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 2gvf_1_A DATA FIRST_RESID -1 DATA SEQUENCE MGAPITAYAQ QTRGLLGCII TSLTGRDKNQ VEGEVQIVST ATQTFLATCI DATA SEQUENCE NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DQDLVGWPAP QGSRSLTPCT DATA SEQUENCE CGSSDLYLVT RHADVIPVRR RGDSRGSLLS PRPISYLKGS SGGPLLCPAG DATA SEQUENCE HAVGLFRAAV CTRGVAKAVD FIPVENLETT MRS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 -1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 -1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 0 G N 2.113 110.870 108.800 -0.071 0.000 2.728 0 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.269 0 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.269 0 G C 0.799 175.676 174.900 -0.038 0.000 1.334 0 G CA 1.069 46.142 45.100 -0.045 0.000 0.974 0 G HN 2.021 nan 8.290 nan 0.000 0.550 1 A N 2.807 125.611 122.820 -0.027 0.000 3.102 1 A HA 0.302 4.622 4.320 -0.000 0.000 0.189 1 A C -0.402 177.147 177.584 -0.059 0.000 0.842 1 A CA 3.057 55.075 52.037 -0.030 0.000 1.137 1 A CB -1.948 17.039 19.000 -0.021 0.000 0.746 1 A HN 1.170 nan 8.150 nan 0.000 0.537 2 P HA 0.458 nan 4.420 nan 0.000 0.288 2 P C -1.012 176.222 177.300 -0.110 0.000 1.267 2 P CA -0.210 62.829 63.100 -0.102 0.000 0.815 2 P CB 0.768 32.420 31.700 -0.080 0.000 0.989 3 I N 2.881 123.348 120.570 -0.172 0.000 2.436 3 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 3 I C 0.975 177.033 176.117 -0.097 0.000 1.083 3 I CA 0.459 61.673 61.300 -0.142 0.000 1.372 3 I CB 0.172 38.056 38.000 -0.193 0.000 1.408 3 I HN 0.409 nan 8.210 nan 0.000 0.516 4 T N 3.064 117.588 114.554 -0.051 0.000 2.900 4 T HA 0.889 5.239 4.350 -0.000 0.000 0.295 4 T C -0.639 174.063 174.700 0.004 0.000 1.044 4 T CA -0.851 61.242 62.100 -0.012 0.000 0.995 4 T CB 2.300 71.174 68.868 0.010 0.000 1.072 4 T HN 0.674 nan 8.240 nan 0.000 0.473 5 A N 1.743 124.581 122.820 0.030 0.000 2.587 5 A HA 0.877 5.197 4.320 -0.000 0.000 0.293 5 A C -1.662 175.983 177.584 0.102 0.000 1.087 5 A CA -1.168 50.873 52.037 0.007 0.000 0.692 5 A CB 1.375 20.357 19.000 -0.030 0.000 1.291 5 A HN 1.486 nan 8.150 nan 0.000 0.407 6 Y N -1.173 119.130 120.300 0.006 0.000 2.524 6 Y HA 0.854 5.404 4.550 -0.000 0.000 0.347 6 Y C -0.306 175.599 175.900 0.008 0.000 1.005 6 Y CA -1.073 57.033 58.100 0.010 0.000 1.025 6 Y CB 1.255 39.718 38.460 0.006 0.000 1.275 6 Y HN 1.114 nan 8.280 nan 0.000 0.460 7 A N 3.022 125.981 122.820 0.231 0.000 2.325 7 A HA 0.778 5.098 4.320 -0.000 0.000 0.333 7 A C -1.099 176.600 177.584 0.193 0.000 1.155 7 A CA -0.890 51.223 52.037 0.127 0.000 0.814 7 A CB 1.333 20.377 19.000 0.073 0.000 1.206 7 A HN 0.835 nan 8.150 nan 0.000 0.482 8 Q N 0.968 120.843 119.800 0.124 0.000 2.285 8 Q HA 0.289 4.629 4.340 -0.000 0.000 0.269 8 Q C -1.071 174.957 176.000 0.046 0.000 1.030 8 Q CA -0.463 55.404 55.803 0.108 0.000 0.788 8 Q CB 2.532 31.358 28.738 0.147 0.000 1.266 8 Q HN 0.841 nan 8.270 nan 0.000 0.438 9 Q N 1.083 120.903 119.800 0.034 0.000 2.293 9 Q HA 0.233 4.573 4.340 -0.000 0.000 0.251 9 Q C 0.068 176.071 176.000 0.005 0.000 0.930 9 Q CA 0.365 56.174 55.803 0.011 0.000 0.893 9 Q CB 0.951 29.697 28.738 0.012 0.000 1.215 9 Q HN 0.862 nan 8.270 nan 0.000 0.425 10 T N 0.452 115.000 114.554 -0.011 0.000 2.975 10 T HA 0.383 4.733 4.350 -0.000 0.000 0.261 10 T C 0.410 175.097 174.700 -0.021 0.000 0.984 10 T CA -0.290 61.801 62.100 -0.014 0.000 0.911 10 T CB 0.559 69.414 68.868 -0.022 0.000 1.127 10 T HN 0.496 nan 8.240 nan 0.000 0.514 11 R N -0.147 120.338 120.500 -0.025 0.000 2.668 11 R HA 0.647 4.987 4.340 -0.000 0.000 0.272 11 R C -0.332 175.956 176.300 -0.021 0.000 1.019 11 R CA -0.798 55.286 56.100 -0.027 0.000 0.894 11 R CB 2.156 32.433 30.300 -0.039 0.000 1.228 11 R HN 0.285 nan 8.270 nan 0.000 0.460 12 G N 0.612 109.402 108.800 -0.017 0.000 2.557 12 G HA2 0.284 4.244 3.960 -0.000 0.000 0.302 12 G HA3 0.284 4.244 3.960 -0.000 0.000 0.302 12 G C 0.432 175.324 174.900 -0.013 0.000 1.311 12 G CA -0.573 44.520 45.100 -0.011 0.000 1.030 12 G HN 0.448 nan 8.290 nan 0.000 0.509 13 L N -0.486 120.733 121.223 -0.007 0.000 2.012 13 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 13 L C 2.471 179.336 176.870 -0.008 0.000 1.073 13 L CA 1.439 56.276 54.840 -0.005 0.000 0.748 13 L CB -0.339 41.720 42.059 0.001 0.000 0.891 13 L HN 0.397 nan 8.230 nan 0.000 0.431 14 L N -0.614 120.604 121.223 -0.007 0.000 2.093 14 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 14 L C 2.381 179.243 176.870 -0.013 0.000 1.085 14 L CA 1.844 56.679 54.840 -0.008 0.000 0.755 14 L CB -1.740 40.315 42.059 -0.006 0.000 0.904 14 L HN 0.500 nan 8.230 nan 0.000 0.435 15 G N -1.219 107.572 108.800 -0.015 0.000 2.408 15 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 15 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 15 G C 1.895 176.779 174.900 -0.027 0.000 1.150 15 G CA 0.827 45.914 45.100 -0.021 0.000 0.776 15 G HN 0.519 nan 8.290 nan 0.000 0.542 16 C N 0.390 119.673 119.300 -0.028 0.000 2.453 16 C HA 0.086 4.546 4.460 -0.000 0.000 0.277 16 C C 2.848 177.819 174.990 -0.031 0.000 1.262 16 C CA 0.801 59.797 59.018 -0.036 0.000 1.718 16 C CB -1.057 26.662 27.740 -0.035 0.000 2.031 16 C HN 0.452 nan 8.230 nan 0.000 0.480 17 I N 0.894 121.452 120.570 -0.021 0.000 2.163 17 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 17 I C 2.425 178.531 176.117 -0.018 0.000 1.085 17 I CA 1.999 63.290 61.300 -0.016 0.000 1.347 17 I CB -0.464 37.531 38.000 -0.010 0.000 1.044 17 I HN 0.344 nan 8.210 nan 0.000 0.408 18 I N 0.317 120.876 120.570 -0.019 0.000 2.226 18 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 18 I C 2.505 178.606 176.117 -0.026 0.000 1.100 18 I CA 1.637 62.925 61.300 -0.020 0.000 1.374 18 I CB -0.582 37.407 38.000 -0.018 0.000 1.057 18 I HN 0.230 nan 8.210 nan 0.000 0.413 19 T N -0.701 113.833 114.554 -0.033 0.000 2.867 19 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 19 T C 2.089 176.761 174.700 -0.046 0.000 1.057 19 T CA 1.620 63.694 62.100 -0.043 0.000 1.136 19 T CB -0.207 68.629 68.868 -0.053 0.000 0.874 19 T HN 0.296 nan 8.240 nan 0.000 0.466 20 S N 0.492 116.167 115.700 -0.041 0.000 2.368 20 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 20 S C 1.837 176.421 174.600 -0.027 0.000 1.030 20 S CA 0.789 58.967 58.200 -0.037 0.000 0.999 20 S CB -0.284 62.901 63.200 -0.025 0.000 0.844 20 S HN 0.198 nan 8.310 nan 0.000 0.459 21 L N 1.453 122.663 121.223 -0.022 0.000 2.068 21 L HA 0.044 4.384 4.340 -0.000 0.000 0.204 21 L C 2.964 179.823 176.870 -0.019 0.000 1.076 21 L CA 2.104 56.934 54.840 -0.016 0.000 0.753 21 L CB -1.561 40.490 42.059 -0.012 0.000 0.910 21 L HN 0.531 nan 8.230 nan 0.000 0.439 22 T N -3.641 110.899 114.554 -0.023 0.000 2.951 22 T HA 0.065 4.415 4.350 -0.000 0.000 0.268 22 T C 1.621 176.304 174.700 -0.029 0.000 1.073 22 T CA 0.718 62.804 62.100 -0.024 0.000 1.134 22 T CB -0.560 68.293 68.868 -0.025 0.000 0.884 22 T HN 0.419 nan 8.240 nan 0.000 0.479 23 G N 1.574 110.351 108.800 -0.038 0.000 2.168 23 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 23 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 23 G C 0.095 174.961 174.900 -0.057 0.000 0.997 23 G CA 0.303 45.374 45.100 -0.049 0.000 0.708 23 G HN 0.895 nan 8.290 nan 0.000 0.520 24 R N 0.280 120.749 120.500 -0.052 0.000 2.388 24 R HA 0.500 4.840 4.340 -0.000 0.000 0.314 24 R C -1.672 174.595 176.300 -0.056 0.000 0.959 24 R CA -0.747 55.322 56.100 -0.052 0.000 0.851 24 R CB 0.903 31.180 30.300 -0.039 0.000 1.168 24 R HN 0.085 nan 8.270 nan 0.000 0.472 25 D N 3.132 123.491 120.400 -0.068 0.000 2.349 25 D HA 0.196 4.836 4.640 -0.000 0.000 0.232 25 D C -0.018 176.248 176.300 -0.057 0.000 1.071 25 D CA -0.452 53.508 54.000 -0.068 0.000 0.832 25 D CB 1.501 42.247 40.800 -0.090 0.000 1.086 25 D HN 0.328 nan 8.370 nan 0.000 0.504 26 K N 2.251 122.624 120.400 -0.046 0.000 2.393 26 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 26 K C 0.054 176.632 176.600 -0.036 0.000 1.026 26 K CA -0.167 56.097 56.287 -0.038 0.000 1.064 26 K CB -0.167 32.316 32.500 -0.030 0.000 0.833 26 K HN 0.379 nan 8.250 nan 0.000 0.521 27 N N 2.086 120.762 118.700 -0.040 0.000 2.416 27 N HA -0.072 4.668 4.740 -0.000 0.000 0.246 27 N C 0.193 175.682 175.510 -0.035 0.000 1.260 27 N CA 0.219 53.248 53.050 -0.035 0.000 0.897 27 N CB 0.341 38.804 38.487 -0.039 0.000 1.110 27 N HN -0.041 nan 8.380 nan 0.000 0.439 28 Q N 0.522 120.306 119.800 -0.026 0.000 2.327 28 Q HA 0.380 4.720 4.340 -0.000 0.000 0.254 28 Q C -1.197 174.787 176.000 -0.026 0.000 0.952 28 Q CA -0.265 55.524 55.803 -0.023 0.000 0.884 28 Q CB 0.754 29.484 28.738 -0.013 0.000 1.224 28 Q HN 0.323 nan 8.270 nan 0.000 0.422 29 V N 4.210 124.107 119.914 -0.028 0.000 2.483 29 V HA 0.556 4.676 4.120 -0.000 0.000 0.295 29 V C -0.352 175.729 176.094 -0.022 0.000 1.035 29 V CA -0.498 61.782 62.300 -0.032 0.000 0.896 29 V CB 1.711 33.507 31.823 -0.044 0.000 0.986 29 V HN 0.890 nan 8.190 nan 0.000 0.447 30 E N 1.510 121.696 120.200 -0.023 0.000 2.413 30 E HA 0.688 5.038 4.350 -0.000 0.000 0.277 30 E C -0.231 176.345 176.600 -0.040 0.000 0.958 30 E CA -0.239 56.149 56.400 -0.019 0.000 0.779 30 E CB 2.460 32.160 29.700 -0.001 0.000 1.278 30 E HN 1.139 nan 8.360 nan 0.000 0.456 31 G N 0.993 109.764 108.800 -0.049 0.000 2.661 31 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.685 31 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.685 31 G C -0.173 174.697 174.900 -0.050 0.000 1.298 31 G CA -0.233 44.820 45.100 -0.079 0.000 0.855 31 G HN 0.519 nan 8.290 nan 0.000 0.560 32 E N -1.472 118.695 120.200 -0.055 0.000 2.290 32 E HA 0.341 4.691 4.350 -0.000 0.000 0.197 32 E C 1.009 177.611 176.600 0.003 0.000 0.948 32 E CA 0.872 57.262 56.400 -0.017 0.000 0.895 32 E CB 0.745 30.432 29.700 -0.022 0.000 0.865 32 E HN 0.583 nan 8.360 nan 0.000 0.486 33 V N 2.286 122.187 119.914 -0.022 0.000 2.448 33 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 33 V C -0.559 175.518 176.094 -0.029 0.000 1.025 33 V CA -0.931 61.368 62.300 -0.003 0.000 0.859 33 V CB 1.668 33.487 31.823 -0.007 0.000 0.988 33 V HN 0.020 nan 8.190 nan 0.000 0.431 34 Q N 4.007 123.795 119.800 -0.019 0.000 2.282 34 Q HA 0.583 4.923 4.340 -0.000 0.000 0.260 34 Q C -0.651 175.300 176.000 -0.081 0.000 0.964 34 Q CA -0.503 55.266 55.803 -0.057 0.000 0.880 34 Q CB 2.860 31.557 28.738 -0.068 0.000 1.286 34 Q HN 0.663 nan 8.270 nan 0.000 0.445 35 I N 2.908 123.416 120.570 -0.103 0.000 2.352 35 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 35 I C 0.443 176.437 176.117 -0.204 0.000 1.036 35 I CA -0.685 60.535 61.300 -0.134 0.000 1.336 35 I CB 0.662 38.599 38.000 -0.105 0.000 1.407 35 I HN 0.281 nan 8.210 nan 0.000 0.497 36 V N 2.406 122.114 119.914 -0.344 0.000 2.960 36 V HA 0.829 4.949 4.120 -0.000 0.000 0.315 36 V C -0.264 175.488 176.094 -0.569 0.000 1.087 36 V CA -0.349 61.676 62.300 -0.458 0.000 0.982 36 V CB 2.075 33.568 31.823 -0.550 0.000 1.039 36 V HN 0.690 nan 8.190 nan 0.000 0.437 37 S N 0.826 116.301 115.700 -0.375 0.000 2.556 37 S HA 0.795 5.265 4.470 -0.000 0.000 0.271 37 S C -0.180 174.391 174.600 -0.049 0.000 1.135 37 S CA -0.213 57.876 58.200 -0.185 0.000 0.858 37 S CB 2.011 65.160 63.200 -0.086 0.000 1.114 37 S HN 1.367 nan 8.310 nan 0.000 0.468 38 T N -1.105 113.508 114.554 0.098 0.000 2.864 38 T HA 0.775 5.125 4.350 -0.000 0.000 0.276 38 T C 1.094 175.828 174.700 0.056 0.000 1.006 38 T CA -0.189 61.971 62.100 0.100 0.000 0.970 38 T CB 0.639 69.604 68.868 0.163 0.000 1.420 38 T HN 0.649 nan 8.240 nan 0.000 0.601 39 A N -0.067 122.778 122.820 0.041 0.000 2.218 39 A HA 0.218 4.538 4.320 -0.000 0.000 0.209 39 A C 2.150 179.752 177.584 0.031 0.000 1.168 39 A CA 1.185 53.237 52.037 0.025 0.000 0.804 39 A CB -1.105 17.903 19.000 0.014 0.000 0.834 39 A HN 1.003 nan 8.150 nan 0.000 0.482 40 T N -3.027 111.553 114.554 0.043 0.000 2.978 40 T HA 0.276 4.626 4.350 -0.000 0.000 0.248 40 T C 0.520 175.256 174.700 0.059 0.000 1.018 40 T CA 0.494 62.615 62.100 0.035 0.000 1.026 40 T CB -0.114 68.759 68.868 0.008 0.000 1.032 40 T HN 0.649 nan 8.240 nan 0.000 0.485 41 Q N -0.422 119.444 119.800 0.110 0.000 2.575 41 Q HA 0.590 4.930 4.340 -0.000 0.000 0.290 41 Q C -1.675 174.492 176.000 0.279 0.000 0.963 41 Q CA -1.041 54.862 55.803 0.167 0.000 0.783 41 Q CB 1.517 30.339 28.738 0.140 0.000 1.467 41 Q HN -0.002 nan 8.270 nan 0.000 0.402 42 T N 0.919 115.639 114.554 0.277 0.000 2.861 42 T HA 0.795 5.145 4.350 -0.000 0.000 0.287 42 T C -1.383 173.525 174.700 0.347 0.000 1.003 42 T CA -0.329 61.887 62.100 0.193 0.000 0.977 42 T CB 0.681 69.577 68.868 0.046 0.000 0.996 42 T HN 0.508 nan 8.240 nan 0.000 0.448 43 F N 2.651 122.625 119.950 0.040 0.000 3.305 43 F HA 0.823 5.350 4.527 -0.000 0.000 0.330 43 F C -1.839 173.992 175.800 0.052 0.000 1.233 43 F CA -1.505 56.530 58.000 0.057 0.000 0.962 43 F CB 0.604 39.660 39.000 0.092 0.000 1.540 43 F HN 0.413 nan 8.300 nan 0.000 0.524 44 L N 0.726 122.065 121.223 0.192 0.000 2.309 44 L HA 0.933 5.273 4.340 -0.000 0.000 0.261 44 L C -0.909 176.073 176.870 0.186 0.000 1.021 44 L CA -1.340 53.549 54.840 0.081 0.000 0.823 44 L CB 1.982 44.102 42.059 0.102 0.000 1.366 44 L HN 0.960 nan 8.230 nan 0.000 0.423 45 A N 0.311 123.211 122.820 0.134 0.000 2.427 45 A HA 0.788 5.108 4.320 -0.000 0.000 0.298 45 A C -0.872 176.822 177.584 0.184 0.000 1.036 45 A CA -0.403 51.774 52.037 0.232 0.000 0.701 45 A CB 1.759 20.901 19.000 0.236 0.000 1.250 45 A HN 0.575 nan 8.150 nan 0.000 0.412 46 T N 1.304 116.002 114.554 0.240 0.000 2.829 46 T HA 0.434 4.784 4.350 -0.000 0.000 0.280 46 T C -0.404 174.446 174.700 0.249 0.000 0.999 46 T CA -0.223 61.996 62.100 0.198 0.000 0.983 46 T CB 0.801 69.777 68.868 0.180 0.000 0.968 46 T HN 0.696 nan 8.240 nan 0.000 0.446 47 C N 4.398 123.803 119.300 0.175 0.000 2.303 47 C HA 0.574 5.034 4.460 -0.000 0.000 0.341 47 C C 0.312 175.424 174.990 0.203 0.000 1.244 47 C CA -0.866 58.259 59.018 0.179 0.000 1.765 47 C CB -1.809 25.991 27.740 0.101 0.000 2.379 47 C HN 0.719 nan 8.230 nan 0.000 0.530 48 I N 3.945 124.701 120.570 0.309 0.000 2.466 48 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 48 I C -0.276 176.006 176.117 0.274 0.000 1.026 48 I CA -0.311 61.153 61.300 0.272 0.000 1.078 48 I CB 1.375 39.543 38.000 0.279 0.000 1.249 48 I HN 0.594 nan 8.210 nan 0.000 0.429 49 N N 4.878 123.687 118.700 0.182 0.000 2.714 49 N HA -0.204 4.536 4.740 -0.000 0.000 0.252 49 N C 0.865 176.463 175.510 0.147 0.000 1.014 49 N CA 1.487 54.631 53.050 0.156 0.000 0.735 49 N CB -0.894 37.689 38.487 0.160 0.000 0.924 49 N HN 1.165 nan 8.380 nan 0.000 0.540 50 G N -3.333 105.539 108.800 0.119 0.000 2.159 50 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.256 50 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.256 50 G C -0.068 174.872 174.900 0.067 0.000 0.977 50 G CA 0.382 45.534 45.100 0.086 0.000 0.652 50 G HN 0.595 nan 8.290 nan 0.000 0.531 51 V N 0.022 119.977 119.914 0.068 0.000 2.656 51 V HA 0.578 4.698 4.120 -0.000 0.000 0.307 51 V C 0.465 176.482 176.094 -0.128 0.000 1.051 51 V CA -0.603 61.633 62.300 -0.106 0.000 0.893 51 V CB 1.881 33.518 31.823 -0.310 0.000 0.999 51 V HN 0.533 nan 8.190 nan 0.000 0.426 52 C N 6.158 125.406 119.300 -0.087 0.000 2.256 52 C HA 0.584 5.044 4.460 -0.000 0.000 0.333 52 C C -0.440 174.609 174.990 0.098 0.000 1.183 52 C CA -0.808 58.273 59.018 0.106 0.000 1.692 52 C CB -1.289 26.571 27.740 0.201 0.000 2.274 52 C HN 0.833 nan 8.230 nan 0.000 0.509 53 W N 4.050 125.484 121.300 0.225 0.000 2.516 53 W HA 0.659 5.319 4.660 0.000 0.000 0.343 53 W C 0.616 177.257 176.519 0.203 0.000 1.094 53 W CA -0.149 57.295 57.345 0.165 0.000 1.250 53 W CB 1.653 31.178 29.460 0.110 0.000 1.308 53 W HN 0.657 nan 8.180 nan 0.000 0.588 54 T N -0.389 114.433 114.554 0.447 0.000 2.693 54 T HA 0.407 4.757 4.350 -0.000 0.000 0.304 54 T C -1.347 173.518 174.700 0.276 0.000 1.471 54 T CA -0.759 61.577 62.100 0.392 0.000 0.993 54 T CB 0.311 69.507 68.868 0.547 0.000 1.554 54 T HN 0.488 nan 8.240 nan 0.000 0.496 55 V N 2.345 122.393 119.914 0.224 0.000 2.583 55 V HA 0.432 4.552 4.120 -0.000 0.000 0.287 55 V C 1.051 177.187 176.094 0.071 0.000 1.051 55 V CA -0.286 62.084 62.300 0.117 0.000 1.010 55 V CB 0.456 32.305 31.823 0.043 0.000 0.988 55 V HN 0.926 nan 8.190 nan 0.000 0.478 56 Y N 3.181 123.475 120.300 -0.010 0.000 2.352 56 Y HA -0.160 4.390 4.550 -0.000 0.000 0.292 56 Y C 2.417 178.272 175.900 -0.076 0.000 1.136 56 Y CA 2.183 60.259 58.100 -0.040 0.000 1.227 56 Y CB -0.177 38.269 38.460 -0.024 0.000 0.991 56 Y HN 0.974 nan 8.280 nan 0.000 0.545 57 H N -0.721 118.333 119.070 -0.027 0.000 2.456 57 H HA -0.079 4.477 4.556 -0.000 0.000 0.296 57 H C 1.891 177.019 175.328 -0.332 0.000 1.079 57 H CA 1.602 57.576 56.048 -0.124 0.000 1.322 57 H CB -0.207 29.489 29.762 -0.110 0.000 1.388 57 H HN 0.523 nan 8.280 nan 0.000 0.538 58 G N -0.375 108.093 108.800 -0.554 0.000 2.570 58 G HA2 0.073 4.033 3.960 -0.000 0.000 0.209 58 G HA3 0.073 4.033 3.960 -0.000 0.000 0.209 58 G C 1.808 176.242 174.900 -0.776 0.000 1.168 58 G CA 0.520 44.914 45.100 -1.178 0.000 0.831 58 G HN 0.474 nan 8.290 nan 0.000 0.564 59 A N -0.041 122.567 122.820 -0.354 0.000 2.072 59 A HA 0.469 4.789 4.320 -0.000 0.000 0.216 59 A C 2.056 179.535 177.584 -0.175 0.000 1.156 59 A CA 1.520 53.615 52.037 0.097 0.000 0.701 59 A CB -0.790 18.432 19.000 0.371 0.000 0.816 59 A HN 1.658 nan 8.150 nan 0.000 0.458 60 G N -1.043 107.419 108.800 -0.565 0.000 2.622 60 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.307 60 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.307 60 G C 0.820 175.263 174.900 -0.761 0.000 1.226 60 G CA 1.059 45.554 45.100 -1.008 0.000 0.997 60 G HN 0.979 nan 8.290 nan 0.000 0.551 61 T N 1.474 115.832 114.554 -0.327 0.000 3.228 61 T HA 0.408 4.758 4.350 -0.000 0.000 0.278 61 T C 1.078 175.791 174.700 0.022 0.000 1.014 61 T CA 0.427 62.486 62.100 -0.069 0.000 0.904 61 T CB -0.263 68.638 68.868 0.055 0.000 1.110 61 T HN 0.577 nan 8.240 nan 0.000 0.541 62 R N 1.648 122.188 120.500 0.066 0.000 2.774 62 R HA 0.371 4.711 4.340 -0.000 0.000 0.269 62 R C 0.694 177.199 176.300 0.343 0.000 1.068 62 R CA -0.045 56.154 56.100 0.166 0.000 1.180 62 R CB 0.270 30.671 30.300 0.169 0.000 1.077 62 R HN 0.343 nan 8.270 nan 0.000 0.513 63 T N -1.335 113.370 114.554 0.252 0.000 2.918 63 T HA 0.439 4.789 4.350 -0.000 0.000 0.283 63 T C 0.330 175.055 174.700 0.042 0.000 1.001 63 T CA -0.812 61.443 62.100 0.257 0.000 1.041 63 T CB 1.006 69.931 68.868 0.094 0.000 1.028 63 T HN 0.441 nan 8.240 nan 0.000 0.511 64 I N 1.409 121.787 120.570 -0.319 0.000 2.354 64 I HA 0.546 4.716 4.170 -0.000 0.000 0.292 64 I C 0.438 176.341 176.117 -0.357 0.000 0.989 64 I CA -1.138 59.759 61.300 -0.672 0.000 1.188 64 I CB 0.922 38.024 38.000 -1.497 0.000 1.342 64 I HN 0.979 nan 8.210 nan 0.000 0.457 65 A N 5.874 128.532 122.820 -0.269 0.000 2.524 65 A HA 0.438 4.758 4.320 -0.000 0.000 0.250 65 A C 0.089 177.566 177.584 -0.178 0.000 1.078 65 A CA 0.362 52.294 52.037 -0.174 0.000 0.761 65 A CB -0.023 18.894 19.000 -0.138 0.000 1.012 65 A HN 0.795 nan 8.150 nan 0.000 0.500 66 S N 2.232 117.854 115.700 -0.131 0.000 2.697 66 S HA 0.749 5.219 4.470 -0.000 0.000 0.289 66 S C -2.386 172.168 174.600 -0.077 0.000 1.149 66 S CA -0.963 57.170 58.200 -0.112 0.000 0.850 66 S CB 1.830 64.965 63.200 -0.109 0.000 1.151 66 S HN 0.359 nan 8.310 nan 0.000 0.491 67 P HA 0.030 nan 4.420 nan 0.000 0.228 67 P C 0.272 177.548 177.300 -0.040 0.000 1.151 67 P CA 0.940 64.011 63.100 -0.048 0.000 0.770 67 P CB -0.075 31.601 31.700 -0.042 0.000 0.786 68 K N -0.299 120.076 120.400 -0.043 0.000 2.455 68 K HA 0.394 4.714 4.320 -0.000 0.000 0.206 68 K C 0.797 177.376 176.600 -0.034 0.000 1.027 68 K CA 0.141 56.408 56.287 -0.034 0.000 1.113 68 K CB 0.781 33.263 32.500 -0.030 0.000 0.850 68 K HN 0.125 nan 8.250 nan 0.000 0.503 69 G N 2.558 111.333 108.800 -0.042 0.000 2.549 69 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.404 69 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.404 69 G C -3.108 171.762 174.900 -0.050 0.000 1.292 69 G CA -1.184 43.892 45.100 -0.039 0.000 0.935 69 G HN -0.081 nan 8.290 nan 0.000 0.512 70 P HA 0.481 nan 4.420 nan 0.000 0.272 70 P C -0.396 176.883 177.300 -0.035 0.000 1.223 70 P CA -0.117 62.953 63.100 -0.049 0.000 0.784 70 P CB 1.520 33.205 31.700 -0.025 0.000 0.923 71 V N 4.263 124.150 119.914 -0.044 0.000 2.487 71 V HA 0.285 4.405 4.120 -0.000 0.000 0.298 71 V C 0.754 176.926 176.094 0.130 0.000 1.028 71 V CA -0.832 61.472 62.300 0.007 0.000 0.860 71 V CB 1.405 33.209 31.823 -0.033 0.000 0.991 71 V HN 0.404 nan 8.190 nan 0.000 0.427 72 I N 3.933 124.573 120.570 0.117 0.000 2.692 72 I HA 0.126 4.296 4.170 -0.000 0.000 0.284 72 I C 0.834 177.057 176.117 0.177 0.000 1.159 72 I CA -0.071 61.309 61.300 0.134 0.000 1.423 72 I CB 0.459 38.485 38.000 0.043 0.000 1.380 72 I HN 0.634 nan 8.210 nan 0.000 0.580 73 Q N 4.831 124.684 119.800 0.089 0.000 2.421 73 Q HA 0.110 4.450 4.340 -0.000 0.000 0.255 73 Q C 0.515 176.380 176.000 -0.226 0.000 1.013 73 Q CA 0.115 55.804 55.803 -0.190 0.000 0.895 73 Q CB 1.008 29.504 28.738 -0.405 0.000 1.271 73 Q HN 0.650 nan 8.270 nan 0.000 0.460 74 M N 0.431 119.799 119.600 -0.387 0.000 2.357 74 M HA 0.046 4.526 4.480 -0.000 0.000 0.266 74 M C -0.448 175.329 176.300 -0.873 0.000 1.095 74 M CA 1.123 56.013 55.300 -0.682 0.000 1.156 74 M CB 0.529 32.534 32.600 -0.992 0.000 1.365 74 M HN 0.517 nan 8.290 nan 0.000 0.447 75 Y N -1.059 119.131 120.300 -0.184 0.000 2.545 75 Y HA 0.525 5.075 4.550 -0.000 0.000 0.348 75 Y C -0.510 175.344 175.900 -0.077 0.000 1.002 75 Y CA -1.351 56.700 58.100 -0.081 0.000 1.039 75 Y CB 1.665 40.130 38.460 0.007 0.000 1.271 75 Y HN -0.243 nan 8.280 nan 0.000 0.467 76 T N 2.005 116.651 114.554 0.153 0.000 3.172 76 T HA 0.290 4.640 4.350 -0.000 0.000 0.320 76 T C -1.508 173.236 174.700 0.074 0.000 1.085 76 T CA -0.982 61.181 62.100 0.105 0.000 1.052 76 T CB 1.145 70.059 68.868 0.077 0.000 1.107 76 T HN 0.566 nan 8.240 nan 0.000 0.458 77 N N 2.951 121.670 118.700 0.033 0.000 2.707 77 N HA 0.177 4.917 4.740 -0.000 0.000 0.249 77 N C 1.008 176.409 175.510 -0.181 0.000 1.299 77 N CA -0.259 52.763 53.050 -0.048 0.000 0.769 77 N CB 1.034 39.527 38.487 0.009 0.000 1.236 77 N HN 0.321 nan 8.380 nan 0.000 0.524 78 V N 1.315 120.995 119.914 -0.391 0.000 2.317 78 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 78 V C 1.751 177.667 176.094 -0.297 0.000 1.065 78 V CA 1.833 63.759 62.300 -0.624 0.000 1.049 78 V CB -0.156 31.303 31.823 -0.606 0.000 0.651 78 V HN 0.547 nan 8.190 nan 0.000 0.450 79 D N -0.572 119.715 120.400 -0.189 0.000 2.117 79 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 79 D C 2.280 178.522 176.300 -0.096 0.000 0.982 79 D CA 1.264 55.191 54.000 -0.121 0.000 0.828 79 D CB -0.102 40.642 40.800 -0.094 0.000 0.967 79 D HN 0.542 nan 8.370 nan 0.000 0.464 80 Q N 0.011 119.758 119.800 -0.088 0.000 2.451 80 Q HA -0.041 4.299 4.340 -0.000 0.000 0.206 80 Q C -0.227 175.742 176.000 -0.052 0.000 0.947 80 Q CA 0.143 55.902 55.803 -0.073 0.000 0.937 80 Q CB 0.443 29.137 28.738 -0.073 0.000 1.025 80 Q HN 0.055 nan 8.270 nan 0.000 0.511 81 D N -0.394 119.979 120.400 -0.044 0.000 2.873 81 D HA -0.154 4.486 4.640 -0.000 0.000 0.228 81 D C -1.373 174.984 176.300 0.095 0.000 1.122 81 D CA 0.556 54.572 54.000 0.027 0.000 0.758 81 D CB -1.075 39.732 40.800 0.012 0.000 1.094 81 D HN 0.183 nan 8.370 nan 0.000 0.434 82 L N -0.787 120.497 121.223 0.102 0.000 2.323 82 L HA 0.845 5.185 4.340 -0.000 0.000 0.265 82 L C 0.239 177.250 176.870 0.235 0.000 1.012 82 L CA -1.145 53.806 54.840 0.184 0.000 0.820 82 L CB 2.221 44.377 42.059 0.163 0.000 1.334 82 L HN 0.018 nan 8.230 nan 0.000 0.427 83 V N -1.456 118.596 119.914 0.231 0.000 3.048 83 V HA 1.018 5.138 4.120 -0.000 0.000 0.303 83 V C -0.804 175.199 176.094 -0.152 0.000 1.214 83 V CA -0.293 61.992 62.300 -0.024 0.000 0.984 83 V CB 1.716 33.374 31.823 -0.275 0.000 1.054 83 V HN 0.816 nan 8.190 nan 0.000 0.430 84 G N 2.445 110.971 108.800 -0.456 0.000 2.706 84 G HA2 0.709 4.669 3.960 -0.000 0.000 0.297 84 G HA3 0.709 4.669 3.960 -0.000 0.000 0.297 84 G C -1.728 172.845 174.900 -0.545 0.000 1.403 84 G CA -0.609 44.096 45.100 -0.658 0.000 0.954 84 G HN 0.799 nan 8.290 nan 0.000 0.500 85 W N 0.026 121.175 121.300 -0.253 0.000 2.975 85 W HA 0.433 5.093 4.660 -0.000 0.000 0.342 85 W C -2.447 173.957 176.519 -0.191 0.000 1.168 85 W CA -1.890 55.343 57.345 -0.186 0.000 1.141 85 W CB 1.883 31.277 29.460 -0.110 0.000 1.445 85 W HN 0.276 nan 8.180 nan 0.000 0.560 86 P HA 0.079 nan 4.420 nan 0.000 0.268 86 P C -0.242 177.079 177.300 0.035 0.000 1.205 86 P CA 0.332 63.445 63.100 0.022 0.000 0.771 86 P CB 0.421 32.125 31.700 0.007 0.000 0.858 87 A N 5.433 128.265 122.820 0.021 0.000 2.511 87 A HA 0.293 4.613 4.320 -0.000 0.000 0.242 87 A C -1.949 175.634 177.584 -0.002 0.000 1.069 87 A CA -0.821 51.229 52.037 0.021 0.000 0.763 87 A CB -1.285 17.734 19.000 0.032 0.000 1.001 87 A HN 0.427 nan 8.150 nan 0.000 0.498 88 P HA 0.157 nan 4.420 nan 0.000 0.267 88 P C -0.471 176.813 177.300 -0.027 0.000 1.200 88 P CA 0.031 63.104 63.100 -0.045 0.000 0.772 88 P CB 0.372 32.032 31.700 -0.068 0.000 0.855 89 Q N 1.189 120.972 119.800 -0.028 0.000 2.286 89 Q HA 0.410 4.750 4.340 -0.000 0.000 0.267 89 Q C 1.263 177.252 176.000 -0.019 0.000 1.028 89 Q CA 1.791 57.583 55.803 -0.018 0.000 0.901 89 Q CB -0.211 28.516 28.738 -0.018 0.000 1.183 89 Q HN 0.738 nan 8.270 nan 0.000 0.392 90 G N 1.454 110.248 108.800 -0.011 0.000 2.481 90 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.200 90 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.200 90 G C 0.155 175.050 174.900 -0.009 0.000 1.012 90 G CA -0.020 45.074 45.100 -0.011 0.000 0.676 90 G HN 0.834 nan 8.290 nan 0.000 0.488 91 S N 0.457 116.151 115.700 -0.010 0.000 2.589 91 S HA 0.699 5.169 4.470 -0.000 0.000 0.265 91 S C 0.153 174.755 174.600 0.004 0.000 1.342 91 S CA 0.024 58.220 58.200 -0.007 0.000 1.005 91 S CB 1.712 64.911 63.200 -0.002 0.000 0.909 91 S HN 0.588 nan 8.310 nan 0.000 0.555 92 R N 0.428 120.930 120.500 0.004 0.000 2.599 92 R HA 0.521 4.861 4.340 -0.000 0.000 0.295 92 R C -0.787 175.527 176.300 0.023 0.000 0.963 92 R CA -0.416 55.690 56.100 0.010 0.000 0.883 92 R CB 2.087 32.386 30.300 -0.002 0.000 1.171 92 R HN 0.706 nan 8.270 nan 0.000 0.450 93 S N 2.579 118.302 115.700 0.038 0.000 2.617 93 S HA 0.470 4.940 4.470 -0.000 0.000 0.283 93 S C -0.030 174.602 174.600 0.054 0.000 1.189 93 S CA -0.686 57.551 58.200 0.061 0.000 1.036 93 S CB 0.991 64.241 63.200 0.084 0.000 1.014 93 S HN 0.328 nan 8.310 nan 0.000 0.522 94 L N 1.935 123.198 121.223 0.067 0.000 2.416 94 L HA 0.529 4.869 4.340 -0.000 0.000 0.262 94 L C 0.546 177.477 176.870 0.100 0.000 1.093 94 L CA -0.613 54.257 54.840 0.050 0.000 0.801 94 L CB 1.231 43.315 42.059 0.041 0.000 1.191 94 L HN 0.679 nan 8.230 nan 0.000 0.459 95 T N -1.070 113.571 114.554 0.145 0.000 2.856 95 T HA 0.515 4.865 4.350 -0.000 0.000 0.283 95 T C -2.653 172.185 174.700 0.230 0.000 1.008 95 T CA -2.337 59.882 62.100 0.199 0.000 0.997 95 T CB 1.665 70.674 68.868 0.234 0.000 0.992 95 T HN 0.187 nan 8.240 nan 0.000 0.454 96 P HA 0.108 nan 4.420 nan 0.000 0.267 96 P C -0.007 177.331 177.300 0.063 0.000 1.201 96 P CA -0.565 62.582 63.100 0.078 0.000 0.775 96 P CB 0.289 32.006 31.700 0.028 0.000 0.854 97 C N 2.925 122.260 119.300 0.059 0.000 2.585 97 C HA 0.309 4.769 4.460 -0.000 0.000 0.406 97 C C 0.686 175.647 174.990 -0.049 0.000 1.312 97 C CA 0.364 59.396 59.018 0.023 0.000 1.924 97 C CB -1.345 26.430 27.740 0.057 0.000 2.578 97 C HN 0.673 nan 8.230 nan 0.000 0.580 98 T N 2.044 116.527 114.554 -0.119 0.000 3.444 98 T HA 0.348 4.698 4.350 -0.000 0.000 0.265 98 T C 0.219 174.879 174.700 -0.068 0.000 1.537 98 T CA -0.151 61.893 62.100 -0.093 0.000 1.530 98 T CB -0.512 68.281 68.868 -0.124 0.000 0.958 98 T HN 1.097 nan 8.240 nan 0.000 0.684 99 C N -2.068 117.212 119.300 -0.034 0.000 4.202 99 C HA 0.655 5.115 4.460 -0.000 0.000 0.333 99 C C 1.783 176.772 174.990 -0.001 0.000 2.116 99 C CA -0.200 58.808 59.018 -0.016 0.000 1.592 99 C CB -0.783 26.953 27.740 -0.007 0.000 2.912 99 C HN 1.062 nan 8.230 nan 0.000 0.558 100 G N 2.654 111.455 108.800 0.001 0.000 2.337 100 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.290 100 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.290 100 G C 0.058 174.964 174.900 0.011 0.000 1.003 100 G CA 0.785 45.889 45.100 0.008 0.000 0.825 100 G HN 1.030 nan 8.290 nan 0.000 0.509 101 S N -0.408 115.300 115.700 0.012 0.000 2.549 101 S HA 0.361 4.831 4.470 -0.000 0.000 0.286 101 S C 1.312 175.909 174.600 -0.006 0.000 1.314 101 S CA 0.309 58.515 58.200 0.010 0.000 1.062 101 S CB 1.535 64.749 63.200 0.023 0.000 0.865 101 S HN 0.358 nan 8.310 nan 0.000 0.498 102 S N 1.020 116.713 115.700 -0.012 0.000 2.557 102 S HA 0.114 4.584 4.470 -0.000 0.000 0.223 102 S C -0.438 174.122 174.600 -0.068 0.000 0.969 102 S CA -0.200 57.987 58.200 -0.022 0.000 0.927 102 S CB -0.026 63.170 63.200 -0.006 0.000 0.806 102 S HN 0.655 nan 8.310 nan 0.000 0.489 103 D N 1.831 122.174 120.400 -0.094 0.000 2.473 103 D HA 0.388 5.028 4.640 -0.000 0.000 0.226 103 D C -0.494 175.579 176.300 -0.378 0.000 1.089 103 D CA -0.105 53.776 54.000 -0.199 0.000 0.883 103 D CB 0.749 41.487 40.800 -0.103 0.000 1.029 103 D HN 0.173 nan 8.370 nan 0.000 0.517 104 L N 1.637 122.578 121.223 -0.470 0.000 2.387 104 L HA 0.556 4.896 4.340 -0.000 0.000 0.266 104 L C -0.760 175.575 176.870 -0.892 0.000 1.059 104 L CA -1.041 53.490 54.840 -0.514 0.000 0.801 104 L CB 0.758 42.605 42.059 -0.352 0.000 1.223 104 L HN 0.272 nan 8.230 nan 0.000 0.456 105 Y N 1.180 121.427 120.300 -0.088 0.000 2.331 105 Y HA 0.397 4.947 4.550 -0.000 0.000 0.326 105 Y C -0.532 175.313 175.900 -0.091 0.000 1.020 105 Y CA -0.712 57.345 58.100 -0.071 0.000 1.136 105 Y CB 1.795 40.227 38.460 -0.048 0.000 1.157 105 Y HN 0.245 nan 8.280 nan 0.000 0.444 106 L N 4.637 125.856 121.223 -0.007 0.000 2.276 106 L HA 0.658 4.998 4.340 -0.000 0.000 0.286 106 L C -0.962 175.903 176.870 -0.008 0.000 1.061 106 L CA -0.507 54.295 54.840 -0.063 0.000 0.807 106 L CB 0.896 42.851 42.059 -0.173 0.000 1.177 106 L HN 0.408 nan 8.230 nan 0.000 0.429 107 V N 4.883 124.792 119.914 -0.008 0.000 2.350 107 V HA 0.409 4.529 4.120 -0.000 0.000 0.276 107 V C 0.655 176.739 176.094 -0.016 0.000 1.028 107 V CA -0.219 62.086 62.300 0.008 0.000 0.860 107 V CB 0.975 32.802 31.823 0.006 0.000 0.990 107 V HN 0.960 nan 8.190 nan 0.000 0.453 108 T N 2.337 116.883 114.554 -0.012 0.000 2.847 108 T HA 0.312 4.662 4.350 -0.000 0.000 0.279 108 T C 1.216 175.846 174.700 -0.117 0.000 0.984 108 T CA -0.479 61.572 62.100 -0.082 0.000 0.988 108 T CB 0.833 69.629 68.868 -0.121 0.000 1.040 108 T HN 0.730 nan 8.240 nan 0.000 0.528 109 R N -0.198 120.143 120.500 -0.264 0.000 2.293 109 R HA -0.049 4.291 4.340 -0.000 0.000 0.219 109 R C 1.119 177.187 176.300 -0.387 0.000 1.091 109 R CA 1.191 57.094 56.100 -0.328 0.000 1.004 109 R CB -0.641 29.428 30.300 -0.385 0.000 0.865 109 R HN 0.711 nan 8.270 nan 0.000 0.469 110 H N 0.304 119.370 119.070 -0.007 0.000 2.529 110 H HA 0.353 4.909 4.556 -0.000 0.000 0.277 110 H C 0.730 176.097 175.328 0.064 0.000 1.004 110 H CA 0.309 56.382 56.048 0.043 0.000 1.167 110 H CB 0.855 30.670 29.762 0.087 0.000 1.445 110 H HN 0.392 nan 8.280 nan 0.000 0.554 111 A N 1.246 124.121 122.820 0.091 0.000 2.996 111 A HA -0.174 4.146 4.320 -0.000 0.000 0.257 111 A C -0.667 176.982 177.584 0.109 0.000 1.394 111 A CA 0.693 52.777 52.037 0.078 0.000 0.820 111 A CB -1.848 17.205 19.000 0.089 0.000 1.054 111 A HN 0.334 nan 8.150 nan 0.000 0.619 112 D N -0.333 120.158 120.400 0.152 0.000 2.185 112 D HA 0.513 5.153 4.640 -0.000 0.000 0.247 112 D C 0.178 176.552 176.300 0.122 0.000 1.027 112 D CA 0.499 54.595 54.000 0.160 0.000 0.861 112 D CB 2.027 42.991 40.800 0.273 0.000 1.202 112 D HN 0.955 nan 8.370 nan 0.000 0.453 113 V N 1.868 121.836 119.914 0.089 0.000 2.357 113 V HA 0.557 4.677 4.120 -0.000 0.000 0.284 113 V C -0.298 175.867 176.094 0.118 0.000 1.018 113 V CA -0.720 61.633 62.300 0.089 0.000 0.841 113 V CB 0.717 32.569 31.823 0.048 0.000 0.991 113 V HN 0.493 nan 8.190 nan 0.000 0.437 114 I N 4.843 125.486 120.570 0.122 0.000 2.404 114 I HA 0.727 4.897 4.170 -0.000 0.000 0.293 114 I C -2.519 173.657 176.117 0.099 0.000 0.992 114 I CA -2.588 58.773 61.300 0.103 0.000 1.149 114 I CB 2.298 40.341 38.000 0.072 0.000 1.315 114 I HN 0.401 nan 8.210 nan 0.000 0.446 115 P HA 0.107 nan 4.420 nan 0.000 0.268 115 P C -0.723 176.508 177.300 -0.116 0.000 1.204 115 P CA 0.016 63.096 63.100 -0.034 0.000 0.768 115 P CB 1.679 33.412 31.700 0.055 0.000 0.842 116 V N 4.133 123.908 119.914 -0.231 0.000 2.686 116 V HA 0.345 4.465 4.120 -0.000 0.000 0.306 116 V C 0.165 176.158 176.094 -0.168 0.000 1.065 116 V CA -0.764 61.443 62.300 -0.155 0.000 0.894 116 V CB 2.129 33.862 31.823 -0.150 0.000 1.004 116 V HN 0.434 nan 8.190 nan 0.000 0.424 117 R N 3.232 123.680 120.500 -0.086 0.000 2.207 117 R HA 0.445 4.785 4.340 -0.000 0.000 0.334 117 R C -0.108 176.184 176.300 -0.014 0.000 1.013 117 R CA -0.668 55.394 56.100 -0.064 0.000 0.858 117 R CB 0.354 30.632 30.300 -0.037 0.000 1.094 117 R HN 0.733 nan 8.270 nan 0.000 0.457 118 R N 2.813 123.308 120.500 -0.009 0.000 2.502 118 R HA 0.038 4.378 4.340 -0.000 0.000 0.292 118 R C -0.175 176.157 176.300 0.054 0.000 0.998 118 R CA 0.916 57.055 56.100 0.065 0.000 1.056 118 R CB 0.414 30.755 30.300 0.068 0.000 0.939 118 R HN 0.665 nan 8.270 nan 0.000 0.411 119 R N 3.154 123.697 120.500 0.071 0.000 2.616 119 R HA 0.225 4.565 4.340 -0.000 0.000 0.427 119 R C -0.298 176.014 176.300 0.020 0.000 1.030 119 R CA 0.273 56.395 56.100 0.036 0.000 1.133 119 R CB 1.536 31.854 30.300 0.029 0.000 1.444 119 R HN 0.879 nan 8.270 nan 0.000 0.578 120 G N 1.197 110.010 108.800 0.022 0.000 3.669 120 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.230 120 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.230 120 G C -0.134 174.726 174.900 -0.066 0.000 2.671 120 G CA -0.017 45.071 45.100 -0.021 0.000 0.975 120 G HN 0.194 nan 8.290 nan 0.000 0.448 121 D N -0.244 120.139 120.400 -0.028 0.000 3.475 121 D HA -0.307 4.333 4.640 -0.000 0.000 0.191 121 D C 1.777 177.897 176.300 -0.300 0.000 1.523 121 D CA 3.927 57.885 54.000 -0.069 0.000 2.228 121 D CB -1.170 39.579 40.800 -0.084 0.000 1.310 121 D HN 1.279 nan 8.370 nan 0.000 0.413 122 S N -1.597 113.791 115.700 -0.520 0.000 2.937 122 S HA 0.457 4.927 4.470 -0.000 0.000 0.252 122 S C 0.251 174.301 174.600 -0.916 0.000 1.022 122 S CA -0.725 56.816 58.200 -1.099 0.000 1.079 122 S CB 0.965 63.808 63.200 -0.596 0.000 1.035 122 S HN 0.283 nan 8.310 nan 0.000 0.594 123 R N 0.406 120.663 120.500 -0.404 0.000 2.771 123 R HA 0.813 5.153 4.340 -0.000 0.000 0.274 123 R C -0.619 175.814 176.300 0.223 0.000 0.987 123 R CA -0.169 55.914 56.100 -0.028 0.000 0.908 123 R CB 1.896 32.177 30.300 -0.033 0.000 1.213 123 R HN 0.381 nan 8.270 nan 0.000 0.468 124 G N 0.050 108.991 108.800 0.236 0.000 2.742 124 G HA2 0.371 4.331 3.960 -0.000 0.000 0.296 124 G HA3 0.371 4.331 3.960 -0.000 0.000 0.296 124 G C -1.285 173.674 174.900 0.098 0.000 1.436 124 G CA -0.470 44.734 45.100 0.173 0.000 0.928 124 G HN 0.481 nan 8.290 nan 0.000 0.520 125 S N 0.889 116.618 115.700 0.048 0.000 2.489 125 S HA 0.645 5.115 4.470 -0.000 0.000 0.291 125 S C 0.050 174.655 174.600 0.008 0.000 1.151 125 S CA -0.795 57.423 58.200 0.031 0.000 1.082 125 S CB 1.575 64.787 63.200 0.021 0.000 1.019 125 S HN 0.586 nan 8.310 nan 0.000 0.492 126 L N 3.361 124.592 121.223 0.012 0.000 2.433 126 L HA 0.110 4.450 4.340 -0.000 0.000 0.275 126 L C 0.768 177.635 176.870 -0.005 0.000 1.128 126 L CA -0.586 54.253 54.840 -0.002 0.000 0.875 126 L CB 0.187 42.252 42.059 0.009 0.000 1.171 126 L HN 0.704 nan 8.230 nan 0.000 0.463 127 L N 2.307 123.521 121.223 -0.014 0.000 2.275 127 L HA -0.079 4.261 4.340 -0.000 0.000 0.215 127 L C 0.810 177.676 176.870 -0.006 0.000 1.119 127 L CA 1.304 56.139 54.840 -0.010 0.000 0.790 127 L CB -0.237 41.816 42.059 -0.010 0.000 0.919 127 L HN 0.524 nan 8.230 nan 0.000 0.443 128 S N -0.717 114.978 115.700 -0.009 0.000 2.539 128 S HA 0.387 4.857 4.470 -0.000 0.000 0.235 128 S C -2.402 172.188 174.600 -0.018 0.000 1.326 128 S CA -1.113 57.077 58.200 -0.017 0.000 1.183 128 S CB 1.141 64.325 63.200 -0.027 0.000 1.073 128 S HN -0.123 nan 8.310 nan 0.000 0.480 129 P HA 0.091 nan 4.420 nan 0.000 0.264 129 P C -0.298 176.998 177.300 -0.007 0.000 1.179 129 P CA 0.102 63.205 63.100 0.005 0.000 0.763 129 P CB 0.495 32.200 31.700 0.008 0.000 0.806 130 R N 3.376 123.887 120.500 0.019 0.000 2.807 130 R HA 0.514 4.854 4.340 -0.000 0.000 0.276 130 R C -2.661 173.684 176.300 0.075 0.000 0.979 130 R CA -2.329 53.780 56.100 0.014 0.000 0.928 130 R CB 0.941 31.264 30.300 0.037 0.000 1.191 130 R HN 0.291 nan 8.270 nan 0.000 0.471 131 P HA 0.057 nan 4.420 nan 0.000 0.271 131 P C 0.984 178.373 177.300 0.149 0.000 1.218 131 P CA -0.440 62.718 63.100 0.096 0.000 0.780 131 P CB 0.857 32.605 31.700 0.079 0.000 0.901 132 I N 2.348 122.990 120.570 0.121 0.000 2.248 132 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 132 I C 2.197 178.399 176.117 0.141 0.000 1.107 132 I CA 2.299 63.678 61.300 0.130 0.000 1.373 132 I CB -1.152 36.907 38.000 0.098 0.000 1.055 132 I HN 0.401 nan 8.210 nan 0.000 0.418 133 S N -0.218 115.560 115.700 0.130 0.000 2.440 133 S HA -0.277 4.193 4.470 -0.000 0.000 0.238 133 S C 2.055 176.746 174.600 0.151 0.000 1.010 133 S CA 1.052 59.327 58.200 0.125 0.000 0.972 133 S CB -1.043 62.221 63.200 0.107 0.000 0.774 133 S HN 0.562 nan 8.310 nan 0.000 0.501 134 Y N 1.817 122.168 120.300 0.085 0.000 2.314 134 Y HA 0.176 4.726 4.550 -0.000 0.000 0.293 134 Y C 1.824 177.818 175.900 0.158 0.000 1.129 134 Y CA 0.782 58.939 58.100 0.095 0.000 1.201 134 Y CB -0.160 38.324 38.460 0.040 0.000 0.999 134 Y HN 0.180 nan 8.280 nan 0.000 0.541 135 L N 0.583 121.800 121.223 -0.011 0.000 2.446 135 L HA 0.041 4.381 4.340 -0.000 0.000 0.219 135 L C 0.674 177.624 176.870 0.133 0.000 1.116 135 L CA 0.755 55.591 54.840 -0.006 0.000 0.844 135 L CB -1.187 40.966 42.059 0.156 0.000 0.970 135 L HN 0.057 nan 8.230 nan 0.000 0.457 136 K N 0.266 120.736 120.400 0.117 0.000 2.489 136 K HA 0.225 4.545 4.320 -0.000 0.000 0.278 136 K C 1.188 177.851 176.600 0.104 0.000 1.000 136 K CA 0.799 57.161 56.287 0.125 0.000 1.012 136 K CB 0.202 32.767 32.500 0.108 0.000 0.903 136 K HN 0.295 nan 8.250 nan 0.000 0.485 137 G N 1.504 110.383 108.800 0.131 0.000 2.195 137 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 137 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 137 G C 0.687 175.661 174.900 0.124 0.000 0.984 137 G CA 0.366 45.540 45.100 0.123 0.000 0.633 137 G HN 0.543 nan 8.290 nan 0.000 0.525 138 S N 0.527 116.333 115.700 0.177 0.000 2.577 138 S HA 0.394 4.864 4.470 -0.000 0.000 0.219 138 S C 1.112 175.971 174.600 0.431 0.000 0.962 138 S CA 0.466 58.807 58.200 0.234 0.000 0.921 138 S CB 0.433 63.708 63.200 0.124 0.000 0.789 138 S HN 0.550 nan 8.310 nan 0.000 0.497 139 S N 1.196 117.070 115.700 0.291 0.000 2.549 139 S HA 0.416 4.886 4.470 -0.000 0.000 0.286 139 S C 1.402 176.149 174.600 0.245 0.000 1.314 139 S CA 0.578 58.841 58.200 0.105 0.000 1.062 139 S CB 0.731 63.899 63.200 -0.053 0.000 0.865 139 S HN 0.688 nan 8.310 nan 0.000 0.498 140 G N 2.241 111.172 108.800 0.217 0.000 2.194 140 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.236 140 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.236 140 G C 0.393 175.437 174.900 0.241 0.000 0.987 140 G CA -0.237 45.020 45.100 0.263 0.000 0.635 140 G HN 1.100 nan 8.290 nan 0.000 0.520 141 G N 0.690 109.639 108.800 0.248 0.000 2.572 141 G HA2 0.616 4.576 3.960 -0.000 0.000 0.261 141 G HA3 0.616 4.576 3.960 -0.000 0.000 0.261 141 G C -2.006 172.985 174.900 0.152 0.000 1.197 141 G CA -0.318 44.888 45.100 0.177 0.000 0.870 141 G HN 0.333 nan 8.290 nan 0.000 0.548 142 P HA 0.326 nan 4.420 nan 0.000 0.287 142 P C -0.941 176.355 177.300 -0.008 0.000 1.270 142 P CA -0.588 62.539 63.100 0.046 0.000 0.844 142 P CB 1.998 33.719 31.700 0.035 0.000 1.068 143 L N 3.254 124.433 121.223 -0.074 0.000 2.294 143 L HA 0.370 4.710 4.340 -0.000 0.000 0.283 143 L C -0.053 176.746 176.870 -0.119 0.000 1.015 143 L CA -0.739 53.993 54.840 -0.180 0.000 0.831 143 L CB 0.968 42.750 42.059 -0.461 0.000 1.217 143 L HN 0.314 nan 8.230 nan 0.000 0.420 144 L N 3.421 124.622 121.223 -0.036 0.000 2.344 144 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 144 L C 0.366 177.284 176.870 0.081 0.000 1.035 144 L CA -0.321 54.540 54.840 0.035 0.000 0.807 144 L CB 1.620 43.724 42.059 0.074 0.000 1.237 144 L HN 0.715 nan 8.230 nan 0.000 0.442 145 C N 1.669 121.029 119.300 0.101 0.000 2.382 145 C HA 0.517 4.977 4.460 -0.000 0.000 0.363 145 C C -0.918 174.206 174.990 0.223 0.000 1.213 145 C CA -1.518 57.576 59.018 0.126 0.000 2.363 145 C CB 1.166 28.969 27.740 0.104 0.000 2.397 145 C HN 0.797 nan 8.230 nan 0.000 0.573 146 P HA -0.154 nan 4.420 nan 0.000 0.220 146 P C 1.021 178.375 177.300 0.091 0.000 1.142 146 P CA 2.676 65.910 63.100 0.224 0.000 0.801 146 P CB -0.172 31.660 31.700 0.220 0.000 0.764 147 A N -1.031 121.864 122.820 0.124 0.000 2.308 147 A HA 0.499 4.819 4.320 -0.000 0.000 0.217 147 A C 1.510 179.096 177.584 0.002 0.000 1.216 147 A CA 0.506 52.614 52.037 0.119 0.000 0.864 147 A CB -0.815 18.335 19.000 0.250 0.000 0.902 147 A HN 0.242 nan 8.150 nan 0.000 0.499 148 G N -0.216 108.566 108.800 -0.030 0.000 2.182 148 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.248 148 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.248 148 G C -0.179 174.531 174.900 -0.315 0.000 1.042 148 G CA 0.203 45.210 45.100 -0.155 0.000 0.775 148 G HN 0.675 nan 8.290 nan 0.000 0.501 149 H N -0.202 118.883 119.070 0.024 0.000 2.492 149 H HA 0.628 5.184 4.556 -0.000 0.000 0.345 149 H C 0.669 176.002 175.328 0.010 0.000 1.136 149 H CA -0.021 56.038 56.048 0.018 0.000 1.202 149 H CB 1.839 31.611 29.762 0.017 0.000 1.524 149 H HN 0.534 nan 8.280 nan 0.000 0.506 150 A N 2.712 125.596 122.820 0.106 0.000 2.524 150 A HA 0.192 4.512 4.320 -0.000 0.000 0.250 150 A C 0.906 178.510 177.584 0.034 0.000 1.078 150 A CA -0.176 51.891 52.037 0.049 0.000 0.761 150 A CB 0.110 19.137 19.000 0.046 0.000 1.012 150 A HN 0.556 nan 8.150 nan 0.000 0.500 151 V N 2.553 122.457 119.914 -0.017 0.000 3.048 151 V HA 0.410 4.530 4.120 -0.000 0.000 0.241 151 V C 1.267 177.355 176.094 -0.011 0.000 1.129 151 V CA 1.365 63.646 62.300 -0.031 0.000 1.128 151 V CB 0.051 31.810 31.823 -0.106 0.000 0.849 151 V HN 1.209 nan 8.190 nan 0.000 0.475 152 G N -0.577 108.177 108.800 -0.077 0.000 2.559 152 G HA2 0.559 4.519 3.960 -0.000 0.000 0.291 152 G HA3 0.559 4.519 3.960 -0.000 0.000 0.291 152 G C -2.484 172.442 174.900 0.045 0.000 1.424 152 G CA -0.504 44.639 45.100 0.072 0.000 0.786 152 G HN -0.094 nan 8.290 nan 0.000 0.485 153 L N 0.767 122.080 121.223 0.151 0.000 2.313 153 L HA 0.547 4.887 4.340 -0.000 0.000 0.283 153 L C -0.191 176.836 176.870 0.261 0.000 1.013 153 L CA -1.027 53.908 54.840 0.158 0.000 0.816 153 L CB 1.237 43.364 42.059 0.114 0.000 1.236 153 L HN 0.521 nan 8.230 nan 0.000 0.419 154 F N 3.967 123.974 119.950 0.095 0.000 2.612 154 F HA 0.049 4.576 4.527 -0.000 0.000 0.389 154 F C 1.234 177.093 175.800 0.098 0.000 1.055 154 F CA 0.773 58.838 58.000 0.108 0.000 1.232 154 F CB 0.331 39.369 39.000 0.064 0.000 1.044 154 F HN 0.673 nan 8.300 nan 0.000 0.560 155 R N 3.566 123.860 120.500 -0.344 0.000 2.197 155 R HA 0.596 4.936 4.340 -0.000 0.000 0.188 155 R C -0.722 175.175 176.300 -0.673 0.000 1.015 155 R CA 0.599 56.442 56.100 -0.430 0.000 1.132 155 R CB 0.378 30.580 30.300 -0.164 0.000 1.134 155 R HN 0.676 nan 8.270 nan 0.000 0.560 156 A N 0.359 122.859 122.820 -0.533 0.000 2.539 156 A HA 0.764 5.084 4.320 -0.000 0.000 0.296 156 A C -1.588 175.981 177.584 -0.025 0.000 1.073 156 A CA -0.521 51.309 52.037 -0.344 0.000 0.700 156 A CB 1.743 20.631 19.000 -0.187 0.000 1.296 156 A HN 0.325 nan 8.150 nan 0.000 0.405 157 A N 0.506 123.366 122.820 0.067 0.000 2.290 157 A HA 0.609 4.929 4.320 -0.000 0.000 0.310 157 A C -0.517 177.133 177.584 0.111 0.000 1.202 157 A CA -0.385 51.784 52.037 0.220 0.000 0.837 157 A CB 0.610 19.759 19.000 0.247 0.000 1.139 157 A HN 1.288 nan 8.150 nan 0.000 0.509 158 V N 3.409 123.391 119.914 0.114 0.000 2.258 158 V HA 0.233 4.353 4.120 -0.000 0.000 0.258 158 V C 0.221 176.354 176.094 0.064 0.000 1.121 158 V CA -0.421 61.919 62.300 0.068 0.000 0.942 158 V CB -0.936 30.923 31.823 0.060 0.000 1.170 158 V HN 1.039 nan 8.190 nan 0.000 0.487 159 C N 2.188 121.522 119.300 0.057 0.000 2.595 159 C HA 1.050 5.510 4.460 -0.000 0.000 0.338 159 C C 0.265 175.277 174.990 0.037 0.000 1.219 159 C CA -0.491 58.558 59.018 0.053 0.000 1.811 159 C CB 1.468 29.246 27.740 0.063 0.000 2.313 159 C HN 0.755 nan 8.230 nan 0.000 0.499 160 T N -1.546 113.029 114.554 0.034 0.000 3.041 160 T HA 0.628 4.978 4.350 -0.000 0.000 0.321 160 T C -0.217 174.499 174.700 0.026 0.000 1.184 160 T CA -0.501 61.614 62.100 0.026 0.000 1.050 160 T CB 1.306 70.187 68.868 0.021 0.000 1.159 160 T HN 1.168 nan 8.240 nan 0.000 0.469 161 R N 0.847 121.361 120.500 0.023 0.000 3.953 161 R HA -0.156 4.184 4.340 -0.000 0.000 0.340 161 R C 1.366 177.682 176.300 0.027 0.000 1.195 161 R CA 2.345 58.459 56.100 0.022 0.000 0.929 161 R CB -1.815 28.497 30.300 0.019 0.000 1.402 161 R HN 2.388 nan 8.270 nan 0.000 0.540 162 G N -2.258 106.562 108.800 0.033 0.000 2.157 162 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.239 162 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.239 162 G C -0.008 174.921 174.900 0.049 0.000 0.982 162 G CA 0.317 45.442 45.100 0.041 0.000 0.650 162 G HN 1.197 nan 8.290 nan 0.000 0.527 163 V N -2.308 117.633 119.914 0.045 0.000 2.604 163 V HA 0.946 5.066 4.120 -0.000 0.000 0.305 163 V C 0.279 176.407 176.094 0.056 0.000 1.043 163 V CA -0.673 61.656 62.300 0.049 0.000 0.888 163 V CB 1.679 33.523 31.823 0.034 0.000 0.995 163 V HN 1.685 nan 8.190 nan 0.000 0.429 164 A N 4.179 127.041 122.820 0.071 0.000 2.276 164 A HA 0.648 4.968 4.320 -0.000 0.000 0.300 164 A C 0.842 178.462 177.584 0.061 0.000 1.235 164 A CA -0.629 51.456 52.037 0.080 0.000 0.867 164 A CB 0.601 19.669 19.000 0.112 0.000 1.137 164 A HN 0.892 nan 8.150 nan 0.000 0.527 165 K N 1.394 121.826 120.400 0.054 0.000 2.276 165 K HA 0.328 4.648 4.320 -0.000 0.000 0.198 165 K C 0.726 177.353 176.600 0.046 0.000 1.052 165 K CA 1.279 57.590 56.287 0.040 0.000 0.984 165 K CB 0.234 32.753 32.500 0.032 0.000 0.836 165 K HN 0.756 nan 8.250 nan 0.000 0.490 166 A N 1.045 123.904 122.820 0.065 0.000 2.530 166 A HA 0.668 4.988 4.320 -0.000 0.000 0.288 166 A C -1.045 176.619 177.584 0.132 0.000 1.172 166 A CA -0.635 51.451 52.037 0.080 0.000 0.733 166 A CB 1.706 20.747 19.000 0.068 0.000 1.320 166 A HN -0.036 nan 8.150 nan 0.000 0.419 167 V N -1.292 118.727 119.914 0.175 0.000 2.841 167 V HA 0.729 4.849 4.120 -0.000 0.000 0.310 167 V C -1.174 175.107 176.094 0.312 0.000 1.090 167 V CA -0.594 61.892 62.300 0.311 0.000 0.930 167 V CB 1.529 33.553 31.823 0.334 0.000 1.014 167 V HN 0.944 nan 8.190 nan 0.000 0.425 168 D N 3.248 123.806 120.400 0.264 0.000 2.168 168 D HA 0.751 5.391 4.640 -0.000 0.000 0.246 168 D C -0.656 175.772 176.300 0.213 0.000 1.050 168 D CA -0.321 53.742 54.000 0.106 0.000 0.857 168 D CB 1.523 42.312 40.800 -0.018 0.000 1.169 168 D HN 0.719 nan 8.370 nan 0.000 0.453 169 F N 1.228 121.207 119.950 0.049 0.000 2.643 169 F HA 0.584 5.111 4.527 -0.000 0.000 0.314 169 F C -1.266 174.529 175.800 -0.009 0.000 1.096 169 F CA -1.338 56.691 58.000 0.048 0.000 0.953 169 F CB 0.837 39.898 39.000 0.102 0.000 1.345 169 F HN 0.110 nan 8.300 nan 0.000 0.468 170 I N 4.115 124.794 120.570 0.182 0.000 2.291 170 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 170 I C -2.218 173.991 176.117 0.152 0.000 1.050 170 I CA -2.030 59.292 61.300 0.036 0.000 1.245 170 I CB 0.976 38.970 38.000 -0.010 0.000 1.405 170 I HN 0.316 nan 8.210 nan 0.000 0.478 171 P HA -0.019 nan 4.420 nan 0.000 0.271 171 P C 1.210 178.511 177.300 0.003 0.000 1.216 171 P CA -0.165 63.034 63.100 0.165 0.000 0.776 171 P CB 1.305 33.049 31.700 0.073 0.000 0.881 172 V N 1.173 121.082 119.914 -0.009 0.000 2.439 172 V HA -0.303 3.817 4.120 -0.000 0.000 0.253 172 V C 1.880 177.892 176.094 -0.136 0.000 1.074 172 V CA 2.033 64.268 62.300 -0.109 0.000 1.076 172 V CB -1.890 29.893 31.823 -0.066 0.000 0.664 172 V HN 0.383 nan 8.190 nan 0.000 0.461 173 E N 1.536 121.687 120.200 -0.082 0.000 2.160 173 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 173 E C 1.997 178.525 176.600 -0.120 0.000 0.991 173 E CA 1.684 58.034 56.400 -0.083 0.000 0.810 173 E CB -0.556 29.112 29.700 -0.053 0.000 0.742 173 E HN 0.685 nan 8.360 nan 0.000 0.466 174 N N -0.164 118.449 118.700 -0.144 0.000 2.396 174 N HA -0.068 4.672 4.740 -0.000 0.000 0.180 174 N C 1.206 176.560 175.510 -0.259 0.000 1.028 174 N CA 0.500 53.450 53.050 -0.167 0.000 0.893 174 N CB -0.047 38.348 38.487 -0.153 0.000 0.967 174 N HN 0.067 nan 8.380 nan 0.000 0.440 175 L N 1.198 122.186 121.223 -0.390 0.000 2.005 175 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 175 L C 2.024 178.675 176.870 -0.364 0.000 1.072 175 L CA 1.580 56.009 54.840 -0.685 0.000 0.744 175 L CB -1.020 40.490 42.059 -0.914 0.000 0.895 175 L HN 0.041 nan 8.230 nan 0.000 0.433 176 E N -1.053 119.014 120.200 -0.222 0.000 2.118 176 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 176 E C 2.128 178.669 176.600 -0.099 0.000 0.992 176 E CA 1.747 58.076 56.400 -0.118 0.000 0.804 176 E CB -0.351 29.304 29.700 -0.075 0.000 0.741 176 E HN 0.411 nan 8.360 nan 0.000 0.458 177 T N -0.378 114.112 114.554 -0.107 0.000 2.777 177 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 177 T C 1.874 176.537 174.700 -0.061 0.000 1.040 177 T CA 1.599 63.655 62.100 -0.073 0.000 1.141 177 T CB -0.393 68.430 68.868 -0.074 0.000 0.868 177 T HN 0.193 nan 8.240 nan 0.000 0.444 178 T N 2.152 116.654 114.554 -0.087 0.000 2.821 178 T HA 0.050 4.400 4.350 -0.000 0.000 0.267 178 T C 2.028 176.716 174.700 -0.018 0.000 1.046 178 T CA 0.962 63.047 62.100 -0.026 0.000 1.139 178 T CB -0.266 68.602 68.868 0.001 0.000 0.871 178 T HN 0.325 nan 8.240 nan 0.000 0.454 179 M N 0.490 119.999 119.600 -0.151 0.000 2.156 179 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 179 M C 2.483 178.793 176.300 0.015 0.000 1.067 179 M CA 1.315 56.461 55.300 -0.257 0.000 1.131 179 M CB -0.318 32.100 32.600 -0.302 0.000 1.368 179 M HN 0.087 nan 8.290 nan 0.000 0.416 180 R N 0.890 121.389 120.500 -0.001 0.000 2.236 180 R HA -0.025 4.315 4.340 -0.000 0.000 0.208 180 R C 0.776 177.099 176.300 0.038 0.000 1.036 180 R CA 0.897 57.012 56.100 0.026 0.000 1.001 180 R CB 0.178 30.480 30.300 0.004 0.000 0.896 180 R HN 0.374 nan 8.270 nan 0.000 0.464 181 S N 0.000 115.724 115.700 0.040 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.225 58.200 0.042 0.000 1.107 181 S CB 0.000 63.211 63.200 0.018 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517