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 1x6m_1_D DATA FIRST_RESID 3 DATA SEQUENCE MVDTSGVKIH PAVDNGIKPA QPGFAGGTLH CKCSTNPVRV AVRAQTAHNH DATA SEQUENCE VCGCTKCWKP EGAIFSQVAV VGRDALEVLE GAEKLEIVNA EAPIQRHRCR DATA SEQUENCE DCGVHMYGRI ENRDHPFYGL DFVHTELSDE DGWSAPEFAA FVSSIIESGV DATA SEQUENCE DPSRMEAIRA RLRELGLEPY DALSPPLMDA IATHIAKRSG ALAA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.300 176.300 0.001 0.000 1.140 3 M CA 0.000 55.300 55.300 0.000 0.000 0.988 3 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 4 V N 3.009 122.923 119.914 0.000 0.000 2.509 4 V HA 0.415 4.535 4.120 -0.000 0.000 0.284 4 V C -1.253 174.842 176.094 0.001 0.000 1.047 4 V CA -0.048 62.253 62.300 0.001 0.000 0.952 4 V CB 1.447 33.271 31.823 0.002 0.000 0.988 4 V HN 0.484 nan 8.190 nan 0.000 0.469 5 D N 3.769 124.170 120.400 0.003 0.000 2.313 5 D HA 0.360 5.000 4.640 -0.000 0.000 0.239 5 D C 0.599 176.901 176.300 0.004 0.000 1.142 5 D CA 0.237 54.238 54.000 0.003 0.000 0.847 5 D CB 1.693 42.494 40.800 0.003 0.000 1.082 5 D HN 0.631 nan 8.370 nan 0.000 0.480 6 T N 1.167 115.722 114.554 0.002 0.000 3.054 6 T HA 0.072 4.422 4.350 -0.000 0.000 0.255 6 T C 0.236 174.938 174.700 0.003 0.000 1.035 6 T CA -0.201 61.900 62.100 0.002 0.000 0.941 6 T CB 0.045 68.912 68.868 -0.002 0.000 1.026 6 T HN 0.460 nan 8.240 nan 0.000 0.533 7 S N 0.667 116.369 115.700 0.002 0.000 2.549 7 S HA 0.456 4.926 4.470 -0.000 0.000 0.283 7 S C 1.583 176.185 174.600 0.003 0.000 1.320 7 S CA 0.043 58.244 58.200 0.002 0.000 1.058 7 S CB 0.770 63.970 63.200 0.001 0.000 0.882 7 S HN 0.542 nan 8.310 nan 0.000 0.498 8 G N 1.011 109.813 108.800 0.003 0.000 2.184 8 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.264 8 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.264 8 G C 0.068 174.973 174.900 0.008 0.000 0.975 8 G CA 0.035 45.137 45.100 0.003 0.000 0.642 8 G HN 1.013 nan 8.290 nan 0.000 0.536 9 V N 1.802 121.723 119.914 0.011 0.000 2.470 9 V HA 0.417 4.537 4.120 -0.000 0.000 0.276 9 V C 0.264 176.371 176.094 0.023 0.000 1.040 9 V CA -0.165 62.148 62.300 0.022 0.000 1.008 9 V CB 1.338 33.176 31.823 0.024 0.000 0.990 9 V HN 0.202 nan 8.190 nan 0.000 0.477 10 K N 4.775 125.195 120.400 0.034 0.000 2.206 10 K HA 0.542 4.862 4.320 -0.000 0.000 0.264 10 K C 0.144 176.796 176.600 0.087 0.000 0.967 10 K CA -0.585 55.724 56.287 0.036 0.000 0.844 10 K CB 2.235 34.743 32.500 0.014 0.000 1.099 10 K HN 0.358 nan 8.250 nan 0.000 0.441 11 I N 0.515 121.133 120.570 0.080 0.000 2.962 11 I HA 0.048 4.218 4.170 -0.000 0.000 0.246 11 I C 0.513 176.772 176.117 0.235 0.000 1.091 11 I CA 0.713 62.098 61.300 0.142 0.000 1.469 11 I CB 0.253 38.179 38.000 -0.124 0.000 1.324 11 I HN 0.555 nan 8.210 nan 0.000 0.461 12 H N 0.584 119.667 119.070 0.022 0.000 3.085 12 H HA 0.202 4.758 4.556 -0.000 0.000 0.356 12 H C -2.432 172.888 175.328 -0.014 0.000 1.178 12 H CA -1.375 54.677 56.048 0.007 0.000 1.214 12 H CB 2.563 32.330 29.762 0.008 0.000 1.881 12 H HN -0.200 nan 8.280 nan 0.000 0.538 13 P HA -0.084 nan 4.420 nan 0.000 0.220 13 P C 1.039 178.397 177.300 0.098 0.000 1.148 13 P CA 1.507 64.582 63.100 -0.042 0.000 0.803 13 P CB 0.008 31.634 31.700 -0.124 0.000 0.782 14 A N 0.240 123.245 122.820 0.309 0.000 2.070 14 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 14 A C 2.108 179.755 177.584 0.105 0.000 1.159 14 A CA 1.988 54.151 52.037 0.210 0.000 0.656 14 A CB -1.179 17.947 19.000 0.210 0.000 0.800 14 A HN 0.263 nan 8.150 nan 0.000 0.453 15 V N -4.761 115.213 119.914 0.100 0.000 3.556 15 V HA 0.142 4.262 4.120 -0.000 0.000 0.287 15 V C 1.064 177.167 176.094 0.016 0.000 1.422 15 V CA 0.828 63.144 62.300 0.027 0.000 1.038 15 V CB -0.047 31.764 31.823 -0.020 0.000 0.850 15 V HN 0.193 nan 8.190 nan 0.000 0.437 16 D N 2.580 122.997 120.400 0.028 0.000 2.178 16 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 16 D C 1.286 177.589 176.300 0.005 0.000 0.980 16 D CA 1.663 55.669 54.000 0.011 0.000 0.842 16 D CB -0.152 40.654 40.800 0.009 0.000 0.948 16 D HN 0.624 nan 8.370 nan 0.000 0.472 17 N N 0.352 119.058 118.700 0.010 0.000 2.276 17 N HA 0.244 4.984 4.740 -0.000 0.000 0.212 17 N C 0.946 176.459 175.510 0.005 0.000 1.127 17 N CA 0.365 53.419 53.050 0.007 0.000 0.834 17 N CB 1.472 39.965 38.487 0.010 0.000 1.014 17 N HN 0.107 nan 8.380 nan 0.000 0.491 18 G N 1.547 110.348 108.800 0.002 0.000 2.612 18 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 18 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 18 G C -0.722 174.178 174.900 0.000 0.000 1.274 18 G CA -0.764 44.335 45.100 -0.002 0.000 0.849 18 G HN 0.277 nan 8.290 nan 0.000 0.595 19 I N -1.168 119.399 120.570 -0.004 0.000 2.342 19 I HA 0.710 4.880 4.170 -0.000 0.000 0.291 19 I C 0.374 176.491 176.117 -0.000 0.000 1.010 19 I CA -0.942 60.355 61.300 -0.005 0.000 1.308 19 I CB 0.884 38.877 38.000 -0.013 0.000 1.400 19 I HN 0.520 nan 8.210 nan 0.000 0.488 20 K N 8.192 128.595 120.400 0.003 0.000 2.322 20 K HA 0.354 4.674 4.320 -0.000 0.000 0.283 20 K C -2.152 174.443 176.600 -0.008 0.000 1.042 20 K CA -1.396 54.893 56.287 0.003 0.000 0.958 20 K CB 0.066 32.574 32.500 0.014 0.000 0.984 20 K HN 0.558 nan 8.250 nan 0.000 0.473 21 P HA 0.024 nan 4.420 nan 0.000 0.272 21 P C -0.759 176.510 177.300 -0.052 0.000 1.223 21 P CA -0.388 62.698 63.100 -0.023 0.000 0.784 21 P CB 0.791 32.480 31.700 -0.018 0.000 0.923 22 A N 1.920 124.704 122.820 -0.060 0.000 2.366 22 A HA 0.190 4.510 4.320 -0.000 0.000 0.249 22 A C 0.348 177.869 177.584 -0.106 0.000 1.084 22 A CA -0.334 51.634 52.037 -0.115 0.000 0.794 22 A CB -0.142 18.811 19.000 -0.078 0.000 1.034 22 A HN 0.660 nan 8.150 nan 0.000 0.491 23 Q N 1.210 120.919 119.800 -0.152 0.000 2.278 23 Q HA 0.437 4.777 4.340 -0.000 0.000 0.257 23 Q C -2.582 173.425 176.000 0.011 0.000 0.928 23 Q CA -1.895 53.878 55.803 -0.050 0.000 0.932 23 Q CB 0.788 29.520 28.738 -0.011 0.000 1.221 23 Q HN 0.425 nan 8.270 nan 0.000 0.434 24 P HA 0.088 nan 4.420 nan 0.000 0.264 24 P C 0.183 177.503 177.300 0.033 0.000 1.193 24 P CA 0.989 64.101 63.100 0.020 0.000 0.763 24 P CB 0.683 32.388 31.700 0.008 0.000 0.810 25 G N 2.366 111.187 108.800 0.034 0.000 2.143 25 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.249 25 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.249 25 G C 0.054 174.963 174.900 0.014 0.000 0.981 25 G CA -0.592 44.516 45.100 0.014 0.000 0.665 25 G HN 0.534 nan 8.290 nan 0.000 0.528 26 F N 1.165 121.043 119.950 -0.121 0.000 2.602 26 F HA 0.384 4.911 4.527 -0.000 0.000 0.385 26 F C 1.305 176.995 175.800 -0.183 0.000 1.063 26 F CA 0.914 58.800 58.000 -0.190 0.000 1.233 26 F CB 0.899 39.744 39.000 -0.258 0.000 1.067 26 F HN 0.213 nan 8.300 nan 0.000 0.564 27 A N 4.521 126.888 122.820 -0.755 0.000 2.431 27 A HA 0.618 4.938 4.320 -0.000 0.000 0.239 27 A C 0.822 178.059 177.584 -0.579 0.000 1.230 27 A CA 0.458 52.197 52.037 -0.495 0.000 0.928 27 A CB -0.737 18.053 19.000 -0.350 0.000 1.006 27 A HN 1.502 nan 8.150 nan 0.000 0.520 28 G N -2.314 105.826 108.800 -1.101 0.000 2.409 28 G HA2 0.481 4.441 3.960 -0.000 0.000 0.421 28 G HA3 0.481 4.441 3.960 -0.000 0.000 0.421 28 G C 0.121 174.600 174.900 -0.703 0.000 1.259 28 G CA -0.231 44.463 45.100 -0.678 0.000 1.011 28 G HN 1.865 nan 8.290 nan 0.000 0.497 29 G N -2.695 106.064 108.800 -0.067 0.000 2.450 29 G HA2 0.791 4.751 3.960 -0.000 0.000 0.273 29 G HA3 0.791 4.751 3.960 -0.000 0.000 0.273 29 G C -0.933 174.107 174.900 0.233 0.000 1.221 29 G CA 0.997 46.171 45.100 0.123 0.000 0.900 29 G HN 1.698 nan 8.290 nan 0.000 0.483 30 T N 0.617 115.315 114.554 0.240 0.000 2.886 30 T HA 0.628 4.978 4.350 -0.000 0.000 0.292 30 T C -1.186 173.462 174.700 -0.086 0.000 1.012 30 T CA -0.367 61.739 62.100 0.010 0.000 0.982 30 T CB 1.891 70.700 68.868 -0.098 0.000 1.018 30 T HN 0.351 nan 8.240 nan 0.000 0.451 31 L N 3.892 124.991 121.223 -0.207 0.000 2.309 31 L HA 0.480 4.820 4.340 -0.000 0.000 0.282 31 L C 0.002 176.659 176.870 -0.354 0.000 1.036 31 L CA -0.390 54.331 54.840 -0.199 0.000 0.806 31 L CB 0.752 42.740 42.059 -0.119 0.000 1.220 31 L HN 0.659 nan 8.230 nan 0.000 0.429 32 H N 1.016 120.087 119.070 0.003 0.000 2.600 32 H HA 0.339 4.895 4.556 -0.000 0.000 0.357 32 H C -0.110 175.190 175.328 -0.046 0.000 1.106 32 H CA -0.804 55.240 56.048 -0.006 0.000 1.193 32 H CB 1.828 31.596 29.762 0.011 0.000 1.594 32 H HN 0.861 nan 8.280 nan 0.000 0.526 33 C N 2.142 121.475 119.300 0.054 0.000 2.776 33 C HA 0.147 4.607 4.460 -0.000 0.000 0.300 33 C C 1.511 176.501 174.990 -0.002 0.000 1.462 33 C CA -0.479 58.520 59.018 -0.031 0.000 2.246 33 C CB 0.184 27.901 27.740 -0.038 0.000 2.203 33 C HN 0.875 nan 8.230 nan 0.000 0.701 34 K N -0.430 119.953 120.400 -0.028 0.000 2.374 34 K HA 0.179 4.499 4.320 -0.000 0.000 0.196 34 K C 0.271 176.879 176.600 0.014 0.000 1.023 34 K CA -0.183 56.107 56.287 0.006 0.000 1.103 34 K CB -0.087 32.429 32.500 0.026 0.000 0.848 34 K HN 0.668 nan 8.250 nan 0.000 0.528 35 C N 1.376 120.682 119.300 0.010 0.000 2.634 35 C HA 0.011 4.471 4.460 -0.000 0.000 0.418 35 C C 1.999 176.995 174.990 0.009 0.000 1.373 35 C CA -0.073 58.952 59.018 0.012 0.000 1.756 35 C CB 0.313 28.061 27.740 0.012 0.000 2.589 35 C HN 0.469 nan 8.230 nan 0.000 0.602 36 S N 1.029 116.734 115.700 0.007 0.000 2.469 36 S HA -0.060 4.410 4.470 -0.000 0.000 0.238 36 S C 0.948 175.549 174.600 0.001 0.000 0.998 36 S CA 1.418 59.620 58.200 0.002 0.000 0.957 36 S CB -0.167 63.035 63.200 0.003 0.000 0.764 36 S HN 1.005 nan 8.310 nan 0.000 0.514 37 T N -1.626 112.932 114.554 0.006 0.000 2.894 37 T HA 0.518 4.868 4.350 -0.000 0.000 0.309 37 T C -0.389 174.319 174.700 0.013 0.000 1.208 37 T CA -0.776 61.329 62.100 0.007 0.000 1.016 37 T CB 1.226 70.097 68.868 0.006 0.000 1.192 37 T HN -0.096 nan 8.240 nan 0.000 0.491 38 N N 1.656 120.365 118.700 0.017 0.000 2.727 38 N HA -0.102 4.638 4.740 -0.000 0.000 0.249 38 N C -2.343 173.185 175.510 0.030 0.000 1.048 38 N CA 0.715 53.778 53.050 0.022 0.000 0.714 38 N CB -0.820 37.678 38.487 0.017 0.000 0.959 38 N HN 0.692 nan 8.380 nan 0.000 0.544 39 P HA 0.015 nan 4.420 nan 0.000 0.268 39 P C -0.017 177.320 177.300 0.062 0.000 1.208 39 P CA -0.177 62.955 63.100 0.054 0.000 0.777 39 P CB 0.597 32.346 31.700 0.081 0.000 0.875 40 V N 4.093 124.036 119.914 0.048 0.000 2.529 40 V HA 0.064 4.184 4.120 -0.000 0.000 0.292 40 V C 1.193 177.316 176.094 0.048 0.000 1.028 40 V CA 0.419 62.745 62.300 0.043 0.000 1.074 40 V CB -0.706 31.136 31.823 0.032 0.000 0.958 40 V HN 0.466 nan 8.190 nan 0.000 0.481 41 R N 3.176 123.692 120.500 0.026 0.000 2.393 41 R HA 0.653 4.993 4.340 -0.000 0.000 0.315 41 R C -0.935 175.318 176.300 -0.078 0.000 0.952 41 R CA -0.589 55.479 56.100 -0.054 0.000 0.842 41 R CB 2.086 32.385 30.300 -0.002 0.000 1.163 41 R HN 0.703 nan 8.270 nan 0.000 0.450 42 V N 0.200 120.038 119.914 -0.127 0.000 2.448 42 V HA 0.767 4.887 4.120 -0.000 0.000 0.295 42 V C 0.093 176.124 176.094 -0.104 0.000 1.025 42 V CA -1.069 61.170 62.300 -0.101 0.000 0.859 42 V CB 1.617 33.391 31.823 -0.082 0.000 0.988 42 V HN 0.816 nan 8.190 nan 0.000 0.431 43 A N 4.727 127.498 122.820 -0.082 0.000 2.404 43 A HA 0.653 4.973 4.320 -0.000 0.000 0.273 43 A C -0.043 177.524 177.584 -0.029 0.000 1.144 43 A CA -0.314 51.695 52.037 -0.046 0.000 0.806 43 A CB 0.358 19.330 19.000 -0.047 0.000 1.080 43 A HN 1.355 nan 8.150 nan 0.000 0.509 44 V N 4.498 124.444 119.914 0.053 0.000 2.294 44 V HA 0.271 4.391 4.120 -0.000 0.000 0.272 44 V C 0.704 176.854 176.094 0.094 0.000 1.027 44 V CA -0.305 62.060 62.300 0.108 0.000 0.823 44 V CB 0.646 32.612 31.823 0.239 0.000 1.030 44 V HN 0.892 nan 8.190 nan 0.000 0.457 45 R N 2.943 123.451 120.500 0.014 0.000 2.978 45 R HA 0.665 5.005 4.340 -0.000 0.000 0.298 45 R C 0.162 176.438 176.300 -0.040 0.000 1.296 45 R CA 0.293 56.370 56.100 -0.038 0.000 1.181 45 R CB 0.614 30.884 30.300 -0.049 0.000 1.348 45 R HN 0.863 nan 8.270 nan 0.000 0.585 46 A N -0.749 122.074 122.820 0.005 0.000 2.601 46 A HA 0.454 4.774 4.320 -0.000 0.000 0.291 46 A C -1.476 176.166 177.584 0.096 0.000 1.075 46 A CA -0.821 51.222 52.037 0.010 0.000 0.671 46 A CB 1.003 20.013 19.000 0.017 0.000 1.277 46 A HN 0.115 nan 8.150 nan 0.000 0.417 47 Q N 0.863 120.725 119.800 0.103 0.000 2.392 47 Q HA 0.463 4.802 4.340 -0.000 0.000 0.262 47 Q C 0.625 176.757 176.000 0.221 0.000 1.003 47 Q CA 1.061 56.999 55.803 0.226 0.000 0.888 47 Q CB 0.480 29.316 28.738 0.162 0.000 1.260 47 Q HN 0.966 nan 8.270 nan 0.000 0.435 48 T N 0.139 114.880 114.554 0.312 0.000 2.847 48 T HA 0.811 5.161 4.350 -0.000 0.000 0.279 48 T C -0.338 174.406 174.700 0.072 0.000 0.984 48 T CA -0.403 61.812 62.100 0.192 0.000 0.988 48 T CB 1.283 70.275 68.868 0.208 0.000 1.040 48 T HN 0.698 nan 8.240 nan 0.000 0.528 49 A N -0.019 122.807 122.820 0.010 0.000 2.469 49 A HA 0.653 4.973 4.320 -0.000 0.000 0.299 49 A C -0.050 177.511 177.584 -0.039 0.000 1.098 49 A CA -0.922 51.034 52.037 -0.135 0.000 0.737 49 A CB 0.373 19.220 19.000 -0.256 0.000 1.312 49 A HN 1.062 nan 8.150 nan 0.000 0.414 50 H N -0.895 118.263 119.070 0.146 0.000 2.839 50 H HA -0.146 4.410 4.556 -0.000 0.000 0.298 50 H C 0.269 175.732 175.328 0.225 0.000 1.224 50 H CA 0.983 57.168 56.048 0.229 0.000 1.144 50 H CB -1.530 28.407 29.762 0.291 0.000 1.372 50 H HN 0.753 nan 8.280 nan 0.000 0.408 51 N N 2.243 121.033 118.700 0.150 0.000 2.412 51 N HA 0.021 4.761 4.740 -0.000 0.000 0.254 51 N C 0.261 175.740 175.510 -0.050 0.000 1.232 51 N CA 0.728 53.791 53.050 0.021 0.000 0.880 51 N CB 0.465 38.936 38.487 -0.027 0.000 1.076 51 N HN 0.587 nan 8.380 nan 0.000 0.458 52 H N -0.603 118.298 119.070 -0.282 0.000 3.017 52 H HA 0.401 4.957 4.556 -0.000 0.000 0.346 52 H C -0.932 174.245 175.328 -0.251 0.000 1.286 52 H CA -1.004 54.749 56.048 -0.491 0.000 1.120 52 H CB -0.106 28.941 29.762 -1.192 0.000 1.860 52 H HN 0.214 nan 8.280 nan 0.000 0.542 53 V N -0.806 118.996 119.914 -0.187 0.000 2.546 53 V HA 0.493 4.612 4.120 -0.000 0.000 0.284 53 V C 0.328 176.547 176.094 0.208 0.000 1.050 53 V CA -0.593 61.661 62.300 -0.078 0.000 0.981 53 V CB 0.567 32.298 31.823 -0.154 0.000 0.990 53 V HN 0.838 nan 8.190 nan 0.000 0.474 54 C N 4.181 123.668 119.300 0.311 0.000 2.441 54 C HA 0.835 5.295 4.460 -0.000 0.000 0.318 54 C C 1.290 176.505 174.990 0.375 0.000 1.222 54 C CA 0.393 59.674 59.018 0.439 0.000 1.474 54 C CB 0.876 28.815 27.740 0.330 0.000 2.125 54 C HN 1.241 nan 8.230 nan 0.000 0.479 55 G N 2.864 111.869 108.800 0.340 0.000 3.126 55 G HA2 0.188 4.148 3.960 -0.000 0.000 0.224 55 G HA3 0.188 4.148 3.960 -0.000 0.000 0.224 55 G C 0.745 175.627 174.900 -0.030 0.000 1.142 55 G CA 0.695 45.756 45.100 -0.064 0.000 0.759 55 G HN 1.182 nan 8.290 nan 0.000 0.550 56 C N 0.954 120.282 119.300 0.046 0.000 2.727 56 C HA 0.472 4.932 4.460 -0.000 0.000 0.401 56 C C 2.332 177.251 174.990 -0.119 0.000 1.294 56 C CA 0.584 59.532 59.018 -0.117 0.000 2.134 56 C CB 0.742 28.259 27.740 -0.372 0.000 2.724 56 C HN 0.349 nan 8.230 nan 0.000 0.677 57 T N -0.817 113.662 114.554 -0.126 0.000 3.055 57 T HA -0.028 4.322 4.350 -0.000 0.000 0.265 57 T C 1.293 175.942 174.700 -0.085 0.000 1.111 57 T CA 1.145 63.183 62.100 -0.103 0.000 1.118 57 T CB -0.335 68.481 68.868 -0.086 0.000 0.909 57 T HN 0.887 nan 8.240 nan 0.000 0.501 58 K N 0.806 121.152 120.400 -0.090 0.000 2.305 58 K HA 0.167 4.487 4.320 -0.000 0.000 0.199 58 K C 1.329 177.935 176.600 0.010 0.000 1.047 58 K CA 0.415 56.675 56.287 -0.046 0.000 0.976 58 K CB -0.302 32.146 32.500 -0.086 0.000 0.765 58 K HN 0.626 nan 8.250 nan 0.000 0.474 59 C N -1.029 118.256 119.300 -0.024 0.000 2.358 59 C HA 0.475 4.935 4.460 -0.000 0.000 0.354 59 C C -0.040 174.868 174.990 -0.138 0.000 1.183 59 C CA -1.813 57.213 59.018 0.014 0.000 2.150 59 C CB -0.092 27.719 27.740 0.119 0.000 2.361 59 C HN 0.474 nan 8.230 nan 0.000 0.535 60 W N 3.219 124.185 121.300 -0.557 0.000 2.381 60 W HA 0.409 5.069 4.660 -0.000 0.000 0.321 60 W C -0.069 176.175 176.519 -0.458 0.000 1.407 60 W CA 0.251 57.158 57.345 -0.730 0.000 1.274 60 W CB 0.522 29.342 29.460 -1.067 0.000 1.310 60 W HN 0.700 nan 8.180 nan 0.000 0.551 61 K N 8.535 128.248 120.400 -1.145 0.000 2.156 61 K HA 0.460 4.780 4.320 -0.000 0.000 0.254 61 K C -2.234 173.347 176.600 -1.699 0.000 0.950 61 K CA -1.828 53.834 56.287 -1.042 0.000 0.849 61 K CB 1.343 33.535 32.500 -0.514 0.000 1.100 61 K HN 0.245 nan 8.250 nan 0.000 0.434 62 P HA -0.028 nan 4.420 nan 0.000 0.274 62 P C -0.489 176.503 177.300 -0.513 0.000 1.260 62 P CA -0.191 62.392 63.100 -0.862 0.000 0.793 62 P CB 0.408 31.811 31.700 -0.495 0.000 1.048 63 E N -0.029 120.007 120.200 -0.274 0.000 2.558 63 E HA 0.057 4.407 4.350 -0.000 0.000 0.255 63 E C 1.333 177.825 176.600 -0.179 0.000 0.968 63 E CA 1.306 57.599 56.400 -0.178 0.000 0.939 63 E CB -0.569 29.078 29.700 -0.088 0.000 0.921 63 E HN 0.831 nan 8.360 nan 0.000 0.477 64 G N 2.259 110.966 108.800 -0.156 0.000 2.179 64 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 64 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 64 G C 0.288 175.105 174.900 -0.139 0.000 1.010 64 G CA 0.386 45.410 45.100 -0.126 0.000 0.736 64 G HN 0.737 nan 8.290 nan 0.000 0.513 65 A N -0.633 122.070 122.820 -0.195 0.000 2.276 65 A HA 0.813 5.133 4.320 -0.000 0.000 0.316 65 A C 1.232 178.748 177.584 -0.113 0.000 1.229 65 A CA -0.298 51.638 52.037 -0.168 0.000 0.851 65 A CB 0.689 19.509 19.000 -0.302 0.000 1.165 65 A HN 0.452 nan 8.150 nan 0.000 0.513 66 I N 1.064 121.620 120.570 -0.023 0.000 2.439 66 I HA -0.051 4.119 4.170 -0.000 0.000 0.251 66 I C -0.056 175.954 176.117 -0.179 0.000 1.139 66 I CA 1.022 62.270 61.300 -0.088 0.000 1.438 66 I CB -0.139 37.845 38.000 -0.026 0.000 1.085 66 I HN 0.542 nan 8.210 nan 0.000 0.427 67 F N -0.036 119.915 119.950 0.002 0.000 2.507 67 F HA 0.373 4.900 4.527 0.000 0.000 0.327 67 F C 0.734 176.575 175.800 0.069 0.000 1.068 67 F CA -0.913 57.108 58.000 0.035 0.000 0.965 67 F CB 1.462 40.494 39.000 0.053 0.000 1.192 67 F HN -0.225 nan 8.300 nan 0.000 0.476 68 S N 1.192 117.012 115.700 0.200 0.000 2.713 68 S HA 0.484 4.954 4.470 -0.000 0.000 0.283 68 S C -0.907 173.685 174.600 -0.015 0.000 1.161 68 S CA -0.653 57.624 58.200 0.129 0.000 0.999 68 S CB 1.703 64.932 63.200 0.048 0.000 1.039 68 S HN 0.719 nan 8.310 nan 0.000 0.548 69 Q N 0.959 120.653 119.800 -0.177 0.000 2.310 69 Q HA 0.676 5.016 4.340 -0.000 0.000 0.270 69 Q C -2.032 173.914 176.000 -0.089 0.000 1.025 69 Q CA -0.684 54.928 55.803 -0.319 0.000 0.772 69 Q CB 1.833 30.177 28.738 -0.657 0.000 1.253 69 Q HN 0.653 nan 8.270 nan 0.000 0.450 70 V N 2.313 122.065 119.914 -0.270 0.000 2.932 70 V HA 0.919 5.039 4.120 -0.000 0.000 0.307 70 V C -1.576 174.356 176.094 -0.270 0.000 1.147 70 V CA -0.152 62.005 62.300 -0.239 0.000 0.951 70 V CB 2.075 33.813 31.823 -0.140 0.000 1.031 70 V HN 0.929 nan 8.190 nan 0.000 0.426 71 A N 4.325 127.061 122.820 -0.140 0.000 2.483 71 A HA 0.975 5.295 4.320 -0.000 0.000 0.286 71 A C -1.458 176.068 177.584 -0.097 0.000 1.207 71 A CA -0.614 51.394 52.037 -0.048 0.000 0.764 71 A CB 2.111 21.079 19.000 -0.053 0.000 1.341 71 A HN 1.125 nan 8.150 nan 0.000 0.428 72 V N -0.362 119.503 119.914 -0.083 0.000 2.680 72 V HA 0.706 4.826 4.120 -0.000 0.000 0.309 72 V C -1.004 175.041 176.094 -0.082 0.000 1.052 72 V CA -0.411 61.759 62.300 -0.216 0.000 0.908 72 V CB 1.706 33.394 31.823 -0.225 0.000 1.001 72 V HN 1.045 nan 8.190 nan 0.000 0.431 73 V N 4.471 124.329 119.914 -0.095 0.000 2.925 73 V HA 0.818 4.938 4.120 -0.000 0.000 0.311 73 V C 0.500 176.565 176.094 -0.049 0.000 1.104 73 V CA 0.054 62.338 62.300 -0.028 0.000 0.954 73 V CB 2.156 33.988 31.823 0.015 0.000 1.022 73 V HN 1.059 nan 8.190 nan 0.000 0.427 74 G N 4.333 113.115 108.800 -0.030 0.000 2.321 74 G HA2 0.096 4.056 3.960 -0.000 0.000 0.237 74 G HA3 0.096 4.056 3.960 -0.000 0.000 0.237 74 G C 0.862 175.719 174.900 -0.072 0.000 1.282 74 G CA 0.416 45.486 45.100 -0.049 0.000 0.886 74 G HN 1.091 nan 8.290 nan 0.000 0.528 75 R N 1.278 121.718 120.500 -0.100 0.000 2.148 75 R HA -0.077 4.263 4.340 -0.000 0.000 0.227 75 R C 0.753 176.984 176.300 -0.115 0.000 1.103 75 R CA 1.536 57.563 56.100 -0.121 0.000 0.983 75 R CB -0.230 29.984 30.300 -0.144 0.000 0.874 75 R HN 0.486 nan 8.270 nan 0.000 0.451 76 D N 1.578 121.924 120.400 -0.090 0.000 2.265 76 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 76 D C 1.571 177.828 176.300 -0.072 0.000 0.977 76 D CA 1.443 55.399 54.000 -0.073 0.000 0.871 76 D CB 0.004 40.772 40.800 -0.052 0.000 0.925 76 D HN 0.492 nan 8.370 nan 0.000 0.485 77 A N 0.113 122.892 122.820 -0.068 0.000 2.169 77 A HA 0.050 4.370 4.320 -0.000 0.000 0.212 77 A C 0.969 178.510 177.584 -0.072 0.000 1.153 77 A CA -0.029 51.976 52.037 -0.054 0.000 0.756 77 A CB 0.139 19.123 19.000 -0.026 0.000 0.813 77 A HN 0.123 nan 8.150 nan 0.000 0.471 78 L N 0.449 121.601 121.223 -0.119 0.000 2.307 78 L HA 0.568 4.908 4.340 -0.000 0.000 0.282 78 L C -0.656 176.098 176.870 -0.195 0.000 1.051 78 L CA 0.025 54.757 54.840 -0.180 0.000 0.804 78 L CB 1.316 43.207 42.059 -0.280 0.000 1.197 78 L HN 0.433 nan 8.230 nan 0.000 0.431 79 E N 3.253 123.343 120.200 -0.182 0.000 2.311 79 E HA 0.275 4.625 4.350 -0.000 0.000 0.281 79 E C -1.614 174.903 176.600 -0.139 0.000 0.905 79 E CA -0.619 55.689 56.400 -0.152 0.000 0.778 79 E CB 2.195 31.839 29.700 -0.094 0.000 1.240 79 E HN 0.376 nan 8.360 nan 0.000 0.410 80 V N 6.304 126.139 119.914 -0.132 0.000 2.421 80 V HA -0.020 4.100 4.120 -0.000 0.000 0.271 80 V C 1.103 177.174 176.094 -0.038 0.000 1.031 80 V CA 0.070 62.330 62.300 -0.066 0.000 1.032 80 V CB 0.440 32.257 31.823 -0.011 0.000 1.009 80 V HN 0.792 nan 8.190 nan 0.000 0.477 81 L N 4.288 125.491 121.223 -0.033 0.000 1.982 81 L HA 0.096 4.436 4.340 -0.000 0.000 0.206 81 L C 1.250 178.121 176.870 0.002 0.000 1.078 81 L CA 1.403 56.233 54.840 -0.017 0.000 0.749 81 L CB -0.422 41.627 42.059 -0.018 0.000 0.894 81 L HN 0.915 nan 8.230 nan 0.000 0.436 82 E N -1.768 118.440 120.200 0.013 0.000 2.222 82 E HA 0.498 4.848 4.350 -0.000 0.000 0.267 82 E C 0.136 176.754 176.600 0.030 0.000 0.884 82 E CA -0.239 56.176 56.400 0.025 0.000 0.764 82 E CB 1.521 31.243 29.700 0.036 0.000 1.169 82 E HN 0.323 nan 8.360 nan 0.000 0.413 83 G N 2.096 110.913 108.800 0.029 0.000 2.145 83 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.176 83 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.176 83 G C 0.775 175.698 174.900 0.039 0.000 1.013 83 G CA 0.079 45.198 45.100 0.032 0.000 0.689 83 G HN 0.864 nan 8.290 nan 0.000 0.506 84 A N 0.771 123.616 122.820 0.042 0.000 1.933 84 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 84 A C 2.253 179.868 177.584 0.052 0.000 1.175 84 A CA 2.231 54.303 52.037 0.059 0.000 0.628 84 A CB -0.288 18.744 19.000 0.055 0.000 0.814 84 A HN 1.048 nan 8.150 nan 0.000 0.444 85 E N 0.844 121.065 120.200 0.035 0.000 2.171 85 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 85 E C 1.440 178.052 176.600 0.020 0.000 0.997 85 E CA 1.798 58.213 56.400 0.026 0.000 0.810 85 E CB -0.437 29.274 29.700 0.019 0.000 0.738 85 E HN 0.605 nan 8.360 nan 0.000 0.467 86 K N 0.125 120.538 120.400 0.021 0.000 2.525 86 K HA 0.186 4.506 4.320 -0.000 0.000 0.192 86 K C 0.304 176.907 176.600 0.005 0.000 1.029 86 K CA -0.038 56.256 56.287 0.011 0.000 1.029 86 K CB 0.077 32.585 32.500 0.013 0.000 0.814 86 K HN 0.124 nan 8.250 nan 0.000 0.503 87 L N 2.037 123.271 121.223 0.017 0.000 2.295 87 L HA 0.219 4.559 4.340 -0.000 0.000 0.285 87 L C 0.003 176.857 176.870 -0.027 0.000 1.035 87 L CA -0.525 54.320 54.840 0.009 0.000 0.806 87 L CB 1.129 43.232 42.059 0.075 0.000 1.214 87 L HN 0.124 nan 8.230 nan 0.000 0.426 88 E N 4.966 125.113 120.200 -0.090 0.000 2.288 88 E HA 0.401 4.751 4.350 -0.000 0.000 0.268 88 E C -0.968 175.468 176.600 -0.273 0.000 0.885 88 E CA -0.823 55.491 56.400 -0.143 0.000 0.767 88 E CB 2.306 31.944 29.700 -0.104 0.000 1.220 88 E HN 0.456 nan 8.360 nan 0.000 0.427 89 I N 3.266 123.626 120.570 -0.351 0.000 2.598 89 I HA -0.057 4.113 4.170 -0.000 0.000 0.284 89 I C 1.474 177.418 176.117 -0.288 0.000 1.140 89 I CA -0.149 60.881 61.300 -0.450 0.000 1.420 89 I CB 1.164 38.907 38.000 -0.429 0.000 1.387 89 I HN 0.445 nan 8.210 nan 0.000 0.553 90 V N 5.210 124.945 119.914 -0.298 0.000 2.548 90 V HA -0.130 3.990 4.120 -0.000 0.000 0.249 90 V C 0.747 176.757 176.094 -0.140 0.000 1.055 90 V CA 1.301 63.474 62.300 -0.211 0.000 1.065 90 V CB -0.761 30.913 31.823 -0.248 0.000 0.681 90 V HN 0.903 nan 8.190 nan 0.000 0.462 91 N N -1.408 117.205 118.700 -0.144 0.000 2.616 91 N HA 0.384 5.124 4.740 -0.000 0.000 0.281 91 N C 0.357 175.806 175.510 -0.102 0.000 1.145 91 N CA 0.384 53.373 53.050 -0.101 0.000 0.919 91 N CB 1.520 39.964 38.487 -0.073 0.000 1.509 91 N HN 0.020 nan 8.380 nan 0.000 0.537 92 A N 2.352 125.118 122.820 -0.090 0.000 2.119 92 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 92 A C 1.540 179.098 177.584 -0.043 0.000 1.153 92 A CA 0.948 52.940 52.037 -0.074 0.000 0.692 92 A CB -0.067 18.895 19.000 -0.064 0.000 0.799 92 A HN 0.750 nan 8.150 nan 0.000 0.458 93 E N 0.708 120.885 120.200 -0.038 0.000 2.216 93 E HA 0.101 4.451 4.350 -0.000 0.000 0.192 93 E C 1.129 177.719 176.600 -0.017 0.000 0.988 93 E CA 0.685 57.072 56.400 -0.021 0.000 0.834 93 E CB -0.786 28.902 29.700 -0.019 0.000 0.772 93 E HN 0.534 nan 8.360 nan 0.000 0.479 94 A N 3.709 126.508 122.820 -0.034 0.000 2.540 94 A HA 0.105 4.425 4.320 -0.000 0.000 0.239 94 A C -1.081 176.490 177.584 -0.022 0.000 1.061 94 A CA -0.819 51.197 52.037 -0.036 0.000 0.758 94 A CB 0.141 19.105 19.000 -0.061 0.000 0.991 94 A HN -0.053 nan 8.150 nan 0.000 0.502 95 P HA -0.086 nan 4.420 nan 0.000 0.216 95 P C 0.554 177.810 177.300 -0.075 0.000 1.153 95 P CA 0.847 63.965 63.100 0.030 0.000 0.848 95 P CB -0.236 31.550 31.700 0.143 0.000 0.787 96 I N 0.215 120.712 120.570 -0.122 0.000 2.312 96 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 96 I C -0.280 175.780 176.117 -0.094 0.000 1.031 96 I CA -0.745 60.458 61.300 -0.161 0.000 1.293 96 I CB 0.348 38.145 38.000 -0.338 0.000 1.403 96 I HN -0.164 nan 8.210 nan 0.000 0.484 97 Q N 7.587 127.368 119.800 -0.032 0.000 2.377 97 Q HA 0.341 4.681 4.340 -0.000 0.000 0.249 97 Q C -0.589 175.392 176.000 -0.032 0.000 1.005 97 Q CA -0.336 55.443 55.803 -0.039 0.000 0.912 97 Q CB 0.813 29.559 28.738 0.013 0.000 1.223 97 Q HN 0.605 nan 8.270 nan 0.000 0.459 98 R N 2.248 122.669 120.500 -0.131 0.000 2.248 98 R HA 0.151 4.491 4.340 -0.000 0.000 0.328 98 R C -0.308 175.783 176.300 -0.348 0.000 1.067 98 R CA -0.113 55.881 56.100 -0.178 0.000 0.924 98 R CB 0.524 30.707 30.300 -0.195 0.000 1.013 98 R HN 0.492 nan 8.270 nan 0.000 0.454 99 H N 3.665 122.449 119.070 -0.477 0.000 2.705 99 H HA 0.161 4.717 4.556 0.000 0.000 0.291 99 H C 0.046 175.135 175.328 -0.398 0.000 1.085 99 H CA -0.259 55.485 56.048 -0.507 0.000 1.357 99 H CB 1.090 30.348 29.762 -0.839 0.000 1.419 99 H HN 0.218 nan 8.280 nan 0.000 0.462 100 R N 2.773 123.112 120.500 -0.267 0.000 2.589 100 R HA 0.191 4.531 4.340 -0.000 0.000 0.293 100 R C -0.556 175.677 176.300 -0.112 0.000 0.963 100 R CA -0.596 55.375 56.100 -0.216 0.000 0.905 100 R CB 1.645 31.761 30.300 -0.307 0.000 1.144 100 R HN 0.626 nan 8.270 nan 0.000 0.459 101 C N 4.691 123.948 119.300 -0.072 0.000 2.648 101 C HA 0.132 4.592 4.460 -0.000 0.000 0.415 101 C C 2.070 177.041 174.990 -0.033 0.000 1.366 101 C CA -0.099 58.893 59.018 -0.043 0.000 1.756 101 C CB -0.234 27.483 27.740 -0.039 0.000 2.549 101 C HN 1.031 nan 8.230 nan 0.000 0.597 102 R N 2.134 122.618 120.500 -0.026 0.000 2.139 102 R HA -0.115 4.224 4.340 -0.000 0.000 0.243 102 R C 1.148 177.444 176.300 -0.007 0.000 1.145 102 R CA 2.227 58.315 56.100 -0.020 0.000 0.976 102 R CB 0.028 30.318 30.300 -0.015 0.000 0.866 102 R HN 0.811 nan 8.270 nan 0.000 0.449 103 D N -1.814 118.585 120.400 -0.002 0.000 2.423 103 D HA 0.023 4.663 4.640 -0.000 0.000 0.208 103 D C 1.273 177.581 176.300 0.014 0.000 1.068 103 D CA 0.683 54.686 54.000 0.006 0.000 0.860 103 D CB 0.747 41.550 40.800 0.006 0.000 0.992 103 D HN 0.445 nan 8.370 nan 0.000 0.504 104 C N -2.028 117.281 119.300 0.014 0.000 3.724 104 C HA 0.618 5.078 4.460 -0.000 0.000 0.327 104 C C 1.558 176.582 174.990 0.058 0.000 1.490 104 C CA 0.273 59.309 59.018 0.031 0.000 1.825 104 C CB 0.199 27.949 27.740 0.017 0.000 2.613 104 C HN 0.258 nan 8.230 nan 0.000 0.692 105 G N 1.532 110.357 108.800 0.042 0.000 2.198 105 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.257 105 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.257 105 G C -0.248 174.712 174.900 0.100 0.000 1.042 105 G CA 0.360 45.517 45.100 0.095 0.000 0.791 105 G HN 0.926 nan 8.290 nan 0.000 0.502 106 V N 1.553 121.396 119.914 -0.118 0.000 2.394 106 V HA 0.334 4.454 4.120 -0.000 0.000 0.282 106 V C 0.699 176.622 176.094 -0.285 0.000 1.031 106 V CA -0.836 61.118 62.300 -0.577 0.000 0.881 106 V CB 1.051 32.509 31.823 -0.607 0.000 0.982 106 V HN 0.439 nan 8.190 nan 0.000 0.451 107 H N 6.074 124.835 119.070 -0.515 0.000 2.742 107 H HA 0.185 4.741 4.556 -0.000 0.000 0.302 107 H C 0.304 175.589 175.328 -0.071 0.000 1.069 107 H CA -0.787 55.178 56.048 -0.138 0.000 1.446 107 H CB 1.268 31.088 29.762 0.097 0.000 1.462 107 H HN 0.489 nan 8.280 nan 0.000 0.499 108 M N 2.945 122.583 119.600 0.063 0.000 2.447 108 M HA 0.034 4.514 4.480 -0.000 0.000 0.266 108 M C -0.016 176.443 176.300 0.265 0.000 1.120 108 M CA 0.980 56.345 55.300 0.109 0.000 1.166 108 M CB -0.199 32.478 32.600 0.128 0.000 1.349 108 M HN 0.627 nan 8.290 nan 0.000 0.463 109 Y N -2.930 117.407 120.300 0.063 0.000 2.750 109 Y HA 0.678 5.228 4.550 0.000 0.000 0.335 109 Y C -0.572 175.397 175.900 0.115 0.000 1.252 109 Y CA -1.899 56.228 58.100 0.045 0.000 1.064 109 Y CB 0.618 39.057 38.460 -0.036 0.000 1.321 109 Y HN -0.095 nan 8.280 nan 0.000 0.451 110 G N 1.390 110.338 108.800 0.246 0.000 2.666 110 G HA2 0.617 4.577 3.960 -0.000 0.000 0.303 110 G HA3 0.617 4.577 3.960 -0.000 0.000 0.303 110 G C -2.014 173.057 174.900 0.286 0.000 1.412 110 G CA -1.159 44.047 45.100 0.176 0.000 0.979 110 G HN 0.778 nan 8.290 nan 0.000 0.507 111 R N 1.843 122.477 120.500 0.225 0.000 2.664 111 R HA 0.627 4.967 4.340 -0.000 0.000 0.286 111 R C -1.000 175.389 176.300 0.149 0.000 0.967 111 R CA -0.835 55.399 56.100 0.222 0.000 0.933 111 R CB 1.354 31.793 30.300 0.232 0.000 1.146 111 R HN 0.338 nan 8.270 nan 0.000 0.468 112 I N 3.344 123.998 120.570 0.140 0.000 2.328 112 I HA 0.164 4.334 4.170 -0.000 0.000 0.287 112 I C 0.688 176.956 176.117 0.252 0.000 1.012 112 I CA 0.085 61.450 61.300 0.109 0.000 1.195 112 I CB 1.780 39.822 38.000 0.069 0.000 1.350 112 I HN 0.601 nan 8.210 nan 0.000 0.464 113 E N 2.616 122.939 120.200 0.205 0.000 2.400 113 E HA 0.070 4.420 4.350 -0.000 0.000 0.195 113 E C 0.361 177.070 176.600 0.182 0.000 1.012 113 E CA 0.205 56.745 56.400 0.233 0.000 0.875 113 E CB 0.075 29.865 29.700 0.150 0.000 0.859 113 E HN 0.437 nan 8.360 nan 0.000 0.498 114 N N 2.130 120.917 118.700 0.144 0.000 2.405 114 N HA -0.021 4.719 4.740 -0.000 0.000 0.260 114 N C 0.908 176.331 175.510 -0.145 0.000 1.152 114 N CA 0.089 53.170 53.050 0.051 0.000 0.948 114 N CB 0.648 39.217 38.487 0.136 0.000 1.111 114 N HN 0.014 nan 8.380 nan 0.000 0.485 115 R N 2.609 122.845 120.500 -0.439 0.000 2.241 115 R HA -0.075 4.265 4.340 -0.000 0.000 0.224 115 R C -0.318 175.752 176.300 -0.383 0.000 1.101 115 R CA 1.040 56.572 56.100 -0.948 0.000 0.995 115 R CB 0.360 30.328 30.300 -0.553 0.000 0.870 115 R HN 0.560 nan 8.270 nan 0.000 0.463 116 D N -1.129 119.225 120.400 -0.076 0.000 2.379 116 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 116 D C 0.160 176.642 176.300 0.303 0.000 1.065 116 D CA 0.107 54.178 54.000 0.119 0.000 0.848 116 D CB 0.005 40.847 40.800 0.069 0.000 0.949 116 D HN 0.224 nan 8.370 nan 0.000 0.509 117 H N 2.567 121.721 119.070 0.140 0.000 2.848 117 H HA 0.023 4.579 4.556 -0.000 0.000 0.341 117 H C -1.460 173.840 175.328 -0.047 0.000 1.060 117 H CA -1.050 55.081 56.048 0.138 0.000 1.444 117 H CB 1.807 31.681 29.762 0.187 0.000 1.446 117 H HN -0.171 nan 8.280 nan 0.000 0.583 118 P HA -0.176 nan 4.420 nan 0.000 0.217 118 P C 0.727 177.862 177.300 -0.276 0.000 1.148 118 P CA 1.354 63.951 63.100 -0.838 0.000 0.828 118 P CB -0.056 31.340 31.700 -0.506 0.000 0.783 119 F N -2.967 117.208 119.950 0.375 0.000 2.660 119 F HA 0.183 4.710 4.527 -0.000 0.000 0.302 119 F C 1.072 177.021 175.800 0.249 0.000 1.103 119 F CA -0.810 57.383 58.000 0.322 0.000 1.340 119 F CB -0.595 38.699 39.000 0.490 0.000 1.048 119 F HN -0.188 nan 8.300 nan 0.000 0.551 120 Y N 0.937 121.395 120.300 0.264 0.000 2.526 120 Y HA 0.372 4.923 4.550 0.000 0.000 0.330 120 Y C 1.122 177.089 175.900 0.112 0.000 1.156 120 Y CA 0.538 58.738 58.100 0.166 0.000 1.419 120 Y CB 0.573 39.124 38.460 0.152 0.000 1.250 120 Y HN 0.288 nan 8.280 nan 0.000 0.540 121 G N 4.110 112.511 108.800 -0.664 0.000 2.163 121 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.213 121 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.213 121 G C -1.254 173.527 174.900 -0.198 0.000 0.991 121 G CA -0.121 44.702 45.100 -0.461 0.000 0.653 121 G HN 0.600 nan 8.290 nan 0.000 0.518 122 L N 1.342 122.499 121.223 -0.110 0.000 2.470 122 L HA 0.616 4.956 4.340 -0.000 0.000 0.268 122 L C -1.104 175.744 176.870 -0.036 0.000 0.964 122 L CA -1.240 53.568 54.840 -0.055 0.000 0.839 122 L CB 1.856 43.926 42.059 0.018 0.000 1.276 122 L HN 0.069 nan 8.230 nan 0.000 0.403 123 D N 2.204 122.563 120.400 -0.068 0.000 2.229 123 D HA 0.428 5.068 4.640 -0.000 0.000 0.249 123 D C -0.867 175.381 176.300 -0.087 0.000 1.027 123 D CA 0.152 54.166 54.000 0.022 0.000 0.923 123 D CB 1.397 42.198 40.800 0.001 0.000 1.174 123 D HN 0.116 nan 8.370 nan 0.000 0.443 124 F N 0.868 120.836 119.950 0.030 0.000 2.388 124 F HA 0.301 4.828 4.527 0.000 0.000 0.358 124 F C 0.275 176.010 175.800 -0.109 0.000 1.122 124 F CA -0.751 57.225 58.000 -0.040 0.000 1.056 124 F CB 1.391 40.356 39.000 -0.058 0.000 1.155 124 F HN -0.041 nan 8.300 nan 0.000 0.461 125 V N 0.348 120.218 119.914 -0.073 0.000 2.823 125 V HA 0.531 4.651 4.120 -0.000 0.000 0.312 125 V C -0.742 175.144 176.094 -0.346 0.000 1.072 125 V CA -0.850 61.350 62.300 -0.168 0.000 0.937 125 V CB 1.903 33.647 31.823 -0.132 0.000 1.013 125 V HN 0.626 nan 8.190 nan 0.000 0.430 126 H N 3.188 122.237 119.070 -0.034 0.000 2.741 126 H HA 0.262 4.818 4.556 -0.000 0.000 0.282 126 H C 1.157 176.371 175.328 -0.191 0.000 1.122 126 H CA 0.438 56.455 56.048 -0.052 0.000 1.293 126 H CB 1.462 31.283 29.762 0.100 0.000 1.415 126 H HN 0.995 nan 8.280 nan 0.000 0.472 127 T N -0.711 113.675 114.554 -0.281 0.000 3.072 127 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 127 T C 1.398 175.856 174.700 -0.404 0.000 1.127 127 T CA 0.632 62.332 62.100 -0.667 0.000 1.107 127 T CB -0.071 68.070 68.868 -1.212 0.000 0.910 127 T HN 0.687 nan 8.240 nan 0.000 0.513 128 E N 1.263 121.401 120.200 -0.103 0.000 2.463 128 E HA -0.037 4.313 4.350 -0.000 0.000 0.201 128 E C 1.565 178.209 176.600 0.072 0.000 1.045 128 E CA 0.494 56.924 56.400 0.050 0.000 0.872 128 E CB -0.609 29.221 29.700 0.216 0.000 0.797 128 E HN 0.535 nan 8.360 nan 0.000 0.538 129 L N 0.901 122.129 121.223 0.009 0.000 2.611 129 L HA 0.181 4.521 4.340 -0.000 0.000 0.229 129 L C 0.818 177.733 176.870 0.076 0.000 1.137 129 L CA -0.322 54.532 54.840 0.023 0.000 0.901 129 L CB 0.413 42.441 42.059 -0.052 0.000 1.098 129 L HN -0.003 nan 8.230 nan 0.000 0.456 130 S N -0.847 114.897 115.700 0.073 0.000 2.501 130 S HA 0.225 4.695 4.470 -0.000 0.000 0.301 130 S C 0.625 175.384 174.600 0.265 0.000 1.096 130 S CA -0.705 57.625 58.200 0.217 0.000 1.063 130 S CB 1.431 64.802 63.200 0.285 0.000 1.042 130 S HN 0.135 nan 8.310 nan 0.000 0.494 131 D N 2.141 122.718 120.400 0.295 0.000 2.289 131 D HA 0.035 4.675 4.640 -0.000 0.000 0.207 131 D C -0.222 176.221 176.300 0.238 0.000 0.966 131 D CA 0.712 54.844 54.000 0.220 0.000 0.868 131 D CB 0.338 41.234 40.800 0.161 0.000 0.943 131 D HN 0.630 nan 8.370 nan 0.000 0.514 132 E N 1.266 121.666 120.200 0.334 0.000 2.331 132 E HA 0.198 4.548 4.350 -0.000 0.000 0.272 132 E C -0.356 176.444 176.600 0.333 0.000 1.036 132 E CA -0.287 56.298 56.400 0.308 0.000 0.864 132 E CB 0.973 30.861 29.700 0.313 0.000 1.035 132 E HN -0.113 nan 8.360 nan 0.000 0.408 133 D N 0.219 120.713 120.400 0.156 0.000 2.423 133 D HA 0.524 5.164 4.640 -0.000 0.000 0.255 133 D C 0.978 177.108 176.300 -0.283 0.000 1.174 133 D CA 0.470 54.499 54.000 0.048 0.000 1.008 133 D CB 1.275 42.096 40.800 0.034 0.000 1.101 133 D HN 0.552 nan 8.370 nan 0.000 0.516 134 G N -0.615 107.931 108.800 -0.423 0.000 2.168 134 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.197 134 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.197 134 G C -0.262 173.851 174.900 -1.312 0.000 0.997 134 G CA -0.501 44.134 45.100 -0.776 0.000 0.658 134 G HN 0.340 nan 8.290 nan 0.000 0.513 135 W N 1.152 121.914 121.300 -0.897 0.000 2.126 135 W HA 0.615 5.275 4.660 0.000 0.000 0.346 135 W C 1.252 177.575 176.519 -0.327 0.000 1.279 135 W CA 0.224 57.189 57.345 -0.633 0.000 1.259 135 W CB 0.576 29.854 29.460 -0.303 0.000 1.133 135 W HN 0.121 nan 8.180 nan 0.000 0.592 136 S N 1.612 117.375 115.700 0.105 0.000 2.596 136 S HA 0.260 4.730 4.470 -0.000 0.000 0.298 136 S C 0.220 174.843 174.600 0.039 0.000 1.255 136 S CA -0.429 57.803 58.200 0.053 0.000 1.083 136 S CB -0.455 62.790 63.200 0.075 0.000 0.837 136 S HN 0.485 nan 8.310 nan 0.000 0.499 137 A N 7.500 130.326 122.820 0.010 0.000 2.445 137 A HA 0.470 4.790 4.320 -0.000 0.000 0.242 137 A C -2.269 175.314 177.584 -0.002 0.000 1.075 137 A CA -1.348 50.691 52.037 0.003 0.000 0.777 137 A CB -0.215 18.785 19.000 0.000 0.000 1.013 137 A HN 0.612 nan 8.150 nan 0.000 0.493 138 P HA 0.116 nan 4.420 nan 0.000 0.267 138 P C -0.157 177.129 177.300 -0.023 0.000 1.209 138 P CA 0.407 63.468 63.100 -0.065 0.000 0.763 138 P CB 0.624 32.262 31.700 -0.102 0.000 0.816 139 E N 2.177 122.368 120.200 -0.015 0.000 2.201 139 E HA 0.100 4.450 4.350 -0.000 0.000 0.193 139 E C 0.391 177.146 176.600 0.259 0.000 0.957 139 E CA 0.687 57.179 56.400 0.154 0.000 0.858 139 E CB 0.061 29.962 29.700 0.335 0.000 0.816 139 E HN 0.571 nan 8.360 nan 0.000 0.475 140 F N -1.337 118.705 119.950 0.154 0.000 2.923 140 F HA 0.772 5.299 4.527 -0.000 0.000 0.323 140 F C -1.520 174.361 175.800 0.136 0.000 1.189 140 F CA -1.776 56.312 58.000 0.146 0.000 0.930 140 F CB 0.935 40.102 39.000 0.277 0.000 1.414 140 F HN -0.278 nan 8.300 nan 0.000 0.496 141 A N 0.814 123.823 122.820 0.315 0.000 2.331 141 A HA 0.924 5.244 4.320 -0.000 0.000 0.320 141 A C -1.022 176.851 177.584 0.482 0.000 1.138 141 A CA -0.257 51.910 52.037 0.217 0.000 0.790 141 A CB 0.719 19.710 19.000 -0.015 0.000 1.206 141 A HN 1.618 nan 8.150 nan 0.000 0.470 142 A N 1.015 124.143 122.820 0.514 0.000 2.380 142 A HA 0.783 5.103 4.320 -0.000 0.000 0.315 142 A C -0.323 177.515 177.584 0.424 0.000 1.101 142 A CA -0.637 51.659 52.037 0.432 0.000 0.771 142 A CB -0.064 19.257 19.000 0.536 0.000 1.287 142 A HN 1.583 nan 8.150 nan 0.000 0.436 143 F N 0.576 120.700 119.950 0.290 0.000 3.004 143 F HA -0.213 4.314 4.527 0.000 0.000 0.264 143 F C 1.337 177.239 175.800 0.170 0.000 0.979 143 F CA 0.784 58.897 58.000 0.188 0.000 0.896 143 F CB -2.100 36.983 39.000 0.139 0.000 0.813 143 F HN 0.254 nan 8.300 nan 0.000 0.804 144 V N -0.305 119.794 119.914 0.309 0.000 2.358 144 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 144 V C 2.087 178.277 176.094 0.160 0.000 1.047 144 V CA 2.234 64.720 62.300 0.309 0.000 1.035 144 V CB -0.419 31.583 31.823 0.297 0.000 0.658 144 V HN 0.706 nan 8.190 nan 0.000 0.452 145 S N -0.777 115.008 115.700 0.142 0.000 2.474 145 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 145 S C 1.808 176.444 174.600 0.060 0.000 0.997 145 S CA 1.361 59.615 58.200 0.091 0.000 0.949 145 S CB -0.349 62.904 63.200 0.090 0.000 0.766 145 S HN 0.460 nan 8.310 nan 0.000 0.517 146 S N 1.769 117.516 115.700 0.078 0.000 2.607 146 S HA 0.241 4.711 4.470 -0.000 0.000 0.224 146 S C 1.553 176.120 174.600 -0.056 0.000 0.969 146 S CA 0.521 58.740 58.200 0.031 0.000 0.927 146 S CB -0.586 62.654 63.200 0.067 0.000 0.772 146 S HN 0.816 nan 8.310 nan 0.000 0.533 147 I N -1.751 118.752 120.570 -0.112 0.000 2.928 147 I HA 0.062 4.232 4.170 -0.000 0.000 0.266 147 I C 1.624 177.672 176.117 -0.116 0.000 1.234 147 I CA 0.945 62.122 61.300 -0.204 0.000 1.483 147 I CB -0.328 37.441 38.000 -0.386 0.000 1.097 147 I HN 0.148 nan 8.210 nan 0.000 0.455 148 I N 1.850 122.383 120.570 -0.062 0.000 2.353 148 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 148 I C 2.230 178.323 176.117 -0.039 0.000 1.119 148 I CA 1.311 62.589 61.300 -0.038 0.000 1.417 148 I CB -0.283 37.709 38.000 -0.012 0.000 1.078 148 I HN 0.252 nan 8.210 nan 0.000 0.421 149 E N 0.271 120.447 120.200 -0.041 0.000 2.515 149 E HA -0.122 4.228 4.350 -0.000 0.000 0.201 149 E C 1.557 178.125 176.600 -0.054 0.000 1.071 149 E CA 1.073 57.449 56.400 -0.040 0.000 0.880 149 E CB 0.011 29.689 29.700 -0.036 0.000 0.828 149 E HN 0.496 nan 8.360 nan 0.000 0.540 150 S N -1.737 113.920 115.700 -0.071 0.000 2.578 150 S HA 0.357 4.827 4.470 -0.000 0.000 0.231 150 S C 1.261 175.820 174.600 -0.069 0.000 0.994 150 S CA 0.014 58.168 58.200 -0.078 0.000 0.956 150 S CB 1.134 64.270 63.200 -0.106 0.000 0.870 150 S HN 0.265 nan 8.310 nan 0.000 0.494 151 G N 0.616 109.382 108.800 -0.057 0.000 2.192 151 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.193 151 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.193 151 G C -0.064 174.811 174.900 -0.042 0.000 0.999 151 G CA -0.281 44.791 45.100 -0.045 0.000 0.659 151 G HN 0.560 nan 8.290 nan 0.000 0.503 152 V N 1.386 121.270 119.914 -0.051 0.000 2.599 152 V HA 0.311 4.431 4.120 -0.000 0.000 0.300 152 V C 0.791 176.871 176.094 -0.023 0.000 1.034 152 V CA 0.431 62.707 62.300 -0.039 0.000 1.115 152 V CB 1.333 33.125 31.823 -0.052 0.000 0.934 152 V HN 0.423 nan 8.190 nan 0.000 0.485 153 D N 6.222 126.614 120.400 -0.013 0.000 2.348 153 D HA 0.220 4.860 4.640 -0.000 0.000 0.253 153 D C -1.404 174.896 176.300 0.000 0.000 1.161 153 D CA -1.398 52.598 54.000 -0.006 0.000 0.876 153 D CB 1.616 42.413 40.800 -0.004 0.000 1.160 153 D HN 0.245 nan 8.370 nan 0.000 0.459 154 P HA -0.241 nan 4.420 nan 0.000 0.218 154 P C 1.136 178.444 177.300 0.012 0.000 1.154 154 P CA 1.508 64.613 63.100 0.008 0.000 0.872 154 P CB -0.073 31.631 31.700 0.008 0.000 0.790 155 S N -1.204 114.502 115.700 0.009 0.000 2.500 155 S HA -0.122 4.348 4.470 -0.000 0.000 0.239 155 S C 1.814 176.422 174.600 0.013 0.000 0.989 155 S CA 0.808 59.014 58.200 0.010 0.000 0.951 155 S CB -0.854 62.350 63.200 0.007 0.000 0.759 155 S HN 0.131 nan 8.310 nan 0.000 0.523 156 R N -0.329 120.180 120.500 0.015 0.000 2.299 156 R HA 0.299 4.639 4.340 -0.000 0.000 0.197 156 R C 1.788 178.109 176.300 0.034 0.000 0.971 156 R CA 0.353 56.467 56.100 0.022 0.000 1.030 156 R CB -0.141 30.171 30.300 0.020 0.000 0.932 156 R HN 0.372 nan 8.270 nan 0.000 0.477 157 M N 0.080 119.701 119.600 0.034 0.000 2.200 157 M HA -0.127 4.353 4.480 -0.000 0.000 0.265 157 M C 1.922 178.248 176.300 0.043 0.000 1.066 157 M CA 1.469 56.797 55.300 0.047 0.000 1.127 157 M CB -0.560 32.065 32.600 0.042 0.000 1.379 157 M HN 0.179 nan 8.290 nan 0.000 0.420 158 E N 0.058 120.275 120.200 0.029 0.000 2.110 158 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 158 E C 1.842 178.454 176.600 0.021 0.000 0.988 158 E CA 1.338 57.751 56.400 0.021 0.000 0.804 158 E CB 0.221 29.929 29.700 0.015 0.000 0.745 158 E HN 0.442 nan 8.360 nan 0.000 0.458 159 A N 0.569 123.404 122.820 0.024 0.000 1.935 159 A HA 0.000 4.320 4.320 -0.000 0.000 0.214 159 A C 2.058 179.659 177.584 0.029 0.000 1.178 159 A CA 0.327 52.377 52.037 0.021 0.000 0.640 159 A CB -0.311 18.700 19.000 0.020 0.000 0.825 159 A HN 0.222 nan 8.150 nan 0.000 0.447 160 I N -0.296 120.305 120.570 0.052 0.000 2.099 160 I HA -0.322 3.848 4.170 -0.000 0.000 0.239 160 I C 2.759 178.904 176.117 0.047 0.000 1.066 160 I CA 1.573 62.921 61.300 0.081 0.000 1.324 160 I CB -0.308 37.786 38.000 0.158 0.000 1.037 160 I HN 0.291 nan 8.210 nan 0.000 0.401 161 R N 0.541 121.068 120.500 0.045 0.000 2.105 161 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 161 R C 2.335 178.625 176.300 -0.018 0.000 1.135 161 R CA 1.469 57.574 56.100 0.009 0.000 0.967 161 R CB -0.499 29.808 30.300 0.011 0.000 0.861 161 R HN 0.403 nan 8.270 nan 0.000 0.442 162 A N 1.064 123.880 122.820 -0.007 0.000 2.015 162 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 162 A C 2.123 179.695 177.584 -0.020 0.000 1.163 162 A CA 1.214 53.243 52.037 -0.013 0.000 0.646 162 A CB -0.235 18.762 19.000 -0.005 0.000 0.806 162 A HN 0.088 nan 8.150 nan 0.000 0.448 163 R N -0.051 120.437 120.500 -0.019 0.000 2.093 163 R HA 0.157 4.497 4.340 -0.000 0.000 0.224 163 R C 1.730 177.997 176.300 -0.055 0.000 1.101 163 R CA 1.154 57.237 56.100 -0.028 0.000 0.979 163 R CB -0.856 29.433 30.300 -0.018 0.000 0.877 163 R HN 0.465 nan 8.270 nan 0.000 0.441 164 L N 0.177 121.353 121.223 -0.077 0.000 2.017 164 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 164 L C 2.555 179.375 176.870 -0.083 0.000 1.073 164 L CA 1.696 56.465 54.840 -0.118 0.000 0.745 164 L CB -0.409 41.554 42.059 -0.160 0.000 0.894 164 L HN 0.144 nan 8.230 nan 0.000 0.432 165 R N 0.091 120.551 120.500 -0.067 0.000 2.127 165 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 165 R C 2.168 178.446 176.300 -0.036 0.000 1.134 165 R CA 1.725 57.794 56.100 -0.053 0.000 0.975 165 R CB -0.332 29.939 30.300 -0.048 0.000 0.865 165 R HN 0.596 nan 8.270 nan 0.000 0.447 166 E N 0.939 121.119 120.200 -0.033 0.000 2.158 166 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 166 E C 1.774 178.360 176.600 -0.024 0.000 0.982 166 E CA 0.607 56.993 56.400 -0.023 0.000 0.823 166 E CB -0.178 29.511 29.700 -0.019 0.000 0.766 166 E HN 0.281 nan 8.360 nan 0.000 0.468 167 L N 0.347 121.549 121.223 -0.034 0.000 2.456 167 L HA 0.077 4.417 4.340 -0.000 0.000 0.224 167 L C 1.578 178.433 176.870 -0.025 0.000 1.148 167 L CA 0.854 55.674 54.840 -0.034 0.000 0.825 167 L CB -0.223 41.804 42.059 -0.053 0.000 0.937 167 L HN 0.576 nan 8.230 nan 0.000 0.450 168 G N 0.097 108.883 108.800 -0.023 0.000 2.157 168 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.239 168 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.239 168 G C 0.109 175.009 174.900 0.001 0.000 0.982 168 G CA -0.343 44.753 45.100 -0.007 0.000 0.650 168 G HN 0.216 nan 8.290 nan 0.000 0.527 169 L N 1.302 122.511 121.223 -0.024 0.000 2.287 169 L HA 0.498 4.838 4.340 -0.000 0.000 0.280 169 L C 0.507 177.354 176.870 -0.039 0.000 1.055 169 L CA -0.884 53.950 54.840 -0.011 0.000 0.863 169 L CB 1.247 43.266 42.059 -0.067 0.000 1.245 169 L HN 0.171 nan 8.230 nan 0.000 0.432 170 E N 6.676 126.861 120.200 -0.025 0.000 2.415 170 E HA 0.069 4.419 4.350 -0.000 0.000 0.260 170 E C -2.200 174.147 176.600 -0.421 0.000 1.016 170 E CA -1.384 54.879 56.400 -0.229 0.000 0.924 170 E CB 0.586 30.126 29.700 -0.268 0.000 0.961 170 E HN 0.171 nan 8.360 nan 0.000 0.459 171 P HA 0.037 nan 4.420 nan 0.000 0.276 171 P C -1.280 175.750 177.300 -0.449 0.000 1.253 171 P CA 0.181 63.118 63.100 -0.271 0.000 0.766 171 P CB 0.164 31.794 31.700 -0.117 0.000 0.845 172 Y N 0.761 121.100 120.300 0.066 0.000 2.562 172 Y HA 0.274 4.824 4.550 -0.000 0.000 0.343 172 Y C 1.380 177.267 175.900 -0.021 0.000 1.025 172 Y CA -0.604 57.488 58.100 -0.014 0.000 1.082 172 Y CB 1.193 39.594 38.460 -0.098 0.000 1.264 172 Y HN 0.245 nan 8.280 nan 0.000 0.478 173 D N 0.381 120.851 120.400 0.118 0.000 2.349 173 D HA 0.311 4.951 4.640 -0.000 0.000 0.214 173 D C 0.488 176.725 176.300 -0.106 0.000 1.063 173 D CA 0.497 54.531 54.000 0.057 0.000 0.847 173 D CB 0.556 41.404 40.800 0.081 0.000 0.933 173 D HN 0.563 nan 8.370 nan 0.000 0.513 174 A N -0.365 122.276 122.820 -0.299 0.000 3.827 174 A HA 0.611 4.931 4.320 -0.000 0.000 0.199 174 A C -0.208 176.881 177.584 -0.825 0.000 0.867 174 A CA -0.497 51.085 52.037 -0.758 0.000 0.776 174 A CB 0.153 18.960 19.000 -0.322 0.000 1.446 174 A HN 0.011 nan 8.150 nan 0.000 0.768 175 L N 0.855 121.717 121.223 -0.602 0.000 2.482 175 L HA 0.337 4.677 4.340 -0.000 0.000 0.242 175 L C 1.152 177.586 176.870 -0.727 0.000 1.210 175 L CA -0.202 54.384 54.840 -0.422 0.000 0.819 175 L CB 0.579 42.508 42.059 -0.217 0.000 1.203 175 L HN 0.839 nan 8.230 nan 0.000 0.495 176 S N -0.540 114.432 115.700 -1.213 0.000 2.573 176 S HA 0.067 4.537 4.470 -0.000 0.000 0.277 176 S C -1.942 172.072 174.600 -0.977 0.000 1.346 176 S CA -0.950 56.307 58.200 -1.573 0.000 1.034 176 S CB 0.611 62.808 63.200 -1.672 0.000 0.879 176 S HN 0.384 nan 8.310 nan 0.000 0.528 177 P HA -0.040 nan 4.420 nan 0.000 0.216 177 P C -1.532 175.576 177.300 -0.320 0.000 1.153 177 P CA 1.287 64.107 63.100 -0.467 0.000 0.858 177 P CB -1.066 30.439 31.700 -0.325 0.000 0.789 178 P HA -0.102 nan 4.420 nan 0.000 0.217 178 P C 1.541 178.712 177.300 -0.215 0.000 1.150 178 P CA 1.135 64.116 63.100 -0.198 0.000 0.832 178 P CB -0.425 31.189 31.700 -0.144 0.000 0.787 179 L N -1.804 119.241 121.223 -0.297 0.000 2.056 179 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 179 L C 2.432 179.202 176.870 -0.166 0.000 1.078 179 L CA 1.308 56.003 54.840 -0.242 0.000 0.749 179 L CB -0.766 41.156 42.059 -0.229 0.000 0.901 179 L HN -0.012 nan 8.230 nan 0.000 0.433 180 M N -0.686 118.794 119.600 -0.201 0.000 2.159 180 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 180 M C 1.763 178.001 176.300 -0.104 0.000 1.063 180 M CA 1.506 56.726 55.300 -0.134 0.000 1.110 180 M CB -1.159 31.336 32.600 -0.175 0.000 1.374 180 M HN 0.204 nan 8.290 nan 0.000 0.411 181 D N 0.847 121.174 120.400 -0.121 0.000 2.144 181 D HA -0.041 4.599 4.640 -0.000 0.000 0.199 181 D C 2.085 178.342 176.300 -0.073 0.000 0.984 181 D CA 1.531 55.480 54.000 -0.085 0.000 0.834 181 D CB -0.262 40.487 40.800 -0.084 0.000 0.955 181 D HN 0.323 nan 8.370 nan 0.000 0.465 182 A N 0.919 123.679 122.820 -0.099 0.000 1.883 182 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 182 A C 2.377 179.910 177.584 -0.086 0.000 1.186 182 A CA 1.098 53.072 52.037 -0.105 0.000 0.624 182 A CB -0.806 18.091 19.000 -0.173 0.000 0.822 182 A HN 0.190 nan 8.150 nan 0.000 0.444 183 I N -0.224 120.290 120.570 -0.093 0.000 2.127 183 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 183 I C 3.002 179.129 176.117 0.016 0.000 1.075 183 I CA 1.197 62.471 61.300 -0.043 0.000 1.334 183 I CB -0.470 37.539 38.000 0.016 0.000 1.040 183 I HN 0.356 nan 8.210 nan 0.000 0.405 184 A N 0.390 123.208 122.820 -0.002 0.000 1.948 184 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 184 A C 2.367 179.954 177.584 0.005 0.000 1.177 184 A CA 2.584 54.621 52.037 0.001 0.000 0.636 184 A CB -1.152 17.839 19.000 -0.016 0.000 0.815 184 A HN 0.450 nan 8.150 nan 0.000 0.449 185 T N -1.609 112.946 114.554 0.002 0.000 2.777 185 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 185 T C 1.834 176.541 174.700 0.013 0.000 1.040 185 T CA 1.737 63.837 62.100 -0.000 0.000 1.141 185 T CB -0.418 68.445 68.868 -0.007 0.000 0.868 185 T HN 0.804 nan 8.240 nan 0.000 0.444 186 H N 1.044 120.083 119.070 -0.052 0.000 2.270 186 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 186 H C 2.097 177.405 175.328 -0.034 0.000 1.077 186 H CA 1.646 57.667 56.048 -0.044 0.000 1.294 186 H CB -0.500 29.226 29.762 -0.061 0.000 1.371 186 H HN 0.256 nan 8.280 nan 0.000 0.491 187 I N 0.410 121.022 120.570 0.069 0.000 2.113 187 I HA -0.371 3.799 4.170 -0.000 0.000 0.242 187 I C 2.728 178.819 176.117 -0.043 0.000 1.064 187 I CA 1.402 62.707 61.300 0.008 0.000 1.320 187 I CB -0.564 37.454 38.000 0.030 0.000 1.028 187 I HN 0.493 nan 8.210 nan 0.000 0.406 188 A N 0.221 123.021 122.820 -0.033 0.000 1.933 188 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 188 A C 2.301 179.849 177.584 -0.059 0.000 1.175 188 A CA 1.672 53.686 52.037 -0.038 0.000 0.628 188 A CB -0.427 18.558 19.000 -0.026 0.000 0.814 188 A HN 0.353 nan 8.150 nan 0.000 0.444 189 K N -0.770 119.577 120.400 -0.088 0.000 2.103 189 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 189 K C 2.263 178.790 176.600 -0.123 0.000 1.052 189 K CA 1.102 57.327 56.287 -0.102 0.000 0.945 189 K CB -0.125 32.306 32.500 -0.116 0.000 0.722 189 K HN 0.375 nan 8.250 nan 0.000 0.443 190 R N 0.238 120.635 120.500 -0.172 0.000 2.120 190 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 190 R C 2.373 178.627 176.300 -0.076 0.000 1.123 190 R CA 1.694 57.710 56.100 -0.140 0.000 0.975 190 R CB -0.088 30.111 30.300 -0.169 0.000 0.866 190 R HN 0.201 nan 8.270 nan 0.000 0.446 191 S N -1.577 114.086 115.700 -0.061 0.000 2.524 191 S HA 0.126 4.596 4.470 -0.000 0.000 0.216 191 S C 1.395 175.975 174.600 -0.032 0.000 0.987 191 S CA 0.527 58.705 58.200 -0.037 0.000 0.909 191 S CB 0.978 64.162 63.200 -0.026 0.000 0.781 191 S HN 0.468 nan 8.310 nan 0.000 0.521 192 G N 0.586 109.364 108.800 -0.037 0.000 2.176 192 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.232 192 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.232 192 G C 1.043 175.928 174.900 -0.025 0.000 0.986 192 G CA 0.146 45.228 45.100 -0.030 0.000 0.643 192 G HN 1.215 nan 8.290 nan 0.000 0.522 193 A N -0.633 122.172 122.820 -0.025 0.000 2.019 193 A HA 0.529 4.849 4.320 -0.000 0.000 0.219 193 A C 1.186 178.758 177.584 -0.021 0.000 1.164 193 A CA 1.441 53.466 52.037 -0.020 0.000 0.644 193 A CB 0.008 18.997 19.000 -0.019 0.000 0.805 193 A HN 0.820 nan 8.150 nan 0.000 0.449 194 L N -1.358 119.850 121.223 -0.026 0.000 2.370 194 L HA 0.609 4.949 4.340 -0.000 0.000 0.266 194 L C 0.222 177.076 176.870 -0.027 0.000 1.002 194 L CA -1.064 53.761 54.840 -0.025 0.000 0.818 194 L CB 1.955 43.997 42.059 -0.027 0.000 1.325 194 L HN 0.149 nan 8.230 nan 0.000 0.418 195 A N 2.680 125.487 122.820 -0.022 0.000 2.520 195 A HA 0.600 4.920 4.320 -0.000 0.000 0.245 195 A C 0.427 177.997 177.584 -0.023 0.000 1.072 195 A CA 0.805 52.830 52.037 -0.020 0.000 0.761 195 A CB -0.127 18.864 19.000 -0.015 0.000 1.004 195 A HN 1.454 nan 8.150 nan 0.000 0.499 196 A N 0.000 122.805 122.820 -0.025 0.000 2.254 196 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 196 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 196 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486