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 3pk0_1_C DATA FIRST_RESID -3 DATA SEQUENCE GPGSMFDLQG RSVVVTGGTK GIGRGIATVF ARAGANVAVA GRSTADIDAC DATA SEQUENCE VADLDQLGSG KVIGVQTDVS DRAQCDALAG RAVEEFGGID VVCANAGVFP DATA SEQUENCE DAPLATMTPE QLNGIFAVNV NGTFYAVQAC LDALIASGSG RVVLTSSITG DATA SEQUENCE PITGYPGWSH YGATKAAQLG FMRTAAIELA PHKITVNAIM PGNIMTEGLL DATA SEQUENCE ENGEEYIASM ARSIPAGALG TPEDIGHLAA FLATKEAGYI TGQAIAVDGG DATA SEQUENCE QVLPESLDAI AT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.910 174.900 0.017 0.000 0.946 -3 G CA 0.000 45.114 45.100 0.024 0.000 0.502 -2 P HA 0.301 nan 4.420 nan 0.000 0.265 -2 P C 1.178 178.477 177.300 -0.002 0.000 1.187 -2 P CA 1.916 65.019 63.100 0.006 0.000 0.766 -2 P CB 0.935 32.638 31.700 0.004 0.000 0.820 -1 G N 1.141 109.935 108.800 -0.009 0.000 2.184 -1 G HA2 -0.237 3.723 3.960 0.000 0.000 0.264 -1 G HA3 -0.237 3.723 3.960 0.000 0.000 0.264 -1 G C 0.346 175.229 174.900 -0.029 0.000 0.975 -1 G CA 0.217 45.306 45.100 -0.018 0.000 0.642 -1 G HN 0.604 nan 8.290 nan 0.000 0.536 0 S N 0.150 115.835 115.700 -0.025 0.000 2.617 0 S HA 0.695 5.165 4.470 0.000 0.000 0.283 0 S C 0.362 174.916 174.600 -0.076 0.000 1.189 0 S CA -0.407 57.771 58.200 -0.038 0.000 1.036 0 S CB 1.545 64.742 63.200 -0.005 0.000 1.014 0 S HN 0.462 nan 8.310 nan 0.000 0.522 1 M N 2.543 122.047 119.600 -0.159 0.000 2.245 1 M HA 0.189 4.669 4.480 0.000 0.000 0.344 1 M C -0.872 175.281 176.300 -0.245 0.000 1.170 1 M CA 0.379 55.456 55.300 -0.371 0.000 1.135 1 M CB -0.436 31.785 32.600 -0.631 0.000 1.574 1 M HN 0.701 nan 8.290 nan 0.000 0.452 2 F N 1.031 121.012 119.950 0.051 0.000 3.080 2 F HA -0.216 4.311 4.527 0.000 0.000 0.292 2 F C 0.088 175.911 175.800 0.039 0.000 0.891 2 F CA 0.552 58.586 58.000 0.057 0.000 1.086 2 F CB -3.058 36.000 39.000 0.097 0.000 1.095 2 F HN 0.607 nan 8.300 nan 0.000 0.633 3 D N 1.142 121.633 120.400 0.151 0.000 2.450 3 D HA 0.314 4.954 4.640 0.000 0.000 0.247 3 D C 0.779 177.144 176.300 0.109 0.000 1.162 3 D CA 0.400 54.461 54.000 0.101 0.000 0.879 3 D CB 0.556 41.389 40.800 0.055 0.000 1.163 3 D HN 0.402 nan 8.370 nan 0.000 0.472 4 L N 2.629 123.914 121.223 0.105 0.000 3.016 4 L HA 0.176 4.516 4.340 0.000 0.000 0.267 4 L C 0.871 177.788 176.870 0.079 0.000 1.182 4 L CA -0.314 54.595 54.840 0.115 0.000 0.997 4 L CB 0.068 42.231 42.059 0.174 0.000 1.354 4 L HN 0.462 nan 8.230 nan 0.000 0.569 5 Q N 1.077 120.909 119.800 0.053 0.000 2.274 5 Q HA 0.192 4.532 4.340 0.000 0.000 0.280 5 Q C 1.264 177.267 176.000 0.005 0.000 1.047 5 Q CA 1.118 56.937 55.803 0.027 0.000 0.907 5 Q CB 0.623 29.374 28.738 0.021 0.000 1.171 5 Q HN 0.383 nan 8.270 nan 0.000 0.381 6 G N 3.498 112.284 108.800 -0.024 0.000 2.184 6 G HA2 -0.347 3.613 3.960 0.000 0.000 0.264 6 G HA3 -0.347 3.613 3.960 0.000 0.000 0.264 6 G C 0.212 175.072 174.900 -0.066 0.000 0.975 6 G CA 0.468 45.536 45.100 -0.054 0.000 0.642 6 G HN 0.652 nan 8.290 nan 0.000 0.536 7 R N 0.847 121.322 120.500 -0.042 0.000 2.643 7 R HA 0.518 4.858 4.340 0.000 0.000 0.270 7 R C 0.093 176.313 176.300 -0.132 0.000 1.061 7 R CA 0.662 56.733 56.100 -0.049 0.000 1.107 7 R CB 0.395 30.699 30.300 0.007 0.000 0.999 7 R HN 0.150 nan 8.270 nan 0.000 0.460 8 S N 2.260 117.885 115.700 -0.124 0.000 2.456 8 S HA 0.462 4.932 4.470 0.000 0.000 0.316 8 S C -1.156 173.376 174.600 -0.113 0.000 1.089 8 S CA -0.790 57.313 58.200 -0.161 0.000 1.101 8 S CB 1.507 64.712 63.200 0.008 0.000 0.995 8 S HN 0.318 nan 8.310 nan 0.000 0.468 9 V N 3.649 123.463 119.914 -0.167 0.000 2.604 9 V HA 0.544 4.664 4.120 0.000 0.000 0.305 9 V C -0.435 175.624 176.094 -0.058 0.000 1.043 9 V CA -0.777 61.375 62.300 -0.247 0.000 0.888 9 V CB 1.912 33.345 31.823 -0.651 0.000 0.995 9 V HN 0.615 nan 8.190 nan 0.000 0.429 10 V N 4.817 124.696 119.914 -0.057 0.000 2.417 10 V HA 0.506 4.626 4.120 0.000 0.000 0.291 10 V C -0.354 175.720 176.094 -0.033 0.000 1.024 10 V CA -0.520 61.780 62.300 -0.001 0.000 0.861 10 V CB 1.951 33.781 31.823 0.011 0.000 0.985 10 V HN 0.640 nan 8.190 nan 0.000 0.436 11 V N 4.223 124.135 119.914 -0.004 0.000 2.349 11 V HA 0.378 4.498 4.120 0.000 0.000 0.284 11 V C 0.457 176.567 176.094 0.027 0.000 1.014 11 V CA -0.576 61.732 62.300 0.013 0.000 0.826 11 V CB 1.799 33.642 31.823 0.034 0.000 1.009 11 V HN 1.005 nan 8.190 nan 0.000 0.431 12 T N 0.834 115.405 114.554 0.027 0.000 2.913 12 T HA 0.508 4.858 4.350 0.000 0.000 0.297 12 T C 1.110 175.832 174.700 0.036 0.000 1.029 12 T CA 0.388 62.506 62.100 0.030 0.000 1.104 12 T CB 1.329 70.214 68.868 0.029 0.000 0.964 12 T HN 1.879 nan 8.240 nan 0.000 0.532 13 G N 1.313 110.134 108.800 0.035 0.000 2.323 13 G HA2 -0.122 3.838 3.960 0.000 0.000 0.292 13 G HA3 -0.122 3.838 3.960 0.000 0.000 0.292 13 G C 0.731 175.657 174.900 0.043 0.000 1.040 13 G CA 0.029 45.152 45.100 0.039 0.000 0.942 13 G HN 1.480 nan 8.290 nan 0.000 0.506 14 G N -0.960 107.865 108.800 0.040 0.000 3.141 14 G HA2 0.341 4.301 3.960 0.000 0.000 0.218 14 G HA3 0.341 4.301 3.960 0.000 0.000 0.218 14 G C 1.376 176.301 174.900 0.041 0.000 1.170 14 G CA 1.452 46.579 45.100 0.045 0.000 0.769 14 G HN 1.222 nan 8.290 nan 0.000 0.546 15 T N -3.982 110.594 114.554 0.035 0.000 3.037 15 T HA 0.504 4.854 4.350 0.000 0.000 0.251 15 T C 0.903 175.621 174.700 0.029 0.000 1.079 15 T CA 1.115 63.233 62.100 0.030 0.000 1.067 15 T CB 0.178 69.060 68.868 0.024 0.000 0.948 15 T HN 0.492 nan 8.240 nan 0.000 0.496 16 K N -0.088 120.333 120.400 0.034 0.000 2.509 16 K HA 0.782 5.102 4.320 0.000 0.000 0.266 16 K C 0.793 177.419 176.600 0.043 0.000 0.987 16 K CA -0.253 56.055 56.287 0.035 0.000 0.868 16 K CB 0.556 33.077 32.500 0.035 0.000 1.421 16 K HN 0.965 nan 8.250 nan 0.000 0.444 17 G N 0.313 109.138 108.800 0.041 0.000 2.596 17 G HA2 -0.294 3.666 3.960 0.000 0.000 0.295 17 G HA3 -0.294 3.666 3.960 0.000 0.000 0.295 17 G C 1.230 176.149 174.900 0.032 0.000 1.240 17 G CA 0.934 46.060 45.100 0.044 0.000 0.985 17 G HN 1.283 nan 8.290 nan 0.000 0.555 18 I N 1.734 122.325 120.570 0.034 0.000 2.179 18 I HA -0.087 4.083 4.170 0.000 0.000 0.242 18 I C 3.160 179.296 176.117 0.032 0.000 1.088 18 I CA 1.924 63.237 61.300 0.022 0.000 1.357 18 I CB -0.828 37.183 38.000 0.018 0.000 1.051 18 I HN 0.662 nan 8.210 nan 0.000 0.409 19 G N 0.676 109.504 108.800 0.047 0.000 2.476 19 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 19 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 19 G C 1.759 176.689 174.900 0.050 0.000 1.164 19 G CA 1.100 46.232 45.100 0.053 0.000 0.768 19 G HN 0.311 nan 8.290 nan 0.000 0.560 20 R N 0.317 120.841 120.500 0.040 0.000 2.096 20 R HA 0.014 4.354 4.340 0.000 0.000 0.235 20 R C 2.750 179.063 176.300 0.021 0.000 1.127 20 R CA 1.594 57.714 56.100 0.034 0.000 0.968 20 R CB -0.740 29.577 30.300 0.027 0.000 0.861 20 R HN 0.303 nan 8.270 nan 0.000 0.440 21 G N 1.032 109.835 108.800 0.006 0.000 2.440 21 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 21 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 21 G C 1.432 176.307 174.900 -0.042 0.000 1.154 21 G CA 1.085 46.167 45.100 -0.030 0.000 0.767 21 G HN 0.298 nan 8.290 nan 0.000 0.552 22 I N 1.287 121.865 120.570 0.013 0.000 2.202 22 I HA -0.136 4.034 4.170 0.000 0.000 0.242 22 I C 3.309 179.530 176.117 0.174 0.000 1.091 22 I CA 0.974 62.318 61.300 0.074 0.000 1.368 22 I CB -0.265 37.820 38.000 0.143 0.000 1.058 22 I HN 0.237 nan 8.210 nan 0.000 0.410 23 A N 0.332 123.241 122.820 0.148 0.000 1.940 23 A HA -0.217 4.103 4.320 0.000 0.000 0.219 23 A C 2.379 180.037 177.584 0.123 0.000 1.176 23 A CA 2.521 54.653 52.037 0.159 0.000 0.631 23 A CB -1.119 17.936 19.000 0.093 0.000 0.814 23 A HN 0.402 nan 8.150 nan 0.000 0.446 24 T N -0.428 114.156 114.554 0.050 0.000 2.708 24 T HA -0.111 4.239 4.350 0.000 0.000 0.266 24 T C 1.891 176.576 174.700 -0.024 0.000 1.037 24 T CA 1.569 63.675 62.100 0.010 0.000 1.146 24 T CB -0.432 68.425 68.868 -0.017 0.000 0.865 24 T HN 0.162 nan 8.240 nan 0.000 0.435 25 V N 0.760 120.609 119.914 -0.109 0.000 2.295 25 V HA -0.128 3.992 4.120 0.000 0.000 0.246 25 V C 2.143 178.141 176.094 -0.159 0.000 1.049 25 V CA 1.621 63.787 62.300 -0.224 0.000 1.024 25 V CB -0.770 30.779 31.823 -0.456 0.000 0.648 25 V HN 0.371 nan 8.190 nan 0.000 0.447 26 F N 0.739 120.667 119.950 -0.036 0.000 2.171 26 F HA -0.121 4.406 4.527 0.000 0.000 0.300 26 F C 2.407 178.192 175.800 -0.024 0.000 1.090 26 F CA 1.346 59.332 58.000 -0.023 0.000 1.293 26 F CB -0.971 38.015 39.000 -0.024 0.000 1.013 26 F HN 0.090 nan 8.300 nan 0.000 0.486 27 A N 0.082 122.993 122.820 0.151 0.000 1.902 27 A HA -0.182 4.138 4.320 0.000 0.000 0.217 27 A C 2.296 179.910 177.584 0.050 0.000 1.181 27 A CA 1.496 53.580 52.037 0.078 0.000 0.623 27 A CB -0.632 18.403 19.000 0.058 0.000 0.818 27 A HN 0.310 nan 8.150 nan 0.000 0.443 28 R N -0.544 119.977 120.500 0.035 0.000 2.152 28 R HA -0.032 4.308 4.340 0.000 0.000 0.232 28 R C 2.018 178.339 176.300 0.035 0.000 1.117 28 R CA 1.028 57.145 56.100 0.028 0.000 0.981 28 R CB -0.347 29.965 30.300 0.021 0.000 0.870 28 R HN 0.482 nan 8.270 nan 0.000 0.451 29 A N -0.026 122.818 122.820 0.041 0.000 2.238 29 A HA 0.221 4.541 4.320 0.000 0.000 0.208 29 A C 1.368 178.987 177.584 0.059 0.000 1.177 29 A CA 0.727 52.795 52.037 0.052 0.000 0.804 29 A CB -0.074 18.954 19.000 0.046 0.000 0.823 29 A HN 0.442 nan 8.150 nan 0.000 0.482 30 G N -2.027 106.801 108.800 0.046 0.000 2.157 30 G HA2 0.081 4.041 3.960 0.000 0.000 0.248 30 G HA3 0.081 4.041 3.960 0.000 0.000 0.248 30 G C 0.438 175.342 174.900 0.007 0.000 0.979 30 G CA 0.303 45.417 45.100 0.024 0.000 0.650 30 G HN 1.556 nan 8.290 nan 0.000 0.529 31 A N -0.073 122.769 122.820 0.037 0.000 2.351 31 A HA 0.605 4.925 4.320 0.000 0.000 0.257 31 A C 0.533 178.031 177.584 -0.145 0.000 1.087 31 A CA -0.241 51.786 52.037 -0.017 0.000 0.798 31 A CB 0.291 19.349 19.000 0.097 0.000 1.033 31 A HN 0.366 nan 8.150 nan 0.000 0.488 32 N N 0.271 118.768 118.700 -0.339 0.000 2.497 32 N HA 0.386 5.126 4.740 0.000 0.000 0.271 32 N C -0.995 174.173 175.510 -0.570 0.000 1.142 32 N CA 0.069 52.693 53.050 -0.709 0.000 0.965 32 N CB 1.379 38.992 38.487 -1.456 0.000 1.077 32 N HN 0.300 nan 8.380 nan 0.000 0.462 33 V N 0.825 120.573 119.914 -0.277 0.000 2.525 33 V HA 0.550 4.670 4.120 0.000 0.000 0.299 33 V C -0.196 176.074 176.094 0.293 0.000 1.034 33 V CA -1.124 61.186 62.300 0.016 0.000 0.863 33 V CB 1.540 33.380 31.823 0.028 0.000 0.999 33 V HN 0.728 nan 8.190 nan 0.000 0.423 34 A N 4.704 127.725 122.820 0.336 0.000 2.253 34 A HA 0.769 5.089 4.320 0.000 0.000 0.316 34 A C -0.189 177.451 177.584 0.094 0.000 1.327 34 A CA -0.517 51.642 52.037 0.204 0.000 0.917 34 A CB 0.954 20.009 19.000 0.092 0.000 1.162 34 A HN 1.393 nan 8.150 nan 0.000 0.535 35 V N 0.969 120.927 119.914 0.073 0.000 2.439 35 V HA 0.856 4.976 4.120 0.000 0.000 0.282 35 V C 0.260 176.373 176.094 0.032 0.000 1.039 35 V CA -0.262 62.068 62.300 0.049 0.000 0.913 35 V CB 0.781 32.634 31.823 0.050 0.000 0.983 35 V HN 1.304 nan 8.190 nan 0.000 0.460 36 A N 3.593 126.429 122.820 0.027 0.000 2.340 36 A HA 1.065 5.385 4.320 0.000 0.000 0.331 36 A C 0.298 177.895 177.584 0.021 0.000 1.140 36 A CA 0.002 52.050 52.037 0.019 0.000 0.801 36 A CB 1.493 20.503 19.000 0.016 0.000 1.234 36 A HN 2.026 nan 8.150 nan 0.000 0.469 37 G N -0.193 108.616 108.800 0.016 0.000 2.548 37 G HA2 0.464 4.424 3.960 0.000 0.000 0.301 37 G HA3 0.464 4.424 3.960 0.000 0.000 0.301 37 G C -0.160 174.745 174.900 0.010 0.000 1.349 37 G CA -0.639 44.470 45.100 0.015 0.000 0.792 37 G HN 0.557 nan 8.290 nan 0.000 0.481 38 R N -0.723 119.782 120.500 0.007 0.000 2.237 38 R HA 0.225 4.565 4.340 0.000 0.000 0.195 38 R C 0.851 177.152 176.300 0.001 0.000 0.956 38 R CA 0.457 56.559 56.100 0.003 0.000 1.029 38 R CB 0.582 30.882 30.300 -0.001 0.000 0.972 38 R HN 0.318 nan 8.270 nan 0.000 0.493 39 S N 0.774 116.475 115.700 0.002 0.000 2.438 39 S HA 0.104 4.574 4.470 0.000 0.000 0.316 39 S C 1.132 175.733 174.600 0.003 0.000 1.084 39 S CA -0.632 57.568 58.200 0.001 0.000 1.107 39 S CB 1.442 64.641 63.200 -0.000 0.000 0.981 39 S HN 0.310 nan 8.310 nan 0.000 0.466 40 T N 3.211 117.766 114.554 0.002 0.000 2.833 40 T HA -0.057 4.293 4.350 0.000 0.000 0.269 40 T C 1.951 176.654 174.700 0.005 0.000 1.054 40 T CA 1.086 63.187 62.100 0.003 0.000 1.135 40 T CB -0.505 68.364 68.868 0.001 0.000 0.869 40 T HN 0.653 nan 8.240 nan 0.000 0.466 41 A N 2.373 125.196 122.820 0.004 0.000 1.877 41 A HA -0.105 4.215 4.320 0.000 0.000 0.216 41 A C 2.222 179.810 177.584 0.007 0.000 1.186 41 A CA 1.677 53.717 52.037 0.005 0.000 0.620 41 A CB -0.784 18.218 19.000 0.003 0.000 0.822 41 A HN 0.446 nan 8.150 nan 0.000 0.443 42 D N 0.006 120.410 120.400 0.007 0.000 2.144 42 D HA -0.099 4.541 4.640 0.000 0.000 0.199 42 D C 1.879 178.187 176.300 0.014 0.000 0.984 42 D CA 1.074 55.080 54.000 0.010 0.000 0.834 42 D CB -0.323 40.483 40.800 0.010 0.000 0.955 42 D HN 0.527 nan 8.370 nan 0.000 0.465 43 I N 1.224 121.801 120.570 0.013 0.000 2.142 43 I HA -0.250 3.920 4.170 0.000 0.000 0.240 43 I C 1.876 178.003 176.117 0.018 0.000 1.078 43 I CA 1.135 62.444 61.300 0.016 0.000 1.343 43 I CB -0.146 37.862 38.000 0.013 0.000 1.046 43 I HN -0.137 nan 8.210 nan 0.000 0.405 44 D N 1.022 121.430 120.400 0.014 0.000 2.144 44 D HA -0.153 4.487 4.640 0.000 0.000 0.199 44 D C 2.209 178.519 176.300 0.016 0.000 0.984 44 D CA 1.555 55.564 54.000 0.015 0.000 0.834 44 D CB -0.211 40.596 40.800 0.011 0.000 0.955 44 D HN 0.372 nan 8.370 nan 0.000 0.465 45 A N 0.375 123.204 122.820 0.015 0.000 1.873 45 A HA -0.177 4.143 4.320 0.000 0.000 0.215 45 A C 2.505 180.100 177.584 0.019 0.000 1.186 45 A CA 1.473 53.519 52.037 0.015 0.000 0.616 45 A CB -1.155 17.853 19.000 0.013 0.000 0.823 45 A HN 0.419 nan 8.150 nan 0.000 0.442 46 C N -0.904 118.408 119.300 0.021 0.000 2.432 46 C HA -0.075 4.385 4.460 0.000 0.000 0.277 46 C C 2.697 177.705 174.990 0.030 0.000 1.249 46 C CA 1.399 60.432 59.018 0.025 0.000 1.725 46 C CB -1.362 26.394 27.740 0.028 0.000 2.028 46 C HN 0.408 nan 8.230 nan 0.000 0.477 47 V N 1.659 121.591 119.914 0.031 0.000 2.287 47 V HA -0.175 3.945 4.120 0.000 0.000 0.248 47 V C 2.928 179.041 176.094 0.033 0.000 1.053 47 V CA 2.284 64.606 62.300 0.037 0.000 1.027 47 V CB -1.380 30.465 31.823 0.038 0.000 0.646 47 V HN 0.705 nan 8.190 nan 0.000 0.447 48 A N -0.114 122.722 122.820 0.026 0.000 1.917 48 A HA -0.290 4.030 4.320 0.000 0.000 0.219 48 A C 2.009 179.606 177.584 0.023 0.000 1.182 48 A CA 2.272 54.322 52.037 0.023 0.000 0.633 48 A CB -0.632 18.379 19.000 0.018 0.000 0.819 48 A HN 0.570 nan 8.150 nan 0.000 0.448 49 D N -0.517 119.896 120.400 0.022 0.000 2.103 49 D HA -0.062 4.578 4.640 0.000 0.000 0.199 49 D C 1.811 178.125 176.300 0.023 0.000 0.978 49 D CA 0.976 54.988 54.000 0.021 0.000 0.829 49 D CB -0.333 40.479 40.800 0.019 0.000 0.981 49 D HN 0.287 nan 8.370 nan 0.000 0.464 50 L N 0.974 122.214 121.223 0.028 0.000 2.141 50 L HA -0.106 4.235 4.340 0.000 0.000 0.209 50 L C 1.825 178.713 176.870 0.031 0.000 1.094 50 L CA 1.254 56.113 54.840 0.032 0.000 0.763 50 L CB -0.506 41.577 42.059 0.041 0.000 0.908 50 L HN -0.088 nan 8.230 nan 0.000 0.437 51 D N -0.756 119.663 120.400 0.032 0.000 2.263 51 D HA -0.187 4.453 4.640 0.000 0.000 0.208 51 D C 2.025 178.339 176.300 0.024 0.000 0.971 51 D CA 0.916 54.934 54.000 0.030 0.000 0.867 51 D CB 0.167 40.987 40.800 0.034 0.000 0.929 51 D HN 0.419 nan 8.370 nan 0.000 0.492 52 Q N -0.766 119.048 119.800 0.022 0.000 2.432 52 Q HA 0.088 4.428 4.340 0.000 0.000 0.205 52 Q C 1.955 177.966 176.000 0.018 0.000 0.945 52 Q CA 0.196 56.010 55.803 0.018 0.000 0.924 52 Q CB 0.365 29.114 28.738 0.017 0.000 1.016 52 Q HN 0.368 nan 8.270 nan 0.000 0.503 53 L N -0.604 120.631 121.223 0.020 0.000 2.418 53 L HA 0.127 4.467 4.340 0.000 0.000 0.218 53 L C 1.029 177.911 176.870 0.020 0.000 1.125 53 L CA 0.334 55.186 54.840 0.020 0.000 0.835 53 L CB 0.159 42.231 42.059 0.022 0.000 0.953 53 L HN 0.137 nan 8.230 nan 0.000 0.454 54 G N -1.533 107.278 108.800 0.018 0.000 2.548 54 G HA2 0.210 4.170 3.960 0.000 0.000 0.301 54 G HA3 0.210 4.170 3.960 0.000 0.000 0.301 54 G C 0.069 174.974 174.900 0.008 0.000 1.349 54 G CA 0.304 45.413 45.100 0.015 0.000 0.792 54 G HN -0.106 nan 8.290 nan 0.000 0.481 55 S N -1.095 114.607 115.700 0.004 0.000 2.603 55 S HA 0.348 4.819 4.470 0.000 0.000 0.220 55 S C 1.244 175.835 174.600 -0.016 0.000 0.967 55 S CA 0.695 58.894 58.200 -0.002 0.000 0.920 55 S CB -0.013 63.187 63.200 -0.000 0.000 0.773 55 S HN 1.231 nan 8.310 nan 0.000 0.529 56 G N 0.778 109.560 108.800 -0.031 0.000 2.562 56 G HA2 0.526 4.486 3.960 0.000 0.000 0.275 56 G HA3 0.526 4.486 3.960 0.000 0.000 0.275 56 G C -0.382 174.480 174.900 -0.064 0.000 1.196 56 G CA -0.466 44.588 45.100 -0.078 0.000 0.908 56 G HN 0.666 nan 8.290 nan 0.000 0.524 57 K N -0.590 119.748 120.400 -0.104 0.000 2.205 57 K HA 0.653 4.973 4.320 0.000 0.000 0.279 57 K C -0.540 176.085 176.600 0.043 0.000 1.027 57 K CA -0.555 55.740 56.287 0.014 0.000 0.932 57 K CB 1.505 34.085 32.500 0.133 0.000 1.032 57 K HN 0.620 nan 8.250 nan 0.000 0.466 58 V N 3.335 123.317 119.914 0.113 0.000 2.540 58 V HA 0.677 4.797 4.120 0.000 0.000 0.302 58 V C -0.030 176.167 176.094 0.172 0.000 1.035 58 V CA -0.707 61.681 62.300 0.146 0.000 0.873 58 V CB 0.995 32.866 31.823 0.080 0.000 0.992 58 V HN 0.912 nan 8.190 nan 0.000 0.428 59 I N 1.216 121.905 120.570 0.199 0.000 3.042 59 I HA 1.039 5.209 4.170 0.000 0.000 0.310 59 I C 0.021 176.176 176.117 0.063 0.000 1.117 59 I CA -0.807 60.552 61.300 0.098 0.000 1.003 59 I CB 2.613 40.627 38.000 0.023 0.000 1.228 59 I HN 0.652 nan 8.210 nan 0.000 0.443 60 G N 2.586 111.403 108.800 0.028 0.000 2.513 60 G HA2 0.646 4.606 3.960 0.000 0.000 0.317 60 G HA3 0.646 4.606 3.960 0.000 0.000 0.317 60 G C -1.384 173.515 174.900 -0.002 0.000 1.277 60 G CA -0.645 44.466 45.100 0.018 0.000 0.955 60 G HN 0.517 nan 8.290 nan 0.000 0.484 61 V N 1.968 121.879 119.914 -0.004 0.000 2.525 61 V HA 0.332 4.452 4.120 0.000 0.000 0.299 61 V C 0.028 176.119 176.094 -0.005 0.000 1.034 61 V CA -0.842 61.450 62.300 -0.014 0.000 0.863 61 V CB 1.557 33.363 31.823 -0.029 0.000 0.999 61 V HN 0.876 nan 8.190 nan 0.000 0.423 62 Q N 2.734 122.531 119.800 -0.005 0.000 2.286 62 Q HA 0.401 4.741 4.340 0.000 0.000 0.267 62 Q C -0.689 175.311 176.000 -0.001 0.000 1.028 62 Q CA 0.439 56.241 55.803 -0.001 0.000 0.901 62 Q CB 0.693 29.429 28.738 -0.003 0.000 1.183 62 Q HN 0.843 nan 8.270 nan 0.000 0.392 63 T N 3.914 118.471 114.554 0.005 0.000 3.071 63 T HA 0.102 4.452 4.350 0.000 0.000 0.311 63 T C -1.538 173.172 174.700 0.017 0.000 1.042 63 T CA -0.791 61.315 62.100 0.009 0.000 1.028 63 T CB 1.209 70.084 68.868 0.011 0.000 1.068 63 T HN 0.547 nan 8.240 nan 0.000 0.451 64 D N 3.013 123.425 120.400 0.020 0.000 2.411 64 D HA 0.174 4.814 4.640 0.000 0.000 0.225 64 D C 1.603 177.934 176.300 0.052 0.000 1.156 64 D CA -0.773 53.245 54.000 0.030 0.000 0.874 64 D CB 1.008 41.824 40.800 0.026 0.000 1.034 64 D HN 0.358 nan 8.370 nan 0.000 0.502 65 V N 2.227 122.175 119.914 0.057 0.000 2.867 65 V HA -0.149 3.971 4.120 0.000 0.000 0.260 65 V C 1.791 177.976 176.094 0.151 0.000 1.099 65 V CA 1.711 64.064 62.300 0.089 0.000 1.122 65 V CB -1.073 30.787 31.823 0.061 0.000 0.708 65 V HN 0.518 nan 8.190 nan 0.000 0.490 66 S N -0.423 115.349 115.700 0.121 0.000 2.555 66 S HA -0.060 4.410 4.470 0.000 0.000 0.230 66 S C 0.799 175.558 174.600 0.264 0.000 0.978 66 S CA 0.691 58.987 58.200 0.160 0.000 0.934 66 S CB -0.558 62.695 63.200 0.088 0.000 0.766 66 S HN 0.734 nan 8.310 nan 0.000 0.533 67 D N 1.003 121.511 120.400 0.181 0.000 2.414 67 D HA 0.336 4.976 4.640 0.000 0.000 0.232 67 D C 0.943 177.228 176.300 -0.027 0.000 1.070 67 D CA -0.627 53.416 54.000 0.072 0.000 0.839 67 D CB 1.603 42.418 40.800 0.026 0.000 1.079 67 D HN 0.037 nan 8.370 nan 0.000 0.521 68 R N 3.928 124.220 120.500 -0.346 0.000 2.103 68 R HA -0.161 4.179 4.340 0.000 0.000 0.242 68 R C 1.649 177.811 176.300 -0.230 0.000 1.142 68 R CA 2.327 58.081 56.100 -0.576 0.000 0.960 68 R CB -0.630 29.096 30.300 -0.957 0.000 0.858 68 R HN 0.441 nan 8.270 nan 0.000 0.439 69 A N 0.095 122.814 122.820 -0.167 0.000 1.972 69 A HA -0.175 4.145 4.320 0.000 0.000 0.219 69 A C 2.051 179.600 177.584 -0.059 0.000 1.169 69 A CA 1.565 53.544 52.037 -0.098 0.000 0.635 69 A CB -0.428 18.525 19.000 -0.078 0.000 0.810 69 A HN 0.582 nan 8.150 nan 0.000 0.446 70 Q N -1.190 118.585 119.800 -0.041 0.000 2.172 70 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 70 Q C 2.211 178.206 176.000 -0.009 0.000 0.964 70 Q CA 1.320 57.112 55.803 -0.018 0.000 0.855 70 Q CB -0.373 28.364 28.738 -0.002 0.000 0.918 70 Q HN 0.764 nan 8.270 nan 0.000 0.444 71 C N 1.111 120.411 119.300 0.001 0.000 2.446 71 C HA -0.115 4.345 4.460 0.000 0.000 0.277 71 C C 2.078 177.066 174.990 -0.004 0.000 1.275 71 C CA 0.571 59.601 59.018 0.021 0.000 1.727 71 C CB -0.696 27.087 27.740 0.073 0.000 2.010 71 C HN 0.527 nan 8.230 nan 0.000 0.486 72 D N 1.134 121.518 120.400 -0.027 0.000 2.123 72 D HA -0.109 4.531 4.640 0.000 0.000 0.196 72 D C 2.269 178.549 176.300 -0.033 0.000 0.992 72 D CA 1.779 55.760 54.000 -0.032 0.000 0.833 72 D CB -0.525 40.247 40.800 -0.046 0.000 0.954 72 D HN 0.516 nan 8.370 nan 0.000 0.455 73 A N 0.653 123.453 122.820 -0.034 0.000 1.898 73 A HA -0.127 4.193 4.320 0.000 0.000 0.216 73 A C 2.158 179.716 177.584 -0.043 0.000 1.181 73 A CA 1.025 53.040 52.037 -0.037 0.000 0.620 73 A CB -0.669 18.311 19.000 -0.033 0.000 0.819 73 A HN 0.255 nan 8.150 nan 0.000 0.442 74 L N -0.088 121.114 121.223 -0.035 0.000 2.017 74 L HA -0.069 4.272 4.340 0.000 0.000 0.208 74 L C 2.627 179.464 176.870 -0.056 0.000 1.073 74 L CA 2.386 57.202 54.840 -0.041 0.000 0.745 74 L CB -0.898 41.150 42.059 -0.018 0.000 0.894 74 L HN 0.323 nan 8.230 nan 0.000 0.432 75 A N -0.351 122.445 122.820 -0.039 0.000 1.908 75 A HA -0.101 4.219 4.320 0.000 0.000 0.218 75 A C 2.359 179.904 177.584 -0.065 0.000 1.181 75 A CA 1.695 53.707 52.037 -0.042 0.000 0.627 75 A CB -1.709 17.279 19.000 -0.021 0.000 0.818 75 A HN 0.568 nan 8.150 nan 0.000 0.445 76 G N -0.778 107.986 108.800 -0.061 0.000 2.440 76 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 76 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 76 G C 1.713 176.553 174.900 -0.100 0.000 1.154 76 G CA 0.803 45.863 45.100 -0.067 0.000 0.767 76 G HN 0.415 nan 8.290 nan 0.000 0.552 77 R N 0.624 121.053 120.500 -0.118 0.000 2.092 77 R HA 0.046 4.386 4.340 0.000 0.000 0.231 77 R C 2.935 179.064 176.300 -0.286 0.000 1.119 77 R CA 1.255 57.256 56.100 -0.164 0.000 0.970 77 R CB -0.881 29.332 30.300 -0.145 0.000 0.864 77 R HN 0.368 nan 8.270 nan 0.000 0.440 78 A N 0.534 123.169 122.820 -0.308 0.000 1.898 78 A HA -0.070 4.250 4.320 0.000 0.000 0.216 78 A C 2.457 179.808 177.584 -0.387 0.000 1.181 78 A CA 1.181 52.895 52.037 -0.538 0.000 0.620 78 A CB -0.462 18.376 19.000 -0.271 0.000 0.819 78 A HN 0.085 nan 8.150 nan 0.000 0.442 79 V N 0.202 120.014 119.914 -0.170 0.000 2.295 79 V HA -0.220 3.900 4.120 0.000 0.000 0.246 79 V C 3.128 179.171 176.094 -0.085 0.000 1.049 79 V CA 2.653 64.906 62.300 -0.078 0.000 1.024 79 V CB -1.311 30.485 31.823 -0.045 0.000 0.648 79 V HN 0.780 nan 8.190 nan 0.000 0.447 80 E N -0.207 119.923 120.200 -0.116 0.000 2.077 80 E HA -0.283 4.067 4.350 0.000 0.000 0.193 80 E C 2.020 178.565 176.600 -0.092 0.000 0.989 80 E CA 1.597 57.944 56.400 -0.088 0.000 0.800 80 E CB -0.405 29.243 29.700 -0.086 0.000 0.746 80 E HN 0.716 nan 8.360 nan 0.000 0.452 81 E N -1.321 118.760 120.200 -0.199 0.000 2.170 81 E HA 0.039 4.390 4.350 0.000 0.000 0.191 81 E C 1.568 178.224 176.600 0.094 0.000 0.981 81 E CA 0.692 57.006 56.400 -0.145 0.000 0.830 81 E CB 0.065 29.574 29.700 -0.319 0.000 0.775 81 E HN 0.628 nan 8.360 nan 0.000 0.470 82 F N -0.731 119.213 119.950 -0.010 0.000 2.717 82 F HA 0.341 4.868 4.527 0.000 0.000 0.297 82 F C 1.762 177.557 175.800 -0.009 0.000 1.113 82 F CA 0.444 58.438 58.000 -0.010 0.000 1.319 82 F CB 0.124 39.114 39.000 -0.017 0.000 1.097 82 F HN 0.101 nan 8.300 nan 0.000 0.595 83 G N -0.076 108.815 108.800 0.151 0.000 2.175 83 G HA2 0.097 4.057 3.960 0.000 0.000 0.244 83 G HA3 0.097 4.057 3.960 0.000 0.000 0.244 83 G C 0.556 175.500 174.900 0.074 0.000 0.982 83 G CA 0.086 45.237 45.100 0.085 0.000 0.641 83 G HN 0.972 nan 8.290 nan 0.000 0.527 84 G N -1.235 107.629 108.800 0.108 0.000 2.313 84 G HA2 0.575 4.535 3.960 0.000 0.000 0.296 84 G HA3 0.575 4.535 3.960 0.000 0.000 0.296 84 G C -1.668 173.301 174.900 0.114 0.000 1.356 84 G CA -0.286 44.861 45.100 0.078 0.000 0.833 84 G HN 0.921 nan 8.290 nan 0.000 0.552 85 I N 0.703 121.313 120.570 0.067 0.000 2.512 85 I HA 0.342 4.512 4.170 0.000 0.000 0.287 85 I C -0.482 175.648 176.117 0.022 0.000 1.069 85 I CA -0.766 60.571 61.300 0.062 0.000 1.056 85 I CB 2.405 40.429 38.000 0.040 0.000 1.229 85 I HN 0.494 nan 8.210 nan 0.000 0.429 86 D N 4.228 124.628 120.400 0.001 0.000 2.388 86 D HA 0.165 4.805 4.640 0.000 0.000 0.208 86 D C 0.089 176.369 176.300 -0.032 0.000 1.035 86 D CA 0.987 54.979 54.000 -0.014 0.000 0.875 86 D CB 1.550 42.339 40.800 -0.018 0.000 0.984 86 D HN 0.151 nan 8.370 nan 0.000 0.508 87 V N 1.409 121.283 119.914 -0.066 0.000 2.668 87 V HA 0.279 4.399 4.120 0.000 0.000 0.304 87 V C -0.643 175.394 176.094 -0.094 0.000 1.071 87 V CA -0.948 61.294 62.300 -0.096 0.000 0.894 87 V CB 2.996 34.693 31.823 -0.209 0.000 1.008 87 V HN -0.195 nan 8.190 nan 0.000 0.425 88 V N 4.862 124.747 119.914 -0.048 0.000 2.409 88 V HA 0.467 4.587 4.120 0.000 0.000 0.291 88 V C -0.281 175.805 176.094 -0.014 0.000 1.020 88 V CA -0.125 62.158 62.300 -0.029 0.000 0.848 88 V CB 1.285 33.111 31.823 0.005 0.000 0.990 88 V HN 1.065 nan 8.190 nan 0.000 0.430 89 C N 7.301 126.590 119.300 -0.019 0.000 2.146 89 C HA 0.623 5.083 4.460 0.000 0.000 0.338 89 C C 1.075 176.081 174.990 0.027 0.000 1.074 89 C CA -0.699 58.332 59.018 0.022 0.000 1.527 89 C CB -0.396 27.370 27.740 0.044 0.000 1.915 89 C HN 0.981 nan 8.230 nan 0.000 0.453 90 A N 3.267 126.105 122.820 0.031 0.000 2.915 90 A HA 0.178 4.498 4.320 0.000 0.000 0.292 90 A C 1.029 178.628 177.584 0.026 0.000 1.632 90 A CA 0.100 52.151 52.037 0.023 0.000 1.337 90 A CB -0.457 18.551 19.000 0.014 0.000 1.111 90 A HN 0.910 nan 8.150 nan 0.000 0.569 91 N N 1.892 120.612 118.700 0.033 0.000 2.348 91 N HA 0.187 4.927 4.740 0.000 0.000 0.183 91 N C 0.809 176.348 175.510 0.048 0.000 1.094 91 N CA 0.625 53.701 53.050 0.043 0.000 0.885 91 N CB 0.087 38.605 38.487 0.052 0.000 1.065 91 N HN 0.570 nan 8.380 nan 0.000 0.472 92 A N -0.037 122.808 122.820 0.040 0.000 2.565 92 A HA 0.499 4.819 4.320 0.000 0.000 0.237 92 A C 0.553 178.168 177.584 0.052 0.000 1.053 92 A CA 0.748 52.812 52.037 0.044 0.000 0.755 92 A CB -0.508 18.511 19.000 0.031 0.000 0.980 92 A HN 0.430 nan 8.150 nan 0.000 0.506 93 G N 0.050 108.900 108.800 0.083 0.000 2.655 93 G HA2 0.636 4.596 3.960 0.000 0.000 0.296 93 G HA3 0.636 4.596 3.960 0.000 0.000 0.296 93 G C -0.889 174.102 174.900 0.151 0.000 1.485 93 G CA 0.126 45.299 45.100 0.122 0.000 0.869 93 G HN 1.969 nan 8.290 nan 0.000 0.540 94 V N -0.982 119.006 119.914 0.122 0.000 3.046 94 V HA 0.936 5.056 4.120 0.000 0.000 0.316 94 V C -0.315 175.833 176.094 0.090 0.000 1.104 94 V CA -1.228 61.054 62.300 -0.030 0.000 1.006 94 V CB 1.697 33.445 31.823 -0.126 0.000 1.058 94 V HN 1.336 nan 8.190 nan 0.000 0.440 95 F N -0.102 119.804 119.950 -0.073 0.000 2.541 95 F HA 0.661 5.188 4.527 0.000 0.000 0.368 95 F C -2.546 173.303 175.800 0.082 0.000 1.530 95 F CA -1.962 55.920 58.000 -0.195 0.000 1.102 95 F CB -0.193 38.401 39.000 -0.677 0.000 1.382 95 F HN 0.386 nan 8.300 nan 0.000 0.541 96 P HA 0.106 nan 4.420 nan 0.000 0.269 96 P C -0.497 176.793 177.300 -0.017 0.000 1.215 96 P CA 0.147 63.246 63.100 -0.002 0.000 0.780 96 P CB 1.225 32.908 31.700 -0.029 0.000 0.898 97 D N -0.052 120.223 120.400 -0.209 0.000 2.229 97 D HA 0.537 5.177 4.640 0.000 0.000 0.249 97 D C -1.047 175.063 176.300 -0.318 0.000 1.027 97 D CA -1.033 52.590 54.000 -0.629 0.000 0.923 97 D CB 1.540 41.661 40.800 -1.131 0.000 1.174 97 D HN 0.437 nan 8.370 nan 0.000 0.443 98 A N 2.005 124.578 122.820 -0.412 0.000 2.485 98 A HA 0.530 4.850 4.320 0.000 0.000 0.285 98 A C -2.968 174.411 177.584 -0.342 0.000 1.045 98 A CA -1.256 50.568 52.037 -0.355 0.000 0.792 98 A CB 1.257 20.014 19.000 -0.405 0.000 1.307 98 A HN 0.384 nan 8.150 nan 0.000 0.406 99 P HA 0.107 nan 4.420 nan 0.000 0.267 99 P C 1.113 178.335 177.300 -0.131 0.000 1.200 99 P CA -0.349 62.666 63.100 -0.142 0.000 0.772 99 P CB 0.674 32.319 31.700 -0.091 0.000 0.855 100 L N 3.967 125.138 121.223 -0.086 0.000 2.079 100 L HA -0.185 4.155 4.340 0.000 0.000 0.210 100 L C 2.065 178.904 176.870 -0.053 0.000 1.081 100 L CA 2.190 56.990 54.840 -0.065 0.000 0.752 100 L CB -1.542 40.505 42.059 -0.020 0.000 0.896 100 L HN 0.442 nan 8.230 nan 0.000 0.433 101 A N -1.965 120.830 122.820 -0.042 0.000 2.067 101 A HA -0.125 4.195 4.320 0.000 0.000 0.219 101 A C 2.087 179.648 177.584 -0.038 0.000 1.158 101 A CA 1.880 53.898 52.037 -0.032 0.000 0.661 101 A CB -0.805 18.182 19.000 -0.022 0.000 0.801 101 A HN 0.598 nan 8.150 nan 0.000 0.452 102 T N -4.778 109.744 114.554 -0.055 0.000 2.975 102 T HA 0.335 4.685 4.350 0.000 0.000 0.261 102 T C 0.682 175.344 174.700 -0.064 0.000 0.984 102 T CA 0.008 62.076 62.100 -0.053 0.000 0.911 102 T CB -0.444 68.391 68.868 -0.054 0.000 1.127 102 T HN 0.259 nan 8.240 nan 0.000 0.514 103 M N 4.553 124.098 119.600 -0.090 0.000 2.290 103 M HA 0.140 4.620 4.480 0.000 0.000 0.356 103 M C 0.275 176.543 176.300 -0.053 0.000 1.448 103 M CA 0.417 55.653 55.300 -0.107 0.000 0.993 103 M CB 0.451 32.955 32.600 -0.160 0.000 1.934 103 M HN 0.494 nan 8.290 nan 0.000 0.461 104 T N 2.823 117.358 114.554 -0.032 0.000 2.902 104 T HA 0.454 4.804 4.350 0.000 0.000 0.280 104 T C -2.201 172.505 174.700 0.009 0.000 0.992 104 T CA -1.695 60.399 62.100 -0.010 0.000 1.015 104 T CB 0.975 69.840 68.868 -0.006 0.000 1.044 104 T HN 0.465 nan 8.240 nan 0.000 0.520 105 P HA -0.057 nan 4.420 nan 0.000 0.216 105 P C 1.218 178.539 177.300 0.034 0.000 1.150 105 P CA 0.976 64.085 63.100 0.016 0.000 0.837 105 P CB 0.066 31.768 31.700 0.003 0.000 0.786 106 E N -0.433 119.784 120.200 0.029 0.000 2.051 106 E HA -0.194 4.156 4.350 0.000 0.000 0.192 106 E C 2.163 178.801 176.600 0.065 0.000 0.991 106 E CA 1.278 57.700 56.400 0.037 0.000 0.799 106 E CB -0.848 28.865 29.700 0.022 0.000 0.748 106 E HN 0.383 nan 8.360 nan 0.000 0.449 107 Q N -0.347 119.496 119.800 0.072 0.000 2.084 107 Q HA -0.134 4.207 4.340 0.000 0.000 0.202 107 Q C 2.173 178.311 176.000 0.230 0.000 0.978 107 Q CA 1.045 56.924 55.803 0.127 0.000 0.844 107 Q CB -0.183 28.611 28.738 0.093 0.000 0.898 107 Q HN 0.197 nan 8.270 nan 0.000 0.426 108 L N 1.288 122.633 121.223 0.203 0.000 2.005 108 L HA -0.159 4.181 4.340 0.000 0.000 0.207 108 L C 1.687 178.733 176.870 0.293 0.000 1.072 108 L CA 1.779 56.790 54.840 0.285 0.000 0.744 108 L CB -0.650 41.502 42.059 0.155 0.000 0.895 108 L HN 0.167 nan 8.230 nan 0.000 0.433 109 N N -0.061 118.735 118.700 0.160 0.000 2.166 109 N HA -0.131 4.609 4.740 0.000 0.000 0.186 109 N C 1.727 177.330 175.510 0.155 0.000 1.019 109 N CA 1.404 54.536 53.050 0.136 0.000 0.856 109 N CB -0.469 38.055 38.487 0.061 0.000 0.993 109 N HN 0.572 nan 8.380 nan 0.000 0.426 110 G N 1.612 110.487 108.800 0.124 0.000 2.421 110 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 110 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 110 G C 1.591 176.536 174.900 0.076 0.000 1.171 110 G CA 0.213 45.364 45.100 0.087 0.000 0.775 110 G HN 0.293 nan 8.290 nan 0.000 0.543 111 I N -0.932 119.688 120.570 0.085 0.000 2.439 111 I HA 0.003 4.173 4.170 0.000 0.000 0.251 111 I C 2.328 178.398 176.117 -0.078 0.000 1.139 111 I CA 0.727 62.014 61.300 -0.022 0.000 1.438 111 I CB 0.008 37.917 38.000 -0.151 0.000 1.085 111 I HN 0.159 nan 8.210 nan 0.000 0.427 112 F N 0.892 120.846 119.950 0.006 0.000 2.186 112 F HA -0.180 4.347 4.527 0.000 0.000 0.299 112 F C 2.563 178.340 175.800 -0.039 0.000 1.090 112 F CA 1.391 59.384 58.000 -0.013 0.000 1.307 112 F CB -0.654 38.340 39.000 -0.010 0.000 1.019 112 F HN 0.095 nan 8.300 nan 0.000 0.489 113 A N -0.321 122.571 122.820 0.121 0.000 1.908 113 A HA -0.144 4.176 4.320 0.000 0.000 0.218 113 A C 2.316 179.902 177.584 0.004 0.000 1.181 113 A CA 2.119 54.187 52.037 0.050 0.000 0.627 113 A CB -1.143 17.895 19.000 0.062 0.000 0.818 113 A HN 0.178 nan 8.150 nan 0.000 0.445 114 V N 0.379 120.292 119.914 -0.001 0.000 2.273 114 V HA -0.164 3.956 4.120 0.000 0.000 0.242 114 V C 2.194 178.263 176.094 -0.042 0.000 1.035 114 V CA 2.067 64.359 62.300 -0.013 0.000 1.013 114 V CB -0.924 30.895 31.823 -0.007 0.000 0.652 114 V HN 0.523 nan 8.190 nan 0.000 0.452 115 N N -0.186 118.469 118.700 -0.075 0.000 2.250 115 N HA -0.058 4.682 4.740 0.000 0.000 0.181 115 N C 1.485 176.923 175.510 -0.121 0.000 1.017 115 N CA 1.115 54.102 53.050 -0.105 0.000 0.866 115 N CB -0.071 38.310 38.487 -0.177 0.000 0.985 115 N HN 0.344 nan 8.380 nan 0.000 0.429 116 V N 0.778 120.625 119.914 -0.112 0.000 2.602 116 V HA 0.040 4.160 4.120 0.000 0.000 0.235 116 V C 1.561 177.631 176.094 -0.041 0.000 1.087 116 V CA 0.682 62.971 62.300 -0.019 0.000 1.117 116 V CB -0.458 31.433 31.823 0.113 0.000 0.820 116 V HN 0.123 nan 8.190 nan 0.000 0.490 117 N N 1.657 120.253 118.700 -0.173 0.000 2.149 117 N HA -0.137 4.603 4.740 0.000 0.000 0.188 117 N C 1.821 176.984 175.510 -0.579 0.000 1.019 117 N CA 1.723 54.445 53.050 -0.548 0.000 0.857 117 N CB -0.821 37.335 38.487 -0.552 0.000 0.997 117 N HN 0.509 nan 8.380 nan 0.000 0.426 118 G N -0.304 108.362 108.800 -0.224 0.000 2.432 118 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 118 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 118 G C 1.608 176.467 174.900 -0.068 0.000 1.135 118 G CA 1.361 46.416 45.100 -0.074 0.000 0.767 118 G HN 0.280 nan 8.290 nan 0.000 0.550 119 T N 0.744 115.225 114.554 -0.122 0.000 2.701 119 T HA -0.023 4.327 4.350 0.000 0.000 0.263 119 T C 2.031 176.548 174.700 -0.305 0.000 1.040 119 T CA 0.903 62.893 62.100 -0.184 0.000 1.147 119 T CB -0.327 68.400 68.868 -0.235 0.000 0.865 119 T HN 0.233 nan 8.240 nan 0.000 0.426 120 F N 0.395 120.033 119.950 -0.520 0.000 2.069 120 F HA -0.150 4.377 4.527 0.000 0.000 0.298 120 F C 2.300 178.037 175.800 -0.104 0.000 1.113 120 F CA 1.317 59.018 58.000 -0.498 0.000 1.214 120 F CB -0.530 38.184 39.000 -0.476 0.000 0.978 120 F HN 0.166 nan 8.300 nan 0.000 0.474 121 Y N -0.237 120.113 120.300 0.085 0.000 2.242 121 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 121 Y C 2.426 178.342 175.900 0.025 0.000 1.137 121 Y CA 0.286 58.417 58.100 0.051 0.000 1.181 121 Y CB -1.651 36.829 38.460 0.034 0.000 0.989 121 Y HN 0.037 nan 8.280 nan 0.000 0.527 122 A N -0.232 122.682 122.820 0.156 0.000 1.902 122 A HA -0.127 4.193 4.320 0.000 0.000 0.217 122 A C 2.520 180.148 177.584 0.074 0.000 1.181 122 A CA 2.019 54.108 52.037 0.086 0.000 0.623 122 A CB -1.148 17.880 19.000 0.046 0.000 0.818 122 A HN 0.227 nan 8.150 nan 0.000 0.443 123 V N -0.081 119.876 119.914 0.072 0.000 2.307 123 V HA -0.310 3.810 4.120 0.000 0.000 0.245 123 V C 2.655 178.814 176.094 0.109 0.000 1.045 123 V CA 2.246 64.605 62.300 0.098 0.000 1.024 123 V CB -0.975 30.948 31.823 0.167 0.000 0.651 123 V HN 0.640 nan 8.190 nan 0.000 0.449 124 Q N -0.082 119.802 119.800 0.140 0.000 2.084 124 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 124 Q C 2.435 178.481 176.000 0.077 0.000 0.978 124 Q CA 1.797 57.677 55.803 0.129 0.000 0.844 124 Q CB -0.474 28.370 28.738 0.177 0.000 0.898 124 Q HN 0.666 nan 8.270 nan 0.000 0.426 125 A N 0.217 123.080 122.820 0.072 0.000 1.940 125 A HA -0.204 4.117 4.320 0.000 0.000 0.219 125 A C 2.103 179.699 177.584 0.020 0.000 1.176 125 A CA 1.433 53.490 52.037 0.033 0.000 0.631 125 A CB -0.692 18.326 19.000 0.030 0.000 0.814 125 A HN 0.516 nan 8.150 nan 0.000 0.446 126 C N -1.128 118.189 119.300 0.028 0.000 2.697 126 C HA 0.243 4.704 4.460 0.000 0.000 0.267 126 C C 2.245 177.240 174.990 0.008 0.000 1.278 126 C CA 0.272 59.298 59.018 0.015 0.000 1.708 126 C CB -1.286 26.465 27.740 0.018 0.000 1.860 126 C HN 0.648 nan 8.230 nan 0.000 0.589 127 L N 1.834 123.065 121.223 0.013 0.000 2.017 127 L HA -0.096 4.244 4.340 0.000 0.000 0.208 127 L C 2.013 178.856 176.870 -0.045 0.000 1.073 127 L CA 2.134 56.972 54.840 -0.005 0.000 0.745 127 L CB -0.789 41.277 42.059 0.013 0.000 0.894 127 L HN 0.211 nan 8.230 nan 0.000 0.432 128 D N -0.086 120.290 120.400 -0.039 0.000 2.104 128 D HA -0.197 4.443 4.640 0.000 0.000 0.194 128 D C 2.171 178.443 176.300 -0.046 0.000 0.994 128 D CA 1.679 55.646 54.000 -0.055 0.000 0.830 128 D CB -0.240 40.538 40.800 -0.036 0.000 0.959 128 D HN 0.506 nan 8.370 nan 0.000 0.452 129 A N 0.477 123.281 122.820 -0.026 0.000 1.898 129 A HA -0.093 4.228 4.320 0.000 0.000 0.216 129 A C 2.426 180.002 177.584 -0.013 0.000 1.181 129 A CA 0.807 52.836 52.037 -0.013 0.000 0.620 129 A CB -0.772 18.227 19.000 -0.001 0.000 0.819 129 A HN 0.206 nan 8.150 nan 0.000 0.442 130 L N -0.477 120.737 121.223 -0.016 0.000 2.079 130 L HA -0.214 4.126 4.340 0.000 0.000 0.210 130 L C 2.458 179.315 176.870 -0.022 0.000 1.081 130 L CA 1.288 56.121 54.840 -0.012 0.000 0.752 130 L CB -0.558 41.498 42.059 -0.005 0.000 0.896 130 L HN 0.390 nan 8.230 nan 0.000 0.433 131 I N -0.165 120.365 120.570 -0.067 0.000 2.179 131 I HA -0.303 3.867 4.170 0.000 0.000 0.242 131 I C 2.764 178.859 176.117 -0.036 0.000 1.088 131 I CA 1.319 62.558 61.300 -0.102 0.000 1.357 131 I CB -0.468 37.374 38.000 -0.263 0.000 1.051 131 I HN 0.208 nan 8.210 nan 0.000 0.409 132 A N -0.353 122.449 122.820 -0.031 0.000 1.969 132 A HA -0.218 4.102 4.320 0.000 0.000 0.218 132 A C 2.453 180.040 177.584 0.005 0.000 1.169 132 A CA 1.887 53.919 52.037 -0.009 0.000 0.635 132 A CB -0.737 18.258 19.000 -0.008 0.000 0.810 132 A HN 0.411 nan 8.150 nan 0.000 0.445 133 S N -1.156 114.547 115.700 0.006 0.000 2.372 133 S HA -0.012 4.458 4.470 0.000 0.000 0.227 133 S C 1.823 176.434 174.600 0.018 0.000 1.044 133 S CA 2.462 60.669 58.200 0.012 0.000 1.050 133 S CB -0.636 62.570 63.200 0.010 0.000 0.901 133 S HN 1.932 nan 8.310 nan 0.000 0.447 134 G N -0.313 108.501 108.800 0.024 0.000 2.245 134 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 134 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 134 G C 0.539 175.458 174.900 0.031 0.000 0.985 134 G CA 1.007 46.126 45.100 0.032 0.000 0.625 134 G HN 1.711 nan 8.290 nan 0.000 0.536 135 S N -0.398 115.317 115.700 0.024 0.000 2.694 135 S HA 0.632 5.102 4.470 0.000 0.000 0.232 135 S C 0.648 175.257 174.600 0.015 0.000 1.017 135 S CA 0.550 58.763 58.200 0.021 0.000 1.139 135 S CB 0.604 63.815 63.200 0.019 0.000 1.247 135 S HN 1.571 nan 8.310 nan 0.000 0.452 136 G N 1.636 110.447 108.800 0.018 0.000 2.544 136 G HA2 0.544 4.504 3.960 0.000 0.000 0.242 136 G HA3 0.544 4.504 3.960 0.000 0.000 0.242 136 G C -0.305 174.598 174.900 0.004 0.000 1.247 136 G CA -0.524 44.582 45.100 0.010 0.000 0.840 136 G HN 0.411 nan 8.290 nan 0.000 0.578 137 R N 0.233 120.732 120.500 -0.002 0.000 2.564 137 R HA 0.410 4.750 4.340 0.000 0.000 0.284 137 R C -1.538 174.760 176.300 -0.002 0.000 1.031 137 R CA -0.694 55.403 56.100 -0.005 0.000 0.904 137 R CB 2.035 32.334 30.300 -0.002 0.000 1.199 137 R HN 0.325 nan 8.270 nan 0.000 0.443 138 V N 3.005 122.919 119.914 0.001 0.000 2.448 138 V HA 0.478 4.598 4.120 0.000 0.000 0.295 138 V C -0.334 175.771 176.094 0.017 0.000 1.025 138 V CA -0.804 61.504 62.300 0.014 0.000 0.859 138 V CB 2.209 34.042 31.823 0.017 0.000 0.988 138 V HN 0.422 nan 8.190 nan 0.000 0.431 139 V N 6.549 126.483 119.914 0.034 0.000 2.443 139 V HA 0.479 4.599 4.120 0.000 0.000 0.293 139 V C -0.302 175.822 176.094 0.049 0.000 1.021 139 V CA -0.464 61.864 62.300 0.046 0.000 0.848 139 V CB 1.684 33.554 31.823 0.077 0.000 0.998 139 V HN 0.645 nan 8.190 nan 0.000 0.424 140 L N 3.700 124.949 121.223 0.044 0.000 2.307 140 L HA 0.537 4.877 4.340 0.000 0.000 0.282 140 L C 0.392 177.281 176.870 0.032 0.000 1.051 140 L CA -0.325 54.540 54.840 0.043 0.000 0.804 140 L CB 1.632 43.724 42.059 0.055 0.000 1.197 140 L HN 0.516 nan 8.230 nan 0.000 0.431 141 T N 1.428 115.999 114.554 0.028 0.000 2.747 141 T HA 0.187 4.537 4.350 0.000 0.000 0.301 141 T C 0.361 175.062 174.700 0.002 0.000 0.952 141 T CA -0.100 62.013 62.100 0.022 0.000 0.983 141 T CB 1.219 70.107 68.868 0.034 0.000 0.930 141 T HN 0.699 nan 8.240 nan 0.000 0.494 142 S N 2.855 118.548 115.700 -0.012 0.000 2.666 142 S HA 0.804 5.274 4.470 0.000 0.000 0.230 142 S C 0.157 174.727 174.600 -0.050 0.000 1.146 142 S CA -0.436 57.736 58.200 -0.047 0.000 1.162 142 S CB 0.980 64.157 63.200 -0.038 0.000 1.085 142 S HN 0.654 nan 8.310 nan 0.000 0.514 143 S N -1.467 114.196 115.700 -0.063 0.000 2.578 143 S HA 0.296 4.766 4.470 0.000 0.000 0.272 143 S C 0.687 175.269 174.600 -0.031 0.000 1.145 143 S CA -0.133 58.044 58.200 -0.038 0.000 0.835 143 S CB 0.406 63.591 63.200 -0.026 0.000 1.104 143 S HN 0.771 nan 8.310 nan 0.000 0.458 144 I N 0.478 121.040 120.570 -0.015 0.000 2.454 144 I HA 0.101 4.272 4.170 0.000 0.000 0.254 144 I C 0.727 176.852 176.117 0.014 0.000 1.156 144 I CA 0.927 62.224 61.300 -0.004 0.000 1.433 144 I CB -0.969 37.029 38.000 -0.003 0.000 1.082 144 I HN 0.454 nan 8.210 nan 0.000 0.432 145 T N 2.461 117.034 114.554 0.031 0.000 2.727 145 T HA 0.506 4.856 4.350 0.000 0.000 0.295 145 T C 0.822 175.534 174.700 0.020 0.000 0.915 145 T CA 0.367 62.516 62.100 0.082 0.000 1.066 145 T CB 0.947 69.922 68.868 0.177 0.000 0.891 145 T HN 0.746 nan 8.240 nan 0.000 0.516 146 G N 6.038 114.864 108.800 0.044 0.000 2.981 146 G HA2 -0.155 3.805 3.960 0.000 0.000 0.198 146 G HA3 -0.155 3.805 3.960 0.000 0.000 0.198 146 G C -1.690 173.223 174.900 0.022 0.000 1.806 146 G CA -0.282 44.832 45.100 0.023 0.000 1.374 146 G HN 0.591 nan 8.290 nan 0.000 0.555 147 P HA 0.249 nan 4.420 nan 0.000 0.218 147 P C 1.595 178.904 177.300 0.015 0.000 1.149 147 P CA 1.391 64.496 63.100 0.007 0.000 0.817 147 P CB -0.004 31.692 31.700 -0.005 0.000 0.785 148 I N -3.239 117.341 120.570 0.017 0.000 3.739 148 I HA 0.077 4.247 4.170 0.000 0.000 0.272 148 I C 0.990 177.123 176.117 0.027 0.000 1.167 148 I CA 0.445 61.755 61.300 0.018 0.000 1.386 148 I CB -0.099 37.906 38.000 0.009 0.000 1.490 148 I HN -0.089 nan 8.210 nan 0.000 0.452 149 T N -0.759 113.819 114.554 0.039 0.000 2.938 149 T HA 0.751 5.101 4.350 0.000 0.000 0.285 149 T C -0.085 174.668 174.700 0.089 0.000 1.028 149 T CA -0.652 61.479 62.100 0.051 0.000 1.005 149 T CB 2.057 70.956 68.868 0.051 0.000 1.157 149 T HN 0.175 nan 8.240 nan 0.000 0.550 150 G N -0.699 108.159 108.800 0.097 0.000 2.498 150 G HA2 0.608 4.568 3.960 0.000 0.000 0.312 150 G HA3 0.608 4.568 3.960 0.000 0.000 0.312 150 G C -2.232 172.791 174.900 0.205 0.000 1.230 150 G CA -0.794 44.398 45.100 0.155 0.000 0.968 150 G HN 0.708 nan 8.290 nan 0.000 0.481 151 Y N 1.148 121.562 120.300 0.191 0.000 2.274 151 Y HA 0.388 4.938 4.550 0.000 0.000 0.323 151 Y C -2.446 173.677 175.900 0.371 0.000 1.171 151 Y CA -2.070 56.175 58.100 0.242 0.000 1.163 151 Y CB 2.168 40.749 38.460 0.202 0.000 1.183 151 Y HN 0.384 nan 8.280 nan 0.000 0.424 152 P HA 0.199 nan 4.420 nan 0.000 0.261 152 P C 0.737 178.273 177.300 0.394 0.000 1.173 152 P CA 2.453 65.770 63.100 0.362 0.000 0.760 152 P CB 0.591 32.432 31.700 0.234 0.000 0.783 153 G N 1.553 110.423 108.800 0.117 0.000 2.234 153 G HA2 -0.191 3.769 3.960 0.000 0.000 0.235 153 G HA3 -0.191 3.769 3.960 0.000 0.000 0.235 153 G C 0.210 174.862 174.900 -0.413 0.000 0.997 153 G CA -0.451 44.485 45.100 -0.274 0.000 0.623 153 G HN 0.530 nan 8.290 nan 0.000 0.514 154 W N 1.982 123.419 121.300 0.229 0.000 2.357 154 W HA 0.404 5.064 4.660 0.000 0.000 0.386 154 W C 1.640 178.389 176.519 0.384 0.000 0.889 154 W CA 0.338 57.893 57.345 0.350 0.000 2.425 154 W CB 0.039 29.656 29.460 0.262 0.000 1.244 154 W HN 0.455 nan 8.180 nan 0.000 0.646 155 S N -0.130 115.807 115.700 0.395 0.000 2.383 155 S HA -0.269 4.201 4.470 0.000 0.000 0.227 155 S C 1.749 176.577 174.600 0.381 0.000 1.026 155 S CA 1.945 60.330 58.200 0.308 0.000 0.981 155 S CB -0.587 62.716 63.200 0.171 0.000 0.818 155 S HN 0.393 nan 8.310 nan 0.000 0.472 156 H N 0.440 119.640 119.070 0.217 0.000 2.326 156 H HA -0.041 4.515 4.556 0.000 0.000 0.301 156 H C 2.035 177.468 175.328 0.175 0.000 1.081 156 H CA 1.510 57.704 56.048 0.244 0.000 1.334 156 H CB -1.647 28.255 29.762 0.232 0.000 1.385 156 H HN 0.523 nan 8.280 nan 0.000 0.504 157 Y N 2.349 122.724 120.300 0.126 0.000 2.128 157 Y HA -0.102 4.448 4.550 0.000 0.000 0.284 157 Y C 2.902 178.840 175.900 0.063 0.000 1.154 157 Y CA 2.149 60.262 58.100 0.022 0.000 1.149 157 Y CB -0.770 37.857 38.460 0.277 0.000 0.976 157 Y HN 0.323 nan 8.280 nan 0.000 0.505 158 G N -0.343 108.540 108.800 0.138 0.000 2.422 158 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 158 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 158 G C 1.819 176.707 174.900 -0.020 0.000 1.146 158 G CA 0.960 46.065 45.100 0.007 0.000 0.769 158 G HN 0.634 nan 8.290 nan 0.000 0.547 159 A N 0.908 123.779 122.820 0.084 0.000 1.933 159 A HA -0.066 4.254 4.320 0.000 0.000 0.218 159 A C 2.668 180.262 177.584 0.017 0.000 1.175 159 A CA 2.778 54.911 52.037 0.160 0.000 0.628 159 A CB -1.110 18.129 19.000 0.398 0.000 0.814 159 A HN 0.556 nan 8.150 nan 0.000 0.444 160 T N -2.495 111.859 114.554 -0.332 0.000 2.821 160 T HA -0.095 4.255 4.350 0.000 0.000 0.267 160 T C 1.792 176.314 174.700 -0.297 0.000 1.046 160 T CA 1.388 63.162 62.100 -0.544 0.000 1.139 160 T CB -0.181 68.231 68.868 -0.760 0.000 0.871 160 T HN 0.313 nan 8.240 nan 0.000 0.454 161 K N 1.561 121.756 120.400 -0.342 0.000 2.103 161 K HA 0.289 4.609 4.320 0.000 0.000 0.204 161 K C 2.705 179.235 176.600 -0.116 0.000 1.052 161 K CA 1.189 57.311 56.287 -0.274 0.000 0.945 161 K CB -0.844 31.410 32.500 -0.410 0.000 0.722 161 K HN 0.522 nan 8.250 nan 0.000 0.443 162 A N 1.588 124.369 122.820 -0.066 0.000 1.930 162 A HA -0.024 4.296 4.320 0.000 0.000 0.217 162 A C 2.420 180.034 177.584 0.050 0.000 1.175 162 A CA 1.757 53.798 52.037 0.007 0.000 0.627 162 A CB -0.529 18.492 19.000 0.034 0.000 0.815 162 A HN 0.263 nan 8.150 nan 0.000 0.443 163 A N -0.434 122.431 122.820 0.076 0.000 1.908 163 A HA -0.269 4.051 4.320 0.000 0.000 0.218 163 A C 2.101 179.778 177.584 0.156 0.000 1.181 163 A CA 1.809 53.940 52.037 0.156 0.000 0.627 163 A CB -0.641 18.499 19.000 0.233 0.000 0.818 163 A HN 0.663 nan 8.150 nan 0.000 0.445 164 Q N -0.517 119.331 119.800 0.080 0.000 2.135 164 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 164 Q C 2.034 178.114 176.000 0.132 0.000 0.981 164 Q CA 1.520 57.379 55.803 0.094 0.000 0.856 164 Q CB -0.335 28.413 28.738 0.016 0.000 0.902 164 Q HN 0.717 nan 8.270 nan 0.000 0.425 165 L N -0.710 120.554 121.223 0.069 0.000 2.156 165 L HA -0.027 4.313 4.340 0.000 0.000 0.208 165 L C 2.375 179.269 176.870 0.040 0.000 1.095 165 L CA 0.894 55.756 54.840 0.036 0.000 0.770 165 L CB -0.788 41.280 42.059 0.015 0.000 0.914 165 L HN 0.311 nan 8.230 nan 0.000 0.439 166 G N 0.396 109.247 108.800 0.085 0.000 2.418 166 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 166 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 166 G C 1.484 176.452 174.900 0.113 0.000 1.158 166 G CA 0.646 45.803 45.100 0.095 0.000 0.771 166 G HN 0.300 nan 8.290 nan 0.000 0.545 167 F N 1.316 121.269 119.950 0.004 0.000 2.065 167 F HA -0.156 4.371 4.527 0.000 0.000 0.298 167 F C 2.581 178.312 175.800 -0.115 0.000 1.112 167 F CA 2.291 60.234 58.000 -0.094 0.000 1.212 167 F CB -0.357 38.430 39.000 -0.355 0.000 0.975 167 F HN 0.189 nan 8.300 nan 0.000 0.476 168 M N 0.494 119.872 119.600 -0.369 0.000 2.082 168 M HA -0.285 4.195 4.480 0.000 0.000 0.258 168 M C 2.319 178.434 176.300 -0.308 0.000 1.069 168 M CA 2.121 57.167 55.300 -0.424 0.000 1.102 168 M CB -0.370 32.131 32.600 -0.165 0.000 1.336 168 M HN 0.206 nan 8.290 nan 0.000 0.404 169 R N -0.991 119.406 120.500 -0.172 0.000 2.115 169 R HA -0.078 4.263 4.340 0.000 0.000 0.230 169 R C 1.993 178.220 176.300 -0.122 0.000 1.111 169 R CA 1.802 57.832 56.100 -0.116 0.000 0.976 169 R CB -0.422 29.844 30.300 -0.057 0.000 0.870 169 R HN 0.466 nan 8.270 nan 0.000 0.445 170 T N 0.466 114.937 114.554 -0.139 0.000 2.852 170 T HA 0.040 4.390 4.350 0.000 0.000 0.256 170 T C 1.912 176.502 174.700 -0.184 0.000 1.038 170 T CA 0.989 63.022 62.100 -0.112 0.000 1.141 170 T CB -0.050 68.798 68.868 -0.034 0.000 0.869 170 T HN 0.303 nan 8.240 nan 0.000 0.439 171 A N 1.602 124.197 122.820 -0.375 0.000 1.940 171 A HA 0.095 4.415 4.320 0.000 0.000 0.219 171 A C 2.576 180.010 177.584 -0.250 0.000 1.176 171 A CA 1.869 53.662 52.037 -0.406 0.000 0.631 171 A CB -1.018 17.439 19.000 -0.905 0.000 0.814 171 A HN 0.495 nan 8.150 nan 0.000 0.446 172 A N -0.093 122.583 122.820 -0.239 0.000 1.933 172 A HA -0.093 4.227 4.320 0.000 0.000 0.218 172 A C 2.102 179.617 177.584 -0.115 0.000 1.175 172 A CA 1.601 53.543 52.037 -0.158 0.000 0.628 172 A CB -0.548 18.363 19.000 -0.148 0.000 0.814 172 A HN 0.532 nan 8.150 nan 0.000 0.444 173 I N -1.213 119.292 120.570 -0.107 0.000 2.233 173 I HA -0.179 3.991 4.170 0.000 0.000 0.243 173 I C 2.517 178.594 176.117 -0.067 0.000 1.093 173 I CA 1.532 62.785 61.300 -0.079 0.000 1.380 173 I CB -0.363 37.598 38.000 -0.064 0.000 1.067 173 I HN 0.425 nan 8.210 nan 0.000 0.413 174 E N 1.133 121.297 120.200 -0.060 0.000 2.153 174 E HA -0.162 4.188 4.350 0.000 0.000 0.194 174 E C 2.056 178.650 176.600 -0.010 0.000 0.988 174 E CA 1.005 57.389 56.400 -0.027 0.000 0.811 174 E CB 0.119 29.817 29.700 -0.004 0.000 0.746 174 E HN 0.461 nan 8.360 nan 0.000 0.466 175 L N -0.478 120.739 121.223 -0.011 0.000 2.585 175 L HA 0.221 4.562 4.340 0.000 0.000 0.226 175 L C 2.210 179.082 176.870 0.004 0.000 1.113 175 L CA 0.213 55.088 54.840 0.057 0.000 0.876 175 L CB 0.057 42.146 42.059 0.050 0.000 1.072 175 L HN 0.120 nan 8.230 nan 0.000 0.468 176 A N 1.327 124.115 122.820 -0.053 0.000 1.972 176 A HA -0.087 4.233 4.320 0.000 0.000 0.219 176 A C -0.124 177.409 177.584 -0.086 0.000 1.169 176 A CA 1.338 53.339 52.037 -0.060 0.000 0.635 176 A CB -1.437 17.521 19.000 -0.069 0.000 0.810 176 A HN 0.269 nan 8.150 nan 0.000 0.446 177 P HA -0.100 nan 4.420 nan 0.000 0.222 177 P C 0.599 177.745 177.300 -0.257 0.000 1.147 177 P CA 0.956 63.912 63.100 -0.241 0.000 0.790 177 P CB -0.104 31.375 31.700 -0.368 0.000 0.780 178 H N -1.271 117.799 119.070 -0.001 0.000 2.526 178 H HA 0.234 4.790 4.556 0.000 0.000 0.274 178 H C 1.204 176.533 175.328 0.002 0.000 0.999 178 H CA 0.830 56.880 56.048 0.003 0.000 1.157 178 H CB -0.368 29.396 29.762 0.003 0.000 1.407 178 H HN 0.009 nan 8.280 nan 0.000 0.568 179 K N 0.853 121.296 120.400 0.073 0.000 3.129 179 K HA -0.185 4.135 4.320 0.000 0.000 0.273 179 K C 0.130 176.758 176.600 0.047 0.000 1.123 179 K CA 1.263 57.580 56.287 0.050 0.000 0.800 179 K CB -3.066 29.464 32.500 0.050 0.000 1.238 179 K HN 0.436 nan 8.250 nan 0.000 0.492 180 I N 2.126 122.727 120.570 0.052 0.000 2.321 180 I HA 0.350 4.520 4.170 0.000 0.000 0.291 180 I C 1.118 177.233 176.117 -0.004 0.000 0.998 180 I CA -0.328 60.990 61.300 0.030 0.000 1.227 180 I CB 1.992 40.019 38.000 0.045 0.000 1.368 180 I HN 0.463 nan 8.210 nan 0.000 0.466 181 T N 3.454 117.998 114.554 -0.016 0.000 2.922 181 T HA 0.646 4.996 4.350 0.000 0.000 0.285 181 T C -0.382 174.289 174.700 -0.048 0.000 1.005 181 T CA -0.634 61.442 62.100 -0.040 0.000 1.061 181 T CB 1.644 70.488 68.868 -0.040 0.000 1.007 181 T HN 0.247 nan 8.240 nan 0.000 0.502 182 V N 3.893 123.763 119.914 -0.074 0.000 2.462 182 V HA 0.501 4.621 4.120 0.000 0.000 0.288 182 V C -0.671 175.374 176.094 -0.083 0.000 1.020 182 V CA -0.941 61.303 62.300 -0.092 0.000 0.857 182 V CB 1.050 32.769 31.823 -0.174 0.000 1.013 182 V HN 0.944 nan 8.190 nan 0.000 0.431 183 N N 2.287 120.959 118.700 -0.045 0.000 2.469 183 N HA 0.904 5.644 4.740 0.000 0.000 0.286 183 N C -0.658 174.848 175.510 -0.006 0.000 1.275 183 N CA -0.433 52.602 53.050 -0.026 0.000 0.790 183 N CB 2.793 41.276 38.487 -0.006 0.000 1.446 183 N HN 0.742 nan 8.380 nan 0.000 0.501 184 A N 0.430 123.251 122.820 0.001 0.000 2.498 184 A HA 0.765 5.085 4.320 0.000 0.000 0.298 184 A C -1.036 176.557 177.584 0.015 0.000 1.075 184 A CA -0.557 51.487 52.037 0.010 0.000 0.714 184 A CB 1.075 20.078 19.000 0.003 0.000 1.299 184 A HN 0.553 nan 8.150 nan 0.000 0.407 185 I N 1.266 121.847 120.570 0.017 0.000 2.404 185 I HA 0.376 4.547 4.170 0.000 0.000 0.293 185 I C -0.435 175.683 176.117 0.002 0.000 0.992 185 I CA -0.227 61.081 61.300 0.014 0.000 1.149 185 I CB 1.957 39.969 38.000 0.021 0.000 1.315 185 I HN 0.593 nan 8.210 nan 0.000 0.446 186 M N 7.689 127.287 119.600 -0.004 0.000 2.131 186 M HA 0.354 4.834 4.480 0.000 0.000 0.345 186 M C -2.564 173.726 176.300 -0.016 0.000 1.060 186 M CA -1.656 53.636 55.300 -0.013 0.000 1.011 186 M CB 0.949 33.541 32.600 -0.014 0.000 1.328 186 M HN 0.102 nan 8.290 nan 0.000 0.396 187 P HA 0.137 nan 4.420 nan 0.000 0.271 187 P C 0.194 177.469 177.300 -0.042 0.000 1.218 187 P CA 0.035 63.117 63.100 -0.031 0.000 0.780 187 P CB 0.940 32.618 31.700 -0.037 0.000 0.901 188 G N 2.220 110.993 108.800 -0.045 0.000 3.286 188 G HA2 0.083 4.043 3.960 0.000 0.000 0.173 188 G HA3 0.083 4.043 3.960 0.000 0.000 0.173 188 G C -0.226 174.625 174.900 -0.081 0.000 1.704 188 G CA -0.199 44.869 45.100 -0.053 0.000 1.041 188 G HN 0.440 nan 8.290 nan 0.000 0.561 189 N N 1.165 119.819 118.700 -0.076 0.000 2.439 189 N HA 0.338 5.078 4.740 0.000 0.000 0.249 189 N C -0.888 174.578 175.510 -0.074 0.000 1.003 189 N CA -0.109 52.884 53.050 -0.093 0.000 0.942 189 N CB 1.586 40.022 38.487 -0.085 0.000 1.115 189 N HN 0.057 nan 8.380 nan 0.000 0.505 190 I N 2.509 123.030 120.570 -0.082 0.000 2.433 190 I HA 0.268 4.438 4.170 0.000 0.000 0.292 190 I C 0.540 176.631 176.117 -0.044 0.000 1.001 190 I CA -0.904 60.362 61.300 -0.055 0.000 1.119 190 I CB 1.430 39.398 38.000 -0.055 0.000 1.289 190 I HN 0.322 nan 8.210 nan 0.000 0.438 191 M N 7.155 126.740 119.600 -0.024 0.000 2.268 191 M HA 0.201 4.681 4.480 0.000 0.000 0.349 191 M C 0.115 176.415 176.300 -0.001 0.000 1.485 191 M CA 0.592 55.888 55.300 -0.007 0.000 1.094 191 M CB -0.033 32.567 32.600 -0.001 0.000 1.843 191 M HN 0.788 nan 8.290 nan 0.000 0.460 192 T N 0.611 115.171 114.554 0.010 0.000 2.907 192 T HA 0.475 4.825 4.350 0.000 0.000 0.290 192 T C 0.632 175.349 174.700 0.028 0.000 1.066 192 T CA -0.869 61.243 62.100 0.020 0.000 1.012 192 T CB 1.174 70.061 68.868 0.031 0.000 1.184 192 T HN 0.698 nan 8.240 nan 0.000 0.522 193 E N 0.670 120.887 120.200 0.028 0.000 2.085 193 E HA -0.110 4.241 4.350 0.000 0.000 0.194 193 E C 2.232 178.851 176.600 0.030 0.000 0.994 193 E CA 1.398 57.814 56.400 0.026 0.000 0.801 193 E CB -0.683 29.030 29.700 0.022 0.000 0.743 193 E HN 0.867 nan 8.360 nan 0.000 0.453 194 G N 1.518 110.343 108.800 0.042 0.000 2.459 194 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 194 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 194 G C 1.538 176.464 174.900 0.043 0.000 1.183 194 G CA 0.651 45.779 45.100 0.047 0.000 0.776 194 G HN 0.146 nan 8.290 nan 0.000 0.552 195 L N 0.335 121.590 121.223 0.054 0.000 2.131 195 L HA 0.127 4.467 4.340 0.000 0.000 0.210 195 L C 2.667 179.573 176.870 0.060 0.000 1.092 195 L CA 1.092 55.970 54.840 0.064 0.000 0.759 195 L CB -0.272 41.829 42.059 0.069 0.000 0.903 195 L HN 0.205 nan 8.230 nan 0.000 0.435 196 L N -0.552 120.698 121.223 0.045 0.000 2.275 196 L HA -0.166 4.174 4.340 0.000 0.000 0.215 196 L C 2.818 179.702 176.870 0.024 0.000 1.119 196 L CA 1.157 56.021 54.840 0.040 0.000 0.790 196 L CB -0.928 41.149 42.059 0.030 0.000 0.919 196 L HN 0.462 nan 8.230 nan 0.000 0.443 197 E N 0.242 120.447 120.200 0.009 0.000 2.209 197 E HA -0.241 4.109 4.350 0.000 0.000 0.196 197 E C 1.691 178.271 176.600 -0.032 0.000 0.993 197 E CA 1.566 57.960 56.400 -0.009 0.000 0.819 197 E CB -0.716 28.975 29.700 -0.014 0.000 0.745 197 E HN 0.560 nan 8.360 nan 0.000 0.477 198 N N -0.055 118.613 118.700 -0.053 0.000 2.494 198 N HA 0.176 4.916 4.740 0.000 0.000 0.182 198 N C 1.054 176.550 175.510 -0.024 0.000 1.076 198 N CA 0.972 53.945 53.050 -0.129 0.000 0.908 198 N CB 0.614 38.888 38.487 -0.354 0.000 0.967 198 N HN 0.695 nan 8.380 nan 0.000 0.449 199 G N -0.063 108.757 108.800 0.033 0.000 2.699 199 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 199 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 199 G C 0.696 175.654 174.900 0.096 0.000 1.301 199 G CA 0.094 45.227 45.100 0.056 0.000 0.816 199 G HN 0.239 nan 8.290 nan 0.000 0.595 200 E N -0.701 119.540 120.200 0.068 0.000 2.110 200 E HA 0.099 4.449 4.350 0.000 0.000 0.193 200 E C 2.676 179.317 176.600 0.068 0.000 0.988 200 E CA 2.745 59.181 56.400 0.060 0.000 0.804 200 E CB -1.090 28.632 29.700 0.037 0.000 0.745 200 E HN 2.044 nan 8.360 nan 0.000 0.458 201 E N -0.645 119.603 120.200 0.080 0.000 2.072 201 E HA -0.118 4.232 4.350 0.000 0.000 0.191 201 E C 1.943 178.601 176.600 0.098 0.000 0.985 201 E CA 1.212 57.656 56.400 0.073 0.000 0.801 201 E CB -0.996 28.746 29.700 0.070 0.000 0.750 201 E HN 0.788 nan 8.360 nan 0.000 0.452 202 Y N 0.647 120.953 120.300 0.011 0.000 2.181 202 Y HA -0.116 4.434 4.550 0.000 0.000 0.288 202 Y C 2.225 178.129 175.900 0.008 0.000 1.146 202 Y CA 2.083 60.190 58.100 0.013 0.000 1.164 202 Y CB -0.192 38.277 38.460 0.015 0.000 0.982 202 Y HN 0.214 nan 8.280 nan 0.000 0.515 203 I N 0.012 120.617 120.570 0.059 0.000 2.252 203 I HA -0.284 3.886 4.170 0.000 0.000 0.245 203 I C 2.682 178.752 176.117 -0.077 0.000 1.102 203 I CA 1.203 62.481 61.300 -0.035 0.000 1.385 203 I CB -0.801 37.225 38.000 0.044 0.000 1.064 203 I HN 0.293 nan 8.210 nan 0.000 0.414 204 A N -0.178 122.621 122.820 -0.035 0.000 1.933 204 A HA -0.247 4.073 4.320 0.000 0.000 0.218 204 A C 2.496 180.042 177.584 -0.064 0.000 1.175 204 A CA 2.226 54.241 52.037 -0.037 0.000 0.628 204 A CB -0.811 18.182 19.000 -0.012 0.000 0.814 204 A HN 0.407 nan 8.150 nan 0.000 0.444 205 S N -0.957 114.690 115.700 -0.089 0.000 2.368 205 S HA -0.205 4.265 4.470 0.000 0.000 0.225 205 S C 2.110 176.627 174.600 -0.139 0.000 1.030 205 S CA 1.758 59.896 58.200 -0.103 0.000 0.999 205 S CB -0.425 62.710 63.200 -0.108 0.000 0.844 205 S HN 0.613 nan 8.310 nan 0.000 0.459 206 M N 1.017 120.485 119.600 -0.219 0.000 2.117 206 M HA -0.048 4.432 4.480 0.000 0.000 0.262 206 M C 2.083 178.314 176.300 -0.114 0.000 1.065 206 M CA 1.773 56.954 55.300 -0.198 0.000 1.114 206 M CB -0.502 31.933 32.600 -0.274 0.000 1.361 206 M HN 0.425 nan 8.290 nan 0.000 0.408 207 A N 0.624 123.387 122.820 -0.095 0.000 2.019 207 A HA -0.163 4.157 4.320 0.000 0.000 0.219 207 A C 2.062 179.615 177.584 -0.051 0.000 1.164 207 A CA 1.557 53.557 52.037 -0.062 0.000 0.644 207 A CB -0.719 18.252 19.000 -0.048 0.000 0.805 207 A HN 0.618 nan 8.150 nan 0.000 0.449 208 R N -0.001 120.467 120.500 -0.053 0.000 2.237 208 R HA -0.024 4.316 4.340 0.000 0.000 0.219 208 R C 1.366 177.642 176.300 -0.040 0.000 1.080 208 R CA 1.229 57.304 56.100 -0.041 0.000 0.995 208 R CB -0.183 30.095 30.300 -0.037 0.000 0.875 208 R HN 0.480 nan 8.270 nan 0.000 0.462 209 S N 0.363 116.034 115.700 -0.047 0.000 2.631 209 S HA 0.198 4.668 4.470 0.000 0.000 0.217 209 S C 0.550 175.127 174.600 -0.038 0.000 0.958 209 S CA 0.232 58.407 58.200 -0.043 0.000 0.920 209 S CB 0.183 63.355 63.200 -0.048 0.000 0.776 209 S HN 0.142 nan 8.310 nan 0.000 0.517 210 I N 2.004 122.551 120.570 -0.038 0.000 2.362 210 I HA 0.262 4.432 4.170 0.000 0.000 0.289 210 I C -1.990 174.110 176.117 -0.029 0.000 0.994 210 I CA -2.570 58.709 61.300 -0.034 0.000 1.158 210 I CB 2.126 40.104 38.000 -0.037 0.000 1.315 210 I HN -0.156 nan 8.210 nan 0.000 0.451 211 P HA -0.233 nan 4.420 nan 0.000 0.216 211 P C 1.451 178.738 177.300 -0.022 0.000 1.153 211 P CA 1.317 64.403 63.100 -0.023 0.000 0.858 211 P CB 0.273 31.960 31.700 -0.021 0.000 0.789 212 A N -1.012 121.794 122.820 -0.024 0.000 2.070 212 A HA 0.113 4.433 4.320 0.000 0.000 0.220 212 A C 1.939 179.509 177.584 -0.022 0.000 1.159 212 A CA 1.737 53.760 52.037 -0.023 0.000 0.656 212 A CB -1.562 17.424 19.000 -0.024 0.000 0.800 212 A HN 0.299 nan 8.150 nan 0.000 0.453 213 G N -3.120 105.665 108.800 -0.024 0.000 2.159 213 G HA2 0.198 4.158 3.960 0.000 0.000 0.256 213 G HA3 0.198 4.158 3.960 0.000 0.000 0.256 213 G C 0.242 175.127 174.900 -0.024 0.000 0.977 213 G CA 0.753 45.839 45.100 -0.024 0.000 0.652 213 G HN 1.955 nan 8.290 nan 0.000 0.531 214 A N -1.172 121.632 122.820 -0.026 0.000 2.606 214 A HA 0.835 5.155 4.320 0.000 0.000 0.293 214 A C -0.523 177.044 177.584 -0.029 0.000 1.082 214 A CA -0.663 51.359 52.037 -0.025 0.000 0.685 214 A CB 1.029 20.018 19.000 -0.018 0.000 1.284 214 A HN 0.899 nan 8.150 nan 0.000 0.408 215 L N 1.261 122.466 121.223 -0.030 0.000 2.452 215 L HA 0.507 4.848 4.340 0.000 0.000 0.267 215 L C 1.425 178.281 176.870 -0.024 0.000 1.188 215 L CA 1.187 56.007 54.840 -0.032 0.000 0.821 215 L CB 0.655 42.695 42.059 -0.032 0.000 1.102 215 L HN 0.955 nan 8.230 nan 0.000 0.470 216 G N -0.054 108.730 108.800 -0.026 0.000 2.563 216 G HA2 0.551 4.511 3.960 0.000 0.000 0.283 216 G HA3 0.551 4.511 3.960 0.000 0.000 0.283 216 G C -0.483 174.408 174.900 -0.015 0.000 1.309 216 G CA 0.108 45.196 45.100 -0.019 0.000 1.022 216 G HN 0.682 nan 8.290 nan 0.000 0.501 217 T N -2.921 111.628 114.554 -0.008 0.000 2.930 217 T HA 0.546 4.896 4.350 0.000 0.000 0.290 217 T C -2.130 172.561 174.700 -0.014 0.000 1.052 217 T CA -1.596 60.500 62.100 -0.007 0.000 1.017 217 T CB 2.452 71.321 68.868 0.003 0.000 1.137 217 T HN 0.116 nan 8.240 nan 0.000 0.511 218 P HA -0.111 nan 4.420 nan 0.000 0.218 218 P C 1.374 178.641 177.300 -0.055 0.000 1.148 218 P CA 1.226 64.310 63.100 -0.026 0.000 0.822 218 P CB 0.019 31.708 31.700 -0.017 0.000 0.784 219 E N -0.636 119.521 120.200 -0.072 0.000 2.274 219 E HA -0.181 4.169 4.350 0.000 0.000 0.194 219 E C 1.178 177.715 176.600 -0.105 0.000 0.996 219 E CA 0.865 57.161 56.400 -0.174 0.000 0.840 219 E CB -0.826 28.764 29.700 -0.183 0.000 0.772 219 E HN 0.165 nan 8.360 nan 0.000 0.491 220 D N 1.409 121.816 120.400 0.012 0.000 2.104 220 D HA -0.157 4.483 4.640 0.000 0.000 0.194 220 D C 1.982 178.290 176.300 0.014 0.000 0.994 220 D CA 1.114 55.146 54.000 0.053 0.000 0.830 220 D CB -0.024 40.790 40.800 0.023 0.000 0.959 220 D HN 0.285 nan 8.370 nan 0.000 0.452 221 I N 0.909 121.468 120.570 -0.019 0.000 2.202 221 I HA -0.107 4.063 4.170 0.000 0.000 0.242 221 I C 2.647 178.739 176.117 -0.042 0.000 1.091 221 I CA 1.059 62.348 61.300 -0.017 0.000 1.368 221 I CB -1.775 36.218 38.000 -0.012 0.000 1.058 221 I HN -0.033 nan 8.210 nan 0.000 0.410 222 G N 0.062 108.797 108.800 -0.108 0.000 2.442 222 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 222 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 222 G C 1.579 176.320 174.900 -0.264 0.000 1.141 222 G CA 0.911 45.894 45.100 -0.196 0.000 0.763 222 G HN 0.460 nan 8.290 nan 0.000 0.554 223 H N -0.935 118.064 119.070 -0.120 0.000 2.389 223 H HA 0.027 4.583 4.556 0.000 0.000 0.299 223 H C 2.333 177.597 175.328 -0.107 0.000 1.081 223 H CA 0.900 56.867 56.048 -0.135 0.000 1.345 223 H CB 0.080 29.780 29.762 -0.103 0.000 1.393 223 H HN 0.306 nan 8.280 nan 0.000 0.520 224 L N 0.639 121.892 121.223 0.050 0.000 2.072 224 L HA -0.011 4.329 4.340 0.000 0.000 0.205 224 L C 2.366 179.280 176.870 0.072 0.000 1.079 224 L CA 1.620 56.497 54.840 0.062 0.000 0.752 224 L CB -0.832 41.252 42.059 0.042 0.000 0.906 224 L HN 0.210 nan 8.230 nan 0.000 0.436 225 A N -0.235 122.598 122.820 0.022 0.000 1.908 225 A HA -0.153 4.167 4.320 0.000 0.000 0.218 225 A C 2.466 180.060 177.584 0.017 0.000 1.181 225 A CA 1.990 54.067 52.037 0.066 0.000 0.627 225 A CB -1.208 17.877 19.000 0.140 0.000 0.818 225 A HN 0.591 nan 8.150 nan 0.000 0.445 226 A N -1.022 121.635 122.820 -0.271 0.000 1.877 226 A HA -0.042 4.278 4.320 0.000 0.000 0.216 226 A C 2.060 179.572 177.584 -0.121 0.000 1.186 226 A CA 1.663 53.443 52.037 -0.427 0.000 0.620 226 A CB -0.790 17.890 19.000 -0.533 0.000 0.822 226 A HN 0.773 nan 8.150 nan 0.000 0.443 227 F N 0.823 120.651 119.950 -0.203 0.000 2.069 227 F HA -0.187 4.340 4.527 0.000 0.000 0.298 227 F C 1.861 177.594 175.800 -0.113 0.000 1.113 227 F CA 1.944 59.786 58.000 -0.263 0.000 1.214 227 F CB -0.427 38.365 39.000 -0.346 0.000 0.978 227 F HN 0.140 nan 8.300 nan 0.000 0.474 228 L N 0.082 121.159 121.223 -0.243 0.000 2.131 228 L HA -0.185 4.155 4.340 0.000 0.000 0.210 228 L C 2.629 179.387 176.870 -0.187 0.000 1.092 228 L CA 1.075 55.759 54.840 -0.259 0.000 0.759 228 L CB -1.111 40.935 42.059 -0.022 0.000 0.903 228 L HN 0.301 nan 8.230 nan 0.000 0.435 229 A N -0.524 122.269 122.820 -0.046 0.000 2.167 229 A HA -0.012 4.308 4.320 0.000 0.000 0.214 229 A C 1.339 178.927 177.584 0.007 0.000 1.151 229 A CA 0.818 52.889 52.037 0.057 0.000 0.735 229 A CB -0.809 18.383 19.000 0.321 0.000 0.802 229 A HN 0.461 nan 8.150 nan 0.000 0.467 230 T N -2.979 111.520 114.554 -0.092 0.000 2.860 230 T HA 0.255 4.605 4.350 0.000 0.000 0.299 230 T C 0.787 175.467 174.700 -0.034 0.000 1.045 230 T CA -0.136 61.947 62.100 -0.028 0.000 1.071 230 T CB 0.829 69.709 68.868 0.021 0.000 0.985 230 T HN 0.312 nan 8.240 nan 0.000 0.537 231 K N 0.668 121.083 120.400 0.026 0.000 2.152 231 K HA -0.130 4.190 4.320 0.000 0.000 0.206 231 K C 2.033 178.650 176.600 0.029 0.000 1.048 231 K CA 1.586 57.887 56.287 0.024 0.000 0.933 231 K CB -0.123 32.397 32.500 0.033 0.000 0.721 231 K HN 0.663 nan 8.250 nan 0.000 0.447 232 E N 0.264 120.503 120.200 0.065 0.000 2.347 232 E HA -0.069 4.281 4.350 0.000 0.000 0.196 232 E C 1.110 177.741 176.600 0.053 0.000 1.008 232 E CA 0.711 57.184 56.400 0.120 0.000 0.852 232 E CB 0.176 30.070 29.700 0.325 0.000 0.783 232 E HN 0.291 nan 8.360 nan 0.000 0.505 233 A N 0.147 122.878 122.820 -0.150 0.000 2.460 233 A HA 0.319 4.639 4.320 0.000 0.000 0.258 233 A C 1.915 179.465 177.584 -0.058 0.000 1.300 233 A CA 0.354 52.254 52.037 -0.229 0.000 0.913 233 A CB -0.337 18.238 19.000 -0.709 0.000 1.031 233 A HN 0.281 nan 8.150 nan 0.000 0.512 234 G N -1.412 107.395 108.800 0.013 0.000 2.470 234 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 234 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 234 G C 1.048 176.024 174.900 0.128 0.000 1.121 234 G CA 1.011 46.144 45.100 0.054 0.000 0.766 234 G HN 0.561 nan 8.290 nan 0.000 0.553 235 Y N 0.572 120.873 120.300 0.001 0.000 2.468 235 Y HA 0.452 5.002 4.550 0.000 0.000 0.268 235 Y C 0.671 176.579 175.900 0.014 0.000 1.177 235 Y CA -1.362 56.744 58.100 0.010 0.000 1.265 235 Y CB 0.200 38.673 38.460 0.021 0.000 1.103 235 Y HN -0.028 nan 8.280 nan 0.000 0.522 236 I N 0.742 121.334 120.570 0.037 0.000 2.304 236 I HA 0.275 4.446 4.170 0.000 0.000 0.291 236 I C 0.099 176.182 176.117 -0.056 0.000 1.018 236 I CA -0.126 61.170 61.300 -0.006 0.000 1.260 236 I CB 1.227 39.262 38.000 0.058 0.000 1.390 236 I HN -0.103 nan 8.210 nan 0.000 0.475 237 T N 3.516 118.013 114.554 -0.095 0.000 2.932 237 T HA 0.530 4.880 4.350 0.000 0.000 0.318 237 T C 0.388 175.031 174.700 -0.094 0.000 1.265 237 T CA 0.290 62.332 62.100 -0.096 0.000 1.036 237 T CB 1.511 70.310 68.868 -0.115 0.000 1.209 237 T HN 0.942 nan 8.240 nan 0.000 0.484 238 G N 2.763 111.510 108.800 -0.089 0.000 2.153 238 G HA2 -0.176 3.784 3.960 0.000 0.000 0.252 238 G HA3 -0.176 3.784 3.960 0.000 0.000 0.252 238 G C -0.103 174.762 174.900 -0.058 0.000 0.994 238 G CA 0.167 45.216 45.100 -0.086 0.000 0.698 238 G HN 0.700 nan 8.290 nan 0.000 0.521 239 Q N -0.234 119.542 119.800 -0.040 0.000 2.241 239 Q HA 0.698 5.038 4.340 0.000 0.000 0.254 239 Q C 0.167 176.161 176.000 -0.011 0.000 0.917 239 Q CA 0.217 56.009 55.803 -0.019 0.000 0.919 239 Q CB 1.871 30.609 28.738 0.000 0.000 1.237 239 Q HN 0.846 nan 8.270 nan 0.000 0.434 240 A N 3.888 126.703 122.820 -0.009 0.000 2.271 240 A HA 0.698 5.018 4.320 0.000 0.000 0.317 240 A C -0.443 177.141 177.584 0.001 0.000 1.245 240 A CA -0.580 51.455 52.037 -0.004 0.000 0.857 240 A CB 0.326 19.322 19.000 -0.007 0.000 1.175 240 A HN 0.696 nan 8.150 nan 0.000 0.512 241 I N 2.348 122.921 120.570 0.005 0.000 2.418 241 I HA 0.492 4.662 4.170 0.000 0.000 0.287 241 I C 0.593 176.709 176.117 -0.001 0.000 1.008 241 I CA -0.504 60.798 61.300 0.004 0.000 1.104 241 I CB 1.985 39.994 38.000 0.015 0.000 1.264 241 I HN 0.679 nan 8.210 nan 0.000 0.438 242 A N 6.244 129.060 122.820 -0.007 0.000 2.363 242 A HA 0.606 4.926 4.320 0.000 0.000 0.270 242 A C -0.212 177.364 177.584 -0.015 0.000 1.121 242 A CA -0.271 51.760 52.037 -0.011 0.000 0.800 242 A CB 0.520 19.513 19.000 -0.013 0.000 1.052 242 A HN 0.511 nan 8.150 nan 0.000 0.493 243 V N 4.097 124.002 119.914 -0.016 0.000 2.289 243 V HA 0.333 4.453 4.120 0.000 0.000 0.272 243 V C -0.361 175.719 176.094 -0.023 0.000 1.026 243 V CA 0.050 62.339 62.300 -0.019 0.000 0.807 243 V CB 0.721 32.536 31.823 -0.014 0.000 1.044 243 V HN 1.044 nan 8.190 nan 0.000 0.443 244 D N 2.477 122.862 120.400 -0.025 0.000 2.523 244 D HA 0.111 4.751 4.640 0.000 0.000 0.269 244 D C 1.226 177.509 176.300 -0.028 0.000 1.374 244 D CA 0.434 54.417 54.000 -0.028 0.000 0.820 244 D CB 0.391 41.176 40.800 -0.025 0.000 1.211 244 D HN 0.694 nan 8.370 nan 0.000 0.502 245 G N 0.754 109.538 108.800 -0.026 0.000 2.233 245 G HA2 -0.088 3.872 3.960 0.000 0.000 0.270 245 G HA3 -0.088 3.872 3.960 0.000 0.000 0.270 245 G C 1.294 176.179 174.900 -0.025 0.000 1.011 245 G CA 1.000 46.085 45.100 -0.026 0.000 0.762 245 G HN 1.509 nan 8.290 nan 0.000 0.511 246 G N -1.312 107.474 108.800 -0.024 0.000 2.157 246 G HA2 -0.228 3.732 3.960 0.000 0.000 0.248 246 G HA3 -0.228 3.732 3.960 0.000 0.000 0.248 246 G C 0.952 175.839 174.900 -0.022 0.000 0.979 246 G CA 1.360 46.447 45.100 -0.022 0.000 0.650 246 G HN 1.578 nan 8.290 nan 0.000 0.529 247 Q N 0.857 120.643 119.800 -0.023 0.000 2.133 247 Q HA -0.129 4.211 4.340 0.000 0.000 0.208 247 Q C 2.696 178.684 176.000 -0.020 0.000 0.991 247 Q CA 3.619 59.407 55.803 -0.024 0.000 0.867 247 Q CB -0.350 28.372 28.738 -0.026 0.000 0.911 247 Q HN 1.388 nan 8.270 nan 0.000 0.417 248 V N -2.253 117.651 119.914 -0.016 0.000 3.217 248 V HA 0.007 4.127 4.120 0.000 0.000 0.264 248 V C 1.871 177.957 176.094 -0.013 0.000 1.135 248 V CA 1.028 63.320 62.300 -0.013 0.000 1.142 248 V CB -0.575 31.243 31.823 -0.008 0.000 0.754 248 V HN 0.334 nan 8.190 nan 0.000 0.484 249 L N -0.256 120.958 121.223 -0.015 0.000 2.095 249 L HA 0.195 4.536 4.340 0.000 0.000 0.204 249 L C -0.861 176.000 176.870 -0.014 0.000 1.080 249 L CA 0.193 55.025 54.840 -0.014 0.000 0.759 249 L CB -1.586 40.464 42.059 -0.014 0.000 0.914 249 L HN 0.402 nan 8.230 nan 0.000 0.439 250 P HA -0.025 nan 4.420 nan 0.000 0.271 250 P C 0.365 177.655 177.300 -0.017 0.000 1.216 250 P CA 0.218 63.308 63.100 -0.017 0.000 0.771 250 P CB 0.750 32.438 31.700 -0.019 0.000 0.864 251 E N 1.671 121.862 120.200 -0.014 0.000 2.153 251 E HA -0.094 4.256 4.350 0.000 0.000 0.194 251 E C 0.155 176.746 176.600 -0.017 0.000 0.988 251 E CA 0.911 57.303 56.400 -0.014 0.000 0.811 251 E CB 0.232 29.926 29.700 -0.011 0.000 0.746 251 E HN 0.585 nan 8.360 nan 0.000 0.466 252 S N -2.294 113.395 115.700 -0.018 0.000 2.655 252 S HA 0.073 4.543 4.470 0.000 0.000 0.266 252 S C 0.339 174.926 174.600 -0.022 0.000 1.149 252 S CA -0.512 57.675 58.200 -0.022 0.000 0.818 252 S CB 0.346 63.535 63.200 -0.019 0.000 1.130 252 S HN 0.073 nan 8.310 nan 0.000 0.476 253 L N 1.337 122.545 121.223 -0.024 0.000 2.127 253 L HA -0.006 4.334 4.340 0.000 0.000 0.211 253 L C 1.739 178.598 176.870 -0.019 0.000 1.089 253 L CA 2.183 57.009 54.840 -0.023 0.000 0.757 253 L CB -0.965 41.079 42.059 -0.024 0.000 0.899 253 L HN 0.777 nan 8.230 nan 0.000 0.434 254 D N -0.266 120.124 120.400 -0.016 0.000 2.309 254 D HA -0.104 4.536 4.640 0.000 0.000 0.212 254 D C 1.778 178.070 176.300 -0.013 0.000 0.968 254 D CA 1.221 55.212 54.000 -0.013 0.000 0.882 254 D CB 0.172 40.965 40.800 -0.012 0.000 0.918 254 D HN 0.540 nan 8.370 nan 0.000 0.503 255 A N 0.288 123.100 122.820 -0.014 0.000 2.278 255 A HA 0.133 4.453 4.320 0.000 0.000 0.212 255 A C 1.008 178.583 177.584 -0.015 0.000 1.213 255 A CA -0.194 51.835 52.037 -0.013 0.000 0.840 255 A CB -0.077 18.915 19.000 -0.013 0.000 0.866 255 A HN 0.083 nan 8.150 nan 0.000 0.489 256 I N 1.248 121.808 120.570 -0.016 0.000 2.342 256 I HA 0.362 4.533 4.170 0.000 0.000 0.291 256 I C 0.608 176.716 176.117 -0.015 0.000 1.010 256 I CA -0.354 60.936 61.300 -0.017 0.000 1.308 256 I CB 1.527 39.516 38.000 -0.020 0.000 1.400 256 I HN 0.225 nan 8.210 nan 0.000 0.488 257 A N 5.223 128.035 122.820 -0.014 0.000 2.310 257 A HA 0.759 5.080 4.320 0.000 0.000 0.299 257 A C 0.130 177.706 177.584 -0.014 0.000 1.147 257 A CA -0.241 51.788 52.037 -0.013 0.000 0.818 257 A CB 0.637 19.630 19.000 -0.012 0.000 1.096 257 A HN 0.757 nan 8.150 nan 0.000 0.495 258 T N 0.000 114.547 114.554 -0.012 0.000 3.816 258 T HA 0.000 4.350 4.350 0.000 0.000 0.228 258 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 258 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 258 T HN 0.000 nan 8.240 nan 0.000 0.658