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 1c5c_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLLEPGTE LVKPGASVKL ScRASGYSFT SYWMHWVKQR PGQGLEWIGL DATA SEQUENCE IPSNGRTNFN DKFKSRATLT VDTSSSTAYM QLTSEDSAVY YcVRIXXXXX DATA SEQUENCE AYWGQGTLVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPKSC 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 0.000 175.948 176.000 -0.087 0.000 1.003 1 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 1 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 2 V N 3.711 123.485 119.914 -0.233 0.000 2.555 2 V HA 0.198 4.318 4.120 -0.000 0.000 0.286 2 V C 0.029 175.961 176.094 -0.270 0.000 1.044 2 V CA 0.717 62.776 62.300 -0.401 0.000 1.026 2 V CB 1.066 32.166 31.823 -1.204 0.000 0.981 2 V HN 0.168 nan 8.190 nan 0.000 0.480 3 Q N 4.804 124.544 119.800 -0.100 0.000 2.345 3 Q HA 0.662 5.002 4.340 -0.000 0.000 0.275 3 Q C -1.573 174.442 176.000 0.025 0.000 1.063 3 Q CA -0.762 55.031 55.803 -0.017 0.000 0.819 3 Q CB 3.062 31.796 28.738 -0.006 0.000 1.356 3 Q HN 0.578 nan 8.270 nan 0.000 0.418 4 L N 2.805 124.051 121.223 0.038 0.000 2.372 4 L HA 0.514 4.854 4.340 -0.000 0.000 0.274 4 L C -1.330 175.555 176.870 0.025 0.000 0.988 4 L CA -0.813 54.046 54.840 0.032 0.000 0.833 4 L CB 1.643 43.721 42.059 0.031 0.000 1.236 4 L HN 0.379 nan 8.230 nan 0.000 0.410 5 L N 3.759 124.983 121.223 0.002 0.000 2.298 5 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 5 L C -0.481 176.395 176.870 0.010 0.000 1.013 5 L CA 0.256 55.100 54.840 0.007 0.000 0.824 5 L CB 1.331 43.384 42.059 -0.009 0.000 1.221 5 L HN 0.526 nan 8.230 nan 0.000 0.418 6 E N 5.434 125.655 120.200 0.035 0.000 2.263 6 E HA 0.551 4.901 4.350 -0.000 0.000 0.264 6 E C -2.390 174.242 176.600 0.054 0.000 0.923 6 E CA -2.020 54.416 56.400 0.059 0.000 0.802 6 E CB 1.223 30.973 29.700 0.083 0.000 1.228 6 E HN 0.461 nan 8.360 nan 0.000 0.417 7 P HA 0.030 nan 4.420 nan 0.000 0.274 7 P C 0.247 177.574 177.300 0.044 0.000 1.260 7 P CA -0.106 63.023 63.100 0.048 0.000 0.793 7 P CB 0.562 32.293 31.700 0.052 0.000 1.048 8 G N -0.116 108.703 108.800 0.031 0.000 2.655 8 G HA2 0.174 4.134 3.960 -0.000 0.000 0.217 8 G HA3 0.174 4.134 3.960 -0.000 0.000 0.217 8 G C -0.141 174.775 174.900 0.026 0.000 1.279 8 G CA 0.798 45.913 45.100 0.025 0.000 0.870 8 G HN 0.739 nan 8.290 nan 0.000 0.560 9 T N -1.741 112.825 114.554 0.019 0.000 2.909 9 T HA 0.715 5.065 4.350 -0.000 0.000 0.299 9 T C -1.438 173.276 174.700 0.022 0.000 1.073 9 T CA -0.775 61.337 62.100 0.021 0.000 0.999 9 T CB 3.020 71.890 68.868 0.003 0.000 1.098 9 T HN 0.252 nan 8.240 nan 0.000 0.477 10 E N 1.358 121.579 120.200 0.034 0.000 2.308 10 E HA 0.477 4.827 4.350 -0.000 0.000 0.275 10 E C -1.139 175.492 176.600 0.051 0.000 0.890 10 E CA -0.813 55.607 56.400 0.034 0.000 0.754 10 E CB 2.579 32.295 29.700 0.026 0.000 1.207 10 E HN 0.525 nan 8.360 nan 0.000 0.426 11 L N 2.698 123.955 121.223 0.056 0.000 2.295 11 L HA 0.629 4.969 4.340 -0.000 0.000 0.285 11 L C -0.702 176.222 176.870 0.091 0.000 1.035 11 L CA -0.910 53.988 54.840 0.096 0.000 0.806 11 L CB 1.315 43.446 42.059 0.119 0.000 1.214 11 L HN 0.254 nan 8.230 nan 0.000 0.426 12 V N 2.407 122.382 119.914 0.102 0.000 2.971 12 V HA 0.407 4.527 4.120 -0.000 0.000 0.309 12 V C -0.395 175.745 176.094 0.076 0.000 1.130 12 V CA -1.192 61.150 62.300 0.070 0.000 0.964 12 V CB 2.306 34.154 31.823 0.042 0.000 1.029 12 V HN 0.596 nan 8.190 nan 0.000 0.427 13 K N 2.416 122.847 120.400 0.051 0.000 2.144 13 K HA 0.439 4.759 4.320 -0.000 0.000 0.270 13 K C -2.682 173.933 176.600 0.026 0.000 1.005 13 K CA -1.717 54.593 56.287 0.037 0.000 0.932 13 K CB 1.029 33.542 32.500 0.022 0.000 1.021 13 K HN 0.334 nan 8.250 nan 0.000 0.462 14 P HA -0.067 nan 4.420 nan 0.000 0.266 14 P C 0.728 178.032 177.300 0.005 0.000 1.195 14 P CA 0.852 63.960 63.100 0.014 0.000 0.768 14 P CB 0.362 32.065 31.700 0.005 0.000 0.838 15 G N 1.023 109.825 108.800 0.004 0.000 2.234 15 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 15 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 15 G C 0.517 175.414 174.900 -0.006 0.000 0.987 15 G CA 0.191 45.289 45.100 -0.003 0.000 0.625 15 G HN 0.858 nan 8.290 nan 0.000 0.532 16 A N -0.377 122.442 122.820 -0.002 0.000 2.257 16 A HA 0.890 5.210 4.320 -0.000 0.000 0.290 16 A C 0.663 178.238 177.584 -0.015 0.000 1.201 16 A CA 0.880 52.912 52.037 -0.008 0.000 0.863 16 A CB 0.774 19.774 19.000 -0.001 0.000 1.256 16 A HN 1.160 nan 8.150 nan 0.000 0.506 17 S N -2.136 113.549 115.700 -0.026 0.000 2.634 17 S HA 0.658 5.128 4.470 -0.000 0.000 0.296 17 S C -1.040 173.527 174.600 -0.054 0.000 1.104 17 S CA -0.529 57.645 58.200 -0.044 0.000 0.920 17 S CB 1.684 64.852 63.200 -0.053 0.000 1.111 17 S HN 1.184 nan 8.310 nan 0.000 0.493 18 V N 1.457 121.319 119.914 -0.088 0.000 2.709 18 V HA 0.676 4.796 4.120 -0.000 0.000 0.308 18 V C -1.358 174.652 176.094 -0.139 0.000 1.062 18 V CA -0.660 61.577 62.300 -0.106 0.000 0.901 18 V CB 1.793 33.536 31.823 -0.133 0.000 1.003 18 V HN 0.847 nan 8.190 nan 0.000 0.425 19 K N 6.875 127.213 120.400 -0.104 0.000 2.483 19 K HA 0.592 4.912 4.320 -0.000 0.000 0.256 19 K C -1.633 174.940 176.600 -0.046 0.000 0.961 19 K CA -0.610 55.620 56.287 -0.094 0.000 0.873 19 K CB 1.264 33.727 32.500 -0.061 0.000 1.107 19 K HN 0.723 nan 8.250 nan 0.000 0.432 20 L N 3.068 124.220 121.223 -0.119 0.000 2.325 20 L HA 0.404 4.744 4.340 -0.000 0.000 0.279 20 L C 0.265 177.190 176.870 0.092 0.000 1.054 20 L CA -0.771 54.043 54.840 -0.043 0.000 0.804 20 L CB 1.781 43.755 42.059 -0.143 0.000 1.200 20 L HN 0.704 nan 8.230 nan 0.000 0.436 21 S N 0.679 116.467 115.700 0.146 0.000 2.638 21 S HA 0.590 5.060 4.470 -0.000 0.000 0.298 21 S C -0.654 174.012 174.600 0.110 0.000 1.111 21 S CA -0.805 57.396 58.200 0.002 0.000 1.027 21 S CB 1.950 65.121 63.200 -0.047 0.000 1.064 21 S HN 0.720 nan 8.310 nan 0.000 0.525 22 c N 2.966 121.555 118.600 -0.018 0.000 2.660 22 c HA 0.619 5.189 4.570 -0.000 0.000 0.336 22 c C -0.282 173.738 174.090 -0.116 0.000 1.058 22 c CA -0.489 55.826 56.329 -0.023 0.000 1.368 22 c CB -0.256 42.208 42.510 -0.076 0.000 1.884 22 c HN 1.098 nan 8.230 nan 0.000 0.454 23 R N 4.371 124.804 120.500 -0.112 0.000 2.221 23 R HA 0.686 5.026 4.340 -0.000 0.000 0.327 23 R C -0.002 176.225 176.300 -0.121 0.000 1.033 23 R CA 0.081 56.085 56.100 -0.160 0.000 0.887 23 R CB 1.036 31.259 30.300 -0.129 0.000 1.057 23 R HN 0.886 nan 8.270 nan 0.000 0.455 24 A N 3.041 125.750 122.820 -0.184 0.000 2.303 24 A HA 0.609 4.929 4.320 -0.000 0.000 0.317 24 A C -0.748 176.733 177.584 -0.171 0.000 1.149 24 A CA -0.394 51.590 52.037 -0.088 0.000 0.822 24 A CB 1.211 20.222 19.000 0.019 0.000 1.131 24 A HN 0.884 nan 8.150 nan 0.000 0.493 25 S N -0.300 115.348 115.700 -0.087 0.000 2.596 25 S HA 0.705 5.175 4.470 -0.000 0.000 0.270 25 S C 0.314 174.900 174.600 -0.023 0.000 1.155 25 S CA 0.211 58.341 58.200 -0.116 0.000 0.827 25 S CB 1.021 64.172 63.200 -0.081 0.000 1.130 25 S HN 2.632 nan 8.310 nan 0.000 0.467 26 G N 0.024 108.799 108.800 -0.040 0.000 2.157 26 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.248 26 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.248 26 G C -0.295 174.670 174.900 0.107 0.000 0.979 26 G CA 0.979 46.088 45.100 0.016 0.000 0.650 26 G HN 2.199 nan 8.290 nan 0.000 0.529 27 Y N -2.060 118.209 120.300 -0.052 0.000 2.750 27 Y HA 0.758 5.308 4.550 -0.000 0.000 0.335 27 Y C -0.218 175.723 175.900 0.067 0.000 1.252 27 Y CA -1.023 57.071 58.100 -0.010 0.000 1.064 27 Y CB 0.653 39.071 38.460 -0.071 0.000 1.321 27 Y HN 0.626 nan 8.280 nan 0.000 0.451 28 S N 1.960 117.747 115.700 0.146 0.000 2.430 28 S HA 0.137 4.607 4.470 -0.000 0.000 0.282 28 S C 0.616 175.247 174.600 0.052 0.000 1.186 28 S CA -0.500 57.736 58.200 0.061 0.000 1.060 28 S CB -0.476 62.802 63.200 0.129 0.000 0.966 28 S HN 0.663 nan 8.310 nan 0.000 0.501 29 F N 5.074 124.850 119.950 -0.289 0.000 2.154 29 F HA -0.123 4.404 4.527 0.000 0.000 0.301 29 F C 2.453 178.296 175.800 0.072 0.000 1.087 29 F CA 2.358 60.222 58.000 -0.226 0.000 1.274 29 F CB -0.881 38.006 39.000 -0.188 0.000 1.009 29 F HN 0.725 nan 8.300 nan 0.000 0.485 30 T N -3.678 110.874 114.554 -0.004 0.000 3.113 30 T HA 0.008 4.358 4.350 -0.000 0.000 0.256 30 T C 1.920 176.605 174.700 -0.025 0.000 1.131 30 T CA 0.904 62.946 62.100 -0.096 0.000 1.074 30 T CB -0.407 68.456 68.868 -0.009 0.000 0.944 30 T HN 0.168 nan 8.240 nan 0.000 0.516 31 S N 0.168 115.909 115.700 0.069 0.000 2.527 31 S HA 0.248 4.718 4.470 -0.000 0.000 0.222 31 S C -0.544 173.914 174.600 -0.238 0.000 0.985 31 S CA -0.068 58.120 58.200 -0.020 0.000 0.921 31 S CB -0.193 63.070 63.200 0.106 0.000 0.772 31 S HN 0.641 nan 8.310 nan 0.000 0.529 32 Y N -0.335 119.996 120.300 0.052 0.000 2.421 32 Y HA 0.353 4.903 4.550 -0.000 0.000 0.339 32 Y C -0.653 175.296 175.900 0.081 0.000 0.996 32 Y CA -1.702 56.394 58.100 -0.005 0.000 1.046 32 Y CB 0.651 39.104 38.460 -0.011 0.000 1.226 32 Y HN 0.099 nan 8.280 nan 0.000 0.445 33 W N 3.947 125.275 121.300 0.047 0.000 2.231 33 W HA 0.151 4.811 4.660 0.000 0.000 0.341 33 W C 0.055 176.519 176.519 -0.093 0.000 1.298 33 W CA -0.933 56.355 57.345 -0.096 0.000 1.266 33 W CB 0.018 29.365 29.460 -0.188 0.000 1.172 33 W HN 0.343 nan 8.180 nan 0.000 0.568 34 M N 4.397 124.016 119.600 0.031 0.000 2.149 34 M HA 0.282 4.762 4.480 -0.000 0.000 0.342 34 M C -0.493 175.720 176.300 -0.146 0.000 1.068 34 M CA -0.043 55.250 55.300 -0.011 0.000 0.991 34 M CB 0.454 33.068 32.600 0.023 0.000 1.596 34 M HN 0.336 nan 8.290 nan 0.000 0.439 35 H N 2.728 121.730 119.070 -0.113 0.000 2.567 35 H HA 0.427 4.983 4.556 -0.000 0.000 0.345 35 H C -1.445 173.669 175.328 -0.358 0.000 1.169 35 H CA -0.457 55.548 56.048 -0.071 0.000 1.227 35 H CB 1.124 30.974 29.762 0.146 0.000 1.607 35 H HN 0.687 nan 8.280 nan 0.000 0.534 36 W N 0.808 122.065 121.300 -0.071 0.000 2.702 36 W HA 0.477 5.137 4.660 0.000 0.000 0.331 36 W C -0.915 175.543 176.519 -0.101 0.000 1.049 36 W CA -0.506 56.794 57.345 -0.074 0.000 1.230 36 W CB 1.706 31.102 29.460 -0.107 0.000 1.408 36 W HN 0.169 nan 8.180 nan 0.000 0.492 37 V N 2.975 123.053 119.914 0.274 0.000 2.709 37 V HA 0.479 4.599 4.120 -0.000 0.000 0.308 37 V C -0.500 175.778 176.094 0.307 0.000 1.062 37 V CA -1.511 60.957 62.300 0.281 0.000 0.901 37 V CB 1.873 33.903 31.823 0.345 0.000 1.003 37 V HN 0.443 nan 8.190 nan 0.000 0.425 38 K N 3.373 123.862 120.400 0.149 0.000 2.259 38 K HA 0.685 5.005 4.320 -0.000 0.000 0.252 38 K C -1.063 175.570 176.600 0.055 0.000 0.936 38 K CA -0.621 55.607 56.287 -0.099 0.000 0.810 38 K CB 2.009 34.398 32.500 -0.186 0.000 1.143 38 K HN 0.761 nan 8.250 nan 0.000 0.427 39 Q N 4.156 123.947 119.800 -0.016 0.000 2.350 39 Q HA 0.240 4.580 4.340 -0.000 0.000 0.255 39 Q C -1.232 174.775 176.000 0.011 0.000 0.951 39 Q CA -0.675 55.178 55.803 0.082 0.000 0.751 39 Q CB 1.267 30.150 28.738 0.241 0.000 1.296 39 Q HN 0.596 nan 8.270 nan 0.000 0.453 40 R N 3.187 123.707 120.500 0.034 0.000 2.643 40 R HA 0.233 4.573 4.340 -0.000 0.000 0.270 40 R C -2.285 174.050 176.300 0.060 0.000 1.061 40 R CA -1.531 54.596 56.100 0.044 0.000 1.107 40 R CB -0.020 30.318 30.300 0.064 0.000 0.999 40 R HN 0.393 nan 8.270 nan 0.000 0.460 41 P HA -0.035 nan 4.420 nan 0.000 0.263 41 P C 0.449 177.790 177.300 0.068 0.000 1.195 41 P CA 0.881 64.024 63.100 0.072 0.000 0.762 41 P CB 0.522 32.273 31.700 0.084 0.000 0.799 42 G N 1.282 110.120 108.800 0.064 0.000 2.155 42 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 42 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 42 G C 0.225 175.157 174.900 0.052 0.000 0.983 42 G CA -0.032 45.102 45.100 0.056 0.000 0.676 42 G HN 0.496 nan 8.290 nan 0.000 0.528 43 Q N -0.531 119.304 119.800 0.059 0.000 2.576 43 Q HA 0.722 5.062 4.340 -0.000 0.000 0.249 43 Q C 0.957 176.995 176.000 0.062 0.000 1.041 43 Q CA 0.072 55.911 55.803 0.059 0.000 0.928 43 Q CB 0.873 29.650 28.738 0.065 0.000 1.302 43 Q HN 0.453 nan 8.270 nan 0.000 0.504 44 G N -0.405 108.434 108.800 0.065 0.000 2.532 44 G HA2 0.557 4.517 3.960 -0.000 0.000 0.291 44 G HA3 0.557 4.517 3.960 -0.000 0.000 0.291 44 G C -0.604 174.354 174.900 0.097 0.000 1.349 44 G CA -0.642 44.497 45.100 0.065 0.000 1.038 44 G HN 0.341 nan 8.290 nan 0.000 0.518 45 L N -0.042 121.243 121.223 0.103 0.000 2.349 45 L HA 0.456 4.796 4.340 -0.000 0.000 0.275 45 L C 0.263 177.253 176.870 0.200 0.000 1.115 45 L CA -0.187 54.750 54.840 0.161 0.000 0.820 45 L CB 1.216 43.364 42.059 0.149 0.000 1.135 45 L HN 0.570 nan 8.230 nan 0.000 0.445 46 E N 2.014 122.362 120.200 0.246 0.000 2.256 46 E HA 0.195 4.545 4.350 -0.000 0.000 0.268 46 E C -1.787 175.019 176.600 0.344 0.000 0.877 46 E CA -0.803 55.777 56.400 0.300 0.000 0.757 46 E CB 1.628 31.515 29.700 0.312 0.000 1.183 46 E HN 0.479 nan 8.360 nan 0.000 0.418 47 W N 6.444 127.860 121.300 0.192 0.000 2.322 47 W HA 0.331 4.991 4.660 0.000 0.000 0.307 47 W C -0.120 176.485 176.519 0.144 0.000 1.220 47 W CA -0.289 57.152 57.345 0.160 0.000 1.210 47 W CB 0.602 30.156 29.460 0.156 0.000 1.223 47 W HN 0.664 nan 8.180 nan 0.000 0.511 48 I N 4.261 124.496 120.570 -0.559 0.000 2.512 48 I HA 0.363 4.533 4.170 -0.000 0.000 0.247 48 I C 1.400 176.971 176.117 -0.909 0.000 1.094 48 I CA 0.894 61.757 61.300 -0.728 0.000 1.427 48 I CB -0.392 37.190 38.000 -0.698 0.000 1.149 48 I HN 0.557 nan 8.210 nan 0.000 0.438 49 G N 0.551 108.460 108.800 -1.484 0.000 2.320 49 G HA2 0.470 4.430 3.960 -0.000 0.000 0.296 49 G HA3 0.470 4.430 3.960 -0.000 0.000 0.296 49 G C -2.046 172.367 174.900 -0.811 0.000 1.306 49 G CA -0.598 43.550 45.100 -1.587 0.000 0.836 49 G HN 0.111 nan 8.290 nan 0.000 0.517 50 L N -1.610 119.307 121.223 -0.511 0.000 2.376 50 L HA 0.980 5.320 4.340 -0.000 0.000 0.258 50 L C -0.407 176.209 176.870 -0.423 0.000 1.013 50 L CA -0.956 53.681 54.840 -0.338 0.000 0.822 50 L CB 1.854 43.680 42.059 -0.388 0.000 1.388 50 L HN 0.931 nan 8.230 nan 0.000 0.413 51 I N -0.044 120.347 120.570 -0.299 0.000 4.162 51 I HA 0.692 4.862 4.170 -0.000 0.000 0.236 51 I C -2.223 173.752 176.117 -0.236 0.000 1.052 51 I CA -1.714 59.439 61.300 -0.245 0.000 1.457 51 I CB 2.808 40.756 38.000 -0.086 0.000 1.329 51 I HN 0.646 nan 8.210 nan 0.000 0.422 52 P HA 0.162 nan 4.420 nan 0.000 0.422 52 P C 0.472 177.716 177.300 -0.094 0.000 1.240 52 P CA 0.291 63.266 63.100 -0.208 0.000 1.578 52 P CB 0.684 31.945 31.700 -0.731 0.000 1.537 53 S N 0.952 116.623 115.700 -0.048 0.000 2.428 53 S HA -0.080 4.390 4.470 -0.000 0.000 0.230 53 S C 1.324 175.931 174.600 0.011 0.000 1.014 53 S CA 1.531 59.729 58.200 -0.004 0.000 0.957 53 S CB -0.988 62.220 63.200 0.013 0.000 0.784 53 S HN 0.133 nan 8.310 nan 0.000 0.499 54 N N -0.921 117.783 118.700 0.006 0.000 2.081 54 N HA 0.279 5.019 4.740 -0.000 0.000 0.230 54 N C 1.008 176.518 175.510 -0.000 0.000 1.351 54 N CA 0.317 53.372 53.050 0.008 0.000 0.840 54 N CB -0.076 38.417 38.487 0.011 0.000 1.189 54 N HN 0.503 nan 8.380 nan 0.000 0.503 55 G N 0.592 109.386 108.800 -0.010 0.000 2.184 55 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.264 55 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.264 55 G C 0.009 174.887 174.900 -0.037 0.000 0.975 55 G CA 0.280 45.375 45.100 -0.008 0.000 0.642 55 G HN 0.494 nan 8.290 nan 0.000 0.536 56 R N 1.244 121.704 120.500 -0.067 0.000 2.590 56 R HA 0.492 4.832 4.340 -0.000 0.000 0.274 56 R C 0.900 177.089 176.300 -0.184 0.000 1.061 56 R CA 1.068 57.108 56.100 -0.100 0.000 1.081 56 R CB 0.456 30.692 30.300 -0.107 0.000 0.984 56 R HN 0.431 nan 8.270 nan 0.000 0.448 57 T N -0.473 113.982 114.554 -0.164 0.000 2.916 57 T HA 0.459 4.809 4.350 -0.000 0.000 0.292 57 T C -0.645 173.909 174.700 -0.243 0.000 1.064 57 T CA -1.043 60.888 62.100 -0.282 0.000 1.011 57 T CB 1.840 70.534 68.868 -0.290 0.000 1.152 57 T HN 0.576 nan 8.240 nan 0.000 0.510 58 N N -0.116 118.370 118.700 -0.356 0.000 2.371 58 N HA 0.617 5.357 4.740 -0.000 0.000 0.291 58 N C -1.939 173.452 175.510 -0.199 0.000 1.053 58 N CA -0.694 52.286 53.050 -0.116 0.000 0.870 58 N CB 1.263 39.744 38.487 -0.011 0.000 1.503 58 N HN 0.558 nan 8.380 nan 0.000 0.485 59 F N 1.042 121.038 119.950 0.077 0.000 2.561 59 F HA 0.424 4.951 4.527 0.000 0.000 0.321 59 F C 0.550 176.462 175.800 0.186 0.000 1.065 59 F CA -0.977 57.020 58.000 -0.005 0.000 0.934 59 F CB 1.279 40.281 39.000 0.003 0.000 1.215 59 F HN 0.394 nan 8.300 nan 0.000 0.471 60 N N 2.038 120.974 118.700 0.393 0.000 2.452 60 N HA -0.042 4.698 4.740 -0.000 0.000 0.266 60 N C 0.681 176.405 175.510 0.358 0.000 1.209 60 N CA 0.350 53.685 53.050 0.474 0.000 0.929 60 N CB 0.558 39.391 38.487 0.575 0.000 1.063 60 N HN 0.554 nan 8.380 nan 0.000 0.472 61 D N 3.550 124.097 120.400 0.245 0.000 2.149 61 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 61 D C 1.122 177.451 176.300 0.047 0.000 1.001 61 D CA 1.567 55.645 54.000 0.129 0.000 0.849 61 D CB 0.205 41.061 40.800 0.093 0.000 0.939 61 D HN 0.648 nan 8.370 nan 0.000 0.449 62 K N -0.841 119.568 120.400 0.015 0.000 2.281 62 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 62 K C 1.228 177.570 176.600 -0.430 0.000 1.046 62 K CA 0.796 56.948 56.287 -0.225 0.000 0.938 62 K CB -0.069 32.246 32.500 -0.308 0.000 0.737 62 K HN 0.231 nan 8.250 nan 0.000 0.458 63 F N -0.045 119.926 119.950 0.034 0.000 2.706 63 F HA 0.204 4.731 4.527 -0.000 0.000 0.313 63 F C 1.435 177.140 175.800 -0.159 0.000 1.096 63 F CA -0.389 57.602 58.000 -0.016 0.000 1.219 63 F CB 0.393 39.421 39.000 0.046 0.000 1.051 63 F HN -0.221 nan 8.300 nan 0.000 0.568 64 K N 0.552 120.923 120.400 -0.049 0.000 2.074 64 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 64 K C 2.170 178.594 176.600 -0.293 0.000 1.048 64 K CA 1.942 58.053 56.287 -0.293 0.000 0.926 64 K CB -0.370 32.053 32.500 -0.130 0.000 0.713 64 K HN 0.291 nan 8.250 nan 0.000 0.444 65 S N 0.349 115.955 115.700 -0.156 0.000 2.515 65 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 65 S C 1.469 176.001 174.600 -0.113 0.000 0.987 65 S CA 0.566 58.693 58.200 -0.122 0.000 0.936 65 S CB 0.030 63.180 63.200 -0.083 0.000 0.766 65 S HN 0.275 nan 8.310 nan 0.000 0.528 66 R N -0.278 120.157 120.500 -0.108 0.000 2.539 66 R HA 0.435 4.775 4.340 -0.000 0.000 0.342 66 R C -0.161 176.093 176.300 -0.077 0.000 0.941 66 R CA 0.389 56.448 56.100 -0.069 0.000 1.146 66 R CB 1.026 31.318 30.300 -0.013 0.000 1.541 66 R HN 0.346 nan 8.270 nan 0.000 0.525 67 A N 1.231 123.971 122.820 -0.133 0.000 2.317 67 A HA 0.654 4.974 4.320 -0.000 0.000 0.327 67 A C -0.467 177.020 177.584 -0.160 0.000 1.178 67 A CA -0.257 51.714 52.037 -0.110 0.000 0.817 67 A CB 1.251 20.256 19.000 0.008 0.000 1.189 67 A HN -0.022 nan 8.150 nan 0.000 0.489 68 T N 3.114 117.640 114.554 -0.047 0.000 2.809 68 T HA 0.552 4.902 4.350 -0.000 0.000 0.284 68 T C -0.579 174.154 174.700 0.055 0.000 0.992 68 T CA -0.135 61.982 62.100 0.028 0.000 0.957 68 T CB 0.507 69.357 68.868 -0.031 0.000 0.942 68 T HN 0.465 nan 8.240 nan 0.000 0.439 69 L N 3.873 125.194 121.223 0.163 0.000 2.322 69 L HA 0.756 5.096 4.340 -0.000 0.000 0.281 69 L C 0.547 177.477 176.870 0.100 0.000 1.014 69 L CA -0.765 54.120 54.840 0.075 0.000 0.815 69 L CB 1.867 43.933 42.059 0.012 0.000 1.247 69 L HN 0.772 nan 8.230 nan 0.000 0.421 70 T N -0.145 114.496 114.554 0.144 0.000 2.865 70 T HA 0.820 5.170 4.350 -0.000 0.000 0.294 70 T C -0.546 174.334 174.700 0.300 0.000 1.119 70 T CA -0.764 61.441 62.100 0.175 0.000 1.007 70 T CB 2.132 71.075 68.868 0.124 0.000 1.225 70 T HN 0.437 nan 8.240 nan 0.000 0.515 71 V N -1.858 118.231 119.914 0.291 0.000 3.078 71 V HA 0.850 4.970 4.120 -0.000 0.000 0.311 71 V C -1.757 174.540 176.094 0.340 0.000 1.138 71 V CA -0.927 61.609 62.300 0.394 0.000 1.007 71 V CB 2.079 34.153 31.823 0.418 0.000 1.045 71 V HN 1.026 nan 8.190 nan 0.000 0.432 72 D N 1.671 122.280 120.400 0.349 0.000 2.438 72 D HA 0.352 4.992 4.640 -0.000 0.000 0.257 72 D C 1.225 177.615 176.300 0.150 0.000 1.148 72 D CA 0.395 54.530 54.000 0.224 0.000 0.902 72 D CB 1.630 42.568 40.800 0.231 0.000 1.062 72 D HN 0.916 nan 8.370 nan 0.000 0.518 73 T N -0.476 114.201 114.554 0.205 0.000 2.929 73 T HA -0.163 4.187 4.350 -0.000 0.000 0.271 73 T C 1.722 176.458 174.700 0.060 0.000 1.085 73 T CA 1.303 63.534 62.100 0.219 0.000 1.125 73 T CB -0.170 68.837 68.868 0.232 0.000 0.874 73 T HN 0.250 nan 8.240 nan 0.000 0.494 74 S N 2.232 117.953 115.700 0.036 0.000 2.406 74 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 74 S C 2.075 176.647 174.600 -0.047 0.000 1.020 74 S CA 0.736 58.938 58.200 0.003 0.000 0.965 74 S CB -0.549 62.659 63.200 0.014 0.000 0.798 74 S HN 0.725 nan 8.310 nan 0.000 0.488 75 S N -0.077 115.578 115.700 -0.074 0.000 2.554 75 S HA 0.376 4.846 4.470 -0.000 0.000 0.226 75 S C 0.448 174.875 174.600 -0.288 0.000 0.980 75 S CA 0.091 58.216 58.200 -0.124 0.000 0.939 75 S CB -0.272 62.893 63.200 -0.060 0.000 0.832 75 S HN 0.314 nan 8.310 nan 0.000 0.486 76 S N 0.976 116.390 115.700 -0.478 0.000 3.682 76 S HA -0.124 4.346 4.470 -0.000 0.000 0.354 76 S C -0.059 173.865 174.600 -1.127 0.000 1.034 76 S CA 1.000 58.530 58.200 -1.118 0.000 1.084 76 S CB -2.089 60.691 63.200 -0.701 0.000 0.903 76 S HN 0.789 nan 8.310 nan 0.000 0.470 77 T N 1.518 115.632 114.554 -0.733 0.000 2.824 77 T HA 0.715 5.065 4.350 -0.000 0.000 0.282 77 T C 0.094 174.657 174.700 -0.229 0.000 0.993 77 T CA 0.110 61.931 62.100 -0.464 0.000 0.967 77 T CB 1.825 70.465 68.868 -0.381 0.000 0.960 77 T HN 0.529 nan 8.240 nan 0.000 0.441 78 A N 2.916 125.679 122.820 -0.094 0.000 2.312 78 A HA 0.842 5.162 4.320 -0.000 0.000 0.328 78 A C -1.491 176.071 177.584 -0.037 0.000 1.158 78 A CA -0.607 51.541 52.037 0.184 0.000 0.821 78 A CB 0.605 19.849 19.000 0.407 0.000 1.170 78 A HN 0.818 nan 8.150 nan 0.000 0.490 79 Y N 0.041 120.515 120.300 0.290 0.000 2.499 79 Y HA 0.637 5.187 4.550 0.000 0.000 0.347 79 Y C -0.011 175.780 175.900 -0.182 0.000 0.987 79 Y CA -0.588 57.566 58.100 0.091 0.000 1.044 79 Y CB 2.380 40.850 38.460 0.017 0.000 1.245 79 Y HN 0.684 nan 8.280 nan 0.000 0.461 80 M N 3.493 122.815 119.600 -0.463 0.000 2.142 80 M HA 0.385 4.865 4.480 -0.000 0.000 0.299 80 M C -1.462 174.571 176.300 -0.447 0.000 0.960 80 M CA -0.414 54.426 55.300 -0.766 0.000 0.920 80 M CB 1.469 33.047 32.600 -1.704 0.000 1.541 80 M HN 0.847 nan 8.290 nan 0.000 0.429 81 Q N 4.274 123.914 119.800 -0.267 0.000 2.226 81 Q HA 0.880 5.220 4.340 -0.000 0.000 0.256 81 Q C -1.876 174.011 176.000 -0.188 0.000 0.962 81 Q CA -0.653 55.032 55.803 -0.196 0.000 0.887 81 Q CB 1.694 30.359 28.738 -0.123 0.000 1.282 81 Q HN 0.860 nan 8.270 nan 0.000 0.449 82 L N 0.996 122.226 121.223 0.012 0.000 2.789 82 L HA 0.371 4.711 4.340 -0.000 0.000 0.254 82 L C -0.889 176.003 176.870 0.035 0.000 0.952 82 L CA -0.672 54.187 54.840 0.033 0.000 0.942 82 L CB 2.341 44.420 42.059 0.033 0.000 1.502 82 L HN 0.891 nan 8.230 nan 0.000 0.425 83 T N -3.431 111.154 114.554 0.051 0.000 2.831 83 T HA 0.335 4.685 4.350 -0.000 0.000 0.287 83 T C 0.982 175.721 174.700 0.065 0.000 1.070 83 T CA 0.055 62.182 62.100 0.044 0.000 1.010 83 T CB 1.630 70.517 68.868 0.031 0.000 1.264 83 T HN 0.694 nan 8.240 nan 0.000 0.532 84 S N -0.196 115.537 115.700 0.054 0.000 2.420 84 S HA -0.172 4.298 4.470 -0.000 0.000 0.237 84 S C 1.344 175.992 174.600 0.082 0.000 1.023 84 S CA 1.412 59.652 58.200 0.066 0.000 0.991 84 S CB -0.935 62.291 63.200 0.043 0.000 0.792 84 S HN 0.782 nan 8.310 nan 0.000 0.488 85 E N 0.902 121.146 120.200 0.074 0.000 2.472 85 E HA -0.059 4.291 4.350 -0.000 0.000 0.200 85 E C 0.629 177.306 176.600 0.129 0.000 1.046 85 E CA 0.780 57.231 56.400 0.085 0.000 0.871 85 E CB -0.112 29.624 29.700 0.060 0.000 0.806 85 E HN 0.663 nan 8.360 nan 0.000 0.533 86 D N 0.325 120.818 120.400 0.156 0.000 2.349 86 D HA 0.045 4.685 4.640 -0.000 0.000 0.214 86 D C -0.105 176.358 176.300 0.272 0.000 1.063 86 D CA 0.173 54.321 54.000 0.246 0.000 0.847 86 D CB 0.480 41.416 40.800 0.227 0.000 0.933 86 D HN -0.112 nan 8.370 nan 0.000 0.513 87 S N 0.912 116.726 115.700 0.189 0.000 2.498 87 S HA 0.467 4.937 4.470 -0.000 0.000 0.281 87 S C 0.275 174.959 174.600 0.142 0.000 1.265 87 S CA -0.255 58.055 58.200 0.183 0.000 1.071 87 S CB 1.057 64.349 63.200 0.153 0.000 0.894 87 S HN 0.353 nan 8.310 nan 0.000 0.491 88 A N 3.063 125.964 122.820 0.136 0.000 2.549 88 A HA 0.542 4.862 4.320 -0.000 0.000 0.291 88 A C -1.114 176.432 177.584 -0.063 0.000 1.034 88 A CA -0.788 51.224 52.037 -0.042 0.000 0.655 88 A CB 0.492 19.319 19.000 -0.288 0.000 1.299 88 A HN 0.512 nan 8.150 nan 0.000 0.427 89 V N 1.119 120.949 119.914 -0.139 0.000 2.530 89 V HA 0.392 4.512 4.120 -0.000 0.000 0.282 89 V C -0.924 174.937 176.094 -0.389 0.000 1.048 89 V CA 0.276 62.457 62.300 -0.198 0.000 0.997 89 V CB 0.339 32.006 31.823 -0.259 0.000 0.987 89 V HN 0.644 nan 8.190 nan 0.000 0.477 90 Y N 4.139 124.343 120.300 -0.161 0.000 2.335 90 Y HA 0.604 5.154 4.550 0.000 0.000 0.338 90 Y C -0.367 175.485 175.900 -0.080 0.000 0.977 90 Y CA -0.645 57.457 58.100 0.004 0.000 1.114 90 Y CB 1.343 39.886 38.460 0.138 0.000 1.182 90 Y HN 0.533 nan 8.280 nan 0.000 0.463 91 Y N 1.773 122.268 120.300 0.324 0.000 2.409 91 Y HA 0.528 5.078 4.550 0.000 0.000 0.339 91 Y C 0.255 176.071 175.900 -0.141 0.000 1.033 91 Y CA -1.496 56.695 58.100 0.153 0.000 1.094 91 Y CB 1.120 39.714 38.460 0.223 0.000 1.210 91 Y HN 0.688 nan 8.280 nan 0.000 0.456 92 c N 1.285 119.683 118.600 -0.337 0.000 2.370 92 c HA 0.974 5.544 4.570 -0.000 0.000 0.354 92 c C -0.401 173.411 174.090 -0.464 0.000 1.218 92 c CA -1.021 54.788 56.329 -0.868 0.000 2.154 92 c CB 0.148 41.931 42.510 -1.212 0.000 2.391 92 c HN 0.612 nan 8.230 nan 0.000 0.540 93 V N 3.453 123.067 119.914 -0.500 0.000 2.851 93 V HA 0.708 4.828 4.120 -0.000 0.000 0.307 93 V C -0.320 175.627 176.094 -0.245 0.000 1.129 93 V CA -0.587 61.373 62.300 -0.566 0.000 0.932 93 V CB 1.729 32.851 31.823 -1.169 0.000 1.024 93 V HN 1.132 nan 8.190 nan 0.000 0.426 94 R N 3.318 123.701 120.500 -0.196 0.000 2.912 94 R HA 0.848 5.188 4.340 -0.000 0.000 0.262 94 R C -0.294 175.934 176.300 -0.119 0.000 1.057 94 R CA -0.968 55.113 56.100 -0.032 0.000 0.981 94 R CB 1.378 31.642 30.300 -0.060 0.000 1.201 94 R HN 0.474 nan 8.270 nan 0.000 0.484 102 Y N -1.008 119.259 120.300 -0.055 0.000 2.329 102 Y HA 0.562 5.112 4.550 -0.000 0.000 0.328 102 Y C -0.853 175.039 175.900 -0.013 0.000 0.992 102 Y CA -0.818 57.274 58.100 -0.014 0.000 1.151 102 Y CB 1.081 39.461 38.460 -0.133 0.000 1.150 102 Y HN 0.302 nan 8.280 nan 0.000 0.450 103 W N 2.076 123.393 121.300 0.028 0.000 2.520 103 W HA 0.662 5.322 4.660 -0.000 0.000 0.323 103 W C 0.608 177.165 176.519 0.062 0.000 1.062 103 W CA -0.827 56.520 57.345 0.003 0.000 1.215 103 W CB 1.658 31.070 29.460 -0.080 0.000 1.340 103 W HN 0.690 nan 8.180 nan 0.000 0.516 104 G N 1.293 110.240 108.800 0.245 0.000 2.634 104 G HA2 0.045 4.005 3.960 -0.000 0.000 0.255 104 G HA3 0.045 4.005 3.960 -0.000 0.000 0.255 104 G C 0.472 175.582 174.900 0.350 0.000 1.205 104 G CA -0.417 44.813 45.100 0.218 0.000 0.884 104 G HN 0.621 nan 8.290 nan 0.000 0.549 105 Q N -0.054 119.893 119.800 0.244 0.000 2.369 105 Q HA 0.143 4.483 4.340 -0.000 0.000 0.206 105 Q C 1.367 177.508 176.000 0.234 0.000 0.963 105 Q CA 0.734 56.679 55.803 0.237 0.000 0.894 105 Q CB -0.050 28.768 28.738 0.133 0.000 0.965 105 Q HN 1.050 nan 8.270 nan 0.000 0.475 106 G N 0.741 109.623 108.800 0.136 0.000 2.733 106 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 106 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 106 G C -0.634 174.223 174.900 -0.071 0.000 1.373 106 G CA -0.423 44.559 45.100 -0.197 0.000 0.838 106 G HN 0.085 nan 8.290 nan 0.000 0.588 107 T N 1.349 115.878 114.554 -0.041 0.000 2.812 107 T HA 0.529 4.879 4.350 -0.000 0.000 0.282 107 T C -0.048 174.692 174.700 0.066 0.000 0.990 107 T CA -0.430 61.699 62.100 0.047 0.000 0.960 107 T CB 1.693 70.627 68.868 0.110 0.000 0.948 107 T HN 1.069 nan 8.240 nan 0.000 0.438 108 L N 5.299 126.554 121.223 0.052 0.000 2.260 108 L HA 0.587 4.927 4.340 -0.000 0.000 0.289 108 L C -0.813 176.124 176.870 0.110 0.000 1.057 108 L CA -0.207 54.676 54.840 0.072 0.000 0.811 108 L CB 0.529 42.611 42.059 0.038 0.000 1.184 108 L HN 0.432 nan 8.230 nan 0.000 0.429 109 V N 4.511 124.537 119.914 0.186 0.000 2.370 109 V HA 0.502 4.622 4.120 -0.000 0.000 0.283 109 V C 0.118 176.315 176.094 0.173 0.000 1.023 109 V CA -0.422 61.983 62.300 0.175 0.000 0.857 109 V CB 1.543 33.487 31.823 0.201 0.000 0.985 109 V HN 0.841 nan 8.190 nan 0.000 0.443 110 T N 4.537 119.175 114.554 0.140 0.000 2.786 110 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 110 T C -0.327 174.476 174.700 0.172 0.000 0.992 110 T CA -0.364 61.836 62.100 0.167 0.000 0.954 110 T CB 1.527 70.496 68.868 0.168 0.000 0.934 110 T HN 0.328 nan 8.240 nan 0.000 0.440 111 V N 3.262 123.275 119.914 0.165 0.000 2.350 111 V HA 0.733 4.853 4.120 -0.000 0.000 0.276 111 V C 0.187 176.363 176.094 0.137 0.000 1.028 111 V CA -0.336 62.044 62.300 0.133 0.000 0.860 111 V CB 1.206 33.092 31.823 0.105 0.000 0.990 111 V HN 0.913 nan 8.190 nan 0.000 0.453 112 S N 2.317 118.095 115.700 0.130 0.000 2.548 112 S HA 0.326 4.796 4.470 -0.000 0.000 0.278 112 S C 0.547 175.141 174.600 -0.010 0.000 1.150 112 S CA 0.051 58.295 58.200 0.074 0.000 0.907 112 S CB 2.030 65.369 63.200 0.232 0.000 1.108 112 S HN 0.942 nan 8.310 nan 0.000 0.459 113 S N 2.376 118.021 115.700 -0.092 0.000 2.575 113 S HA 0.442 4.912 4.470 -0.000 0.000 0.215 113 S C 0.837 175.311 174.600 -0.209 0.000 0.966 113 S CA 0.181 58.317 58.200 -0.107 0.000 0.911 113 S CB -0.070 63.083 63.200 -0.079 0.000 0.780 113 S HN 1.033 nan 8.310 nan 0.000 0.514 114 A N 2.278 124.833 122.820 -0.442 0.000 2.466 114 A HA 0.560 4.880 4.320 -0.000 0.000 0.238 114 A C 0.615 177.875 177.584 -0.540 0.000 1.074 114 A CA 0.036 51.660 52.037 -0.689 0.000 0.774 114 A CB 0.130 18.310 19.000 -1.367 0.000 1.015 114 A HN 0.731 nan 8.150 nan 0.000 0.498 115 S N 1.112 116.653 115.700 -0.264 0.000 2.608 115 S HA 0.550 5.020 4.470 -0.000 0.000 0.291 115 S C 0.139 174.878 174.600 0.232 0.000 1.146 115 S CA -0.252 57.959 58.200 0.019 0.000 1.043 115 S CB 0.748 63.958 63.200 0.018 0.000 1.037 115 S HN 0.808 nan 8.310 nan 0.000 0.520 116 T N 3.068 117.828 114.554 0.343 0.000 2.905 116 T HA 0.189 4.539 4.350 -0.000 0.000 0.299 116 T C -0.082 174.786 174.700 0.279 0.000 1.024 116 T CA 0.361 62.685 62.100 0.374 0.000 1.151 116 T CB -0.216 68.792 68.868 0.233 0.000 0.987 116 T HN 0.687 nan 8.240 nan 0.000 0.535 117 K N 1.524 122.126 120.400 0.336 0.000 2.571 117 K HA 0.465 4.785 4.320 -0.000 0.000 0.252 117 K C 0.010 176.743 176.600 0.220 0.000 0.956 117 K CA -0.616 55.811 56.287 0.232 0.000 0.822 117 K CB 1.404 34.010 32.500 0.177 0.000 1.286 117 K HN 0.764 nan 8.250 nan 0.000 0.439 118 G N 3.525 112.420 108.800 0.160 0.000 2.572 118 G HA2 0.374 4.334 3.960 -0.000 0.000 0.261 118 G HA3 0.374 4.334 3.960 -0.000 0.000 0.261 118 G C -2.413 172.472 174.900 -0.026 0.000 1.197 118 G CA -0.950 44.192 45.100 0.070 0.000 0.870 118 G HN 0.402 nan 8.290 nan 0.000 0.548 119 P HA 0.237 nan 4.420 nan 0.000 0.277 119 P C -0.456 176.765 177.300 -0.132 0.000 1.240 119 P CA -0.388 62.659 63.100 -0.088 0.000 0.798 119 P CB 1.315 32.901 31.700 -0.191 0.000 0.979 120 S N 0.488 116.071 115.700 -0.194 0.000 2.475 120 S HA 0.332 4.802 4.470 -0.000 0.000 0.281 120 S C 0.015 174.222 174.600 -0.655 0.000 1.198 120 S CA -0.569 57.369 58.200 -0.436 0.000 1.063 120 S CB 0.434 63.332 63.200 -0.503 0.000 0.972 120 S HN 0.183 nan 8.310 nan 0.000 0.486 121 V N 5.014 124.579 119.914 -0.582 0.000 2.347 121 V HA 0.491 4.611 4.120 -0.000 0.000 0.280 121 V C -0.945 174.924 176.094 -0.375 0.000 1.021 121 V CA -0.562 61.496 62.300 -0.404 0.000 0.847 121 V CB 0.226 31.923 31.823 -0.210 0.000 0.990 121 V HN 0.683 nan 8.190 nan 0.000 0.444 122 F N 6.220 126.193 119.950 0.037 0.000 2.480 122 F HA 0.642 5.169 4.527 -0.000 0.000 0.329 122 F C -2.077 173.759 175.800 0.061 0.000 1.091 122 F CA -3.058 54.969 58.000 0.045 0.000 0.972 122 F CB 1.933 40.961 39.000 0.045 0.000 1.150 122 F HN 0.283 nan 8.300 nan 0.000 0.467 123 P HA 0.247 nan 4.420 nan 0.000 0.279 123 P C -0.848 176.559 177.300 0.178 0.000 1.239 123 P CA -0.196 63.024 63.100 0.199 0.000 0.789 123 P CB 1.263 33.060 31.700 0.163 0.000 0.933 124 L N 2.436 123.762 121.223 0.173 0.000 2.353 124 L HA 0.421 4.761 4.340 -0.000 0.000 0.269 124 L C 0.925 177.856 176.870 0.103 0.000 1.085 124 L CA -0.711 54.206 54.840 0.127 0.000 0.938 124 L CB 0.308 42.447 42.059 0.133 0.000 1.312 124 L HN 0.367 nan 8.230 nan 0.000 0.429 125 A N 4.809 127.679 122.820 0.083 0.000 2.388 125 A HA 0.573 4.893 4.320 -0.000 0.000 0.257 125 A C -2.156 175.453 177.584 0.042 0.000 1.095 125 A CA -1.149 50.931 52.037 0.072 0.000 0.791 125 A CB -0.179 18.861 19.000 0.066 0.000 1.029 125 A HN 0.350 nan 8.150 nan 0.000 0.489 126 P HA 0.206 nan 4.420 nan 0.000 0.267 126 P C -0.268 177.039 177.300 0.013 0.000 1.205 126 P CA 0.231 63.333 63.100 0.003 0.000 0.765 126 P CB 0.945 32.639 31.700 -0.010 0.000 0.828 127 S N 0.150 115.854 115.700 0.006 0.000 2.671 127 S HA 0.343 4.813 4.470 -0.000 0.000 0.277 127 S C 1.248 175.850 174.600 0.003 0.000 1.165 127 S CA 0.038 58.243 58.200 0.008 0.000 0.822 127 S CB 0.949 64.155 63.200 0.010 0.000 1.150 127 S HN 0.383 nan 8.310 nan 0.000 0.479 128 S N 0.773 116.476 115.700 0.005 0.000 2.400 128 S HA -0.129 4.341 4.470 -0.000 0.000 0.232 128 S C 1.120 175.720 174.600 0.001 0.000 1.025 128 S CA 0.841 59.042 58.200 0.003 0.000 0.993 128 S CB -0.627 62.575 63.200 0.004 0.000 0.808 128 S HN 0.650 nan 8.310 nan 0.000 0.478 129 K N 1.869 122.270 120.400 0.001 0.000 2.487 129 K HA 0.228 4.548 4.320 -0.000 0.000 0.192 129 K C 0.932 177.532 176.600 -0.001 0.000 1.027 129 K CA 0.461 56.748 56.287 0.000 0.000 1.054 129 K CB -0.092 32.409 32.500 0.000 0.000 0.824 129 K HN 0.641 nan 8.250 nan 0.000 0.510 134 S N 1.806 117.500 115.700 -0.010 0.000 2.700 134 S HA 0.570 5.040 4.470 -0.000 0.000 0.321 134 S C 1.535 176.131 174.600 -0.007 0.000 1.161 134 S CA 0.121 58.317 58.200 -0.006 0.000 1.078 134 S CB 0.281 63.478 63.200 -0.005 0.000 1.302 134 S HN 1.500 nan 8.310 nan 0.000 0.540 135 G N 3.746 112.544 108.800 -0.004 0.000 2.601 135 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.306 135 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.306 135 G C 0.878 175.775 174.900 -0.004 0.000 1.172 135 G CA 0.128 45.226 45.100 -0.003 0.000 0.966 135 G HN 1.469 nan 8.290 nan 0.000 0.542 136 G N 0.001 108.798 108.800 -0.005 0.000 2.985 136 G HA2 0.428 4.388 3.960 -0.000 0.000 0.209 136 G HA3 0.428 4.388 3.960 -0.000 0.000 0.209 136 G C 0.559 175.452 174.900 -0.010 0.000 1.165 136 G CA 1.604 46.701 45.100 -0.005 0.000 0.776 136 G HN 0.982 nan 8.290 nan 0.000 0.541 137 T N 0.948 115.492 114.554 -0.016 0.000 2.794 137 T HA 0.659 5.009 4.350 -0.000 0.000 0.280 137 T C -0.182 174.497 174.700 -0.035 0.000 0.987 137 T CA -0.212 61.871 62.100 -0.029 0.000 0.993 137 T CB 1.895 70.746 68.868 -0.028 0.000 0.939 137 T HN 0.249 nan 8.240 nan 0.000 0.449 138 A N 2.244 125.031 122.820 -0.055 0.000 2.340 138 A HA 0.894 5.214 4.320 -0.000 0.000 0.331 138 A C -0.153 177.371 177.584 -0.099 0.000 1.140 138 A CA -0.877 51.122 52.037 -0.063 0.000 0.801 138 A CB 0.945 19.909 19.000 -0.060 0.000 1.234 138 A HN 1.016 nan 8.150 nan 0.000 0.469 139 A N 1.222 123.995 122.820 -0.079 0.000 2.324 139 A HA 0.794 5.114 4.320 -0.000 0.000 0.330 139 A C -0.515 177.005 177.584 -0.107 0.000 1.165 139 A CA -0.402 51.578 52.037 -0.096 0.000 0.813 139 A CB 0.427 19.404 19.000 -0.038 0.000 1.197 139 A HN 1.947 nan 8.150 nan 0.000 0.484 140 L N -0.592 120.531 121.223 -0.168 0.000 2.403 140 L HA 1.085 5.425 4.340 -0.000 0.000 0.253 140 L C -0.048 176.770 176.870 -0.087 0.000 1.045 140 L CA -0.059 54.709 54.840 -0.120 0.000 0.845 140 L CB 1.553 43.508 42.059 -0.173 0.000 1.447 140 L HN 1.290 nan 8.230 nan 0.000 0.411 141 G N -1.249 107.622 108.800 0.119 0.000 2.489 141 G HA2 0.568 4.528 3.960 -0.000 0.000 0.305 141 G HA3 0.568 4.528 3.960 -0.000 0.000 0.305 141 G C -2.056 173.117 174.900 0.455 0.000 1.311 141 G CA -0.414 44.891 45.100 0.341 0.000 0.813 141 G HN 0.812 nan 8.290 nan 0.000 0.480 142 c N -0.367 118.490 118.600 0.428 0.000 2.482 142 c HA 0.672 5.242 4.570 -0.000 0.000 0.317 142 c C -0.463 173.745 174.090 0.197 0.000 1.197 142 c CA -0.542 55.929 56.329 0.237 0.000 1.432 142 c CB 0.690 43.240 42.510 0.066 0.000 2.062 142 c HN 0.749 nan 8.230 nan 0.000 0.471 143 L N 4.729 126.060 121.223 0.181 0.000 2.255 143 L HA 0.578 4.918 4.340 -0.000 0.000 0.289 143 L C -0.424 176.509 176.870 0.104 0.000 1.046 143 L CA 0.262 55.211 54.840 0.182 0.000 0.816 143 L CB 0.932 43.141 42.059 0.251 0.000 1.197 143 L HN 0.539 nan 8.230 nan 0.000 0.427 144 V N 5.781 125.752 119.914 0.095 0.000 2.304 144 V HA 0.366 4.486 4.120 -0.000 0.000 0.262 144 V C 0.192 176.391 176.094 0.174 0.000 1.061 144 V CA -0.565 61.760 62.300 0.041 0.000 0.872 144 V CB 0.441 32.259 31.823 -0.008 0.000 1.077 144 V HN 0.713 nan 8.190 nan 0.000 0.480 145 K N 2.972 123.427 120.400 0.092 0.000 2.207 145 K HA 0.482 4.802 4.320 -0.000 0.000 0.255 145 K C -0.554 176.128 176.600 0.136 0.000 0.941 145 K CA -0.489 55.890 56.287 0.153 0.000 0.825 145 K CB 1.042 33.662 32.500 0.200 0.000 1.119 145 K HN 0.537 nan 8.250 nan 0.000 0.430 146 D N 1.909 122.369 120.400 0.100 0.000 2.737 146 D HA -0.194 4.446 4.640 -0.000 0.000 0.243 146 D C -1.404 174.955 176.300 0.098 0.000 1.109 146 D CA 1.221 55.254 54.000 0.056 0.000 0.702 146 D CB -1.422 39.421 40.800 0.072 0.000 1.068 146 D HN 0.508 nan 8.370 nan 0.000 0.432 147 Y N -1.507 118.825 120.300 0.053 0.000 2.562 147 Y HA 0.819 5.369 4.550 -0.000 0.000 0.343 147 Y C -0.913 175.142 175.900 0.259 0.000 1.025 147 Y CA -1.705 56.384 58.100 -0.019 0.000 1.082 147 Y CB 1.592 39.834 38.460 -0.364 0.000 1.264 147 Y HN -0.040 nan 8.280 nan 0.000 0.478 148 F N 3.236 123.339 119.950 0.255 0.000 2.650 148 F HA 0.652 5.179 4.527 0.000 0.000 0.310 148 F C -2.996 173.071 175.800 0.444 0.000 1.112 148 F CA -2.138 56.066 58.000 0.340 0.000 0.986 148 F CB 2.344 41.458 39.000 0.190 0.000 1.285 148 F HN 0.458 nan 8.300 nan 0.000 0.440 149 P HA 0.184 nan 4.420 nan 0.000 0.302 149 P C -0.882 176.376 177.300 -0.069 0.000 1.307 149 P CA -0.207 62.392 63.100 -0.836 0.000 0.754 149 P CB 0.877 32.012 31.700 -0.943 0.000 1.298 150 E N 0.273 120.288 120.200 -0.309 0.000 2.422 150 E HA 0.136 4.486 4.350 -0.000 0.000 0.260 150 E C -1.747 174.798 176.600 -0.092 0.000 1.108 150 E CA -0.664 55.631 56.400 -0.174 0.000 0.943 150 E CB -0.452 29.015 29.700 -0.389 0.000 0.961 150 E HN 0.445 nan 8.360 nan 0.000 0.443 151 P HA 0.373 nan 4.420 nan 0.000 0.290 151 P C -0.911 176.391 177.300 0.003 0.000 1.302 151 P CA -0.655 62.439 63.100 -0.010 0.000 0.893 151 P CB 1.429 33.101 31.700 -0.045 0.000 1.272 152 V N 0.139 119.999 119.914 -0.090 0.000 2.715 152 V HA 0.564 4.684 4.120 -0.000 0.000 0.310 152 V C 0.282 176.314 176.094 -0.103 0.000 1.054 152 V CA -0.324 61.863 62.300 -0.188 0.000 0.928 152 V CB 1.941 33.469 31.823 -0.492 0.000 1.007 152 V HN 0.865 nan 8.190 nan 0.000 0.437 153 T N 1.457 115.952 114.554 -0.098 0.000 2.856 153 T HA 0.876 5.226 4.350 -0.000 0.000 0.283 153 T C -0.718 173.928 174.700 -0.091 0.000 1.008 153 T CA -0.579 61.479 62.100 -0.069 0.000 0.997 153 T CB 1.770 70.604 68.868 -0.056 0.000 0.992 153 T HN 0.359 nan 8.240 nan 0.000 0.454 163 S N -0.338 115.395 115.700 0.055 0.000 3.521 163 S HA -0.158 4.312 4.470 -0.000 0.000 0.328 163 S C 1.269 175.890 174.600 0.036 0.000 1.165 163 S CA 1.805 60.019 58.200 0.024 0.000 0.941 163 S CB -1.373 61.835 63.200 0.013 0.000 0.951 163 S HN 1.186 nan 8.310 nan 0.000 0.539 164 G N -0.595 108.246 108.800 0.068 0.000 2.175 164 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.244 164 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.244 164 G C 0.876 175.814 174.900 0.063 0.000 0.982 164 G CA 0.924 46.064 45.100 0.066 0.000 0.641 164 G HN 1.639 nan 8.290 nan 0.000 0.527 165 A N -0.826 122.034 122.820 0.067 0.000 1.969 165 A HA 0.468 4.788 4.320 -0.000 0.000 0.218 165 A C 1.327 178.954 177.584 0.071 0.000 1.169 165 A CA 1.745 53.817 52.037 0.057 0.000 0.635 165 A CB -0.001 19.029 19.000 0.050 0.000 0.810 165 A HN 1.345 nan 8.150 nan 0.000 0.445 166 L N 1.056 122.348 121.223 0.115 0.000 2.264 166 L HA 0.458 4.798 4.340 -0.000 0.000 0.287 166 L C 0.906 177.834 176.870 0.096 0.000 1.039 166 L CA 0.981 55.890 54.840 0.114 0.000 0.829 166 L CB 1.112 43.283 42.059 0.186 0.000 1.211 166 L HN 0.318 nan 8.230 nan 0.000 0.427 167 T N -0.870 113.702 114.554 0.030 0.000 3.010 167 T HA 0.162 4.512 4.350 -0.000 0.000 0.252 167 T C 0.776 175.439 174.700 -0.063 0.000 0.963 167 T CA 0.462 62.563 62.100 0.002 0.000 0.952 167 T CB -0.161 68.713 68.868 0.010 0.000 1.182 167 T HN 0.479 nan 8.240 nan 0.000 0.495 168 S N 1.042 116.702 115.700 -0.067 0.000 2.531 168 S HA 0.527 4.997 4.470 -0.000 0.000 0.279 168 S C 0.906 175.409 174.600 -0.162 0.000 1.305 168 S CA 0.711 58.852 58.200 -0.097 0.000 1.058 168 S CB -0.687 62.475 63.200 -0.063 0.000 0.899 168 S HN 1.581 nan 8.310 nan 0.000 0.493 172 H N 1.716 120.718 119.070 -0.114 0.000 3.013 172 H HA 0.517 5.073 4.556 -0.000 0.000 0.326 172 H C -0.726 174.459 175.328 -0.237 0.000 0.973 172 H CA -0.405 55.486 56.048 -0.262 0.000 1.369 172 H CB 2.244 31.763 29.762 -0.404 0.000 1.598 172 H HN 0.585 nan 8.280 nan 0.000 0.518 173 T N 4.990 119.494 114.554 -0.084 0.000 2.756 173 T HA 0.322 4.672 4.350 -0.000 0.000 0.290 173 T C 0.278 174.928 174.700 -0.083 0.000 0.985 173 T CA -0.427 61.691 62.100 0.029 0.000 0.955 173 T CB 0.083 69.008 68.868 0.095 0.000 0.930 173 T HN 0.168 nan 8.240 nan 0.000 0.451 174 F N 3.588 123.614 119.950 0.126 0.000 2.371 174 F HA 0.415 4.942 4.527 -0.000 0.000 0.329 174 F C -1.687 174.169 175.800 0.093 0.000 1.107 174 F CA -2.425 55.633 58.000 0.097 0.000 1.137 174 F CB 0.206 39.260 39.000 0.090 0.000 1.214 174 F HN 0.337 nan 8.300 nan 0.000 0.536 175 P HA 0.132 nan 4.420 nan 0.000 0.266 175 P C -0.894 176.537 177.300 0.217 0.000 1.195 175 P CA -0.184 63.029 63.100 0.190 0.000 0.768 175 P CB 0.431 32.224 31.700 0.156 0.000 0.838 176 A N 2.817 125.756 122.820 0.199 0.000 2.406 176 A HA 0.449 4.769 4.320 -0.000 0.000 0.243 176 A C 0.204 177.921 177.584 0.222 0.000 1.082 176 A CA -0.252 51.926 52.037 0.236 0.000 0.786 176 A CB -0.055 19.105 19.000 0.267 0.000 1.029 176 A HN 0.466 nan 8.150 nan 0.000 0.495 177 V N -0.404 119.631 119.914 0.202 0.000 2.769 177 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 177 V C -0.281 175.893 176.094 0.133 0.000 1.058 177 V CA -1.030 61.363 62.300 0.155 0.000 0.952 177 V CB 1.335 33.205 31.823 0.079 0.000 1.019 177 V HN 0.875 nan 8.190 nan 0.000 0.445 178 L N 3.382 124.628 121.223 0.038 0.000 2.260 178 L HA 0.492 4.832 4.340 -0.000 0.000 0.289 178 L C 0.294 177.074 176.870 -0.150 0.000 1.057 178 L CA 0.437 55.143 54.840 -0.224 0.000 0.811 178 L CB 0.673 42.593 42.059 -0.232 0.000 1.184 178 L HN 0.896 nan 8.230 nan 0.000 0.429 179 Q N 2.117 121.809 119.800 -0.180 0.000 2.317 179 Q HA 0.400 4.740 4.340 -0.000 0.000 0.229 179 Q C 0.532 176.464 176.000 -0.113 0.000 0.984 179 Q CA -0.282 55.455 55.803 -0.109 0.000 0.911 179 Q CB 0.827 29.512 28.738 -0.088 0.000 1.217 179 Q HN 0.849 nan 8.270 nan 0.000 0.501 183 G N 1.668 110.363 108.800 -0.175 0.000 2.176 183 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 183 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 183 G C -0.085 174.635 174.900 -0.299 0.000 0.979 183 G CA 0.388 45.343 45.100 -0.243 0.000 0.641 183 G HN 0.715 nan 8.290 nan 0.000 0.530 184 L N -0.340 120.738 121.223 -0.242 0.000 2.375 184 L HA 0.697 5.037 4.340 -0.000 0.000 0.268 184 L C 0.553 177.208 176.870 -0.359 0.000 1.058 184 L CA -1.453 53.269 54.840 -0.197 0.000 0.803 184 L CB 0.818 42.826 42.059 -0.086 0.000 1.212 184 L HN 0.064 nan 8.230 nan 0.000 0.451 185 Y N 0.013 120.106 120.300 -0.346 0.000 2.354 185 Y HA 0.432 4.982 4.550 -0.000 0.000 0.322 185 Y C 0.482 176.116 175.900 -0.443 0.000 1.253 185 Y CA -0.102 57.697 58.100 -0.502 0.000 1.272 185 Y CB 1.840 39.753 38.460 -0.912 0.000 1.255 185 Y HN 0.454 nan 8.280 nan 0.000 0.500 186 S N 2.886 118.600 115.700 0.023 0.000 2.548 186 S HA 0.714 5.184 4.470 -0.000 0.000 0.276 186 S C -1.819 172.922 174.600 0.235 0.000 1.129 186 S CA -0.689 57.603 58.200 0.154 0.000 0.931 186 S CB 0.750 64.011 63.200 0.103 0.000 1.068 186 S HN 0.683 nan 8.310 nan 0.000 0.480 187 L N 3.816 125.216 121.223 0.296 0.000 2.409 187 L HA 0.896 5.236 4.340 -0.000 0.000 0.262 187 L C -0.670 176.334 176.870 0.224 0.000 0.992 187 L CA -0.316 54.685 54.840 0.267 0.000 0.817 187 L CB 2.165 44.411 42.059 0.311 0.000 1.350 187 L HN 0.791 nan 8.230 nan 0.000 0.411 188 S N 1.777 117.625 115.700 0.246 0.000 2.607 188 S HA 0.787 5.257 4.470 -0.000 0.000 0.303 188 S C -0.721 174.130 174.600 0.418 0.000 1.086 188 S CA -0.622 57.741 58.200 0.271 0.000 0.995 188 S CB 1.819 65.127 63.200 0.180 0.000 1.084 188 S HN 0.713 nan 8.310 nan 0.000 0.507 189 S N 0.796 116.737 115.700 0.401 0.000 2.614 189 S HA 0.672 5.142 4.470 -0.000 0.000 0.288 189 S C -0.764 174.151 174.600 0.525 0.000 1.137 189 S CA -0.437 58.047 58.200 0.473 0.000 0.992 189 S CB 0.558 64.027 63.200 0.447 0.000 1.026 189 S HN 1.634 nan 8.310 nan 0.000 0.486 190 V N 2.420 122.560 119.914 0.376 0.000 3.001 190 V HA 1.020 5.140 4.120 -0.000 0.000 0.314 190 V C -0.661 175.322 176.094 -0.185 0.000 1.099 190 V CA -0.694 61.691 62.300 0.140 0.000 0.989 190 V CB 1.524 33.483 31.823 0.227 0.000 1.040 190 V HN 0.780 nan 8.190 nan 0.000 0.434 191 V N 2.082 121.734 119.914 -0.436 0.000 2.971 191 V HA 0.827 4.947 4.120 -0.000 0.000 0.309 191 V C -0.124 175.747 176.094 -0.373 0.000 1.130 191 V CA 0.469 62.456 62.300 -0.522 0.000 0.964 191 V CB 2.699 33.971 31.823 -0.918 0.000 1.029 191 V HN 1.468 nan 8.190 nan 0.000 0.427 192 T N 3.402 117.792 114.554 -0.273 0.000 2.829 192 T HA 0.821 5.171 4.350 -0.000 0.000 0.282 192 T C -0.385 174.181 174.700 -0.223 0.000 0.990 192 T CA -0.183 61.794 62.100 -0.203 0.000 1.028 192 T CB 1.304 70.107 68.868 -0.108 0.000 0.951 192 T HN 1.616 nan 8.240 nan 0.000 0.460 193 V N -1.027 118.758 119.914 -0.215 0.000 3.181 193 V HA 0.822 4.942 4.120 -0.000 0.000 0.308 193 V C -3.282 172.761 176.094 -0.086 0.000 1.214 193 V CA -3.289 58.907 62.300 -0.172 0.000 1.053 193 V CB 1.513 33.158 31.823 -0.297 0.000 1.069 193 V HN 0.645 nan 8.190 nan 0.000 0.441 194 P HA 0.263 nan 4.420 nan 0.000 0.271 194 P C 0.921 178.224 177.300 0.005 0.000 1.220 194 P CA 0.303 63.401 63.100 -0.005 0.000 0.768 194 P CB 1.085 32.795 31.700 0.018 0.000 0.848 195 S N 1.433 117.131 115.700 -0.003 0.000 2.419 195 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 195 S C 1.711 176.327 174.600 0.027 0.000 1.019 195 S CA 1.531 59.736 58.200 0.007 0.000 0.982 195 S CB -1.294 61.907 63.200 0.001 0.000 0.789 195 S HN 0.548 nan 8.310 nan 0.000 0.490 196 S N 2.065 117.781 115.700 0.027 0.000 2.515 196 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 196 S C 1.773 176.401 174.600 0.047 0.000 0.987 196 S CA 0.713 58.932 58.200 0.031 0.000 0.936 196 S CB -0.693 62.521 63.200 0.022 0.000 0.766 196 S HN 0.750 nan 8.310 nan 0.000 0.528 197 S N 1.287 117.031 115.700 0.073 0.000 2.558 197 S HA 0.254 4.724 4.470 -0.000 0.000 0.217 197 S C 1.517 176.198 174.600 0.135 0.000 0.975 197 S CA -0.169 58.093 58.200 0.102 0.000 0.912 197 S CB -0.748 62.549 63.200 0.162 0.000 0.776 197 S HN 0.522 nan 8.310 nan 0.000 0.526 198 L N 0.964 122.270 121.223 0.139 0.000 2.549 198 L HA 0.120 4.460 4.340 -0.000 0.000 0.229 198 L C 2.296 179.224 176.870 0.095 0.000 1.158 198 L CA 0.954 55.891 54.840 0.161 0.000 0.842 198 L CB -0.496 41.631 42.059 0.113 0.000 0.952 198 L HN 0.591 nan 8.230 nan 0.000 0.452 199 G N -1.307 107.529 108.800 0.059 0.000 2.944 199 G HA2 0.064 4.024 3.960 -0.000 0.000 0.220 199 G HA3 0.064 4.024 3.960 -0.000 0.000 0.220 199 G C 0.634 175.542 174.900 0.015 0.000 1.100 199 G CA 0.531 45.652 45.100 0.034 0.000 0.780 199 G HN 0.334 nan 8.290 nan 0.000 0.539 206 Y N 1.448 121.823 120.300 0.124 0.000 2.331 206 Y HA 0.772 5.322 4.550 -0.000 0.000 0.334 206 Y C -0.011 176.056 175.900 0.278 0.000 0.960 206 Y CA -1.358 56.876 58.100 0.222 0.000 1.130 206 Y CB 1.644 40.226 38.460 0.204 0.000 1.164 206 Y HN 0.723 nan 8.280 nan 0.000 0.458 207 I N 3.753 124.576 120.570 0.422 0.000 2.499 207 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 207 I C -0.698 175.351 176.117 -0.114 0.000 1.048 207 I CA -0.902 60.491 61.300 0.156 0.000 1.062 207 I CB 1.449 39.484 38.000 0.058 0.000 1.238 207 I HN 0.662 nan 8.210 nan 0.000 0.426 208 c N 2.690 120.965 118.600 -0.542 0.000 2.369 208 c HA 0.538 5.108 4.570 -0.000 0.000 0.358 208 c C -0.017 173.755 174.090 -0.531 0.000 1.274 208 c CA -0.848 54.816 56.329 -1.109 0.000 1.935 208 c CB -0.710 40.983 42.510 -1.363 0.000 2.431 208 c HN 0.781 nan 8.230 nan 0.000 0.545 209 N N 1.981 120.399 118.700 -0.469 0.000 2.485 209 N HA 0.506 5.246 4.740 -0.000 0.000 0.243 209 N C -0.932 174.433 175.510 -0.241 0.000 0.987 209 N CA -0.380 52.513 53.050 -0.261 0.000 0.940 209 N CB 1.432 39.818 38.487 -0.169 0.000 1.122 209 N HN 0.649 nan 8.380 nan 0.000 0.509 210 V N 2.436 122.227 119.914 -0.205 0.000 2.370 210 V HA 0.333 4.453 4.120 -0.000 0.000 0.283 210 V C -0.116 175.900 176.094 -0.130 0.000 1.023 210 V CA -0.851 61.341 62.300 -0.180 0.000 0.857 210 V CB 1.041 32.749 31.823 -0.191 0.000 0.985 210 V HN 0.728 nan 8.190 nan 0.000 0.443 211 N N 3.107 121.737 118.700 -0.116 0.000 2.346 211 N HA 0.297 5.037 4.740 -0.000 0.000 0.289 211 N C -0.988 174.488 175.510 -0.057 0.000 1.027 211 N CA -0.577 52.426 53.050 -0.078 0.000 0.864 211 N CB 1.366 39.810 38.487 -0.071 0.000 1.370 211 N HN 0.899 nan 8.380 nan 0.000 0.481 212 H N 3.588 122.561 119.070 -0.162 0.000 2.680 212 H HA 0.077 4.633 4.556 -0.000 0.000 0.260 212 H C 0.606 175.873 175.328 -0.102 0.000 1.328 212 H CA -0.408 55.538 56.048 -0.170 0.000 1.269 212 H CB 1.093 30.748 29.762 -0.178 0.000 1.446 212 H HN 0.607 nan 8.280 nan 0.000 0.527 213 K N 4.148 124.426 120.400 -0.204 0.000 2.063 213 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 213 K C -1.150 175.268 176.600 -0.304 0.000 1.048 213 K CA 1.149 57.316 56.287 -0.200 0.000 0.928 213 K CB -0.711 31.707 32.500 -0.136 0.000 0.713 213 K HN 0.454 nan 8.250 nan 0.000 0.442 214 P HA -0.083 nan 4.420 nan 0.000 0.223 214 P C 0.208 177.300 177.300 -0.348 0.000 1.144 214 P CA 1.367 64.227 63.100 -0.400 0.000 0.783 214 P CB 0.090 31.532 31.700 -0.429 0.000 0.771 215 S N -3.406 112.037 115.700 -0.429 0.000 2.730 215 S HA 0.155 4.625 4.470 -0.000 0.000 0.244 215 S C 0.576 175.142 174.600 -0.057 0.000 1.022 215 S CA -0.455 57.679 58.200 -0.110 0.000 1.014 215 S CB -0.900 62.372 63.200 0.120 0.000 0.963 215 S HN -0.074 nan 8.310 nan 0.000 0.540 216 N N 1.635 120.272 118.700 -0.105 0.000 2.716 216 N HA -0.118 4.622 4.740 -0.000 0.000 0.250 216 N C -1.008 174.485 175.510 -0.028 0.000 1.033 216 N CA 1.372 54.384 53.050 -0.063 0.000 0.727 216 N CB -1.572 36.889 38.487 -0.043 0.000 0.950 216 N HN 0.570 nan 8.380 nan 0.000 0.541 217 T N 0.921 115.471 114.554 -0.007 0.000 2.794 217 T HA 0.407 4.757 4.350 -0.000 0.000 0.280 217 T C 0.443 175.139 174.700 -0.006 0.000 0.987 217 T CA -0.452 61.659 62.100 0.017 0.000 0.993 217 T CB 2.092 71.003 68.868 0.071 0.000 0.939 217 T HN -0.009 nan 8.240 nan 0.000 0.449 218 K N 2.063 122.448 120.400 -0.025 0.000 2.270 218 K HA 0.748 5.068 4.320 -0.000 0.000 0.255 218 K C -1.260 175.307 176.600 -0.055 0.000 0.936 218 K CA -0.815 55.444 56.287 -0.047 0.000 0.809 218 K CB 2.208 34.679 32.500 -0.048 0.000 1.131 218 K HN 0.277 nan 8.250 nan 0.000 0.427 219 V N 2.416 122.281 119.914 -0.081 0.000 2.638 219 V HA 0.279 4.399 4.120 -0.000 0.000 0.306 219 V C -1.173 174.857 176.094 -0.107 0.000 1.052 219 V CA -0.939 61.309 62.300 -0.088 0.000 0.885 219 V CB 2.102 33.863 31.823 -0.103 0.000 0.999 219 V HN 0.729 nan 8.190 nan 0.000 0.424 220 D N 3.673 124.020 120.400 -0.089 0.000 2.471 220 D HA 0.487 5.127 4.640 -0.000 0.000 0.245 220 D C -0.598 175.658 176.300 -0.074 0.000 1.116 220 D CA -0.518 53.425 54.000 -0.095 0.000 0.853 220 D CB 2.338 43.097 40.800 -0.068 0.000 1.123 220 D HN 0.402 nan 8.370 nan 0.000 0.540 221 K N 1.792 122.138 120.400 -0.089 0.000 2.426 221 K HA 0.287 4.607 4.320 -0.000 0.000 0.254 221 K C -0.805 175.797 176.600 0.004 0.000 0.936 221 K CA -0.791 55.472 56.287 -0.039 0.000 0.801 221 K CB 1.554 34.028 32.500 -0.044 0.000 1.139 221 K HN 0.099 nan 8.250 nan 0.000 0.424 222 K N 3.647 124.074 120.400 0.045 0.000 2.205 222 K HA 0.389 4.709 4.320 -0.000 0.000 0.279 222 K C -0.765 175.917 176.600 0.137 0.000 1.027 222 K CA -0.635 55.710 56.287 0.096 0.000 0.932 222 K CB 0.853 33.398 32.500 0.075 0.000 1.032 222 K HN 0.414 nan 8.250 nan 0.000 0.466 227 P HA 0.001 nan 4.420 nan 0.000 0.212 227 P C -0.457 176.874 177.300 0.053 0.000 1.179 227 P CA 0.437 63.575 63.100 0.064 0.000 0.898 227 P CB 0.169 31.905 31.700 0.060 0.000 0.775 228 K N -1.755 118.676 120.400 0.052 0.000 1.929 228 K HA -0.240 4.080 4.320 -0.000 0.000 0.545 228 K C 1.483 178.103 176.600 0.033 0.000 1.695 228 K CA 0.996 57.307 56.287 0.041 0.000 1.020 228 K CB -1.515 31.010 32.500 0.041 0.000 1.614 228 K HN -0.087 nan 8.250 nan 0.000 0.730 229 S N -1.324 114.392 115.700 0.027 0.000 2.393 229 S HA -0.221 4.249 4.470 -0.000 0.000 0.235 229 S C 0.769 175.381 174.600 0.020 0.000 1.061 229 S CA 1.527 59.740 58.200 0.022 0.000 1.129 229 S CB -0.588 62.623 63.200 0.019 0.000 1.011 229 S HN 0.919 nan 8.310 nan 0.000 0.436 230 C N 0.000 119.313 119.300 0.021 0.000 2.653 230 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 230 C CA 0.000 59.029 59.018 0.019 0.000 1.963 230 C CB 0.000 27.748 27.740 0.014 0.000 2.134 230 C HN 0.000 nan 8.230 nan 0.000 0.568