8.230 nan 0.000 0.425 185 Y N 0.068 120.149 120.300 -0.365 0.000 2.307 185 Y HA 0.527 5.077 4.550 -0.000 0.000 0.324 185 Y C 0.380 175.941 175.900 -0.564 0.000 1.238 185 Y CA -0.274 57.479 58.100 -0.579 0.000 1.280 185 Y CB 1.784 39.609 38.460 -1.058 0.000 1.248 185 Y HN 0.411 nan 8.280 nan 0.000 0.508 186 T N 4.159 118.687 114.554 -0.042 0.000 2.923 186 T HA 0.666 5.016 4.350 -0.001 0.000 0.311 186 T C -1.508 173.328 174.700 0.226 0.000 1.183 186 T CA -0.813 61.359 62.100 0.120 0.000 1.020 186 T CB 1.487 70.403 68.868 0.079 0.000 1.165 186 T HN 0.654 nan 8.240 nan 0.000 0.482 187 L N 0.965 122.351 121.223 0.270 0.000 2.582 187 L HA 0.894 5.233 4.340 -0.001 0.000 0.257 187 L C -1.210 175.788 176.870 0.213 0.000 0.974 187 L CA -0.779 54.213 54.840 0.252 0.000 0.851 187 L CB 2.251 44.490 42.059 0.299 0.000 1.424 187 L HN 0.823 nan 8.230 nan 0.000 0.412 188 T N -0.449 114.248 114.554 0.238 0.000 2.930 188 T HA 0.745 5.095 4.350 -0.001 0.000 0.290 188 T C -0.500 174.436 174.700 0.394 0.000 1.052 188 T CA -0.743 61.499 62.100 0.237 0.000 1.017 188 T CB 1.770 70.710 68.868 0.119 0.000 1.137 188 T HN 0.739 nan 8.240 nan 0.000 0.511 189 S N 0.159 116.089 115.700 0.384 0.000 2.540 189 S HA 0.735 5.204 4.470 -0.001 0.000 0.275 189 S C -0.968 173.951 174.600 0.531 0.000 1.123 189 S CA -0.570 57.916 58.200 0.476 0.000 0.907 189 S CB 1.294 64.731 63.200 0.394 0.000 1.081 189 S HN 1.346 nan 8.310 nan 0.000 0.476 190 S N 2.127 118.104 115.700 0.462 0.000 2.599 190 S HA 0.879 5.349 4.470 -0.001 0.000 0.294 190 S C -1.191 173.355 174.600 -0.090 0.000 1.094 190 S CA -0.733 57.602 58.200 0.226 0.000 0.931 190 S CB 1.626 64.973 63.200 0.245 0.000 1.093 190 S HN 1.135 nan 8.310 nan 0.000 0.488 191 V N 1.587 121.251 119.914 -0.418 0.000 2.733 191 V HA 0.664 4.784 4.120 -0.001 0.000 0.306 191 V C -1.161 174.685 176.094 -0.413 0.000 1.084 191 V CA -0.140 61.773 62.300 -0.645 0.000 0.905 191 V CB 2.191 33.133 31.823 -1.469 0.000 1.010 191 V HN 1.136 nan 8.190 nan 0.000 0.424 192 T N 6.503 120.895 114.554 -0.269 0.000 2.772 192 T HA 0.646 4.996 4.350 -0.001 0.000 0.288 192 T C -0.396 174.207 174.700 -0.161 0.000 0.994 192 T CA -0.278 61.714 62.100 -0.180 0.000 0.951 192 T CB 1.128 69.943 68.868 -0.088 0.000 0.933 192 T HN 1.030 nan 8.240 nan 0.000 0.447 193 V N 1.715 121.540 119.914 -0.149 0.000 3.001 193 V HA 0.781 4.901 4.120 -0.001 0.000 0.314 193 V C -3.108 172.972 176.094 -0.023 0.000 1.099 193 V CA -3.559 58.691 62.300 -0.084 0.000 0.989 193 V CB 1.758 33.534 31.823 -0.078 0.000 1.040 193 V HN 0.397 nan 8.190 nan 0.000 0.434 194 P HA 0.178 nan 4.420 nan 0.000 0.267 194 P C 1.039 178.383 177.300 0.074 0.000 1.209 194 P CA 0.478 63.596 63.100 0.031 0.000 0.763 194 P CB 0.959 32.675 31.700 0.027 0.000 0.816 195 S N 1.424 117.170 115.700 0.077 0.000 2.402 195 S HA -0.168 4.302 4.470 -0.001 0.000 0.233 195 S C 1.080 175.754 174.600 0.122 0.000 1.030 195 S CA 1.080 59.356 58.200 0.127 0.000 1.003 195 S CB -1.175 62.083 63.200 0.097 0.000 0.813 195 S HN 0.613 nan 8.310 nan 0.000 0.477 203 S N -0.001 115.545 115.700 -0.256 0.000 2.370 203 S HA -0.099 4.370 4.470 -0.001 0.000 0.226 203 S C 0.960 175.522 174.600 -0.063 0.000 1.033 203 S CA 0.865 58.992 58.200 -0.122 0.000 1.011 203 S CB -0.343 62.820 63.200 -0.061 0.000 0.852 203 S HN 0.321 nan 8.310 nan 0.000 0.457 204 Q N 2.526 122.321 119.800 -0.008 0.000 2.290 204 Q HA 0.344 4.684 4.340 -0.001 0.000 0.259 204 Q C -0.241 175.837 176.000 0.129 0.000 0.941 204 Q CA -0.100 55.741 55.803 0.062 0.000 0.912 204 Q CB 1.566 30.361 28.738 0.095 0.000 1.244 204 Q HN 0.594 nan 8.270 nan 0.000 0.441 205 T N -1.030 113.593 114.554 0.115 0.000 2.901 205 T HA 0.416 4.765 4.350 -0.001 0.000 0.301 205 T C 0.141 174.983 174.700 0.236 0.000 1.012 205 T CA -0.499 61.707 62.100 0.176 0.000 1.135 205 T CB 0.549 69.489 68.868 0.120 0.000 0.936 205 T HN 0.227 nan 8.240 nan 0.000 0.539 206 V N 3.808 123.916 119.914 0.324 0.000 2.540 206 V HA 0.631 4.751 4.120 -0.001 0.000 0.302 206 V C 0.142 176.439 176.094 0.338 0.000 1.035 206 V CA -0.711 61.769 62.300 0.301 0.000 0.873 206 V CB 2.096 34.049 31.823 0.217 0.000 0.992 206 V HN 1.191 nan 8.190 nan 0.000 0.428 207 T N 3.084 117.848 114.554 0.350 0.000 2.912 207 T HA 0.460 4.810 4.350 -0.001 0.000 0.299 207 T C -0.482 174.295 174.700 0.129 0.000 1.052 207 T CA -0.480 61.759 62.100 0.231 0.000 0.996 207 T CB 1.491 70.431 68.868 0.120 0.000 1.070 207 T HN 0.991 nan 8.240 nan 0.000 0.465 208 c N 2.398 120.858 118.600 -0.232 0.000 2.376 208 c HA 0.854 5.424 4.570 -0.001 0.000 0.335 208 c C -0.425 173.411 174.090 -0.424 0.000 1.229 208 c CA -1.085 54.767 56.329 -0.796 0.000 1.867 208 c CB -0.425 41.167 42.510 -1.530 0.000 2.319 208 c HN 0.901 nan 8.230 nan 0.000 0.515 209 N N 1.497 119.962 118.700 -0.392 0.000 2.372 209 N HA 0.633 5.373 4.740 -0.001 0.000 0.285 209 N C -1.217 174.150 175.510 -0.239 0.000 1.008 209 N CA -0.551 52.361 53.050 -0.230 0.000 0.880 209 N CB 1.928 40.330 38.487 -0.143 0.000 1.239 209 N HN 0.645 nan 8.380 nan 0.000 0.484 210 V N 0.840 120.639 119.914 -0.192 0.000 2.409 210 V HA 0.803 4.923 4.120 -0.001 0.000 0.291 210 V C -0.331 175.686 176.094 -0.129 0.000 1.020 210 V CA -0.878 61.313 62.300 -0.181 0.000 0.848 210 V CB 1.206 32.910 31.823 -0.197 0.000 0.990 210 V HN 0.830 nan 8.190 nan 0.000 0.430 211 A N 3.305 126.054 122.820 -0.118 0.000 2.304 211 A HA 0.626 4.946 4.320 -0.001 0.000 0.314 211 A C -0.464 177.087 177.584 -0.055 0.000 1.187 211 A CA -0.458 51.532 52.037 -0.078 0.000 0.810 211 A CB 0.460 19.414 19.000 -0.076 0.000 1.183 211 A HN 0.987 nan 8.150 nan 0.000 0.487 212 H N 4.970 123.953 119.070 -0.146 0.000 2.645 212 H HA 0.266 4.821 4.556 -0.001 0.000 0.257 212 H C -2.197 173.077 175.328 -0.090 0.000 1.269 212 H CA -1.912 54.046 56.048 -0.151 0.000 1.409 212 H CB 1.229 30.902 29.762 -0.148 0.000 1.434 212 H HN 0.386 nan 8.280 nan 0.000 0.505 213 P HA -0.251 nan 4.420 nan 0.000 0.217 213 P C 1.505 178.609 177.300 -0.327 0.000 1.162 213 P CA 2.411 65.367 63.100 -0.240 0.000 0.901 213 P CB 0.143 31.734 31.700 -0.182 0.000 0.793 214 A N -0.399 122.095 122.820 -0.543 0.000 1.997 214 A HA -0.230 4.090 4.320 -0.001 0.000 0.221 214 A C 2.072 179.487 177.584 -0.281 0.000 1.172 214 A CA 2.556 54.333 52.037 -0.433 0.000 0.645 214 A CB -1.440 17.274 19.000 -0.477 0.000 0.813 214 A HN 0.402 nan 8.150 nan 0.000 0.454 215 S N -2.544 112.977 115.700 -0.297 0.000 2.568 215 S HA 0.349 4.818 4.470 -0.001 0.000 0.232 215 S C 0.474 175.069 174.600 -0.009 0.000 0.975 215 S CA 0.652 58.847 58.200 -0.008 0.000 0.949 215 S CB -0.189 63.152 63.200 0.236 0.000 0.829 215 S HN 0.755 nan 8.310 nan 0.000 0.479 216 S N 1.578 117.239 115.700 -0.065 0.000 3.631 216 S HA -0.126 4.343 4.470 -0.001 0.000 0.366 216 S C 0.272 174.865 174.600 -0.013 0.000 0.993 216 S CA 0.973 59.149 58.200 -0.041 0.000 1.167 216 S CB -2.362 60.821 63.200 -0.028 0.000 0.909 216 S HN 1.137 nan 8.310 nan 0.000 0.478 217 T N -1.435 113.118 114.554 -0.001 0.000 2.900 217 T HA 0.778 5.127 4.350 -0.001 0.000 0.295 217 T C -1.021 173.675 174.700 -0.007 0.000 1.044 217 T CA -0.947 61.159 62.100 0.011 0.000 0.995 217 T CB 2.511 71.406 68.868 0.045 0.000 1.072 217 T HN 0.078 nan 8.240 nan 0.000 0.473 218 K N 1.939 122.327 120.400 -0.020 0.000 2.535 218 K HA 0.596 4.916 4.320 -0.001 0.000 0.250 218 K C -1.872 174.701 176.600 -0.044 0.000 0.948 218 K CA -0.615 55.649 56.287 -0.039 0.000 0.796 218 K CB 2.468 34.945 32.500 -0.038 0.000 1.216 218 K HN 0.653 nan 8.250 nan 0.000 0.432 219 V N 3.240 123.114 119.914 -0.067 0.000 2.680 219 V HA 0.451 4.570 4.120 -0.001 0.000 0.309 219 V C -0.757 175.286 176.094 -0.085 0.000 1.052 219 V CA -0.874 61.384 62.300 -0.070 0.000 0.908 219 V CB 2.118 33.890 31.823 -0.086 0.000 1.001 219 V HN 0.656 nan 8.190 nan 0.000 0.431 220 D N 3.351 123.714 120.400 -0.062 0.000 2.505 220 D HA 0.528 5.168 4.640 -0.001 0.000 0.249 220 D C -0.696 175.580 176.300 -0.040 0.000 1.082 220 D CA -0.594 53.370 54.000 -0.060 0.000 0.839 220 D CB 2.701 43.483 40.800 -0.030 0.000 1.317 220 D HN 0.402 nan 8.370 nan 0.000 0.497 221 K N 1.635 122.007 120.400 -0.047 0.000 2.545 221 K HA 0.244 4.564 4.320 -0.001 0.000 0.252 221 K C -0.998 175.632 176.600 0.051 0.000 0.948 221 K CA -0.693 55.594 56.287 -0.001 0.000 0.827 221 K CB 1.538 34.026 32.500 -0.021 0.000 1.128 221 K HN 0.136 nan 8.250 nan 0.000 0.429 222 K N 5.708 126.162 120.400 0.091 0.000 2.205 222 K HA 0.304 4.624 4.320 -0.001 0.000 0.279 222 K C -0.065 176.651 176.600 0.193 0.000 1.027 222 K CA -0.710 55.667 56.287 0.149 0.000 0.932 222 K CB 0.529 33.107 32.500 0.131 0.000 1.032 222 K HN 0.522 nan 8.250 nan 0.000 0.466 227 P HA 0.159 nan 4.420 nan 0.000 0.264 227 P C -0.086 177.289 177.300 0.125 0.000 1.173 227 P CA 0.249 63.430 63.100 0.135 0.000 0.761 227 P CB 0.320 31.948 31.700 -0.120 0.000 0.794 228 R N 0.000 120.585 120.500 0.141 0.000 2.786 228 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 228 R CA 0.000 56.157 56.100 0.094 0.000 0.921 228 R CB 0.000 30.357 30.300 0.096 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535