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 1ta3_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASLNDLFVAA GKSYFGTCSD QALLQNSQNE AIVASQFGVI TPENSMKWDA DATA SEQUENCE LEPSQGNFGW SGADYLVDYA TQHNKKVRGH TLVWHSQLPS WVSSIGDANT DATA SEQUENCE LRSVMTNHIN EVVGRYKGKI MHWDVVNEIF NEDGTFRNSV FYNLLGEDFV DATA SEQUENCE RIAFETARAA DPDAKLYIND YNLDSASYAK TQAMASYVKK WLAEGVPIDG DATA SEQUENCE IGSQAHYSSS HWSSTEAAGA LSSLANTGVS EVAITELDIA GAASSDYLNL DATA SEQUENCE LNAcLNEQKc VGITVWGVSD KDSWRASDSP LLFDGNYQPK DAYNAIVNAL DATA SEQUENCE S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 S N 0.583 116.275 115.700 -0.014 0.000 2.561 2 S HA 0.556 5.026 4.470 0.000 0.000 0.303 2 S C 0.845 175.365 174.600 -0.134 0.000 1.110 2 S CA -0.636 57.536 58.200 -0.047 0.000 1.034 2 S CB 0.568 63.753 63.200 -0.025 0.000 1.010 2 S HN 0.781 nan 8.310 nan 0.000 0.482 3 L N 4.192 125.252 121.223 -0.271 0.000 2.012 3 L HA -0.117 4.224 4.340 0.000 0.000 0.210 3 L C 2.515 179.281 176.870 -0.174 0.000 1.073 3 L CA 1.765 56.326 54.840 -0.464 0.000 0.748 3 L CB -0.570 40.944 42.059 -0.907 0.000 0.891 3 L HN 0.747 nan 8.230 nan 0.000 0.431 4 N N -0.162 118.522 118.700 -0.028 0.000 2.084 4 N HA -0.205 4.535 4.740 0.000 0.000 0.190 4 N C 1.505 177.117 175.510 0.169 0.000 1.030 4 N CA 1.524 54.693 53.050 0.199 0.000 0.849 4 N CB 0.026 38.637 38.487 0.207 0.000 1.012 4 N HN 0.178 nan 8.380 nan 0.000 0.423 5 D N 0.036 120.485 120.400 0.081 0.000 2.144 5 D HA -0.112 4.528 4.640 0.000 0.000 0.199 5 D C 1.947 178.294 176.300 0.079 0.000 0.984 5 D CA 0.722 54.765 54.000 0.071 0.000 0.834 5 D CB -0.255 40.567 40.800 0.036 0.000 0.955 5 D HN 0.348 nan 8.370 nan 0.000 0.465 6 L N -0.576 120.684 121.223 0.062 0.000 2.093 6 L HA -0.127 4.213 4.340 0.000 0.000 0.208 6 L C 2.256 179.237 176.870 0.185 0.000 1.085 6 L CA 0.599 55.482 54.840 0.072 0.000 0.755 6 L CB -0.229 41.829 42.059 -0.002 0.000 0.904 6 L HN -0.042 nan 8.230 nan 0.000 0.435 7 F N -0.328 119.646 119.950 0.041 0.000 2.259 7 F HA -0.098 4.429 4.527 0.000 0.000 0.298 7 F C 2.211 178.051 175.800 0.067 0.000 1.088 7 F CA 0.825 58.879 58.000 0.089 0.000 1.358 7 F CB -0.223 38.908 39.000 0.219 0.000 1.040 7 F HN -0.257 nan 8.300 nan 0.000 0.505 8 V N -0.169 119.848 119.914 0.172 0.000 2.358 8 V HA -0.255 3.866 4.120 0.000 0.000 0.246 8 V C 2.649 178.756 176.094 0.021 0.000 1.047 8 V CA 1.645 63.986 62.300 0.068 0.000 1.035 8 V CB -1.398 30.487 31.823 0.103 0.000 0.658 8 V HN 0.348 nan 8.190 nan 0.000 0.452 9 A N -0.055 122.790 122.820 0.042 0.000 2.019 9 A HA -0.014 4.306 4.320 0.000 0.000 0.219 9 A C 2.232 179.814 177.584 -0.003 0.000 1.164 9 A CA 1.685 53.734 52.037 0.020 0.000 0.644 9 A CB -0.512 18.505 19.000 0.028 0.000 0.805 9 A HN 0.576 nan 8.150 nan 0.000 0.449 10 A N -1.945 120.866 122.820 -0.014 0.000 2.238 10 A HA 0.413 4.733 4.320 0.000 0.000 0.208 10 A C 1.661 179.169 177.584 -0.126 0.000 1.177 10 A CA 1.237 53.241 52.037 -0.055 0.000 0.804 10 A CB -0.716 18.266 19.000 -0.029 0.000 0.823 10 A HN 1.805 nan 8.150 nan 0.000 0.482 11 G N -1.316 107.406 108.800 -0.130 0.000 2.168 11 G HA2 -0.149 3.812 3.960 0.000 0.000 0.197 11 G HA3 -0.149 3.812 3.960 0.000 0.000 0.197 11 G C 0.131 174.926 174.900 -0.176 0.000 0.997 11 G CA 0.136 45.163 45.100 -0.122 0.000 0.658 11 G HN 0.337 nan 8.290 nan 0.000 0.513 12 K N 0.261 120.487 120.400 -0.291 0.000 2.177 12 K HA 0.730 5.050 4.320 0.000 0.000 0.238 12 K C 1.316 177.835 176.600 -0.134 0.000 1.015 12 K CA -0.134 55.949 56.287 -0.340 0.000 0.922 12 K CB 1.064 33.058 32.500 -0.844 0.000 1.127 12 K HN 0.011 nan 8.250 nan 0.000 0.469 13 S N -0.375 115.273 115.700 -0.086 0.000 2.406 13 S HA 0.027 4.497 4.470 0.000 0.000 0.224 13 S C -0.160 174.590 174.600 0.251 0.000 1.030 13 S CA 0.669 58.927 58.200 0.098 0.000 0.958 13 S CB -0.148 63.180 63.200 0.213 0.000 0.811 13 S HN 0.589 nan 8.310 nan 0.000 0.489 14 Y N -2.133 118.280 120.300 0.188 0.000 2.662 14 Y HA 0.649 5.199 4.550 0.000 0.000 0.334 14 Y C -1.705 174.456 175.900 0.434 0.000 1.185 14 Y CA -2.086 56.169 58.100 0.259 0.000 1.074 14 Y CB 0.470 39.021 38.460 0.152 0.000 1.330 14 Y HN -0.066 nan 8.280 nan 0.000 0.458 15 F N 1.754 122.002 119.950 0.496 0.000 2.477 15 F HA 0.841 5.368 4.527 0.000 0.000 0.335 15 F C 0.167 176.319 175.800 0.587 0.000 1.130 15 F CA -0.438 57.807 58.000 0.408 0.000 0.948 15 F CB 1.582 40.673 39.000 0.151 0.000 1.154 15 F HN 0.965 nan 8.300 nan 0.000 0.439 16 G N 2.420 111.590 108.800 0.618 0.000 2.788 16 G HA2 0.607 4.568 3.960 0.000 0.000 0.293 16 G HA3 0.607 4.568 3.960 0.000 0.000 0.293 16 G C -1.417 173.476 174.900 -0.012 0.000 1.305 16 G CA -0.615 44.721 45.100 0.394 0.000 1.005 16 G HN 0.635 nan 8.290 nan 0.000 0.496 17 T N -2.342 112.002 114.554 -0.350 0.000 2.696 17 T HA 0.525 4.875 4.350 0.000 0.000 0.291 17 T C -0.394 174.031 174.700 -0.460 0.000 1.095 17 T CA -0.146 61.581 62.100 -0.622 0.000 1.026 17 T CB 0.768 68.842 68.868 -1.323 0.000 1.390 17 T HN 1.281 nan 8.240 nan 0.000 0.513 18 C N 0.794 119.721 119.300 -0.622 0.000 2.399 18 C HA 0.999 5.459 4.460 0.000 0.000 0.348 18 C C 0.313 174.991 174.990 -0.519 0.000 1.183 18 C CA -0.369 58.210 59.018 -0.732 0.000 2.023 18 C CB 0.736 27.529 27.740 -1.578 0.000 2.361 18 C HN 0.879 nan 8.230 nan 0.000 0.521 19 S N 0.035 115.501 115.700 -0.391 0.000 2.694 19 S HA 0.730 5.200 4.470 0.000 0.000 0.273 19 S C -2.219 172.262 174.600 -0.198 0.000 1.180 19 S CA -0.222 57.806 58.200 -0.287 0.000 0.864 19 S CB 1.726 64.751 63.200 -0.292 0.000 1.198 19 S HN 1.026 nan 8.310 nan 0.000 0.499 20 D N -0.183 120.117 120.400 -0.167 0.000 2.769 20 D HA 0.224 4.864 4.640 0.000 0.000 0.309 20 D C 0.110 176.324 176.300 -0.144 0.000 1.315 20 D CA -0.443 53.495 54.000 -0.104 0.000 0.780 20 D CB 1.024 41.791 40.800 -0.054 0.000 1.312 20 D HN 0.490 nan 8.370 nan 0.000 0.437 21 Q N 0.464 120.160 119.800 -0.174 0.000 2.045 21 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 21 Q C 1.687 177.482 176.000 -0.341 0.000 0.991 21 Q CA 2.712 58.254 55.803 -0.434 0.000 0.851 21 Q CB -0.168 28.200 28.738 -0.616 0.000 0.911 21 Q HN 0.481 nan 8.270 nan 0.000 0.418 22 A N 0.548 123.239 122.820 -0.216 0.000 1.908 22 A HA -0.182 4.138 4.320 0.000 0.000 0.218 22 A C 2.069 179.582 177.584 -0.117 0.000 1.181 22 A CA 1.510 53.459 52.037 -0.146 0.000 0.627 22 A CB -0.784 18.162 19.000 -0.089 0.000 0.818 22 A HN 0.482 nan 8.150 nan 0.000 0.445 23 L N -0.890 120.263 121.223 -0.117 0.000 2.141 23 L HA -0.108 4.232 4.340 0.000 0.000 0.209 23 L C 2.303 179.085 176.870 -0.146 0.000 1.094 23 L CA 0.742 55.517 54.840 -0.108 0.000 0.763 23 L CB -0.367 41.624 42.059 -0.113 0.000 0.908 23 L HN 0.354 nan 8.230 nan 0.000 0.437 24 L N -0.989 120.120 121.223 -0.191 0.000 2.395 24 L HA -0.116 4.224 4.340 0.000 0.000 0.218 24 L C 2.260 179.084 176.870 -0.076 0.000 1.130 24 L CA 0.686 55.383 54.840 -0.238 0.000 0.826 24 L CB -0.206 41.654 42.059 -0.332 0.000 0.941 24 L HN 0.330 nan 8.230 nan 0.000 0.451 25 Q N -0.742 119.019 119.800 -0.066 0.000 2.424 25 Q HA 0.016 4.356 4.340 0.000 0.000 0.204 25 Q C 0.664 176.646 176.000 -0.031 0.000 0.933 25 Q CA -0.113 55.682 55.803 -0.014 0.000 0.929 25 Q CB 0.185 28.894 28.738 -0.049 0.000 1.037 25 Q HN 0.329 nan 8.270 nan 0.000 0.511 26 N N 1.061 119.723 118.700 -0.064 0.000 2.420 26 N HA -0.032 4.708 4.740 0.000 0.000 0.262 26 N C 0.778 176.215 175.510 -0.121 0.000 1.144 26 N CA 0.137 53.138 53.050 -0.082 0.000 0.952 26 N CB 1.174 39.614 38.487 -0.078 0.000 1.081 26 N HN 0.107 nan 8.380 nan 0.000 0.480 27 S N 3.480 119.114 115.700 -0.110 0.000 2.402 27 S HA -0.164 4.306 4.470 0.000 0.000 0.229 27 S C 1.520 176.003 174.600 -0.195 0.000 1.021 27 S CA 0.820 58.956 58.200 -0.107 0.000 0.974 27 S CB -0.087 63.073 63.200 -0.066 0.000 0.800 27 S HN 0.680 nan 8.310 nan 0.000 0.484 28 Q N 1.166 120.767 119.800 -0.332 0.000 2.079 28 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 28 Q C 2.389 178.003 176.000 -0.643 0.000 0.974 28 Q CA 1.323 56.791 55.803 -0.558 0.000 0.840 28 Q CB -0.294 27.887 28.738 -0.928 0.000 0.898 28 Q HN 0.719 nan 8.270 nan 0.000 0.430 29 N N 0.392 118.722 118.700 -0.615 0.000 2.142 29 N HA -0.194 4.546 4.740 0.000 0.000 0.186 29 N C 1.802 177.198 175.510 -0.189 0.000 1.023 29 N CA 0.807 53.667 53.050 -0.316 0.000 0.852 29 N CB 0.116 38.540 38.487 -0.106 0.000 0.998 29 N HN 0.192 nan 8.380 nan 0.000 0.424 30 E N 1.096 121.200 120.200 -0.160 0.000 2.110 30 E HA -0.134 4.216 4.350 0.000 0.000 0.193 30 E C 1.713 178.297 176.600 -0.028 0.000 0.988 30 E CA 0.956 57.307 56.400 -0.082 0.000 0.804 30 E CB -0.177 29.509 29.700 -0.022 0.000 0.745 30 E HN 0.420 nan 8.360 nan 0.000 0.458 31 A N 0.989 123.767 122.820 -0.069 0.000 1.940 31 A HA -0.149 4.171 4.320 0.000 0.000 0.219 31 A C 2.319 179.869 177.584 -0.056 0.000 1.176 31 A CA 1.306 53.316 52.037 -0.044 0.000 0.631 31 A CB -0.535 18.419 19.000 -0.077 0.000 0.814 31 A HN 0.305 nan 8.150 nan 0.000 0.446 32 I N -0.777 119.721 120.570 -0.120 0.000 2.286 32 I HA -0.163 4.007 4.170 0.000 0.000 0.245 32 I C 2.313 178.424 176.117 -0.010 0.000 1.104 32 I CA 0.807 62.010 61.300 -0.162 0.000 1.397 32 I CB -0.342 37.426 38.000 -0.386 0.000 1.072 32 I HN 0.133 nan 8.210 nan 0.000 0.417 33 V N 1.343 121.297 119.914 0.068 0.000 2.287 33 V HA -0.349 3.771 4.120 0.000 0.000 0.248 33 V C 2.778 178.985 176.094 0.188 0.000 1.053 33 V CA 2.185 64.607 62.300 0.204 0.000 1.027 33 V CB -1.120 30.729 31.823 0.044 0.000 0.646 33 V HN 0.509 nan 8.190 nan 0.000 0.447 34 A N 0.619 123.525 122.820 0.143 0.000 1.883 34 A HA -0.230 4.090 4.320 0.000 0.000 0.217 34 A C 2.534 180.182 177.584 0.106 0.000 1.186 34 A CA 2.616 54.756 52.037 0.172 0.000 0.624 34 A CB -0.769 18.349 19.000 0.197 0.000 0.822 34 A HN 0.705 nan 8.150 nan 0.000 0.444 35 S N -2.026 113.700 115.700 0.043 0.000 2.446 35 S HA -0.042 4.428 4.470 0.000 0.000 0.225 35 S C 1.731 176.306 174.600 -0.042 0.000 1.016 35 S CA 1.042 59.246 58.200 0.006 0.000 0.943 35 S CB -0.050 63.144 63.200 -0.011 0.000 0.786 35 S HN 0.523 nan 8.310 nan 0.000 0.508 36 Q N -0.392 119.329 119.800 -0.132 0.000 2.423 36 Q HA 0.422 4.763 4.340 0.000 0.000 0.231 36 Q C -0.801 174.920 176.000 -0.465 0.000 0.894 36 Q CA 0.402 55.971 55.803 -0.390 0.000 0.938 36 Q CB 0.308 28.592 28.738 -0.756 0.000 1.079 36 Q HN 0.587 nan 8.270 nan 0.000 0.552 37 F N -0.315 119.715 119.950 0.133 0.000 2.493 37 F HA 0.509 5.036 4.527 0.000 0.000 0.329 37 F C 1.220 177.107 175.800 0.145 0.000 1.126 37 F CA -0.867 57.238 58.000 0.174 0.000 0.937 37 F CB 1.894 40.981 39.000 0.146 0.000 1.146 37 F HN -0.069 nan 8.300 nan 0.000 0.442 38 G N 1.651 110.660 108.800 0.349 0.000 2.777 38 G HA2 0.296 4.257 3.960 0.000 0.000 0.211 38 G HA3 0.296 4.257 3.960 0.000 0.000 0.211 38 G C -0.187 174.786 174.900 0.121 0.000 1.149 38 G CA 0.325 45.559 45.100 0.224 0.000 0.785 38 G HN 0.373 nan 8.290 nan 0.000 0.536 39 V N 0.583 120.554 119.914 0.095 0.000 2.841 39 V HA 0.557 4.677 4.120 0.000 0.000 0.310 39 V C -0.991 175.049 176.094 -0.089 0.000 1.090 39 V CA -0.761 61.462 62.300 -0.129 0.000 0.930 39 V CB 2.286 33.792 31.823 -0.529 0.000 1.014 39 V HN 0.096 nan 8.190 nan 0.000 0.425 40 I N 2.175 122.661 120.570 -0.140 0.000 2.545 40 I HA 0.521 4.691 4.170 0.000 0.000 0.292 40 I C -0.220 175.786 176.117 -0.185 0.000 1.040 40 I CA -0.324 60.882 61.300 -0.155 0.000 1.068 40 I CB 2.597 40.529 38.000 -0.113 0.000 1.251 40 I HN 0.502 nan 8.210 nan 0.000 0.424 41 T N 6.402 120.841 114.554 -0.192 0.000 2.794 41 T HA 0.369 4.719 4.350 0.000 0.000 0.280 41 T C -2.582 172.043 174.700 -0.125 0.000 0.987 41 T CA -1.361 60.663 62.100 -0.126 0.000 0.993 41 T CB 1.297 70.154 68.868 -0.019 0.000 0.939 41 T HN 0.307 nan 8.240 nan 0.000 0.449 42 P HA 0.114 nan 4.420 nan 0.000 0.267 42 P C 0.584 177.956 177.300 0.120 0.000 1.209 42 P CA 0.042 63.152 63.100 0.017 0.000 0.763 42 P CB 1.041 32.782 31.700 0.068 0.000 0.816 43 E N 3.295 123.513 120.200 0.029 0.000 2.106 43 E HA -0.175 4.175 4.350 0.000 0.000 0.192 43 E C 0.743 177.546 176.600 0.339 0.000 0.984 43 E CA 1.114 57.600 56.400 0.143 0.000 0.806 43 E CB 0.225 29.906 29.700 -0.032 0.000 0.750 43 E HN 0.404 nan 8.360 nan 0.000 0.458 44 N N -1.558 117.287 118.700 0.242 0.000 2.066 44 N HA -0.036 4.705 4.740 0.000 0.000 0.232 44 N C 1.261 176.906 175.510 0.225 0.000 1.316 44 N CA 0.737 53.940 53.050 0.255 0.000 0.847 44 N CB 0.603 39.206 38.487 0.192 0.000 1.165 44 N HN 0.039 nan 8.380 nan 0.000 0.471 45 S N 0.035 115.846 115.700 0.186 0.000 2.515 45 S HA 0.121 4.591 4.470 0.000 0.000 0.231 45 S C 1.457 176.195 174.600 0.229 0.000 0.987 45 S CA 0.518 58.826 58.200 0.180 0.000 0.936 45 S CB -0.112 63.176 63.200 0.146 0.000 0.766 45 S HN 0.167 nan 8.310 nan 0.000 0.528 46 M N 0.445 120.198 119.600 0.255 0.000 2.405 46 M HA 0.308 4.788 4.480 0.000 0.000 0.292 46 M C -0.184 176.315 176.300 0.331 0.000 1.111 46 M CA -0.099 55.390 55.300 0.315 0.000 0.979 46 M CB 0.467 33.260 32.600 0.321 0.000 1.426 46 M HN 0.109 nan 8.290 nan 0.000 0.509 47 K N 0.071 120.656 120.400 0.307 0.000 2.168 47 K HA -0.007 4.313 4.320 0.000 0.000 0.258 47 K C 0.578 177.408 176.600 0.384 0.000 1.010 47 K CA -0.458 56.034 56.287 0.341 0.000 0.929 47 K CB 1.101 33.806 32.500 0.343 0.000 0.998 47 K HN 0.183 nan 8.250 nan 0.000 0.479 48 W N 3.486 124.887 121.300 0.170 0.000 2.363 48 W HA -0.182 4.479 4.660 0.000 0.000 0.296 48 W C 1.182 177.720 176.519 0.031 0.000 1.212 48 W CA 2.131 59.524 57.345 0.080 0.000 1.260 48 W CB -0.398 28.953 29.460 -0.181 0.000 1.131 48 W HN 0.824 nan 8.180 nan 0.000 0.530 49 D N 0.089 120.658 120.400 0.282 0.000 2.218 49 D HA -0.173 4.468 4.640 0.000 0.000 0.204 49 D C 1.935 178.335 176.300 0.167 0.000 0.976 49 D CA 1.909 56.005 54.000 0.160 0.000 0.853 49 D CB -1.068 39.757 40.800 0.042 0.000 0.939 49 D HN 0.108 nan 8.370 nan 0.000 0.481 50 A N 0.323 123.253 122.820 0.184 0.000 1.903 50 A HA 0.143 4.463 4.320 0.000 0.000 0.213 50 A C 2.473 180.129 177.584 0.121 0.000 1.185 50 A CA 0.620 52.745 52.037 0.147 0.000 0.628 50 A CB -0.565 18.535 19.000 0.167 0.000 0.830 50 A HN 0.258 nan 8.150 nan 0.000 0.446 51 L N -1.521 119.800 121.223 0.163 0.000 2.209 51 L HA 0.105 4.445 4.340 0.000 0.000 0.207 51 L C 1.249 178.081 176.870 -0.063 0.000 1.094 51 L CA 0.877 55.748 54.840 0.052 0.000 0.790 51 L CB 0.156 42.323 42.059 0.180 0.000 0.932 51 L HN 0.451 nan 8.230 nan 0.000 0.447 52 E N -0.017 120.223 120.200 0.067 0.000 3.626 52 E HA 0.135 4.485 4.350 0.000 0.000 0.245 52 E C -1.979 174.797 176.600 0.292 0.000 1.236 52 E CA -1.327 55.020 56.400 -0.088 0.000 1.072 52 E CB 1.088 30.669 29.700 -0.198 0.000 1.309 52 E HN 0.007 nan 8.360 nan 0.000 0.400 53 P HA -0.072 nan 4.420 nan 0.000 0.223 53 P C 0.197 177.645 177.300 0.247 0.000 1.151 53 P CA 0.718 63.956 63.100 0.231 0.000 0.787 53 P CB 0.255 32.006 31.700 0.085 0.000 0.788 54 S N -2.039 113.633 115.700 -0.048 0.000 2.627 54 S HA 0.335 4.805 4.470 0.000 0.000 0.283 54 S C -0.583 173.467 174.600 -0.917 0.000 1.127 54 S CA -0.962 56.901 58.200 -0.561 0.000 0.863 54 S CB 1.536 64.520 63.200 -0.360 0.000 1.121 54 S HN -0.035 nan 8.310 nan 0.000 0.479 55 Q N 0.188 119.046 119.800 -1.571 0.000 2.274 55 Q HA 0.404 4.744 4.340 0.000 0.000 0.280 55 Q C 1.330 176.984 176.000 -0.577 0.000 1.047 55 Q CA 1.292 56.274 55.803 -1.368 0.000 0.907 55 Q CB -0.262 27.729 28.738 -1.246 0.000 1.171 55 Q HN 1.676 nan 8.270 nan 0.000 0.381 56 G N 3.785 112.348 108.800 -0.395 0.000 2.189 56 G HA2 -0.335 3.625 3.960 0.000 0.000 0.267 56 G HA3 -0.335 3.625 3.960 0.000 0.000 0.267 56 G C -0.395 174.433 174.900 -0.120 0.000 0.975 56 G CA 0.469 45.482 45.100 -0.146 0.000 0.644 56 G HN 0.770 nan 8.290 nan 0.000 0.537 57 N N 0.264 118.771 118.700 -0.321 0.000 2.621 57 N HA 0.580 5.320 4.740 0.000 0.000 0.237 57 N C -0.631 174.706 175.510 -0.288 0.000 0.997 57 N CA -0.546 52.396 53.050 -0.179 0.000 0.918 57 N CB 0.555 38.944 38.487 -0.163 0.000 1.122 57 N HN 0.153 nan 8.380 nan 0.000 0.510 58 F N 0.629 120.464 119.950 -0.190 0.000 2.379 58 F HA 0.581 5.108 4.527 0.000 0.000 0.332 58 F C 1.291 176.711 175.800 -0.634 0.000 1.096 58 F CA -0.640 57.055 58.000 -0.509 0.000 1.105 58 F CB 1.430 39.961 39.000 -0.783 0.000 1.189 58 F HN 0.240 nan 8.300 nan 0.000 0.515 59 G N 1.392 109.857 108.800 -0.558 0.000 2.626 59 G HA2 0.399 4.359 3.960 0.000 0.000 0.304 59 G HA3 0.399 4.359 3.960 0.000 0.000 0.304 59 G C -1.142 173.586 174.900 -0.287 0.000 1.385 59 G CA -0.475 44.432 45.100 -0.321 0.000 0.957 59 G HN 0.879 nan 8.290 nan 0.000 0.504 60 W N 1.630 123.045 121.300 0.191 0.000 2.871 60 W HA 0.206 4.867 4.660 0.000 0.000 0.340 60 W C 2.190 178.835 176.519 0.210 0.000 1.058 60 W CA 0.114 57.588 57.345 0.216 0.000 1.633 60 W CB 0.930 30.491 29.460 0.168 0.000 1.067 60 W HN 0.550 nan 8.180 nan 0.000 0.554 61 S N 0.854 116.761 115.700 0.346 0.000 2.353 61 S HA -0.152 4.318 4.470 0.000 0.000 0.222 61 S C 2.120 176.886 174.600 0.276 0.000 1.035 61 S CA 2.245 60.613 58.200 0.280 0.000 1.025 61 S CB -0.721 62.595 63.200 0.194 0.000 0.902 61 S HN 0.307 nan 8.310 nan 0.000 0.440 62 G N 0.529 109.464 108.800 0.226 0.000 2.402 62 G HA2 0.004 3.964 3.960 0.000 0.000 0.216 62 G HA3 0.004 3.964 3.960 0.000 0.000 0.216 62 G C 1.676 176.716 174.900 0.233 0.000 1.162 62 G CA 0.952 46.165 45.100 0.188 0.000 0.777 62 G HN 0.686 nan 8.290 nan 0.000 0.539 63 A N 1.063 124.046 122.820 0.272 0.000 1.902 63 A HA -0.037 4.284 4.320 0.000 0.000 0.217 63 A C 2.097 179.812 177.584 0.220 0.000 1.181 63 A CA 2.106 54.283 52.037 0.233 0.000 0.623 63 A CB -0.452 18.766 19.000 0.363 0.000 0.818 63 A HN 0.267 nan 8.150 nan 0.000 0.443 64 D N -1.684 118.937 120.400 0.368 0.000 2.123 64 D HA -0.169 4.472 4.640 0.000 0.000 0.196 64 D C 1.639 178.071 176.300 0.221 0.000 0.992 64 D CA 1.450 55.641 54.000 0.319 0.000 0.833 64 D CB -0.440 40.542 40.800 0.304 0.000 0.954 64 D HN 0.627 nan 8.370 nan 0.000 0.455 65 Y N 0.872 121.252 120.300 0.133 0.000 2.128 65 Y HA -0.193 4.358 4.550 0.000 0.000 0.284 65 Y C 2.288 178.245 175.900 0.096 0.000 1.154 65 Y CA 1.279 59.443 58.100 0.106 0.000 1.149 65 Y CB -0.247 38.264 38.460 0.085 0.000 0.976 65 Y HN -0.029 nan 8.280 nan 0.000 0.505 66 L N -1.043 120.349 121.223 0.282 0.000 2.056 66 L HA -0.160 4.180 4.340 0.000 0.000 0.207 66 L C 2.134 179.051 176.870 0.078 0.000 1.078 66 L CA 1.277 56.212 54.840 0.159 0.000 0.749 66 L CB -0.467 41.632 42.059 0.066 0.000 0.901 66 L HN 0.118 nan 8.230 nan 0.000 0.433 67 V N 0.027 119.949 119.914 0.013 0.000 2.343 67 V HA -0.274 3.846 4.120 0.000 0.000 0.247 67 V C 2.136 178.239 176.094 0.015 0.000 1.051 67 V CA 1.975 64.257 62.300 -0.030 0.000 1.036 67 V CB -0.738 31.032 31.823 -0.088 0.000 0.654 67 V HN 0.491 nan 8.190 nan 0.000 0.451 68 D N -1.062 119.349 120.400 0.017 0.000 2.144 68 D HA -0.192 4.448 4.640 0.000 0.000 0.199 68 D C 1.897 178.180 176.300 -0.028 0.000 0.984 68 D CA 1.434 55.419 54.000 -0.025 0.000 0.834 68 D CB -0.331 40.425 40.800 -0.073 0.000 0.955 68 D HN 0.591 nan 8.370 nan 0.000 0.465 69 Y N 1.604 121.822 120.300 -0.136 0.000 2.128 69 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 69 Y C 2.285 178.205 175.900 0.034 0.000 1.154 69 Y CA 2.111 60.169 58.100 -0.070 0.000 1.149 69 Y CB -0.220 38.168 38.460 -0.120 0.000 0.976 69 Y HN -0.042 nan 8.280 nan 0.000 0.505 70 A N -0.650 122.256 122.820 0.144 0.000 1.902 70 A HA -0.168 4.152 4.320 0.000 0.000 0.217 70 A C 2.210 179.791 177.584 -0.006 0.000 1.181 70 A CA 2.188 54.269 52.037 0.072 0.000 0.623 70 A CB -1.360 17.668 19.000 0.047 0.000 0.818 70 A HN 0.520 nan 8.150 nan 0.000 0.443 71 T N 0.286 114.829 114.554 -0.018 0.000 2.652 71 T HA -0.183 4.167 4.350 0.000 0.000 0.267 71 T C 2.065 176.727 174.700 -0.064 0.000 1.039 71 T CA 1.643 63.722 62.100 -0.035 0.000 1.153 71 T CB -0.314 68.537 68.868 -0.029 0.000 0.863 71 T HN 0.528 nan 8.240 nan 0.000 0.428 72 Q N 0.263 120.010 119.800 -0.088 0.000 2.170 72 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 72 Q C 1.603 177.439 176.000 -0.272 0.000 0.976 72 Q CA 1.376 57.081 55.803 -0.164 0.000 0.858 72 Q CB -0.289 28.341 28.738 -0.180 0.000 0.907 72 Q HN 0.690 nan 8.270 nan 0.000 0.433 73 H N -0.214 118.678 119.070 -0.298 0.000 2.526 73 H HA 0.072 4.628 4.556 0.000 0.000 0.274 73 H C 0.140 175.390 175.328 -0.130 0.000 0.999 73 H CA 0.083 55.973 56.048 -0.263 0.000 1.157 73 H CB 0.002 29.506 29.762 -0.429 0.000 1.407 73 H HN 0.188 nan 8.280 nan 0.000 0.568 74 N N 0.953 119.636 118.700 -0.029 0.000 2.727 74 N HA -0.230 4.510 4.740 0.000 0.000 0.249 74 N C -1.084 174.438 175.510 0.019 0.000 1.048 74 N CA 0.546 53.589 53.050 -0.012 0.000 0.714 74 N CB -0.756 37.721 38.487 -0.018 0.000 0.959 74 N HN 0.421 nan 8.380 nan 0.000 0.544 75 K N 0.272 120.688 120.400 0.027 0.000 2.221 75 K HA 0.449 4.769 4.320 0.000 0.000 0.243 75 K C 0.114 176.702 176.600 -0.020 0.000 0.968 75 K CA -0.770 55.535 56.287 0.031 0.000 0.846 75 K CB 1.478 34.025 32.500 0.078 0.000 1.141 75 K HN 0.073 nan 8.250 nan 0.000 0.434 76 K N 0.518 120.878 120.400 -0.066 0.000 2.245 76 K HA 0.576 4.896 4.320 0.000 0.000 0.234 76 K C -0.831 175.646 176.600 -0.205 0.000 1.021 76 K CA -0.930 55.272 56.287 -0.140 0.000 0.898 76 K CB 1.653 34.047 32.500 -0.177 0.000 1.163 76 K HN 0.139 nan 8.250 nan 0.000 0.459 77 V N 1.467 121.222 119.914 -0.264 0.000 2.709 77 V HA 0.365 4.485 4.120 0.000 0.000 0.308 77 V C -0.711 175.149 176.094 -0.388 0.000 1.062 77 V CA -0.965 61.158 62.300 -0.296 0.000 0.901 77 V CB 1.790 33.444 31.823 -0.282 0.000 1.003 77 V HN 0.631 nan 8.190 nan 0.000 0.425 78 R N 2.731 123.020 120.500 -0.352 0.000 2.215 78 R HA 0.487 4.827 4.340 0.000 0.000 0.337 78 R C 0.468 176.585 176.300 -0.304 0.000 1.010 78 R CA -0.380 55.534 56.100 -0.311 0.000 0.871 78 R CB 1.495 31.675 30.300 -0.199 0.000 1.134 78 R HN 0.912 nan 8.270 nan 0.000 0.477 79 G N 1.687 110.124 108.800 -0.605 0.000 2.365 79 G HA2 0.058 4.018 3.960 0.000 0.000 0.249 79 G HA3 0.058 4.018 3.960 0.000 0.000 0.249 79 G C -0.728 174.180 174.900 0.014 0.000 1.288 79 G CA 0.129 44.759 45.100 -0.783 0.000 0.887 79 G HN 0.664 nan 8.290 nan 0.000 0.524 80 H N -0.120 119.027 119.070 0.128 0.000 3.181 80 H HA 0.564 5.120 4.556 0.000 0.000 0.331 80 H C -0.793 174.696 175.328 0.268 0.000 0.988 80 H CA -0.221 55.943 56.048 0.193 0.000 1.449 80 H CB 1.887 31.723 29.762 0.123 0.000 1.749 80 H HN 0.668 nan 8.280 nan 0.000 0.501 81 T N 4.659 119.183 114.554 -0.051 0.000 2.923 81 T HA 0.271 4.621 4.350 0.000 0.000 0.311 81 T C 0.536 175.322 174.700 0.142 0.000 1.183 81 T CA -0.666 61.407 62.100 -0.045 0.000 1.020 81 T CB 1.126 69.691 68.868 -0.504 0.000 1.165 81 T HN 0.545 nan 8.240 nan 0.000 0.482 82 L N 2.626 123.915 121.223 0.110 0.000 2.127 82 L HA 0.345 4.685 4.340 0.000 0.000 0.203 82 L C 0.263 177.246 176.870 0.189 0.000 1.080 82 L CA 0.528 55.410 54.840 0.070 0.000 0.768 82 L CB 0.176 42.135 42.059 -0.166 0.000 0.924 82 L HN 0.372 nan 8.230 nan 0.000 0.444 83 V N -0.910 119.062 119.914 0.096 0.000 2.482 83 V HA 0.389 4.510 4.120 0.000 0.000 0.295 83 V C -1.474 174.678 176.094 0.096 0.000 1.026 83 V CA -0.564 61.719 62.300 -0.029 0.000 0.856 83 V CB 1.940 33.600 31.823 -0.272 0.000 1.001 83 V HN 0.234 nan 8.190 nan 0.000 0.424 84 W N 5.483 126.736 121.300 -0.078 0.000 3.571 84 W HA 0.448 5.108 4.660 0.000 0.000 0.294 84 W C 0.787 177.370 176.519 0.107 0.000 1.257 84 W CA -0.936 56.428 57.345 0.033 0.000 1.206 84 W CB 1.244 30.693 29.460 -0.018 0.000 1.325 84 W HN 0.770 nan 8.180 nan 0.000 0.546 85 H N 1.090 120.173 119.070 0.023 0.000 2.502 85 H HA 0.167 4.723 4.556 0.000 0.000 0.283 85 H C 0.229 175.242 175.328 -0.525 0.000 1.015 85 H CA 0.958 56.889 56.048 -0.194 0.000 1.298 85 H CB -0.000 29.691 29.762 -0.117 0.000 1.411 85 H HN 0.093 nan 8.280 nan 0.000 0.556 86 S N 0.200 114.829 115.700 -1.786 0.000 2.654 86 S HA 0.166 4.636 4.470 0.000 0.000 0.283 86 S C -0.010 173.851 174.600 -1.231 0.000 1.180 86 S CA -0.459 56.796 58.200 -1.575 0.000 1.021 86 S CB 0.748 62.805 63.200 -1.905 0.000 1.018 86 S HN 0.540 nan 8.310 nan 0.000 0.532 87 Q N -0.052 119.323 119.800 -0.708 0.000 2.434 87 Q HA -0.227 4.113 4.340 0.000 0.000 0.299 87 Q C -1.058 174.784 176.000 -0.263 0.000 1.286 87 Q CA 0.353 55.939 55.803 -0.361 0.000 0.872 87 Q CB -1.391 27.233 28.738 -0.190 0.000 1.193 87 Q HN 0.481 nan 8.270 nan 0.000 0.466 88 L N 0.310 121.305 121.223 -0.380 0.000 2.307 88 L HA 0.566 4.906 4.340 0.000 0.000 0.284 88 L C -2.235 174.338 176.870 -0.494 0.000 1.023 88 L CA -1.998 52.554 54.840 -0.480 0.000 0.810 88 L CB 1.077 42.796 42.059 -0.567 0.000 1.231 88 L HN -0.194 nan 8.230 nan 0.000 0.423 89 P HA 0.173 nan 4.420 nan 0.000 0.269 89 P C 0.348 177.328 177.300 -0.533 0.000 1.209 89 P CA -0.168 62.664 63.100 -0.446 0.000 0.776 89 P CB 0.642 32.096 31.700 -0.410 0.000 0.876 90 S N 1.896 117.431 115.700 -0.275 0.000 2.442 90 S HA -0.150 4.320 4.470 0.000 0.000 0.236 90 S C 1.703 176.182 174.600 -0.200 0.000 1.007 90 S CA 0.443 58.505 58.200 -0.229 0.000 0.965 90 S CB -1.193 61.939 63.200 -0.114 0.000 0.773 90 S HN 0.734 nan 8.310 nan 0.000 0.504 91 W N 2.004 123.197 121.300 -0.178 0.000 2.392 91 W HA -0.031 4.629 4.660 0.000 0.000 0.279 91 W C 1.228 177.627 176.519 -0.200 0.000 1.225 91 W CA 0.771 58.024 57.345 -0.155 0.000 1.233 91 W CB -0.889 28.505 29.460 -0.110 0.000 1.122 91 W HN 0.192 nan 8.180 nan 0.000 0.561 92 V N 2.593 121.950 119.914 -0.929 0.000 2.346 92 V HA -0.273 3.847 4.120 0.000 0.000 0.244 92 V C 2.915 178.628 176.094 -0.635 0.000 1.037 92 V CA 2.671 64.378 62.300 -0.990 0.000 1.029 92 V CB -1.189 29.709 31.823 -1.542 0.000 0.663 92 V HN 0.325 nan 8.190 nan 0.000 0.454 93 S N -0.615 114.740 115.700 -0.575 0.000 2.515 93 S HA -0.078 4.392 4.470 0.000 0.000 0.231 93 S C 1.801 176.229 174.600 -0.287 0.000 0.987 93 S CA 1.198 59.129 58.200 -0.448 0.000 0.936 93 S CB -0.254 62.706 63.200 -0.399 0.000 0.766 93 S HN 0.436 nan 8.310 nan 0.000 0.528 94 S N 1.014 116.586 115.700 -0.213 0.000 2.527 94 S HA 0.330 4.801 4.470 0.000 0.000 0.222 94 S C 0.602 175.146 174.600 -0.094 0.000 0.985 94 S CA -0.178 57.951 58.200 -0.119 0.000 0.921 94 S CB -0.427 62.739 63.200 -0.056 0.000 0.772 94 S HN 0.535 nan 8.310 nan 0.000 0.529 95 I N 1.683 122.182 120.570 -0.119 0.000 2.668 95 I HA 0.044 4.214 4.170 0.000 0.000 0.285 95 I C 1.456 177.514 176.117 -0.098 0.000 1.168 95 I CA -0.056 61.196 61.300 -0.079 0.000 1.424 95 I CB 0.841 38.790 38.000 -0.085 0.000 1.377 95 I HN 0.180 nan 8.210 nan 0.000 0.560 96 G N 4.178 112.941 108.800 -0.062 0.000 3.159 96 G HA2 0.018 3.978 3.960 0.000 0.000 0.232 96 G HA3 0.018 3.978 3.960 0.000 0.000 0.232 96 G C -0.063 174.805 174.900 -0.054 0.000 1.116 96 G CA -0.018 45.045 45.100 -0.063 0.000 0.767 96 G HN 0.659 nan 8.290 nan 0.000 0.547 97 D N -0.621 119.753 120.400 -0.043 0.000 2.492 97 D HA 0.595 5.235 4.640 0.000 0.000 0.248 97 D C 1.363 177.648 176.300 -0.026 0.000 1.101 97 D CA -0.103 53.880 54.000 -0.028 0.000 0.840 97 D CB 1.677 42.470 40.800 -0.011 0.000 1.209 97 D HN -0.054 nan 8.370 nan 0.000 0.524 98 A N 4.070 126.874 122.820 -0.028 0.000 1.884 98 A HA -0.275 4.045 4.320 0.000 0.000 0.219 98 A C 1.845 179.434 177.584 0.009 0.000 1.197 98 A CA 1.568 53.594 52.037 -0.019 0.000 0.637 98 A CB -0.584 18.403 19.000 -0.021 0.000 0.827 98 A HN 0.704 nan 8.150 nan 0.000 0.450 99 N N -0.486 118.222 118.700 0.013 0.000 2.166 99 N HA -0.089 4.651 4.740 0.000 0.000 0.186 99 N C 1.713 177.250 175.510 0.044 0.000 1.019 99 N CA 1.801 54.868 53.050 0.028 0.000 0.856 99 N CB -0.906 37.595 38.487 0.022 0.000 0.993 99 N HN 0.533 nan 8.380 nan 0.000 0.426 100 T N 1.490 116.067 114.554 0.039 0.000 2.746 100 T HA -0.083 4.267 4.350 0.000 0.000 0.267 100 T C 1.954 176.706 174.700 0.086 0.000 1.039 100 T CA 0.569 62.705 62.100 0.059 0.000 1.142 100 T CB -0.330 68.566 68.868 0.046 0.000 0.866 100 T HN 0.075 nan 8.240 nan 0.000 0.444 101 L N 1.327 122.584 121.223 0.057 0.000 2.046 101 L HA 0.021 4.361 4.340 0.000 0.000 0.208 101 L C 2.548 179.504 176.870 0.143 0.000 1.077 101 L CA 1.693 56.577 54.840 0.073 0.000 0.747 101 L CB -0.508 41.544 42.059 -0.013 0.000 0.896 101 L HN 0.080 nan 8.230 nan 0.000 0.432 102 R N -1.086 119.482 120.500 0.113 0.000 2.083 102 R HA -0.170 4.170 4.340 0.000 0.000 0.237 102 R C 2.196 178.577 176.300 0.136 0.000 1.137 102 R CA 1.915 58.089 56.100 0.123 0.000 0.951 102 R CB -0.274 30.076 30.300 0.083 0.000 0.851 102 R HN 0.442 nan 8.270 nan 0.000 0.434 103 S N -0.050 115.724 115.700 0.124 0.000 2.356 103 S HA -0.100 4.370 4.470 0.000 0.000 0.223 103 S C 1.965 176.679 174.600 0.189 0.000 1.032 103 S CA 1.303 59.581 58.200 0.130 0.000 1.005 103 S CB -0.169 63.096 63.200 0.108 0.000 0.867 103 S HN 0.160 nan 8.310 nan 0.000 0.449 104 V N 2.089 122.148 119.914 0.242 0.000 2.295 104 V HA -0.191 3.930 4.120 0.000 0.000 0.246 104 V C 2.303 178.657 176.094 0.433 0.000 1.049 104 V CA 1.987 64.510 62.300 0.371 0.000 1.024 104 V CB -0.512 31.570 31.823 0.433 0.000 0.648 104 V HN 0.502 nan 8.190 nan 0.000 0.447 105 M N -0.575 119.273 119.600 0.412 0.000 2.132 105 M HA -0.172 4.308 4.480 0.000 0.000 0.263 105 M C 2.200 178.631 176.300 0.218 0.000 1.065 105 M CA 2.104 57.661 55.300 0.428 0.000 1.122 105 M CB -0.283 32.573 32.600 0.427 0.000 1.365 105 M HN 0.416 nan 8.290 nan 0.000 0.411 106 T N 0.597 115.251 114.554 0.167 0.000 2.708 106 T HA -0.168 4.182 4.350 0.000 0.000 0.266 106 T C 1.463 176.205 174.700 0.071 0.000 1.037 106 T CA 1.902 64.054 62.100 0.087 0.000 1.146 106 T CB -0.563 68.350 68.868 0.076 0.000 0.865 106 T HN 0.492 nan 8.240 nan 0.000 0.435 107 N N 0.403 119.182 118.700 0.132 0.000 2.084 107 N HA -0.165 4.575 4.740 0.000 0.000 0.190 107 N C 1.729 177.334 175.510 0.157 0.000 1.030 107 N CA 1.674 54.812 53.050 0.147 0.000 0.849 107 N CB -0.316 38.303 38.487 0.220 0.000 1.012 107 N HN 0.501 nan 8.380 nan 0.000 0.423 108 H N -0.043 119.072 119.070 0.076 0.000 2.290 108 H HA -0.012 4.545 4.556 0.000 0.000 0.298 108 H C 1.943 177.162 175.328 -0.181 0.000 1.087 108 H CA 2.226 58.220 56.048 -0.091 0.000 1.291 108 H CB -0.357 28.962 29.762 -0.739 0.000 1.369 108 H HN 0.285 nan 8.280 nan 0.000 0.492 109 I N -0.122 120.307 120.570 -0.235 0.000 2.179 109 I HA -0.272 3.899 4.170 0.000 0.000 0.242 109 I C 2.389 178.323 176.117 -0.305 0.000 1.088 109 I CA 1.553 62.658 61.300 -0.325 0.000 1.357 109 I CB -0.398 37.468 38.000 -0.222 0.000 1.051 109 I HN 0.350 nan 8.210 nan 0.000 0.409 110 N N 0.790 119.378 118.700 -0.186 0.000 2.104 110 N HA -0.214 4.526 4.740 0.000 0.000 0.190 110 N C 1.804 177.188 175.510 -0.211 0.000 1.024 110 N CA 1.493 54.446 53.050 -0.162 0.000 0.853 110 N CB 0.016 38.450 38.487 -0.087 0.000 1.008 110 N HN 0.207 nan 8.380 nan 0.000 0.424 111 E N -0.313 119.735 120.200 -0.253 0.000 2.072 111 E HA -0.052 4.298 4.350 0.000 0.000 0.190 111 E C 2.094 178.504 176.600 -0.316 0.000 0.982 111 E CA 0.588 56.772 56.400 -0.360 0.000 0.803 111 E CB -0.318 28.962 29.700 -0.699 0.000 0.755 111 E HN 0.231 nan 8.360 nan 0.000 0.453 112 V N 0.966 120.718 119.914 -0.270 0.000 2.283 112 V HA -0.172 3.948 4.120 0.000 0.000 0.243 112 V C 2.567 178.595 176.094 -0.109 0.000 1.039 112 V CA 1.143 63.392 62.300 -0.085 0.000 1.016 112 V CB -0.468 31.233 31.823 -0.202 0.000 0.650 112 V HN 0.039 nan 8.190 nan 0.000 0.449 113 V N 1.071 120.785 119.914 -0.333 0.000 2.407 113 V HA -0.178 3.942 4.120 0.000 0.000 0.248 113 V C 2.607 178.675 176.094 -0.043 0.000 1.055 113 V CA 2.190 64.348 62.300 -0.236 0.000 1.049 113 V CB -1.385 30.166 31.823 -0.454 0.000 0.662 113 V HN 0.617 nan 8.190 nan 0.000 0.455 114 G N -0.467 108.238 108.800 -0.159 0.000 2.402 114 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 114 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 114 G C 1.702 176.459 174.900 -0.238 0.000 1.162 114 G CA 0.812 45.816 45.100 -0.160 0.000 0.777 114 G HN 0.434 nan 8.290 nan 0.000 0.539 115 R N -0.702 119.539 120.500 -0.431 0.000 2.091 115 R HA -0.104 4.236 4.340 0.000 0.000 0.238 115 R C 1.432 177.358 176.300 -0.623 0.000 1.136 115 R CA 1.287 56.941 56.100 -0.744 0.000 0.959 115 R CB -0.307 29.137 30.300 -1.427 0.000 0.856 115 R HN 0.442 nan 8.270 nan 0.000 0.437 116 Y N 0.802 121.063 120.300 -0.065 0.000 2.532 116 Y HA 0.214 4.765 4.550 0.000 0.000 0.283 116 Y C 0.148 176.087 175.900 0.065 0.000 1.181 116 Y CA -0.326 57.793 58.100 0.031 0.000 1.256 116 Y CB -0.223 38.331 38.460 0.157 0.000 1.112 116 Y HN -0.065 nan 8.280 nan 0.000 0.521 117 K N 0.771 121.234 120.400 0.104 0.000 2.504 117 K HA 0.116 4.436 4.320 0.000 0.000 0.278 117 K C 1.303 177.951 176.600 0.081 0.000 1.025 117 K CA 1.298 57.644 56.287 0.098 0.000 1.093 117 K CB -0.187 32.326 32.500 0.022 0.000 0.873 117 K HN 0.614 nan 8.250 nan 0.000 0.483 118 G N 3.680 112.536 108.800 0.093 0.000 2.179 118 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 118 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 118 G C 0.489 175.418 174.900 0.048 0.000 0.977 118 G CA 0.686 45.823 45.100 0.061 0.000 0.641 118 G HN 0.719 nan 8.290 nan 0.000 0.533 119 K N -0.482 119.957 120.400 0.065 0.000 2.374 119 K HA 0.404 4.724 4.320 0.000 0.000 0.202 119 K C 0.189 176.765 176.600 -0.040 0.000 1.040 119 K CA -0.119 56.186 56.287 0.029 0.000 1.085 119 K CB 0.894 33.437 32.500 0.071 0.000 0.873 119 K HN 0.307 nan 8.250 nan 0.000 0.539 120 I N 1.476 122.016 120.570 -0.050 0.000 2.436 120 I HA 0.181 4.352 4.170 0.000 0.000 0.289 120 I C 0.834 176.858 176.117 -0.156 0.000 1.010 120 I CA -0.299 60.872 61.300 -0.215 0.000 1.098 120 I CB 1.640 39.401 38.000 -0.398 0.000 1.266 120 I HN 0.066 nan 8.210 nan 0.000 0.434 121 M N 6.008 125.479 119.600 -0.214 0.000 2.134 121 M HA 0.049 4.529 4.480 0.000 0.000 0.262 121 M C -0.086 176.235 176.300 0.034 0.000 1.076 121 M CA 1.733 56.945 55.300 -0.148 0.000 1.143 121 M CB 0.365 32.765 32.600 -0.334 0.000 1.346 121 M HN 0.556 nan 8.290 nan 0.000 0.421 122 H N -2.241 116.733 119.070 -0.159 0.000 2.690 122 H HA 0.259 4.815 4.556 0.000 0.000 0.368 122 H C -1.959 173.264 175.328 -0.176 0.000 1.150 122 H CA -1.053 54.961 56.048 -0.056 0.000 1.174 122 H CB 1.205 30.838 29.762 -0.214 0.000 1.684 122 H HN 0.300 nan 8.280 nan 0.000 0.538 123 W N 1.718 123.164 121.300 0.243 0.000 2.587 123 W HA 0.186 4.846 4.660 0.000 0.000 0.324 123 W C -0.651 175.965 176.519 0.162 0.000 1.040 123 W CA -0.597 56.838 57.345 0.149 0.000 1.222 123 W CB 1.394 30.908 29.460 0.091 0.000 1.381 123 W HN 0.502 nan 8.180 nan 0.000 0.483 124 D N 3.286 123.939 120.400 0.421 0.000 2.435 124 D HA 0.054 4.694 4.640 0.000 0.000 0.230 124 D C 1.076 177.498 176.300 0.202 0.000 1.215 124 D CA 0.241 54.422 54.000 0.302 0.000 0.947 124 D CB 1.245 42.209 40.800 0.273 0.000 1.048 124 D HN 0.111 nan 8.370 nan 0.000 0.512 125 V N 2.043 121.993 119.914 0.060 0.000 2.323 125 V HA -0.106 4.014 4.120 0.000 0.000 0.244 125 V C 1.128 177.084 176.094 -0.229 0.000 1.041 125 V CA 1.027 63.177 62.300 -0.250 0.000 1.025 125 V CB -0.089 31.229 31.823 -0.842 0.000 0.656 125 V HN 0.462 nan 8.190 nan 0.000 0.451 126 V N -1.127 118.698 119.914 -0.148 0.000 2.680 126 V HA 0.758 4.878 4.120 0.000 0.000 0.309 126 V C -0.992 175.146 176.094 0.074 0.000 1.052 126 V CA -0.880 61.423 62.300 0.006 0.000 0.908 126 V CB 1.889 33.749 31.823 0.062 0.000 1.001 126 V HN 0.315 nan 8.190 nan 0.000 0.431 127 N N 1.839 120.575 118.700 0.060 0.000 2.296 127 N HA 0.401 5.141 4.740 0.000 0.000 0.294 127 N C -0.424 175.159 175.510 0.121 0.000 1.033 127 N CA -0.213 52.796 53.050 -0.067 0.000 0.839 127 N CB 1.680 39.829 38.487 -0.564 0.000 1.395 127 N HN 0.969 nan 8.380 nan 0.000 0.479 128 E N 1.426 121.700 120.200 0.123 0.000 2.297 128 E HA -0.218 4.132 4.350 0.000 0.000 0.228 128 E C 0.758 177.500 176.600 0.238 0.000 1.213 128 E CA 0.602 57.126 56.400 0.207 0.000 0.712 128 E CB -1.424 28.555 29.700 0.466 0.000 1.202 128 E HN 0.691 nan 8.360 nan 0.000 0.376 129 I N -3.596 117.052 120.570 0.130 0.000 3.251 129 I HA 0.103 4.273 4.170 0.000 0.000 0.277 129 I C 0.495 176.473 176.117 -0.232 0.000 1.268 129 I CA 0.463 61.786 61.300 0.038 0.000 1.449 129 I CB 0.161 38.211 38.000 0.084 0.000 1.083 129 I HN -0.062 nan 8.210 nan 0.000 0.464 130 F N 2.198 122.146 119.950 -0.003 0.000 2.422 130 F HA 0.435 4.963 4.527 0.000 0.000 0.333 130 F C 0.621 176.339 175.800 -0.136 0.000 1.095 130 F CA -0.988 56.922 58.000 -0.151 0.000 1.038 130 F CB 0.721 39.602 39.000 -0.198 0.000 1.156 130 F HN -0.059 nan 8.300 nan 0.000 0.483 131 N N 1.717 120.450 118.700 0.056 0.000 2.381 131 N HA 0.047 4.788 4.740 0.000 0.000 0.254 131 N C 0.983 176.502 175.510 0.015 0.000 1.264 131 N CA -0.224 52.841 53.050 0.025 0.000 0.942 131 N CB 0.617 39.101 38.487 -0.006 0.000 1.190 131 N HN 0.564 nan 8.380 nan 0.000 0.495 132 E N 0.506 120.732 120.200 0.044 0.000 2.153 132 E HA -0.173 4.177 4.350 0.000 0.000 0.194 132 E C 0.541 177.035 176.600 -0.177 0.000 0.988 132 E CA 1.130 57.553 56.400 0.039 0.000 0.811 132 E CB -0.227 29.595 29.700 0.203 0.000 0.746 132 E HN 0.627 nan 8.360 nan 0.000 0.466 133 D N -1.171 119.158 120.400 -0.118 0.000 2.328 133 D HA 0.087 4.727 4.640 0.000 0.000 0.226 133 D C 1.219 177.408 176.300 -0.184 0.000 1.066 133 D CA 0.674 54.576 54.000 -0.164 0.000 0.861 133 D CB 0.123 40.875 40.800 -0.081 0.000 0.912 133 D HN 0.160 nan 8.370 nan 0.000 0.521 134 G N -0.104 108.581 108.800 -0.191 0.000 2.175 134 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 134 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 134 G C 0.521 175.344 174.900 -0.128 0.000 0.982 134 G CA 0.385 45.352 45.100 -0.223 0.000 0.641 134 G HN 0.749 nan 8.290 nan 0.000 0.527 135 T N -1.060 113.440 114.554 -0.089 0.000 2.816 135 T HA 0.649 5.000 4.350 0.000 0.000 0.282 135 T C 0.296 174.862 174.700 -0.222 0.000 0.993 135 T CA -0.598 61.432 62.100 -0.116 0.000 0.994 135 T CB 1.228 70.073 68.868 -0.038 0.000 1.025 135 T HN 0.270 nan 8.240 nan 0.000 0.529 136 F N 1.054 120.854 119.950 -0.249 0.000 2.456 136 F HA 0.339 4.867 4.527 0.000 0.000 0.358 136 F C 1.476 177.004 175.800 -0.454 0.000 1.095 136 F CA -0.790 56.880 58.000 -0.550 0.000 1.216 136 F CB 0.540 38.800 39.000 -1.234 0.000 1.125 136 F HN 0.521 nan 8.300 nan 0.000 0.549 137 R N 2.630 123.052 120.500 -0.131 0.000 2.502 137 R HA -0.035 4.305 4.340 0.000 0.000 0.292 137 R C -0.337 175.922 176.300 -0.068 0.000 0.998 137 R CA -0.034 56.002 56.100 -0.107 0.000 1.056 137 R CB -0.012 30.204 30.300 -0.140 0.000 0.939 137 R HN 0.665 nan 8.270 nan 0.000 0.411 138 N N 2.155 120.838 118.700 -0.028 0.000 3.254 138 N HA -0.013 4.727 4.740 0.000 0.000 0.308 138 N C -0.530 174.977 175.510 -0.004 0.000 1.281 138 N CA -0.168 52.928 53.050 0.075 0.000 1.212 138 N CB 0.601 39.131 38.487 0.072 0.000 1.478 138 N HN 0.537 nan 8.380 nan 0.000 0.548 139 S N -1.348 114.341 115.700 -0.019 0.000 2.634 139 S HA 0.119 4.589 4.470 0.000 0.000 0.261 139 S C 1.423 175.911 174.600 -0.187 0.000 1.271 139 S CA -0.896 57.245 58.200 -0.098 0.000 0.985 139 S CB 1.173 64.364 63.200 -0.015 0.000 0.968 139 S HN 0.100 nan 8.310 nan 0.000 0.568 140 V N 0.653 120.332 119.914 -0.391 0.000 2.392 140 V HA -0.112 4.008 4.120 0.000 0.000 0.249 140 V C 1.816 177.575 176.094 -0.557 0.000 1.059 140 V CA 1.937 63.927 62.300 -0.517 0.000 1.051 140 V CB -1.211 30.198 31.823 -0.691 0.000 0.658 140 V HN 0.799 nan 8.190 nan 0.000 0.455 141 F N -0.688 119.023 119.950 -0.398 0.000 2.102 141 F HA -0.128 4.399 4.527 0.000 0.000 0.298 141 F C 2.290 177.796 175.800 -0.490 0.000 1.105 141 F CA 2.324 59.964 58.000 -0.601 0.000 1.239 141 F CB -1.231 37.056 39.000 -1.189 0.000 0.991 141 F HN 0.283 nan 8.300 nan 0.000 0.474 142 Y N 1.110 121.218 120.300 -0.320 0.000 2.220 142 Y HA -0.138 4.412 4.550 0.000 0.000 0.291 142 Y C 2.153 178.030 175.900 -0.038 0.000 1.129 142 Y CA 1.367 59.443 58.100 -0.040 0.000 1.161 142 Y CB -0.638 37.854 38.460 0.053 0.000 0.997 142 Y HN -0.075 nan 8.280 nan 0.000 0.522 143 N N 0.040 118.685 118.700 -0.091 0.000 2.166 143 N HA -0.131 4.609 4.740 0.000 0.000 0.186 143 N C 1.686 177.087 175.510 -0.181 0.000 1.019 143 N CA 1.683 54.654 53.050 -0.131 0.000 0.856 143 N CB -0.291 38.151 38.487 -0.074 0.000 0.993 143 N HN 0.397 nan 8.380 nan 0.000 0.426 144 L N -0.803 120.316 121.223 -0.173 0.000 2.253 144 L HA 0.168 4.509 4.340 0.000 0.000 0.205 144 L C 1.422 178.226 176.870 -0.110 0.000 1.078 144 L CA 0.506 55.266 54.840 -0.134 0.000 0.805 144 L CB 0.046 42.028 42.059 -0.128 0.000 0.963 144 L HN 0.075 nan 8.230 nan 0.000 0.459 145 L N -1.052 120.115 121.223 -0.092 0.000 2.638 145 L HA 0.346 4.686 4.340 0.000 0.000 0.232 145 L C 1.177 178.004 176.870 -0.071 0.000 1.099 145 L CA 0.175 55.000 54.840 -0.025 0.000 0.883 145 L CB 0.077 42.195 42.059 0.098 0.000 1.136 145 L HN 0.334 nan 8.230 nan 0.000 0.492 146 G N 1.086 109.733 108.800 -0.256 0.000 2.645 146 G HA2 -0.372 3.588 3.960 0.000 0.000 0.246 146 G HA3 -0.372 3.588 3.960 0.000 0.000 0.246 146 G C 0.558 175.369 174.900 -0.148 0.000 1.322 146 G CA 0.409 45.223 45.100 -0.476 0.000 0.898 146 G HN 0.347 nan 8.290 nan 0.000 0.573 147 E N -0.567 119.544 120.200 -0.149 0.000 2.209 147 E HA -0.160 4.190 4.350 0.000 0.000 0.196 147 E C 1.653 178.130 176.600 -0.206 0.000 0.993 147 E CA 1.454 57.725 56.400 -0.215 0.000 0.819 147 E CB -0.171 29.496 29.700 -0.054 0.000 0.745 147 E HN 0.457 nan 8.360 nan 0.000 0.477 148 D N -0.053 120.295 120.400 -0.087 0.000 2.309 148 D HA -0.159 4.481 4.640 0.000 0.000 0.212 148 D C 1.586 177.835 176.300 -0.086 0.000 0.968 148 D CA 0.631 54.581 54.000 -0.083 0.000 0.882 148 D CB -0.362 40.428 40.800 -0.018 0.000 0.918 148 D HN 0.423 nan 8.370 nan 0.000 0.503 149 F N 0.099 119.994 119.950 -0.091 0.000 2.202 149 F HA -0.194 4.333 4.527 0.000 0.000 0.301 149 F C 1.852 177.584 175.800 -0.114 0.000 1.082 149 F CA 0.741 58.706 58.000 -0.058 0.000 1.313 149 F CB -0.847 38.166 39.000 0.022 0.000 1.024 149 F HN -0.157 nan 8.300 nan 0.000 0.495 150 V N 2.614 121.943 119.914 -0.975 0.000 2.261 150 V HA -0.301 3.819 4.120 0.000 0.000 0.246 150 V C 2.890 178.756 176.094 -0.381 0.000 1.047 150 V CA 2.498 64.285 62.300 -0.854 0.000 1.015 150 V CB -1.004 30.070 31.823 -1.248 0.000 0.642 150 V HN 0.529 nan 8.190 nan 0.000 0.446 151 R N 0.655 120.905 120.500 -0.415 0.000 2.081 151 R HA -0.119 4.221 4.340 0.000 0.000 0.235 151 R C 2.181 178.437 176.300 -0.074 0.000 1.131 151 R CA 2.085 58.050 56.100 -0.225 0.000 0.960 151 R CB -0.751 29.428 30.300 -0.202 0.000 0.856 151 R HN 0.418 nan 8.270 nan 0.000 0.436 152 I N 1.875 122.408 120.570 -0.062 0.000 2.226 152 I HA -0.236 3.934 4.170 0.000 0.000 0.245 152 I C 2.862 178.971 176.117 -0.014 0.000 1.100 152 I CA 1.492 62.787 61.300 -0.008 0.000 1.374 152 I CB -0.431 37.589 38.000 0.033 0.000 1.057 152 I HN 0.373 nan 8.210 nan 0.000 0.413 153 A N 0.618 123.412 122.820 -0.044 0.000 1.877 153 A HA -0.189 4.131 4.320 0.000 0.000 0.216 153 A C 2.121 179.590 177.584 -0.192 0.000 1.186 153 A CA 1.532 53.494 52.037 -0.125 0.000 0.620 153 A CB -0.999 17.890 19.000 -0.185 0.000 0.822 153 A HN 0.319 nan 8.150 nan 0.000 0.443 154 F N 0.239 120.111 119.950 -0.129 0.000 2.146 154 F HA -0.111 4.416 4.527 0.000 0.000 0.298 154 F C 2.484 178.243 175.800 -0.069 0.000 1.096 154 F CA 1.779 59.720 58.000 -0.099 0.000 1.275 154 F CB -0.354 38.569 39.000 -0.128 0.000 1.008 154 F HN 0.295 nan 8.300 nan 0.000 0.480 155 E N -0.534 119.726 120.200 0.099 0.000 2.118 155 E HA -0.187 4.164 4.350 0.000 0.000 0.195 155 E C 2.109 178.717 176.600 0.013 0.000 0.992 155 E CA 1.834 58.263 56.400 0.048 0.000 0.804 155 E CB -0.359 29.355 29.700 0.025 0.000 0.741 155 E HN 0.347 nan 8.360 nan 0.000 0.458 156 T N 0.782 115.325 114.554 -0.018 0.000 2.737 156 T HA -0.125 4.225 4.350 0.000 0.000 0.265 156 T C 2.005 176.659 174.700 -0.077 0.000 1.038 156 T CA 1.203 63.275 62.100 -0.046 0.000 1.144 156 T CB -0.191 68.642 68.868 -0.058 0.000 0.866 156 T HN 0.247 nan 8.240 nan 0.000 0.434 157 A N 1.804 124.558 122.820 -0.111 0.000 1.902 157 A HA -0.083 4.237 4.320 0.000 0.000 0.217 157 A C 2.249 179.815 177.584 -0.029 0.000 1.181 157 A CA 1.902 53.854 52.037 -0.142 0.000 0.623 157 A CB -0.532 18.344 19.000 -0.207 0.000 0.818 157 A HN 0.333 nan 8.150 nan 0.000 0.443 158 R N 0.360 120.878 120.500 0.031 0.000 2.091 158 R HA -0.071 4.270 4.340 0.000 0.000 0.238 158 R C 2.082 178.406 176.300 0.039 0.000 1.136 158 R CA 2.128 58.268 56.100 0.066 0.000 0.959 158 R CB -0.867 29.482 30.300 0.082 0.000 0.856 158 R HN 0.380 nan 8.270 nan 0.000 0.437 159 A N -0.066 122.763 122.820 0.014 0.000 1.930 159 A HA 0.063 4.383 4.320 0.000 0.000 0.217 159 A C 2.313 179.894 177.584 -0.005 0.000 1.175 159 A CA 1.549 53.589 52.037 0.006 0.000 0.627 159 A CB -0.848 18.150 19.000 -0.002 0.000 0.815 159 A HN 0.496 nan 8.150 nan 0.000 0.443 160 A N -1.541 121.265 122.820 -0.024 0.000 2.016 160 A HA 0.126 4.446 4.320 0.000 0.000 0.217 160 A C 0.785 178.368 177.584 -0.002 0.000 1.162 160 A CA 1.467 53.480 52.037 -0.040 0.000 0.662 160 A CB 0.034 18.978 19.000 -0.094 0.000 0.812 160 A HN 0.369 nan 8.150 nan 0.000 0.450 161 D N -2.324 118.098 120.400 0.037 0.000 2.445 161 D HA 0.288 4.928 4.640 0.000 0.000 0.236 161 D C -2.589 173.775 176.300 0.108 0.000 1.315 161 D CA -1.350 52.705 54.000 0.091 0.000 0.924 161 D CB 1.089 41.991 40.800 0.171 0.000 1.447 161 D HN -0.105 nan 8.370 nan 0.000 0.532 162 P HA -0.006 nan 4.420 nan 0.000 0.228 162 P C 0.516 177.876 177.300 0.100 0.000 1.151 162 P CA 0.728 63.878 63.100 0.082 0.000 0.770 162 P CB 0.455 32.189 31.700 0.057 0.000 0.786 163 D N -1.154 119.311 120.400 0.108 0.000 2.346 163 D HA 0.098 4.738 4.640 0.000 0.000 0.206 163 D C 0.926 177.314 176.300 0.146 0.000 1.001 163 D CA 0.235 54.301 54.000 0.110 0.000 0.871 163 D CB -0.087 40.765 40.800 0.087 0.000 0.943 163 D HN 0.071 nan 8.370 nan 0.000 0.518 164 A N 1.304 124.241 122.820 0.195 0.000 2.388 164 A HA 0.227 4.547 4.320 0.000 0.000 0.257 164 A C 0.455 178.207 177.584 0.281 0.000 1.095 164 A CA -0.292 51.896 52.037 0.252 0.000 0.791 164 A CB 0.629 19.863 19.000 0.390 0.000 1.029 164 A HN -0.222 nan 8.150 nan 0.000 0.489 165 K N 2.291 122.890 120.400 0.331 0.000 2.297 165 K HA 0.323 4.644 4.320 0.000 0.000 0.286 165 K C -0.744 176.111 176.600 0.424 0.000 1.053 165 K CA 0.193 56.683 56.287 0.339 0.000 0.940 165 K CB 0.823 33.561 32.500 0.397 0.000 1.019 165 K HN 0.596 nan 8.250 nan 0.000 0.475 166 L N 4.432 125.866 121.223 0.351 0.000 2.264 166 L HA 0.329 4.669 4.340 0.000 0.000 0.289 166 L C -0.442 176.708 176.870 0.465 0.000 1.044 166 L CA -0.826 54.288 54.840 0.456 0.000 0.807 166 L CB 0.162 42.514 42.059 0.487 0.000 1.192 166 L HN 0.395 nan 8.230 nan 0.000 0.425 167 Y N 3.144 123.651 120.300 0.345 0.000 2.446 167 Y HA 0.490 5.040 4.550 0.000 0.000 0.338 167 Y C 0.078 176.227 175.900 0.415 0.000 1.055 167 Y CA -0.639 57.638 58.100 0.293 0.000 1.101 167 Y CB 2.272 40.819 38.460 0.145 0.000 1.221 167 Y HN 0.419 nan 8.280 nan 0.000 0.460 168 I N 3.379 124.262 120.570 0.522 0.000 2.359 168 I HA 0.403 4.573 4.170 0.000 0.000 0.294 168 I C -1.121 175.200 176.117 0.341 0.000 0.987 168 I CA -0.352 61.219 61.300 0.452 0.000 1.225 168 I CB 0.651 38.923 38.000 0.454 0.000 1.366 168 I HN 0.688 nan 8.210 nan 0.000 0.466 169 N N 5.327 124.182 118.700 0.259 0.000 2.269 169 N HA 0.519 5.260 4.740 0.000 0.000 0.304 169 N C -1.727 173.863 175.510 0.134 0.000 1.072 169 N CA -0.370 52.792 53.050 0.187 0.000 0.802 169 N CB 1.449 40.019 38.487 0.137 0.000 1.348 169 N HN 0.617 nan 8.380 nan 0.000 0.484 170 D N 0.091 120.558 120.400 0.112 0.000 2.653 170 D HA 0.216 4.857 4.640 0.000 0.000 0.258 170 D C -1.278 175.075 176.300 0.088 0.000 1.252 170 D CA -0.303 53.730 54.000 0.056 0.000 0.777 170 D CB 0.935 41.776 40.800 0.069 0.000 1.339 170 D HN 0.442 nan 8.370 nan 0.000 0.422 171 Y N -0.303 120.080 120.300 0.138 0.000 2.519 171 Y HA 0.537 5.087 4.550 0.000 0.000 0.324 171 Y C 0.747 176.740 175.900 0.154 0.000 1.214 171 Y CA -0.840 57.346 58.100 0.144 0.000 1.260 171 Y CB 0.423 39.001 38.460 0.196 0.000 1.311 171 Y HN 0.250 nan 8.280 nan 0.000 0.505 172 N N 0.103 119.058 118.700 0.425 0.000 2.735 172 N HA -0.186 4.554 4.740 0.000 0.000 0.248 172 N C -0.949 174.540 175.510 -0.035 0.000 1.083 172 N CA 1.011 54.210 53.050 0.249 0.000 0.703 172 N CB -1.414 37.367 38.487 0.491 0.000 1.005 172 N HN 0.812 nan 8.380 nan 0.000 0.550 173 L N -0.625 120.572 121.223 -0.043 0.000 3.036 173 L HA 0.211 4.551 4.340 0.000 0.000 0.237 173 L C 0.565 177.329 176.870 -0.178 0.000 1.319 173 L CA -0.171 54.608 54.840 -0.102 0.000 1.112 173 L CB 0.237 42.281 42.059 -0.026 0.000 1.480 173 L HN -0.040 nan 8.230 nan 0.000 0.506 174 D N -0.688 119.480 120.400 -0.385 0.000 2.369 174 D HA 0.064 4.704 4.640 0.000 0.000 0.211 174 D C 0.635 176.679 176.300 -0.427 0.000 1.077 174 D CA 0.429 54.246 54.000 -0.304 0.000 0.842 174 D CB 1.163 41.831 40.800 -0.220 0.000 0.947 174 D HN 0.156 nan 8.370 nan 0.000 0.509 175 S N -0.270 115.041 115.700 -0.647 0.000 2.614 175 S HA 0.519 4.989 4.470 0.000 0.000 0.288 175 S C 0.754 175.184 174.600 -0.283 0.000 1.137 175 S CA -0.429 57.460 58.200 -0.518 0.000 0.992 175 S CB 1.657 64.293 63.200 -0.941 0.000 1.026 175 S HN 0.006 nan 8.310 nan 0.000 0.486 176 A N 3.450 126.178 122.820 -0.153 0.000 1.978 176 A HA -0.032 4.288 4.320 0.000 0.000 0.220 176 A C 2.068 179.601 177.584 -0.084 0.000 1.170 176 A CA 2.130 54.106 52.037 -0.102 0.000 0.636 176 A CB -0.822 18.137 19.000 -0.067 0.000 0.810 176 A HN 1.402 nan 8.150 nan 0.000 0.448 177 S N -2.573 113.090 115.700 -0.061 0.000 2.575 177 S HA 0.136 4.606 4.470 0.000 0.000 0.215 177 S C 0.443 175.052 174.600 0.016 0.000 0.966 177 S CA -0.386 57.799 58.200 -0.024 0.000 0.911 177 S CB -0.474 62.727 63.200 0.003 0.000 0.780 177 S HN 0.413 nan 8.310 nan 0.000 0.514 178 Y N 2.769 122.966 120.300 -0.173 0.000 2.511 178 Y HA 0.506 5.057 4.550 0.000 0.000 0.332 178 Y C 1.513 177.327 175.900 -0.143 0.000 1.177 178 Y CA -0.675 57.334 58.100 -0.151 0.000 1.422 178 Y CB 0.493 38.761 38.460 -0.320 0.000 1.271 178 Y HN 0.159 nan 8.280 nan 0.000 0.550 179 A N 5.819 128.330 122.820 -0.515 0.000 1.927 179 A HA -0.268 4.052 4.320 0.000 0.000 0.220 179 A C 2.251 179.536 177.584 -0.498 0.000 1.185 179 A CA 2.269 54.025 52.037 -0.467 0.000 0.639 179 A CB -0.610 18.121 19.000 -0.449 0.000 0.820 179 A HN 0.890 nan 8.150 nan 0.000 0.451 180 K N -1.255 118.736 120.400 -0.681 0.000 2.062 180 K HA -0.102 4.218 4.320 0.000 0.000 0.205 180 K C 2.062 178.448 176.600 -0.356 0.000 1.051 180 K CA 1.670 57.696 56.287 -0.434 0.000 0.941 180 K CB -0.257 32.115 32.500 -0.213 0.000 0.719 180 K HN 0.507 nan 8.250 nan 0.000 0.440 181 T N 1.318 115.746 114.554 -0.210 0.000 2.746 181 T HA -0.160 4.190 4.350 0.000 0.000 0.267 181 T C 1.799 176.361 174.700 -0.231 0.000 1.039 181 T CA 1.367 63.356 62.100 -0.184 0.000 1.142 181 T CB -0.187 68.603 68.868 -0.130 0.000 0.866 181 T HN 0.360 nan 8.240 nan 0.000 0.444 182 Q N 0.610 120.269 119.800 -0.234 0.000 2.124 182 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 182 Q C 2.729 178.555 176.000 -0.291 0.000 0.977 182 Q CA 1.340 57.007 55.803 -0.226 0.000 0.850 182 Q CB -0.326 28.295 28.738 -0.195 0.000 0.901 182 Q HN 0.582 nan 8.270 nan 0.000 0.429 183 A N 0.711 123.299 122.820 -0.386 0.000 1.898 183 A HA -0.208 4.112 4.320 0.000 0.000 0.216 183 A C 2.044 179.293 177.584 -0.558 0.000 1.181 183 A CA 1.500 53.260 52.037 -0.463 0.000 0.620 183 A CB -0.481 18.158 19.000 -0.603 0.000 0.819 183 A HN 0.359 nan 8.150 nan 0.000 0.442 184 M N 0.556 119.730 119.600 -0.710 0.000 2.080 184 M HA -0.091 4.389 4.480 0.000 0.000 0.260 184 M C 2.137 178.317 176.300 -0.200 0.000 1.068 184 M CA 1.998 57.021 55.300 -0.460 0.000 1.109 184 M CB -0.720 31.719 32.600 -0.269 0.000 1.342 184 M HN 0.363 nan 8.290 nan 0.000 0.405 185 A N -1.337 121.359 122.820 -0.206 0.000 1.877 185 A HA -0.157 4.163 4.320 0.000 0.000 0.216 185 A C 2.356 179.822 177.584 -0.197 0.000 1.186 185 A CA 2.268 54.211 52.037 -0.157 0.000 0.620 185 A CB -1.469 17.445 19.000 -0.144 0.000 0.822 185 A HN 0.617 nan 8.150 nan 0.000 0.443 186 S N -1.707 113.833 115.700 -0.267 0.000 2.359 186 S HA -0.191 4.279 4.470 0.000 0.000 0.224 186 S C 1.923 176.237 174.600 -0.478 0.000 1.035 186 S CA 1.736 59.719 58.200 -0.360 0.000 1.018 186 S CB -0.535 62.400 63.200 -0.442 0.000 0.876 186 S HN 0.614 nan 8.310 nan 0.000 0.448 187 Y N 0.934 120.956 120.300 -0.464 0.000 2.200 187 Y HA -0.045 4.505 4.550 0.000 0.000 0.290 187 Y C 2.537 177.911 175.900 -0.877 0.000 1.137 187 Y CA 1.247 58.845 58.100 -0.836 0.000 1.163 187 Y CB -0.414 37.467 38.460 -0.966 0.000 0.988 187 Y HN 0.109 nan 8.280 nan 0.000 0.518 188 V N 0.310 120.088 119.914 -0.227 0.000 2.343 188 V HA -0.319 3.801 4.120 0.000 0.000 0.247 188 V C 2.324 178.396 176.094 -0.036 0.000 1.051 188 V CA 2.037 64.353 62.300 0.028 0.000 1.036 188 V CB -0.525 31.348 31.823 0.083 0.000 0.654 188 V HN 0.322 nan 8.190 nan 0.000 0.451 189 K N 0.357 120.685 120.400 -0.120 0.000 2.063 189 K HA -0.266 4.054 4.320 0.000 0.000 0.208 189 K C 2.308 178.848 176.600 -0.101 0.000 1.048 189 K CA 1.986 58.211 56.287 -0.104 0.000 0.928 189 K CB -0.166 32.258 32.500 -0.127 0.000 0.713 189 K HN 0.421 nan 8.250 nan 0.000 0.442 190 K N -0.322 119.964 120.400 -0.191 0.000 2.025 190 K HA -0.155 4.165 4.320 0.000 0.000 0.207 190 K C 1.900 178.503 176.600 0.006 0.000 1.049 190 K CA 1.409 57.602 56.287 -0.157 0.000 0.933 190 K CB -0.149 32.166 32.500 -0.308 0.000 0.714 190 K HN 0.231 nan 8.250 nan 0.000 0.438 191 W N 1.534 122.846 121.300 0.020 0.000 2.363 191 W HA -0.115 4.546 4.660 0.000 0.000 0.296 191 W C 1.960 178.447 176.519 -0.054 0.000 1.212 191 W CA 0.596 57.935 57.345 -0.010 0.000 1.260 191 W CB -0.885 28.555 29.460 -0.032 0.000 1.131 191 W HN 0.130 nan 8.180 nan 0.000 0.530 192 L N 0.270 121.583 121.223 0.149 0.000 2.042 192 L HA -0.208 4.133 4.340 0.000 0.000 0.210 192 L C 2.655 179.550 176.870 0.041 0.000 1.076 192 L CA 1.678 56.550 54.840 0.052 0.000 0.749 192 L CB -1.245 40.821 42.059 0.011 0.000 0.893 192 L HN -0.126 nan 8.230 nan 0.000 0.432 193 A N -0.394 122.448 122.820 0.036 0.000 2.019 193 A HA -0.182 4.138 4.320 0.000 0.000 0.219 193 A C 2.005 179.613 177.584 0.040 0.000 1.164 193 A CA 1.396 53.446 52.037 0.022 0.000 0.644 193 A CB -0.357 18.644 19.000 0.002 0.000 0.805 193 A HN 0.493 nan 8.150 nan 0.000 0.449 194 E N -1.563 118.682 120.200 0.074 0.000 2.489 194 E HA 0.267 4.618 4.350 0.000 0.000 0.193 194 E C 1.065 177.701 176.600 0.061 0.000 1.057 194 E CA 0.253 56.703 56.400 0.082 0.000 0.866 194 E CB -0.039 29.746 29.700 0.142 0.000 0.916 194 E HN 0.718 nan 8.360 nan 0.000 0.500 195 G N 1.137 109.965 108.800 0.046 0.000 2.141 195 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 195 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 195 G C 0.362 175.268 174.900 0.011 0.000 0.982 195 G CA 0.057 45.173 45.100 0.025 0.000 0.662 195 G HN 0.155 nan 8.290 nan 0.000 0.527 196 V N 2.384 122.301 119.914 0.006 0.000 2.529 196 V HA 0.318 4.438 4.120 0.000 0.000 0.292 196 V C -0.882 175.155 176.094 -0.094 0.000 1.028 196 V CA -0.369 61.894 62.300 -0.062 0.000 1.074 196 V CB 1.074 32.811 31.823 -0.142 0.000 0.958 196 V HN 0.278 nan 8.190 nan 0.000 0.481 197 P HA 0.285 nan 4.420 nan 0.000 0.237 197 P C -0.411 176.839 177.300 -0.083 0.000 1.788 197 P CA 0.092 63.179 63.100 -0.021 0.000 1.061 197 P CB -0.129 31.609 31.700 0.063 0.000 1.967 198 I N 2.071 122.478 120.570 -0.272 0.000 2.304 198 I HA 0.166 4.336 4.170 0.000 0.000 0.291 198 I C 1.003 177.019 176.117 -0.169 0.000 1.018 198 I CA -0.276 60.791 61.300 -0.390 0.000 1.260 198 I CB 1.294 38.960 38.000 -0.557 0.000 1.390 198 I HN -0.001 nan 8.210 nan 0.000 0.475 199 D N 4.671 125.006 120.400 -0.109 0.000 2.301 199 D HA 0.136 4.777 4.640 0.000 0.000 0.206 199 D C 0.823 176.915 176.300 -0.347 0.000 0.979 199 D CA 0.525 54.439 54.000 -0.143 0.000 0.874 199 D CB 0.919 41.693 40.800 -0.043 0.000 0.968 199 D HN 0.675 nan 8.370 nan 0.000 0.510 200 G N 0.168 108.597 108.800 -0.618 0.000 2.696 200 G HA2 0.583 4.543 3.960 0.000 0.000 0.295 200 G HA3 0.583 4.543 3.960 0.000 0.000 0.295 200 G C -1.289 173.220 174.900 -0.651 0.000 1.398 200 G CA -0.645 43.793 45.100 -1.104 0.000 0.920 200 G HN -0.042 nan 8.290 nan 0.000 0.492 201 I N 1.002 121.404 120.570 -0.281 0.000 2.404 201 I HA 0.535 4.705 4.170 0.000 0.000 0.293 201 I C 0.674 176.960 176.117 0.281 0.000 0.992 201 I CA -0.798 60.535 61.300 0.055 0.000 1.149 201 I CB 2.203 40.236 38.000 0.054 0.000 1.315 201 I HN 0.550 nan 8.210 nan 0.000 0.446 202 G N 3.069 112.104 108.800 0.392 0.000 2.368 202 G HA2 0.426 4.387 3.960 0.000 0.000 0.320 202 G HA3 0.426 4.387 3.960 0.000 0.000 0.320 202 G C -0.845 174.160 174.900 0.174 0.000 1.158 202 G CA -0.300 44.991 45.100 0.318 0.000 0.912 202 G HN 0.487 nan 8.290 nan 0.000 0.456 203 S N 1.697 117.473 115.700 0.125 0.000 2.474 203 S HA 0.226 4.696 4.470 0.000 0.000 0.321 203 S C 1.139 175.767 174.600 0.046 0.000 1.080 203 S CA -0.603 57.648 58.200 0.085 0.000 1.106 203 S CB 1.281 64.527 63.200 0.076 0.000 0.984 203 S HN 0.656 nan 8.310 nan 0.000 0.464 204 Q N 3.759 123.575 119.800 0.026 0.000 2.079 204 Q HA 0.102 4.442 4.340 0.000 0.000 0.200 204 Q C 1.029 176.906 176.000 -0.205 0.000 0.974 204 Q CA 0.896 56.631 55.803 -0.114 0.000 0.840 204 Q CB -0.218 28.484 28.738 -0.059 0.000 0.898 204 Q HN 1.151 nan 8.270 nan 0.000 0.430 205 A N 1.485 124.279 122.820 -0.044 0.000 2.815 205 A HA -0.152 4.168 4.320 0.000 0.000 0.292 205 A C -0.831 176.767 177.584 0.022 0.000 1.457 205 A CA 0.255 52.338 52.037 0.076 0.000 0.735 205 A CB -2.283 16.828 19.000 0.185 0.000 1.056 205 A HN 0.475 nan 8.150 nan 0.000 0.474 206 H N 0.031 119.156 119.070 0.091 0.000 2.908 206 H HA 0.312 4.868 4.556 0.000 0.000 0.269 206 H C -0.462 174.759 175.328 -0.179 0.000 1.303 206 H CA 0.076 56.182 56.048 0.097 0.000 1.341 206 H CB -0.070 29.752 29.762 0.101 0.000 1.519 206 H HN 0.497 nan 8.280 nan 0.000 0.505 207 Y N 1.896 122.082 120.300 -0.190 0.000 2.486 207 Y HA -0.008 4.542 4.550 0.000 0.000 0.348 207 Y C 1.331 177.067 175.900 -0.274 0.000 1.000 207 Y CA -0.243 57.539 58.100 -0.531 0.000 1.253 207 Y CB 0.603 38.910 38.460 -0.256 0.000 1.140 207 Y HN 0.476 nan 8.280 nan 0.000 0.526 208 S N 0.602 116.172 115.700 -0.216 0.000 2.641 208 S HA 0.103 4.573 4.470 0.000 0.000 0.261 208 S C 1.208 175.853 174.600 0.075 0.000 1.257 208 S CA -0.165 58.055 58.200 0.033 0.000 0.983 208 S CB 0.877 64.145 63.200 0.113 0.000 0.990 208 S HN 0.645 nan 8.310 nan 0.000 0.572 209 S N -0.676 115.055 115.700 0.052 0.000 2.607 209 S HA 0.129 4.599 4.470 0.000 0.000 0.224 209 S C 0.740 175.366 174.600 0.043 0.000 0.969 209 S CA 0.271 58.497 58.200 0.043 0.000 0.927 209 S CB -0.379 62.831 63.200 0.016 0.000 0.772 209 S HN 0.735 nan 8.310 nan 0.000 0.533 210 S N 1.079 116.807 115.700 0.045 0.000 2.235 210 S HA 0.330 4.800 4.470 0.000 0.000 0.152 210 S C -0.702 173.871 174.600 -0.044 0.000 1.649 210 S CA -0.716 57.481 58.200 -0.005 0.000 1.277 210 S CB -0.013 63.162 63.200 -0.042 0.000 1.299 210 S HN 0.623 nan 8.310 nan 0.000 0.388 211 H N 0.894 119.893 119.070 -0.120 0.000 2.713 211 H HA 0.380 4.936 4.556 0.000 0.000 0.340 211 H C -0.190 175.022 175.328 -0.194 0.000 1.271 211 H CA -0.737 55.192 56.048 -0.199 0.000 1.306 211 H CB 0.959 30.719 29.762 -0.005 0.000 1.839 211 H HN 0.453 nan 8.280 nan 0.000 0.627 212 W N 1.272 122.376 121.300 -0.326 0.000 2.231 212 W HA -0.079 4.581 4.660 0.000 0.000 0.341 212 W C 0.911 177.505 176.519 0.125 0.000 1.298 212 W CA -0.003 57.262 57.345 -0.134 0.000 1.266 212 W CB 0.165 29.485 29.460 -0.234 0.000 1.172 212 W HN 0.387 nan 8.180 nan 0.000 0.568 213 S N 1.469 117.355 115.700 0.309 0.000 2.552 213 S HA -0.064 4.406 4.470 0.000 0.000 0.289 213 S C 1.501 176.299 174.600 0.330 0.000 1.304 213 S CA 0.334 58.691 58.200 0.260 0.000 1.063 213 S CB 0.632 63.927 63.200 0.159 0.000 0.848 213 S HN 0.453 nan 8.310 nan 0.000 0.499 214 S N 2.927 118.784 115.700 0.261 0.000 2.500 214 S HA -0.122 4.349 4.470 0.000 0.000 0.239 214 S C 1.816 176.476 174.600 0.101 0.000 0.989 214 S CA 1.251 59.537 58.200 0.143 0.000 0.951 214 S CB -1.146 61.974 63.200 -0.134 0.000 0.759 214 S HN 0.976 nan 8.310 nan 0.000 0.523 215 T N -0.241 114.374 114.554 0.101 0.000 2.929 215 T HA 0.007 4.357 4.350 0.000 0.000 0.271 215 T C 1.420 176.168 174.700 0.079 0.000 1.085 215 T CA 1.082 63.227 62.100 0.074 0.000 1.125 215 T CB -0.472 68.434 68.868 0.064 0.000 0.874 215 T HN 0.582 nan 8.240 nan 0.000 0.494 216 E N 0.783 121.050 120.200 0.111 0.000 2.442 216 E HA 0.261 4.611 4.350 0.000 0.000 0.195 216 E C 2.433 179.074 176.600 0.067 0.000 1.030 216 E CA 0.414 56.861 56.400 0.078 0.000 0.869 216 E CB -0.116 29.628 29.700 0.073 0.000 0.857 216 E HN 0.702 nan 8.360 nan 0.000 0.505 217 A N 1.699 124.588 122.820 0.115 0.000 1.933 217 A HA -0.129 4.191 4.320 0.000 0.000 0.218 217 A C 2.409 180.031 177.584 0.064 0.000 1.175 217 A CA 1.606 53.714 52.037 0.118 0.000 0.628 217 A CB -0.432 18.660 19.000 0.153 0.000 0.814 217 A HN 0.286 nan 8.150 nan 0.000 0.444 218 A N -0.493 122.357 122.820 0.050 0.000 1.877 218 A HA 0.104 4.425 4.320 0.000 0.000 0.216 218 A C 2.405 180.001 177.584 0.020 0.000 1.186 218 A CA 1.964 54.023 52.037 0.036 0.000 0.620 218 A CB -1.345 17.674 19.000 0.033 0.000 0.822 218 A HN 0.733 nan 8.150 nan 0.000 0.443 219 G N -0.888 107.919 108.800 0.013 0.000 2.421 219 G HA2 0.104 4.064 3.960 0.000 0.000 0.217 219 G HA3 0.104 4.064 3.960 0.000 0.000 0.217 219 G C 1.684 176.572 174.900 -0.019 0.000 1.143 219 G CA 1.291 46.389 45.100 -0.004 0.000 0.784 219 G HN 0.754 nan 8.290 nan 0.000 0.541 220 A N 0.610 123.415 122.820 -0.024 0.000 1.855 220 A HA 0.072 4.392 4.320 0.000 0.000 0.215 220 A C 2.329 179.897 177.584 -0.026 0.000 1.191 220 A CA 1.578 53.585 52.037 -0.049 0.000 0.613 220 A CB -0.536 18.421 19.000 -0.072 0.000 0.829 220 A HN 0.386 nan 8.150 nan 0.000 0.442 221 L N -0.009 121.216 121.223 0.002 0.000 2.083 221 L HA -0.101 4.239 4.340 0.000 0.000 0.209 221 L C 2.533 179.406 176.870 0.005 0.000 1.083 221 L CA 2.408 57.258 54.840 0.016 0.000 0.752 221 L CB -0.504 41.578 42.059 0.038 0.000 0.899 221 L HN 0.299 nan 8.230 nan 0.000 0.433 222 S N -0.973 114.727 115.700 -0.000 0.000 2.383 222 S HA -0.168 4.302 4.470 0.000 0.000 0.227 222 S C 2.104 176.692 174.600 -0.020 0.000 1.026 222 S CA 1.247 59.443 58.200 -0.007 0.000 0.981 222 S CB -0.442 62.755 63.200 -0.006 0.000 0.818 222 S HN 0.777 nan 8.310 nan 0.000 0.472 223 S N 1.972 117.654 115.700 -0.030 0.000 2.399 223 S HA 0.003 4.473 4.470 0.000 0.000 0.231 223 S C 1.797 176.367 174.600 -0.049 0.000 1.022 223 S CA 0.787 58.960 58.200 -0.045 0.000 0.983 223 S CB -0.640 62.525 63.200 -0.059 0.000 0.803 223 S HN 0.458 nan 8.310 nan 0.000 0.480 224 L N 1.143 122.344 121.223 -0.038 0.000 2.056 224 L HA 0.059 4.399 4.340 0.000 0.000 0.207 224 L C 3.225 180.079 176.870 -0.027 0.000 1.078 224 L CA 1.108 55.929 54.840 -0.031 0.000 0.749 224 L CB -0.848 41.205 42.059 -0.009 0.000 0.901 224 L HN 0.474 nan 8.230 nan 0.000 0.433 225 A N 0.324 123.133 122.820 -0.019 0.000 1.969 225 A HA -0.193 4.128 4.320 0.000 0.000 0.218 225 A C 1.888 179.455 177.584 -0.028 0.000 1.169 225 A CA 1.697 53.723 52.037 -0.019 0.000 0.635 225 A CB -0.785 18.210 19.000 -0.009 0.000 0.810 225 A HN 0.528 nan 8.150 nan 0.000 0.445 226 N N -0.131 118.550 118.700 -0.032 0.000 2.571 226 N HA -0.089 4.651 4.740 0.000 0.000 0.189 226 N C 1.410 176.893 175.510 -0.046 0.000 1.154 226 N CA 0.977 54.005 53.050 -0.037 0.000 0.907 226 N CB -0.164 38.300 38.487 -0.038 0.000 0.977 226 N HN 0.712 nan 8.380 nan 0.000 0.449 227 T N -2.799 111.725 114.554 -0.051 0.000 2.977 227 T HA 0.022 4.372 4.350 0.000 0.000 0.271 227 T C 1.697 176.368 174.700 -0.048 0.000 1.105 227 T CA 1.024 63.089 62.100 -0.058 0.000 1.116 227 T CB -0.118 68.715 68.868 -0.058 0.000 0.878 227 T HN 0.304 nan 8.240 nan 0.000 0.509 228 G N 0.198 108.974 108.800 -0.040 0.000 2.175 228 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 228 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 228 G C 0.210 175.088 174.900 -0.037 0.000 0.982 228 G CA -0.015 45.065 45.100 -0.034 0.000 0.641 228 G HN 0.841 nan 8.290 nan 0.000 0.527 229 V N 1.850 121.737 119.914 -0.046 0.000 2.999 229 V HA 0.426 4.546 4.120 0.000 0.000 0.307 229 V C 2.012 178.070 176.094 -0.059 0.000 1.084 229 V CA 1.537 63.799 62.300 -0.063 0.000 1.155 229 V CB 1.406 33.179 31.823 -0.083 0.000 0.975 229 V HN 1.195 nan 8.190 nan 0.000 0.490 230 S N 3.603 119.262 115.700 -0.069 0.000 2.406 230 S HA 0.003 4.473 4.470 0.000 0.000 0.228 230 S C 0.403 174.982 174.600 -0.035 0.000 1.020 230 S CA 0.860 59.035 58.200 -0.042 0.000 0.965 230 S CB -0.239 62.944 63.200 -0.028 0.000 0.798 230 S HN 0.963 nan 8.310 nan 0.000 0.488 231 E N -0.152 120.004 120.200 -0.074 0.000 2.430 231 E HA 0.641 4.991 4.350 0.000 0.000 0.279 231 E C -1.149 175.420 176.600 -0.052 0.000 1.003 231 E CA -1.293 55.091 56.400 -0.027 0.000 0.801 231 E CB 2.100 31.829 29.700 0.048 0.000 1.313 231 E HN 0.230 nan 8.360 nan 0.000 0.459 232 V N -2.610 117.341 119.914 0.061 0.000 3.102 232 V HA 1.008 5.128 4.120 0.000 0.000 0.312 232 V C -0.872 175.373 176.094 0.252 0.000 1.135 232 V CA -0.438 61.944 62.300 0.138 0.000 1.022 232 V CB 1.305 33.177 31.823 0.081 0.000 1.056 232 V HN 1.126 nan 8.190 nan 0.000 0.436 233 A N 2.035 125.041 122.820 0.310 0.000 2.572 233 A HA 0.863 5.183 4.320 0.000 0.000 0.295 233 A C -1.096 176.581 177.584 0.155 0.000 1.072 233 A CA -0.707 51.466 52.037 0.227 0.000 0.691 233 A CB 1.578 20.735 19.000 0.261 0.000 1.291 233 A HN 0.974 nan 8.150 nan 0.000 0.404 234 I N 2.142 122.772 120.570 0.100 0.000 2.312 234 I HA 0.261 4.431 4.170 0.000 0.000 0.291 234 I C 1.380 177.534 176.117 0.062 0.000 1.031 234 I CA 0.113 61.453 61.300 0.068 0.000 1.293 234 I CB 1.718 39.743 38.000 0.042 0.000 1.403 234 I HN 0.892 nan 8.210 nan 0.000 0.484 235 T N 0.635 115.212 114.554 0.038 0.000 2.990 235 T HA 0.223 4.573 4.350 0.000 0.000 0.249 235 T C 0.709 175.425 174.700 0.026 0.000 1.039 235 T CA 0.080 62.200 62.100 0.033 0.000 1.036 235 T CB 0.150 69.012 68.868 -0.011 0.000 0.994 235 T HN 0.593 nan 8.240 nan 0.000 0.489 236 E N 1.026 121.180 120.200 -0.076 0.000 4.170 236 E HA 0.298 4.648 4.350 0.000 0.000 0.199 236 E C -1.172 175.348 176.600 -0.134 0.000 1.080 236 E CA -0.475 55.856 56.400 -0.115 0.000 1.446 236 E CB 0.745 30.037 29.700 -0.680 0.000 1.170 236 E HN 0.199 nan 8.360 nan 0.000 0.429 237 L N 2.849 124.106 121.223 0.058 0.000 2.462 237 L HA 0.173 4.513 4.340 0.000 0.000 0.272 237 L C -0.644 176.374 176.870 0.246 0.000 1.166 237 L CA 0.625 55.520 54.840 0.091 0.000 0.880 237 L CB 0.075 42.208 42.059 0.124 0.000 1.142 237 L HN 0.165 nan 8.230 nan 0.000 0.473 238 D N 4.257 124.794 120.400 0.228 0.000 2.655 238 D HA 0.556 5.196 4.640 0.000 0.000 0.229 238 D C -1.014 175.371 176.300 0.142 0.000 1.229 238 D CA -0.364 53.806 54.000 0.284 0.000 0.807 238 D CB 0.798 41.844 40.800 0.410 0.000 1.514 238 D HN 0.400 nan 8.370 nan 0.000 0.444 239 I N 0.565 121.157 120.570 0.037 0.000 2.534 239 I HA 0.551 4.721 4.170 0.000 0.000 0.286 239 I C -0.107 176.009 176.117 -0.001 0.000 1.094 239 I CA -1.310 59.949 61.300 -0.068 0.000 1.055 239 I CB 1.988 39.728 38.000 -0.434 0.000 1.225 239 I HN 0.695 nan 8.210 nan 0.000 0.435 240 A N 4.285 127.111 122.820 0.010 0.000 2.566 240 A HA 0.427 4.748 4.320 0.000 0.000 0.245 240 A C 1.372 178.960 177.584 0.007 0.000 1.056 240 A CA 1.159 53.192 52.037 -0.007 0.000 0.757 240 A CB -0.408 18.589 19.000 -0.004 0.000 0.979 240 A HN 1.390 nan 8.150 nan 0.000 0.508 241 G N 1.713 110.520 108.800 0.010 0.000 2.284 241 G HA2 0.084 4.044 3.960 0.000 0.000 0.247 241 G HA3 0.084 4.044 3.960 0.000 0.000 0.247 241 G C 1.152 176.086 174.900 0.057 0.000 1.012 241 G CA 1.121 46.234 45.100 0.022 0.000 0.618 241 G HN 2.686 nan 8.290 nan 0.000 0.521 242 A N -1.150 121.730 122.820 0.101 0.000 2.783 242 A HA 0.249 4.569 4.320 0.000 0.000 0.292 242 A C 1.499 179.206 177.584 0.205 0.000 1.495 242 A CA 1.721 53.908 52.037 0.251 0.000 0.787 242 A CB -1.843 17.303 19.000 0.242 0.000 1.017 242 A HN 2.606 nan 8.150 nan 0.000 0.516 243 A N 0.557 123.440 122.820 0.105 0.000 2.546 243 A HA 0.502 4.823 4.320 0.000 0.000 0.243 243 A C 1.706 179.360 177.584 0.117 0.000 1.063 243 A CA 0.863 52.945 52.037 0.075 0.000 0.757 243 A CB -0.125 18.893 19.000 0.030 0.000 0.991 243 A HN 2.034 nan 8.150 nan 0.000 0.503 244 S N 2.574 118.326 115.700 0.087 0.000 2.374 244 S HA -0.198 4.272 4.470 0.000 0.000 0.227 244 S C 1.805 176.450 174.600 0.075 0.000 1.037 244 S CA 1.992 60.242 58.200 0.084 0.000 1.024 244 S CB -0.645 62.572 63.200 0.030 0.000 0.861 244 S HN 0.726 nan 8.310 nan 0.000 0.456 245 S N 1.913 117.637 115.700 0.040 0.000 2.402 245 S HA -0.060 4.411 4.470 0.000 0.000 0.229 245 S C 1.550 176.150 174.600 0.000 0.000 1.021 245 S CA 1.134 59.347 58.200 0.021 0.000 0.974 245 S CB -0.513 62.695 63.200 0.014 0.000 0.800 245 S HN 0.557 nan 8.310 nan 0.000 0.484 246 D N 0.335 120.718 120.400 -0.027 0.000 2.117 246 D HA -0.048 4.592 4.640 0.000 0.000 0.198 246 D C 1.601 177.792 176.300 -0.182 0.000 0.982 246 D CA 1.044 54.962 54.000 -0.137 0.000 0.828 246 D CB -0.292 40.381 40.800 -0.212 0.000 0.967 246 D HN 0.366 nan 8.370 nan 0.000 0.464 247 Y N 1.064 121.314 120.300 -0.082 0.000 2.274 247 Y HA -0.073 4.477 4.550 0.000 0.000 0.290 247 Y C 2.424 178.301 175.900 -0.038 0.000 1.145 247 Y CA 0.714 58.779 58.100 -0.058 0.000 1.203 247 Y CB -0.310 38.133 38.460 -0.028 0.000 0.984 247 Y HN -0.045 nan 8.280 nan 0.000 0.533 248 L N -0.711 120.579 121.223 0.111 0.000 2.141 248 L HA -0.221 4.119 4.340 0.000 0.000 0.209 248 L C 1.880 178.778 176.870 0.046 0.000 1.094 248 L CA 1.339 56.221 54.840 0.070 0.000 0.763 248 L CB -0.567 41.519 42.059 0.045 0.000 0.908 248 L HN 0.283 nan 8.230 nan 0.000 0.437 249 N N -0.283 118.421 118.700 0.007 0.000 2.120 249 N HA -0.168 4.572 4.740 0.000 0.000 0.188 249 N C 1.801 177.310 175.510 -0.002 0.000 1.024 249 N CA 0.730 53.778 53.050 -0.004 0.000 0.852 249 N CB 0.113 38.582 38.487 -0.031 0.000 1.003 249 N HN 0.184 nan 8.380 nan 0.000 0.424 250 L N 0.618 121.818 121.223 -0.039 0.000 2.072 250 L HA -0.061 4.279 4.340 0.000 0.000 0.205 250 L C 2.282 179.191 176.870 0.065 0.000 1.079 250 L CA 0.873 55.704 54.840 -0.015 0.000 0.752 250 L CB -1.001 40.998 42.059 -0.101 0.000 0.906 250 L HN 0.261 nan 8.230 nan 0.000 0.436 251 L N 0.707 121.991 121.223 0.101 0.000 2.013 251 L HA -0.257 4.083 4.340 0.000 0.000 0.212 251 L C 2.240 179.221 176.870 0.184 0.000 1.073 251 L CA 1.813 56.745 54.840 0.153 0.000 0.753 251 L CB -0.585 41.558 42.059 0.139 0.000 0.890 251 L HN 0.306 nan 8.230 nan 0.000 0.432 252 N N -0.418 118.354 118.700 0.121 0.000 2.331 252 N HA -0.053 4.687 4.740 0.000 0.000 0.180 252 N C 1.809 177.369 175.510 0.084 0.000 1.019 252 N CA 1.177 54.287 53.050 0.100 0.000 0.881 252 N CB -0.381 38.147 38.487 0.068 0.000 0.972 252 N HN 0.503 nan 8.380 nan 0.000 0.435 253 A N 0.483 123.348 122.820 0.076 0.000 1.908 253 A HA -0.188 4.132 4.320 0.000 0.000 0.218 253 A C 2.676 180.305 177.584 0.074 0.000 1.181 253 A CA 1.453 53.529 52.037 0.066 0.000 0.627 253 A CB -1.160 17.878 19.000 0.064 0.000 0.818 253 A HN 0.457 nan 8.150 nan 0.000 0.445 254 c N -0.789 117.877 118.600 0.110 0.000 2.462 254 c HA 0.042 4.612 4.570 0.000 0.000 0.278 254 c C 2.636 176.773 174.090 0.078 0.000 1.253 254 c CA 1.045 57.445 56.329 0.119 0.000 1.713 254 c CB -1.525 41.125 42.510 0.233 0.000 2.049 254 c HN 0.601 nan 8.230 nan 0.000 0.477 255 L N 1.312 122.602 121.223 0.111 0.000 2.079 255 L HA -0.120 4.220 4.340 0.000 0.000 0.210 255 L C 1.819 178.694 176.870 0.009 0.000 1.081 255 L CA 1.462 56.322 54.840 0.034 0.000 0.752 255 L CB -0.610 41.498 42.059 0.082 0.000 0.896 255 L HN 0.450 nan 8.230 nan 0.000 0.433 256 N N -0.466 118.252 118.700 0.029 0.000 2.398 256 N HA -0.024 4.717 4.740 0.000 0.000 0.188 256 N C 0.148 175.664 175.510 0.010 0.000 1.122 256 N CA 0.286 53.346 53.050 0.017 0.000 0.866 256 N CB 0.138 38.639 38.487 0.024 0.000 0.970 256 N HN 0.194 nan 8.380 nan 0.000 0.462 257 E N 0.671 120.877 120.200 0.011 0.000 2.114 257 E HA 0.109 4.460 4.350 0.000 0.000 0.266 257 E C 0.805 177.402 176.600 -0.005 0.000 0.896 257 E CA -0.482 55.922 56.400 0.006 0.000 0.750 257 E CB 1.290 31.000 29.700 0.016 0.000 1.121 257 E HN -0.120 nan 8.360 nan 0.000 0.413 258 Q N 4.290 124.085 119.800 -0.008 0.000 2.197 258 Q HA -0.177 4.163 4.340 0.000 0.000 0.207 258 Q C 0.669 176.663 176.000 -0.009 0.000 0.984 258 Q CA 2.006 57.800 55.803 -0.014 0.000 0.869 258 Q CB 0.162 28.893 28.738 -0.011 0.000 0.906 258 Q HN 0.521 nan 8.270 nan 0.000 0.426 259 K N -1.110 119.290 120.400 0.000 0.000 2.426 259 K HA 0.106 4.426 4.320 0.000 0.000 0.193 259 K C -0.042 176.575 176.600 0.028 0.000 1.028 259 K CA 0.070 56.363 56.287 0.011 0.000 1.047 259 K CB 0.059 32.562 32.500 0.005 0.000 0.821 259 K HN 0.182 nan 8.250 nan 0.000 0.513 260 c N 2.143 120.755 118.600 0.021 0.000 2.555 260 c HA 0.089 4.659 4.570 0.000 0.000 0.385 260 c C 2.070 176.159 174.090 -0.000 0.000 1.296 260 c CA -0.783 55.567 56.329 0.034 0.000 1.757 260 c CB -0.499 42.031 42.510 0.033 0.000 2.445 260 c HN 0.379 nan 8.230 nan 0.000 0.571 261 V N 5.015 124.952 119.914 0.038 0.000 2.951 261 V HA 0.489 4.609 4.120 0.000 0.000 0.255 261 V C 1.043 176.973 176.094 -0.272 0.000 1.088 261 V CA 1.286 63.581 62.300 -0.007 0.000 1.109 261 V CB -1.093 30.852 31.823 0.204 0.000 0.724 261 V HN 1.231 nan 8.190 nan 0.000 0.471 262 G N -0.832 107.767 108.800 -0.336 0.000 2.349 262 G HA2 0.569 4.530 3.960 0.000 0.000 0.294 262 G HA3 0.569 4.530 3.960 0.000 0.000 0.294 262 G C -1.853 172.874 174.900 -0.287 0.000 1.380 262 G CA -0.719 44.005 45.100 -0.626 0.000 0.811 262 G HN 0.174 nan 8.290 nan 0.000 0.519 263 I N 0.488 120.872 120.570 -0.310 0.000 2.498 263 I HA 0.469 4.639 4.170 0.000 0.000 0.290 263 I C -0.285 175.647 176.117 -0.309 0.000 1.032 263 I CA -0.626 60.472 61.300 -0.337 0.000 1.073 263 I CB 2.650 40.264 38.000 -0.643 0.000 1.251 263 I HN 0.348 nan 8.210 nan 0.000 0.426 264 T N 5.561 120.091 114.554 -0.040 0.000 2.771 264 T HA 0.427 4.777 4.350 0.000 0.000 0.281 264 T C -0.238 174.497 174.700 0.059 0.000 0.982 264 T CA -0.511 61.611 62.100 0.036 0.000 0.978 264 T CB 1.416 70.372 68.868 0.146 0.000 0.930 264 T HN 0.375 nan 8.240 nan 0.000 0.447 265 V N 1.449 121.429 119.914 0.109 0.000 2.567 265 V HA 0.469 4.589 4.120 0.000 0.000 0.289 265 V C 0.152 176.368 176.094 0.203 0.000 1.049 265 V CA -1.122 61.325 62.300 0.245 0.000 0.969 265 V CB 1.252 33.308 31.823 0.388 0.000 0.995 265 V HN 0.992 nan 8.190 nan 0.000 0.471 266 W N 5.519 126.884 121.300 0.108 0.000 1.518 266 W HA 0.556 5.217 4.660 0.000 0.000 0.426 266 W C 0.524 177.114 176.519 0.118 0.000 0.675 266 W CA 0.758 58.175 57.345 0.120 0.000 1.936 266 W CB 0.021 29.647 29.460 0.276 0.000 1.749 266 W HN 1.276 nan 8.180 nan 0.000 0.247 267 G N 0.177 108.832 108.800 -0.242 0.000 2.343 267 G HA2 -0.110 3.850 3.960 0.000 0.000 0.465 267 G HA3 -0.110 3.850 3.960 0.000 0.000 0.465 267 G C -0.747 174.081 174.900 -0.120 0.000 1.282 267 G CA -0.537 44.415 45.100 -0.247 0.000 0.996 267 G HN 0.075 nan 8.290 nan 0.000 0.521 268 V N -0.095 119.782 119.914 -0.062 0.000 2.868 268 V HA 0.467 4.587 4.120 0.000 0.000 0.227 268 V C 1.669 177.855 176.094 0.153 0.000 1.136 268 V CA 1.673 64.014 62.300 0.068 0.000 1.206 268 V CB 0.367 32.183 31.823 -0.013 0.000 0.997 268 V HN 1.151 nan 8.190 nan 0.000 0.505 269 S N 0.084 115.802 115.700 0.029 0.000 2.525 269 S HA 0.126 4.597 4.470 0.000 0.000 0.278 269 S C 0.788 175.357 174.600 -0.052 0.000 1.234 269 S CA -0.559 57.603 58.200 -0.064 0.000 1.058 269 S CB 0.779 63.726 63.200 -0.422 0.000 0.983 269 S HN 0.426 nan 8.310 nan 0.000 0.495 270 D N 3.687 124.067 120.400 -0.033 0.000 2.200 270 D HA -0.227 4.413 4.640 0.000 0.000 0.192 270 D C 1.826 178.081 176.300 -0.074 0.000 1.008 270 D CA 1.869 55.842 54.000 -0.044 0.000 0.872 270 D CB -0.085 40.687 40.800 -0.047 0.000 0.923 270 D HN 0.870 nan 8.370 nan 0.000 0.447 271 K N 0.268 120.598 120.400 -0.116 0.000 2.283 271 K HA -0.098 4.223 4.320 0.000 0.000 0.202 271 K C 0.641 177.205 176.600 -0.060 0.000 1.048 271 K CA 1.219 57.447 56.287 -0.098 0.000 0.948 271 K CB 0.172 32.593 32.500 -0.133 0.000 0.742 271 K HN -0.026 nan 8.250 nan 0.000 0.458 272 D N 1.148 121.516 120.400 -0.055 0.000 2.340 272 D HA 0.020 4.660 4.640 0.000 0.000 0.217 272 D C -0.116 176.201 176.300 0.027 0.000 1.081 272 D CA 0.146 54.139 54.000 -0.012 0.000 0.842 272 D CB 0.693 41.483 40.800 -0.017 0.000 0.934 272 D HN 0.170 nan 8.370 nan 0.000 0.511 273 S N 0.657 116.366 115.700 0.016 0.000 2.601 273 S HA 0.095 4.565 4.470 0.000 0.000 0.271 273 S C 1.484 176.132 174.600 0.079 0.000 1.305 273 S CA -0.928 57.301 58.200 0.048 0.000 1.022 273 S CB 0.690 63.846 63.200 -0.073 0.000 0.940 273 S HN 0.368 nan 8.310 nan 0.000 0.525 274 W N 4.277 125.655 121.300 0.129 0.000 2.421 274 W HA 0.048 4.708 4.660 0.000 0.000 0.270 274 W C 0.936 177.491 176.519 0.060 0.000 1.233 274 W CA 0.364 57.767 57.345 0.096 0.000 1.226 274 W CB -0.372 29.154 29.460 0.110 0.000 1.121 274 W HN 0.587 nan 8.180 nan 0.000 0.579 275 R N 0.852 120.913 120.500 -0.733 0.000 2.767 275 R HA 0.323 4.663 4.340 0.000 0.000 0.377 275 R C 1.752 177.822 176.300 -0.382 0.000 1.151 275 R CA 0.420 56.044 56.100 -0.794 0.000 1.046 275 R CB 0.120 29.459 30.300 -1.602 0.000 1.404 275 R HN 0.047 nan 8.270 nan 0.000 0.580 276 A N 0.356 123.053 122.820 -0.205 0.000 1.948 276 A HA -0.232 4.088 4.320 0.000 0.000 0.220 276 A C 2.012 179.532 177.584 -0.107 0.000 1.177 276 A CA 2.275 54.237 52.037 -0.124 0.000 0.636 276 A CB -0.347 18.611 19.000 -0.071 0.000 0.815 276 A HN 0.533 nan 8.150 nan 0.000 0.449 277 S N -0.663 114.975 115.700 -0.102 0.000 2.469 277 S HA -0.122 4.349 4.470 0.000 0.000 0.238 277 S C 0.851 175.404 174.600 -0.079 0.000 0.998 277 S CA 1.355 59.510 58.200 -0.075 0.000 0.957 277 S CB -0.284 62.881 63.200 -0.058 0.000 0.764 277 S HN 0.488 nan 8.310 nan 0.000 0.514 278 D N 1.130 121.461 120.400 -0.116 0.000 2.342 278 D HA 0.268 4.909 4.640 0.000 0.000 0.221 278 D C -0.075 176.180 176.300 -0.074 0.000 1.101 278 D CA 0.111 54.051 54.000 -0.100 0.000 0.837 278 D CB 0.129 40.844 40.800 -0.142 0.000 0.938 278 D HN 0.270 nan 8.370 nan 0.000 0.508 279 S N 1.202 116.860 115.700 -0.069 0.000 3.447 279 S HA -0.139 4.331 4.470 0.000 0.000 0.371 279 S C -1.758 172.844 174.600 0.002 0.000 0.951 279 S CA 0.329 58.508 58.200 -0.035 0.000 1.269 279 S CB -0.483 62.704 63.200 -0.021 0.000 0.919 279 S HN 0.405 nan 8.310 nan 0.000 0.516 280 P HA 0.289 nan 4.420 nan 0.000 0.261 280 P C 0.304 177.735 177.300 0.218 0.000 1.268 280 P CA 0.094 63.236 63.100 0.071 0.000 0.833 280 P CB 0.361 32.050 31.700 -0.019 0.000 1.231 281 L N -1.029 120.295 121.223 0.168 0.000 2.341 281 L HA 0.407 4.747 4.340 0.000 0.000 0.267 281 L C 1.829 178.736 176.870 0.063 0.000 1.022 281 L CA -1.090 53.865 54.840 0.192 0.000 0.844 281 L CB 0.893 43.053 42.059 0.167 0.000 1.436 281 L HN -0.303 nan 8.230 nan 0.000 0.483 282 L N -0.488 120.755 121.223 0.033 0.000 2.477 282 L HA 0.195 4.535 4.340 0.000 0.000 0.220 282 L C -0.500 176.138 176.870 -0.387 0.000 1.106 282 L CA 0.410 55.131 54.840 -0.198 0.000 0.851 282 L CB 0.143 42.100 42.059 -0.169 0.000 0.994 282 L HN 0.238 nan 8.230 nan 0.000 0.462 283 F N 0.050 119.996 119.950 -0.008 0.000 2.532 283 F HA 0.280 4.807 4.527 0.000 0.000 0.321 283 F C 0.406 176.157 175.800 -0.083 0.000 1.089 283 F CA -1.650 56.318 58.000 -0.054 0.000 0.926 283 F CB 1.152 40.140 39.000 -0.020 0.000 1.168 283 F HN -0.090 nan 8.300 nan 0.000 0.459 284 D N 0.561 120.995 120.400 0.058 0.000 2.478 284 D HA 0.227 4.867 4.640 0.000 0.000 0.274 284 D C 1.380 177.610 176.300 -0.117 0.000 1.234 284 D CA -0.445 53.539 54.000 -0.027 0.000 1.069 284 D CB 0.169 40.950 40.800 -0.031 0.000 1.113 284 D HN 0.587 nan 8.370 nan 0.000 0.571 285 G N -1.362 107.359 108.800 -0.133 0.000 2.598 285 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 285 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 285 G C 1.006 175.754 174.900 -0.254 0.000 1.131 285 G CA 0.248 45.221 45.100 -0.212 0.000 0.785 285 G HN 0.534 nan 8.290 nan 0.000 0.539 286 N N -0.598 118.025 118.700 -0.128 0.000 2.321 286 N HA 0.100 4.840 4.740 0.000 0.000 0.242 286 N C -0.359 175.245 175.510 0.157 0.000 1.141 286 N CA -1.127 51.930 53.050 0.012 0.000 0.864 286 N CB -0.452 38.069 38.487 0.056 0.000 1.100 286 N HN 0.300 nan 8.380 nan 0.000 0.510 287 Y N -1.334 118.989 120.300 0.038 0.000 4.079 287 Y HA -0.277 4.274 4.550 0.000 0.000 0.223 287 Y C -0.079 175.903 175.900 0.137 0.000 1.155 287 Y CA 0.412 58.538 58.100 0.043 0.000 1.805 287 Y CB -1.973 36.453 38.460 -0.056 0.000 1.571 287 Y HN 0.255 nan 8.280 nan 0.000 0.654 288 Q N 1.012 120.952 119.800 0.233 0.000 2.245 288 Q HA 0.421 4.761 4.340 0.000 0.000 0.256 288 Q C -2.271 173.757 176.000 0.048 0.000 0.942 288 Q CA -2.279 53.613 55.803 0.147 0.000 0.896 288 Q CB 1.221 29.986 28.738 0.045 0.000 1.272 288 Q HN -0.012 nan 8.270 nan 0.000 0.442 289 P HA 0.063 nan 4.420 nan 0.000 0.268 289 P C -0.488 176.617 177.300 -0.326 0.000 1.205 289 P CA 0.166 62.871 63.100 -0.659 0.000 0.771 289 P CB 0.876 32.075 31.700 -0.834 0.000 0.858 290 K N 1.250 121.458 120.400 -0.320 0.000 2.267 290 K HA 0.142 4.462 4.320 0.000 0.000 0.236 290 K C 1.096 177.634 176.600 -0.104 0.000 1.030 290 K CA -0.524 55.669 56.287 -0.158 0.000 0.930 290 K CB 0.276 32.696 32.500 -0.133 0.000 1.182 290 K HN 0.240 nan 8.250 nan 0.000 0.474 291 D N 0.743 121.104 120.400 -0.065 0.000 2.133 291 D HA -0.194 4.447 4.640 0.000 0.000 0.195 291 D C 1.584 177.850 176.300 -0.056 0.000 0.997 291 D CA 1.967 55.942 54.000 -0.043 0.000 0.840 291 D CB 0.009 40.795 40.800 -0.023 0.000 0.947 291 D HN 0.564 nan 8.370 nan 0.000 0.452 292 A N -0.943 121.830 122.820 -0.079 0.000 1.972 292 A HA -0.169 4.151 4.320 0.000 0.000 0.219 292 A C 2.206 179.659 177.584 -0.219 0.000 1.169 292 A CA 1.510 53.471 52.037 -0.126 0.000 0.635 292 A CB -1.212 17.682 19.000 -0.177 0.000 0.810 292 A HN 0.530 nan 8.150 nan 0.000 0.446 293 Y N 1.585 121.665 120.300 -0.366 0.000 2.097 293 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 293 Y C 2.207 177.937 175.900 -0.283 0.000 1.152 293 Y CA 2.280 60.133 58.100 -0.411 0.000 1.136 293 Y CB -0.260 37.853 38.460 -0.578 0.000 0.975 293 Y HN 0.341 nan 8.280 nan 0.000 0.498 294 N N 0.506 119.196 118.700 -0.018 0.000 2.166 294 N HA -0.175 4.565 4.740 0.000 0.000 0.186 294 N C 1.936 177.370 175.510 -0.127 0.000 1.019 294 N CA 1.374 54.396 53.050 -0.046 0.000 0.856 294 N CB -0.733 37.760 38.487 0.009 0.000 0.993 294 N HN 0.544 nan 8.380 nan 0.000 0.426 295 A N 1.168 123.917 122.820 -0.117 0.000 1.898 295 A HA -0.026 4.294 4.320 0.000 0.000 0.216 295 A C 2.330 179.837 177.584 -0.127 0.000 1.181 295 A CA 0.784 52.766 52.037 -0.092 0.000 0.620 295 A CB -0.570 18.400 19.000 -0.051 0.000 0.819 295 A HN 0.189 nan 8.150 nan 0.000 0.442 296 I N -0.556 119.886 120.570 -0.213 0.000 2.252 296 I HA -0.197 3.973 4.170 0.000 0.000 0.245 296 I C 2.327 178.282 176.117 -0.271 0.000 1.102 296 I CA 0.947 62.101 61.300 -0.242 0.000 1.385 296 I CB -0.248 37.536 38.000 -0.360 0.000 1.064 296 I HN 0.147 nan 8.210 nan 0.000 0.414 297 V N 1.150 120.839 119.914 -0.374 0.000 2.295 297 V HA -0.305 3.815 4.120 0.000 0.000 0.246 297 V C 1.979 177.983 176.094 -0.151 0.000 1.049 297 V CA 2.329 64.447 62.300 -0.303 0.000 1.024 297 V CB -0.952 30.663 31.823 -0.346 0.000 0.648 297 V HN 0.486 nan 8.190 nan 0.000 0.447 298 N N 0.335 118.964 118.700 -0.118 0.000 2.149 298 N HA -0.176 4.564 4.740 0.000 0.000 0.188 298 N C 1.861 177.344 175.510 -0.044 0.000 1.019 298 N CA 1.213 54.225 53.050 -0.063 0.000 0.857 298 N CB -0.280 38.178 38.487 -0.048 0.000 0.997 298 N HN 0.503 nan 8.380 nan 0.000 0.426 299 A N 0.772 123.564 122.820 -0.046 0.000 2.015 299 A HA 0.000 4.320 4.320 0.000 0.000 0.219 299 A C 1.867 179.456 177.584 0.007 0.000 1.163 299 A CA 0.911 52.941 52.037 -0.012 0.000 0.646 299 A CB -0.229 18.771 19.000 0.000 0.000 0.806 299 A HN 0.196 nan 8.150 nan 0.000 0.448 300 L N -0.705 120.514 121.223 -0.006 0.000 2.607 300 L HA 0.167 4.507 4.340 0.000 0.000 0.228 300 L C 0.560 177.433 176.870 0.005 0.000 1.123 300 L CA -0.240 54.615 54.840 0.026 0.000 0.890 300 L CB 0.220 42.304 42.059 0.043 0.000 1.103 300 L HN 0.154 nan 8.230 nan 0.000 0.468 301 S N 0.000 115.691 115.700 -0.015 0.000 2.498 301 S HA 0.000 4.470 4.470 0.000 0.000 0.327 301 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 301 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517