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 3ngb_1_C DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT LSLSPGETAI IScRTSQYGS XXLAWYQQRP GQAPRLVIYS DATA SEQUENCE GSTRAAGIPD RFSGSRWGPD YNLTISNLES GDFGVYYcQQ YXXXXEFFGQ DATA SEQUENCE GTKVQVDIKR TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLRSPVTKS FNRGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.009 0.000 1.382 1 E CA 0.000 56.421 56.400 0.034 0.000 0.976 1 E CB 0.000 29.732 29.700 0.053 0.000 0.812 2 I N 0.002 120.566 120.570 -0.010 0.000 4.442 2 I HA 0.220 4.389 4.170 -0.001 0.000 0.209 2 I C 1.614 177.668 176.117 -0.106 0.000 1.016 2 I CA -0.564 60.677 61.300 -0.099 0.000 1.579 2 I CB 0.294 38.204 38.000 -0.150 0.000 1.300 2 I HN -0.104 nan 8.210 nan 0.000 0.409 3 V N -1.184 118.630 119.914 -0.167 0.000 3.263 3 V HA 0.309 4.429 4.120 -0.001 0.000 0.248 3 V C 0.789 176.854 176.094 -0.048 0.000 1.145 3 V CA 0.045 62.281 62.300 -0.106 0.000 1.107 3 V CB -0.200 31.541 31.823 -0.138 0.000 0.797 3 V HN 0.323 nan 8.190 nan 0.000 0.467 4 L N 2.555 123.752 121.223 -0.044 0.000 2.418 4 L HA 0.339 4.678 4.340 -0.001 0.000 0.274 4 L C 0.007 176.896 176.870 0.031 0.000 1.135 4 L CA 0.627 55.463 54.840 -0.007 0.000 0.870 4 L CB 0.712 42.768 42.059 -0.004 0.000 1.154 4 L HN 0.229 nan 8.230 nan 0.000 0.462 5 T N 3.954 118.536 114.554 0.047 0.000 2.833 5 T HA 0.275 4.624 4.350 -0.001 0.000 0.297 5 T C -0.480 174.280 174.700 0.101 0.000 1.015 5 T CA -0.460 61.683 62.100 0.072 0.000 0.963 5 T CB 1.349 70.257 68.868 0.067 0.000 0.955 5 T HN 0.509 nan 8.240 nan 0.000 0.449 6 Q N 2.773 122.645 119.800 0.120 0.000 2.333 6 Q HA 0.668 5.007 4.340 -0.001 0.000 0.267 6 Q C -0.885 175.206 176.000 0.152 0.000 1.012 6 Q CA -0.621 55.280 55.803 0.164 0.000 0.824 6 Q CB 1.092 29.943 28.738 0.189 0.000 1.290 6 Q HN 0.765 nan 8.270 nan 0.000 0.449 7 S N 2.914 118.707 115.700 0.156 0.000 2.588 7 S HA 0.761 5.230 4.470 -0.001 0.000 0.275 7 S C -2.878 171.781 174.600 0.098 0.000 1.130 7 S CA -1.288 56.980 58.200 0.113 0.000 0.855 7 S CB 1.940 65.194 63.200 0.089 0.000 1.116 7 S HN 0.478 nan 8.310 nan 0.000 0.472 8 P HA 0.404 nan 4.420 nan 0.000 0.293 8 P C 0.957 178.301 177.300 0.074 0.000 1.304 8 P CA -0.368 62.767 63.100 0.059 0.000 0.767 8 P CB 0.176 31.896 31.700 0.034 0.000 1.247 9 G N -1.470 107.371 108.800 0.068 0.000 2.494 9 G HA2 0.062 4.022 3.960 -0.001 0.000 0.216 9 G HA3 0.062 4.022 3.960 -0.001 0.000 0.216 9 G C -0.131 174.811 174.900 0.069 0.000 1.140 9 G CA 0.656 45.801 45.100 0.076 0.000 0.801 9 G HN 0.509 nan 8.290 nan 0.000 0.536 10 T N -0.264 114.322 114.554 0.054 0.000 2.903 10 T HA 0.584 4.934 4.350 -0.001 0.000 0.299 10 T C -1.851 172.871 174.700 0.037 0.000 1.093 10 T CA -0.417 61.714 62.100 0.052 0.000 1.002 10 T CB 2.636 71.528 68.868 0.041 0.000 1.127 10 T HN -0.055 nan 8.240 nan 0.000 0.488 11 L N 2.261 123.515 121.223 0.051 0.000 2.504 11 L HA 0.496 4.835 4.340 -0.001 0.000 0.265 11 L C -0.569 176.346 176.870 0.076 0.000 0.975 11 L CA -0.262 54.602 54.840 0.040 0.000 0.864 11 L CB 1.813 43.886 42.059 0.024 0.000 1.212 11 L HN 0.683 nan 8.230 nan 0.000 0.416 12 S N 5.756 121.479 115.700 0.039 0.000 2.592 12 S HA 0.644 5.114 4.470 -0.001 0.000 0.305 12 S C -0.229 174.426 174.600 0.092 0.000 1.118 12 S CA -0.369 57.871 58.200 0.066 0.000 1.075 12 S CB -0.094 63.093 63.200 -0.021 0.000 1.107 12 S HN 0.389 nan 8.310 nan 0.000 0.503 13 L N 1.691 123.026 121.223 0.186 0.000 2.341 13 L HA 0.570 4.909 4.340 -0.001 0.000 0.267 13 L C 0.045 177.077 176.870 0.270 0.000 1.009 13 L CA -0.770 54.184 54.840 0.190 0.000 0.819 13 L CB 2.084 44.229 42.059 0.143 0.000 1.323 13 L HN 0.360 nan 8.230 nan 0.000 0.425 14 S N 1.252 117.072 115.700 0.199 0.000 2.508 14 S HA 0.366 4.835 4.470 -0.001 0.000 0.284 14 S C -2.478 172.262 174.600 0.233 0.000 1.192 14 S CA -1.246 57.069 58.200 0.192 0.000 1.070 14 S CB 1.231 64.507 63.200 0.126 0.000 1.004 14 S HN 0.340 nan 8.310 nan 0.000 0.493 15 P HA 0.143 nan 4.420 nan 0.000 0.255 15 P C 0.926 178.291 177.300 0.108 0.000 1.173 15 P CA 1.046 64.299 63.100 0.255 0.000 0.780 15 P CB -0.170 31.668 31.700 0.230 0.000 0.758 16 G N 2.468 111.296 108.800 0.046 0.000 2.624 16 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.190 16 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.190 16 G C 0.036 174.923 174.900 -0.022 0.000 1.008 16 G CA -0.462 44.641 45.100 0.005 0.000 0.731 16 G HN 0.491 nan 8.290 nan 0.000 0.478 17 E N 1.176 121.369 120.200 -0.011 0.000 2.342 17 E HA 0.493 4.842 4.350 -0.001 0.000 0.257 17 E C 0.319 176.863 176.600 -0.094 0.000 1.150 17 E CA 0.249 56.627 56.400 -0.036 0.000 0.926 17 E CB 0.693 30.390 29.700 -0.006 0.000 1.074 17 E HN 0.328 nan 8.360 nan 0.000 0.449 18 T N -1.782 112.708 114.554 -0.106 0.000 2.767 18 T HA 0.568 4.917 4.350 -0.001 0.000 0.288 18 T C -0.305 174.293 174.700 -0.169 0.000 0.963 18 T CA -1.037 60.969 62.100 -0.156 0.000 1.019 18 T CB 1.219 70.002 68.868 -0.142 0.000 0.923 18 T HN 0.456 nan 8.240 nan 0.000 0.468 19 A N 4.798 127.476 122.820 -0.237 0.000 2.276 19 A HA 0.685 5.004 4.320 -0.001 0.000 0.300 19 A C 0.049 177.473 177.584 -0.267 0.000 1.235 19 A CA -0.928 50.962 52.037 -0.245 0.000 0.867 19 A CB -0.105 18.705 19.000 -0.317 0.000 1.137 19 A HN 0.951 nan 8.150 nan 0.000 0.527 20 I N 4.737 125.183 120.570 -0.206 0.000 2.390 20 I HA 0.359 4.528 4.170 -0.001 0.000 0.283 20 I C -0.316 175.697 176.117 -0.173 0.000 1.016 20 I CA -0.191 60.988 61.300 -0.202 0.000 1.151 20 I CB 1.124 39.036 38.000 -0.146 0.000 1.293 20 I HN 0.705 nan 8.210 nan 0.000 0.458 21 I N 5.784 126.212 120.570 -0.237 0.000 2.474 21 I HA 0.663 4.833 4.170 -0.001 0.000 0.294 21 I C -0.262 175.806 176.117 -0.081 0.000 1.005 21 I CA 0.017 61.233 61.300 -0.140 0.000 1.113 21 I CB 1.852 39.761 38.000 -0.152 0.000 1.289 21 I HN 0.624 nan 8.210 nan 0.000 0.436 22 S N 6.233 122.011 115.700 0.130 0.000 2.638 22 S HA 0.705 5.175 4.470 -0.001 0.000 0.302 22 S C -0.982 173.879 174.600 0.436 0.000 1.096 22 S CA -0.724 57.644 58.200 0.281 0.000 0.953 22 S CB 1.686 64.986 63.200 0.166 0.000 1.107 22 S HN 0.885 nan 8.310 nan 0.000 0.503 23 c N 1.921 120.800 118.600 0.465 0.000 2.727 23 c HA 0.632 5.201 4.570 -0.001 0.000 0.369 23 c C -0.507 173.743 174.090 0.266 0.000 1.067 23 c CA -0.376 56.127 56.329 0.290 0.000 1.273 23 c CB 0.203 42.754 42.510 0.067 0.000 1.778 23 c HN 1.093 nan 8.230 nan 0.000 0.467 24 R N 3.670 124.284 120.500 0.189 0.000 2.229 24 R HA 0.562 4.901 4.340 -0.001 0.000 0.328 24 R C -0.285 176.091 176.300 0.127 0.000 1.009 24 R CA 0.163 56.372 56.100 0.181 0.000 0.864 24 R CB 1.196 31.576 30.300 0.134 0.000 1.085 24 R HN 0.762 nan 8.270 nan 0.000 0.453 25 T N 1.655 116.304 114.554 0.159 0.000 2.824 25 T HA 0.250 4.599 4.350 -0.001 0.000 0.280 25 T C -0.095 174.655 174.700 0.083 0.000 0.995 25 T CA -0.489 61.662 62.100 0.086 0.000 1.009 25 T CB 1.256 70.156 68.868 0.052 0.000 0.955 25 T HN 0.565 nan 8.240 nan 0.000 0.452 26 S N 3.958 119.685 115.700 0.045 0.000 2.481 26 S HA 0.343 4.812 4.470 -0.001 0.000 0.243 26 S C -0.249 174.380 174.600 0.049 0.000 1.152 26 S CA -0.524 57.701 58.200 0.042 0.000 1.168 26 S CB -0.030 63.184 63.200 0.023 0.000 0.835 26 S HN 0.728 nan 8.310 nan 0.000 0.474 27 Q N 0.292 120.136 119.800 0.073 0.000 2.522 27 Q HA 0.381 4.720 4.340 -0.001 0.000 0.285 27 Q C -1.776 174.320 176.000 0.159 0.000 0.982 27 Q CA -0.793 55.079 55.803 0.114 0.000 0.805 27 Q CB 0.848 29.647 28.738 0.102 0.000 1.457 27 Q HN 0.286 nan 8.270 nan 0.000 0.394 28 Y N 1.321 121.678 120.300 0.095 0.000 2.377 28 Y HA 0.595 5.145 4.550 -0.001 0.000 0.330 28 Y C 0.201 176.184 175.900 0.137 0.000 1.108 28 Y CA 1.512 59.674 58.100 0.104 0.000 1.308 28 Y CB 0.669 39.192 38.460 0.106 0.000 1.216 28 Y HN 0.697 nan 8.280 nan 0.000 0.518 29 G N 3.267 111.739 108.800 -0.546 0.000 2.322 29 G HA2 0.205 4.165 3.960 -0.001 0.000 0.289 29 G HA3 0.205 4.165 3.960 -0.001 0.000 0.289 29 G C -1.290 173.260 174.900 -0.583 0.000 1.687 29 G CA -0.726 43.986 45.100 -0.647 0.000 0.944 29 G HN 0.733 nan 8.290 nan 0.000 0.718 34 A N 2.933 125.448 122.820 -0.509 0.000 2.430 34 A HA 0.919 5.238 4.320 -0.001 0.000 0.300 34 A C -2.220 175.007 177.584 -0.596 0.000 1.124 34 A CA -0.434 51.360 52.037 -0.405 0.000 0.766 34 A CB 1.215 20.017 19.000 -0.330 0.000 1.328 34 A HN 0.656 nan 8.150 nan 0.000 0.424 35 W N -0.398 120.710 121.300 -0.320 0.000 2.736 35 W HA 0.670 5.330 4.660 -0.001 0.000 0.335 35 W C -1.244 175.075 176.519 -0.334 0.000 1.059 35 W CA 0.011 57.262 57.345 -0.158 0.000 1.226 35 W CB 1.471 30.942 29.460 0.019 0.000 1.416 35 W HN 0.595 nan 8.180 nan 0.000 0.505 36 Y N 1.139 121.692 120.300 0.422 0.000 2.485 36 Y HA 0.375 4.924 4.550 -0.001 0.000 0.345 36 Y C -0.062 175.923 175.900 0.142 0.000 0.998 36 Y CA -1.315 56.952 58.100 0.277 0.000 1.059 36 Y CB 2.200 40.841 38.460 0.301 0.000 1.234 36 Y HN 0.290 nan 8.280 nan 0.000 0.461 37 Q N 3.048 122.896 119.800 0.080 0.000 2.322 37 Q HA 0.328 4.668 4.340 -0.001 0.000 0.265 37 Q C -1.476 174.449 176.000 -0.125 0.000 0.985 37 Q CA -0.828 54.754 55.803 -0.368 0.000 0.849 37 Q CB 1.703 30.165 28.738 -0.461 0.000 1.274 37 Q HN 0.798 nan 8.270 nan 0.000 0.449 38 Q N 4.528 124.246 119.800 -0.136 0.000 2.363 38 Q HA 0.353 4.692 4.340 -0.001 0.000 0.265 38 Q C -1.094 174.897 176.000 -0.016 0.000 1.032 38 Q CA -0.474 55.333 55.803 0.005 0.000 0.746 38 Q CB 1.152 29.981 28.738 0.153 0.000 1.237 38 Q HN 0.611 nan 8.270 nan 0.000 0.475 39 R N 3.217 123.719 120.500 0.003 0.000 2.560 39 R HA 0.320 4.660 4.340 -0.001 0.000 0.270 39 R C -2.261 174.066 176.300 0.044 0.000 1.074 39 R CA -1.736 54.385 56.100 0.034 0.000 1.140 39 R CB 0.305 30.632 30.300 0.045 0.000 1.073 39 R HN 0.468 nan 8.270 nan 0.000 0.527 40 P HA -0.061 nan 4.420 nan 0.000 0.257 40 P C 0.441 177.762 177.300 0.036 0.000 1.189 40 P CA 1.222 64.350 63.100 0.047 0.000 0.780 40 P CB 0.350 32.078 31.700 0.048 0.000 0.772 41 G N 2.601 111.421 108.800 0.032 0.000 2.399 41 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 41 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 41 G C 0.321 175.232 174.900 0.018 0.000 1.096 41 G CA -0.366 44.747 45.100 0.022 0.000 0.650 41 G HN 0.527 nan 8.290 nan 0.000 0.512 42 Q N 0.820 120.633 119.800 0.021 0.000 2.526 42 Q HA 0.622 4.961 4.340 -0.001 0.000 0.207 42 Q C 0.664 176.672 176.000 0.013 0.000 1.078 42 Q CA 0.006 55.819 55.803 0.016 0.000 1.041 42 Q CB 0.667 29.418 28.738 0.020 0.000 1.228 42 Q HN 0.886 nan 8.270 nan 0.000 0.603 43 A N 0.975 123.799 122.820 0.008 0.000 2.302 43 A HA 0.495 4.815 4.320 -0.001 0.000 0.285 43 A C -2.204 175.390 177.584 0.017 0.000 1.105 43 A CA -1.357 50.680 52.037 -0.001 0.000 0.816 43 A CB -0.272 18.723 19.000 -0.010 0.000 1.067 43 A HN 0.409 nan 8.150 nan 0.000 0.489 44 P HA 0.197 nan 4.420 nan 0.000 0.269 44 P C -0.420 176.942 177.300 0.104 0.000 1.211 44 P CA 0.133 63.271 63.100 0.063 0.000 0.781 44 P CB 0.347 32.038 31.700 -0.015 0.000 0.877 45 R N 1.651 122.263 120.500 0.186 0.000 2.574 45 R HA 0.448 4.787 4.340 -0.001 0.000 0.288 45 R C -1.361 175.101 176.300 0.271 0.000 1.004 45 R CA -1.042 55.159 56.100 0.169 0.000 0.895 45 R CB 0.848 31.179 30.300 0.052 0.000 1.191 45 R HN 0.302 nan 8.270 nan 0.000 0.444 46 L N 5.485 126.847 121.223 0.231 0.000 2.369 46 L HA 0.142 4.481 4.340 -0.001 0.000 0.279 46 L C -0.088 176.775 176.870 -0.011 0.000 1.108 46 L CA 0.575 55.461 54.840 0.077 0.000 0.852 46 L CB 1.457 43.571 42.059 0.092 0.000 1.169 46 L HN 0.654 nan 8.230 nan 0.000 0.452 47 V N 5.595 125.475 119.914 -0.056 0.000 2.627 47 V HA 0.263 4.383 4.120 -0.001 0.000 0.239 47 V C 0.487 176.577 176.094 -0.006 0.000 1.077 47 V CA 0.394 62.650 62.300 -0.074 0.000 1.103 47 V CB 0.321 32.120 31.823 -0.040 0.000 0.802 47 V HN 0.550 nan 8.190 nan 0.000 0.482 48 I N 0.529 121.138 120.570 0.065 0.000 2.647 48 I HA 0.438 4.607 4.170 -0.001 0.000 0.295 48 I C -1.091 175.082 176.117 0.093 0.000 1.078 48 I CA -0.788 60.561 61.300 0.082 0.000 1.048 48 I CB 1.781 39.890 38.000 0.181 0.000 1.239 48 I HN 0.414 nan 8.210 nan 0.000 0.421 49 Y N 1.849 122.135 120.300 -0.022 0.000 2.545 49 Y HA 0.596 5.146 4.550 -0.001 0.000 0.348 49 Y C 0.737 176.615 175.900 -0.036 0.000 1.002 49 Y CA -1.292 56.764 58.100 -0.073 0.000 1.039 49 Y CB 1.610 40.019 38.460 -0.085 0.000 1.271 49 Y HN 0.649 nan 8.280 nan 0.000 0.467 50 S N 1.092 116.827 115.700 0.058 0.000 3.476 50 S HA -0.137 4.332 4.470 -0.001 0.000 0.309 50 S C 1.117 175.719 174.600 0.003 0.000 1.222 50 S CA 1.803 60.004 58.200 0.002 0.000 0.922 50 S CB -1.646 61.578 63.200 0.040 0.000 1.023 50 S HN 2.621 nan 8.310 nan 0.000 0.591 51 G N -0.525 108.298 108.800 0.038 0.000 3.400 51 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.209 51 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.209 51 G C 0.644 175.664 174.900 0.200 0.000 1.411 51 G CA 0.833 46.066 45.100 0.222 0.000 0.917 51 G HN 2.061 nan 8.290 nan 0.000 0.570 52 S N -0.386 115.348 115.700 0.056 0.000 2.847 52 S HA 0.455 4.924 4.470 -0.001 0.000 0.254 52 S C 0.235 174.782 174.600 -0.089 0.000 1.039 52 S CA 1.059 59.268 58.200 0.015 0.000 1.113 52 S CB 0.843 64.060 63.200 0.027 0.000 1.092 52 S HN 0.762 nan 8.310 nan 0.000 0.620 53 T N 3.450 117.866 114.554 -0.230 0.000 2.749 53 T HA 0.341 4.691 4.350 -0.001 0.000 0.295 53 T C -0.069 174.373 174.700 -0.430 0.000 0.936 53 T CA -0.276 61.581 62.100 -0.406 0.000 1.060 53 T CB 0.783 69.211 68.868 -0.733 0.000 0.904 53 T HN 0.328 nan 8.240 nan 0.000 0.500 54 R N 2.024 122.399 120.500 -0.209 0.000 2.490 54 R HA 0.544 4.883 4.340 -0.001 0.000 0.280 54 R C 0.326 176.617 176.300 -0.017 0.000 1.077 54 R CA -0.370 55.677 56.100 -0.088 0.000 1.065 54 R CB 0.379 30.664 30.300 -0.025 0.000 1.003 54 R HN 0.754 nan 8.270 nan 0.000 0.470 55 A N 2.739 125.599 122.820 0.066 0.000 2.240 55 A HA 0.598 4.918 4.320 -0.001 0.000 0.292 55 A C -0.508 177.129 177.584 0.088 0.000 1.121 55 A CA -0.274 51.870 52.037 0.178 0.000 0.851 55 A CB 0.580 19.676 19.000 0.161 0.000 1.167 55 A HN 0.850 nan 8.150 nan 0.000 0.503 56 A N -1.180 121.690 122.820 0.083 0.000 2.450 56 A HA 0.493 4.813 4.320 -0.001 0.000 0.255 56 A C 1.443 179.039 177.584 0.020 0.000 1.096 56 A CA 0.652 52.717 52.037 0.046 0.000 0.778 56 A CB -0.869 18.154 19.000 0.039 0.000 1.031 56 A HN 2.690 nan 8.150 nan 0.000 0.494 57 G N 1.292 110.102 108.800 0.016 0.000 2.179 57 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.260 57 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.260 57 G C 0.143 175.036 174.900 -0.011 0.000 0.977 57 G CA 0.260 45.364 45.100 0.006 0.000 0.641 57 G HN 0.712 nan 8.290 nan 0.000 0.533 58 I N 2.365 122.919 120.570 -0.027 0.000 2.337 58 I HA 0.279 4.448 4.170 -0.001 0.000 0.291 58 I C -1.700 174.430 176.117 0.021 0.000 1.046 58 I CA -2.703 58.549 61.300 -0.079 0.000 1.324 58 I CB 0.442 38.360 38.000 -0.137 0.000 1.409 58 I HN -0.111 nan 8.210 nan 0.000 0.494 59 P HA 0.034 nan 4.420 nan 0.000 0.267 59 P C 0.261 177.678 177.300 0.195 0.000 1.200 59 P CA -0.096 63.102 63.100 0.163 0.000 0.772 59 P CB 0.462 32.303 31.700 0.234 0.000 0.855 60 D N 1.293 121.760 120.400 0.110 0.000 2.378 60 D HA -0.111 4.528 4.640 -0.001 0.000 0.227 60 D C 1.098 177.436 176.300 0.063 0.000 1.012 60 D CA 0.735 54.782 54.000 0.079 0.000 0.905 60 D CB -0.440 40.382 40.800 0.036 0.000 0.895 60 D HN 0.313 nan 8.370 nan 0.000 0.532 61 R N -0.573 119.973 120.500 0.076 0.000 2.148 61 R HA 0.077 4.416 4.340 -0.001 0.000 0.223 61 R C 0.075 176.270 176.300 -0.175 0.000 1.088 61 R CA 0.304 56.361 56.100 -0.071 0.000 0.985 61 R CB -0.191 30.026 30.300 -0.140 0.000 0.880 61 R HN 0.176 nan 8.270 nan 0.000 0.451 62 F N 0.983 120.892 119.950 -0.069 0.000 2.412 62 F HA 0.169 4.695 4.527 -0.001 0.000 0.348 62 F C 0.688 176.429 175.800 -0.099 0.000 1.102 62 F CA -0.346 57.596 58.000 -0.096 0.000 1.196 62 F CB 1.340 40.304 39.000 -0.060 0.000 1.144 62 F HN -0.131 nan 8.300 nan 0.000 0.541 63 S N 1.159 116.867 115.700 0.013 0.000 2.566 63 S HA 0.783 5.253 4.470 -0.001 0.000 0.273 63 S C -0.751 173.802 174.600 -0.078 0.000 1.157 63 S CA -0.808 57.376 58.200 -0.025 0.000 0.938 63 S CB 1.300 64.472 63.200 -0.046 0.000 1.087 63 S HN 0.967 nan 8.310 nan 0.000 0.474 64 G N 1.159 109.936 108.800 -0.038 0.000 2.417 64 G HA2 0.706 4.665 3.960 -0.001 0.000 0.334 64 G HA3 0.706 4.665 3.960 -0.001 0.000 0.334 64 G C -0.499 174.427 174.900 0.043 0.000 1.150 64 G CA -0.596 44.499 45.100 -0.008 0.000 0.923 64 G HN 1.557 nan 8.290 nan 0.000 0.485 65 S N 0.231 115.983 115.700 0.085 0.000 2.564 65 S HA 0.755 5.225 4.470 -0.001 0.000 0.274 65 S C -0.779 173.870 174.600 0.082 0.000 1.124 65 S CA -1.033 57.208 58.200 0.068 0.000 0.869 65 S CB 2.545 65.755 63.200 0.016 0.000 1.105 65 S HN 0.834 nan 8.310 nan 0.000 0.472 66 R N 1.275 121.782 120.500 0.012 0.000 2.621 66 R HA 0.461 4.801 4.340 -0.001 0.000 0.292 66 R C -1.713 174.593 176.300 0.009 0.000 0.969 66 R CA -0.668 55.321 56.100 -0.184 0.000 0.887 66 R CB 1.363 31.486 30.300 -0.294 0.000 1.180 66 R HN 0.912 nan 8.270 nan 0.000 0.450 67 W N 6.963 128.098 121.300 -0.274 0.000 1.809 67 W HA 0.272 4.932 4.660 -0.001 0.000 0.298 67 W C -0.258 176.166 176.519 -0.160 0.000 0.905 67 W CA 0.284 57.532 57.345 -0.161 0.000 1.872 67 W CB 0.615 30.014 29.460 -0.102 0.000 2.092 67 W HN 1.017 nan 8.180 nan 0.000 0.403 68 G N 3.679 112.259 108.800 -0.367 0.000 2.588 68 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.273 68 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.273 68 G C -1.829 172.940 174.900 -0.218 0.000 1.211 68 G CA 0.483 45.392 45.100 -0.319 0.000 0.958 68 G HN 0.187 nan 8.290 nan 0.000 0.543 69 P HA 0.224 nan 4.420 nan 0.000 0.230 69 P C 0.007 177.347 177.300 0.066 0.000 1.168 69 P CA 0.880 63.990 63.100 0.018 0.000 0.793 69 P CB 0.129 31.853 31.700 0.041 0.000 0.851 70 D N -0.114 120.287 120.400 0.001 0.000 2.225 70 D HA 0.197 4.836 4.640 -0.001 0.000 0.248 70 D C -0.457 175.831 176.300 -0.020 0.000 1.096 70 D CA 0.102 54.164 54.000 0.104 0.000 0.863 70 D CB 0.798 41.696 40.800 0.163 0.000 1.156 70 D HN 0.062 nan 8.370 nan 0.000 0.450 71 Y N 1.099 121.519 120.300 0.200 0.000 2.468 71 Y HA 0.316 4.865 4.550 -0.001 0.000 0.342 71 Y C 0.370 176.450 175.900 0.300 0.000 1.021 71 Y CA -0.958 57.304 58.100 0.270 0.000 1.079 71 Y CB 1.584 40.248 38.460 0.339 0.000 1.226 71 Y HN 0.141 nan 8.280 nan 0.000 0.460 72 N N 2.099 120.990 118.700 0.318 0.000 2.346 72 N HA 0.348 5.087 4.740 -0.001 0.000 0.289 72 N C -1.952 173.433 175.510 -0.208 0.000 1.027 72 N CA -0.599 52.484 53.050 0.055 0.000 0.864 72 N CB 2.060 40.537 38.487 -0.015 0.000 1.370 72 N HN 0.495 nan 8.380 nan 0.000 0.481 73 L N 2.134 122.955 121.223 -0.671 0.000 2.276 73 L HA 0.564 4.903 4.340 -0.001 0.000 0.286 73 L C -0.250 176.285 176.870 -0.559 0.000 1.024 73 L CA -0.096 54.203 54.840 -0.902 0.000 0.826 73 L CB 1.109 42.086 42.059 -1.804 0.000 1.211 73 L HN 0.497 nan 8.230 nan 0.000 0.422 74 T N 5.856 120.185 114.554 -0.375 0.000 2.815 74 T HA 0.627 4.977 4.350 -0.001 0.000 0.289 74 T C -0.371 174.125 174.700 -0.338 0.000 1.000 74 T CA -0.427 61.482 62.100 -0.319 0.000 0.958 74 T CB 0.165 68.896 68.868 -0.228 0.000 0.944 74 T HN 0.381 nan 8.240 nan 0.000 0.442 75 I N 4.338 124.647 120.570 -0.435 0.000 2.428 75 I HA 0.323 4.492 4.170 -0.001 0.000 0.289 75 I C 1.303 177.187 176.117 -0.388 0.000 1.019 75 I CA 0.143 61.104 61.300 -0.564 0.000 1.351 75 I CB 1.859 39.416 38.000 -0.738 0.000 1.412 75 I HN 0.625 nan 8.210 nan 0.000 0.513 76 S N 3.101 118.595 115.700 -0.344 0.000 2.539 76 S HA 0.166 4.636 4.470 -0.001 0.000 0.221 76 S C 0.456 174.942 174.600 -0.190 0.000 0.987 76 S CA 0.131 58.197 58.200 -0.223 0.000 0.929 76 S CB -0.333 62.766 63.200 -0.168 0.000 0.832 76 S HN 0.701 nan 8.310 nan 0.000 0.492 77 N N 1.187 119.749 118.700 -0.231 0.000 2.884 77 N HA 0.221 4.960 4.740 -0.001 0.000 0.211 77 N C -1.477 173.921 175.510 -0.185 0.000 1.442 77 N CA -0.190 52.762 53.050 -0.163 0.000 0.757 77 N CB -0.243 38.177 38.487 -0.111 0.000 1.461 77 N HN -0.100 nan 8.380 nan 0.000 0.557 78 L N 1.201 122.289 121.223 -0.225 0.000 2.605 78 L HA 0.033 4.372 4.340 -0.001 0.000 0.296 78 L C 0.910 177.709 176.870 -0.118 0.000 1.255 78 L CA 1.377 56.039 54.840 -0.296 0.000 0.879 78 L CB 0.099 41.911 42.059 -0.413 0.000 1.124 78 L HN 0.440 nan 8.230 nan 0.000 0.507 79 E N 0.669 120.814 120.200 -0.092 0.000 2.423 79 E HA 0.351 4.700 4.350 -0.001 0.000 0.269 79 E C 0.578 177.311 176.600 0.221 0.000 0.948 79 E CA -0.612 55.836 56.400 0.080 0.000 0.802 79 E CB 1.559 31.294 29.700 0.058 0.000 1.339 79 E HN 0.483 nan 8.360 nan 0.000 0.445 80 S N 0.228 116.065 115.700 0.227 0.000 2.380 80 S HA -0.190 4.279 4.470 -0.001 0.000 0.229 80 S C 1.552 176.314 174.600 0.270 0.000 1.043 80 S CA 1.689 60.040 58.200 0.252 0.000 1.038 80 S CB -0.278 63.007 63.200 0.141 0.000 0.872 80 S HN 0.727 nan 8.310 nan 0.000 0.456 81 G N 0.057 108.974 108.800 0.194 0.000 3.141 81 G HA2 0.109 4.069 3.960 -0.001 0.000 0.218 81 G HA3 0.109 4.069 3.960 -0.001 0.000 0.218 81 G C 0.277 175.292 174.900 0.193 0.000 1.170 81 G CA -0.096 45.108 45.100 0.174 0.000 0.769 81 G HN 0.311 nan 8.290 nan 0.000 0.546 82 D N -0.079 120.424 120.400 0.171 0.000 2.346 82 D HA 0.133 4.772 4.640 -0.001 0.000 0.206 82 D C 0.238 176.587 176.300 0.083 0.000 1.001 82 D CA -0.194 53.885 54.000 0.131 0.000 0.871 82 D CB 0.180 40.924 40.800 -0.094 0.000 0.943 82 D HN 0.237 nan 8.370 nan 0.000 0.518 83 F N 0.492 120.550 119.950 0.179 0.000 2.399 83 F HA 0.522 5.049 4.527 -0.001 0.000 0.342 83 F C 1.463 177.354 175.800 0.151 0.000 1.106 83 F CA 0.388 58.491 58.000 0.171 0.000 1.196 83 F CB 1.387 40.451 39.000 0.106 0.000 1.163 83 F HN -0.061 nan 8.300 nan 0.000 0.547 84 G N 0.801 109.807 108.800 0.343 0.000 2.367 84 G HA2 0.319 4.278 3.960 -0.001 0.000 0.272 84 G HA3 0.319 4.278 3.960 -0.001 0.000 0.272 84 G C -2.182 172.805 174.900 0.145 0.000 1.271 84 G CA -0.573 44.627 45.100 0.167 0.000 0.893 84 G HN 0.646 nan 8.290 nan 0.000 0.485 85 V N 0.341 120.248 119.914 -0.012 0.000 2.417 85 V HA 0.783 4.902 4.120 -0.001 0.000 0.291 85 V C -1.352 174.565 176.094 -0.295 0.000 1.024 85 V CA -0.870 61.377 62.300 -0.090 0.000 0.861 85 V CB 0.737 32.467 31.823 -0.155 0.000 0.985 85 V HN 0.643 nan 8.190 nan 0.000 0.436 86 Y N 6.333 126.506 120.300 -0.212 0.000 2.360 86 Y HA 0.672 5.222 4.550 -0.001 0.000 0.337 86 Y C -0.520 175.297 175.900 -0.137 0.000 1.039 86 Y CA -0.444 57.626 58.100 -0.049 0.000 1.109 86 Y CB 1.681 40.225 38.460 0.141 0.000 1.201 86 Y HN 0.633 nan 8.280 nan 0.000 0.458 87 Y N 1.465 122.058 120.300 0.489 0.000 2.446 87 Y HA 0.539 5.089 4.550 -0.001 0.000 0.345 87 Y C 0.121 176.209 175.900 0.312 0.000 0.984 87 Y CA -1.554 56.789 58.100 0.406 0.000 1.058 87 Y CB 1.247 39.952 38.460 0.409 0.000 1.220 87 Y HN 0.727 nan 8.280 nan 0.000 0.455 88 c N 1.861 120.530 118.600 0.115 0.000 2.364 88 c HA 0.805 5.374 4.570 -0.001 0.000 0.356 88 c C -0.544 173.371 174.090 -0.292 0.000 1.201 88 c CA -0.548 55.464 56.329 -0.529 0.000 2.227 88 c CB 1.205 43.008 42.510 -1.178 0.000 2.387 88 c HN 0.912 nan 8.230 nan 0.000 0.546 89 Q N 1.541 121.062 119.800 -0.465 0.000 2.315 89 Q HA 0.423 4.762 4.340 -0.001 0.000 0.273 89 Q C -1.860 173.867 176.000 -0.456 0.000 1.053 89 Q CA -0.049 55.450 55.803 -0.506 0.000 0.817 89 Q CB 2.096 30.465 28.738 -0.615 0.000 1.326 89 Q HN 0.966 nan 8.270 nan 0.000 0.423 90 Q N 3.653 123.242 119.800 -0.351 0.000 2.303 90 Q HA 0.337 4.676 4.340 -0.001 0.000 0.267 90 Q C -1.396 174.534 176.000 -0.118 0.000 1.011 90 Q CA -0.205 55.412 55.803 -0.310 0.000 0.740 90 Q CB 0.996 29.591 28.738 -0.238 0.000 1.250 90 Q HN 0.787 nan 8.270 nan 0.000 0.458 97 F N 1.126 121.091 119.950 0.025 0.000 2.422 97 F HA 0.676 5.203 4.527 -0.001 0.000 0.333 97 F C 0.207 175.958 175.800 -0.082 0.000 1.095 97 F CA -0.892 57.146 58.000 0.063 0.000 1.038 97 F CB 0.828 39.854 39.000 0.043 0.000 1.156 97 F HN -0.226 nan 8.300 nan 0.000 0.483 98 F N 0.236 120.272 119.950 0.144 0.000 2.594 98 F HA 0.728 5.254 4.527 -0.001 0.000 0.335 98 F C 0.778 176.636 175.800 0.096 0.000 1.058 98 F CA -1.100 56.941 58.000 0.069 0.000 0.981 98 F CB 1.175 40.159 39.000 -0.025 0.000 1.289 98 F HN 0.506 nan 8.300 nan 0.000 0.490 99 G N -0.129 108.851 108.800 0.300 0.000 2.528 99 G HA2 0.328 4.288 3.960 -0.001 0.000 0.289 99 G HA3 0.328 4.288 3.960 -0.001 0.000 0.289 99 G C 0.228 175.321 174.900 0.322 0.000 1.192 99 G CA -0.508 44.736 45.100 0.240 0.000 0.921 99 G HN 0.604 nan 8.290 nan 0.000 0.512 100 Q N -0.178 119.772 119.800 0.250 0.000 2.369 100 Q HA 0.182 4.521 4.340 -0.001 0.000 0.206 100 Q C 0.968 177.161 176.000 0.321 0.000 0.963 100 Q CA 0.906 56.856 55.803 0.245 0.000 0.894 100 Q CB -0.373 28.465 28.738 0.167 0.000 0.965 100 Q HN 1.684 nan 8.270 nan 0.000 0.475 101 G N 0.062 109.060 108.800 0.330 0.000 2.663 101 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.686 101 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.686 101 G C -0.923 174.029 174.900 0.086 0.000 1.246 101 G CA -0.313 44.872 45.100 0.142 0.000 0.795 101 G HN 0.196 nan 8.290 nan 0.000 0.627 102 T N 0.970 115.540 114.554 0.027 0.000 2.937 102 T HA 0.521 4.871 4.350 -0.001 0.000 0.297 102 T C -0.082 174.672 174.700 0.090 0.000 0.991 102 T CA -0.628 61.524 62.100 0.088 0.000 0.990 102 T CB 1.708 70.652 68.868 0.128 0.000 0.991 102 T HN 0.707 nan 8.240 nan 0.000 0.440 103 K N 3.808 124.261 120.400 0.090 0.000 2.300 103 K HA 0.469 4.788 4.320 -0.001 0.000 0.264 103 K C 0.147 176.835 176.600 0.148 0.000 1.083 103 K CA -0.654 55.702 56.287 0.115 0.000 0.958 103 K CB 0.233 32.790 32.500 0.095 0.000 1.318 103 K HN 0.542 nan 8.250 nan 0.000 0.448 104 V N 2.574 122.612 119.914 0.208 0.000 2.488 104 V HA 0.286 4.405 4.120 -0.001 0.000 0.277 104 V C -0.545 175.796 176.094 0.412 0.000 1.046 104 V CA -0.359 62.087 62.300 0.242 0.000 0.986 104 V CB 0.756 32.669 31.823 0.149 0.000 0.989 104 V HN 0.836 nan 8.190 nan 0.000 0.475 105 Q N 3.958 123.985 119.800 0.379 0.000 2.421 105 Q HA 0.748 5.088 4.340 -0.001 0.000 0.280 105 Q C -0.523 175.478 176.000 0.002 0.000 1.085 105 Q CA -1.091 54.842 55.803 0.216 0.000 0.807 105 Q CB 2.242 31.048 28.738 0.114 0.000 1.405 105 Q HN 1.115 nan 8.270 nan 0.000 0.419 106 V N -0.776 118.833 119.914 -0.508 0.000 2.788 106 V HA 0.252 4.372 4.120 -0.001 0.000 0.307 106 V C -0.541 175.490 176.094 -0.106 0.000 1.069 106 V CA 0.188 62.149 62.300 -0.565 0.000 1.173 106 V CB 0.857 32.325 31.823 -0.592 0.000 0.925 106 V HN 0.939 nan 8.190 nan 0.000 0.492 107 D N 3.557 123.958 120.400 0.001 0.000 2.336 107 D HA 0.364 5.003 4.640 -0.001 0.000 0.248 107 D C -0.202 176.183 176.300 0.142 0.000 1.326 107 D CA -0.489 53.595 54.000 0.140 0.000 0.973 107 D CB 0.724 41.641 40.800 0.194 0.000 1.255 107 D HN 0.671 nan 8.370 nan 0.000 0.558 108 I N 3.111 123.733 120.570 0.087 0.000 2.742 108 I HA -0.029 4.140 4.170 -0.001 0.000 0.287 108 I C 1.098 177.268 176.117 0.087 0.000 1.186 108 I CA 0.348 61.675 61.300 0.045 0.000 1.417 108 I CB 0.358 38.340 38.000 -0.029 0.000 1.377 108 I HN 0.105 nan 8.210 nan 0.000 0.556 109 K N 7.671 128.110 120.400 0.064 0.000 2.270 109 K HA 0.395 4.714 4.320 -0.001 0.000 0.276 109 K C -0.009 176.468 176.600 -0.205 0.000 1.023 109 K CA -0.319 55.992 56.287 0.040 0.000 0.955 109 K CB 0.985 33.535 32.500 0.085 0.000 0.975 109 K HN 0.655 nan 8.250 nan 0.000 0.471 110 R N -0.779 119.413 120.500 -0.514 0.000 2.844 110 R HA 0.294 4.634 4.340 -0.001 0.000 0.264 110 R C -1.037 175.044 176.300 -0.365 0.000 1.077 110 R CA -0.961 54.865 56.100 -0.456 0.000 0.953 110 R CB 0.375 30.352 30.300 -0.539 0.000 1.272 110 R HN 0.551 nan 8.270 nan 0.000 0.447 111 T N -0.348 114.080 114.554 -0.210 0.000 2.888 111 T HA 0.216 4.566 4.350 -0.001 0.000 0.301 111 T C 0.632 175.330 174.700 -0.004 0.000 1.001 111 T CA -0.715 61.341 62.100 -0.073 0.000 1.147 111 T CB 0.807 69.654 68.868 -0.036 0.000 0.931 111 T HN 0.335 nan 8.240 nan 0.000 0.541 112 V N 3.348 123.335 119.914 0.122 0.000 2.506 112 V HA 0.341 4.460 4.120 -0.001 0.000 0.296 112 V C 1.037 177.268 176.094 0.227 0.000 1.004 112 V CA 0.317 62.771 62.300 0.256 0.000 1.150 112 V CB -1.341 30.591 31.823 0.183 0.000 0.911 112 V HN 1.225 nan 8.190 nan 0.000 0.476 113 A N 5.001 128.019 122.820 0.330 0.000 2.261 113 A HA 0.951 5.270 4.320 -0.001 0.000 0.323 113 A C 0.124 177.894 177.584 0.309 0.000 1.107 113 A CA -0.201 51.993 52.037 0.261 0.000 0.883 113 A CB 1.327 20.464 19.000 0.228 0.000 1.251 113 A HN 1.274 nan 8.150 nan 0.000 0.502 114 A N 0.546 123.483 122.820 0.195 0.000 2.331 114 A HA 0.738 5.058 4.320 -0.001 0.000 0.320 114 A C -2.887 174.739 177.584 0.069 0.000 1.138 114 A CA -1.737 50.378 52.037 0.130 0.000 0.790 114 A CB 0.676 19.728 19.000 0.087 0.000 1.206 114 A HN 0.454 nan 8.150 nan 0.000 0.470 115 P HA 0.166 nan 4.420 nan 0.000 0.273 115 P C -0.104 177.153 177.300 -0.073 0.000 1.428 115 P CA -0.084 62.964 63.100 -0.087 0.000 0.995 115 P CB 0.480 31.901 31.700 -0.464 0.000 1.286 116 S N 2.612 118.312 115.700 -0.001 0.000 2.519 116 S HA 0.149 4.619 4.470 -0.001 0.000 0.310 116 S C 0.409 174.891 174.600 -0.197 0.000 1.201 116 S CA -0.563 57.576 58.200 -0.101 0.000 1.179 116 S CB -0.577 62.608 63.200 -0.025 0.000 1.104 116 S HN 0.127 nan 8.310 nan 0.000 0.527 117 V N 4.701 124.433 119.914 -0.303 0.000 2.649 117 V HA 0.474 4.593 4.120 -0.001 0.000 0.292 117 V C -0.053 175.739 176.094 -0.504 0.000 1.055 117 V CA -0.219 61.927 62.300 -0.256 0.000 1.023 117 V CB 0.157 31.860 31.823 -0.199 0.000 0.992 117 V HN 0.825 nan 8.190 nan 0.000 0.480 118 F N 3.448 123.361 119.950 -0.061 0.000 2.782 118 F HA 0.782 5.309 4.527 -0.001 0.000 0.366 118 F C -0.081 175.613 175.800 -0.176 0.000 1.171 118 F CA -0.866 57.042 58.000 -0.153 0.000 1.064 118 F CB 1.684 40.579 39.000 -0.174 0.000 1.449 118 F HN 0.300 nan 8.300 nan 0.000 0.520 119 I N 0.520 120.986 120.570 -0.173 0.000 2.739 119 I HA 0.320 4.490 4.170 -0.001 0.000 0.287 119 I C -2.195 173.669 176.117 -0.422 0.000 1.558 119 I CA -0.254 60.979 61.300 -0.112 0.000 1.050 119 I CB 1.213 39.250 38.000 0.061 0.000 1.432 119 I HN 0.406 nan 8.210 nan 0.000 0.432 120 F N 7.712 127.659 119.950 -0.005 0.000 2.467 120 F HA 0.623 5.149 4.527 -0.001 0.000 0.336 120 F C -2.266 173.355 175.800 -0.297 0.000 1.123 120 F CA -2.037 55.882 58.000 -0.136 0.000 0.964 120 F CB 1.399 40.358 39.000 -0.068 0.000 1.136 120 F HN 0.199 nan 8.300 nan 0.000 0.447 121 P HA 0.212 nan 4.420 nan 0.000 0.274 121 P C -2.583 174.615 177.300 -0.171 0.000 1.237 121 P CA -1.314 61.464 63.100 -0.536 0.000 0.793 121 P CB 0.024 31.372 31.700 -0.586 0.000 0.977 122 P HA 0.041 nan 4.420 nan 0.000 0.267 122 P C -0.158 177.095 177.300 -0.079 0.000 1.205 122 P CA 0.145 63.148 63.100 -0.162 0.000 0.765 122 P CB 0.054 31.551 31.700 -0.338 0.000 0.828 123 S N 1.593 117.253 115.700 -0.066 0.000 2.576 123 S HA 0.089 4.559 4.470 -0.001 0.000 0.276 123 S C 0.817 175.403 174.600 -0.022 0.000 1.339 123 S CA -0.436 57.743 58.200 -0.034 0.000 1.039 123 S CB 0.622 63.800 63.200 -0.037 0.000 0.902 123 S HN 0.323 nan 8.310 nan 0.000 0.516 124 D N 1.220 121.621 120.400 0.001 0.000 2.149 124 D HA -0.154 4.486 4.640 -0.001 0.000 0.198 124 D C 1.670 177.969 176.300 -0.001 0.000 0.990 124 D CA 1.549 55.556 54.000 0.012 0.000 0.839 124 D CB -0.328 40.485 40.800 0.022 0.000 0.948 124 D HN 0.909 nan 8.370 nan 0.000 0.460 125 E N 0.339 120.533 120.200 -0.010 0.000 2.209 125 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 125 E C 1.944 178.530 176.600 -0.023 0.000 0.993 125 E CA 0.898 57.290 56.400 -0.014 0.000 0.819 125 E CB 0.107 29.796 29.700 -0.018 0.000 0.745 125 E HN 0.313 nan 8.360 nan 0.000 0.477 126 Q N 0.085 119.864 119.800 -0.035 0.000 2.089 126 Q HA -0.074 4.265 4.340 -0.001 0.000 0.195 126 Q C 2.361 178.335 176.000 -0.044 0.000 0.963 126 Q CA 0.561 56.335 55.803 -0.049 0.000 0.834 126 Q CB 0.037 28.731 28.738 -0.074 0.000 0.906 126 Q HN 0.337 nan 8.270 nan 0.000 0.452 127 L N 0.859 122.059 121.223 -0.038 0.000 2.127 127 L HA -0.219 4.121 4.340 -0.001 0.000 0.211 127 L C 2.405 179.275 176.870 0.000 0.000 1.089 127 L CA 1.332 56.162 54.840 -0.017 0.000 0.757 127 L CB -0.327 41.742 42.059 0.018 0.000 0.899 127 L HN 0.177 nan 8.230 nan 0.000 0.434 128 K N -0.162 120.238 120.400 -0.000 0.000 2.147 128 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 128 K C 0.907 177.507 176.600 -0.001 0.000 1.049 128 K CA 1.342 57.632 56.287 0.004 0.000 0.936 128 K CB -0.054 32.448 32.500 0.003 0.000 0.722 128 K HN 0.345 nan 8.250 nan 0.000 0.446 129 S N -0.414 115.281 115.700 -0.009 0.000 2.150 129 S HA 0.544 5.014 4.470 -0.001 0.000 0.171 129 S C 0.405 174.996 174.600 -0.015 0.000 1.620 129 S CA -0.349 57.845 58.200 -0.011 0.000 1.190 129 S CB 1.017 64.209 63.200 -0.014 0.000 1.102 129 S HN 0.481 nan 8.310 nan 0.000 0.464 130 G N 2.611 111.405 108.800 -0.010 0.000 2.947 130 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.251 130 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.251 130 G C 0.227 175.117 174.900 -0.017 0.000 1.481 130 G CA 0.139 45.233 45.100 -0.011 0.000 1.006 130 G HN 1.596 nan 8.290 nan 0.000 0.561 131 T N -1.080 113.454 114.554 -0.034 0.000 2.880 131 T HA 0.874 5.224 4.350 -0.001 0.000 0.279 131 T C 0.136 174.776 174.700 -0.101 0.000 0.990 131 T CA 0.731 62.799 62.100 -0.053 0.000 0.938 131 T CB 1.771 70.607 68.868 -0.053 0.000 1.206 131 T HN 2.305 nan 8.240 nan 0.000 0.573 132 A N 0.438 123.160 122.820 -0.163 0.000 2.393 132 A HA 0.699 5.018 4.320 -0.001 0.000 0.306 132 A C -0.413 176.992 177.584 -0.299 0.000 1.050 132 A CA -0.848 51.015 52.037 -0.291 0.000 0.724 132 A CB 1.582 20.252 19.000 -0.550 0.000 1.248 132 A HN 0.750 nan 8.150 nan 0.000 0.424 133 S N 0.690 116.228 115.700 -0.270 0.000 2.478 133 S HA 0.537 5.006 4.470 -0.001 0.000 0.312 133 S C -0.611 173.855 174.600 -0.224 0.000 1.094 133 S CA -0.485 57.580 58.200 -0.226 0.000 1.081 133 S CB 1.485 64.598 63.200 -0.145 0.000 1.007 133 S HN 0.647 nan 8.310 nan 0.000 0.475 134 V N 4.294 124.057 119.914 -0.252 0.000 2.311 134 V HA 0.323 4.442 4.120 -0.001 0.000 0.275 134 V C 0.144 176.271 176.094 0.054 0.000 1.022 134 V CA -0.634 61.586 62.300 -0.132 0.000 0.830 134 V CB 0.837 32.536 31.823 -0.207 0.000 1.012 134 V HN 0.696 nan 8.190 nan 0.000 0.452 135 V N 3.271 123.312 119.914 0.212 0.000 2.953 135 V HA 0.393 4.513 4.120 -0.001 0.000 0.304 135 V C 0.255 176.682 176.094 0.555 0.000 1.073 135 V CA -0.408 62.093 62.300 0.336 0.000 1.064 135 V CB 1.695 33.637 31.823 0.198 0.000 1.047 135 V HN 0.962 nan 8.190 nan 0.000 0.478 136 c N 5.241 124.134 118.600 0.488 0.000 2.892 136 c HA 0.551 5.120 4.570 -0.001 0.000 0.360 136 c C -0.837 173.405 174.090 0.254 0.000 1.054 136 c CA -0.669 55.857 56.329 0.329 0.000 1.326 136 c CB -0.090 42.474 42.510 0.090 0.000 1.806 136 c HN 0.832 nan 8.230 nan 0.000 0.490 137 L N 5.927 127.344 121.223 0.325 0.000 2.350 137 L HA 0.777 5.117 4.340 -0.001 0.000 0.275 137 L C -0.973 176.046 176.870 0.248 0.000 1.099 137 L CA 0.144 55.168 54.840 0.307 0.000 0.808 137 L CB 1.181 43.484 42.059 0.406 0.000 1.149 137 L HN 0.600 nan 8.230 nan 0.000 0.442 138 L N 5.263 126.601 121.223 0.193 0.000 2.417 138 L HA 0.462 4.802 4.340 -0.001 0.000 0.259 138 L C -0.450 176.597 176.870 0.295 0.000 1.023 138 L CA -0.145 54.763 54.840 0.114 0.000 0.901 138 L CB 0.710 42.672 42.059 -0.161 0.000 1.227 138 L HN 0.612 nan 8.230 nan 0.000 0.454 139 N N 2.134 121.030 118.700 0.326 0.000 2.518 139 N HA 0.300 5.039 4.740 -0.001 0.000 0.283 139 N C -0.445 175.258 175.510 0.322 0.000 1.119 139 N CA -0.055 53.188 53.050 0.322 0.000 0.983 139 N CB 0.585 39.246 38.487 0.291 0.000 1.139 139 N HN 0.357 nan 8.380 nan 0.000 0.465 140 N N 1.327 120.175 118.700 0.246 0.000 2.473 140 N HA -0.219 4.521 4.740 -0.001 0.000 0.298 140 N C -1.461 174.204 175.510 0.259 0.000 1.390 140 N CA 1.151 54.295 53.050 0.157 0.000 0.659 140 N CB -1.201 37.355 38.487 0.115 0.000 0.968 140 N HN 0.522 nan 8.380 nan 0.000 0.508 141 F N -0.256 119.758 119.950 0.107 0.000 2.745 141 F HA 0.827 5.353 4.527 -0.001 0.000 0.316 141 F C -1.224 174.771 175.800 0.325 0.000 1.155 141 F CA -1.289 56.770 58.000 0.098 0.000 0.937 141 F CB 1.448 40.349 39.000 -0.165 0.000 1.361 141 F HN 0.169 nan 8.300 nan 0.000 0.472 142 Y N 0.726 121.295 120.300 0.449 0.000 2.457 142 Y HA 0.533 5.083 4.550 -0.001 0.000 0.322 142 Y C -3.153 173.048 175.900 0.500 0.000 1.218 142 Y CA -1.742 56.606 58.100 0.413 0.000 1.116 142 Y CB 2.278 40.862 38.460 0.206 0.000 1.335 142 Y HN 0.471 nan 8.280 nan 0.000 0.452 143 P HA 0.260 nan 4.420 nan 0.000 0.293 143 P C 0.147 177.416 177.300 -0.052 0.000 1.298 143 P CA -0.159 62.489 63.100 -0.753 0.000 0.757 143 P CB 0.683 32.012 31.700 -0.618 0.000 1.262 144 R N -0.390 119.912 120.500 -0.331 0.000 2.189 144 R HA -0.062 4.277 4.340 -0.001 0.000 0.218 144 R C -0.084 176.230 176.300 0.023 0.000 1.074 144 R CA 0.846 56.714 56.100 -0.387 0.000 0.991 144 R CB -0.297 29.384 30.300 -1.031 0.000 0.883 144 R HN 0.432 nan 8.270 nan 0.000 0.457 145 E N 0.447 120.632 120.200 -0.024 0.000 2.480 145 E HA 0.167 4.516 4.350 -0.001 0.000 0.258 145 E C -1.067 175.598 176.600 0.109 0.000 0.984 145 E CA 0.665 57.066 56.400 0.003 0.000 0.930 145 E CB 1.281 30.942 29.700 -0.065 0.000 0.936 145 E HN 0.369 nan 8.360 nan 0.000 0.466 146 A N 3.763 126.615 122.820 0.054 0.000 2.555 146 A HA 0.446 4.765 4.320 -0.001 0.000 0.297 146 A C -1.075 176.494 177.584 -0.025 0.000 1.060 146 A CA -0.862 51.186 52.037 0.018 0.000 0.710 146 A CB 1.240 20.165 19.000 -0.125 0.000 1.282 146 A HN 0.417 nan 8.150 nan 0.000 0.399 147 K N 2.705 123.084 120.400 -0.036 0.000 2.414 147 K HA 0.542 4.861 4.320 -0.001 0.000 0.251 147 K C -1.300 175.261 176.600 -0.064 0.000 1.037 147 K CA -0.279 55.987 56.287 -0.035 0.000 0.980 147 K CB 0.850 33.335 32.500 -0.025 0.000 1.280 147 K HN 0.462 nan 8.250 nan 0.000 0.451 148 V N 5.202 125.075 119.914 -0.069 0.000 2.348 148 V HA 0.177 4.296 4.120 -0.001 0.000 0.270 148 V C -0.295 175.746 176.094 -0.088 0.000 1.037 148 V CA -0.429 61.797 62.300 -0.123 0.000 0.872 148 V CB 1.106 32.846 31.823 -0.139 0.000 1.002 148 V HN 0.720 nan 8.190 nan 0.000 0.464 149 Q N 3.972 123.702 119.800 -0.115 0.000 2.341 149 Q HA 0.342 4.681 4.340 -0.001 0.000 0.268 149 Q C -1.175 174.791 176.000 -0.057 0.000 1.013 149 Q CA -0.473 55.313 55.803 -0.029 0.000 0.798 149 Q CB 2.025 30.760 28.738 -0.005 0.000 1.253 149 Q HN 0.713 nan 8.270 nan 0.000 0.457 150 W N 2.751 124.074 121.300 0.038 0.000 2.216 150 W HA 0.201 4.861 4.660 -0.001 0.000 0.326 150 W C 0.177 176.716 176.519 0.035 0.000 1.319 150 W CA 0.018 57.397 57.345 0.057 0.000 1.213 150 W CB 0.718 30.227 29.460 0.080 0.000 1.171 150 W HN 0.232 nan 8.180 nan 0.000 0.557 151 K N 2.837 123.403 120.400 0.277 0.000 2.545 151 K HA 0.437 4.757 4.320 -0.001 0.000 0.252 151 K C -1.382 175.275 176.600 0.094 0.000 0.948 151 K CA -0.851 55.512 56.287 0.127 0.000 0.827 151 K CB 1.950 34.470 32.500 0.033 0.000 1.128 151 K HN 0.103 nan 8.250 nan 0.000 0.429 152 V N 3.522 123.427 119.914 -0.014 0.000 2.311 152 V HA 0.096 4.216 4.120 -0.001 0.000 0.275 152 V C -0.403 175.464 176.094 -0.378 0.000 1.022 152 V CA -0.561 61.590 62.300 -0.249 0.000 0.830 152 V CB 0.812 32.482 31.823 -0.256 0.000 1.012 152 V HN 0.845 nan 8.190 nan 0.000 0.452 153 D N 4.351 124.543 120.400 -0.347 0.000 2.723 153 D HA -0.191 4.448 4.640 -0.001 0.000 0.236 153 D C 0.677 176.884 176.300 -0.155 0.000 1.138 153 D CA 1.063 54.918 54.000 -0.241 0.000 0.676 153 D CB -1.209 39.448 40.800 -0.237 0.000 1.069 153 D HN 0.834 nan 8.370 nan 0.000 0.430 154 N N -2.605 116.025 118.700 -0.117 0.000 2.708 154 N HA -0.226 4.513 4.740 -0.001 0.000 0.251 154 N C -0.098 175.374 175.510 -0.063 0.000 1.123 154 N CA 1.260 54.268 53.050 -0.070 0.000 0.739 154 N CB -1.247 37.207 38.487 -0.056 0.000 1.113 154 N HN 0.631 nan 8.380 nan 0.000 0.561 155 A N 0.322 123.087 122.820 -0.091 0.000 2.736 155 A HA 0.503 4.822 4.320 -0.001 0.000 0.335 155 A C 0.358 177.928 177.584 -0.023 0.000 1.446 155 A CA -0.577 51.418 52.037 -0.070 0.000 1.028 155 A CB 0.071 18.995 19.000 -0.127 0.000 1.154 155 A HN 0.300 nan 8.150 nan 0.000 0.507 156 L N 2.324 123.549 121.223 0.003 0.000 2.771 156 L HA -0.060 4.280 4.340 -0.001 0.000 0.278 156 L C 0.434 177.338 176.870 0.056 0.000 1.175 156 L CA 0.984 55.847 54.840 0.038 0.000 0.973 156 L CB -0.245 41.832 42.059 0.029 0.000 1.286 156 L HN 0.646 nan 8.230 nan 0.000 0.481 157 Q N 3.466 123.327 119.800 0.102 0.000 2.382 157 Q HA 0.582 4.922 4.340 -0.001 0.000 0.229 157 Q C -0.232 175.830 176.000 0.104 0.000 1.006 157 Q CA 0.068 55.933 55.803 0.103 0.000 0.916 157 Q CB 1.436 30.259 28.738 0.142 0.000 1.235 157 Q HN 0.787 nan 8.270 nan 0.000 0.512 158 S N -2.008 113.739 115.700 0.078 0.000 2.511 158 S HA 0.565 5.034 4.470 -0.001 0.000 0.283 158 S C 0.206 174.837 174.600 0.052 0.000 1.078 158 S CA -0.117 58.126 58.200 0.072 0.000 0.994 158 S CB 0.828 64.065 63.200 0.061 0.000 1.171 158 S HN 0.916 nan 8.310 nan 0.000 0.444 159 G N 3.883 112.713 108.800 0.050 0.000 2.796 159 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.198 159 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.198 159 G C 0.482 175.394 174.900 0.020 0.000 1.062 159 G CA 0.282 45.403 45.100 0.035 0.000 0.752 159 G HN 1.207 nan 8.290 nan 0.000 0.487 160 N N 1.122 119.824 118.700 0.004 0.000 2.336 160 N HA 0.374 5.113 4.740 -0.001 0.000 0.189 160 N C 0.669 176.136 175.510 -0.071 0.000 1.113 160 N CA 0.864 53.895 53.050 -0.033 0.000 0.858 160 N CB 0.527 38.985 38.487 -0.048 0.000 0.970 160 N HN 0.519 nan 8.380 nan 0.000 0.471 161 S N -0.008 115.679 115.700 -0.021 0.000 2.632 161 S HA 0.362 4.831 4.470 -0.001 0.000 0.271 161 S C -0.719 173.913 174.600 0.053 0.000 1.260 161 S CA -0.476 57.731 58.200 0.012 0.000 1.010 161 S CB 0.736 64.042 63.200 0.176 0.000 0.965 161 S HN 0.363 nan 8.310 nan 0.000 0.534 162 Q N 1.463 121.317 119.800 0.091 0.000 2.443 162 Q HA 0.231 4.570 4.340 -0.001 0.000 0.241 162 Q C -1.561 174.511 176.000 0.120 0.000 0.880 162 Q CA -0.323 55.531 55.803 0.085 0.000 0.974 162 Q CB 1.154 29.918 28.738 0.043 0.000 1.482 162 Q HN 0.791 nan 8.270 nan 0.000 0.448 163 E N 0.684 120.956 120.200 0.119 0.000 2.267 163 E HA 0.709 5.059 4.350 -0.001 0.000 0.258 163 E C -0.970 175.692 176.600 0.103 0.000 1.074 163 E CA -0.765 55.711 56.400 0.126 0.000 0.915 163 E CB 2.016 31.787 29.700 0.118 0.000 1.186 163 E HN 0.295 nan 8.360 nan 0.000 0.439 164 S N 0.266 116.032 115.700 0.110 0.000 2.582 164 S HA 0.324 4.793 4.470 -0.001 0.000 0.287 164 S C -1.749 172.923 174.600 0.120 0.000 1.146 164 S CA -0.674 57.585 58.200 0.099 0.000 0.941 164 S CB 0.976 64.226 63.200 0.084 0.000 1.115 164 S HN 0.211 nan 8.310 nan 0.000 0.458 165 V N 4.078 124.064 119.914 0.119 0.000 2.604 165 V HA 0.662 4.781 4.120 -0.001 0.000 0.305 165 V C 0.548 176.725 176.094 0.138 0.000 1.043 165 V CA -0.615 61.776 62.300 0.151 0.000 0.888 165 V CB 2.073 33.985 31.823 0.149 0.000 0.995 165 V HN 0.991 nan 8.190 nan 0.000 0.429 166 T N 0.807 115.449 114.554 0.148 0.000 2.909 166 T HA 0.410 4.759 4.350 -0.001 0.000 0.289 166 T C -0.015 174.762 174.700 0.128 0.000 1.005 166 T CA -0.708 61.455 62.100 0.106 0.000 1.084 166 T CB 1.008 69.916 68.868 0.067 0.000 0.975 166 T HN 0.578 nan 8.240 nan 0.000 0.509 167 E N 1.547 121.791 120.200 0.074 0.000 2.467 167 E HA -0.065 4.284 4.350 -0.001 0.000 0.264 167 E C 0.368 176.926 176.600 -0.071 0.000 1.020 167 E CA 0.158 56.589 56.400 0.052 0.000 0.945 167 E CB 0.387 30.096 29.700 0.015 0.000 0.942 167 E HN 0.740 nan 8.360 nan 0.000 0.449 168 Q N 2.577 122.255 119.800 -0.203 0.000 2.275 168 Q HA -0.128 4.211 4.340 -0.001 0.000 0.293 168 Q C -0.365 175.434 176.000 -0.334 0.000 1.129 168 Q CA -0.072 55.352 55.803 -0.632 0.000 0.971 168 Q CB 0.258 28.576 28.738 -0.699 0.000 1.098 168 Q HN 0.265 nan 8.270 nan 0.000 0.386 169 D N 1.979 122.199 120.400 -0.300 0.000 2.629 169 D HA -0.115 4.524 4.640 -0.001 0.000 0.228 169 D C 0.930 177.138 176.300 -0.154 0.000 1.127 169 D CA 0.829 54.724 54.000 -0.175 0.000 0.855 169 D CB 0.930 41.643 40.800 -0.145 0.000 1.180 169 D HN 0.629 nan 8.370 nan 0.000 0.484 170 S N 3.664 119.301 115.700 -0.106 0.000 2.368 170 S HA -0.200 4.269 4.470 -0.001 0.000 0.224 170 S C 1.742 176.292 174.600 -0.084 0.000 1.029 170 S CA 1.162 59.309 58.200 -0.088 0.000 0.988 170 S CB -0.099 63.063 63.200 -0.064 0.000 0.838 170 S HN 0.584 nan 8.310 nan 0.000 0.462 171 K N 1.768 122.122 120.400 -0.075 0.000 1.991 171 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 171 K C 1.650 178.204 176.600 -0.077 0.000 1.038 171 K CA 1.629 57.877 56.287 -0.065 0.000 0.943 171 K CB -0.305 32.165 32.500 -0.050 0.000 0.736 171 K HN 0.525 nan 8.250 nan 0.000 0.440 172 D N -0.487 119.863 120.400 -0.082 0.000 2.355 172 D HA -0.001 4.639 4.640 -0.001 0.000 0.218 172 D C -0.276 175.948 176.300 -0.126 0.000 1.004 172 D CA 0.260 54.208 54.000 -0.088 0.000 0.880 172 D CB 0.200 40.962 40.800 -0.065 0.000 0.911 172 D HN 0.089 nan 8.370 nan 0.000 0.528 173 S N -0.565 115.043 115.700 -0.153 0.000 3.628 173 S HA -0.140 4.329 4.470 -0.001 0.000 0.373 173 S C 0.084 174.546 174.600 -0.229 0.000 0.968 173 S CA 0.903 58.981 58.200 -0.203 0.000 1.215 173 S CB -2.344 60.746 63.200 -0.183 0.000 0.912 173 S HN 0.837 nan 8.310 nan 0.000 0.495 174 T N -1.304 113.094 114.554 -0.261 0.000 2.893 174 T HA 0.761 5.110 4.350 -0.001 0.000 0.291 174 T C -0.461 173.978 174.700 -0.435 0.000 1.028 174 T CA -0.806 61.147 62.100 -0.245 0.000 0.995 174 T CB 1.282 70.088 68.868 -0.105 0.000 1.051 174 T HN 0.142 nan 8.240 nan 0.000 0.470 175 Y N 0.352 120.374 120.300 -0.462 0.000 2.458 175 Y HA 0.656 5.205 4.550 -0.001 0.000 0.322 175 Y C 0.809 176.369 175.900 -0.567 0.000 1.259 175 Y CA -0.734 57.022 58.100 -0.573 0.000 1.302 175 Y CB 1.828 39.833 38.460 -0.760 0.000 1.314 175 Y HN 0.717 nan 8.280 nan 0.000 0.509 176 S N 1.820 117.540 115.700 0.033 0.000 2.614 176 S HA 0.506 4.976 4.470 -0.001 0.000 0.288 176 S C -1.523 173.308 174.600 0.384 0.000 1.137 176 S CA -0.700 57.673 58.200 0.288 0.000 0.992 176 S CB 1.118 64.418 63.200 0.167 0.000 1.026 176 S HN 0.549 nan 8.310 nan 0.000 0.486 177 L N 3.449 124.978 121.223 0.509 0.000 2.346 177 L HA 0.825 5.164 4.340 -0.001 0.000 0.274 177 L C -0.622 176.367 176.870 0.199 0.000 1.007 177 L CA -0.248 54.779 54.840 0.312 0.000 0.818 177 L CB 1.686 43.902 42.059 0.262 0.000 1.284 177 L HN 0.749 nan 8.230 nan 0.000 0.424 178 S N 1.811 117.610 115.700 0.166 0.000 2.594 178 S HA 0.503 4.973 4.470 -0.001 0.000 0.296 178 S C -0.738 173.968 174.600 0.178 0.000 1.124 178 S CA -0.615 57.682 58.200 0.162 0.000 1.011 178 S CB 1.705 64.984 63.200 0.132 0.000 1.016 178 S HN 0.559 nan 8.310 nan 0.000 0.485 179 S N 2.671 118.516 115.700 0.241 0.000 2.594 179 S HA 0.520 4.989 4.470 -0.001 0.000 0.322 179 S C -0.558 174.324 174.600 0.468 0.000 1.085 179 S CA -0.421 57.991 58.200 0.353 0.000 1.116 179 S CB 0.287 63.730 63.200 0.405 0.000 0.979 179 S HN 0.776 nan 8.310 nan 0.000 0.465 180 T N 6.232 120.933 114.554 0.246 0.000 2.727 180 T HA 0.273 4.622 4.350 -0.001 0.000 0.298 180 T C -0.321 174.315 174.700 -0.107 0.000 0.942 180 T CA -0.392 61.766 62.100 0.096 0.000 0.997 180 T CB 0.507 69.394 68.868 0.033 0.000 0.917 180 T HN 0.541 nan 8.240 nan 0.000 0.487 181 L N 5.268 126.232 121.223 -0.432 0.000 2.282 181 L HA 0.353 4.692 4.340 -0.001 0.000 0.287 181 L C -0.280 176.335 176.870 -0.424 0.000 1.075 181 L CA -0.050 54.349 54.840 -0.735 0.000 0.839 181 L CB 0.113 41.136 42.059 -1.727 0.000 1.219 181 L HN 0.564 nan 8.230 nan 0.000 0.434 182 T N 6.747 121.147 114.554 -0.258 0.000 2.744 182 T HA 0.570 4.920 4.350 -0.001 0.000 0.291 182 T C 0.273 174.891 174.700 -0.135 0.000 0.957 182 T CA -0.191 61.803 62.100 -0.177 0.000 1.002 182 T CB 1.249 70.050 68.868 -0.113 0.000 0.919 182 T HN 0.478 nan 8.240 nan 0.000 0.468 183 L N 1.843 122.989 121.223 -0.129 0.000 2.230 183 L HA 0.692 5.031 4.340 -0.001 0.000 0.255 183 L C 0.346 177.193 176.870 -0.038 0.000 1.039 183 L CA -1.168 53.643 54.840 -0.048 0.000 0.846 183 L CB 2.109 44.183 42.059 0.025 0.000 1.419 183 L HN 0.634 nan 8.230 nan 0.000 0.435 184 S N -1.347 114.365 115.700 0.021 0.000 2.608 184 S HA 0.292 4.761 4.470 -0.001 0.000 0.291 184 S C 0.438 175.086 174.600 0.079 0.000 1.146 184 S CA -0.735 57.480 58.200 0.026 0.000 1.043 184 S CB 1.907 65.125 63.200 0.029 0.000 1.037 184 S HN 0.678 nan 8.310 nan 0.000 0.520 185 K N 0.996 121.435 120.400 0.066 0.000 2.209 185 K HA -0.031 4.289 4.320 -0.001 0.000 0.204 185 K C 1.470 178.140 176.600 0.117 0.000 1.048 185 K CA 1.125 57.484 56.287 0.119 0.000 0.940 185 K CB -0.594 31.953 32.500 0.078 0.000 0.729 185 K HN 0.816 nan 8.250 nan 0.000 0.451 186 A N 0.611 123.478 122.820 0.078 0.000 2.268 186 A HA -0.014 4.305 4.320 -0.001 0.000 0.221 186 A C 0.673 178.298 177.584 0.069 0.000 1.287 186 A CA 0.914 52.987 52.037 0.060 0.000 0.902 186 A CB -0.085 18.939 19.000 0.040 0.000 0.877 186 A HN 0.484 nan 8.150 nan 0.000 0.487 187 D N -3.732 116.733 120.400 0.109 0.000 2.107 187 D HA -0.064 4.575 4.640 -0.001 0.000 0.458 187 D C 0.850 177.270 176.300 0.200 0.000 0.958 187 D CA 0.014 54.088 54.000 0.124 0.000 0.966 187 D CB -0.477 40.396 40.800 0.120 0.000 1.526 187 D HN 0.205 nan 8.370 nan 0.000 0.505 188 Y N 1.764 122.124 120.300 0.100 0.000 2.457 188 Y HA 0.183 4.732 4.550 -0.001 0.000 0.292 188 Y C 1.285 177.291 175.900 0.176 0.000 1.125 188 Y CA 1.290 59.484 58.100 0.156 0.000 1.254 188 Y CB 0.348 38.847 38.460 0.065 0.000 1.012 188 Y HN -0.123 nan 8.280 nan 0.000 0.555 189 E N 0.099 120.311 120.200 0.020 0.000 2.502 189 E HA -0.055 4.294 4.350 -0.001 0.000 0.194 189 E C 1.258 177.781 176.600 -0.127 0.000 1.062 189 E CA 0.245 56.598 56.400 -0.078 0.000 0.867 189 E CB 0.104 29.805 29.700 0.001 0.000 0.888 189 E HN 0.429 nan 8.360 nan 0.000 0.510 190 K N 0.223 120.533 120.400 -0.150 0.000 2.400 190 K HA 0.078 4.397 4.320 -0.001 0.000 0.194 190 K C 0.793 176.939 176.600 -0.757 0.000 1.033 190 K CA 0.513 56.569 56.287 -0.384 0.000 1.021 190 K CB 0.390 32.668 32.500 -0.370 0.000 0.808 190 K HN 0.269 nan 8.250 nan 0.000 0.505 191 H N -0.643 118.348 119.070 -0.131 0.000 2.947 191 H HA 0.252 4.808 4.556 -0.001 0.000 0.290 191 H C 0.500 175.671 175.328 -0.261 0.000 1.430 191 H CA -0.477 55.436 56.048 -0.226 0.000 1.189 191 H CB 1.592 31.147 29.762 -0.344 0.000 1.875 191 H HN -0.147 nan 8.280 nan 0.000 0.568 192 K N -0.615 119.658 120.400 -0.212 0.000 2.611 192 K HA 0.218 4.537 4.320 -0.001 0.000 0.209 192 K C -0.600 175.807 176.600 -0.321 0.000 1.658 192 K CA 0.082 56.266 56.287 -0.172 0.000 1.080 192 K CB 0.775 33.221 32.500 -0.090 0.000 1.430 192 K HN 0.061 nan 8.250 nan 0.000 0.596 193 V N 3.416 123.061 119.914 -0.448 0.000 2.339 193 V HA 0.306 4.426 4.120 -0.001 0.000 0.261 193 V C -1.286 174.474 176.094 -0.558 0.000 1.058 193 V CA -0.272 61.789 62.300 -0.398 0.000 0.897 193 V CB -0.611 31.067 31.823 -0.241 0.000 1.052 193 V HN 0.124 nan 8.190 nan 0.000 0.480 194 Y N 3.010 123.109 120.300 -0.335 0.000 2.364 194 Y HA 0.789 5.338 4.550 -0.001 0.000 0.340 194 Y C 0.328 176.246 175.900 0.030 0.000 0.975 194 Y CA -0.468 57.561 58.100 -0.118 0.000 1.089 194 Y CB 2.103 40.507 38.460 -0.094 0.000 1.192 194 Y HN 0.667 nan 8.280 nan 0.000 0.454 195 A N 1.242 124.226 122.820 0.273 0.000 2.606 195 A HA 0.735 5.054 4.320 -0.001 0.000 0.293 195 A C -1.409 176.146 177.584 -0.048 0.000 1.082 195 A CA -0.851 51.254 52.037 0.114 0.000 0.685 195 A CB 0.646 19.657 19.000 0.018 0.000 1.284 195 A HN 0.985 nan 8.150 nan 0.000 0.408 196 c N 0.505 118.918 118.600 -0.312 0.000 2.321 196 c HA 0.755 5.325 4.570 -0.001 0.000 0.323 196 c C -0.073 173.813 174.090 -0.339 0.000 1.191 196 c CA -0.701 55.266 56.329 -0.604 0.000 1.455 196 c CB -0.214 41.580 42.510 -1.192 0.000 2.083 196 c HN 0.925 nan 8.230 nan 0.000 0.442 197 E N 2.441 122.502 120.200 -0.232 0.000 2.238 197 E HA 0.330 4.679 4.350 -0.001 0.000 0.264 197 E C -0.283 176.218 176.600 -0.164 0.000 1.136 197 E CA 0.197 56.506 56.400 -0.152 0.000 0.929 197 E CB 0.382 30.025 29.700 -0.094 0.000 1.010 197 E HN 0.670 nan 8.360 nan 0.000 0.440 198 V N 5.413 125.233 119.914 -0.156 0.000 2.350 198 V HA 0.300 4.419 4.120 -0.001 0.000 0.276 198 V C 0.153 176.186 176.094 -0.101 0.000 1.028 198 V CA -0.490 61.717 62.300 -0.155 0.000 0.860 198 V CB 1.617 33.330 31.823 -0.185 0.000 0.990 198 V HN 0.684 nan 8.190 nan 0.000 0.453 199 T N 4.994 119.502 114.554 -0.076 0.000 2.888 199 T HA 0.636 4.986 4.350 -0.001 0.000 0.284 199 T C -0.638 174.087 174.700 0.042 0.000 1.017 199 T CA -0.334 61.750 62.100 -0.026 0.000 1.022 199 T CB 1.355 70.205 68.868 -0.030 0.000 1.013 199 T HN 0.822 nan 8.240 nan 0.000 0.465 200 H N 0.317 119.339 119.070 -0.080 0.000 2.887 200 H HA 0.187 4.743 4.556 -0.001 0.000 0.290 200 H C 0.110 175.423 175.328 -0.026 0.000 1.429 200 H CA -0.446 55.564 56.048 -0.064 0.000 1.137 200 H CB 1.858 31.569 29.762 -0.084 0.000 1.824 200 H HN 0.655 nan 8.280 nan 0.000 0.520 201 Q N 0.483 119.947 119.800 -0.559 0.000 2.204 201 Q HA 0.087 4.426 4.340 -0.001 0.000 0.198 201 Q C 1.346 177.310 176.000 -0.060 0.000 0.946 201 Q CA 1.173 56.810 55.803 -0.276 0.000 0.859 201 Q CB -0.045 28.503 28.738 -0.316 0.000 0.946 201 Q HN 0.731 nan 8.270 nan 0.000 0.474 202 G N 0.865 109.732 108.800 0.113 0.000 3.061 202 G HA2 0.161 4.120 3.960 -0.001 0.000 0.208 202 G HA3 0.161 4.120 3.960 -0.001 0.000 0.208 202 G C -0.002 174.988 174.900 0.150 0.000 1.175 202 G CA -0.028 45.196 45.100 0.207 0.000 0.812 202 G HN 0.167 nan 8.290 nan 0.000 0.523 203 L N 0.379 121.670 121.223 0.113 0.000 2.381 203 L HA 0.373 4.712 4.340 -0.001 0.000 0.274 203 L C 1.612 178.496 176.870 0.023 0.000 0.988 203 L CA -1.159 53.716 54.840 0.058 0.000 0.824 203 L CB 2.061 44.151 42.059 0.052 0.000 1.263 203 L HN 0.122 nan 8.230 nan 0.000 0.410 204 R N 1.322 121.829 120.500 0.011 0.000 2.075 204 R HA -0.006 4.333 4.340 -0.001 0.000 0.232 204 R C 0.385 176.681 176.300 -0.007 0.000 1.126 204 R CA 0.973 57.073 56.100 0.001 0.000 0.963 204 R CB -0.166 30.134 30.300 -0.001 0.000 0.858 204 R HN 0.592 nan 8.270 nan 0.000 0.435 205 S N 0.635 116.329 115.700 -0.010 0.000 2.536 205 S HA 0.532 5.002 4.470 -0.001 0.000 0.287 205 S C -2.915 171.671 174.600 -0.024 0.000 1.101 205 S CA -1.903 56.286 58.200 -0.017 0.000 0.950 205 S CB 2.443 65.632 63.200 -0.019 0.000 1.056 205 S HN -0.069 nan 8.310 nan 0.000 0.481 206 P HA 0.128 nan 4.420 nan 0.000 0.258 206 P C -0.492 176.777 177.300 -0.052 0.000 1.187 206 P CA -0.110 62.966 63.100 -0.041 0.000 0.767 206 P CB 0.128 31.803 31.700 -0.041 0.000 0.770 207 V N 4.107 123.982 119.914 -0.066 0.000 2.811 207 V HA 0.142 4.262 4.120 -0.001 0.000 0.302 207 V C 1.031 177.070 176.094 -0.091 0.000 1.063 207 V CA 0.581 62.833 62.300 -0.079 0.000 1.088 207 V CB 0.807 32.571 31.823 -0.098 0.000 0.982 207 V HN 0.544 nan 8.190 nan 0.000 0.485 208 T N 2.813 117.318 114.554 -0.081 0.000 3.624 208 T HA 0.172 4.521 4.350 -0.001 0.000 0.244 208 T C -0.000 174.662 174.700 -0.064 0.000 1.063 208 T CA -0.632 61.421 62.100 -0.078 0.000 1.252 208 T CB -0.172 68.661 68.868 -0.059 0.000 1.021 208 T HN 0.554 nan 8.240 nan 0.000 0.590 209 K N 3.600 123.952 120.400 -0.080 0.000 2.405 209 K HA 0.168 4.487 4.320 -0.001 0.000 0.276 209 K C 0.376 176.983 176.600 0.011 0.000 1.099 209 K CA 0.154 56.408 56.287 -0.054 0.000 1.120 209 K CB -0.163 32.280 32.500 -0.094 0.000 0.877 209 K HN 0.513 nan 8.250 nan 0.000 0.472 210 S N 3.329 119.063 115.700 0.057 0.000 2.709 210 S HA 0.850 5.319 4.470 -0.001 0.000 0.302 210 S C -0.730 174.016 174.600 0.244 0.000 1.127 210 S CA -0.984 57.294 58.200 0.130 0.000 0.905 210 S CB 1.006 64.230 63.200 0.040 0.000 1.151 210 S HN 0.556 nan 8.310 nan 0.000 0.510 211 F N -0.871 119.147 119.950 0.114 0.000 2.619 211 F HA 0.752 5.278 4.527 -0.001 0.000 0.308 211 F C -1.774 174.120 175.800 0.158 0.000 1.097 211 F CA -1.047 57.024 58.000 0.118 0.000 0.953 211 F CB 1.021 40.096 39.000 0.124 0.000 1.287 211 F HN 0.444 nan 8.300 nan 0.000 0.446 212 N N 2.645 121.390 118.700 0.075 0.000 2.425 212 N HA 0.292 5.032 4.740 -0.001 0.000 0.268 212 N C -0.850 174.734 175.510 0.122 0.000 0.991 212 N CA -0.703 52.331 53.050 -0.026 0.000 0.931 212 N CB 1.550 40.048 38.487 0.018 0.000 1.130 212 N HN 0.804 nan 8.380 nan 0.000 0.493 213 R N 1.523 122.057 120.500 0.056 0.000 2.585 213 R HA 0.247 4.587 4.340 -0.001 0.000 0.275 213 R C 0.982 177.373 176.300 0.151 0.000 1.018 213 R CA 1.260 57.488 56.100 0.213 0.000 1.072 213 R CB -0.137 30.242 30.300 0.132 0.000 0.953 213 R HN 0.742 nan 8.270 nan 0.000 0.419 214 G N 2.807 111.716 108.800 0.181 0.000 4.890 214 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.221 214 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.221 214 G C -0.118 174.850 174.900 0.114 0.000 1.472 214 G CA 0.230 45.403 45.100 0.120 0.000 0.962 214 G HN 0.679 nan 8.290 nan 0.000 0.671 215 E N 2.705 122.966 120.200 0.101 0.000 2.161 215 E HA 0.386 4.735 4.350 -0.001 0.000 0.263 215 E C 0.773 177.443 176.600 0.116 0.000 1.185 215 E CA 0.517 56.970 56.400 0.088 0.000 0.938 215 E CB -0.573 29.167 29.700 0.066 0.000 1.023 215 E HN 0.833 nan 8.360 nan 0.000 0.433 216 C N 0.000 119.362 119.300 0.103 0.000 2.653 216 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 216 C CA 0.000 59.080 59.018 0.103 0.000 1.963 216 C CB 0.000 27.802 27.740 0.103 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568