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 1fl6_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQPGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IRNGYTTEYS ASVKGRFTIS RDNSQSILYL QMRAEDSATY YcARDGSYAM DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX NKAXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX NTL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.992 176.000 -0.014 0.000 1.003 1 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 1 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 2 V N 2.754 122.600 119.914 -0.114 0.000 2.644 2 V HA -0.066 4.051 4.120 -0.004 0.000 0.305 2 V C 0.271 176.345 176.094 -0.034 0.000 1.053 2 V CA 0.872 63.050 62.300 -0.202 0.000 1.186 2 V CB 0.139 31.432 31.823 -0.883 0.000 0.895 2 V HN 0.634 nan 8.190 nan 0.000 0.490 3 Q N 4.764 124.590 119.800 0.044 0.000 2.271 3 Q HA 0.641 4.979 4.340 -0.004 0.000 0.268 3 Q C -1.435 174.621 176.000 0.095 0.000 1.021 3 Q CA -0.511 55.336 55.803 0.073 0.000 0.802 3 Q CB 2.513 31.283 28.738 0.053 0.000 1.282 3 Q HN 0.636 nan 8.270 nan 0.000 0.431 4 L N 2.787 124.066 121.223 0.092 0.000 2.377 4 L HA 0.630 4.968 4.340 -0.004 0.000 0.270 4 L C -1.072 175.842 176.870 0.073 0.000 0.991 4 L CA -0.904 53.984 54.840 0.079 0.000 0.851 4 L CB 1.656 43.761 42.059 0.077 0.000 1.218 4 L HN 0.305 nan 8.230 nan 0.000 0.420 5 V N 2.888 122.830 119.914 0.046 0.000 2.407 5 V HA 0.386 4.504 4.120 -0.004 0.000 0.291 5 V C -0.031 176.094 176.094 0.051 0.000 1.018 5 V CA -0.699 61.633 62.300 0.054 0.000 0.842 5 V CB 1.679 33.524 31.823 0.037 0.000 0.996 5 V HN 0.715 nan 8.190 nan 0.000 0.426 6 E N 3.911 124.164 120.200 0.089 0.000 2.232 6 E HA 0.848 5.196 4.350 -0.004 0.000 0.265 6 E C -0.378 176.290 176.600 0.114 0.000 1.001 6 E CA -0.520 55.962 56.400 0.136 0.000 0.870 6 E CB 2.352 32.197 29.700 0.243 0.000 1.175 6 E HN 0.696 nan 8.360 nan 0.000 0.407 7 S N -1.913 113.860 115.700 0.121 0.000 2.683 7 S HA 0.607 5.075 4.470 -0.004 0.000 0.269 7 S C 0.556 175.180 174.600 0.040 0.000 1.165 7 S CA -0.208 58.030 58.200 0.064 0.000 0.840 7 S CB 0.848 64.072 63.200 0.039 0.000 1.169 7 S HN 1.323 nan 8.310 nan 0.000 0.490 8 G N -0.570 108.230 108.800 0.001 0.000 2.176 8 G HA2 0.068 4.026 3.960 -0.004 0.000 0.232 8 G HA3 0.068 4.026 3.960 -0.004 0.000 0.232 8 G C 0.794 175.649 174.900 -0.075 0.000 0.986 8 G CA 0.286 45.366 45.100 -0.034 0.000 0.643 8 G HN 1.635 nan 8.290 nan 0.000 0.522 9 G N -0.465 108.298 108.800 -0.061 0.000 2.651 9 G HA2 0.758 4.716 3.960 -0.004 0.000 0.260 9 G HA3 0.758 4.716 3.960 -0.004 0.000 0.260 9 G C 0.684 175.544 174.900 -0.066 0.000 1.216 9 G CA 1.056 46.109 45.100 -0.077 0.000 0.913 9 G HN 1.846 nan 8.290 nan 0.000 0.535 10 G N -1.502 107.260 108.800 -0.063 0.000 2.350 10 G HA2 0.425 4.382 3.960 -0.004 0.000 0.282 10 G HA3 0.425 4.382 3.960 -0.004 0.000 0.282 10 G C -1.472 173.402 174.900 -0.042 0.000 1.314 10 G CA -0.361 44.704 45.100 -0.058 0.000 0.915 10 G HN 1.228 nan 8.290 nan 0.000 0.499 11 L N 0.240 121.449 121.223 -0.024 0.000 2.371 11 L HA 0.849 5.187 4.340 -0.004 0.000 0.272 11 L C 0.184 177.063 176.870 0.015 0.000 1.124 11 L CA -0.421 54.430 54.840 0.018 0.000 0.816 11 L CB 1.403 43.502 42.059 0.066 0.000 1.129 11 L HN 1.452 nan 8.230 nan 0.000 0.448 12 V N 4.559 124.492 119.914 0.031 0.000 2.969 12 V HA 0.411 4.529 4.120 -0.004 0.000 0.304 12 V C -0.981 175.134 176.094 0.035 0.000 1.192 12 V CA -0.775 61.533 62.300 0.013 0.000 0.962 12 V CB 2.283 34.092 31.823 -0.023 0.000 1.045 12 V HN 0.833 nan 8.190 nan 0.000 0.428 13 Q N 4.561 124.376 119.800 0.024 0.000 2.352 13 Q HA 0.322 4.660 4.340 -0.004 0.000 0.260 13 Q C -2.442 173.573 176.000 0.026 0.000 0.976 13 Q CA -1.510 54.311 55.803 0.029 0.000 0.881 13 Q CB 0.808 29.556 28.738 0.017 0.000 1.235 13 Q HN 0.553 nan 8.270 nan 0.000 0.419 14 P HA 0.019 nan 4.420 nan 0.000 0.263 14 P C 0.507 177.820 177.300 0.022 0.000 1.195 14 P CA 0.916 64.036 63.100 0.034 0.000 0.762 14 P CB 0.396 32.118 31.700 0.037 0.000 0.799 15 G N 2.013 110.825 108.800 0.021 0.000 2.213 15 G HA2 -0.137 3.821 3.960 -0.004 0.000 0.226 15 G HA3 -0.137 3.821 3.960 -0.004 0.000 0.226 15 G C 0.597 175.498 174.900 0.000 0.000 0.992 15 G CA -0.204 44.903 45.100 0.013 0.000 0.632 15 G HN 0.855 nan 8.290 nan 0.000 0.511 16 G N -0.332 108.464 108.800 -0.006 0.000 2.525 16 G HA2 0.646 4.604 3.960 -0.004 0.000 0.287 16 G HA3 0.646 4.604 3.960 -0.004 0.000 0.287 16 G C -0.005 174.867 174.900 -0.047 0.000 1.350 16 G CA 0.654 45.739 45.100 -0.024 0.000 1.039 16 G HN 0.881 nan 8.290 nan 0.000 0.513 17 S N -1.611 114.047 115.700 -0.070 0.000 2.638 17 S HA 0.732 5.200 4.470 -0.004 0.000 0.302 17 S C -1.289 173.229 174.600 -0.136 0.000 1.096 17 S CA -0.371 57.761 58.200 -0.113 0.000 0.953 17 S CB 1.807 64.941 63.200 -0.111 0.000 1.107 17 S HN 0.642 nan 8.310 nan 0.000 0.503 18 L N 1.878 122.981 121.223 -0.200 0.000 2.676 18 L HA 0.453 4.790 4.340 -0.004 0.000 0.262 18 L C -1.007 175.694 176.870 -0.283 0.000 0.932 18 L CA -0.195 54.518 54.840 -0.212 0.000 0.932 18 L CB 1.548 43.476 42.059 -0.218 0.000 1.355 18 L HN 0.702 nan 8.230 nan 0.000 0.421 19 R N 5.146 125.513 120.500 -0.222 0.000 2.346 19 R HA 0.744 5.081 4.340 -0.004 0.000 0.311 19 R C -1.399 174.796 176.300 -0.175 0.000 0.983 19 R CA -0.590 55.376 56.100 -0.223 0.000 0.880 19 R CB 0.875 31.077 30.300 -0.164 0.000 1.100 19 R HN 0.737 nan 8.270 nan 0.000 0.453 20 L N 2.690 123.767 121.223 -0.244 0.000 2.352 20 L HA 0.505 4.842 4.340 -0.004 0.000 0.269 20 L C -0.030 176.915 176.870 0.125 0.000 1.034 20 L CA -0.793 53.952 54.840 -0.159 0.000 0.806 20 L CB 1.917 43.702 42.059 -0.456 0.000 1.244 20 L HN 0.780 nan 8.230 nan 0.000 0.447 21 S N -0.086 115.753 115.700 0.231 0.000 2.569 21 S HA 0.573 5.041 4.470 -0.004 0.000 0.280 21 S C -1.033 173.702 174.600 0.224 0.000 1.111 21 S CA -0.837 57.497 58.200 0.223 0.000 0.887 21 S CB 1.935 65.212 63.200 0.128 0.000 1.095 21 S HN 0.722 nan 8.310 nan 0.000 0.476 22 c N 2.417 121.058 118.600 0.068 0.000 2.381 22 c HA 0.831 5.398 4.570 -0.004 0.000 0.328 22 c C 0.217 174.244 174.090 -0.105 0.000 1.190 22 c CA -0.071 56.252 56.329 -0.011 0.000 1.369 22 c CB -0.404 42.008 42.510 -0.163 0.000 2.029 22 c HN 1.226 nan 8.230 nan 0.000 0.448 23 A N 5.029 127.802 122.820 -0.078 0.000 2.289 23 A HA 0.753 5.070 4.320 -0.004 0.000 0.298 23 A C 0.455 177.990 177.584 -0.082 0.000 1.208 23 A CA 0.164 52.128 52.037 -0.122 0.000 0.845 23 A CB 0.491 19.440 19.000 -0.086 0.000 1.125 23 A HN 1.293 nan 8.150 nan 0.000 0.517 24 T N -0.456 114.011 114.554 -0.145 0.000 2.942 24 T HA 0.850 5.197 4.350 -0.004 0.000 0.289 24 T C -0.329 174.305 174.700 -0.110 0.000 1.044 24 T CA -0.034 62.049 62.100 -0.029 0.000 1.023 24 T CB 1.491 70.411 68.868 0.086 0.000 1.123 24 T HN 1.962 nan 8.240 nan 0.000 0.512 25 S N -0.862 114.838 115.700 -0.001 0.000 2.578 25 S HA 0.614 5.082 4.470 -0.004 0.000 0.285 25 S C 0.325 174.972 174.600 0.077 0.000 1.126 25 S CA -0.143 58.026 58.200 -0.053 0.000 0.878 25 S CB 0.821 63.995 63.200 -0.044 0.000 1.091 25 S HN 2.517 nan 8.310 nan 0.000 0.450 26 G N 0.954 109.779 108.800 0.041 0.000 2.154 26 G HA2 0.215 4.173 3.960 -0.004 0.000 0.186 26 G HA3 0.215 4.173 3.960 -0.004 0.000 0.186 26 G C -0.295 174.756 174.900 0.253 0.000 1.000 26 G CA 0.370 45.541 45.100 0.119 0.000 0.664 26 G HN 2.181 nan 8.290 nan 0.000 0.513 27 F N -2.634 117.267 119.950 -0.082 0.000 2.842 27 F HA 0.653 5.178 4.527 -0.004 0.000 0.319 27 F C -0.330 175.489 175.800 0.032 0.000 1.159 27 F CA -0.978 56.987 58.000 -0.058 0.000 0.902 27 F CB 0.310 39.190 39.000 -0.201 0.000 1.311 27 F HN 0.026 nan 8.300 nan 0.000 0.453 28 T N 3.434 118.049 114.554 0.102 0.000 2.848 28 T HA 0.092 4.439 4.350 -0.004 0.000 0.283 28 T C 0.815 175.541 174.700 0.043 0.000 0.919 28 T CA 0.101 62.235 62.100 0.057 0.000 1.071 28 T CB -0.558 68.410 68.868 0.167 0.000 0.912 28 T HN 0.573 nan 8.240 nan 0.000 0.570 29 F N 3.889 123.577 119.950 -0.437 0.000 2.115 29 F HA -0.244 4.281 4.527 -0.005 0.000 0.300 29 F C 2.554 178.391 175.800 0.061 0.000 1.092 29 F CA 2.193 59.973 58.000 -0.367 0.000 1.245 29 F CB -0.543 38.236 39.000 -0.368 0.000 0.995 29 F HN 0.569 nan 8.300 nan 0.000 0.481 30 T N -3.360 111.236 114.554 0.071 0.000 3.160 30 T HA -0.055 4.293 4.350 -0.004 0.000 0.257 30 T C 1.318 176.079 174.700 0.102 0.000 1.147 30 T CA 0.977 63.130 62.100 0.087 0.000 1.064 30 T CB -0.453 68.542 68.868 0.211 0.000 0.949 30 T HN 0.223 nan 8.240 nan 0.000 0.526 31 D N 0.002 120.505 120.400 0.173 0.000 2.333 31 D HA 0.144 4.781 4.640 -0.004 0.000 0.208 31 D C -0.284 176.001 176.300 -0.025 0.000 0.984 31 D CA 0.472 54.509 54.000 0.063 0.000 0.873 31 D CB 0.099 40.913 40.800 0.024 0.000 0.935 31 D HN 0.478 nan 8.370 nan 0.000 0.521 32 Y N -0.614 119.719 120.300 0.055 0.000 2.528 32 Y HA 0.342 4.890 4.550 -0.003 0.000 0.335 32 Y C 0.029 175.980 175.900 0.086 0.000 1.093 32 Y CA -1.171 56.983 58.100 0.091 0.000 1.134 32 Y CB 0.501 39.028 38.460 0.111 0.000 1.253 32 Y HN -0.217 nan 8.280 nan 0.000 0.478 33 Y N 1.669 121.960 120.300 -0.017 0.000 2.299 33 Y HA 0.355 4.903 4.550 -0.004 0.000 0.326 33 Y C -0.045 175.808 175.900 -0.077 0.000 1.164 33 Y CA -1.250 56.768 58.100 -0.137 0.000 1.234 33 Y CB 0.731 38.952 38.460 -0.398 0.000 1.219 33 Y HN 0.276 nan 8.280 nan 0.000 0.497 34 M N 2.533 122.184 119.600 0.086 0.000 2.167 34 M HA 0.325 4.803 4.480 -0.004 0.000 0.333 34 M C -0.436 175.906 176.300 0.071 0.000 1.030 34 M CA -0.478 54.834 55.300 0.021 0.000 0.963 34 M CB 1.412 33.997 32.600 -0.025 0.000 1.589 34 M HN 0.499 nan 8.290 nan 0.000 0.431 35 S N 2.184 117.870 115.700 -0.023 0.000 2.593 35 S HA 0.655 5.123 4.470 -0.004 0.000 0.297 35 S C -1.391 173.092 174.600 -0.195 0.000 1.112 35 S CA -0.536 57.689 58.200 0.042 0.000 1.043 35 S CB 1.237 64.523 63.200 0.143 0.000 1.054 35 S HN 0.626 nan 8.310 nan 0.000 0.516 36 W N 1.492 122.786 121.300 -0.011 0.000 2.600 36 W HA 0.643 5.301 4.660 -0.004 0.000 0.325 36 W C -1.261 175.246 176.519 -0.020 0.000 1.034 36 W CA -0.556 56.806 57.345 0.029 0.000 1.226 36 W CB 1.540 31.044 29.460 0.074 0.000 1.379 36 W HN 0.305 nan 8.180 nan 0.000 0.466 37 V N 4.363 124.517 119.914 0.401 0.000 2.668 37 V HA 0.535 4.652 4.120 -0.004 0.000 0.304 37 V C -0.291 176.017 176.094 0.356 0.000 1.071 37 V CA -1.281 61.217 62.300 0.330 0.000 0.894 37 V CB 1.541 33.587 31.823 0.371 0.000 1.008 37 V HN 0.614 nan 8.190 nan 0.000 0.425 38 R N 3.095 123.670 120.500 0.124 0.000 2.828 38 R HA 0.856 5.194 4.340 -0.004 0.000 0.264 38 R C -0.824 175.474 176.300 -0.004 0.000 1.022 38 R CA -0.874 55.117 56.100 -0.181 0.000 1.021 38 R CB 2.199 32.031 30.300 -0.780 0.000 1.163 38 R HN 0.681 nan 8.270 nan 0.000 0.494 39 Q N 1.759 121.530 119.800 -0.049 0.000 2.374 39 Q HA 0.363 4.701 4.340 -0.004 0.000 0.250 39 Q C -2.708 173.295 176.000 0.005 0.000 0.918 39 Q CA -2.051 53.786 55.803 0.055 0.000 0.778 39 Q CB 2.598 31.458 28.738 0.204 0.000 1.328 39 Q HN 0.469 nan 8.270 nan 0.000 0.445 40 P HA 0.129 nan 4.420 nan 0.000 0.269 40 P C -2.566 174.755 177.300 0.035 0.000 1.209 40 P CA -0.899 62.210 63.100 0.016 0.000 0.776 40 P CB 0.109 31.826 31.700 0.029 0.000 0.876 41 P HA -0.006 nan 4.420 nan 0.000 0.258 41 P C 0.963 178.292 177.300 0.049 0.000 1.187 41 P CA 1.631 64.754 63.100 0.039 0.000 0.767 41 P CB -0.332 31.387 31.700 0.032 0.000 0.770 42 G N 2.228 111.058 108.800 0.050 0.000 2.179 42 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.260 42 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.260 42 G C 0.301 175.229 174.900 0.046 0.000 0.977 42 G CA -0.016 45.113 45.100 0.048 0.000 0.641 42 G HN 0.505 nan 8.290 nan 0.000 0.533 43 K N -0.027 120.402 120.400 0.048 0.000 2.354 43 K HA 0.811 5.128 4.320 -0.004 0.000 0.238 43 K C 0.693 177.324 176.600 0.052 0.000 1.068 43 K CA -0.263 56.052 56.287 0.047 0.000 0.925 43 K CB 1.299 33.827 32.500 0.046 0.000 1.286 43 K HN 0.443 nan 8.250 nan 0.000 0.500 44 A N 0.800 123.652 122.820 0.053 0.000 2.296 44 A HA 0.362 4.680 4.320 -0.004 0.000 0.264 44 A C 0.071 177.706 177.584 0.085 0.000 1.097 44 A CA -0.458 51.615 52.037 0.061 0.000 0.811 44 A CB -0.064 18.971 19.000 0.058 0.000 1.072 44 A HN 0.535 nan 8.150 nan 0.000 0.495 45 L N 0.437 121.723 121.223 0.104 0.000 2.439 45 L HA 0.318 4.655 4.340 -0.004 0.000 0.269 45 L C 0.636 177.608 176.870 0.170 0.000 1.179 45 L CA 0.190 55.125 54.840 0.158 0.000 0.828 45 L CB 0.503 42.672 42.059 0.183 0.000 1.106 45 L HN 0.860 nan 8.230 nan 0.000 0.467 46 E N 2.669 122.983 120.200 0.190 0.000 2.279 46 E HA 0.098 4.446 4.350 -0.004 0.000 0.252 46 E C -1.327 175.425 176.600 0.254 0.000 0.894 46 E CA -0.779 55.736 56.400 0.192 0.000 0.785 46 E CB 0.927 30.696 29.700 0.115 0.000 1.237 46 E HN 0.488 nan 8.360 nan 0.000 0.418 47 W N 6.660 128.045 121.300 0.142 0.000 2.347 47 W HA 0.037 4.695 4.660 -0.005 0.000 0.333 47 W C -0.161 176.453 176.519 0.159 0.000 1.383 47 W CA 0.242 57.683 57.345 0.161 0.000 1.283 47 W CB 0.556 30.098 29.460 0.137 0.000 1.253 47 W HN 0.687 nan 8.180 nan 0.000 0.563 48 L N 5.271 126.199 121.223 -0.492 0.000 2.362 48 L HA 0.476 4.814 4.340 -0.004 0.000 0.204 48 L C 1.301 177.616 176.870 -0.924 0.000 1.060 48 L CA 0.668 55.266 54.840 -0.404 0.000 0.827 48 L CB -0.738 41.313 42.059 -0.013 0.000 1.027 48 L HN 0.656 nan 8.230 nan 0.000 0.474 49 G N -0.071 107.743 108.800 -1.644 0.000 2.336 49 G HA2 0.328 4.285 3.960 -0.004 0.000 0.300 49 G HA3 0.328 4.285 3.960 -0.004 0.000 0.300 49 G C -1.846 172.731 174.900 -0.539 0.000 1.375 49 G CA -0.399 43.783 45.100 -1.529 0.000 0.885 49 G HN -0.024 nan 8.290 nan 0.000 0.599 50 F N -1.417 118.492 119.950 -0.069 0.000 2.754 50 F HA 0.904 5.429 4.527 -0.004 0.000 0.320 50 F C -1.316 174.496 175.800 0.020 0.000 1.156 50 F CA -2.237 55.826 58.000 0.106 0.000 0.950 50 F CB 1.511 40.717 39.000 0.343 0.000 1.388 50 F HN 0.676 nan 8.300 nan 0.000 0.485 51 I N 2.252 123.157 120.570 0.559 0.000 2.499 51 I HA 0.470 4.638 4.170 -0.004 0.000 0.288 51 I C 0.123 176.277 176.117 0.062 0.000 1.048 51 I CA -0.666 60.810 61.300 0.293 0.000 1.062 51 I CB 1.759 39.860 38.000 0.167 0.000 1.238 51 I HN 0.743 nan 8.210 nan 0.000 0.426 52 R N 4.516 124.903 120.500 -0.188 0.000 0.882 52 R HA 0.190 4.528 4.340 -0.004 0.000 0.048 52 R C 0.379 176.319 176.300 -0.600 0.000 0.434 52 R CA 0.229 55.688 56.100 -1.069 0.000 2.152 52 R CB -0.184 29.609 30.300 -0.844 0.000 0.480 52 R HN 0.750 nan 8.270 nan 0.000 0.799 53 N N -0.454 118.100 118.700 -0.243 0.000 2.869 53 N HA -0.153 4.585 4.740 -0.004 0.000 0.249 53 N C 0.205 175.591 175.510 -0.207 0.000 1.104 53 N CA 0.544 53.481 53.050 -0.188 0.000 0.760 53 N CB -1.121 37.265 38.487 -0.169 0.000 1.108 53 N HN 0.899 nan 8.380 nan 0.000 0.555 54 G N 0.177 108.800 108.800 -0.295 0.000 2.225 54 G HA2 -0.383 3.575 3.960 -0.004 0.000 0.267 54 G HA3 -0.383 3.575 3.960 -0.004 0.000 0.267 54 G C 0.249 175.087 174.900 -0.104 0.000 1.024 54 G CA 0.689 45.660 45.100 -0.214 0.000 0.784 54 G HN 0.572 nan 8.290 nan 0.000 0.507 55 Y N -1.269 118.985 120.300 -0.075 0.000 3.152 55 Y HA -0.275 4.272 4.550 -0.004 0.000 0.212 55 Y C 1.737 177.614 175.900 -0.039 0.000 1.198 55 Y CA 1.235 59.289 58.100 -0.076 0.000 1.220 55 Y CB -2.796 35.649 38.460 -0.024 0.000 1.326 55 Y HN 0.958 nan 8.280 nan 0.000 0.562 56 T N -1.944 112.641 114.554 0.052 0.000 2.918 56 T HA 0.523 4.871 4.350 -0.004 0.000 0.302 56 T C 0.617 175.363 174.700 0.076 0.000 1.045 56 T CA -0.255 61.885 62.100 0.067 0.000 1.114 56 T CB 2.009 70.905 68.868 0.047 0.000 0.965 56 T HN 0.432 nan 8.240 nan 0.000 0.540 57 T N 0.042 114.616 114.554 0.034 0.000 2.925 57 T HA 0.663 5.010 4.350 -0.004 0.000 0.285 57 T C -0.891 173.652 174.700 -0.262 0.000 1.021 57 T CA -1.023 61.005 62.100 -0.121 0.000 1.042 57 T CB 1.533 70.276 68.868 -0.208 0.000 1.037 57 T HN 0.631 nan 8.240 nan 0.000 0.481 58 E N 1.179 121.049 120.200 -0.550 0.000 2.292 58 E HA 0.452 4.800 4.350 -0.004 0.000 0.272 58 E C -1.499 174.739 176.600 -0.603 0.000 0.881 58 E CA -0.524 55.602 56.400 -0.455 0.000 0.754 58 E CB 2.192 31.581 29.700 -0.518 0.000 1.201 58 E HN 0.752 nan 8.360 nan 0.000 0.425 59 Y N -0.330 119.964 120.300 -0.011 0.000 2.602 59 Y HA 0.336 4.884 4.550 -0.004 0.000 0.342 59 Y C 0.653 176.594 175.900 0.068 0.000 1.029 59 Y CA -1.011 57.046 58.100 -0.072 0.000 1.080 59 Y CB 1.690 40.127 38.460 -0.039 0.000 1.284 59 Y HN 0.350 nan 8.280 nan 0.000 0.485 60 S N 0.373 116.173 115.700 0.167 0.000 2.513 60 S HA 0.489 4.956 4.470 -0.004 0.000 0.276 60 S C 1.045 175.718 174.600 0.123 0.000 1.254 60 S CA -0.254 58.090 58.200 0.240 0.000 1.053 60 S CB 1.389 64.707 63.200 0.197 0.000 0.958 60 S HN 0.960 nan 8.310 nan 0.000 0.491 61 A N 3.647 126.539 122.820 0.120 0.000 1.985 61 A HA -0.211 4.107 4.320 -0.004 0.000 0.223 61 A C 2.472 180.054 177.584 -0.003 0.000 1.189 61 A CA 2.584 54.655 52.037 0.056 0.000 0.658 61 A CB -1.838 17.195 19.000 0.055 0.000 0.820 61 A HN 1.605 nan 8.150 nan 0.000 0.464 62 S N -0.779 114.915 115.700 -0.009 0.000 2.440 62 S HA -0.084 4.383 4.470 -0.004 0.000 0.238 62 S C 1.402 175.889 174.600 -0.189 0.000 1.010 62 S CA 1.751 59.909 58.200 -0.070 0.000 0.972 62 S CB -0.700 62.473 63.200 -0.046 0.000 0.774 62 S HN 1.398 nan 8.310 nan 0.000 0.501 63 V N -2.947 116.823 119.914 -0.241 0.000 3.451 63 V HA 0.434 4.551 4.120 -0.004 0.000 0.288 63 V C 0.464 176.364 176.094 -0.324 0.000 1.502 63 V CA -0.459 61.547 62.300 -0.489 0.000 1.026 63 V CB -0.696 30.578 31.823 -0.915 0.000 0.840 63 V HN 0.345 nan 8.190 nan 0.000 0.437 64 K N 1.519 121.820 120.400 -0.165 0.000 2.561 64 K HA 0.238 4.555 4.320 -0.004 0.000 0.280 64 K C 1.440 177.922 176.600 -0.197 0.000 0.975 64 K CA 1.556 57.742 56.287 -0.169 0.000 1.024 64 K CB 0.046 32.540 32.500 -0.011 0.000 0.883 64 K HN 0.942 nan 8.250 nan 0.000 0.496 65 G N 3.510 112.147 108.800 -0.272 0.000 2.377 65 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.250 65 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.250 65 G C 1.074 175.902 174.900 -0.121 0.000 1.039 65 G CA 0.741 45.742 45.100 -0.165 0.000 0.625 65 G HN 0.742 nan 8.290 nan 0.000 0.526 66 R N -1.087 119.353 120.500 -0.101 0.000 2.175 66 R HA 0.435 4.773 4.340 -0.004 0.000 0.202 66 R C 0.199 176.661 176.300 0.270 0.000 1.018 66 R CA 0.262 56.387 56.100 0.042 0.000 1.029 66 R CB 0.067 30.372 30.300 0.008 0.000 0.959 66 R HN 0.230 nan 8.270 nan 0.000 0.480 67 F N -0.424 119.363 119.950 -0.272 0.000 2.492 67 F HA 0.470 4.995 4.527 -0.004 0.000 0.327 67 F C -0.002 175.541 175.800 -0.428 0.000 1.079 67 F CA -0.885 56.953 58.000 -0.270 0.000 0.967 67 F CB 2.182 41.078 39.000 -0.175 0.000 1.169 67 F HN -0.285 nan 8.300 nan 0.000 0.472 68 T N 3.696 118.230 114.554 -0.034 0.000 2.912 68 T HA 0.721 5.068 4.350 -0.004 0.000 0.299 68 T C -0.674 174.182 174.700 0.261 0.000 1.052 68 T CA -0.448 61.711 62.100 0.098 0.000 0.996 68 T CB 1.657 70.538 68.868 0.023 0.000 1.070 68 T HN 0.281 nan 8.240 nan 0.000 0.465 69 I N 2.211 123.048 120.570 0.445 0.000 2.740 69 I HA 0.743 4.910 4.170 -0.004 0.000 0.303 69 I C 0.128 176.414 176.117 0.281 0.000 1.044 69 I CA -0.658 60.848 61.300 0.344 0.000 1.064 69 I CB 2.258 40.459 38.000 0.336 0.000 1.249 69 I HN 0.791 nan 8.210 nan 0.000 0.433 70 S N 3.903 119.785 115.700 0.303 0.000 2.727 70 S HA 0.787 5.255 4.470 -0.004 0.000 0.278 70 S C -1.221 173.555 174.600 0.294 0.000 1.186 70 S CA -1.104 57.245 58.200 0.248 0.000 0.836 70 S CB 2.503 65.824 63.200 0.202 0.000 1.186 70 S HN 0.831 nan 8.310 nan 0.000 0.499 71 R N 0.046 120.681 120.500 0.225 0.000 2.594 71 R HA 0.524 4.862 4.340 -0.004 0.000 0.265 71 R C -2.459 173.938 176.300 0.162 0.000 1.070 71 R CA -0.593 55.645 56.100 0.232 0.000 0.909 71 R CB 1.386 31.806 30.300 0.200 0.000 1.243 71 R HN 0.631 nan 8.270 nan 0.000 0.455 72 D N 2.296 122.789 120.400 0.154 0.000 2.412 72 D HA 0.199 4.836 4.640 -0.004 0.000 0.224 72 D C -0.217 176.085 176.300 0.003 0.000 1.093 72 D CA -0.414 53.630 54.000 0.073 0.000 0.850 72 D CB 1.091 41.946 40.800 0.091 0.000 1.046 72 D HN 0.555 nan 8.370 nan 0.000 0.507 73 N N 1.452 120.177 118.700 0.043 0.000 2.300 73 N HA -0.135 4.603 4.740 -0.004 0.000 0.179 73 N C 1.617 177.132 175.510 0.009 0.000 1.016 73 N CA 0.579 53.695 53.050 0.109 0.000 0.876 73 N CB 0.119 38.661 38.487 0.093 0.000 0.979 73 N HN 0.445 nan 8.380 nan 0.000 0.432 74 S N 0.042 115.732 115.700 -0.017 0.000 2.603 74 S HA 0.019 4.486 4.470 -0.004 0.000 0.229 74 S C 1.340 175.891 174.600 -0.081 0.000 0.972 74 S CA 0.621 58.803 58.200 -0.032 0.000 0.935 74 S CB 0.112 63.302 63.200 -0.016 0.000 0.769 74 S HN 0.296 nan 8.310 nan 0.000 0.536 75 Q N -0.204 119.510 119.800 -0.144 0.000 2.113 75 Q HA 0.264 4.601 4.340 -0.004 0.000 0.225 75 Q C -0.504 175.247 176.000 -0.414 0.000 0.786 75 Q CA 0.122 55.799 55.803 -0.209 0.000 0.989 75 Q CB 0.978 29.628 28.738 -0.148 0.000 1.174 75 Q HN 0.509 nan 8.270 nan 0.000 0.470 76 S N 0.933 116.245 115.700 -0.647 0.000 3.706 76 S HA -0.172 4.295 4.470 -0.004 0.000 0.363 76 S C -0.147 173.524 174.600 -1.549 0.000 0.999 76 S CA 0.589 57.846 58.200 -1.573 0.000 1.143 76 S CB -1.559 61.072 63.200 -0.948 0.000 0.902 76 S HN 0.359 nan 8.310 nan 0.000 0.476 77 I N 0.775 120.720 120.570 -1.041 0.000 2.474 77 I HA 0.625 4.793 4.170 -0.004 0.000 0.294 77 I C -0.127 175.733 176.117 -0.427 0.000 1.005 77 I CA -0.950 59.955 61.300 -0.658 0.000 1.113 77 I CB 1.639 39.295 38.000 -0.573 0.000 1.289 77 I HN 0.221 nan 8.210 nan 0.000 0.436 78 L N 6.783 127.841 121.223 -0.274 0.000 2.325 78 L HA 0.575 4.913 4.340 -0.004 0.000 0.278 78 L C -1.543 175.284 176.870 -0.071 0.000 1.023 78 L CA -0.047 54.790 54.840 -0.005 0.000 0.811 78 L CB 0.989 43.089 42.059 0.068 0.000 1.249 78 L HN 0.313 nan 8.230 nan 0.000 0.431 79 Y N 4.474 125.014 120.300 0.399 0.000 2.562 79 Y HA 0.743 5.291 4.550 -0.003 0.000 0.343 79 Y C -0.903 175.182 175.900 0.309 0.000 1.025 79 Y CA -0.904 57.389 58.100 0.323 0.000 1.082 79 Y CB 2.057 40.597 38.460 0.133 0.000 1.264 79 Y HN 0.545 nan 8.280 nan 0.000 0.478 80 L N 2.742 124.006 121.223 0.068 0.000 2.555 80 L HA 0.471 4.809 4.340 -0.004 0.000 0.264 80 L C -1.387 175.233 176.870 -0.418 0.000 0.972 80 L CA -0.563 54.008 54.840 -0.450 0.000 0.876 80 L CB 1.561 42.703 42.059 -1.529 0.000 1.216 80 L HN 0.649 nan 8.230 nan 0.000 0.415 81 Q N 4.542 124.159 119.800 -0.305 0.000 2.303 81 Q HA 0.734 5.072 4.340 -0.004 0.000 0.257 81 Q C -0.967 174.724 176.000 -0.516 0.000 0.941 81 Q CA 0.129 55.735 55.803 -0.329 0.000 0.931 81 Q CB 1.318 29.940 28.738 -0.193 0.000 1.215 81 Q HN 0.770 nan 8.270 nan 0.000 0.437 82 M N 2.328 121.546 119.600 -0.637 0.000 2.424 82 M HA 0.670 5.148 4.480 -0.004 0.000 0.243 82 M C -0.467 175.614 176.300 -0.365 0.000 0.874 82 M CA -0.863 53.903 55.300 -0.890 0.000 1.442 82 M CB 1.335 33.193 32.600 -1.238 0.000 1.345 82 M HN 0.394 nan 8.290 nan 0.000 0.767 83 R N -1.457 119.097 120.500 0.090 0.000 2.781 83 R HA 0.617 4.954 4.340 -0.004 0.000 0.269 83 R C 0.220 176.569 176.300 0.082 0.000 1.025 83 R CA -0.170 55.972 56.100 0.070 0.000 0.914 83 R CB 1.053 31.387 30.300 0.055 0.000 1.236 83 R HN 0.725 nan 8.270 nan 0.000 0.465 84 A N 0.882 123.746 122.820 0.075 0.000 1.978 84 A HA -0.222 4.096 4.320 -0.004 0.000 0.220 84 A C 1.622 179.260 177.584 0.090 0.000 1.170 84 A CA 2.086 54.175 52.037 0.086 0.000 0.636 84 A CB -0.720 18.328 19.000 0.080 0.000 0.810 84 A HN 0.842 nan 8.150 nan 0.000 0.448 85 E N -0.326 119.921 120.200 0.078 0.000 2.204 85 E HA -0.199 4.148 4.350 -0.004 0.000 0.194 85 E C 0.598 177.255 176.600 0.095 0.000 0.989 85 E CA 1.111 57.556 56.400 0.074 0.000 0.824 85 E CB -0.485 29.247 29.700 0.053 0.000 0.756 85 E HN 0.518 nan 8.360 nan 0.000 0.477 86 D N 1.308 121.785 120.400 0.128 0.000 2.384 86 D HA -0.026 4.611 4.640 -0.004 0.000 0.222 86 D C -0.011 176.435 176.300 0.243 0.000 0.976 86 D CA 0.473 54.600 54.000 0.213 0.000 0.915 86 D CB 0.042 41.009 40.800 0.279 0.000 0.896 86 D HN 0.057 nan 8.370 nan 0.000 0.523 87 S N 0.519 116.317 115.700 0.162 0.000 2.481 87 S HA 0.404 4.872 4.470 -0.004 0.000 0.282 87 S C 0.342 175.011 174.600 0.115 0.000 1.243 87 S CA -0.295 57.993 58.200 0.148 0.000 1.078 87 S CB 1.109 64.373 63.200 0.105 0.000 0.916 87 S HN 0.352 nan 8.310 nan 0.000 0.495 88 A N 3.366 126.270 122.820 0.139 0.000 2.456 88 A HA 0.659 4.977 4.320 -0.004 0.000 0.294 88 A C -0.691 176.895 177.584 0.003 0.000 1.057 88 A CA -0.930 51.105 52.037 -0.004 0.000 0.623 88 A CB 0.549 19.448 19.000 -0.167 0.000 1.338 88 A HN 0.468 nan 8.150 nan 0.000 0.464 89 T N 1.381 115.867 114.554 -0.114 0.000 2.767 89 T HA 0.583 4.930 4.350 -0.004 0.000 0.288 89 T C -1.281 173.228 174.700 -0.318 0.000 0.963 89 T CA 0.504 62.520 62.100 -0.140 0.000 1.019 89 T CB -0.122 68.625 68.868 -0.203 0.000 0.923 89 T HN 0.321 nan 8.240 nan 0.000 0.468 90 Y N 2.400 122.597 120.300 -0.171 0.000 2.342 90 Y HA 0.526 5.073 4.550 -0.004 0.000 0.334 90 Y C -0.230 175.662 175.900 -0.013 0.000 1.067 90 Y CA -0.987 57.120 58.100 0.012 0.000 1.128 90 Y CB 0.822 39.349 38.460 0.111 0.000 1.200 90 Y HN 0.565 nan 8.280 nan 0.000 0.464 91 Y N 1.121 121.716 120.300 0.493 0.000 2.562 91 Y HA 0.653 5.200 4.550 -0.005 0.000 0.343 91 Y C 0.003 175.969 175.900 0.110 0.000 1.025 91 Y CA -1.406 56.899 58.100 0.342 0.000 1.082 91 Y CB 1.564 40.263 38.460 0.398 0.000 1.264 91 Y HN 0.713 nan 8.280 nan 0.000 0.478 92 c N 0.213 118.803 118.600 -0.016 0.000 2.779 92 c HA 1.056 5.624 4.570 -0.004 0.000 0.314 92 c C -0.363 173.531 174.090 -0.328 0.000 1.231 92 c CA -0.899 55.124 56.329 -0.510 0.000 1.652 92 c CB 0.831 42.799 42.510 -0.904 0.000 2.198 92 c HN 1.113 nan 8.230 nan 0.000 0.483 93 A N 1.623 124.186 122.820 -0.429 0.000 2.610 93 A HA 0.952 5.269 4.320 -0.004 0.000 0.291 93 A C -0.875 176.542 177.584 -0.279 0.000 1.086 93 A CA -0.893 50.874 52.037 -0.450 0.000 0.677 93 A CB 1.258 19.659 19.000 -0.998 0.000 1.278 93 A HN 1.245 nan 8.150 nan 0.000 0.414 94 R N 0.559 120.930 120.500 -0.215 0.000 2.668 94 R HA 0.770 5.107 4.340 -0.004 0.000 0.279 94 R C -1.548 174.734 176.300 -0.030 0.000 0.976 94 R CA -0.492 55.540 56.100 -0.114 0.000 0.978 94 R CB 1.650 31.755 30.300 -0.325 0.000 1.133 94 R HN 0.517 nan 8.270 nan 0.000 0.484 95 D N 0.552 121.005 120.400 0.087 0.000 2.646 95 D HA 0.642 5.280 4.640 -0.004 0.000 0.245 95 D C -0.699 175.604 176.300 0.005 0.000 1.099 95 D CA -0.305 53.697 54.000 0.004 0.000 0.849 95 D CB 2.098 42.809 40.800 -0.148 0.000 1.448 95 D HN 0.788 nan 8.370 nan 0.000 0.489 96 G N 0.586 109.347 108.800 -0.066 0.000 2.562 96 G HA2 0.097 4.054 3.960 -0.004 0.000 0.190 96 G HA3 0.097 4.054 3.960 -0.004 0.000 0.190 96 G C 0.257 175.013 174.900 -0.239 0.000 1.196 96 G CA -0.152 44.809 45.100 -0.231 0.000 0.986 96 G HN 0.265 nan 8.290 nan 0.000 0.512 97 S N -0.285 115.235 115.700 -0.301 0.000 2.571 97 S HA 0.010 4.478 4.470 -0.004 0.000 0.245 97 S C 0.216 174.377 174.600 -0.732 0.000 0.976 97 S CA 1.275 59.178 58.200 -0.494 0.000 0.954 97 S CB -0.364 62.498 63.200 -0.564 0.000 0.756 97 S HN 0.370 nan 8.310 nan 0.000 0.535 98 Y N -0.079 120.215 120.300 -0.010 0.000 2.734 98 Y HA 0.538 5.087 4.550 -0.002 0.000 0.251 98 Y C 0.661 176.572 175.900 0.019 0.000 1.049 98 Y CA -0.507 57.603 58.100 0.017 0.000 1.103 98 Y CB -0.613 37.884 38.460 0.062 0.000 1.201 98 Y HN 0.188 nan 8.280 nan 0.000 0.618 99 A N 0.485 123.336 122.820 0.052 0.000 5.813 99 A HA -0.311 4.007 4.320 -0.004 0.000 0.291 99 A C 0.497 178.121 177.584 0.066 0.000 1.970 99 A CA 1.264 53.316 52.037 0.026 0.000 0.717 99 A CB -1.021 18.012 19.000 0.054 0.000 1.222 99 A HN 0.367 nan 8.150 nan 0.000 0.377 100 M N 1.816 121.460 119.600 0.074 0.000 3.422 100 M HA 0.138 4.616 4.480 -0.004 0.000 0.248 100 M C 0.769 177.183 176.300 0.191 0.000 1.433 100 M CA 0.585 55.899 55.300 0.024 0.000 1.592 100 M CB -0.377 32.158 32.600 -0.109 0.000 1.078 100 M HN 0.714 nan 8.290 nan 0.000 0.578 101 D N 0.356 120.856 120.400 0.167 0.000 2.317 101 D HA -0.137 4.501 4.640 -0.004 0.000 0.211 101 D C -0.306 175.952 176.300 -0.071 0.000 0.966 101 D CA 1.020 55.088 54.000 0.112 0.000 0.876 101 D CB 0.047 40.954 40.800 0.178 0.000 0.927 101 D HN 0.316 nan 8.370 nan 0.000 0.519 102 Y N -0.777 119.554 120.300 0.051 0.000 2.346 102 Y HA 0.388 4.935 4.550 -0.004 0.000 0.332 102 Y C -0.801 175.135 175.900 0.060 0.000 0.985 102 Y CA -1.187 56.943 58.100 0.050 0.000 1.112 102 Y CB 1.217 39.584 38.460 -0.154 0.000 1.170 102 Y HN -0.215 nan 8.280 nan 0.000 0.447 103 W N 1.308 122.608 121.300 -0.001 0.000 2.719 103 W HA 0.740 5.399 4.660 -0.002 0.000 0.352 103 W C 0.457 177.008 176.519 0.053 0.000 1.085 103 W CA -1.211 56.135 57.345 0.002 0.000 1.187 103 W CB 1.283 30.693 29.460 -0.084 0.000 1.417 103 W HN 0.658 nan 8.180 nan 0.000 0.557 104 G N 0.736 109.736 108.800 0.334 0.000 2.543 104 G HA2 0.294 4.252 3.960 -0.004 0.000 0.290 104 G HA3 0.294 4.252 3.960 -0.004 0.000 0.290 104 G C 0.484 175.609 174.900 0.374 0.000 1.310 104 G CA -0.373 44.892 45.100 0.275 0.000 1.025 104 G HN 0.463 nan 8.290 nan 0.000 0.502 105 Q N -0.633 119.342 119.800 0.292 0.000 2.398 105 Q HA 0.279 4.616 4.340 -0.004 0.000 0.204 105 Q C 0.893 177.117 176.000 0.373 0.000 0.932 105 Q CA 0.897 56.884 55.803 0.307 0.000 0.916 105 Q CB -0.155 28.686 28.738 0.173 0.000 1.024 105 Q HN 1.801 nan 8.270 nan 0.000 0.504 106 G N 0.140 109.094 108.800 0.256 0.000 2.662 106 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.686 106 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.686 106 G C -1.204 173.683 174.900 -0.020 0.000 1.271 106 G CA -0.234 44.808 45.100 -0.098 0.000 0.816 106 G HN 0.320 nan 8.290 nan 0.000 0.608 107 T N -0.690 113.857 114.554 -0.012 0.000 2.893 107 T HA 0.698 5.046 4.350 -0.004 0.000 0.293 107 T C 0.115 174.842 174.700 0.045 0.000 1.027 107 T CA 0.604 62.727 62.100 0.039 0.000 0.988 107 T CB 1.535 70.451 68.868 0.079 0.000 1.043 107 T HN 1.690 nan 8.240 nan 0.000 0.461 108 S N 2.936 118.649 115.700 0.021 0.000 2.508 108 S HA 0.722 5.189 4.470 -0.004 0.000 0.284 108 S C -0.792 173.831 174.600 0.038 0.000 1.192 108 S CA -0.458 57.761 58.200 0.032 0.000 1.070 108 S CB 0.478 63.672 63.200 -0.010 0.000 1.004 108 S HN 0.561 nan 8.310 nan 0.000 0.493 109 V N 4.524 124.495 119.914 0.095 0.000 2.588 109 V HA 0.564 4.682 4.120 -0.004 0.000 0.304 109 V C -0.416 175.717 176.094 0.065 0.000 1.042 109 V CA -0.608 61.727 62.300 0.057 0.000 0.877 109 V CB 2.285 34.135 31.823 0.045 0.000 0.996 109 V HN 0.986 nan 8.190 nan 0.000 0.425 110 T N 3.694 118.261 114.554 0.023 0.000 2.841 110 T HA 0.529 4.877 4.350 -0.004 0.000 0.285 110 T C -0.604 174.135 174.700 0.066 0.000 0.991 110 T CA -0.455 61.664 62.100 0.033 0.000 0.966 110 T CB 1.748 70.591 68.868 -0.043 0.000 0.962 110 T HN 0.315 nan 8.240 nan 0.000 0.438 111 V N 3.099 123.070 119.914 0.095 0.000 2.311 111 V HA 0.743 4.861 4.120 -0.004 0.000 0.275 111 V C 0.069 176.244 176.094 0.136 0.000 1.022 111 V CA -0.357 62.002 62.300 0.098 0.000 0.830 111 V CB 0.875 32.751 31.823 0.088 0.000 1.012 111 V HN 0.935 nan 8.190 nan 0.000 0.452 112 S N 2.746 118.538 115.700 0.154 0.000 2.535 112 S HA 0.362 4.830 4.470 -0.004 0.000 0.272 112 S C 0.824 175.497 174.600 0.121 0.000 1.149 112 S CA -0.197 58.110 58.200 0.178 0.000 0.888 112 S CB 2.277 65.689 63.200 0.352 0.000 1.110 112 S HN 0.568 nan 8.310 nan 0.000 0.463 113 S N 2.221 117.960 115.700 0.065 0.000 2.402 113 S HA 0.151 4.619 4.470 -0.004 0.000 0.229 113 S C 1.208 175.809 174.600 0.003 0.000 1.021 113 S CA 0.796 59.012 58.200 0.028 0.000 0.974 113 S CB -0.523 62.681 63.200 0.007 0.000 0.800 113 S HN 1.073 nan 8.310 nan 0.000 0.484 114 A N 2.363 125.155 122.820 -0.048 0.000 2.583 114 A HA 0.340 4.658 4.320 -0.004 0.000 0.231 114 A C 0.783 178.326 177.584 -0.068 0.000 1.065 114 A CA -0.038 51.890 52.037 -0.181 0.000 0.760 114 A CB 0.005 18.672 19.000 -0.555 0.000 1.001 114 A HN 0.475 nan 8.150 nan 0.000 0.509 115 S N 0.820 116.476 115.700 -0.074 0.000 2.713 115 S HA 0.610 5.078 4.470 -0.004 0.000 0.283 115 S C 0.329 175.028 174.600 0.165 0.000 1.161 115 S CA -0.313 57.917 58.200 0.049 0.000 0.999 115 S CB 0.795 64.011 63.200 0.026 0.000 1.039 115 S HN 0.782 nan 8.310 nan 0.000 0.548 116 T N 1.419 116.092 114.554 0.198 0.000 2.802 116 T HA 0.420 4.767 4.350 -0.004 0.000 0.305 116 T C -0.065 174.783 174.700 0.247 0.000 1.053 116 T CA -0.016 62.241 62.100 0.262 0.000 1.058 116 T CB 0.107 69.063 68.868 0.148 0.000 0.988 116 T HN 0.768 nan 8.240 nan 0.000 0.539 117 K N 0.359 120.959 120.400 0.333 0.000 2.587 117 K HA 0.477 4.794 4.320 -0.004 0.000 0.256 117 K C -0.397 176.411 176.600 0.347 0.000 0.974 117 K CA -0.404 56.053 56.287 0.283 0.000 0.855 117 K CB 0.894 33.547 32.500 0.255 0.000 1.292 117 K HN 0.723 nan 8.250 nan 0.000 0.444 118 G N 4.293 113.240 108.800 0.246 0.000 2.467 118 G HA2 0.464 4.422 3.960 -0.004 0.000 0.257 118 G HA3 0.464 4.422 3.960 -0.004 0.000 0.257 118 G C -2.329 172.634 174.900 0.105 0.000 1.227 118 G CA -1.123 44.100 45.100 0.205 0.000 0.835 118 G HN 0.537 nan 8.290 nan 0.000 0.556 119 P HA 0.357 nan 4.420 nan 0.000 0.281 119 P C -0.631 176.637 177.300 -0.054 0.000 1.281 119 P CA -0.518 62.595 63.100 0.021 0.000 0.811 119 P CB 1.613 33.273 31.700 -0.066 0.000 1.154 120 S N -0.607 115.038 115.700 -0.092 0.000 2.482 120 S HA 0.448 4.916 4.470 -0.004 0.000 0.303 120 S C -0.369 173.918 174.600 -0.523 0.000 1.091 120 S CA -0.638 57.375 58.200 -0.311 0.000 1.057 120 S CB 1.208 64.229 63.200 -0.299 0.000 1.031 120 S HN 0.201 nan 8.310 nan 0.000 0.485 121 V N 3.978 123.532 119.914 -0.600 0.000 2.357 121 V HA 0.534 4.651 4.120 -0.004 0.000 0.284 121 V C -0.968 174.771 176.094 -0.592 0.000 1.018 121 V CA -0.502 61.514 62.300 -0.474 0.000 0.841 121 V CB 0.193 31.863 31.823 -0.255 0.000 0.991 121 V HN 0.781 nan 8.190 nan 0.000 0.437 122 F N 5.852 125.817 119.950 0.025 0.000 2.541 122 F HA 0.707 5.232 4.527 -0.004 0.000 0.331 122 F C -2.148 173.679 175.800 0.046 0.000 1.057 122 F CA -2.656 55.363 58.000 0.032 0.000 0.975 122 F CB 1.898 40.919 39.000 0.034 0.000 1.246 122 F HN 0.275 nan 8.300 nan 0.000 0.484 123 P HA 0.300 nan 4.420 nan 0.000 0.292 123 P C -0.975 176.426 177.300 0.167 0.000 1.283 123 P CA -0.319 62.891 63.100 0.183 0.000 0.835 123 P CB 1.795 33.586 31.700 0.152 0.000 1.017 124 L N 2.119 123.440 121.223 0.164 0.000 2.701 124 L HA 0.364 4.702 4.340 -0.004 0.000 0.237 124 L C 0.984 177.912 176.870 0.096 0.000 1.204 124 L CA -0.791 54.121 54.840 0.120 0.000 1.109 124 L CB 0.067 42.201 42.059 0.126 0.000 1.409 124 L HN 0.407 nan 8.230 nan 0.000 0.428 125 A N 2.159 125.031 122.820 0.088 0.000 2.565 125 A HA 0.212 4.529 4.320 -0.004 0.000 0.237 125 A C -2.028 175.579 177.584 0.038 0.000 1.053 125 A CA -0.684 51.395 52.037 0.070 0.000 0.755 125 A CB -0.443 18.598 19.000 0.067 0.000 0.980 125 A HN 0.339 nan 8.150 nan 0.000 0.506 126 P HA 0.057 nan 4.420 nan 0.000 0.257 126 P C -0.297 177.008 177.300 0.007 0.000 1.359 126 P CA 0.266 63.364 63.100 -0.002 0.000 1.239 126 P CB -0.322 31.371 31.700 -0.011 0.000 1.549 127 S N 2.101 117.804 115.700 0.006 0.000 3.897 127 S HA -0.132 4.336 4.470 -0.004 0.000 0.466 127 S C 1.618 176.221 174.600 0.006 0.000 1.095 127 S CA 0.384 58.587 58.200 0.006 0.000 1.179 127 S CB -0.451 62.749 63.200 -0.000 0.000 0.777 127 S HN 0.421 nan 8.310 nan 0.000 0.521 128 S N 4.175 119.882 115.700 0.012 0.000 2.402 128 S HA -0.267 4.201 4.470 -0.004 0.000 0.281 128 S C 1.195 175.800 174.600 0.008 0.000 1.097 128 S CA 1.513 59.721 58.200 0.013 0.000 1.368 128 S CB -0.320 62.888 63.200 0.013 0.000 1.255 128 S HN 0.772 nan 8.310 nan 0.000 0.450 129 K N 2.390 122.793 120.400 0.006 0.000 3.245 129 K HA 0.164 4.481 4.320 -0.004 0.000 0.285 129 K C -0.248 176.352 176.600 0.000 0.000 1.156 129 K CA -0.103 56.185 56.287 0.003 0.000 1.162 129 K CB -0.447 32.054 32.500 0.002 0.000 1.365 129 K HN 0.162 nan 8.250 nan 0.000 0.316 130 S N 2.306 118.005 115.700 -0.001 0.000 3.364 130 S HA -0.077 4.391 4.470 -0.004 0.000 0.398 130 S C 0.401 174.998 174.600 -0.006 0.000 1.011 130 S CA 0.366 58.563 58.200 -0.006 0.000 1.756 130 S CB -0.569 62.626 63.200 -0.008 0.000 1.100 130 S HN 0.383 nan 8.310 nan 0.000 0.613 131 T N 3.928 118.478 114.554 -0.007 0.000 2.836 131 T HA -0.097 4.251 4.350 -0.004 0.000 0.343 131 T C 0.862 175.558 174.700 -0.007 0.000 1.081 131 T CA 0.028 62.124 62.100 -0.007 0.000 1.126 131 T CB 0.056 68.919 68.868 -0.008 0.000 1.060 131 T HN 0.649 nan 8.240 nan 0.000 0.536 132 S N 1.771 117.468 115.700 -0.006 0.000 4.001 132 S HA 0.226 4.694 4.470 -0.004 0.000 0.457 132 S C 0.699 175.295 174.600 -0.007 0.000 0.787 132 S CA 0.310 58.507 58.200 -0.005 0.000 1.758 132 S CB -1.099 62.098 63.200 -0.005 0.000 1.159 132 S HN 1.188 nan 8.310 nan 0.000 0.562 133 G N 0.875 109.671 108.800 -0.007 0.000 2.476 133 G HA2 0.500 4.457 3.960 -0.004 0.000 0.309 133 G HA3 0.500 4.457 3.960 -0.004 0.000 0.309 133 G C 0.231 175.126 174.900 -0.008 0.000 1.575 133 G CA -0.224 44.871 45.100 -0.009 0.000 0.913 133 G HN 0.561 nan 8.290 nan 0.000 0.623 134 G N -0.273 108.522 108.800 -0.007 0.000 2.777 134 G HA2 0.365 4.322 3.960 -0.004 0.000 0.211 134 G HA3 0.365 4.322 3.960 -0.004 0.000 0.211 134 G C 0.803 175.698 174.900 -0.009 0.000 1.149 134 G CA 1.233 46.330 45.100 -0.005 0.000 0.785 134 G HN 1.114 nan 8.290 nan 0.000 0.536 135 T N -0.086 114.459 114.554 -0.015 0.000 2.779 135 T HA 0.696 5.044 4.350 -0.004 0.000 0.280 135 T C -0.173 174.506 174.700 -0.035 0.000 0.987 135 T CA -0.164 61.921 62.100 -0.025 0.000 0.966 135 T CB 1.415 70.268 68.868 -0.024 0.000 0.933 135 T HN 0.272 nan 8.240 nan 0.000 0.442 136 A N 3.454 126.243 122.820 -0.052 0.000 2.311 136 A HA 0.957 5.275 4.320 -0.004 0.000 0.334 136 A C -0.020 177.504 177.584 -0.100 0.000 1.139 136 A CA -0.709 51.288 52.037 -0.066 0.000 0.830 136 A CB 1.131 20.093 19.000 -0.065 0.000 1.234 136 A HN 1.367 nan 8.150 nan 0.000 0.483 137 A N 0.669 123.435 122.820 -0.090 0.000 2.371 137 A HA 0.792 5.110 4.320 -0.004 0.000 0.311 137 A C -0.646 176.875 177.584 -0.105 0.000 1.068 137 A CA -0.453 51.521 52.037 -0.104 0.000 0.744 137 A CB 0.630 19.595 19.000 -0.059 0.000 1.239 137 A HN 1.855 nan 8.150 nan 0.000 0.435 138 L N -0.440 120.694 121.223 -0.149 0.000 2.568 138 L HA 1.061 5.399 4.340 -0.004 0.000 0.257 138 L C -0.070 176.767 176.870 -0.056 0.000 1.024 138 L CA -0.486 54.300 54.840 -0.091 0.000 0.854 138 L CB 1.666 43.645 42.059 -0.133 0.000 1.460 138 L HN 1.275 nan 8.230 nan 0.000 0.409 139 G N -0.720 108.173 108.800 0.155 0.000 2.494 139 G HA2 0.559 4.516 3.960 -0.004 0.000 0.308 139 G HA3 0.559 4.516 3.960 -0.004 0.000 0.308 139 G C -1.991 173.192 174.900 0.470 0.000 1.263 139 G CA -0.377 44.981 45.100 0.431 0.000 0.840 139 G HN 0.801 nan 8.290 nan 0.000 0.479 140 c N -0.743 118.107 118.600 0.416 0.000 2.712 140 c HA 0.755 5.322 4.570 -0.004 0.000 0.308 140 c C -0.625 173.575 174.090 0.182 0.000 1.201 140 c CA -0.508 55.946 56.329 0.207 0.000 1.554 140 c CB 1.080 43.597 42.510 0.013 0.000 2.117 140 c HN 0.762 nan 8.230 nan 0.000 0.480 141 L N 3.541 124.868 121.223 0.172 0.000 2.277 141 L HA 0.603 4.941 4.340 -0.004 0.000 0.284 141 L C -0.592 176.376 176.870 0.164 0.000 1.028 141 L CA 0.161 55.118 54.840 0.197 0.000 0.835 141 L CB 0.884 43.099 42.059 0.260 0.000 1.215 141 L HN 0.537 nan 8.230 nan 0.000 0.425 142 V N 5.586 125.580 119.914 0.134 0.000 2.353 142 V HA 0.387 4.505 4.120 -0.004 0.000 0.264 142 V C 0.220 176.462 176.094 0.247 0.000 1.049 142 V CA -0.461 61.895 62.300 0.093 0.000 0.896 142 V CB 0.507 32.330 31.823 -0.001 0.000 1.025 142 V HN 0.734 nan 8.190 nan 0.000 0.475 143 K N 3.292 123.833 120.400 0.236 0.000 2.318 143 K HA 0.426 4.744 4.320 -0.004 0.000 0.249 143 K C -0.855 175.896 176.600 0.252 0.000 0.942 143 K CA -0.589 55.863 56.287 0.275 0.000 0.808 143 K CB 1.394 34.078 32.500 0.308 0.000 1.189 143 K HN 0.635 nan 8.250 nan 0.000 0.428 144 D N 2.174 122.678 120.400 0.173 0.000 2.848 144 D HA -0.209 4.429 4.640 -0.004 0.000 0.245 144 D C -1.160 175.250 176.300 0.183 0.000 1.122 144 D CA 1.240 55.313 54.000 0.121 0.000 0.769 144 D CB -1.600 39.275 40.800 0.126 0.000 1.025 144 D HN 0.514 nan 8.370 nan 0.000 0.423 145 Y N -1.638 118.733 120.300 0.119 0.000 2.602 145 Y HA 0.828 5.377 4.550 -0.003 0.000 0.342 145 Y C -0.986 175.117 175.900 0.339 0.000 1.029 145 Y CA -1.792 56.370 58.100 0.104 0.000 1.080 145 Y CB 1.634 39.972 38.460 -0.205 0.000 1.284 145 Y HN -0.038 nan 8.280 nan 0.000 0.485 146 F N 2.894 123.082 119.950 0.397 0.000 2.669 146 F HA 0.577 5.102 4.527 -0.003 0.000 0.315 146 F C -3.012 173.033 175.800 0.409 0.000 1.109 146 F CA -1.857 56.369 58.000 0.378 0.000 1.028 146 F CB 2.170 41.306 39.000 0.227 0.000 1.287 146 F HN 0.460 nan 8.300 nan 0.000 0.452 147 P HA 0.293 nan 4.420 nan 0.000 0.341 147 P C -1.004 176.227 177.300 -0.115 0.000 1.297 147 P CA -0.142 62.474 63.100 -0.807 0.000 0.761 147 P CB 1.351 32.580 31.700 -0.785 0.000 1.574 148 E N -0.214 119.796 120.200 -0.317 0.000 2.312 148 E HA 0.359 4.707 4.350 -0.004 0.000 0.259 148 E C -1.823 174.747 176.600 -0.050 0.000 1.122 148 E CA -1.373 54.953 56.400 -0.123 0.000 0.922 148 E CB 0.229 29.728 29.700 -0.334 0.000 1.109 148 E HN 0.446 nan 8.360 nan 0.000 0.442 149 P HA 0.323 nan 4.420 nan 0.000 0.309 149 P C -1.126 176.195 177.300 0.035 0.000 1.302 149 P CA -0.583 62.528 63.100 0.017 0.000 0.835 149 P CB 1.280 32.973 31.700 -0.012 0.000 1.324 150 V N -4.218 115.646 119.914 -0.084 0.000 2.709 150 V HA 0.623 4.741 4.120 -0.004 0.000 0.308 150 V C -0.345 175.677 176.094 -0.119 0.000 1.062 150 V CA -0.457 61.718 62.300 -0.208 0.000 0.901 150 V CB 1.230 32.686 31.823 -0.612 0.000 1.003 150 V HN 0.446 nan 8.190 nan 0.000 0.425 151 T N 3.692 118.187 114.554 -0.099 0.000 2.837 151 T HA 0.707 5.055 4.350 -0.004 0.000 0.285 151 T C -0.459 174.183 174.700 -0.097 0.000 0.984 151 T CA -0.302 61.757 62.100 -0.069 0.000 1.049 151 T CB 1.455 70.294 68.868 -0.049 0.000 0.947 151 T HN 0.786 nan 8.240 nan 0.000 0.472 152 V N 3.594 123.463 119.914 -0.075 0.000 2.532 152 V HA 0.561 4.678 4.120 -0.004 0.000 0.294 152 V C -0.154 175.885 176.094 -0.091 0.000 1.036 152 V CA -0.850 61.377 62.300 -0.122 0.000 0.876 152 V CB 1.644 33.409 31.823 -0.096 0.000 1.012 152 V HN 1.045 nan 8.190 nan 0.000 0.432 153 S N 3.015 118.623 115.700 -0.153 0.000 2.677 153 S HA 0.849 5.316 4.470 -0.004 0.000 0.304 153 S C -1.587 172.904 174.600 -0.182 0.000 1.108 153 S CA -0.770 57.404 58.200 -0.043 0.000 0.944 153 S CB 2.032 65.230 63.200 -0.003 0.000 1.127 153 S HN 0.480 nan 8.310 nan 0.000 0.511 154 W N 0.736 122.053 121.300 0.028 0.000 2.532 154 W HA 0.554 5.210 4.660 -0.007 0.000 0.321 154 W C -0.091 176.454 176.519 0.044 0.000 1.037 154 W CA -0.294 57.081 57.345 0.051 0.000 1.220 154 W CB 0.501 30.008 29.460 0.079 0.000 1.361 154 W HN 0.960 nan 8.180 nan 0.000 0.468 155 N N 3.043 121.875 118.700 0.220 0.000 2.667 155 N HA -0.256 4.482 4.740 -0.004 0.000 0.263 155 N C 0.277 175.835 175.510 0.080 0.000 1.038 155 N CA 0.740 53.867 53.050 0.129 0.000 0.749 155 N CB -0.731 37.841 38.487 0.141 0.000 0.892 155 N HN 0.582 nan 8.380 nan 0.000 0.546 156 S N -1.747 113.977 115.700 0.039 0.000 3.270 156 S HA -0.278 4.190 4.470 -0.004 0.000 0.330 156 S C 1.519 176.139 174.600 0.034 0.000 1.222 156 S CA 1.925 60.137 58.200 0.020 0.000 0.971 156 S CB -1.290 61.917 63.200 0.012 0.000 1.007 156 S HN 1.267 nan 8.310 nan 0.000 0.614 157 G N -0.643 108.196 108.800 0.065 0.000 2.278 157 G HA2 -0.068 3.890 3.960 -0.004 0.000 0.210 157 G HA3 -0.068 3.890 3.960 -0.004 0.000 0.210 157 G C 0.913 175.856 174.900 0.071 0.000 1.000 157 G CA 0.850 45.989 45.100 0.065 0.000 0.635 157 G HN 1.507 nan 8.290 nan 0.000 0.495 158 A N -0.314 122.547 122.820 0.068 0.000 1.940 158 A HA 0.386 4.704 4.320 -0.004 0.000 0.219 158 A C 1.370 178.999 177.584 0.074 0.000 1.176 158 A CA 1.784 53.856 52.037 0.058 0.000 0.631 158 A CB -0.159 18.868 19.000 0.045 0.000 0.814 158 A HN 1.308 nan 8.150 nan 0.000 0.446 159 L N 0.128 121.425 121.223 0.123 0.000 2.313 159 L HA 0.416 4.754 4.340 -0.004 0.000 0.282 159 L C 0.707 177.638 176.870 0.101 0.000 1.092 159 L CA 1.066 55.983 54.840 0.128 0.000 0.831 159 L CB 0.946 43.133 42.059 0.212 0.000 1.159 159 L HN 0.164 nan 8.230 nan 0.000 0.442 160 T N 0.987 115.566 114.554 0.040 0.000 3.048 160 T HA 0.144 4.492 4.350 -0.004 0.000 0.254 160 T C 0.536 175.212 174.700 -0.039 0.000 0.942 160 T CA -0.001 62.104 62.100 0.008 0.000 0.931 160 T CB 0.273 69.146 68.868 0.007 0.000 1.220 160 T HN 0.514 nan 8.240 nan 0.000 0.503 161 S N 1.384 117.063 115.700 -0.034 0.000 2.516 161 S HA 0.429 4.897 4.470 -0.004 0.000 0.282 161 S C 1.151 175.704 174.600 -0.079 0.000 1.286 161 S CA 0.503 58.674 58.200 -0.049 0.000 1.066 161 S CB 0.285 63.470 63.200 -0.025 0.000 0.884 161 S HN 0.762 nan 8.310 nan 0.000 0.491 162 G N 2.694 111.443 108.800 -0.084 0.000 2.338 162 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.296 162 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.296 162 G C -0.185 174.656 174.900 -0.098 0.000 1.040 162 G CA 0.023 45.088 45.100 -0.058 0.000 1.004 162 G HN 0.713 nan 8.290 nan 0.000 0.509 163 V N 0.510 120.302 119.914 -0.203 0.000 2.417 163 V HA 0.619 4.737 4.120 -0.004 0.000 0.291 163 V C -0.093 175.825 176.094 -0.294 0.000 1.024 163 V CA -0.887 61.300 62.300 -0.188 0.000 0.861 163 V CB 1.692 33.443 31.823 -0.119 0.000 0.985 163 V HN 0.464 nan 8.190 nan 0.000 0.436 164 H N 1.356 120.389 119.070 -0.061 0.000 2.727 164 H HA 0.561 5.117 4.556 0.001 0.000 0.330 164 H C -0.256 175.008 175.328 -0.107 0.000 0.986 164 H CA -0.263 55.690 56.048 -0.158 0.000 1.251 164 H CB 1.755 31.355 29.762 -0.271 0.000 1.493 164 H HN 0.615 nan 8.280 nan 0.000 0.515 165 T N 4.471 118.999 114.554 -0.043 0.000 2.758 165 T HA 0.316 4.663 4.350 -0.004 0.000 0.285 165 T C -0.234 174.420 174.700 -0.077 0.000 0.981 165 T CA -0.556 61.584 62.100 0.068 0.000 0.965 165 T CB 0.196 69.120 68.868 0.094 0.000 0.927 165 T HN 0.204 nan 8.240 nan 0.000 0.448 166 F N 3.225 123.257 119.950 0.137 0.000 2.370 166 F HA 0.448 4.975 4.527 -0.000 0.000 0.319 166 F C -1.745 174.120 175.800 0.108 0.000 1.129 166 F CA -2.392 55.677 58.000 0.116 0.000 1.109 166 F CB 0.070 39.133 39.000 0.105 0.000 1.262 166 F HN 0.325 nan 8.300 nan 0.000 0.534 167 P HA 0.228 nan 4.420 nan 0.000 0.271 167 P C -1.000 176.432 177.300 0.219 0.000 1.216 167 P CA -0.290 62.926 63.100 0.193 0.000 0.771 167 P CB 0.592 32.388 31.700 0.160 0.000 0.864 168 A N 2.879 125.820 122.820 0.202 0.000 2.425 168 A HA 0.449 4.767 4.320 -0.004 0.000 0.242 168 A C 0.248 177.982 177.584 0.249 0.000 1.077 168 A CA -0.044 52.141 52.037 0.246 0.000 0.781 168 A CB -0.155 18.992 19.000 0.246 0.000 1.020 168 A HN 0.467 nan 8.150 nan 0.000 0.494 169 V N 0.048 120.099 119.914 0.229 0.000 3.001 169 V HA 0.694 4.812 4.120 -0.004 0.000 0.314 169 V C -0.266 175.862 176.094 0.058 0.000 1.099 169 V CA -1.048 61.341 62.300 0.148 0.000 0.989 169 V CB 1.672 33.544 31.823 0.082 0.000 1.040 169 V HN 0.792 nan 8.190 nan 0.000 0.434 170 L N 2.451 123.640 121.223 -0.057 0.000 2.264 170 L HA 0.484 4.822 4.340 -0.004 0.000 0.289 170 L C 0.149 176.921 176.870 -0.164 0.000 1.044 170 L CA -0.244 54.435 54.840 -0.269 0.000 0.807 170 L CB 1.482 43.373 42.059 -0.281 0.000 1.192 170 L HN 0.842 nan 8.230 nan 0.000 0.425 171 Q N 1.211 120.903 119.800 -0.179 0.000 2.259 171 Q HA 0.094 4.431 4.340 -0.004 0.000 0.246 171 Q C 1.201 177.139 176.000 -0.103 0.000 0.920 171 Q CA -0.180 55.560 55.803 -0.106 0.000 0.895 171 Q CB 1.444 30.133 28.738 -0.082 0.000 1.220 171 Q HN 0.779 nan 8.270 nan 0.000 0.439 172 S N -0.061 115.597 115.700 -0.069 0.000 2.512 172 S HA -0.203 4.265 4.470 -0.004 0.000 0.253 172 S C 1.535 176.094 174.600 -0.067 0.000 0.984 172 S CA 1.440 59.604 58.200 -0.061 0.000 0.962 172 S CB -0.326 62.848 63.200 -0.042 0.000 0.747 172 S HN 0.677 nan 8.310 nan 0.000 0.525 173 S N -0.005 115.649 115.700 -0.076 0.000 2.524 173 S HA 0.465 4.933 4.470 -0.004 0.000 0.216 173 S C 1.571 176.107 174.600 -0.107 0.000 0.987 173 S CA 0.387 58.542 58.200 -0.075 0.000 0.909 173 S CB -0.455 62.711 63.200 -0.057 0.000 0.781 173 S HN 1.536 nan 8.310 nan 0.000 0.521 174 G N 0.818 109.535 108.800 -0.138 0.000 2.132 174 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.234 174 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.234 174 G C -0.220 174.565 174.900 -0.190 0.000 0.989 174 G CA 0.211 45.205 45.100 -0.178 0.000 0.676 174 G HN 0.529 nan 8.290 nan 0.000 0.522 175 L N -0.068 121.049 121.223 -0.177 0.000 2.329 175 L HA 0.629 4.967 4.340 -0.004 0.000 0.279 175 L C 0.543 177.242 176.870 -0.285 0.000 1.014 175 L CA -1.475 53.294 54.840 -0.118 0.000 0.814 175 L CB 1.099 43.134 42.059 -0.039 0.000 1.257 175 L HN 0.079 nan 8.230 nan 0.000 0.424 176 Y N 0.962 121.090 120.300 -0.287 0.000 2.299 176 Y HA 0.370 4.919 4.550 -0.003 0.000 0.335 176 Y C 0.746 176.331 175.900 -0.525 0.000 1.287 176 Y CA 0.377 58.177 58.100 -0.500 0.000 1.424 176 Y CB 1.417 39.365 38.460 -0.852 0.000 1.326 176 Y HN 0.509 nan 8.280 nan 0.000 0.567 177 S N 1.381 117.048 115.700 -0.055 0.000 2.537 177 S HA 0.766 5.234 4.470 -0.004 0.000 0.271 177 S C -2.073 172.668 174.600 0.234 0.000 1.148 177 S CA -0.680 57.598 58.200 0.130 0.000 0.868 177 S CB 0.701 63.951 63.200 0.083 0.000 1.115 177 S HN 0.665 nan 8.310 nan 0.000 0.461 178 L N 0.635 122.031 121.223 0.288 0.000 2.653 178 L HA 0.876 5.214 4.340 -0.004 0.000 0.257 178 L C -0.985 176.019 176.870 0.224 0.000 0.969 178 L CA -0.387 54.606 54.840 0.256 0.000 0.869 178 L CB 1.406 43.645 42.059 0.300 0.000 1.439 178 L HN 0.435 nan 8.230 nan 0.000 0.414 179 S N 0.463 116.300 115.700 0.229 0.000 2.621 179 S HA 0.865 5.333 4.470 -0.004 0.000 0.302 179 S C -0.835 173.992 174.600 0.379 0.000 1.093 179 S CA -0.575 57.769 58.200 0.239 0.000 1.017 179 S CB 1.679 64.956 63.200 0.129 0.000 1.077 179 S HN 0.852 nan 8.310 nan 0.000 0.517 180 S N 1.468 117.395 115.700 0.379 0.000 2.672 180 S HA 0.650 5.117 4.470 -0.004 0.000 0.291 180 S C -0.770 174.147 174.600 0.528 0.000 1.145 180 S CA -0.628 57.857 58.200 0.475 0.000 1.013 180 S CB 0.297 63.762 63.200 0.443 0.000 1.017 180 S HN 0.676 nan 8.310 nan 0.000 0.487 181 V N 2.473 122.631 119.914 0.406 0.000 3.103 181 V HA 1.027 5.144 4.120 -0.004 0.000 0.318 181 V C -0.455 175.594 176.094 -0.076 0.000 1.114 181 V CA -0.725 61.685 62.300 0.183 0.000 1.020 181 V CB 1.573 33.514 31.823 0.198 0.000 1.085 181 V HN 0.752 nan 8.190 nan 0.000 0.446 182 V N 1.373 121.107 119.914 -0.300 0.000 2.969 182 V HA 0.785 4.903 4.120 -0.004 0.000 0.304 182 V C -0.431 175.477 176.094 -0.310 0.000 1.192 182 V CA 0.450 62.497 62.300 -0.422 0.000 0.962 182 V CB 2.660 33.936 31.823 -0.911 0.000 1.045 182 V HN 1.408 nan 8.190 nan 0.000 0.428 183 T N 3.880 118.313 114.554 -0.202 0.000 2.807 183 T HA 0.857 5.205 4.350 -0.004 0.000 0.279 183 T C -0.418 174.187 174.700 -0.159 0.000 0.993 183 T CA -0.266 61.740 62.100 -0.157 0.000 0.970 183 T CB 1.363 70.189 68.868 -0.069 0.000 0.950 183 T HN 1.583 nan 8.240 nan 0.000 0.441 184 V N -0.980 118.835 119.914 -0.166 0.000 3.181 184 V HA 0.832 4.949 4.120 -0.004 0.000 0.307 184 V C -3.317 172.742 176.094 -0.059 0.000 1.310 184 V CA -3.202 59.036 62.300 -0.104 0.000 1.067 184 V CB 1.260 33.009 31.823 -0.124 0.000 1.081 184 V HN 0.589 nan 8.190 nan 0.000 0.453 185 P HA 0.374 nan 4.420 nan 0.000 0.275 185 P C 0.421 177.727 177.300 0.009 0.000 1.227 185 P CA 0.186 63.288 63.100 0.004 0.000 0.781 185 P CB 1.155 32.868 31.700 0.022 0.000 0.906 186 S N 0.656 116.357 115.700 0.002 0.000 2.461 186 S HA -0.089 4.379 4.470 -0.004 0.000 0.228 186 S C 1.665 176.279 174.600 0.023 0.000 1.005 186 S CA 1.079 59.283 58.200 0.008 0.000 0.942 186 S CB -0.477 62.723 63.200 0.000 0.000 0.776 186 S HN 0.494 nan 8.310 nan 0.000 0.514 187 S N 2.137 117.851 115.700 0.023 0.000 2.382 187 S HA -0.083 4.385 4.470 -0.004 0.000 0.228 187 S C 1.812 176.435 174.600 0.038 0.000 1.027 187 S CA 1.102 59.318 58.200 0.026 0.000 0.991 187 S CB -0.393 62.819 63.200 0.021 0.000 0.823 187 S HN 0.675 nan 8.310 nan 0.000 0.469 188 S N 1.005 116.737 115.700 0.054 0.000 2.660 188 S HA 0.308 4.775 4.470 -0.004 0.000 0.227 188 S C 0.866 175.534 174.600 0.115 0.000 0.948 188 S CA -0.258 57.987 58.200 0.075 0.000 0.948 188 S CB -0.675 62.578 63.200 0.089 0.000 0.779 188 S HN 0.382 nan 8.310 nan 0.000 0.487 189 L N 1.282 122.564 121.223 0.100 0.000 2.713 189 L HA 0.303 4.641 4.340 -0.004 0.000 0.245 189 L C 1.742 178.671 176.870 0.097 0.000 1.169 189 L CA 0.334 55.248 54.840 0.124 0.000 0.962 189 L CB -0.289 41.816 42.059 0.077 0.000 1.161 189 L HN 0.617 nan 8.230 nan 0.000 0.427 190 G N -1.675 107.169 108.800 0.074 0.000 2.626 190 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.193 190 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.193 190 G C 1.277 176.196 174.900 0.033 0.000 1.195 190 G CA 0.755 45.885 45.100 0.050 0.000 0.864 190 G HN 0.310 nan 8.290 nan 0.000 0.790 191 T N -2.082 112.489 114.554 0.028 0.000 3.014 191 T HA 0.276 4.623 4.350 -0.004 0.000 0.250 191 T C 0.916 175.600 174.700 -0.027 0.000 1.060 191 T CA 0.115 62.218 62.100 0.004 0.000 1.040 191 T CB 0.429 69.300 68.868 0.006 0.000 0.971 191 T HN 0.031 nan 8.240 nan 0.000 0.497 192 Q N 1.248 121.027 119.800 -0.036 0.000 2.169 192 Q HA 0.639 4.976 4.340 -0.004 0.000 0.234 192 Q C -0.807 175.039 176.000 -0.257 0.000 0.980 192 Q CA -0.215 55.477 55.803 -0.186 0.000 0.941 192 Q CB 1.514 30.094 28.738 -0.264 0.000 1.199 192 Q HN 0.207 nan 8.270 nan 0.000 0.496 193 T N 1.054 115.314 114.554 -0.491 0.000 2.916 193 T HA 0.604 4.952 4.350 -0.004 0.000 0.298 193 T C -1.344 173.041 174.700 -0.526 0.000 1.031 193 T CA -0.431 61.479 62.100 -0.316 0.000 0.993 193 T CB 0.514 69.300 68.868 -0.138 0.000 1.045 193 T HN 0.289 nan 8.240 nan 0.000 0.454 194 Y N 2.336 122.717 120.300 0.134 0.000 2.346 194 Y HA 0.665 5.209 4.550 -0.009 0.000 0.332 194 Y C -0.205 175.879 175.900 0.307 0.000 0.985 194 Y CA -1.038 57.208 58.100 0.244 0.000 1.112 194 Y CB 1.248 39.840 38.460 0.220 0.000 1.170 194 Y HN 0.444 nan 8.280 nan 0.000 0.447 195 I N 3.721 124.540 120.570 0.415 0.000 2.499 195 I HA 0.374 4.541 4.170 -0.004 0.000 0.288 195 I C -0.643 175.411 176.117 -0.106 0.000 1.048 195 I CA -0.928 60.463 61.300 0.152 0.000 1.062 195 I CB 1.481 39.514 38.000 0.054 0.000 1.238 195 I HN 0.674 nan 8.210 nan 0.000 0.426 196 c N 3.550 121.817 118.600 -0.556 0.000 2.347 196 c HA 0.506 5.074 4.570 -0.004 0.000 0.353 196 c C -0.053 173.741 174.090 -0.494 0.000 1.273 196 c CA -0.787 54.913 56.329 -1.049 0.000 1.861 196 c CB -0.275 41.361 42.510 -1.458 0.000 2.420 196 c HN 0.685 nan 8.230 nan 0.000 0.542 197 N N 3.552 122.020 118.700 -0.387 0.000 2.589 197 N HA 0.307 5.045 4.740 -0.004 0.000 0.232 197 N C -0.579 174.802 175.510 -0.216 0.000 1.015 197 N CA -0.156 52.760 53.050 -0.224 0.000 0.931 197 N CB 1.491 39.895 38.487 -0.139 0.000 1.150 197 N HN 0.645 nan 8.380 nan 0.000 0.512 198 V N 2.313 122.101 119.914 -0.210 0.000 2.465 198 V HA 0.285 4.403 4.120 -0.004 0.000 0.279 198 V C 0.298 176.310 176.094 -0.137 0.000 1.045 198 V CA -0.657 61.531 62.300 -0.187 0.000 0.938 198 V CB 1.131 32.830 31.823 -0.207 0.000 0.986 198 V HN 0.600 nan 8.190 nan 0.000 0.467 199 N N 1.733 120.364 118.700 -0.116 0.000 2.249 199 N HA 0.385 5.123 4.740 -0.004 0.000 0.296 199 N C 0.052 175.542 175.510 -0.032 0.000 1.051 199 N CA -0.571 52.440 53.050 -0.065 0.000 0.815 199 N CB 1.846 40.303 38.487 -0.050 0.000 1.487 199 N HN 0.719 nan 8.380 nan 0.000 0.475 200 H N 2.429 121.421 119.070 -0.130 0.000 2.292 200 H HA 0.316 4.870 4.556 -0.004 0.000 0.325 200 H C 0.237 175.513 175.328 -0.087 0.000 1.119 200 H CA 0.663 56.627 56.048 -0.139 0.000 1.617 200 H CB 0.390 30.083 29.762 -0.116 0.000 1.502 200 H HN 0.619 nan 8.280 nan 0.000 0.615 201 K N -2.480 117.863 120.400 -0.096 0.000 3.378 201 K HA -0.093 4.224 4.320 -0.004 0.000 0.447 201 K C -2.071 174.387 176.600 -0.237 0.000 0.345 201 K CA 0.708 56.905 56.287 -0.149 0.000 1.973 201 K CB -1.699 30.733 32.500 -0.114 0.000 0.502 201 K HN 0.332 nan 8.250 nan 0.000 0.419 202 P HA -0.029 nan 4.420 nan 0.000 0.239 202 P C 0.440 177.602 177.300 -0.230 0.000 1.184 202 P CA 1.657 64.564 63.100 -0.321 0.000 0.760 202 P CB 0.192 31.681 31.700 -0.353 0.000 0.884 203 S N -2.649 112.915 115.700 -0.226 0.000 2.787 203 S HA 0.139 4.607 4.470 -0.004 0.000 0.255 203 S C 0.380 174.977 174.600 -0.004 0.000 1.051 203 S CA -0.360 57.823 58.200 -0.028 0.000 1.124 203 S CB -0.823 62.463 63.200 0.144 0.000 1.104 203 S HN -0.083 nan 8.310 nan 0.000 0.623 204 N N 1.455 120.132 118.700 -0.039 0.000 2.714 204 N HA -0.120 4.618 4.740 -0.004 0.000 0.253 204 N C -1.238 174.277 175.510 0.008 0.000 1.024 204 N CA 1.279 54.318 53.050 -0.017 0.000 0.726 204 N CB -1.714 36.763 38.487 -0.016 0.000 0.908 204 N HN 0.510 nan 8.380 nan 0.000 0.542 205 T N 0.634 115.208 114.554 0.034 0.000 2.821 205 T HA 0.357 4.705 4.350 -0.004 0.000 0.307 205 T C 0.239 174.940 174.700 0.002 0.000 1.034 205 T CA -0.555 61.566 62.100 0.034 0.000 0.953 205 T CB 1.440 70.356 68.868 0.080 0.000 0.968 205 T HN 0.077 nan 8.240 nan 0.000 0.462 206 K N 2.278 122.665 120.400 -0.022 0.000 2.207 206 K HA 0.807 5.124 4.320 -0.004 0.000 0.255 206 K C -1.254 175.310 176.600 -0.059 0.000 0.941 206 K CA -0.806 55.455 56.287 -0.044 0.000 0.825 206 K CB 1.868 34.345 32.500 -0.038 0.000 1.119 206 K HN 0.295 nan 8.250 nan 0.000 0.430 207 V N 2.308 122.172 119.914 -0.084 0.000 2.817 207 V HA 0.196 4.313 4.120 -0.004 0.000 0.303 207 V C -1.729 174.296 176.094 -0.114 0.000 1.151 207 V CA -1.000 61.242 62.300 -0.097 0.000 0.929 207 V CB 2.302 34.054 31.823 -0.118 0.000 1.030 207 V HN 0.794 nan 8.190 nan 0.000 0.427 208 D N 2.994 123.336 120.400 -0.096 0.000 2.471 208 D HA 0.587 5.224 4.640 -0.004 0.000 0.245 208 D C -0.659 175.590 176.300 -0.085 0.000 1.116 208 D CA -0.495 53.444 54.000 -0.100 0.000 0.853 208 D CB 1.776 42.535 40.800 -0.069 0.000 1.123 208 D HN 0.345 nan 8.370 nan 0.000 0.540 209 K N 1.762 122.098 120.400 -0.105 0.000 2.274 209 K HA 0.308 4.625 4.320 -0.004 0.000 0.262 209 K C -0.897 175.693 176.600 -0.017 0.000 0.961 209 K CA -0.850 55.400 56.287 -0.062 0.000 0.833 209 K CB 1.046 33.500 32.500 -0.077 0.000 1.102 209 K HN 0.133 nan 8.250 nan 0.000 0.436 210 K N 4.448 124.865 120.400 0.028 0.000 2.273 210 K HA 0.214 4.532 4.320 -0.004 0.000 0.287 210 K C -0.919 175.757 176.600 0.126 0.000 1.089 210 K CA -0.604 55.732 56.287 0.082 0.000 0.909 210 K CB 0.523 33.061 32.500 0.062 0.000 1.123 210 K HN 0.397 nan 8.250 nan 0.000 0.473 211 V N 5.056 125.094 119.914 0.207 0.000 2.470 211 V HA 0.085 4.203 4.120 -0.004 0.000 0.276 211 V C 0.091 176.306 176.094 0.203 0.000 1.040 211 V CA 0.073 62.506 62.300 0.221 0.000 1.008 211 V CB 0.599 32.612 31.823 0.316 0.000 0.990 211 V HN 0.799 nan 8.190 nan 0.000 0.477 212 E N 6.323 126.610 120.200 0.145 0.000 2.277 212 E HA 0.481 4.828 4.350 -0.004 0.000 0.266 212 E C -2.292 174.368 176.600 0.099 0.000 0.901 212 E CA -1.827 54.647 56.400 0.124 0.000 0.782 212 E CB 1.932 31.689 29.700 0.094 0.000 1.228 212 E HN 0.497 nan 8.360 nan 0.000 0.424 522 K N 0.098 120.300 120.400 -0.329 0.000 2.057 522 K HA 0.097 4.415 4.320 -0.004 0.000 0.206 522 K C 1.088 177.415 176.600 -0.454 0.000 1.050 522 K CA 1.323 57.226 56.287 -0.640 0.000 0.935 522 K CB -0.494 31.863 32.500 -0.238 0.000 0.715 522 K HN 0.533 nan 8.250 nan 0.000 0.439 822 T N -0.075 114.491 114.554 0.020 0.000 4.056 822 T HA -0.174 4.174 4.350 -0.004 0.000 0.356 822 T C 0.530 175.272 174.700 0.071 0.000 0.757 822 T CA 0.553 62.675 62.100 0.037 0.000 1.949 822 T CB -1.670 67.219 68.868 0.035 0.000 1.834 822 T HN 0.401 nan 8.240 nan 0.000 0.846 823 L N 0.000 121.262 121.223 0.065 0.000 2.949 823 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 823 L CA 0.000 54.897 54.840 0.095 0.000 0.813 823 L CB 0.000 42.090 42.059 0.052 0.000 0.961 823 L HN 0.000 nan 8.230 nan 0.000 0.502