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 3lyf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDNYQELAIQ FAAQAVXRNE IEQWVREFAY QGFDARRVIE LLKQYGGADW DATA SEQUENCE EKDAKKMIVL ALTRGNKPRR MMMKMSKEGK ATVEALINKY KLKEGNPSRD DATA SEQUENCE ELTLSRVAAA LAGRTCQALV VLSEWLPVTG TTMDGLSPAY PRHMMHPSFA DATA SEQUENCE GMVDPSLPGD YLRAILDAHS LYLLQFSRVI NPNLRGRTKE EVAATFTQPM DATA SEQUENCE NAAVNSNFIS HEKRREFLKA FGLVDSNGKP SAAVMAAAQA YKTAA 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 D N 1.534 121.955 120.400 0.035 0.000 2.443 2 D HA 0.034 4.674 4.640 0.001 0.000 0.239 2 D C 0.170 176.471 176.300 0.002 0.000 1.136 2 D CA 0.424 54.444 54.000 0.034 0.000 0.879 2 D CB 1.025 41.875 40.800 0.082 0.000 1.195 2 D HN 0.813 nan 8.370 nan 0.000 0.443 3 N N 2.934 121.599 118.700 -0.059 0.000 2.289 3 N HA -0.216 4.524 4.740 0.001 0.000 0.184 3 N C 1.266 176.684 175.510 -0.153 0.000 1.016 3 N CA 0.809 53.780 53.050 -0.133 0.000 0.872 3 N CB -0.010 38.361 38.487 -0.194 0.000 0.973 3 N HN 0.485 nan 8.380 nan 0.000 0.433 4 Y N 1.334 121.576 120.300 -0.097 0.000 2.165 4 Y HA -0.194 4.355 4.550 -0.001 0.000 0.286 4 Y C 2.805 178.580 175.900 -0.209 0.000 1.155 4 Y CA 1.580 59.599 58.100 -0.135 0.000 1.164 4 Y CB -0.565 37.825 38.460 -0.116 0.000 0.978 4 Y HN 0.232 nan 8.280 nan 0.000 0.513 5 Q N 0.243 120.047 119.800 0.007 0.000 2.123 5 Q HA -0.167 4.173 4.340 0.001 0.000 0.199 5 Q C 1.861 177.788 176.000 -0.121 0.000 0.966 5 Q CA 1.581 57.338 55.803 -0.077 0.000 0.845 5 Q CB -0.034 28.763 28.738 0.099 0.000 0.907 5 Q HN 0.517 nan 8.270 nan 0.000 0.439 6 E N 0.164 120.309 120.200 -0.092 0.000 2.118 6 E HA -0.199 4.152 4.350 0.001 0.000 0.195 6 E C 1.998 178.461 176.600 -0.229 0.000 0.992 6 E CA 1.215 57.543 56.400 -0.120 0.000 0.804 6 E CB -0.079 29.555 29.700 -0.109 0.000 0.741 6 E HN 0.422 nan 8.360 nan 0.000 0.458 7 L N 0.466 121.524 121.223 -0.275 0.000 2.072 7 L HA -0.104 4.236 4.340 0.001 0.000 0.205 7 L C 2.619 179.196 176.870 -0.488 0.000 1.079 7 L CA 0.792 55.373 54.840 -0.432 0.000 0.752 7 L CB -0.443 41.470 42.059 -0.244 0.000 0.906 7 L HN 0.122 nan 8.230 nan 0.000 0.436 8 A N 0.440 122.987 122.820 -0.456 0.000 1.940 8 A HA -0.199 4.121 4.320 0.001 0.000 0.219 8 A C 2.208 179.448 177.584 -0.572 0.000 1.176 8 A CA 1.629 53.213 52.037 -0.755 0.000 0.631 8 A CB -0.669 17.262 19.000 -1.781 0.000 0.814 8 A HN 0.367 nan 8.150 nan 0.000 0.446 9 I N -0.855 119.522 120.570 -0.322 0.000 2.202 9 I HA -0.282 3.888 4.170 0.001 0.000 0.242 9 I C 2.776 178.858 176.117 -0.059 0.000 1.091 9 I CA 1.685 63.002 61.300 0.028 0.000 1.368 9 I CB -0.366 37.687 38.000 0.088 0.000 1.058 9 I HN 0.516 nan 8.210 nan 0.000 0.410 10 Q N 0.797 120.441 119.800 -0.259 0.000 2.135 10 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 10 Q C 1.561 177.433 176.000 -0.214 0.000 0.981 10 Q CA 1.829 57.431 55.803 -0.335 0.000 0.856 10 Q CB 0.057 28.427 28.738 -0.612 0.000 0.902 10 Q HN 0.433 nan 8.270 nan 0.000 0.425 11 F N -0.047 119.889 119.950 -0.024 0.000 2.727 11 F HA 0.388 4.915 4.527 0.001 0.000 0.302 11 F C 0.739 176.570 175.800 0.051 0.000 1.097 11 F CA -0.379 57.618 58.000 -0.004 0.000 1.330 11 F CB -0.442 38.536 39.000 -0.037 0.000 1.084 11 F HN -0.024 nan 8.300 nan 0.000 0.578 12 A N 0.830 123.795 122.820 0.241 0.000 2.445 12 A HA 0.605 4.926 4.320 0.001 0.000 0.242 12 A C 0.617 178.322 177.584 0.201 0.000 1.075 12 A CA -0.054 52.153 52.037 0.284 0.000 0.777 12 A CB -0.049 19.175 19.000 0.373 0.000 1.013 12 A HN 0.259 nan 8.150 nan 0.000 0.493 13 A N 1.285 124.215 122.820 0.184 0.000 2.425 13 A HA 0.365 4.685 4.320 0.001 0.000 0.249 13 A C 0.932 178.581 177.584 0.108 0.000 1.084 13 A CA -0.015 52.099 52.037 0.129 0.000 0.781 13 A CB 0.020 19.091 19.000 0.119 0.000 1.019 13 A HN 0.955 nan 8.150 nan 0.000 0.490 14 Q N 0.619 120.469 119.800 0.082 0.000 2.096 14 Q HA 0.042 4.383 4.340 0.001 0.000 0.204 14 Q C 0.788 176.821 176.000 0.054 0.000 0.982 14 Q CA 1.848 57.689 55.803 0.063 0.000 0.850 14 Q CB -0.157 28.611 28.738 0.050 0.000 0.901 14 Q HN 0.921 nan 8.270 nan 0.000 0.422 15 A N -1.216 121.637 122.820 0.054 0.000 2.567 15 A HA 0.574 4.895 4.320 0.001 0.000 0.289 15 A C -0.770 176.848 177.584 0.057 0.000 1.177 15 A CA -0.845 51.221 52.037 0.048 0.000 0.694 15 A CB 0.729 19.750 19.000 0.035 0.000 1.292 15 A HN -0.035 nan 8.150 nan 0.000 0.425 19 N N 0.664 119.384 118.700 0.034 0.000 2.455 19 N HA 0.019 4.759 4.740 0.001 0.000 0.258 19 N C 0.154 175.694 175.510 0.049 0.000 1.158 19 N CA 0.228 53.299 53.050 0.034 0.000 0.893 19 N CB 0.891 39.389 38.487 0.017 0.000 1.173 19 N HN 0.512 nan 8.380 nan 0.000 0.503 20 E N 1.103 121.352 120.200 0.081 0.000 2.097 20 E HA -0.154 4.197 4.350 0.001 0.000 0.196 20 E C 1.541 178.257 176.600 0.192 0.000 1.000 20 E CA 1.161 57.647 56.400 0.145 0.000 0.804 20 E CB -0.017 29.798 29.700 0.192 0.000 0.740 20 E HN 0.154 nan 8.360 nan 0.000 0.454 21 I N 1.129 121.795 120.570 0.160 0.000 2.423 21 I HA -0.202 3.969 4.170 0.001 0.000 0.254 21 I C 2.173 178.361 176.117 0.119 0.000 1.151 21 I CA 1.278 62.682 61.300 0.175 0.000 1.421 21 I CB -1.317 36.740 38.000 0.095 0.000 1.079 21 I HN 0.240 nan 8.210 nan 0.000 0.431 22 E N 0.733 120.962 120.200 0.048 0.000 2.118 22 E HA -0.218 4.132 4.350 0.001 0.000 0.195 22 E C 2.129 178.678 176.600 -0.084 0.000 0.992 22 E CA 1.124 57.519 56.400 -0.007 0.000 0.804 22 E CB -0.020 29.667 29.700 -0.021 0.000 0.741 22 E HN 0.374 nan 8.360 nan 0.000 0.458 23 Q N -1.543 118.147 119.800 -0.184 0.000 2.226 23 Q HA -0.148 4.193 4.340 0.001 0.000 0.204 23 Q C 1.102 176.697 176.000 -0.675 0.000 0.975 23 Q CA 1.314 56.802 55.803 -0.525 0.000 0.866 23 Q CB -0.053 28.202 28.738 -0.805 0.000 0.915 23 Q HN 0.521 nan 8.270 nan 0.000 0.440 24 W N -1.987 119.296 121.300 -0.027 0.000 2.773 24 W HA 0.204 4.865 4.660 0.002 0.000 0.297 24 W C 1.724 178.199 176.519 -0.074 0.000 1.050 24 W CA -0.393 56.918 57.345 -0.057 0.000 1.467 24 W CB -0.235 29.161 29.460 -0.108 0.000 0.977 24 W HN -0.188 nan 8.180 nan 0.000 0.573 25 V N 2.106 122.108 119.914 0.146 0.000 2.594 25 V HA -0.194 3.927 4.120 0.001 0.000 0.253 25 V C 1.672 177.823 176.094 0.094 0.000 1.069 25 V CA 1.840 64.203 62.300 0.104 0.000 1.082 25 V CB -0.106 31.762 31.823 0.076 0.000 0.680 25 V HN 0.137 nan 8.190 nan 0.000 0.469 26 R N -0.135 120.405 120.500 0.065 0.000 2.391 26 R HA 0.054 4.394 4.340 0.001 0.000 0.249 26 R C 1.758 178.085 176.300 0.045 0.000 0.957 26 R CA 0.441 56.579 56.100 0.064 0.000 1.093 26 R CB -0.009 30.311 30.300 0.034 0.000 1.156 26 R HN 0.550 nan 8.270 nan 0.000 0.526 27 E N 0.775 120.977 120.200 0.002 0.000 2.118 27 E HA -0.170 4.181 4.350 0.001 0.000 0.195 27 E C 0.265 176.671 176.600 -0.324 0.000 0.992 27 E CA 1.507 57.799 56.400 -0.181 0.000 0.804 27 E CB -0.003 29.530 29.700 -0.279 0.000 0.741 27 E HN 0.308 nan 8.360 nan 0.000 0.458 28 F N 0.164 120.209 119.950 0.160 0.000 2.639 28 F HA 0.476 5.003 4.527 -0.001 0.000 0.300 28 F C 0.523 176.412 175.800 0.148 0.000 1.109 28 F CA -0.041 58.059 58.000 0.166 0.000 1.335 28 F CB -0.077 39.037 39.000 0.190 0.000 1.014 28 F HN -0.009 nan 8.300 nan 0.000 0.537 29 A N -0.215 122.738 122.820 0.220 0.000 2.388 29 A HA 0.179 4.499 4.320 0.001 0.000 0.257 29 A C -0.488 177.219 177.584 0.205 0.000 1.095 29 A CA -0.394 51.763 52.037 0.200 0.000 0.791 29 A CB -0.164 18.922 19.000 0.143 0.000 1.029 29 A HN 0.367 nan 8.150 nan 0.000 0.489 30 Y N 1.661 122.036 120.300 0.125 0.000 2.811 30 Y HA 0.079 4.629 4.550 0.001 0.000 0.334 30 Y C 0.303 176.282 175.900 0.132 0.000 1.247 30 Y CA 1.172 59.346 58.100 0.124 0.000 1.526 30 Y CB 0.475 38.992 38.460 0.096 0.000 1.284 30 Y HN 0.601 nan 8.280 nan 0.000 0.586 31 Q N 5.102 124.515 119.800 -0.646 0.000 2.325 31 Q HA 0.345 4.685 4.340 0.001 0.000 0.270 31 Q C -0.540 175.063 176.000 -0.662 0.000 1.020 31 Q CA -0.404 55.184 55.803 -0.359 0.000 0.785 31 Q CB 1.899 30.692 28.738 0.092 0.000 1.259 31 Q HN 0.993 nan 8.270 nan 0.000 0.452 32 G N 3.680 112.372 108.800 -0.180 0.000 2.696 32 G HA2 0.553 4.513 3.960 0.001 0.000 0.329 32 G HA3 0.553 4.513 3.960 0.001 0.000 0.329 32 G C -0.490 174.546 174.900 0.227 0.000 0.973 32 G CA -0.160 44.989 45.100 0.082 0.000 1.257 32 G HN 0.472 nan 8.290 nan 0.000 0.456 33 F N -0.111 119.779 119.950 -0.100 0.000 2.741 33 F HA 0.664 5.191 4.527 -0.000 0.000 0.313 33 F C -1.775 173.966 175.800 -0.098 0.000 1.153 33 F CA -1.625 56.327 58.000 -0.080 0.000 0.931 33 F CB 1.658 40.602 39.000 -0.093 0.000 1.335 33 F HN 0.177 nan 8.300 nan 0.000 0.460 34 D N 1.122 121.443 120.400 -0.131 0.000 2.217 34 D HA 0.530 5.170 4.640 0.001 0.000 0.243 34 D C 0.785 176.971 176.300 -0.190 0.000 1.054 34 D CA 0.012 53.854 54.000 -0.262 0.000 0.838 34 D CB 2.183 42.911 40.800 -0.119 0.000 1.162 34 D HN 0.871 nan 8.370 nan 0.000 0.472 35 A N 4.717 127.248 122.820 -0.483 0.000 1.940 35 A HA -0.205 4.116 4.320 0.001 0.000 0.219 35 A C 2.003 179.266 177.584 -0.534 0.000 1.176 35 A CA 1.292 52.949 52.037 -0.632 0.000 0.631 35 A CB -0.251 17.722 19.000 -1.712 0.000 0.814 35 A HN 0.700 nan 8.150 nan 0.000 0.446 36 R N -1.398 118.856 120.500 -0.410 0.000 2.096 36 R HA -0.116 4.224 4.340 0.001 0.000 0.235 36 R C 2.398 178.640 176.300 -0.096 0.000 1.127 36 R CA 1.488 57.512 56.100 -0.125 0.000 0.968 36 R CB -0.233 30.057 30.300 -0.017 0.000 0.861 36 R HN 0.385 nan 8.270 nan 0.000 0.440 37 R N 0.773 121.223 120.500 -0.083 0.000 2.090 37 R HA -0.042 4.299 4.340 0.001 0.000 0.228 37 R C 1.955 178.215 176.300 -0.065 0.000 1.110 37 R CA 1.052 57.118 56.100 -0.056 0.000 0.973 37 R CB -0.603 29.688 30.300 -0.016 0.000 0.869 37 R HN 0.012 nan 8.270 nan 0.000 0.440 38 V N 0.879 120.770 119.914 -0.039 0.000 2.287 38 V HA -0.269 3.851 4.120 0.001 0.000 0.248 38 V C 2.195 178.229 176.094 -0.099 0.000 1.053 38 V CA 1.722 63.994 62.300 -0.047 0.000 1.027 38 V CB -0.465 31.349 31.823 -0.016 0.000 0.646 38 V HN 0.238 nan 8.190 nan 0.000 0.447 39 I N -0.057 120.438 120.570 -0.125 0.000 2.226 39 I HA -0.198 3.972 4.170 0.001 0.000 0.245 39 I C 2.489 178.398 176.117 -0.347 0.000 1.100 39 I CA 1.475 62.633 61.300 -0.236 0.000 1.374 39 I CB -1.372 36.542 38.000 -0.143 0.000 1.057 39 I HN 0.465 nan 8.210 nan 0.000 0.413 40 E N 0.796 120.854 120.200 -0.236 0.000 2.058 40 E HA -0.208 4.143 4.350 0.001 0.000 0.194 40 E C 2.414 178.834 176.600 -0.300 0.000 0.997 40 E CA 1.128 57.379 56.400 -0.247 0.000 0.801 40 E CB -0.181 29.418 29.700 -0.168 0.000 0.746 40 E HN 0.419 nan 8.360 nan 0.000 0.450 41 L N 0.604 121.663 121.223 -0.273 0.000 2.046 41 L HA -0.202 4.138 4.340 0.001 0.000 0.208 41 L C 2.488 179.168 176.870 -0.316 0.000 1.077 41 L CA 0.779 55.379 54.840 -0.400 0.000 0.747 41 L CB -0.390 41.532 42.059 -0.228 0.000 0.896 41 L HN 0.175 nan 8.230 nan 0.000 0.432 42 L N -0.210 120.941 121.223 -0.120 0.000 2.013 42 L HA -0.279 4.061 4.340 0.001 0.000 0.212 42 L C 2.708 179.569 176.870 -0.015 0.000 1.073 42 L CA 1.637 56.527 54.840 0.083 0.000 0.753 42 L CB -0.457 41.607 42.059 0.009 0.000 0.890 42 L HN 0.225 nan 8.230 nan 0.000 0.432 43 K N -0.606 119.533 120.400 -0.434 0.000 2.026 43 K HA -0.253 4.067 4.320 0.001 0.000 0.208 43 K C 2.132 178.627 176.600 -0.175 0.000 1.048 43 K CA 1.509 57.532 56.287 -0.440 0.000 0.929 43 K CB -0.208 31.950 32.500 -0.569 0.000 0.713 43 K HN 0.305 nan 8.250 nan 0.000 0.439 44 Q N -0.032 119.616 119.800 -0.254 0.000 2.061 44 Q HA -0.213 4.127 4.340 0.001 0.000 0.204 44 Q C 1.634 177.562 176.000 -0.121 0.000 0.984 44 Q CA 1.748 57.405 55.803 -0.243 0.000 0.846 44 Q CB -0.003 28.478 28.738 -0.429 0.000 0.902 44 Q HN 0.348 nan 8.270 nan 0.000 0.421 45 Y N -1.463 118.815 120.300 -0.037 0.000 2.365 45 Y HA 0.168 4.718 4.550 0.000 0.000 0.293 45 Y C 2.216 177.999 175.900 -0.195 0.000 1.119 45 Y CA 0.936 58.947 58.100 -0.149 0.000 1.203 45 Y CB -0.425 37.880 38.460 -0.259 0.000 1.026 45 Y HN 0.230 nan 8.280 nan 0.000 0.549 46 G N -1.142 107.755 108.800 0.162 0.000 2.887 46 G HA2 0.389 4.349 3.960 0.001 0.000 0.211 46 G HA3 0.389 4.349 3.960 0.001 0.000 0.211 46 G C 1.126 176.173 174.900 0.244 0.000 1.152 46 G CA 0.402 45.656 45.100 0.257 0.000 0.769 46 G HN 0.636 nan 8.290 nan 0.000 0.541 47 G N 0.166 109.081 108.800 0.191 0.000 2.575 47 G HA2 0.047 4.007 3.960 0.001 0.000 0.267 47 G HA3 0.047 4.007 3.960 0.001 0.000 0.267 47 G C 1.385 176.466 174.900 0.302 0.000 1.264 47 G CA 0.817 46.025 45.100 0.180 0.000 0.935 47 G HN 1.191 nan 8.290 nan 0.000 0.568 48 A N -1.427 121.523 122.820 0.217 0.000 2.070 48 A HA 0.116 4.436 4.320 0.001 0.000 0.220 48 A C 1.808 179.481 177.584 0.148 0.000 1.159 48 A CA 2.399 54.563 52.037 0.210 0.000 0.656 48 A CB -0.269 18.799 19.000 0.114 0.000 0.800 48 A HN 0.590 nan 8.150 nan 0.000 0.453 49 D N -0.666 119.827 120.400 0.154 0.000 2.328 49 D HA -0.053 4.587 4.640 0.001 0.000 0.226 49 D C 1.613 177.998 176.300 0.142 0.000 1.066 49 D CA 0.187 54.243 54.000 0.093 0.000 0.861 49 D CB -0.371 40.492 40.800 0.104 0.000 0.912 49 D HN 0.873 nan 8.370 nan 0.000 0.521 50 W N 1.313 122.693 121.300 0.134 0.000 2.342 50 W HA -0.151 4.511 4.660 0.002 0.000 0.297 50 W C 1.100 177.655 176.519 0.060 0.000 1.213 50 W CA 0.648 58.088 57.345 0.158 0.000 1.251 50 W CB -0.758 28.796 29.460 0.157 0.000 1.136 50 W HN 0.009 nan 8.180 nan 0.000 0.526 51 E N 1.109 120.782 120.200 -0.879 0.000 2.072 51 E HA -0.172 4.179 4.350 0.001 0.000 0.191 51 E C 2.187 178.565 176.600 -0.370 0.000 0.985 51 E CA 1.623 57.482 56.400 -0.901 0.000 0.801 51 E CB -0.231 28.868 29.700 -1.002 0.000 0.750 51 E HN 0.300 nan 8.360 nan 0.000 0.452 52 K N 0.777 121.032 120.400 -0.242 0.000 2.057 52 K HA -0.152 4.168 4.320 0.001 0.000 0.207 52 K C 1.815 178.370 176.600 -0.076 0.000 1.049 52 K CA 1.493 57.697 56.287 -0.138 0.000 0.931 52 K CB -0.006 32.444 32.500 -0.085 0.000 0.714 52 K HN 0.038 nan 8.250 nan 0.000 0.440 53 D N 0.676 121.064 120.400 -0.020 0.000 2.097 53 D HA -0.114 4.526 4.640 0.001 0.000 0.197 53 D C 1.899 178.143 176.300 -0.094 0.000 0.984 53 D CA 1.332 55.332 54.000 0.001 0.000 0.826 53 D CB -0.289 40.581 40.800 0.117 0.000 0.973 53 D HN 0.196 nan 8.370 nan 0.000 0.460 54 A N 1.071 123.830 122.820 -0.102 0.000 1.986 54 A HA -0.257 4.063 4.320 0.001 0.000 0.220 54 A C 2.071 179.630 177.584 -0.042 0.000 1.171 54 A CA 1.990 53.982 52.037 -0.075 0.000 0.640 54 A CB -0.565 18.452 19.000 0.027 0.000 0.811 54 A HN 0.223 nan 8.150 nan 0.000 0.451 55 K N 0.015 120.383 120.400 -0.053 0.000 2.057 55 K HA -0.178 4.142 4.320 0.001 0.000 0.207 55 K C 1.950 178.576 176.600 0.045 0.000 1.049 55 K CA 1.701 57.980 56.287 -0.012 0.000 0.931 55 K CB -0.186 32.226 32.500 -0.147 0.000 0.714 55 K HN 0.493 nan 8.250 nan 0.000 0.440 56 K N 0.211 120.635 120.400 0.039 0.000 2.057 56 K HA -0.119 4.201 4.320 0.001 0.000 0.207 56 K C 2.215 178.836 176.600 0.036 0.000 1.049 56 K CA 1.907 58.284 56.287 0.150 0.000 0.931 56 K CB -0.162 32.460 32.500 0.204 0.000 0.714 56 K HN 0.229 nan 8.250 nan 0.000 0.440 57 M N 0.524 120.090 119.600 -0.057 0.000 2.213 57 M HA -0.132 4.348 4.480 0.001 0.000 0.263 57 M C 2.188 178.446 176.300 -0.070 0.000 1.062 57 M CA 1.447 56.679 55.300 -0.113 0.000 1.105 57 M CB -0.401 32.111 32.600 -0.148 0.000 1.385 57 M HN 0.113 nan 8.290 nan 0.000 0.417 58 I N -0.431 120.129 120.570 -0.017 0.000 2.226 58 I HA -0.249 3.922 4.170 0.001 0.000 0.245 58 I C 2.284 178.396 176.117 -0.007 0.000 1.100 58 I CA 1.030 62.322 61.300 -0.014 0.000 1.374 58 I CB -0.351 37.669 38.000 0.034 0.000 1.057 58 I HN 0.053 nan 8.210 nan 0.000 0.413 59 V N 0.893 120.847 119.914 0.067 0.000 2.427 59 V HA -0.253 3.867 4.120 0.001 0.000 0.248 59 V C 2.341 178.459 176.094 0.039 0.000 1.051 59 V CA 1.570 63.916 62.300 0.076 0.000 1.048 59 V CB -0.488 31.442 31.823 0.178 0.000 0.666 59 V HN 0.362 nan 8.190 nan 0.000 0.456 60 L N 0.157 121.354 121.223 -0.044 0.000 2.017 60 L HA -0.143 4.197 4.340 0.001 0.000 0.208 60 L C 2.761 179.589 176.870 -0.069 0.000 1.073 60 L CA 1.636 56.391 54.840 -0.142 0.000 0.745 60 L CB -0.836 41.028 42.059 -0.326 0.000 0.894 60 L HN 0.347 nan 8.230 nan 0.000 0.432 61 A N -0.007 122.779 122.820 -0.056 0.000 1.902 61 A HA -0.150 4.170 4.320 0.001 0.000 0.217 61 A C 2.236 179.912 177.584 0.153 0.000 1.181 61 A CA 1.473 53.506 52.037 -0.006 0.000 0.623 61 A CB -0.624 18.368 19.000 -0.013 0.000 0.818 61 A HN 0.378 nan 8.150 nan 0.000 0.443 62 L N -0.730 120.562 121.223 0.114 0.000 2.179 62 L HA -0.067 4.273 4.340 0.001 0.000 0.208 62 L C 2.715 179.815 176.870 0.382 0.000 1.096 62 L CA 1.704 56.661 54.840 0.195 0.000 0.779 62 L CB -0.364 41.683 42.059 -0.021 0.000 0.922 62 L HN 0.666 nan 8.230 nan 0.000 0.443 63 T N -4.916 109.832 114.554 0.323 0.000 2.990 63 T HA 0.129 4.480 4.350 0.001 0.000 0.249 63 T C 1.850 176.845 174.700 0.492 0.000 1.039 63 T CA -0.271 62.059 62.100 0.384 0.000 1.036 63 T CB 0.359 69.351 68.868 0.207 0.000 0.994 63 T HN 0.038 nan 8.240 nan 0.000 0.489 64 R N 0.766 121.451 120.500 0.309 0.000 2.412 64 R HA 0.570 4.910 4.340 0.001 0.000 0.212 64 R C 1.327 177.399 176.300 -0.379 0.000 0.878 64 R CA 0.836 57.007 56.100 0.117 0.000 1.022 64 R CB 0.758 31.064 30.300 0.010 0.000 1.265 64 R HN 0.577 nan 8.270 nan 0.000 0.620 65 G N 0.984 109.356 108.800 -0.712 0.000 2.298 65 G HA2 -0.215 3.745 3.960 0.001 0.000 0.309 65 G HA3 -0.215 3.745 3.960 0.001 0.000 0.309 65 G C -0.692 173.896 174.900 -0.521 0.000 1.279 65 G CA -0.160 44.247 45.100 -1.156 0.000 1.042 65 G HN 0.134 nan 8.290 nan 0.000 0.480 66 N N -0.014 118.423 118.700 -0.439 0.000 2.200 66 N HA 0.226 4.966 4.740 0.001 0.000 0.224 66 N C -0.207 175.183 175.510 -0.201 0.000 1.179 66 N CA 0.224 53.126 53.050 -0.246 0.000 0.877 66 N CB 0.220 38.600 38.487 -0.179 0.000 1.072 66 N HN 0.447 nan 8.380 nan 0.000 0.519 67 K N 0.737 121.005 120.400 -0.221 0.000 2.484 67 K HA 0.307 4.627 4.320 0.001 0.000 0.226 67 K C -2.055 174.457 176.600 -0.147 0.000 1.031 67 K CA -1.738 54.453 56.287 -0.160 0.000 1.026 67 K CB 1.958 34.370 32.500 -0.147 0.000 1.412 67 K HN -0.032 nan 8.250 nan 0.000 0.492 68 P HA -0.174 nan 4.420 nan 0.000 0.215 68 P C 1.043 178.284 177.300 -0.099 0.000 1.153 68 P CA 1.069 64.091 63.100 -0.129 0.000 0.853 68 P CB 0.319 31.952 31.700 -0.113 0.000 0.788 69 R N -0.679 119.774 120.500 -0.078 0.000 2.075 69 R HA -0.043 4.297 4.340 0.001 0.000 0.232 69 R C 2.348 178.617 176.300 -0.052 0.000 1.126 69 R CA 1.059 57.125 56.100 -0.057 0.000 0.963 69 R CB -0.933 29.338 30.300 -0.047 0.000 0.858 69 R HN 0.091 nan 8.270 nan 0.000 0.435 70 R N 2.020 122.483 120.500 -0.061 0.000 2.070 70 R HA -0.077 4.264 4.340 0.001 0.000 0.233 70 R C 2.379 178.650 176.300 -0.049 0.000 1.137 70 R CA 2.018 58.087 56.100 -0.053 0.000 0.945 70 R CB -0.739 29.522 30.300 -0.065 0.000 0.845 70 R HN 0.326 nan 8.270 nan 0.000 0.430 71 M N -1.255 118.302 119.600 -0.072 0.000 2.279 71 M HA -0.078 4.403 4.480 0.001 0.000 0.264 71 M C 1.907 178.191 176.300 -0.026 0.000 1.062 71 M CA 1.829 57.095 55.300 -0.056 0.000 1.099 71 M CB -0.463 32.079 32.600 -0.096 0.000 1.394 71 M HN 0.075 nan 8.290 nan 0.000 0.426 72 M N 0.625 120.204 119.600 -0.034 0.000 2.213 72 M HA -0.112 4.369 4.480 0.001 0.000 0.263 72 M C 2.253 178.559 176.300 0.010 0.000 1.062 72 M CA 1.757 57.052 55.300 -0.008 0.000 1.105 72 M CB -0.457 32.133 32.600 -0.016 0.000 1.385 72 M HN 0.386 nan 8.290 nan 0.000 0.417 73 M N -0.249 119.353 119.600 0.003 0.000 2.108 73 M HA -0.240 4.240 4.480 0.001 0.000 0.257 73 M C 1.350 177.664 176.300 0.023 0.000 1.071 73 M CA 1.591 56.897 55.300 0.010 0.000 1.093 73 M CB -0.339 32.264 32.600 0.005 0.000 1.345 73 M HN 0.036 nan 8.290 nan 0.000 0.403 74 K N -0.353 120.067 120.400 0.033 0.000 2.437 74 K HA 0.336 4.657 4.320 0.001 0.000 0.205 74 K C 0.034 176.670 176.600 0.061 0.000 1.026 74 K CA 0.041 56.355 56.287 0.045 0.000 1.153 74 K CB 0.227 32.756 32.500 0.049 0.000 0.863 74 K HN 0.388 nan 8.250 nan 0.000 0.502 75 M N 1.105 120.743 119.600 0.064 0.000 2.227 75 M HA 0.036 4.517 4.480 0.001 0.000 0.316 75 M C 0.911 177.254 176.300 0.071 0.000 1.144 75 M CA -0.055 55.297 55.300 0.086 0.000 1.121 75 M CB 1.058 33.721 32.600 0.106 0.000 1.440 75 M HN 0.030 nan 8.290 nan 0.000 0.473 76 S N 0.792 116.538 115.700 0.076 0.000 2.580 76 S HA 0.005 4.475 4.470 0.001 0.000 0.261 76 S C 0.772 175.405 174.600 0.054 0.000 1.366 76 S CA -0.206 58.028 58.200 0.057 0.000 0.996 76 S CB 0.614 63.843 63.200 0.049 0.000 0.902 76 S HN 0.812 nan 8.310 nan 0.000 0.566 77 K N 0.439 120.863 120.400 0.039 0.000 2.057 77 K HA -0.108 4.213 4.320 0.001 0.000 0.206 77 K C 2.295 178.920 176.600 0.041 0.000 1.050 77 K CA 1.467 57.775 56.287 0.035 0.000 0.935 77 K CB -0.292 32.223 32.500 0.025 0.000 0.715 77 K HN 0.813 nan 8.250 nan 0.000 0.439 78 E N -0.453 119.768 120.200 0.036 0.000 2.051 78 E HA -0.159 4.192 4.350 0.001 0.000 0.192 78 E C 1.884 178.529 176.600 0.075 0.000 0.991 78 E CA 1.342 57.763 56.400 0.035 0.000 0.799 78 E CB -0.278 29.425 29.700 0.006 0.000 0.748 78 E HN 0.459 nan 8.360 nan 0.000 0.449 79 G N 1.670 110.529 108.800 0.098 0.000 2.586 79 G HA2 -0.330 3.631 3.960 0.001 0.000 0.218 79 G HA3 -0.330 3.631 3.960 0.001 0.000 0.218 79 G C 1.557 176.578 174.900 0.202 0.000 1.216 79 G CA 1.249 46.483 45.100 0.223 0.000 0.786 79 G HN 0.214 nan 8.290 nan 0.000 0.583 80 K N 0.723 121.192 120.400 0.115 0.000 2.074 80 K HA -0.101 4.219 4.320 0.001 0.000 0.209 80 K C 2.964 179.600 176.600 0.059 0.000 1.048 80 K CA 1.209 57.537 56.287 0.068 0.000 0.926 80 K CB -0.361 32.166 32.500 0.044 0.000 0.713 80 K HN 0.302 nan 8.250 nan 0.000 0.444 81 A N 1.187 124.045 122.820 0.064 0.000 1.858 81 A HA -0.158 4.162 4.320 0.001 0.000 0.216 81 A C 2.344 179.969 177.584 0.067 0.000 1.190 81 A CA 2.157 54.225 52.037 0.051 0.000 0.617 81 A CB -1.064 17.963 19.000 0.044 0.000 0.827 81 A HN 0.279 nan 8.150 nan 0.000 0.443 82 T N -0.212 114.409 114.554 0.110 0.000 2.684 82 T HA -0.145 4.205 4.350 0.001 0.000 0.267 82 T C 1.871 176.634 174.700 0.104 0.000 1.036 82 T CA 1.738 63.926 62.100 0.146 0.000 1.148 82 T CB -0.495 68.537 68.868 0.272 0.000 0.863 82 T HN 0.150 nan 8.240 nan 0.000 0.436 83 V N 1.369 121.320 119.914 0.062 0.000 2.427 83 V HA -0.165 3.955 4.120 0.001 0.000 0.248 83 V C 2.516 178.599 176.094 -0.019 0.000 1.051 83 V CA 2.026 64.295 62.300 -0.051 0.000 1.048 83 V CB -0.622 31.127 31.823 -0.124 0.000 0.666 83 V HN 0.577 nan 8.190 nan 0.000 0.456 84 E N 0.739 120.940 120.200 0.003 0.000 2.110 84 E HA -0.221 4.130 4.350 0.001 0.000 0.193 84 E C 2.133 178.737 176.600 0.006 0.000 0.988 84 E CA 1.512 57.911 56.400 -0.002 0.000 0.804 84 E CB -0.298 29.404 29.700 0.002 0.000 0.745 84 E HN 0.551 nan 8.360 nan 0.000 0.458 85 A N 0.781 123.616 122.820 0.024 0.000 1.969 85 A HA -0.091 4.229 4.320 0.001 0.000 0.218 85 A C 2.183 179.800 177.584 0.054 0.000 1.169 85 A CA 1.002 53.056 52.037 0.029 0.000 0.635 85 A CB -0.537 18.489 19.000 0.043 0.000 0.810 85 A HN 0.336 nan 8.150 nan 0.000 0.445 86 L N -0.601 120.675 121.223 0.088 0.000 1.994 86 L HA -0.183 4.157 4.340 0.001 0.000 0.208 86 L C 2.501 179.465 176.870 0.157 0.000 1.071 86 L CA 1.423 56.372 54.840 0.181 0.000 0.745 86 L CB -0.556 41.553 42.059 0.083 0.000 0.892 86 L HN 0.369 nan 8.230 nan 0.000 0.431 87 I N 0.186 120.783 120.570 0.045 0.000 2.118 87 I HA -0.366 3.805 4.170 0.001 0.000 0.241 87 I C 2.243 178.345 176.117 -0.026 0.000 1.070 87 I CA 1.454 62.757 61.300 0.005 0.000 1.327 87 I CB -0.485 37.498 38.000 -0.027 0.000 1.034 87 I HN 0.392 nan 8.210 nan 0.000 0.405 88 N N 0.672 119.348 118.700 -0.041 0.000 2.188 88 N HA -0.186 4.554 4.740 0.001 0.000 0.184 88 N C 1.771 177.183 175.510 -0.163 0.000 1.018 88 N CA 1.148 54.145 53.050 -0.088 0.000 0.858 88 N CB -0.293 38.154 38.487 -0.067 0.000 0.989 88 N HN 0.396 nan 8.380 nan 0.000 0.426 89 K N -0.096 120.202 120.400 -0.170 0.000 2.062 89 K HA -0.071 4.249 4.320 0.001 0.000 0.205 89 K C 0.934 177.171 176.600 -0.605 0.000 1.051 89 K CA 1.129 57.186 56.287 -0.382 0.000 0.941 89 K CB -0.020 32.218 32.500 -0.436 0.000 0.719 89 K HN 0.139 nan 8.250 nan 0.000 0.440 90 Y N 0.939 121.158 120.300 -0.135 0.000 2.458 90 Y HA 0.182 4.733 4.550 0.001 0.000 0.256 90 Y C -0.258 175.509 175.900 -0.222 0.000 1.159 90 Y CA -0.248 57.792 58.100 -0.099 0.000 1.261 90 Y CB 0.746 39.243 38.460 0.063 0.000 1.119 90 Y HN -0.079 nan 8.280 nan 0.000 0.524 91 K N 0.141 120.434 120.400 -0.178 0.000 3.244 91 K HA -0.213 4.108 4.320 0.001 0.000 0.270 91 K C -0.629 175.945 176.600 -0.043 0.000 1.016 91 K CA 0.425 56.620 56.287 -0.153 0.000 0.754 91 K CB -2.475 29.874 32.500 -0.251 0.000 1.326 91 K HN 0.449 nan 8.250 nan 0.000 0.465 92 L N 0.856 122.075 121.223 -0.007 0.000 2.453 92 L HA 0.071 4.411 4.340 0.001 0.000 0.272 92 L C 1.229 178.079 176.870 -0.034 0.000 1.182 92 L CA 0.391 55.226 54.840 -0.008 0.000 0.858 92 L CB 0.338 42.386 42.059 -0.018 0.000 1.120 92 L HN 0.031 nan 8.230 nan 0.000 0.474 93 K N 2.638 123.014 120.400 -0.041 0.000 2.316 93 K HA 0.585 4.906 4.320 0.001 0.000 0.234 93 K C -0.596 175.967 176.600 -0.062 0.000 1.054 93 K CA -0.782 55.477 56.287 -0.046 0.000 0.879 93 K CB 1.551 34.029 32.500 -0.036 0.000 1.252 93 K HN 0.476 nan 8.250 nan 0.000 0.471 94 E N -0.650 119.516 120.200 -0.056 0.000 2.299 94 E HA 0.578 4.928 4.350 0.001 0.000 0.260 94 E C 0.227 176.796 176.600 -0.052 0.000 0.944 94 E CA -0.898 55.464 56.400 -0.065 0.000 0.815 94 E CB 1.350 31.013 29.700 -0.062 0.000 1.252 94 E HN 0.688 nan 8.360 nan 0.000 0.418 95 G N 1.948 110.716 108.800 -0.053 0.000 2.509 95 G HA2 -0.296 3.664 3.960 0.001 0.000 0.259 95 G HA3 -0.296 3.664 3.960 0.001 0.000 0.259 95 G C -0.242 174.642 174.900 -0.027 0.000 1.169 95 G CA 0.204 45.287 45.100 -0.029 0.000 0.953 95 G HN 0.551 nan 8.290 nan 0.000 0.563 96 N N 2.442 121.143 118.700 0.002 0.000 2.841 96 N HA 0.523 5.263 4.740 0.001 0.000 0.257 96 N C -1.609 173.917 175.510 0.026 0.000 1.396 96 N CA -0.865 52.195 53.050 0.016 0.000 0.823 96 N CB 0.993 39.523 38.487 0.070 0.000 1.162 96 N HN 0.593 nan 8.380 nan 0.000 0.503 97 P HA 0.229 nan 4.420 nan 0.000 0.277 97 P C -0.221 177.098 177.300 0.033 0.000 1.276 97 P CA -0.324 62.782 63.100 0.011 0.000 0.788 97 P CB 0.362 32.057 31.700 -0.010 0.000 1.114 98 S N -0.191 115.531 115.700 0.037 0.000 2.572 98 S HA -0.040 4.430 4.470 0.001 0.000 0.262 98 S C 1.434 176.067 174.600 0.054 0.000 1.375 98 S CA -0.289 57.942 58.200 0.051 0.000 0.996 98 S CB 0.079 63.304 63.200 0.042 0.000 0.892 98 S HN 0.632 nan 8.310 nan 0.000 0.562 99 R N 0.343 120.885 120.500 0.070 0.000 2.237 99 R HA -0.059 4.281 4.340 0.001 0.000 0.219 99 R C -0.352 175.987 176.300 0.065 0.000 1.080 99 R CA 1.425 57.577 56.100 0.087 0.000 0.995 99 R CB -0.500 29.850 30.300 0.084 0.000 0.875 99 R HN 0.588 nan 8.270 nan 0.000 0.462 100 D N 1.113 121.542 120.400 0.048 0.000 2.491 100 D HA 0.136 4.776 4.640 0.001 0.000 0.228 100 D C -0.434 175.901 176.300 0.057 0.000 1.183 100 D CA 0.201 54.226 54.000 0.042 0.000 0.827 100 D CB 0.463 41.286 40.800 0.038 0.000 0.989 100 D HN 0.254 nan 8.370 nan 0.000 0.494 101 E N 0.650 120.873 120.200 0.039 0.000 2.227 101 E HA 0.405 4.755 4.350 0.001 0.000 0.268 101 E C 0.040 176.641 176.600 0.001 0.000 0.907 101 E CA -0.724 55.700 56.400 0.041 0.000 0.786 101 E CB 2.771 32.481 29.700 0.016 0.000 1.191 101 E HN 0.067 nan 8.360 nan 0.000 0.411 102 L N 1.585 122.831 121.223 0.037 0.000 2.334 102 L HA 0.378 4.718 4.340 0.001 0.000 0.277 102 L C 0.771 177.601 176.870 -0.066 0.000 1.075 102 L CA -0.291 54.541 54.840 -0.013 0.000 0.804 102 L CB 1.112 43.223 42.059 0.087 0.000 1.174 102 L HN 0.594 nan 8.230 nan 0.000 0.438 103 T N -1.084 113.386 114.554 -0.139 0.000 2.916 103 T HA 0.460 4.810 4.350 0.001 0.000 0.292 103 T C 1.076 175.691 174.700 -0.141 0.000 1.064 103 T CA -0.926 61.091 62.100 -0.138 0.000 1.011 103 T CB 1.275 70.044 68.868 -0.165 0.000 1.152 103 T HN 0.411 nan 8.240 nan 0.000 0.510 104 L N 1.226 122.373 121.223 -0.127 0.000 2.012 104 L HA -0.105 4.236 4.340 0.001 0.000 0.210 104 L C 3.200 180.013 176.870 -0.095 0.000 1.073 104 L CA 1.975 56.744 54.840 -0.118 0.000 0.748 104 L CB -0.806 41.176 42.059 -0.128 0.000 0.891 104 L HN 0.962 nan 8.230 nan 0.000 0.431 105 S N -0.055 115.589 115.700 -0.094 0.000 2.368 105 S HA -0.197 4.273 4.470 0.001 0.000 0.225 105 S C 2.085 176.624 174.600 -0.100 0.000 1.030 105 S CA 0.844 59.017 58.200 -0.045 0.000 0.999 105 S CB -0.349 62.831 63.200 -0.033 0.000 0.844 105 S HN 0.350 nan 8.310 nan 0.000 0.459 106 R N 0.513 120.844 120.500 -0.282 0.000 2.081 106 R HA 0.012 4.352 4.340 0.001 0.000 0.235 106 R C 2.367 178.548 176.300 -0.198 0.000 1.131 106 R CA 1.444 57.241 56.100 -0.506 0.000 0.960 106 R CB -0.819 28.958 30.300 -0.871 0.000 0.856 106 R HN 0.365 nan 8.270 nan 0.000 0.436 107 V N 1.062 120.898 119.914 -0.130 0.000 2.295 107 V HA -0.262 3.858 4.120 0.001 0.000 0.246 107 V C 2.466 178.568 176.094 0.014 0.000 1.049 107 V CA 2.025 64.299 62.300 -0.043 0.000 1.024 107 V CB -0.759 31.027 31.823 -0.063 0.000 0.648 107 V HN 0.419 nan 8.190 nan 0.000 0.447 108 A N -0.100 122.721 122.820 0.003 0.000 1.908 108 A HA -0.130 4.190 4.320 0.001 0.000 0.218 108 A C 2.384 180.021 177.584 0.088 0.000 1.181 108 A CA 2.214 54.262 52.037 0.017 0.000 0.627 108 A CB -0.718 18.274 19.000 -0.012 0.000 0.818 108 A HN 0.585 nan 8.150 nan 0.000 0.445 109 A N -0.451 122.450 122.820 0.135 0.000 1.929 109 A HA 0.296 4.616 4.320 0.001 0.000 0.216 109 A C 2.422 180.131 177.584 0.210 0.000 1.176 109 A CA 1.661 53.821 52.037 0.205 0.000 0.628 109 A CB -0.824 18.349 19.000 0.287 0.000 0.816 109 A HN 1.021 nan 8.150 nan 0.000 0.444 110 A N -0.715 122.212 122.820 0.178 0.000 2.066 110 A HA 0.209 4.529 4.320 0.001 0.000 0.218 110 A C 1.402 179.170 177.584 0.308 0.000 1.157 110 A CA 0.846 52.973 52.037 0.151 0.000 0.670 110 A CB -0.333 18.696 19.000 0.049 0.000 0.804 110 A HN 0.417 nan 8.150 nan 0.000 0.453 111 L N -0.556 120.796 121.223 0.214 0.000 3.108 111 L HA 0.283 4.623 4.340 0.001 0.000 0.251 111 L C 1.882 178.809 176.870 0.096 0.000 1.315 111 L CA 0.044 54.997 54.840 0.189 0.000 1.048 111 L CB 0.245 42.406 42.059 0.169 0.000 1.432 111 L HN 0.326 nan 8.230 nan 0.000 0.543 112 A N 0.572 123.450 122.820 0.097 0.000 1.948 112 A HA -0.162 4.158 4.320 0.001 0.000 0.220 112 A C 2.310 179.842 177.584 -0.087 0.000 1.177 112 A CA 2.021 54.073 52.037 0.026 0.000 0.636 112 A CB -0.667 18.356 19.000 0.039 0.000 0.815 112 A HN 0.541 nan 8.150 nan 0.000 0.449 113 G N -0.771 107.864 108.800 -0.274 0.000 2.422 113 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 113 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 113 G C 1.788 176.649 174.900 -0.065 0.000 1.146 113 G CA 0.944 45.723 45.100 -0.535 0.000 0.769 113 G HN 0.607 nan 8.290 nan 0.000 0.547 114 R N -0.432 120.070 120.500 0.004 0.000 2.062 114 R HA 0.042 4.383 4.340 0.001 0.000 0.226 114 R C 2.865 179.153 176.300 -0.020 0.000 1.125 114 R CA 1.391 57.534 56.100 0.072 0.000 0.966 114 R CB -0.706 29.659 30.300 0.109 0.000 0.861 114 R HN 0.221 nan 8.270 nan 0.000 0.433 115 T N 0.634 115.153 114.554 -0.058 0.000 2.665 115 T HA -0.212 4.139 4.350 0.001 0.000 0.268 115 T C 2.043 176.608 174.700 -0.226 0.000 1.035 115 T CA 1.481 63.483 62.100 -0.163 0.000 1.151 115 T CB -0.354 68.422 68.868 -0.153 0.000 0.862 115 T HN 0.353 nan 8.240 nan 0.000 0.438 116 C N 0.921 120.134 119.300 -0.145 0.000 2.457 116 C HA 0.020 4.480 4.460 0.001 0.000 0.278 116 C C 2.875 177.635 174.990 -0.384 0.000 1.309 116 C CA 0.348 59.244 59.018 -0.204 0.000 1.735 116 C CB -0.964 26.754 27.740 -0.037 0.000 1.992 116 C HN 0.507 nan 8.230 nan 0.000 0.493 117 Q N 1.793 121.423 119.800 -0.283 0.000 2.170 117 Q HA -0.022 4.319 4.340 0.001 0.000 0.203 117 Q C 2.120 177.909 176.000 -0.351 0.000 0.976 117 Q CA 2.021 57.685 55.803 -0.233 0.000 0.858 117 Q CB -0.474 28.311 28.738 0.079 0.000 0.907 117 Q HN 0.600 nan 8.270 nan 0.000 0.433 118 A N -0.084 122.438 122.820 -0.497 0.000 2.070 118 A HA -0.084 4.237 4.320 0.001 0.000 0.220 118 A C 1.957 179.203 177.584 -0.563 0.000 1.159 118 A CA 1.054 52.569 52.037 -0.871 0.000 0.656 118 A CB -0.621 17.567 19.000 -1.353 0.000 0.800 118 A HN 0.458 nan 8.150 nan 0.000 0.453 119 L N -0.683 120.264 121.223 -0.461 0.000 2.275 119 L HA -0.131 4.209 4.340 0.001 0.000 0.215 119 L C 2.345 179.013 176.870 -0.337 0.000 1.119 119 L CA 0.533 55.157 54.840 -0.361 0.000 0.790 119 L CB -0.499 41.349 42.059 -0.352 0.000 0.919 119 L HN 0.230 nan 8.230 nan 0.000 0.443 120 V N -0.726 118.929 119.914 -0.432 0.000 2.343 120 V HA -0.239 3.881 4.120 0.001 0.000 0.247 120 V C 2.270 178.265 176.094 -0.165 0.000 1.051 120 V CA 1.562 63.665 62.300 -0.329 0.000 1.036 120 V CB -0.116 31.497 31.823 -0.351 0.000 0.654 120 V HN 0.229 nan 8.190 nan 0.000 0.451 121 V N -0.951 118.872 119.914 -0.152 0.000 2.725 121 V HA 0.037 4.157 4.120 0.001 0.000 0.247 121 V C 1.745 177.857 176.094 0.031 0.000 1.058 121 V CA 1.092 63.369 62.300 -0.039 0.000 1.080 121 V CB -0.078 31.745 31.823 0.000 0.000 0.713 121 V HN 0.424 nan 8.190 nan 0.000 0.465 122 L N -0.213 120.989 121.223 -0.035 0.000 2.628 122 L HA 0.130 4.470 4.340 0.001 0.000 0.229 122 L C 2.326 179.313 176.870 0.196 0.000 1.137 122 L CA 0.353 55.248 54.840 0.091 0.000 0.909 122 L CB -0.089 41.907 42.059 -0.104 0.000 1.137 122 L HN 0.323 nan 8.230 nan 0.000 0.470 123 S N 0.762 116.511 115.700 0.082 0.000 2.380 123 S HA -0.222 4.248 4.470 0.001 0.000 0.229 123 S C 1.742 176.389 174.600 0.078 0.000 1.043 123 S CA 1.623 59.849 58.200 0.043 0.000 1.038 123 S CB 0.025 63.222 63.200 -0.004 0.000 0.872 123 S HN 0.434 nan 8.310 nan 0.000 0.456 124 E N -0.805 119.445 120.200 0.083 0.000 2.502 124 E HA 0.002 4.352 4.350 0.001 0.000 0.194 124 E C 0.822 177.366 176.600 -0.093 0.000 1.062 124 E CA 0.244 56.618 56.400 -0.044 0.000 0.867 124 E CB -0.155 29.460 29.700 -0.143 0.000 0.888 124 E HN 0.791 nan 8.360 nan 0.000 0.510 125 W N 0.515 121.819 121.300 0.008 0.000 3.211 125 W HA 0.217 4.876 4.660 -0.001 0.000 0.292 125 W C 0.640 177.183 176.519 0.041 0.000 1.268 125 W CA -0.317 57.048 57.345 0.034 0.000 1.702 125 W CB 0.168 29.659 29.460 0.051 0.000 1.092 125 W HN -0.137 nan 8.180 nan 0.000 0.643 126 L N 1.530 122.886 121.223 0.221 0.000 2.439 126 L HA 0.206 4.547 4.340 0.001 0.000 0.261 126 L C -0.840 176.049 176.870 0.031 0.000 1.153 126 L CA -1.873 53.049 54.840 0.137 0.000 0.808 126 L CB 0.128 42.263 42.059 0.125 0.000 1.126 126 L HN -0.342 nan 8.230 nan 0.000 0.460 127 P HA -0.135 nan 4.420 nan 0.000 0.215 127 P C -0.089 177.173 177.300 -0.064 0.000 1.157 127 P CA 1.037 63.998 63.100 -0.231 0.000 0.874 127 P CB 0.145 31.540 31.700 -0.509 0.000 0.790 128 V N -0.053 119.913 119.914 0.086 0.000 2.384 128 V HA 0.249 4.369 4.120 0.001 0.000 0.287 128 V C 0.616 176.757 176.094 0.078 0.000 1.020 128 V CA -0.654 61.690 62.300 0.074 0.000 0.850 128 V CB 0.996 32.883 31.823 0.105 0.000 0.987 128 V HN 0.108 nan 8.190 nan 0.000 0.436 129 T N 1.942 116.510 114.554 0.024 0.000 2.874 129 T HA 0.398 4.749 4.350 0.001 0.000 0.281 129 T C 1.503 176.208 174.700 0.009 0.000 0.994 129 T CA 0.209 62.318 62.100 0.016 0.000 1.015 129 T CB 1.616 70.477 68.868 -0.012 0.000 1.028 129 T HN 0.714 nan 8.240 nan 0.000 0.523 130 G N 0.465 109.271 108.800 0.011 0.000 2.422 130 G HA2 -0.138 3.822 3.960 0.001 0.000 0.218 130 G HA3 -0.138 3.822 3.960 0.001 0.000 0.218 130 G C 1.440 176.348 174.900 0.014 0.000 1.146 130 G CA 1.090 46.203 45.100 0.021 0.000 0.769 130 G HN 0.792 nan 8.290 nan 0.000 0.547 131 T N 0.980 115.533 114.554 -0.002 0.000 2.746 131 T HA -0.120 4.230 4.350 0.001 0.000 0.267 131 T C 2.633 177.325 174.700 -0.014 0.000 1.039 131 T CA 1.762 63.857 62.100 -0.008 0.000 1.142 131 T CB -0.496 68.361 68.868 -0.019 0.000 0.866 131 T HN 0.288 nan 8.240 nan 0.000 0.444 132 T N 2.593 117.133 114.554 -0.024 0.000 2.708 132 T HA -0.059 4.292 4.350 0.001 0.000 0.266 132 T C 2.062 176.730 174.700 -0.053 0.000 1.037 132 T CA 1.005 63.084 62.100 -0.035 0.000 1.146 132 T CB -0.298 68.548 68.868 -0.038 0.000 0.865 132 T HN 0.156 nan 8.240 nan 0.000 0.435 133 M N 1.716 121.269 119.600 -0.079 0.000 2.144 133 M HA -0.105 4.375 4.480 0.001 0.000 0.260 133 M C 1.755 178.021 176.300 -0.055 0.000 1.067 133 M CA 1.286 56.488 55.300 -0.165 0.000 1.095 133 M CB -1.277 31.130 32.600 -0.321 0.000 1.365 133 M HN 0.167 nan 8.290 nan 0.000 0.406 134 D N -0.107 120.300 120.400 0.012 0.000 2.218 134 D HA -0.066 4.575 4.640 0.001 0.000 0.204 134 D C 2.038 178.352 176.300 0.022 0.000 0.976 134 D CA 1.413 55.439 54.000 0.044 0.000 0.853 134 D CB -0.488 40.335 40.800 0.038 0.000 0.939 134 D HN 0.478 nan 8.370 nan 0.000 0.481 135 G N 0.364 109.164 108.800 -0.000 0.000 2.443 135 G HA2 -0.148 3.812 3.960 0.001 0.000 0.219 135 G HA3 -0.148 3.812 3.960 0.001 0.000 0.219 135 G C 1.669 176.568 174.900 -0.002 0.000 1.131 135 G CA 0.234 45.331 45.100 -0.004 0.000 0.775 135 G HN 0.276 nan 8.290 nan 0.000 0.547 136 L N -0.785 120.431 121.223 -0.011 0.000 2.249 136 L HA 0.282 4.622 4.340 0.001 0.000 0.207 136 L C 0.964 177.855 176.870 0.035 0.000 1.090 136 L CA 0.376 55.213 54.840 -0.005 0.000 0.802 136 L CB 0.263 42.297 42.059 -0.043 0.000 0.947 136 L HN 0.194 nan 8.230 nan 0.000 0.453 137 S N -1.080 114.657 115.700 0.061 0.000 2.592 137 S HA 0.409 4.880 4.470 0.001 0.000 0.275 137 S C -2.707 171.963 174.600 0.117 0.000 1.169 137 S CA -1.026 57.239 58.200 0.108 0.000 0.958 137 S CB 1.655 64.964 63.200 0.182 0.000 1.095 137 S HN -0.264 nan 8.310 nan 0.000 0.471 138 P HA 0.252 nan 4.420 nan 0.000 0.265 138 P C -0.076 177.267 177.300 0.071 0.000 1.193 138 P CA 1.016 64.154 63.100 0.064 0.000 0.765 138 P CB 0.481 32.206 31.700 0.042 0.000 0.823 139 A N 2.163 125.021 122.820 0.063 0.000 2.739 139 A HA -0.260 4.061 4.320 0.001 0.000 0.296 139 A C 0.064 177.673 177.584 0.043 0.000 1.488 139 A CA 0.161 52.223 52.037 0.042 0.000 0.746 139 A CB -2.732 16.277 19.000 0.015 0.000 1.047 139 A HN 0.534 nan 8.150 nan 0.000 0.477 140 Y N 0.279 120.569 120.300 -0.018 0.000 2.620 140 Y HA 0.391 4.939 4.550 -0.004 0.000 0.330 140 Y C -1.912 173.956 175.900 -0.053 0.000 1.186 140 Y CA -0.704 57.379 58.100 -0.028 0.000 1.467 140 Y CB 0.572 39.019 38.460 -0.022 0.000 1.262 140 Y HN 0.375 nan 8.280 nan 0.000 0.550 141 P HA 0.123 nan 4.420 nan 0.000 0.276 141 P C -0.168 176.933 177.300 -0.331 0.000 1.264 141 P CA -0.199 62.639 63.100 -0.437 0.000 0.769 141 P CB 0.960 32.389 31.700 -0.452 0.000 0.840 142 R N 2.100 122.489 120.500 -0.186 0.000 2.105 142 R HA -0.152 4.188 4.340 0.001 0.000 0.239 142 R C 1.496 177.590 176.300 -0.343 0.000 1.135 142 R CA 1.566 57.535 56.100 -0.218 0.000 0.967 142 R CB -1.564 28.575 30.300 -0.267 0.000 0.861 142 R HN 0.647 nan 8.270 nan 0.000 0.442 143 H N -0.541 118.331 119.070 -0.330 0.000 2.541 143 H HA 0.021 4.578 4.556 0.001 0.000 0.289 143 H C 1.465 176.548 175.328 -0.409 0.000 1.054 143 H CA 1.230 57.027 56.048 -0.419 0.000 1.250 143 H CB -0.119 29.346 29.762 -0.495 0.000 1.369 143 H HN 0.101 nan 8.280 nan 0.000 0.578 144 M N -0.534 118.801 119.600 -0.443 0.000 2.428 144 M HA 0.096 4.576 4.480 0.001 0.000 0.239 144 M C 0.367 176.409 176.300 -0.429 0.000 1.121 144 M CA 0.364 55.261 55.300 -0.671 0.000 1.019 144 M CB 0.447 32.638 32.600 -0.681 0.000 1.485 144 M HN 0.189 nan 8.290 nan 0.000 0.484 145 M N 0.825 120.114 119.600 -0.518 0.000 3.376 145 M HA 0.119 4.599 4.480 0.001 0.000 0.218 145 M C -0.348 175.365 176.300 -0.979 0.000 1.295 145 M CA 0.417 55.057 55.300 -1.100 0.000 1.386 145 M CB -0.565 31.724 32.600 -0.519 0.000 1.205 145 M HN 0.096 nan 8.290 nan 0.000 0.496 146 H N -1.222 117.382 119.070 -0.777 0.000 3.112 146 H HA 0.172 4.728 4.556 -0.000 0.000 0.347 146 H C -2.653 172.753 175.328 0.130 0.000 1.188 146 H CA -1.021 54.861 56.048 -0.275 0.000 1.240 146 H CB 2.600 32.271 29.762 -0.152 0.000 1.920 146 H HN -0.098 nan 8.280 nan 0.000 0.535 147 P HA -0.172 nan 4.420 nan 0.000 0.219 147 P C 1.396 178.806 177.300 0.183 0.000 1.146 147 P CA 2.043 65.192 63.100 0.082 0.000 0.808 147 P CB 0.160 31.795 31.700 -0.108 0.000 0.779 148 S N -1.542 114.269 115.700 0.185 0.000 2.474 148 S HA -0.177 4.293 4.470 0.001 0.000 0.235 148 S C 1.784 176.487 174.600 0.171 0.000 0.997 148 S CA 0.353 58.707 58.200 0.256 0.000 0.949 148 S CB -1.750 61.672 63.200 0.370 0.000 0.766 148 S HN 0.080 nan 8.310 nan 0.000 0.517 149 F N 3.122 123.095 119.950 0.038 0.000 2.192 149 F HA -0.078 4.451 4.527 0.003 0.000 0.301 149 F C 2.363 178.058 175.800 -0.175 0.000 1.079 149 F CA 0.839 58.775 58.000 -0.107 0.000 1.303 149 F CB -0.845 37.996 39.000 -0.266 0.000 1.024 149 F HN 0.311 nan 8.300 nan 0.000 0.494 150 A N 0.362 123.041 122.820 -0.235 0.000 2.032 150 A HA -0.113 4.208 4.320 0.001 0.000 0.221 150 A C 2.390 179.845 177.584 -0.215 0.000 1.165 150 A CA 1.552 53.459 52.037 -0.216 0.000 0.645 150 A CB -1.810 17.234 19.000 0.074 0.000 0.807 150 A HN 0.524 nan 8.150 nan 0.000 0.453 151 G N -1.939 106.776 108.800 -0.140 0.000 2.848 151 G HA2 0.069 4.029 3.960 0.001 0.000 0.208 151 G HA3 0.069 4.029 3.960 0.001 0.000 0.208 151 G C 1.131 175.932 174.900 -0.165 0.000 1.152 151 G CA 0.616 45.673 45.100 -0.072 0.000 0.789 151 G HN 0.390 nan 8.290 nan 0.000 0.531 152 M N 0.619 119.993 119.600 -0.377 0.000 2.382 152 M HA 0.217 4.697 4.480 0.001 0.000 0.247 152 M C 0.301 176.366 176.300 -0.392 0.000 1.104 152 M CA 0.204 55.275 55.300 -0.382 0.000 1.030 152 M CB 0.826 33.159 32.600 -0.445 0.000 1.424 152 M HN -0.144 nan 8.290 nan 0.000 0.486 153 V N 2.349 121.999 119.914 -0.440 0.000 2.455 153 V HA 0.048 4.169 4.120 0.001 0.000 0.273 153 V C 0.028 176.047 176.094 -0.125 0.000 1.045 153 V CA -0.690 61.442 62.300 -0.279 0.000 0.976 153 V CB 0.793 32.481 31.823 -0.224 0.000 0.993 153 V HN 0.156 nan 8.190 nan 0.000 0.475 154 D N 8.335 128.681 120.400 -0.089 0.000 2.336 154 D HA 0.192 4.833 4.640 0.001 0.000 0.249 154 D C -1.118 175.105 176.300 -0.127 0.000 1.213 154 D CA -2.131 51.815 54.000 -0.090 0.000 0.870 154 D CB 1.690 42.442 40.800 -0.080 0.000 1.076 154 D HN 0.281 nan 8.370 nan 0.000 0.483 155 P HA -0.080 nan 4.420 nan 0.000 0.237 155 P C 0.676 177.860 177.300 -0.193 0.000 1.178 155 P CA 0.441 63.463 63.100 -0.130 0.000 0.766 155 P CB 0.142 31.803 31.700 -0.065 0.000 0.876 156 S N -1.339 114.149 115.700 -0.353 0.000 2.575 156 S HA 0.113 4.584 4.470 0.001 0.000 0.215 156 S C 0.827 175.347 174.600 -0.134 0.000 0.966 156 S CA -0.461 57.574 58.200 -0.276 0.000 0.911 156 S CB -1.079 61.868 63.200 -0.421 0.000 0.780 156 S HN 0.009 nan 8.310 nan 0.000 0.514 157 L N 2.394 123.566 121.223 -0.085 0.000 2.525 157 L HA 0.209 4.549 4.340 0.001 0.000 0.278 157 L C -2.119 174.743 176.870 -0.013 0.000 1.218 157 L CA -1.582 53.262 54.840 0.006 0.000 0.878 157 L CB -0.325 41.777 42.059 0.071 0.000 1.127 157 L HN 0.058 nan 8.230 nan 0.000 0.492 158 P HA -0.108 nan 4.420 nan 0.000 0.263 158 P C 0.827 178.052 177.300 -0.126 0.000 1.168 158 P CA 0.516 63.520 63.100 -0.161 0.000 0.759 158 P CB 0.597 32.049 31.700 -0.415 0.000 0.782 159 G N 2.774 111.514 108.800 -0.101 0.000 2.503 159 G HA2 -0.293 3.667 3.960 0.001 0.000 0.221 159 G HA3 -0.293 3.667 3.960 0.001 0.000 0.221 159 G C 1.055 175.946 174.900 -0.014 0.000 1.131 159 G CA 0.780 45.855 45.100 -0.042 0.000 0.756 159 G HN 0.426 nan 8.290 nan 0.000 0.572 160 D N -0.653 119.708 120.400 -0.065 0.000 2.178 160 D HA -0.046 4.595 4.640 0.001 0.000 0.202 160 D C 2.130 178.534 176.300 0.172 0.000 0.974 160 D CA 0.613 54.623 54.000 0.016 0.000 0.841 160 D CB -0.186 40.593 40.800 -0.034 0.000 0.953 160 D HN 0.351 nan 8.370 nan 0.000 0.478 161 Y N 0.429 120.743 120.300 0.022 0.000 2.220 161 Y HA -0.006 4.545 4.550 0.002 0.000 0.291 161 Y C 2.180 178.101 175.900 0.034 0.000 1.129 161 Y CA -0.137 57.978 58.100 0.024 0.000 1.161 161 Y CB -1.020 37.447 38.460 0.012 0.000 0.997 161 Y HN -0.044 nan 8.280 nan 0.000 0.522 162 L N 0.568 121.902 121.223 0.185 0.000 2.017 162 L HA -0.170 4.170 4.340 0.001 0.000 0.208 162 L C 2.410 179.352 176.870 0.121 0.000 1.073 162 L CA 1.734 56.645 54.840 0.118 0.000 0.745 162 L CB -0.582 41.517 42.059 0.066 0.000 0.894 162 L HN -0.001 nan 8.230 nan 0.000 0.432 163 R N -0.734 119.834 120.500 0.114 0.000 2.091 163 R HA -0.150 4.190 4.340 0.001 0.000 0.238 163 R C 2.223 178.604 176.300 0.135 0.000 1.136 163 R CA 1.322 57.493 56.100 0.117 0.000 0.959 163 R CB -0.621 29.740 30.300 0.102 0.000 0.856 163 R HN 0.561 nan 8.270 nan 0.000 0.437 164 A N 1.390 124.295 122.820 0.141 0.000 1.877 164 A HA -0.158 4.162 4.320 0.001 0.000 0.216 164 A C 2.098 179.755 177.584 0.121 0.000 1.186 164 A CA 1.171 53.286 52.037 0.130 0.000 0.620 164 A CB -0.425 18.648 19.000 0.123 0.000 0.822 164 A HN 0.119 nan 8.150 nan 0.000 0.443 165 I N -0.122 120.528 120.570 0.133 0.000 2.163 165 I HA -0.238 3.932 4.170 0.001 0.000 0.243 165 I C 2.491 178.728 176.117 0.200 0.000 1.085 165 I CA 1.424 62.818 61.300 0.157 0.000 1.347 165 I CB -1.079 37.034 38.000 0.188 0.000 1.044 165 I HN 0.319 nan 8.210 nan 0.000 0.408 166 L N -0.078 121.259 121.223 0.191 0.000 2.072 166 L HA -0.189 4.151 4.340 0.001 0.000 0.205 166 L C 2.253 179.195 176.870 0.120 0.000 1.079 166 L CA 1.084 56.051 54.840 0.212 0.000 0.752 166 L CB -0.657 41.510 42.059 0.179 0.000 0.906 166 L HN 0.189 nan 8.230 nan 0.000 0.436 167 D N 0.567 121.019 120.400 0.087 0.000 2.104 167 D HA -0.192 4.449 4.640 0.001 0.000 0.194 167 D C 2.220 178.496 176.300 -0.039 0.000 0.994 167 D CA 1.652 55.661 54.000 0.015 0.000 0.830 167 D CB -0.050 40.869 40.800 0.198 0.000 0.959 167 D HN 0.289 nan 8.370 nan 0.000 0.452 168 A N 0.226 123.094 122.820 0.078 0.000 1.908 168 A HA -0.252 4.068 4.320 0.001 0.000 0.218 168 A C 2.077 179.752 177.584 0.151 0.000 1.181 168 A CA 2.160 54.262 52.037 0.109 0.000 0.627 168 A CB -0.962 18.053 19.000 0.024 0.000 0.818 168 A HN 0.375 nan 8.150 nan 0.000 0.445 169 H N 0.002 119.067 119.070 -0.008 0.000 2.423 169 H HA 0.011 4.566 4.556 -0.001 0.000 0.297 169 H C 2.048 177.354 175.328 -0.037 0.000 1.075 169 H CA 1.733 57.786 56.048 0.009 0.000 1.342 169 H CB -0.119 29.681 29.762 0.063 0.000 1.395 169 H HN 0.383 nan 8.280 nan 0.000 0.530 170 S N -0.012 115.501 115.700 -0.312 0.000 2.447 170 S HA -0.068 4.402 4.470 0.001 0.000 0.233 170 S C 2.011 176.261 174.600 -0.583 0.000 1.006 170 S CA 0.756 58.570 58.200 -0.645 0.000 0.957 170 S CB -0.266 62.446 63.200 -0.812 0.000 0.773 170 S HN 0.339 nan 8.310 nan 0.000 0.507 171 L N 1.118 122.160 121.223 -0.302 0.000 2.012 171 L HA -0.113 4.227 4.340 0.001 0.000 0.210 171 L C 2.071 178.851 176.870 -0.149 0.000 1.073 171 L CA 1.809 56.650 54.840 0.001 0.000 0.748 171 L CB -0.886 41.250 42.059 0.129 0.000 0.891 171 L HN 0.442 nan 8.230 nan 0.000 0.431 172 Y N -0.660 119.444 120.300 -0.325 0.000 2.181 172 Y HA -0.224 4.327 4.550 0.000 0.000 0.288 172 Y C 2.144 177.843 175.900 -0.335 0.000 1.146 172 Y CA 1.875 59.755 58.100 -0.367 0.000 1.164 172 Y CB -0.375 37.905 38.460 -0.301 0.000 0.982 172 Y HN 0.170 nan 8.280 nan 0.000 0.515 173 L N -0.358 120.385 121.223 -0.800 0.000 2.042 173 L HA -0.230 4.110 4.340 0.001 0.000 0.210 173 L C 2.505 178.912 176.870 -0.772 0.000 1.076 173 L CA 1.272 55.491 54.840 -1.034 0.000 0.749 173 L CB -0.880 40.168 42.059 -1.686 0.000 0.893 173 L HN 0.369 nan 8.230 nan 0.000 0.432 174 L N -0.158 120.758 121.223 -0.512 0.000 1.990 174 L HA -0.270 4.071 4.340 0.001 0.000 0.213 174 L C 2.735 179.546 176.870 -0.098 0.000 1.072 174 L CA 1.897 56.710 54.840 -0.046 0.000 0.755 174 L CB -0.731 41.420 42.059 0.154 0.000 0.889 174 L HN 0.264 nan 8.230 nan 0.000 0.432 175 Q N -1.054 118.645 119.800 -0.168 0.000 2.050 175 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 175 Q C 2.256 178.172 176.000 -0.140 0.000 0.980 175 Q CA 2.103 57.821 55.803 -0.141 0.000 0.840 175 Q CB -1.084 27.563 28.738 -0.152 0.000 0.898 175 Q HN 0.585 nan 8.270 nan 0.000 0.424 176 F N 1.742 121.417 119.950 -0.459 0.000 2.134 176 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 176 F C 2.247 177.949 175.800 -0.163 0.000 1.097 176 F CA 1.388 59.145 58.000 -0.405 0.000 1.264 176 F CB -0.175 38.351 39.000 -0.791 0.000 1.001 176 F HN -0.049 nan 8.300 nan 0.000 0.479 177 S N 0.332 115.999 115.700 -0.054 0.000 2.359 177 S HA -0.211 4.259 4.470 0.001 0.000 0.224 177 S C 1.985 176.546 174.600 -0.066 0.000 1.035 177 S CA 1.558 59.747 58.200 -0.017 0.000 1.018 177 S CB -0.335 62.846 63.200 -0.032 0.000 0.876 177 S HN 0.383 nan 8.310 nan 0.000 0.448 178 R N 0.231 120.687 120.500 -0.073 0.000 2.115 178 R HA 0.025 4.365 4.340 0.001 0.000 0.230 178 R C 2.131 178.374 176.300 -0.096 0.000 1.111 178 R CA 0.826 56.889 56.100 -0.063 0.000 0.976 178 R CB -0.317 29.955 30.300 -0.047 0.000 0.870 178 R HN 0.235 nan 8.270 nan 0.000 0.445 179 V N 1.329 121.150 119.914 -0.156 0.000 2.323 179 V HA -0.194 3.926 4.120 0.001 0.000 0.244 179 V C 2.113 178.074 176.094 -0.222 0.000 1.041 179 V CA 1.823 64.010 62.300 -0.188 0.000 1.025 179 V CB -0.328 31.357 31.823 -0.230 0.000 0.656 179 V HN 0.332 nan 8.190 nan 0.000 0.451 180 I N -0.847 119.525 120.570 -0.331 0.000 2.353 180 I HA 0.002 4.172 4.170 0.001 0.000 0.248 180 I C 1.083 177.159 176.117 -0.069 0.000 1.119 180 I CA 1.466 62.610 61.300 -0.260 0.000 1.417 180 I CB -0.346 37.396 38.000 -0.430 0.000 1.078 180 I HN 0.243 nan 8.210 nan 0.000 0.421 181 N N 1.098 119.768 118.700 -0.050 0.000 2.706 181 N HA 0.334 5.074 4.740 0.001 0.000 0.240 181 N C -2.080 173.427 175.510 -0.005 0.000 1.039 181 N CA -2.636 50.418 53.050 0.007 0.000 0.888 181 N CB 1.055 39.573 38.487 0.051 0.000 1.128 181 N HN -0.083 nan 8.380 nan 0.000 0.512 182 P HA -0.082 nan 4.420 nan 0.000 0.220 182 P C 0.651 177.950 177.300 -0.001 0.000 1.144 182 P CA 0.960 64.056 63.100 -0.007 0.000 0.800 182 P CB 0.319 32.018 31.700 -0.001 0.000 0.772 183 N N -0.639 118.065 118.700 0.007 0.000 2.453 183 N HA -0.063 4.678 4.740 0.001 0.000 0.183 183 N C 1.287 176.799 175.510 0.004 0.000 1.041 183 N CA 0.986 54.041 53.050 0.008 0.000 0.900 183 N CB -0.257 38.239 38.487 0.016 0.000 0.961 183 N HN 0.318 nan 8.380 nan 0.000 0.443 184 L N -0.062 121.162 121.223 0.002 0.000 2.640 184 L HA 0.233 4.574 4.340 0.001 0.000 0.230 184 L C 2.024 178.889 176.870 -0.008 0.000 1.123 184 L CA -0.102 54.737 54.840 -0.002 0.000 0.900 184 L CB 0.073 42.134 42.059 0.003 0.000 1.146 184 L HN -0.087 nan 8.230 nan 0.000 0.484 185 R N 1.009 121.501 120.500 -0.012 0.000 2.105 185 R HA -0.082 4.259 4.340 0.001 0.000 0.239 185 R C 1.935 178.226 176.300 -0.014 0.000 1.135 185 R CA 1.447 57.537 56.100 -0.017 0.000 0.967 185 R CB -0.335 29.953 30.300 -0.020 0.000 0.861 185 R HN 0.368 nan 8.270 nan 0.000 0.442 186 G N 0.427 109.220 108.800 -0.011 0.000 3.314 186 G HA2 0.026 3.986 3.960 0.001 0.000 0.238 186 G HA3 0.026 3.986 3.960 0.001 0.000 0.238 186 G C 0.210 175.103 174.900 -0.012 0.000 1.184 186 G CA -0.327 44.766 45.100 -0.011 0.000 0.806 186 G HN -0.033 nan 8.290 nan 0.000 0.536 187 R N 0.239 120.732 120.500 -0.012 0.000 2.782 187 R HA 0.460 4.801 4.340 0.001 0.000 0.258 187 R C 0.506 176.797 176.300 -0.015 0.000 1.055 187 R CA -0.346 55.746 56.100 -0.013 0.000 1.065 187 R CB 0.510 30.802 30.300 -0.014 0.000 1.172 187 R HN 0.215 nan 8.270 nan 0.000 0.510 188 T N -2.177 112.365 114.554 -0.020 0.000 2.828 188 T HA 0.116 4.467 4.350 0.001 0.000 0.290 188 T C 1.241 175.927 174.700 -0.023 0.000 1.019 188 T CA -0.615 61.470 62.100 -0.025 0.000 1.031 188 T CB 1.113 69.963 68.868 -0.031 0.000 1.001 188 T HN 0.575 nan 8.240 nan 0.000 0.531 189 K N 0.449 120.833 120.400 -0.027 0.000 2.103 189 K HA -0.190 4.131 4.320 0.001 0.000 0.207 189 K C 1.921 178.501 176.600 -0.034 0.000 1.048 189 K CA 1.794 58.072 56.287 -0.015 0.000 0.930 189 K CB -0.169 32.292 32.500 -0.066 0.000 0.716 189 K HN 0.736 nan 8.250 nan 0.000 0.444 190 E N 0.618 120.784 120.200 -0.056 0.000 2.072 190 E HA -0.151 4.199 4.350 0.001 0.000 0.191 190 E C 1.816 178.362 176.600 -0.089 0.000 0.985 190 E CA 1.508 57.866 56.400 -0.070 0.000 0.801 190 E CB 0.043 29.710 29.700 -0.056 0.000 0.750 190 E HN 0.409 nan 8.360 nan 0.000 0.452 191 E N 0.153 120.312 120.200 -0.068 0.000 2.072 191 E HA -0.126 4.224 4.350 0.001 0.000 0.191 191 E C 2.071 178.615 176.600 -0.093 0.000 0.985 191 E CA 1.075 57.434 56.400 -0.069 0.000 0.801 191 E CB 0.068 29.742 29.700 -0.042 0.000 0.750 191 E HN 0.060 nan 8.360 nan 0.000 0.452 192 V N 1.379 121.247 119.914 -0.077 0.000 2.307 192 V HA -0.245 3.875 4.120 0.001 0.000 0.245 192 V C 2.347 178.267 176.094 -0.290 0.000 1.045 192 V CA 1.767 64.025 62.300 -0.069 0.000 1.024 192 V CB -0.739 31.113 31.823 0.048 0.000 0.651 192 V HN 0.311 nan 8.190 nan 0.000 0.449 193 A N 0.278 122.840 122.820 -0.430 0.000 1.940 193 A HA -0.165 4.155 4.320 0.001 0.000 0.219 193 A C 2.402 179.515 177.584 -0.784 0.000 1.176 193 A CA 2.062 53.472 52.037 -1.045 0.000 0.631 193 A CB -0.805 17.930 19.000 -0.442 0.000 0.814 193 A HN 0.610 nan 8.150 nan 0.000 0.446 194 A N -0.418 122.175 122.820 -0.378 0.000 2.076 194 A HA -0.100 4.220 4.320 0.001 0.000 0.220 194 A C 2.273 179.733 177.584 -0.206 0.000 1.160 194 A CA 2.360 54.259 52.037 -0.230 0.000 0.653 194 A CB -1.081 17.842 19.000 -0.129 0.000 0.801 194 A HN 0.835 nan 8.150 nan 0.000 0.455 195 T N -3.826 110.574 114.554 -0.258 0.000 3.057 195 T HA 0.156 4.506 4.350 0.001 0.000 0.254 195 T C 1.104 175.720 174.700 -0.140 0.000 1.094 195 T CA 0.848 62.865 62.100 -0.138 0.000 1.088 195 T CB -0.305 68.513 68.868 -0.083 0.000 0.934 195 T HN 0.733 nan 8.240 nan 0.000 0.497 196 F N -0.362 119.451 119.950 -0.230 0.000 2.746 196 F HA 0.518 5.047 4.527 0.003 0.000 0.313 196 F C 1.704 177.479 175.800 -0.041 0.000 1.095 196 F CA -0.475 57.341 58.000 -0.308 0.000 1.224 196 F CB -0.403 38.177 39.000 -0.700 0.000 1.060 196 F HN -0.097 nan 8.300 nan 0.000 0.584 197 T N 0.449 114.944 114.554 -0.098 0.000 2.867 197 T HA -0.179 4.171 4.350 0.001 0.000 0.268 197 T C 1.760 176.534 174.700 0.124 0.000 1.057 197 T CA 1.973 64.106 62.100 0.055 0.000 1.136 197 T CB -0.189 68.625 68.868 -0.090 0.000 0.874 197 T HN 0.414 nan 8.240 nan 0.000 0.466 198 Q N 0.783 120.643 119.800 0.100 0.000 1.993 198 Q HA -0.049 4.291 4.340 0.001 0.000 0.202 198 Q C -0.558 175.549 176.000 0.178 0.000 0.984 198 Q CA 1.589 57.468 55.803 0.126 0.000 0.837 198 Q CB -0.548 28.259 28.738 0.115 0.000 0.902 198 Q HN 0.367 nan 8.270 nan 0.000 0.423 199 P HA -0.175 nan 4.420 nan 0.000 0.221 199 P C 1.268 178.712 177.300 0.240 0.000 1.150 199 P CA 1.178 64.424 63.100 0.244 0.000 0.800 199 P CB -0.145 31.746 31.700 0.319 0.000 0.787 200 M N 0.169 119.942 119.600 0.288 0.000 2.059 200 M HA -0.155 4.326 4.480 0.001 0.000 0.259 200 M C 1.797 178.213 176.300 0.192 0.000 1.072 200 M CA 1.964 57.434 55.300 0.283 0.000 1.117 200 M CB -0.500 32.316 32.600 0.360 0.000 1.320 200 M HN -0.189 nan 8.290 nan 0.000 0.408 201 N N 0.911 119.712 118.700 0.169 0.000 2.205 201 N HA -0.113 4.627 4.740 0.001 0.000 0.186 201 N C 1.713 177.283 175.510 0.100 0.000 1.015 201 N CA 1.584 54.707 53.050 0.122 0.000 0.862 201 N CB -0.569 37.982 38.487 0.106 0.000 0.986 201 N HN 0.516 nan 8.380 nan 0.000 0.429 202 A N 1.090 123.975 122.820 0.108 0.000 1.883 202 A HA -0.073 4.247 4.320 0.001 0.000 0.217 202 A C 2.374 179.995 177.584 0.061 0.000 1.186 202 A CA 2.195 54.282 52.037 0.083 0.000 0.624 202 A CB -0.860 18.195 19.000 0.091 0.000 0.822 202 A HN 0.336 nan 8.150 nan 0.000 0.444 203 A N -0.893 121.969 122.820 0.070 0.000 1.968 203 A HA 0.116 4.436 4.320 0.001 0.000 0.217 203 A C 2.190 179.798 177.584 0.040 0.000 1.169 203 A CA 1.439 53.507 52.037 0.052 0.000 0.638 203 A CB -0.814 18.225 19.000 0.065 0.000 0.812 203 A HN 0.371 nan 8.150 nan 0.000 0.446 204 V N 1.180 121.120 119.914 0.043 0.000 2.324 204 V HA -0.237 3.883 4.120 0.001 0.000 0.250 204 V C 1.490 177.609 176.094 0.042 0.000 1.060 204 V CA 2.095 64.409 62.300 0.024 0.000 1.042 204 V CB -0.654 31.195 31.823 0.042 0.000 0.650 204 V HN 0.594 nan 8.190 nan 0.000 0.450 205 N N 0.059 118.793 118.700 0.056 0.000 2.251 205 N HA 0.089 4.829 4.740 0.001 0.000 0.217 205 N C 0.649 176.197 175.510 0.064 0.000 1.124 205 N CA 0.349 53.440 53.050 0.068 0.000 0.843 205 N CB 0.456 38.980 38.487 0.062 0.000 1.024 205 N HN 0.607 nan 8.380 nan 0.000 0.501 206 S N 1.177 116.911 115.700 0.058 0.000 2.624 206 S HA 0.103 4.574 4.470 0.001 0.000 0.263 206 S C 1.022 175.661 174.600 0.064 0.000 1.287 206 S CA -0.477 57.754 58.200 0.052 0.000 0.990 206 S CB 0.826 64.054 63.200 0.048 0.000 0.950 206 S HN 0.296 nan 8.310 nan 0.000 0.561 207 N N -0.271 118.466 118.700 0.062 0.000 2.314 207 N HA 0.103 4.844 4.740 0.001 0.000 0.200 207 N C -0.729 174.843 175.510 0.103 0.000 1.135 207 N CA -0.395 52.685 53.050 0.050 0.000 0.835 207 N CB -0.405 38.097 38.487 0.025 0.000 0.989 207 N HN 0.504 nan 8.380 nan 0.000 0.478 208 F N 2.556 122.487 119.950 -0.030 0.000 2.391 208 F HA 0.455 4.982 4.527 -0.000 0.000 0.359 208 F C -0.028 175.774 175.800 0.002 0.000 1.122 208 F CA -1.449 56.539 58.000 -0.019 0.000 1.120 208 F CB 0.097 39.079 39.000 -0.030 0.000 1.142 208 F HN 0.038 nan 8.300 nan 0.000 0.483 209 I N 3.867 124.097 120.570 -0.566 0.000 8.263 209 I HA -0.236 3.934 4.170 0.001 0.000 0.126 209 I C 0.216 176.242 176.117 -0.151 0.000 1.853 209 I CA 0.380 61.447 61.300 -0.388 0.000 2.038 209 I CB -1.193 36.589 38.000 -0.364 0.000 3.798 209 I HN 0.721 nan 8.210 nan 0.000 0.169 210 S N 4.842 120.469 115.700 -0.122 0.000 2.580 210 S HA 0.184 4.654 4.470 0.001 0.000 0.266 210 S C 1.243 175.845 174.600 0.004 0.000 1.354 210 S CA 0.411 58.552 58.200 -0.098 0.000 1.008 210 S CB 0.824 63.964 63.200 -0.099 0.000 0.898 210 S HN 0.715 nan 8.310 nan 0.000 0.555 211 H N 0.421 119.463 119.070 -0.047 0.000 2.289 211 H HA -0.181 4.376 4.556 0.000 0.000 0.294 211 H C 2.255 177.551 175.328 -0.053 0.000 1.095 211 H CA 1.999 58.022 56.048 -0.042 0.000 1.256 211 H CB -0.048 29.696 29.762 -0.030 0.000 1.359 211 H HN 0.869 nan 8.280 nan 0.000 0.487 212 E N 0.838 121.086 120.200 0.079 0.000 2.031 212 E HA -0.187 4.163 4.350 0.001 0.000 0.193 212 E C 2.034 178.597 176.600 -0.062 0.000 0.994 212 E CA 0.922 57.320 56.400 -0.004 0.000 0.800 212 E CB 0.232 29.915 29.700 -0.027 0.000 0.752 212 E HN 0.271 nan 8.360 nan 0.000 0.447 213 K N 0.586 120.941 120.400 -0.075 0.000 2.032 213 K HA -0.149 4.171 4.320 0.001 0.000 0.209 213 K C 2.247 178.803 176.600 -0.074 0.000 1.048 213 K CA 1.127 57.333 56.287 -0.135 0.000 0.927 213 K CB -0.444 31.998 32.500 -0.096 0.000 0.712 213 K HN 0.176 nan 8.250 nan 0.000 0.441 214 R N 0.462 120.978 120.500 0.027 0.000 2.080 214 R HA -0.107 4.234 4.340 0.001 0.000 0.236 214 R C 2.556 178.845 176.300 -0.018 0.000 1.137 214 R CA 1.467 57.604 56.100 0.062 0.000 0.943 214 R CB -0.306 29.999 30.300 0.008 0.000 0.846 214 R HN 0.174 nan 8.270 nan 0.000 0.431 215 R N 1.136 121.607 120.500 -0.048 0.000 2.105 215 R HA -0.168 4.172 4.340 0.001 0.000 0.239 215 R C 1.905 178.127 176.300 -0.130 0.000 1.135 215 R CA 1.638 57.694 56.100 -0.073 0.000 0.967 215 R CB 0.000 30.270 30.300 -0.050 0.000 0.861 215 R HN 0.329 nan 8.270 nan 0.000 0.442 216 E N -0.633 119.456 120.200 -0.185 0.000 2.085 216 E HA -0.210 4.140 4.350 0.001 0.000 0.194 216 E C 1.771 178.144 176.600 -0.379 0.000 0.994 216 E CA 1.475 57.705 56.400 -0.282 0.000 0.801 216 E CB -0.144 29.335 29.700 -0.369 0.000 0.743 216 E HN 0.272 nan 8.360 nan 0.000 0.453 217 F N 0.756 120.475 119.950 -0.386 0.000 2.102 217 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 217 F C 2.145 177.380 175.800 -0.943 0.000 1.105 217 F CA 1.030 58.575 58.000 -0.758 0.000 1.239 217 F CB -0.455 38.098 39.000 -0.744 0.000 0.991 217 F HN -0.010 nan 8.300 nan 0.000 0.474 218 L N -0.258 120.774 121.223 -0.318 0.000 2.083 218 L HA -0.227 4.113 4.340 0.001 0.000 0.209 218 L C 2.494 179.284 176.870 -0.134 0.000 1.083 218 L CA 1.475 56.215 54.840 -0.168 0.000 0.752 218 L CB -0.662 41.373 42.059 -0.040 0.000 0.899 218 L HN 0.125 nan 8.230 nan 0.000 0.433 219 K N 0.628 120.936 120.400 -0.153 0.000 2.062 219 K HA -0.132 4.188 4.320 0.001 0.000 0.205 219 K C 2.195 178.736 176.600 -0.098 0.000 1.051 219 K CA 1.167 57.390 56.287 -0.107 0.000 0.941 219 K CB -0.052 32.386 32.500 -0.102 0.000 0.719 219 K HN 0.217 nan 8.250 nan 0.000 0.440 220 A N 0.870 123.598 122.820 -0.154 0.000 1.940 220 A HA -0.131 4.189 4.320 0.001 0.000 0.219 220 A C 1.622 179.243 177.584 0.061 0.000 1.176 220 A CA 1.196 53.192 52.037 -0.069 0.000 0.631 220 A CB -0.665 18.276 19.000 -0.097 0.000 0.814 220 A HN 0.370 nan 8.150 nan 0.000 0.446 221 F N -0.375 119.457 119.950 -0.196 0.000 2.771 221 F HA 0.265 4.794 4.527 0.003 0.000 0.299 221 F C 2.021 177.650 175.800 -0.285 0.000 1.177 221 F CA 0.010 57.691 58.000 -0.532 0.000 1.450 221 F CB -1.248 37.285 39.000 -0.778 0.000 1.114 221 F HN 0.393 nan 8.300 nan 0.000 0.587 222 G N 0.232 109.049 108.800 0.029 0.000 2.148 222 G HA2 -0.318 3.643 3.960 0.001 0.000 0.254 222 G HA3 -0.318 3.643 3.960 0.001 0.000 0.254 222 G C 1.114 176.017 174.900 0.004 0.000 0.981 222 G CA 0.575 45.685 45.100 0.016 0.000 0.670 222 G HN 0.453 nan 8.290 nan 0.000 0.528 223 L N -0.548 120.685 121.223 0.017 0.000 2.354 223 L HA 0.371 4.711 4.340 0.001 0.000 0.212 223 L C 1.387 178.244 176.870 -0.022 0.000 1.091 223 L CA 1.076 55.924 54.840 0.013 0.000 0.828 223 L CB 0.129 42.240 42.059 0.087 0.000 0.973 223 L HN 0.475 nan 8.230 nan 0.000 0.461 224 V N -4.028 115.863 119.914 -0.037 0.000 3.078 224 V HA 0.538 4.658 4.120 0.001 0.000 0.311 224 V C -1.151 174.897 176.094 -0.077 0.000 1.138 224 V CA -1.177 61.075 62.300 -0.080 0.000 1.007 224 V CB 1.919 33.696 31.823 -0.077 0.000 1.045 224 V HN 0.118 nan 8.190 nan 0.000 0.432 225 D N 1.164 121.506 120.400 -0.096 0.000 2.478 225 D HA 0.335 4.976 4.640 0.001 0.000 0.274 225 D C 1.132 177.397 176.300 -0.057 0.000 1.234 225 D CA 0.092 54.050 54.000 -0.070 0.000 1.069 225 D CB 0.458 41.216 40.800 -0.069 0.000 1.113 225 D HN 0.505 nan 8.370 nan 0.000 0.571 226 S N -1.034 114.641 115.700 -0.042 0.000 2.500 226 S HA -0.099 4.371 4.470 0.001 0.000 0.239 226 S C 1.111 175.702 174.600 -0.015 0.000 0.989 226 S CA 0.329 58.511 58.200 -0.031 0.000 0.951 226 S CB -0.500 62.684 63.200 -0.025 0.000 0.759 226 S HN 0.443 nan 8.310 nan 0.000 0.523 227 N N 0.605 119.299 118.700 -0.010 0.000 2.336 227 N HA 0.117 4.857 4.740 0.001 0.000 0.189 227 N C 1.319 176.868 175.510 0.065 0.000 1.113 227 N CA 0.752 53.822 53.050 0.033 0.000 0.858 227 N CB 0.589 39.106 38.487 0.050 0.000 0.970 227 N HN 0.554 nan 8.380 nan 0.000 0.471 228 G N 1.580 110.377 108.800 -0.006 0.000 2.179 228 G HA2 -0.304 3.657 3.960 0.001 0.000 0.260 228 G HA3 -0.304 3.657 3.960 0.001 0.000 0.260 228 G C 0.193 174.929 174.900 -0.273 0.000 0.977 228 G CA 0.159 45.257 45.100 -0.004 0.000 0.641 228 G HN 0.384 nan 8.290 nan 0.000 0.533 229 K N 1.509 121.615 120.400 -0.490 0.000 2.339 229 K HA 0.442 4.762 4.320 0.001 0.000 0.286 229 K C -2.244 174.033 176.600 -0.539 0.000 1.050 229 K CA -1.698 53.972 56.287 -1.030 0.000 0.956 229 K CB 0.815 32.971 32.500 -0.574 0.000 0.990 229 K HN 0.050 nan 8.250 nan 0.000 0.475 230 P HA -0.041 nan 4.420 nan 0.000 0.271 230 P C -0.718 176.495 177.300 -0.144 0.000 1.218 230 P CA -0.269 62.704 63.100 -0.211 0.000 0.780 230 P CB 1.002 32.629 31.700 -0.123 0.000 0.901 231 S N 1.879 117.524 115.700 -0.093 0.000 2.576 231 S HA 0.171 4.642 4.470 0.001 0.000 0.272 231 S C 1.518 176.087 174.600 -0.051 0.000 1.352 231 S CA 0.170 58.330 58.200 -0.067 0.000 1.021 231 S CB 0.204 63.372 63.200 -0.052 0.000 0.887 231 S HN 0.484 nan 8.310 nan 0.000 0.542 232 A N 2.722 125.521 122.820 -0.036 0.000 1.940 232 A HA 0.103 4.423 4.320 0.001 0.000 0.219 232 A C 2.451 180.025 177.584 -0.016 0.000 1.176 232 A CA 1.935 53.960 52.037 -0.019 0.000 0.631 232 A CB -1.692 17.302 19.000 -0.010 0.000 0.814 232 A HN 1.436 nan 8.150 nan 0.000 0.446 233 A N -0.589 122.214 122.820 -0.029 0.000 1.902 233 A HA -0.011 4.309 4.320 0.001 0.000 0.217 233 A C 2.225 179.773 177.584 -0.060 0.000 1.181 233 A CA 1.790 53.803 52.037 -0.039 0.000 0.623 233 A CB -0.924 18.039 19.000 -0.061 0.000 0.818 233 A HN 0.402 nan 8.150 nan 0.000 0.443 234 V N 0.036 119.903 119.914 -0.078 0.000 2.343 234 V HA -0.293 3.827 4.120 0.001 0.000 0.247 234 V C 2.691 178.783 176.094 -0.004 0.000 1.051 234 V CA 2.009 64.266 62.300 -0.072 0.000 1.036 234 V CB -0.681 31.104 31.823 -0.062 0.000 0.654 234 V HN 0.500 nan 8.190 nan 0.000 0.451 235 M N -0.054 119.547 119.600 0.003 0.000 2.117 235 M HA -0.129 4.352 4.480 0.001 0.000 0.262 235 M C 2.400 178.730 176.300 0.050 0.000 1.065 235 M CA 2.270 57.590 55.300 0.032 0.000 1.114 235 M CB -1.568 31.046 32.600 0.022 0.000 1.361 235 M HN 0.407 nan 8.290 nan 0.000 0.408 236 A N 0.069 122.914 122.820 0.042 0.000 1.930 236 A HA 0.058 4.378 4.320 0.001 0.000 0.217 236 A C 2.452 180.093 177.584 0.096 0.000 1.175 236 A CA 1.949 54.022 52.037 0.060 0.000 0.627 236 A CB -0.887 18.143 19.000 0.050 0.000 0.815 236 A HN 0.469 nan 8.150 nan 0.000 0.443 237 A N 0.030 122.914 122.820 0.106 0.000 1.908 237 A HA 0.113 4.433 4.320 0.001 0.000 0.218 237 A C 2.508 180.207 177.584 0.192 0.000 1.181 237 A CA 2.206 54.355 52.037 0.186 0.000 0.627 237 A CB -1.036 18.073 19.000 0.182 0.000 0.818 237 A HN 1.052 nan 8.150 nan 0.000 0.445 238 A N -1.136 121.774 122.820 0.149 0.000 1.877 238 A HA -0.202 4.119 4.320 0.001 0.000 0.216 238 A C 2.172 179.874 177.584 0.197 0.000 1.186 238 A CA 2.174 54.317 52.037 0.177 0.000 0.620 238 A CB -0.498 18.584 19.000 0.136 0.000 0.822 238 A HN 0.511 nan 8.150 nan 0.000 0.443 239 Q N -0.123 119.760 119.800 0.139 0.000 2.123 239 Q HA 0.067 4.407 4.340 0.001 0.000 0.199 239 Q C 1.991 178.054 176.000 0.105 0.000 0.966 239 Q CA 1.879 57.747 55.803 0.109 0.000 0.845 239 Q CB -0.718 28.067 28.738 0.078 0.000 0.907 239 Q HN 0.535 nan 8.270 nan 0.000 0.439 240 A N -0.589 122.305 122.820 0.123 0.000 1.940 240 A HA -0.199 4.121 4.320 0.001 0.000 0.219 240 A C 1.982 179.646 177.584 0.133 0.000 1.176 240 A CA 1.548 53.652 52.037 0.112 0.000 0.631 240 A CB -0.978 18.095 19.000 0.121 0.000 0.814 240 A HN 0.591 nan 8.150 nan 0.000 0.446 241 Y N 0.584 120.925 120.300 0.069 0.000 2.314 241 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 241 Y C 2.159 178.097 175.900 0.063 0.000 1.129 241 Y CA 1.738 59.880 58.100 0.071 0.000 1.201 241 Y CB -0.126 38.393 38.460 0.098 0.000 0.999 241 Y HN 0.246 nan 8.280 nan 0.000 0.541 242 K N -0.731 119.675 120.400 0.010 0.000 2.032 242 K HA -0.148 4.172 4.320 0.001 0.000 0.209 242 K C 1.495 178.013 176.600 -0.136 0.000 1.048 242 K CA 1.982 58.227 56.287 -0.070 0.000 0.927 242 K CB -0.491 32.027 32.500 0.030 0.000 0.712 242 K HN 0.436 nan 8.250 nan 0.000 0.441 243 T N -1.649 112.856 114.554 -0.080 0.000 3.223 243 T HA 0.421 4.772 4.350 0.001 0.000 0.259 243 T C 0.252 174.905 174.700 -0.079 0.000 1.015 243 T CA -0.528 61.530 62.100 -0.070 0.000 0.908 243 T CB 0.309 69.160 68.868 -0.027 0.000 1.054 243 T HN 0.106 nan 8.240 nan 0.000 0.567 244 A N 1.099 123.841 122.820 -0.130 0.000 2.407 244 A HA 0.791 5.112 4.320 0.001 0.000 0.248 244 A C 0.819 178.346 177.584 -0.094 0.000 1.082 244 A CA -0.336 51.644 52.037 -0.094 0.000 0.785 244 A CB -0.017 18.932 19.000 -0.085 0.000 1.020 244 A HN 0.783 nan 8.150 nan 0.000 0.489 245 A N 0.000 122.789 122.820 -0.051 0.000 2.254 245 A HA 0.000 4.320 4.320 0.001 0.000 0.244 245 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 245 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486