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 3kym_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPGT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTE FTLTISSLQS EDFAVYYcQQ YDKWPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.009 54.000 0.016 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 0.325 120.893 120.570 -0.004 0.000 3.017 2 I HA -0.026 4.145 4.170 0.001 0.000 0.310 2 I C 0.281 176.394 176.117 -0.007 0.000 1.220 2 I CA 0.906 62.203 61.300 -0.005 0.000 1.450 2 I CB -0.329 37.661 38.000 -0.016 0.000 1.317 2 I HN 0.397 nan 8.210 nan 0.000 0.570 3 Q N 5.404 125.208 119.800 0.007 0.000 2.327 3 Q HA 0.447 4.787 4.340 0.001 0.000 0.270 3 Q C -0.882 175.133 176.000 0.026 0.000 1.022 3 Q CA -0.940 54.873 55.803 0.016 0.000 0.773 3 Q CB 2.166 30.917 28.738 0.022 0.000 1.251 3 Q HN 0.444 nan 8.270 nan 0.000 0.457 4 M N 1.260 120.876 119.600 0.028 0.000 2.318 4 M HA 0.406 4.886 4.480 0.001 0.000 0.347 4 M C -0.365 175.973 176.300 0.063 0.000 1.175 4 M CA 0.153 55.476 55.300 0.039 0.000 1.075 4 M CB 1.777 34.389 32.600 0.019 0.000 1.614 4 M HN 0.281 nan 8.290 nan 0.000 0.456 5 T N 3.547 118.145 114.554 0.072 0.000 2.991 5 T HA 0.427 4.777 4.350 0.001 0.000 0.303 5 T C -1.193 173.568 174.700 0.102 0.000 1.015 5 T CA -0.757 61.392 62.100 0.083 0.000 1.007 5 T CB 1.271 70.181 68.868 0.070 0.000 1.034 5 T HN 0.505 nan 8.240 nan 0.000 0.446 6 Q N 1.796 121.664 119.800 0.113 0.000 2.348 6 Q HA 0.590 4.930 4.340 0.001 0.000 0.265 6 Q C -0.851 175.219 176.000 0.117 0.000 0.998 6 Q CA -0.549 55.336 55.803 0.137 0.000 0.831 6 Q CB 2.203 31.035 28.738 0.158 0.000 1.251 6 Q HN 0.492 nan 8.270 nan 0.000 0.456 7 S N 2.946 118.715 115.700 0.115 0.000 2.482 7 S HA 0.707 5.178 4.470 0.001 0.000 0.303 7 S C -2.355 172.298 174.600 0.088 0.000 1.091 7 S CA -1.256 56.998 58.200 0.090 0.000 1.057 7 S CB 1.122 64.366 63.200 0.074 0.000 1.031 7 S HN 0.361 nan 8.310 nan 0.000 0.485 8 P HA 0.421 nan 4.420 nan 0.000 0.287 8 P C 1.084 178.429 177.300 0.074 0.000 1.296 8 P CA -0.612 62.528 63.100 0.068 0.000 0.811 8 P CB 0.192 31.926 31.700 0.056 0.000 1.211 9 G N 0.070 108.910 108.800 0.066 0.000 2.628 9 G HA2 -0.141 3.820 3.960 0.001 0.000 0.217 9 G HA3 -0.141 3.820 3.960 0.001 0.000 0.217 9 G C 0.274 175.216 174.900 0.071 0.000 1.240 9 G CA 1.474 46.614 45.100 0.066 0.000 0.792 9 G HN 0.746 nan 8.290 nan 0.000 0.593 10 T N -1.379 113.215 114.554 0.067 0.000 2.934 10 T HA 0.665 5.016 4.350 0.001 0.000 0.283 10 T C -0.724 174.029 174.700 0.089 0.000 1.005 10 T CA -0.780 61.369 62.100 0.081 0.000 1.041 10 T CB 2.383 71.293 68.868 0.070 0.000 1.042 10 T HN -0.005 nan 8.240 nan 0.000 0.505 11 L N 1.912 123.201 121.223 0.111 0.000 2.441 11 L HA 0.442 4.782 4.340 0.001 0.000 0.270 11 L C -0.237 176.718 176.870 0.143 0.000 0.973 11 L CA -0.422 54.483 54.840 0.108 0.000 0.842 11 L CB 1.922 44.035 42.059 0.089 0.000 1.239 11 L HN 0.862 nan 8.230 nan 0.000 0.406 12 S N 4.999 120.782 115.700 0.139 0.000 2.452 12 S HA 0.784 5.255 4.470 0.001 0.000 0.284 12 S C -0.291 174.398 174.600 0.149 0.000 1.171 12 S CA -0.239 58.064 58.200 0.173 0.000 1.064 12 S CB 0.734 64.046 63.200 0.186 0.000 0.967 12 S HN 0.398 nan 8.310 nan 0.000 0.484 13 L N 2.087 123.414 121.223 0.173 0.000 2.482 13 L HA 0.406 4.746 4.340 0.001 0.000 0.263 13 L C 0.000 176.967 176.870 0.161 0.000 0.957 13 L CA -0.505 54.421 54.840 0.143 0.000 0.836 13 L CB 2.210 44.342 42.059 0.123 0.000 1.324 13 L HN 0.546 nan 8.230 nan 0.000 0.406 14 S N 3.020 118.780 115.700 0.101 0.000 2.549 14 S HA 0.352 4.823 4.470 0.001 0.000 0.283 14 S C -2.207 172.468 174.600 0.124 0.000 1.320 14 S CA -0.821 57.425 58.200 0.077 0.000 1.058 14 S CB 0.732 63.953 63.200 0.035 0.000 0.882 14 S HN 0.251 nan 8.310 nan 0.000 0.498 15 P HA 0.149 nan 4.420 nan 0.000 0.272 15 P C 1.168 178.521 177.300 0.088 0.000 1.243 15 P CA 1.004 64.237 63.100 0.221 0.000 0.803 15 P CB -0.047 31.778 31.700 0.209 0.000 0.974 16 G N -1.634 107.196 108.800 0.049 0.000 2.366 16 G HA2 -0.331 3.629 3.960 0.001 0.000 0.263 16 G HA3 -0.331 3.629 3.960 0.001 0.000 0.263 16 G C 0.360 175.241 174.900 -0.032 0.000 0.986 16 G CA 0.501 45.596 45.100 -0.008 0.000 0.632 16 G HN 0.600 nan 8.290 nan 0.000 0.555 17 E N 0.215 120.405 120.200 -0.015 0.000 2.425 17 E HA 0.250 4.600 4.350 0.001 0.000 0.258 17 E C 0.753 177.311 176.600 -0.070 0.000 1.151 17 E CA -0.510 55.873 56.400 -0.029 0.000 0.958 17 E CB 0.390 30.090 29.700 -0.001 0.000 0.968 17 E HN 0.233 nan 8.360 nan 0.000 0.451 18 R N 0.272 120.732 120.500 -0.067 0.000 2.340 18 R HA 0.313 4.653 4.340 0.001 0.000 0.300 18 R C -0.986 175.262 176.300 -0.088 0.000 1.069 18 R CA -0.117 55.928 56.100 -0.091 0.000 0.984 18 R CB 0.927 31.183 30.300 -0.073 0.000 1.003 18 R HN 0.430 nan 8.270 nan 0.000 0.459 19 A N 2.726 125.471 122.820 -0.125 0.000 2.319 19 A HA 0.379 4.699 4.320 0.001 0.000 0.310 19 A C -0.629 176.871 177.584 -0.139 0.000 1.152 19 A CA -0.675 51.291 52.037 -0.118 0.000 0.783 19 A CB 1.280 20.193 19.000 -0.145 0.000 1.184 19 A HN 0.657 nan 8.150 nan 0.000 0.474 20 T N 2.478 116.973 114.554 -0.098 0.000 2.853 20 T HA 0.499 4.850 4.350 0.001 0.000 0.317 20 T C -0.525 174.129 174.700 -0.077 0.000 1.059 20 T CA -0.409 61.632 62.100 -0.098 0.000 0.954 20 T CB 0.209 69.041 68.868 -0.061 0.000 0.994 20 T HN 0.274 nan 8.240 nan 0.000 0.479 21 L N 3.972 125.117 121.223 -0.130 0.000 2.264 21 L HA 0.509 4.850 4.340 0.001 0.000 0.289 21 L C 0.932 177.833 176.870 0.052 0.000 1.044 21 L CA -0.084 54.721 54.840 -0.059 0.000 0.807 21 L CB 0.978 42.942 42.059 -0.159 0.000 1.192 21 L HN 0.858 nan 8.230 nan 0.000 0.425 22 S N 2.671 118.464 115.700 0.154 0.000 2.713 22 S HA 0.785 5.256 4.470 0.001 0.000 0.277 22 S C -0.268 174.565 174.600 0.388 0.000 1.168 22 S CA -0.616 57.729 58.200 0.242 0.000 0.994 22 S CB 1.856 65.143 63.200 0.144 0.000 1.054 22 S HN 0.819 nan 8.310 nan 0.000 0.555 23 c N 0.824 119.641 118.600 0.362 0.000 3.146 23 c HA 0.702 5.273 4.570 0.001 0.000 0.405 23 c C -1.347 172.896 174.090 0.255 0.000 1.012 23 c CA -0.400 56.101 56.329 0.286 0.000 1.217 23 c CB 0.341 42.974 42.510 0.205 0.000 1.599 23 c HN 1.132 nan 8.230 nan 0.000 0.567 24 R N 3.047 123.649 120.500 0.170 0.000 2.686 24 R HA 0.809 5.150 4.340 0.001 0.000 0.283 24 R C -0.489 175.879 176.300 0.114 0.000 0.978 24 R CA -0.134 56.046 56.100 0.133 0.000 0.897 24 R CB 2.188 32.535 30.300 0.079 0.000 1.192 24 R HN 1.005 nan 8.270 nan 0.000 0.457 25 A N 0.592 123.480 122.820 0.114 0.000 2.306 25 A HA 0.304 4.625 4.320 0.001 0.000 0.330 25 A C 0.727 178.344 177.584 0.055 0.000 1.146 25 A CA -0.475 51.616 52.037 0.091 0.000 0.827 25 A CB 1.291 20.369 19.000 0.130 0.000 1.178 25 A HN 0.821 nan 8.150 nan 0.000 0.490 26 S N 0.252 115.978 115.700 0.042 0.000 2.660 26 S HA 0.193 4.663 4.470 0.001 0.000 0.223 26 S C 0.355 174.971 174.600 0.027 0.000 0.963 26 S CA 0.726 58.944 58.200 0.031 0.000 0.932 26 S CB -0.683 62.533 63.200 0.026 0.000 0.775 26 S HN 1.210 nan 8.310 nan 0.000 0.531 27 Q N -0.746 119.074 119.800 0.032 0.000 2.849 27 Q HA 0.225 4.565 4.340 0.001 0.000 0.267 27 Q C -1.097 174.928 176.000 0.041 0.000 0.957 27 Q CA -0.600 55.220 55.803 0.028 0.000 0.856 27 Q CB 0.045 28.797 28.738 0.023 0.000 1.740 27 Q HN 0.039 nan 8.270 nan 0.000 0.441 28 S N 0.356 116.077 115.700 0.035 0.000 3.116 28 S HA 0.000 4.471 4.470 0.001 0.000 0.367 28 S C 0.704 175.348 174.600 0.074 0.000 1.202 28 S CA 0.777 59.007 58.200 0.051 0.000 1.018 28 S CB -0.254 62.968 63.200 0.038 0.000 0.726 28 S HN 1.035 nan 8.310 nan 0.000 0.506 29 V N 2.864 122.857 119.914 0.131 0.000 3.176 29 V HA 0.405 4.526 4.120 0.001 0.000 0.332 29 V C 0.880 177.108 176.094 0.223 0.000 1.414 29 V CA 0.278 62.656 62.300 0.130 0.000 1.133 29 V CB -1.053 30.820 31.823 0.083 0.000 1.088 29 V HN 0.978 nan 8.190 nan 0.000 0.473 30 S N 1.554 117.385 115.700 0.217 0.000 4.054 30 S HA -0.309 4.162 4.470 0.001 0.000 0.618 30 S C 1.077 175.821 174.600 0.240 0.000 2.026 30 S CA 1.901 60.242 58.200 0.235 0.000 4.205 30 S CB -1.474 61.942 63.200 0.360 0.000 0.233 30 S HN 1.033 nan 8.310 nan 0.000 0.612 31 S N 0.713 116.442 115.700 0.048 0.000 2.651 31 S HA 0.367 4.837 4.470 0.001 0.000 0.246 31 S C -0.796 173.532 174.600 -0.453 0.000 1.039 31 S CA -0.188 57.946 58.200 -0.110 0.000 1.013 31 S CB 0.119 63.227 63.200 -0.154 0.000 0.861 31 S HN 0.498 nan 8.310 nan 0.000 0.485 32 Y N 2.335 122.428 120.300 -0.344 0.000 2.817 32 Y HA 0.506 5.057 4.550 0.001 0.000 0.339 32 Y C -0.056 175.170 175.900 -1.123 0.000 1.281 32 Y CA -0.587 56.970 58.100 -0.905 0.000 1.564 32 Y CB 0.253 38.191 38.460 -0.870 0.000 1.628 32 Y HN 0.170 nan 8.280 nan 0.000 0.489 33 L N 1.890 122.696 121.223 -0.695 0.000 2.464 33 L HA 0.870 5.211 4.340 0.001 0.000 0.266 33 L C -1.165 175.535 176.870 -0.284 0.000 0.965 33 L CA -0.602 53.865 54.840 -0.622 0.000 0.833 33 L CB 1.790 43.144 42.059 -1.175 0.000 1.296 33 L HN 0.348 nan 8.230 nan 0.000 0.405 34 A N 3.759 126.437 122.820 -0.238 0.000 2.413 34 A HA 0.817 5.138 4.320 0.001 0.000 0.307 34 A C -2.158 175.147 177.584 -0.465 0.000 1.087 34 A CA -0.477 51.440 52.037 -0.201 0.000 0.750 34 A CB 1.175 20.096 19.000 -0.131 0.000 1.296 34 A HN 0.689 nan 8.150 nan 0.000 0.423 35 W N 0.352 121.481 121.300 -0.286 0.000 2.587 35 W HA 0.657 5.317 4.660 0.001 0.000 0.324 35 W C -1.180 175.155 176.519 -0.307 0.000 1.040 35 W CA 0.089 57.343 57.345 -0.152 0.000 1.222 35 W CB 1.464 30.902 29.460 -0.036 0.000 1.381 35 W HN 0.600 nan 8.180 nan 0.000 0.483 36 Y N 1.401 121.943 120.300 0.403 0.000 2.446 36 Y HA 0.361 4.912 4.550 0.001 0.000 0.345 36 Y C 0.136 176.165 175.900 0.215 0.000 0.984 36 Y CA -1.306 56.960 58.100 0.276 0.000 1.058 36 Y CB 1.962 40.577 38.460 0.257 0.000 1.220 36 Y HN 0.303 nan 8.280 nan 0.000 0.455 37 Q N 2.695 122.598 119.800 0.171 0.000 2.245 37 Q HA 0.353 4.694 4.340 0.001 0.000 0.256 37 Q C -1.333 174.591 176.000 -0.127 0.000 0.942 37 Q CA -0.860 54.796 55.803 -0.245 0.000 0.896 37 Q CB 1.682 30.250 28.738 -0.284 0.000 1.272 37 Q HN 0.795 nan 8.270 nan 0.000 0.442 38 Q N 3.596 123.257 119.800 -0.232 0.000 2.490 38 Q HA 0.284 4.625 4.340 0.001 0.000 0.255 38 Q C -1.260 174.688 176.000 -0.087 0.000 0.997 38 Q CA -0.409 55.355 55.803 -0.065 0.000 0.709 38 Q CB 1.075 29.873 28.738 0.099 0.000 1.255 38 Q HN 0.533 nan 8.270 nan 0.000 0.486 39 K N 2.766 123.133 120.400 -0.055 0.000 2.230 39 K HA 0.260 4.580 4.320 0.001 0.000 0.253 39 K C -2.292 174.315 176.600 0.012 0.000 1.008 39 K CA -1.295 54.987 56.287 -0.007 0.000 0.910 39 K CB 0.200 32.709 32.500 0.015 0.000 0.994 39 K HN 0.403 nan 8.250 nan 0.000 0.495 40 P HA 0.085 nan 4.420 nan 0.000 0.284 40 P C 0.465 177.778 177.300 0.021 0.000 1.253 40 P CA -0.031 63.087 63.100 0.030 0.000 0.800 40 P CB 1.311 33.037 31.700 0.042 0.000 0.961 41 G N 1.564 110.372 108.800 0.014 0.000 2.412 41 G HA2 -0.273 3.688 3.960 0.001 0.000 0.252 41 G HA3 -0.273 3.688 3.960 0.001 0.000 0.252 41 G C 0.343 175.244 174.900 0.002 0.000 1.038 41 G CA 0.089 45.193 45.100 0.006 0.000 0.628 41 G HN 0.632 nan 8.290 nan 0.000 0.531 42 Q N 0.587 120.390 119.800 0.005 0.000 2.317 42 Q HA 0.621 4.962 4.340 0.001 0.000 0.229 42 Q C 0.247 176.242 176.000 -0.007 0.000 0.984 42 Q CA 0.254 56.057 55.803 0.001 0.000 0.911 42 Q CB 1.517 30.259 28.738 0.008 0.000 1.217 42 Q HN 0.743 nan 8.270 nan 0.000 0.501 43 A N 2.357 125.170 122.820 -0.012 0.000 2.317 43 A HA 0.609 4.930 4.320 0.001 0.000 0.327 43 A C -2.250 175.323 177.584 -0.019 0.000 1.178 43 A CA -1.430 50.591 52.037 -0.026 0.000 0.817 43 A CB 0.269 19.248 19.000 -0.034 0.000 1.189 43 A HN 0.435 nan 8.150 nan 0.000 0.489 44 P HA 0.292 nan 4.420 nan 0.000 0.267 44 P C -0.500 176.828 177.300 0.047 0.000 1.201 44 P CA 0.105 63.209 63.100 0.007 0.000 0.775 44 P CB 0.337 32.010 31.700 -0.046 0.000 0.854 45 R N 1.087 121.662 120.500 0.126 0.000 2.725 45 R HA 0.635 4.975 4.340 0.001 0.000 0.277 45 R C -1.194 175.286 176.300 0.299 0.000 0.987 45 R CA -1.251 54.946 56.100 0.162 0.000 0.901 45 R CB 0.697 31.039 30.300 0.071 0.000 1.207 45 R HN 0.232 nan 8.270 nan 0.000 0.463 46 L N 2.683 124.080 121.223 0.290 0.000 2.453 46 L HA 0.158 4.498 4.340 0.001 0.000 0.272 46 L C -0.048 176.839 176.870 0.029 0.000 1.182 46 L CA 0.260 55.178 54.840 0.129 0.000 0.858 46 L CB 0.644 42.763 42.059 0.100 0.000 1.120 46 L HN 0.871 nan 8.230 nan 0.000 0.474 47 L N 4.581 125.787 121.223 -0.028 0.000 2.519 47 L HA 0.316 4.657 4.340 0.001 0.000 0.194 47 L C -0.114 176.760 176.870 0.006 0.000 1.072 47 L CA -0.013 54.785 54.840 -0.070 0.000 0.845 47 L CB 0.186 42.181 42.059 -0.106 0.000 1.138 47 L HN 0.442 nan 8.230 nan 0.000 0.487 48 I N -0.529 120.085 120.570 0.073 0.000 2.730 48 I HA 0.315 4.486 4.170 0.001 0.000 0.298 48 I C -1.014 175.200 176.117 0.160 0.000 1.089 48 I CA -0.671 60.691 61.300 0.102 0.000 1.041 48 I CB 1.728 39.826 38.000 0.163 0.000 1.235 48 I HN 0.043 nan 8.210 nan 0.000 0.423 49 Y N 0.507 120.822 120.300 0.025 0.000 2.634 49 Y HA 0.537 5.088 4.550 0.001 0.000 0.340 49 Y C 0.001 175.930 175.900 0.049 0.000 1.058 49 Y CA -1.171 56.950 58.100 0.034 0.000 1.081 49 Y CB 0.821 39.288 38.460 0.012 0.000 1.295 49 Y HN 0.574 nan 8.280 nan 0.000 0.487 50 D N 0.910 121.444 120.400 0.223 0.000 2.782 50 D HA -0.313 4.327 4.640 0.001 0.000 0.231 50 D C 1.232 177.476 176.300 -0.093 0.000 1.163 50 D CA 1.815 55.823 54.000 0.013 0.000 0.680 50 D CB -1.163 39.635 40.800 -0.004 0.000 1.062 50 D HN 1.407 nan 8.370 nan 0.000 0.425 51 A N -1.557 121.230 122.820 -0.054 0.000 2.617 51 A HA -0.396 3.925 4.320 0.001 0.000 0.236 51 A C 1.849 179.482 177.584 0.081 0.000 0.551 51 A CA 3.043 55.080 52.037 -0.000 0.000 1.144 51 A CB -1.921 17.076 19.000 -0.005 0.000 1.384 51 A HN 1.168 nan 8.150 nan 0.000 0.694 52 S N -0.921 114.770 115.700 -0.014 0.000 2.559 52 S HA 0.393 4.864 4.470 0.001 0.000 0.226 52 S C 0.310 174.843 174.600 -0.112 0.000 1.030 52 S CA 0.651 58.834 58.200 -0.028 0.000 0.956 52 S CB -0.034 63.162 63.200 -0.006 0.000 0.900 52 S HN 0.650 nan 8.310 nan 0.000 0.510 53 N N 1.879 120.434 118.700 -0.243 0.000 2.482 53 N HA 0.479 5.220 4.740 0.001 0.000 0.279 53 N C -0.793 174.455 175.510 -0.436 0.000 1.182 53 N CA -0.569 52.254 53.050 -0.378 0.000 0.969 53 N CB 1.012 39.179 38.487 -0.533 0.000 1.201 53 N HN 0.253 nan 8.380 nan 0.000 0.523 54 R N 1.007 121.333 120.500 -0.289 0.000 2.409 54 R HA 0.620 4.961 4.340 0.001 0.000 0.313 54 R C -1.036 175.320 176.300 0.093 0.000 0.953 54 R CA -0.710 55.347 56.100 -0.071 0.000 0.849 54 R CB 0.800 31.091 30.300 -0.014 0.000 1.171 54 R HN 0.678 nan 8.270 nan 0.000 0.458 55 A N 3.111 126.060 122.820 0.215 0.000 2.498 55 A HA 0.207 4.528 4.320 0.001 0.000 0.239 55 A C -0.033 177.637 177.584 0.143 0.000 1.068 55 A CA 0.026 52.231 52.037 0.280 0.000 0.766 55 A CB 0.275 19.392 19.000 0.196 0.000 1.003 55 A HN 0.780 nan 8.150 nan 0.000 0.497 56 T N 1.056 115.683 114.554 0.122 0.000 2.907 56 T HA 0.513 4.864 4.350 0.001 0.000 0.298 56 T C 1.475 176.209 174.700 0.057 0.000 1.017 56 T CA 0.488 62.636 62.100 0.080 0.000 1.118 56 T CB 1.199 70.106 68.868 0.066 0.000 0.948 56 T HN 2.097 nan 8.240 nan 0.000 0.531 57 G N 1.759 110.590 108.800 0.053 0.000 2.659 57 G HA2 -0.227 3.734 3.960 0.001 0.000 0.212 57 G HA3 -0.227 3.734 3.960 0.001 0.000 0.212 57 G C 0.032 174.967 174.900 0.058 0.000 1.226 57 G CA -0.480 44.648 45.100 0.048 0.000 0.739 57 G HN 0.692 nan 8.290 nan 0.000 0.528 58 I N 4.771 125.375 120.570 0.057 0.000 2.587 58 I HA 0.335 4.506 4.170 0.001 0.000 0.284 58 I C -1.529 174.665 176.117 0.127 0.000 1.134 58 I CA -1.907 59.429 61.300 0.060 0.000 1.410 58 I CB 0.474 38.467 38.000 -0.011 0.000 1.392 58 I HN 0.031 nan 8.210 nan 0.000 0.545 59 P HA -0.040 nan 4.420 nan 0.000 0.264 59 P C 0.064 177.498 177.300 0.223 0.000 1.179 59 P CA 0.049 63.283 63.100 0.223 0.000 0.763 59 P CB 0.575 32.438 31.700 0.272 0.000 0.806 60 A N 3.929 126.809 122.820 0.100 0.000 2.252 60 A HA -0.084 4.236 4.320 0.001 0.000 0.207 60 A C 1.699 179.281 177.584 -0.002 0.000 1.194 60 A CA 0.313 52.383 52.037 0.055 0.000 0.809 60 A CB -0.798 18.217 19.000 0.025 0.000 0.814 60 A HN 0.633 nan 8.150 nan 0.000 0.482 61 R N -1.661 118.799 120.500 -0.066 0.000 2.297 61 R HA 0.159 4.500 4.340 0.001 0.000 0.197 61 R C -0.770 175.333 176.300 -0.328 0.000 0.943 61 R CA -0.020 55.944 56.100 -0.226 0.000 1.038 61 R CB -0.236 29.868 30.300 -0.327 0.000 0.957 61 R HN 0.302 nan 8.270 nan 0.000 0.484 62 F N 2.148 122.050 119.950 -0.080 0.000 2.404 62 F HA 0.329 4.856 4.527 0.001 0.000 0.339 62 F C 0.265 175.996 175.800 -0.116 0.000 1.105 62 F CA -0.348 57.586 58.000 -0.112 0.000 1.087 62 F CB 1.880 40.833 39.000 -0.078 0.000 1.143 62 F HN 0.056 nan 8.300 nan 0.000 0.491 63 S N 1.303 117.019 115.700 0.027 0.000 2.626 63 S HA 0.648 5.119 4.470 0.001 0.000 0.275 63 S C -0.629 173.909 174.600 -0.104 0.000 1.175 63 S CA -0.927 57.251 58.200 -0.037 0.000 0.982 63 S CB 0.770 63.943 63.200 -0.044 0.000 1.093 63 S HN 0.950 nan 8.310 nan 0.000 0.472 64 G N 1.610 110.350 108.800 -0.099 0.000 2.507 64 G HA2 0.658 4.619 3.960 0.001 0.000 0.271 64 G HA3 0.658 4.619 3.960 0.001 0.000 0.271 64 G C -0.191 174.712 174.900 0.004 0.000 1.189 64 G CA -0.152 44.894 45.100 -0.089 0.000 0.859 64 G HN 1.817 nan 8.290 nan 0.000 0.542 65 S N -1.242 114.508 115.700 0.082 0.000 2.565 65 S HA 0.872 5.342 4.470 0.001 0.000 0.269 65 S C -0.245 174.466 174.600 0.184 0.000 1.153 65 S CA 0.097 58.353 58.200 0.094 0.000 0.835 65 S CB 1.576 64.790 63.200 0.023 0.000 1.122 65 S HN 2.637 nan 8.310 nan 0.000 0.462 66 G N 0.061 108.925 108.800 0.106 0.000 2.570 66 G HA2 0.419 4.380 3.960 0.001 0.000 0.686 66 G HA3 0.419 4.380 3.960 0.001 0.000 0.686 66 G C -0.578 174.305 174.900 -0.029 0.000 1.257 66 G CA -0.165 44.930 45.100 -0.009 0.000 0.846 66 G HN 2.009 nan 8.290 nan 0.000 0.627 67 S N -0.685 114.849 115.700 -0.278 0.000 2.547 67 S HA 0.868 5.339 4.470 0.001 0.000 0.270 67 S C 1.059 175.497 174.600 -0.271 0.000 1.150 67 S CA 1.307 59.414 58.200 -0.156 0.000 0.850 67 S CB 1.092 64.281 63.200 -0.019 0.000 1.118 67 S HN 3.000 nan 8.310 nan 0.000 0.461 68 G N 2.276 111.023 108.800 -0.087 0.000 4.890 68 G HA2 -0.258 3.702 3.960 0.001 0.000 0.221 68 G HA3 -0.258 3.702 3.960 0.001 0.000 0.221 68 G C 0.766 175.631 174.900 -0.058 0.000 1.472 68 G CA 1.226 46.297 45.100 -0.048 0.000 0.962 68 G HN 1.738 nan 8.290 nan 0.000 0.671 69 T N 0.359 114.763 114.554 -0.249 0.000 3.252 69 T HA 0.368 4.718 4.350 0.001 0.000 0.295 69 T C -0.336 174.191 174.700 -0.288 0.000 0.897 69 T CA 1.067 63.077 62.100 -0.150 0.000 0.905 69 T CB 0.142 68.979 68.868 -0.051 0.000 1.202 69 T HN 0.453 nan 8.240 nan 0.000 0.592 70 E N 0.558 120.356 120.200 -0.669 0.000 2.246 70 E HA 0.550 4.901 4.350 0.001 0.000 0.266 70 E C -1.722 174.437 176.600 -0.736 0.000 0.880 70 E CA -0.506 55.614 56.400 -0.467 0.000 0.762 70 E CB 1.734 31.293 29.700 -0.234 0.000 1.180 70 E HN 0.271 nan 8.360 nan 0.000 0.416 71 F N 0.068 120.099 119.950 0.135 0.000 2.613 71 F HA 0.517 5.044 4.527 0.001 0.000 0.314 71 F C 0.029 175.999 175.800 0.284 0.000 1.075 71 F CA -0.641 57.496 58.000 0.229 0.000 0.945 71 F CB 2.517 41.706 39.000 0.313 0.000 1.310 71 F HN 0.081 nan 8.300 nan 0.000 0.467 72 T N 2.503 117.310 114.554 0.422 0.000 3.071 72 T HA 0.434 4.785 4.350 0.001 0.000 0.311 72 T C -1.542 173.022 174.700 -0.227 0.000 1.042 72 T CA -0.440 61.726 62.100 0.110 0.000 1.028 72 T CB 1.670 70.551 68.868 0.021 0.000 1.068 72 T HN 0.475 nan 8.240 nan 0.000 0.451 73 L N 3.251 124.011 121.223 -0.771 0.000 2.334 73 L HA 0.746 5.087 4.340 0.001 0.000 0.277 73 L C -0.361 176.228 176.870 -0.468 0.000 1.075 73 L CA 0.341 54.630 54.840 -0.919 0.000 0.804 73 L CB 1.281 42.424 42.059 -1.528 0.000 1.174 73 L HN 0.672 nan 8.230 nan 0.000 0.438 74 T N 6.283 120.646 114.554 -0.318 0.000 2.864 74 T HA 0.515 4.865 4.350 0.001 0.000 0.299 74 T C -0.231 174.328 174.700 -0.235 0.000 1.011 74 T CA -0.172 61.788 62.100 -0.233 0.000 0.975 74 T CB 0.468 69.237 68.868 -0.166 0.000 0.962 74 T HN 0.429 nan 8.240 nan 0.000 0.448 75 I N 2.837 123.235 120.570 -0.288 0.000 2.301 75 I HA 0.195 4.366 4.170 0.001 0.000 0.292 75 I C 1.611 177.540 176.117 -0.314 0.000 1.046 75 I CA -0.613 60.440 61.300 -0.412 0.000 1.282 75 I CB 1.136 38.839 38.000 -0.495 0.000 1.409 75 I HN 0.679 nan 8.210 nan 0.000 0.484 76 S N 2.892 118.417 115.700 -0.292 0.000 2.387 76 S HA -0.082 4.389 4.470 0.001 0.000 0.226 76 S C 1.064 175.554 174.600 -0.183 0.000 1.026 76 S CA 0.311 58.392 58.200 -0.199 0.000 0.972 76 S CB 0.030 63.131 63.200 -0.164 0.000 0.814 76 S HN 0.598 nan 8.310 nan 0.000 0.477 77 S N 1.924 117.488 115.700 -0.227 0.000 2.395 77 S HA 0.429 4.900 4.470 0.001 0.000 0.207 77 S C -0.459 174.010 174.600 -0.217 0.000 1.454 77 S CA -0.747 57.346 58.200 -0.179 0.000 1.211 77 S CB -0.165 62.952 63.200 -0.139 0.000 1.093 77 S HN 0.318 nan 8.310 nan 0.000 0.472 78 L N 4.020 125.116 121.223 -0.212 0.000 2.737 78 L HA 0.070 4.411 4.340 0.001 0.000 0.275 78 L C 0.769 177.515 176.870 -0.206 0.000 1.179 78 L CA 0.981 55.649 54.840 -0.287 0.000 0.970 78 L CB -0.568 41.341 42.059 -0.250 0.000 1.268 78 L HN 0.714 nan 8.230 nan 0.000 0.485 79 Q N 1.590 121.248 119.800 -0.237 0.000 2.199 79 Q HA 0.242 4.583 4.340 0.001 0.000 0.205 79 Q C 0.941 176.980 176.000 0.066 0.000 1.001 79 Q CA -0.285 55.477 55.803 -0.069 0.000 1.019 79 Q CB 1.255 29.956 28.738 -0.062 0.000 1.132 79 Q HN 0.562 nan 8.270 nan 0.000 0.530 80 S N 0.609 116.400 115.700 0.151 0.000 2.803 80 S HA 0.002 4.473 4.470 0.001 0.000 0.226 80 S C -0.199 174.547 174.600 0.243 0.000 0.962 80 S CA 0.543 58.895 58.200 0.253 0.000 0.968 80 S CB -0.224 63.060 63.200 0.140 0.000 0.786 80 S HN 0.473 nan 8.310 nan 0.000 0.527 81 E N -0.221 120.075 120.200 0.159 0.000 2.603 81 E HA 0.072 4.422 4.350 0.001 0.000 0.218 81 E C 0.244 176.905 176.600 0.102 0.000 0.878 81 E CA 0.012 56.495 56.400 0.139 0.000 1.348 81 E CB 0.329 30.098 29.700 0.115 0.000 1.318 81 E HN 0.127 nan 8.360 nan 0.000 0.673 82 D N 0.157 120.489 120.400 -0.114 0.000 2.349 82 D HA 0.005 4.646 4.640 0.001 0.000 0.215 82 D C -0.312 175.922 176.300 -0.110 0.000 1.016 82 D CA 0.296 54.237 54.000 -0.098 0.000 0.870 82 D CB -0.015 40.606 40.800 -0.299 0.000 0.917 82 D HN 0.124 nan 8.370 nan 0.000 0.524 83 F N 1.384 121.447 119.950 0.188 0.000 2.464 83 F HA 0.489 5.016 4.527 0.001 0.000 0.353 83 F C 0.880 176.768 175.800 0.147 0.000 1.191 83 F CA -0.479 57.622 58.000 0.169 0.000 1.147 83 F CB 0.234 39.298 39.000 0.107 0.000 1.294 83 F HN -0.175 nan 8.300 nan 0.000 0.583 84 A N 1.500 124.485 122.820 0.276 0.000 2.515 84 A HA 0.832 5.153 4.320 0.001 0.000 0.299 84 A C -1.215 176.378 177.584 0.015 0.000 1.179 84 A CA -0.851 51.230 52.037 0.072 0.000 0.656 84 A CB 0.735 19.671 19.000 -0.107 0.000 1.306 84 A HN 0.180 nan 8.150 nan 0.000 0.459 85 V N -0.216 119.607 119.914 -0.151 0.000 2.644 85 V HA 0.534 4.655 4.120 0.001 0.000 0.295 85 V C -1.139 174.679 176.094 -0.460 0.000 1.053 85 V CA -0.135 62.046 62.300 -0.198 0.000 0.987 85 V CB 0.712 32.408 31.823 -0.211 0.000 1.006 85 V HN 0.654 nan 8.190 nan 0.000 0.472 86 Y N 2.432 122.589 120.300 -0.239 0.000 2.346 86 Y HA 0.598 5.149 4.550 0.001 0.000 0.332 86 Y C -0.666 175.156 175.900 -0.131 0.000 0.985 86 Y CA -0.599 57.468 58.100 -0.055 0.000 1.112 86 Y CB 1.649 40.196 38.460 0.145 0.000 1.170 86 Y HN 0.543 nan 8.280 nan 0.000 0.447 87 Y N 2.246 122.780 120.300 0.390 0.000 2.360 87 Y HA 0.527 5.078 4.550 0.001 0.000 0.337 87 Y C 0.466 176.504 175.900 0.230 0.000 1.039 87 Y CA -1.213 57.074 58.100 0.312 0.000 1.109 87 Y CB 1.099 39.728 38.460 0.281 0.000 1.201 87 Y HN 0.696 nan 8.280 nan 0.000 0.458 88 c N 2.311 120.919 118.600 0.014 0.000 2.351 88 c HA 0.780 5.351 4.570 0.001 0.000 0.359 88 c C -0.538 173.468 174.090 -0.140 0.000 1.193 88 c CA -0.601 55.403 56.329 -0.541 0.000 2.270 88 c CB 1.318 43.067 42.510 -1.268 0.000 2.369 88 c HN 0.876 nan 8.230 nan 0.000 0.553 89 Q N 1.763 121.412 119.800 -0.251 0.000 2.295 89 Q HA 0.410 4.751 4.340 0.001 0.000 0.268 89 Q C -1.524 174.339 176.000 -0.228 0.000 1.010 89 Q CA 0.000 55.656 55.803 -0.245 0.000 0.856 89 Q CB 2.255 30.787 28.738 -0.344 0.000 1.349 89 Q HN 1.019 nan 8.270 nan 0.000 0.412 90 Q N 2.311 121.971 119.800 -0.233 0.000 2.214 90 Q HA 0.469 4.810 4.340 0.001 0.000 0.251 90 Q C -0.966 174.997 176.000 -0.061 0.000 0.936 90 Q CA -0.201 55.477 55.803 -0.208 0.000 0.894 90 Q CB 0.797 29.427 28.738 -0.179 0.000 1.252 90 Q HN 0.655 nan 8.270 nan 0.000 0.448 91 Y N -1.067 119.188 120.300 -0.075 0.000 2.750 91 Y HA 0.405 4.956 4.550 0.001 0.000 0.247 91 Y C 0.157 176.027 175.900 -0.050 0.000 1.098 91 Y CA -0.777 57.290 58.100 -0.055 0.000 1.120 91 Y CB 0.029 38.477 38.460 -0.020 0.000 1.210 91 Y HN 0.726 nan 8.280 nan 0.000 0.601 92 D N 1.811 122.122 120.400 -0.148 0.000 2.084 92 D HA -0.063 4.578 4.640 0.001 0.000 0.196 92 D C 0.351 176.585 176.300 -0.110 0.000 0.985 92 D CA 1.605 55.480 54.000 -0.207 0.000 0.826 92 D CB 0.423 41.154 40.800 -0.117 0.000 0.978 92 D HN 0.389 nan 8.370 nan 0.000 0.456 93 K N -1.275 119.108 120.400 -0.029 0.000 2.435 93 K HA 0.236 4.557 4.320 0.001 0.000 0.251 93 K C -1.464 175.197 176.600 0.102 0.000 0.954 93 K CA -0.982 55.331 56.287 0.043 0.000 0.820 93 K CB 1.264 33.788 32.500 0.040 0.000 1.292 93 K HN 0.004 nan 8.250 nan 0.000 0.436 94 W N 4.863 126.145 121.300 -0.030 0.000 2.181 94 W HA 0.138 4.799 4.660 0.001 0.000 0.335 94 W C -1.725 174.783 176.519 -0.018 0.000 1.310 94 W CA -0.655 56.677 57.345 -0.021 0.000 1.226 94 W CB 0.488 29.936 29.460 -0.019 0.000 1.155 94 W HN 0.418 nan 8.180 nan 0.000 0.565 95 P HA 0.234 nan 4.420 nan 0.000 0.279 95 P C -1.045 175.976 177.300 -0.465 0.000 1.276 95 P CA -0.453 62.061 63.100 -0.976 0.000 0.801 95 P CB 0.801 31.857 31.700 -1.073 0.000 1.127 96 L N 0.575 121.525 121.223 -0.455 0.000 2.455 96 L HA 0.307 4.648 4.340 0.001 0.000 0.272 96 L C 0.801 177.488 176.870 -0.304 0.000 1.174 96 L CA 0.042 54.696 54.840 -0.310 0.000 0.869 96 L CB -0.275 41.595 42.059 -0.316 0.000 1.130 96 L HN 0.452 nan 8.230 nan 0.000 0.474 97 T N -0.697 113.687 114.554 -0.284 0.000 2.861 97 T HA 0.651 5.001 4.350 0.001 0.000 0.287 97 T C -0.476 174.063 174.700 -0.268 0.000 1.003 97 T CA -0.666 61.314 62.100 -0.200 0.000 0.977 97 T CB 1.314 70.124 68.868 -0.097 0.000 0.996 97 T HN 0.155 nan 8.240 nan 0.000 0.448 98 F N 0.738 120.656 119.950 -0.054 0.000 2.411 98 F HA 0.702 5.230 4.527 0.001 0.000 0.324 98 F C 1.340 177.146 175.800 0.011 0.000 1.086 98 F CA -0.451 57.533 58.000 -0.028 0.000 1.028 98 F CB 1.129 40.080 39.000 -0.083 0.000 1.284 98 F HN 0.921 nan 8.300 nan 0.000 0.501 99 G N -0.447 108.530 108.800 0.295 0.000 2.437 99 G HA2 0.419 4.379 3.960 0.001 0.000 0.319 99 G HA3 0.419 4.379 3.960 0.001 0.000 0.319 99 G C 0.827 175.908 174.900 0.302 0.000 1.158 99 G CA -0.345 44.888 45.100 0.223 0.000 0.899 99 G HN 0.890 nan 8.290 nan 0.000 0.502 100 G N -0.585 108.343 108.800 0.213 0.000 2.450 100 G HA2 0.390 4.351 3.960 0.001 0.000 0.220 100 G HA3 0.390 4.351 3.960 0.001 0.000 0.220 100 G C 1.100 176.157 174.900 0.260 0.000 1.130 100 G CA 1.100 46.324 45.100 0.206 0.000 0.760 100 G HN 2.084 nan 8.290 nan 0.000 0.557 101 G N -2.544 106.374 108.800 0.197 0.000 2.690 101 G HA2 0.178 4.138 3.960 0.001 0.000 0.686 101 G HA3 0.178 4.138 3.960 0.001 0.000 0.686 101 G C -0.595 174.308 174.900 0.006 0.000 1.277 101 G CA -0.258 44.832 45.100 -0.016 0.000 0.799 101 G HN 0.656 nan 8.290 nan 0.000 0.613 102 T N 1.404 115.960 114.554 0.003 0.000 2.840 102 T HA 0.518 4.869 4.350 0.001 0.000 0.287 102 T C 0.103 174.864 174.700 0.102 0.000 0.991 102 T CA -0.549 61.602 62.100 0.086 0.000 0.964 102 T CB 1.389 70.346 68.868 0.148 0.000 0.954 102 T HN 0.700 nan 8.240 nan 0.000 0.438 103 K N 3.665 124.124 120.400 0.097 0.000 2.262 103 K HA 0.502 4.822 4.320 0.001 0.000 0.282 103 K C -0.669 176.044 176.600 0.188 0.000 1.066 103 K CA -0.503 55.864 56.287 0.133 0.000 0.901 103 K CB 0.624 33.186 32.500 0.102 0.000 1.089 103 K HN 0.316 nan 8.250 nan 0.000 0.476 104 V N 5.264 125.332 119.914 0.257 0.000 2.368 104 V HA 0.116 4.236 4.120 0.001 0.000 0.266 104 V C 0.207 176.525 176.094 0.374 0.000 1.045 104 V CA -0.236 62.227 62.300 0.270 0.000 0.899 104 V CB 0.871 32.826 31.823 0.221 0.000 1.006 104 V HN 0.876 nan 8.190 nan 0.000 0.470 105 E N 4.396 124.792 120.200 0.328 0.000 2.961 105 E HA 0.616 4.967 4.350 0.001 0.000 0.254 105 E C -0.745 176.017 176.600 0.270 0.000 1.192 105 E CA -0.828 55.752 56.400 0.301 0.000 1.069 105 E CB 1.364 31.230 29.700 0.277 0.000 1.338 105 E HN 0.487 nan 8.360 nan 0.000 0.596 106 I N 0.568 121.173 120.570 0.059 0.000 2.603 106 I HA 0.295 4.466 4.170 0.001 0.000 0.300 106 I C -0.459 175.674 176.117 0.026 0.000 1.017 106 I CA -0.972 60.260 61.300 -0.113 0.000 1.098 106 I CB 1.778 39.477 38.000 -0.502 0.000 1.279 106 I HN 0.232 nan 8.210 nan 0.000 0.437 107 K N 5.741 126.137 120.400 -0.007 0.000 2.268 107 K HA 0.343 4.664 4.320 0.001 0.000 0.276 107 K C -0.509 175.961 176.600 -0.216 0.000 1.080 107 K CA -0.429 55.835 56.287 -0.039 0.000 0.910 107 K CB 0.759 33.279 32.500 0.034 0.000 1.163 107 K HN 0.539 nan 8.250 nan 0.000 0.465 108 R N 1.990 122.185 120.500 -0.508 0.000 2.797 108 R HA 0.325 4.666 4.340 0.001 0.000 0.251 108 R C -0.653 175.370 176.300 -0.461 0.000 1.107 108 R CA -0.575 55.208 56.100 -0.529 0.000 1.084 108 R CB 1.433 31.310 30.300 -0.706 0.000 1.205 108 R HN 0.727 nan 8.270 nan 0.000 0.515 109 T N 0.281 114.668 114.554 -0.279 0.000 2.907 109 T HA 0.152 4.503 4.350 0.001 0.000 0.298 109 T C 0.143 174.784 174.700 -0.098 0.000 1.017 109 T CA -0.541 61.473 62.100 -0.143 0.000 1.118 109 T CB 0.550 69.376 68.868 -0.071 0.000 0.948 109 T HN 0.269 nan 8.240 nan 0.000 0.531 110 V N 3.951 123.898 119.914 0.054 0.000 2.726 110 V HA 0.338 4.459 4.120 0.001 0.000 0.304 110 V C 0.915 177.112 176.094 0.172 0.000 1.115 110 V CA 0.868 63.289 62.300 0.201 0.000 1.264 110 V CB -0.973 30.947 31.823 0.162 0.000 0.867 110 V HN 1.168 nan 8.190 nan 0.000 0.498 111 A N 4.528 127.515 122.820 0.278 0.000 2.498 111 A HA 0.924 5.245 4.320 0.001 0.000 0.298 111 A C -0.287 177.470 177.584 0.288 0.000 1.075 111 A CA -0.238 51.929 52.037 0.218 0.000 0.714 111 A CB 1.872 20.971 19.000 0.165 0.000 1.299 111 A HN 1.458 nan 8.150 nan 0.000 0.407 112 A N 2.685 125.616 122.820 0.185 0.000 2.288 112 A HA 0.814 5.135 4.320 0.001 0.000 0.320 112 A C -2.577 175.048 177.584 0.068 0.000 1.217 112 A CA -1.775 50.353 52.037 0.152 0.000 0.840 112 A CB 0.233 19.301 19.000 0.113 0.000 1.179 112 A HN 0.596 nan 8.150 nan 0.000 0.504 113 P HA 0.128 nan 4.420 nan 0.000 0.269 113 P C -0.104 177.193 177.300 -0.005 0.000 1.209 113 P CA 0.180 63.296 63.100 0.027 0.000 0.776 113 P CB 0.946 32.527 31.700 -0.198 0.000 0.876 114 S N 1.415 117.135 115.700 0.034 0.000 2.462 114 S HA 0.473 4.944 4.470 0.001 0.000 0.294 114 S C -0.181 174.303 174.600 -0.193 0.000 1.144 114 S CA -0.727 57.413 58.200 -0.100 0.000 1.088 114 S CB 0.713 63.878 63.200 -0.059 0.000 1.009 114 S HN 0.210 nan 8.310 nan 0.000 0.484 115 V N 3.759 123.447 119.914 -0.377 0.000 2.532 115 V HA 0.635 4.756 4.120 0.001 0.000 0.295 115 V C -0.800 174.923 176.094 -0.619 0.000 1.041 115 V CA -0.580 61.532 62.300 -0.313 0.000 0.926 115 V CB 0.489 32.188 31.823 -0.206 0.000 0.992 115 V HN 0.886 nan 8.190 nan 0.000 0.457 116 F N 3.450 123.385 119.950 -0.026 0.000 2.599 116 F HA 0.687 5.215 4.527 0.001 0.000 0.311 116 F C -0.277 175.427 175.800 -0.161 0.000 1.076 116 F CA -0.678 57.245 58.000 -0.128 0.000 0.937 116 F CB 2.012 40.934 39.000 -0.130 0.000 1.282 116 F HN 0.303 nan 8.300 nan 0.000 0.460 117 I N 1.788 122.283 120.570 -0.126 0.000 2.545 117 I HA 0.573 4.744 4.170 0.001 0.000 0.292 117 I C -1.771 174.112 176.117 -0.390 0.000 1.040 117 I CA -0.652 60.613 61.300 -0.059 0.000 1.068 117 I CB 1.497 39.589 38.000 0.153 0.000 1.251 117 I HN 0.456 nan 8.210 nan 0.000 0.424 118 F N 7.852 127.893 119.950 0.151 0.000 2.507 118 F HA 0.532 5.059 4.527 0.001 0.000 0.328 118 F C -2.206 173.558 175.800 -0.060 0.000 1.136 118 F CA -1.960 56.049 58.000 0.014 0.000 0.930 118 F CB 1.586 40.595 39.000 0.016 0.000 1.166 118 F HN 0.241 nan 8.300 nan 0.000 0.436 119 P HA 0.287 nan 4.420 nan 0.000 0.276 119 P C -2.688 174.516 177.300 -0.159 0.000 1.252 119 P CA -1.603 61.298 63.100 -0.332 0.000 0.802 119 P CB 0.444 31.752 31.700 -0.654 0.000 1.035 120 P HA 0.042 nan 4.420 nan 0.000 0.270 120 P C 0.019 177.229 177.300 -0.150 0.000 1.227 120 P CA 0.297 63.250 63.100 -0.245 0.000 0.788 120 P CB 0.158 31.565 31.700 -0.489 0.000 0.926 121 S N -0.359 115.277 115.700 -0.107 0.000 2.578 121 S HA 0.299 4.770 4.470 0.001 0.000 0.301 121 S C 0.586 175.163 174.600 -0.039 0.000 1.091 121 S CA -0.593 57.572 58.200 -0.059 0.000 1.032 121 S CB 1.092 64.263 63.200 -0.048 0.000 1.064 121 S HN 0.239 nan 8.310 nan 0.000 0.508 122 D N 1.177 121.571 120.400 -0.011 0.000 2.228 122 D HA -0.145 4.496 4.640 0.001 0.000 0.203 122 D C 1.510 177.807 176.300 -0.006 0.000 0.988 122 D CA 1.545 55.548 54.000 0.005 0.000 0.864 122 D CB -0.207 40.602 40.800 0.015 0.000 0.928 122 D HN 0.882 nan 8.370 nan 0.000 0.469 123 E N 0.182 120.372 120.200 -0.017 0.000 2.153 123 E HA -0.204 4.147 4.350 0.001 0.000 0.194 123 E C 1.968 178.552 176.600 -0.027 0.000 0.988 123 E CA 0.865 57.252 56.400 -0.020 0.000 0.811 123 E CB 0.121 29.807 29.700 -0.025 0.000 0.746 123 E HN 0.279 nan 8.360 nan 0.000 0.466 124 Q N -0.126 119.650 119.800 -0.040 0.000 2.123 124 Q HA -0.034 4.307 4.340 0.001 0.000 0.196 124 Q C 2.301 178.277 176.000 -0.041 0.000 0.958 124 Q CA 0.400 56.172 55.803 -0.050 0.000 0.841 124 Q CB 0.105 28.796 28.738 -0.079 0.000 0.915 124 Q HN 0.342 nan 8.270 nan 0.000 0.455 125 L N 1.005 122.207 121.223 -0.034 0.000 2.042 125 L HA -0.190 4.150 4.340 0.001 0.000 0.210 125 L C 2.312 179.188 176.870 0.011 0.000 1.076 125 L CA 1.209 56.046 54.840 -0.004 0.000 0.749 125 L CB -0.345 41.735 42.059 0.035 0.000 0.893 125 L HN 0.191 nan 8.230 nan 0.000 0.432 126 K N -0.421 119.983 120.400 0.006 0.000 2.640 126 K HA -0.111 4.210 4.320 0.001 0.000 0.193 126 K C 0.578 177.181 176.600 0.005 0.000 1.036 126 K CA 0.651 56.943 56.287 0.008 0.000 0.962 126 K CB 0.088 32.590 32.500 0.003 0.000 0.791 126 K HN 0.168 nan 8.250 nan 0.000 0.491 127 S N -2.243 113.459 115.700 0.002 0.000 2.927 127 S HA 0.198 4.668 4.470 0.001 0.000 0.246 127 S C 0.315 174.915 174.600 -0.000 0.000 0.907 127 S CA 0.021 58.221 58.200 -0.000 0.000 1.326 127 S CB 1.493 64.689 63.200 -0.007 0.000 1.216 127 S HN 0.547 nan 8.310 nan 0.000 0.652 128 G N 1.463 110.266 108.800 0.005 0.000 2.491 128 G HA2 -0.213 3.748 3.960 0.001 0.000 0.203 128 G HA3 -0.213 3.748 3.960 0.001 0.000 0.203 128 G C 0.180 175.082 174.900 0.003 0.000 1.052 128 G CA 0.068 45.173 45.100 0.009 0.000 0.675 128 G HN 0.521 nan 8.290 nan 0.000 0.504 129 T N 0.725 115.267 114.554 -0.018 0.000 2.912 129 T HA 0.809 5.159 4.350 0.001 0.000 0.280 129 T C 0.053 174.705 174.700 -0.080 0.000 0.989 129 T CA 0.395 62.471 62.100 -0.039 0.000 0.995 129 T CB 2.032 70.875 68.868 -0.043 0.000 1.077 129 T HN 1.671 nan 8.240 nan 0.000 0.531 130 A N 0.723 123.467 122.820 -0.126 0.000 2.486 130 A HA 0.715 5.036 4.320 0.001 0.000 0.300 130 A C -0.698 176.750 177.584 -0.226 0.000 1.048 130 A CA -0.818 51.071 52.037 -0.246 0.000 0.696 130 A CB 1.557 20.299 19.000 -0.429 0.000 1.278 130 A HN 0.643 nan 8.150 nan 0.000 0.405 131 S N 0.813 116.376 115.700 -0.229 0.000 2.707 131 S HA 0.527 4.998 4.470 0.001 0.000 0.303 131 S C -0.548 173.950 174.600 -0.169 0.000 1.132 131 S CA -0.505 57.590 58.200 -0.175 0.000 1.046 131 S CB 1.320 64.458 63.200 -0.103 0.000 1.004 131 S HN 0.762 nan 8.310 nan 0.000 0.483 132 V N 3.198 122.997 119.914 -0.191 0.000 2.439 132 V HA 0.501 4.621 4.120 0.001 0.000 0.282 132 V C -0.112 176.087 176.094 0.175 0.000 1.039 132 V CA -0.714 61.554 62.300 -0.054 0.000 0.913 132 V CB 1.224 32.955 31.823 -0.153 0.000 0.983 132 V HN 0.638 nan 8.190 nan 0.000 0.460 133 V N 3.886 124.003 119.914 0.338 0.000 2.384 133 V HA 0.331 4.451 4.120 0.001 0.000 0.287 133 V C -0.072 176.338 176.094 0.527 0.000 1.020 133 V CA -0.425 62.117 62.300 0.403 0.000 0.850 133 V CB 1.606 33.587 31.823 0.263 0.000 0.987 133 V HN 1.030 nan 8.190 nan 0.000 0.436 134 c N 6.900 125.791 118.600 0.485 0.000 2.303 134 c HA 0.721 5.292 4.570 0.001 0.000 0.326 134 c C -0.207 174.047 174.090 0.273 0.000 1.285 134 c CA -0.559 55.941 56.329 0.284 0.000 1.675 134 c CB 0.373 42.870 42.510 -0.022 0.000 2.289 134 c HN 0.815 nan 8.230 nan 0.000 0.512 135 L N 8.220 129.644 121.223 0.334 0.000 2.301 135 L HA 0.541 4.882 4.340 0.001 0.000 0.278 135 L C -0.596 176.471 176.870 0.330 0.000 1.022 135 L CA 0.022 55.068 54.840 0.343 0.000 0.854 135 L CB 0.556 42.874 42.059 0.432 0.000 1.226 135 L HN 0.563 nan 8.230 nan 0.000 0.429 136 L N 4.360 125.738 121.223 0.260 0.000 2.331 136 L HA 0.397 4.737 4.340 0.001 0.000 0.278 136 L C 0.168 177.263 176.870 0.374 0.000 1.106 136 L CA -0.110 54.898 54.840 0.280 0.000 0.824 136 L CB 0.548 42.757 42.059 0.251 0.000 1.142 136 L HN 0.688 nan 8.230 nan 0.000 0.443 137 N N 2.969 121.879 118.700 0.349 0.000 2.314 137 N HA 0.162 4.903 4.740 0.001 0.000 0.294 137 N C -0.764 174.856 175.510 0.184 0.000 1.029 137 N CA -0.571 52.636 53.050 0.262 0.000 0.845 137 N CB 1.219 39.910 38.487 0.340 0.000 1.321 137 N HN 0.572 nan 8.380 nan 0.000 0.481 138 N N 1.815 120.526 118.700 0.020 0.000 2.667 138 N HA -0.219 4.521 4.740 0.001 0.000 0.263 138 N C -0.990 174.538 175.510 0.030 0.000 1.038 138 N CA 0.990 54.017 53.050 -0.038 0.000 0.749 138 N CB -1.548 36.948 38.487 0.015 0.000 0.892 138 N HN 0.435 nan 8.380 nan 0.000 0.546 139 F N -1.632 118.339 119.950 0.035 0.000 2.585 139 F HA 0.869 5.396 4.527 0.001 0.000 0.350 139 F C -0.150 175.789 175.800 0.232 0.000 1.074 139 F CA -1.520 56.491 58.000 0.018 0.000 1.032 139 F CB 1.165 39.978 39.000 -0.312 0.000 1.330 139 F HN 0.058 nan 8.300 nan 0.000 0.495 140 Y N 0.836 121.467 120.300 0.553 0.000 2.465 140 Y HA 0.426 4.976 4.550 0.001 0.000 0.323 140 Y C -3.062 173.145 175.900 0.512 0.000 1.191 140 Y CA -1.969 56.420 58.100 0.482 0.000 1.082 140 Y CB 2.007 40.585 38.460 0.196 0.000 1.334 140 Y HN 0.553 nan 8.280 nan 0.000 0.449 141 P HA 0.207 nan 4.420 nan 0.000 0.277 141 P C 0.064 177.459 177.300 0.158 0.000 1.271 141 P CA -0.210 62.593 63.100 -0.494 0.000 0.795 141 P CB 0.994 32.443 31.700 -0.418 0.000 1.101 142 R N 0.147 120.665 120.500 0.030 0.000 2.105 142 R HA -0.116 4.224 4.340 0.001 0.000 0.239 142 R C 0.681 177.075 176.300 0.157 0.000 1.135 142 R CA 1.094 57.209 56.100 0.024 0.000 0.967 142 R CB -0.719 29.230 30.300 -0.585 0.000 0.861 142 R HN 0.439 nan 8.270 nan 0.000 0.442 143 E N 1.039 121.256 120.200 0.028 0.000 2.417 143 E HA 0.238 4.589 4.350 0.001 0.000 0.261 143 E C -1.106 175.497 176.600 0.005 0.000 1.000 143 E CA 0.266 56.663 56.400 -0.005 0.000 0.919 143 E CB 0.721 30.391 29.700 -0.050 0.000 0.955 143 E HN 0.493 nan 8.360 nan 0.000 0.455 144 A N 4.724 127.527 122.820 -0.029 0.000 2.612 144 A HA 0.490 4.811 4.320 0.001 0.000 0.293 144 A C -1.340 176.202 177.584 -0.071 0.000 1.075 144 A CA -0.787 51.205 52.037 -0.076 0.000 0.680 144 A CB 1.814 20.645 19.000 -0.282 0.000 1.279 144 A HN 0.500 nan 8.150 nan 0.000 0.411 145 K N 1.388 121.740 120.400 -0.079 0.000 2.621 145 K HA 0.490 4.811 4.320 0.001 0.000 0.233 145 K C -1.831 174.721 176.600 -0.079 0.000 0.972 145 K CA -0.268 55.983 56.287 -0.060 0.000 0.988 145 K CB 1.574 34.045 32.500 -0.047 0.000 1.187 145 K HN 0.698 nan 8.250 nan 0.000 0.471 146 V N 4.947 124.813 119.914 -0.081 0.000 2.350 146 V HA 0.330 4.451 4.120 0.001 0.000 0.276 146 V C -0.839 175.178 176.094 -0.129 0.000 1.028 146 V CA -0.265 61.956 62.300 -0.131 0.000 0.860 146 V CB 1.421 33.157 31.823 -0.145 0.000 0.990 146 V HN 0.750 nan 8.190 nan 0.000 0.453 147 Q N 5.134 124.840 119.800 -0.156 0.000 2.274 147 Q HA 0.418 4.758 4.340 0.001 0.000 0.260 147 Q C -1.465 174.446 176.000 -0.148 0.000 0.974 147 Q CA -0.389 55.363 55.803 -0.086 0.000 0.876 147 Q CB 2.437 31.151 28.738 -0.040 0.000 1.297 147 Q HN 0.822 nan 8.270 nan 0.000 0.446 148 W N 1.753 123.061 121.300 0.012 0.000 2.469 148 W HA 0.404 5.064 4.660 0.001 0.000 0.320 148 W C -0.293 176.224 176.519 -0.004 0.000 1.086 148 W CA -0.417 56.940 57.345 0.021 0.000 1.211 148 W CB 1.406 30.889 29.460 0.038 0.000 1.298 148 W HN 0.273 nan 8.180 nan 0.000 0.525 149 K N 2.133 122.741 120.400 0.347 0.000 2.426 149 K HA 0.567 4.888 4.320 0.001 0.000 0.254 149 K C -1.461 175.179 176.600 0.068 0.000 0.936 149 K CA -0.618 55.754 56.287 0.141 0.000 0.801 149 K CB 1.967 34.491 32.500 0.039 0.000 1.139 149 K HN 0.174 nan 8.250 nan 0.000 0.424 150 V N 3.597 123.455 119.914 -0.093 0.000 2.376 150 V HA 0.201 4.322 4.120 0.001 0.000 0.287 150 V C -0.616 175.284 176.094 -0.324 0.000 1.015 150 V CA -0.792 61.286 62.300 -0.370 0.000 0.834 150 V CB 1.465 32.992 31.823 -0.494 0.000 1.001 150 V HN 0.872 nan 8.190 nan 0.000 0.428 151 D N 4.390 124.611 120.400 -0.300 0.000 2.686 151 D HA -0.212 4.429 4.640 0.001 0.000 0.235 151 D C 1.085 177.334 176.300 -0.086 0.000 1.160 151 D CA 1.428 55.346 54.000 -0.137 0.000 0.645 151 D CB -0.825 39.972 40.800 -0.006 0.000 1.039 151 D HN 0.914 nan 8.370 nan 0.000 0.423 152 N N -2.340 116.307 118.700 -0.088 0.000 2.936 152 N HA -0.261 4.480 4.740 0.001 0.000 0.236 152 N C -0.278 175.210 175.510 -0.038 0.000 0.930 152 N CA 1.622 54.641 53.050 -0.052 0.000 0.966 152 N CB -0.881 37.583 38.487 -0.040 0.000 1.090 152 N HN 0.601 nan 8.380 nan 0.000 0.592 153 A N 0.233 123.024 122.820 -0.048 0.000 2.290 153 A HA 0.613 4.934 4.320 0.001 0.000 0.310 153 A C 0.166 177.739 177.584 -0.018 0.000 1.202 153 A CA -0.482 51.537 52.037 -0.031 0.000 0.837 153 A CB 0.734 19.714 19.000 -0.033 0.000 1.139 153 A HN 0.355 nan 8.150 nan 0.000 0.509 154 L N 2.093 123.317 121.223 0.003 0.000 2.456 154 L HA 0.216 4.557 4.340 0.001 0.000 0.272 154 L C 0.103 176.991 176.870 0.029 0.000 1.189 154 L CA 0.716 55.573 54.840 0.028 0.000 0.846 154 L CB 0.567 42.642 42.059 0.027 0.000 1.111 154 L HN 0.720 nan 8.230 nan 0.000 0.475 155 Q N 3.098 122.936 119.800 0.064 0.000 2.351 155 Q HA 0.620 4.961 4.340 0.001 0.000 0.273 155 Q C -1.126 174.917 176.000 0.071 0.000 1.077 155 Q CA -0.676 55.158 55.803 0.052 0.000 0.843 155 Q CB 1.945 30.713 28.738 0.050 0.000 1.367 155 Q HN 0.643 nan 8.270 nan 0.000 0.449 156 S N -1.442 114.285 115.700 0.045 0.000 2.543 156 S HA 0.557 5.028 4.470 0.001 0.000 0.273 156 S C 0.226 174.843 174.600 0.028 0.000 1.152 156 S CA 0.618 58.846 58.200 0.047 0.000 0.910 156 S CB 1.067 64.290 63.200 0.038 0.000 1.105 156 S HN 0.978 nan 8.310 nan 0.000 0.465 157 G N 4.056 112.874 108.800 0.031 0.000 2.241 157 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 157 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 157 G C 0.274 175.176 174.900 0.003 0.000 0.998 157 G CA 0.509 45.620 45.100 0.018 0.000 0.621 157 G HN 1.241 nan 8.290 nan 0.000 0.519 158 N N 0.145 118.837 118.700 -0.014 0.000 2.320 158 N HA 0.418 5.158 4.740 0.001 0.000 0.237 158 N C 0.245 175.708 175.510 -0.079 0.000 1.129 158 N CA 0.342 53.364 53.050 -0.047 0.000 0.854 158 N CB 0.503 38.951 38.487 -0.064 0.000 1.083 158 N HN 0.630 nan 8.380 nan 0.000 0.504 159 S N -0.543 115.141 115.700 -0.027 0.000 2.579 159 S HA 0.359 4.830 4.470 0.001 0.000 0.272 159 S C -1.200 173.433 174.600 0.054 0.000 1.141 159 S CA -0.893 57.306 58.200 -0.002 0.000 0.843 159 S CB 2.430 65.658 63.200 0.047 0.000 1.122 159 S HN 0.180 nan 8.310 nan 0.000 0.468 160 Q N 1.031 120.876 119.800 0.076 0.000 2.294 160 Q HA 0.307 4.648 4.340 0.001 0.000 0.264 160 Q C -1.147 174.914 176.000 0.101 0.000 0.992 160 Q CA -0.272 55.575 55.803 0.074 0.000 0.747 160 Q CB 2.152 30.915 28.738 0.043 0.000 1.262 160 Q HN 0.862 nan 8.270 nan 0.000 0.452 161 E N 1.245 121.505 120.200 0.101 0.000 2.283 161 E HA 0.578 4.929 4.350 0.001 0.000 0.271 161 E C -0.983 175.665 176.600 0.080 0.000 1.031 161 E CA -0.510 55.953 56.400 0.106 0.000 0.868 161 E CB 1.803 31.566 29.700 0.104 0.000 1.094 161 E HN 0.289 nan 8.360 nan 0.000 0.401 162 S N 2.259 118.010 115.700 0.085 0.000 2.614 162 S HA 0.370 4.840 4.470 0.001 0.000 0.275 162 S C -1.442 173.202 174.600 0.073 0.000 1.161 162 S CA -0.756 57.484 58.200 0.066 0.000 0.969 162 S CB 1.293 64.526 63.200 0.056 0.000 1.059 162 S HN 0.409 nan 8.310 nan 0.000 0.482 163 V N 4.580 124.526 119.914 0.053 0.000 2.459 163 V HA 0.588 4.709 4.120 0.001 0.000 0.295 163 V C 0.741 176.860 176.094 0.042 0.000 1.029 163 V CA -0.654 61.674 62.300 0.047 0.000 0.874 163 V CB 1.663 33.488 31.823 0.002 0.000 0.985 163 V HN 1.005 nan 8.190 nan 0.000 0.438 164 T N 1.308 115.895 114.554 0.056 0.000 2.847 164 T HA 0.462 4.812 4.350 0.001 0.000 0.279 164 T C -0.221 174.560 174.700 0.134 0.000 0.984 164 T CA -0.811 61.328 62.100 0.066 0.000 0.988 164 T CB 1.075 69.969 68.868 0.043 0.000 1.040 164 T HN 0.542 nan 8.240 nan 0.000 0.528 165 E N 1.106 121.378 120.200 0.119 0.000 2.283 165 E HA 0.139 4.489 4.350 0.001 0.000 0.278 165 E C 0.126 176.795 176.600 0.115 0.000 1.027 165 E CA -0.336 56.170 56.400 0.175 0.000 0.843 165 E CB 0.580 30.346 29.700 0.111 0.000 1.062 165 E HN 0.610 nan 8.360 nan 0.000 0.401 166 Q N 1.461 121.310 119.800 0.083 0.000 3.520 166 Q HA -0.204 4.137 4.340 0.001 0.000 0.395 166 Q C -0.424 175.489 176.000 -0.146 0.000 1.035 166 Q CA 0.842 56.492 55.803 -0.255 0.000 1.260 166 Q CB 0.056 28.604 28.738 -0.316 0.000 1.061 166 Q HN 0.353 nan 8.270 nan 0.000 0.469 167 D N 0.505 120.807 120.400 -0.162 0.000 2.350 167 D HA 0.017 4.658 4.640 0.001 0.000 0.249 167 D C 0.991 177.226 176.300 -0.109 0.000 1.119 167 D CA 0.412 54.349 54.000 -0.105 0.000 0.886 167 D CB 0.905 41.648 40.800 -0.095 0.000 1.195 167 D HN 0.477 nan 8.370 nan 0.000 0.437 168 S N 2.941 118.597 115.700 -0.073 0.000 2.402 168 S HA -0.182 4.288 4.470 0.001 0.000 0.229 168 S C 1.597 176.155 174.600 -0.070 0.000 1.021 168 S CA 0.801 58.961 58.200 -0.066 0.000 0.974 168 S CB -0.113 63.068 63.200 -0.032 0.000 0.800 168 S HN 0.449 nan 8.310 nan 0.000 0.484 169 K N 1.649 122.011 120.400 -0.062 0.000 2.148 169 K HA -0.024 4.297 4.320 0.001 0.000 0.204 169 K C 0.915 177.471 176.600 -0.074 0.000 1.050 169 K CA 1.438 57.691 56.287 -0.057 0.000 0.942 169 K CB 0.025 32.498 32.500 -0.044 0.000 0.724 169 K HN 0.734 nan 8.250 nan 0.000 0.446 170 D N -2.311 118.031 120.400 -0.097 0.000 2.783 170 D HA 0.059 4.700 4.640 0.001 0.000 0.306 170 D C -0.454 175.747 176.300 -0.165 0.000 1.633 170 D CA -0.081 53.850 54.000 -0.114 0.000 0.796 170 D CB 0.040 40.789 40.800 -0.085 0.000 1.230 170 D HN -0.139 nan 8.370 nan 0.000 0.441 171 S N -0.267 115.311 115.700 -0.203 0.000 3.270 171 S HA -0.190 4.281 4.470 0.001 0.000 0.330 171 S C 0.577 174.967 174.600 -0.350 0.000 1.222 171 S CA 1.541 59.571 58.200 -0.284 0.000 0.971 171 S CB -1.728 61.288 63.200 -0.306 0.000 1.007 171 S HN 0.861 nan 8.310 nan 0.000 0.614 172 T N -1.186 113.188 114.554 -0.299 0.000 2.944 172 T HA 0.681 5.032 4.350 0.001 0.000 0.284 172 T C -0.376 174.063 174.700 -0.435 0.000 1.010 172 T CA -0.672 61.246 62.100 -0.304 0.000 1.025 172 T CB 1.036 69.810 68.868 -0.157 0.000 1.079 172 T HN 0.179 nan 8.240 nan 0.000 0.516 173 Y N 0.301 120.433 120.300 -0.279 0.000 2.328 173 Y HA 0.528 5.078 4.550 0.001 0.000 0.337 173 Y C 0.852 176.230 175.900 -0.870 0.000 1.008 173 Y CA -0.809 57.004 58.100 -0.478 0.000 1.129 173 Y CB 1.735 39.936 38.460 -0.431 0.000 1.185 173 Y HN 0.645 nan 8.280 nan 0.000 0.476 174 S N 4.103 119.626 115.700 -0.295 0.000 2.638 174 S HA 0.734 5.205 4.470 0.001 0.000 0.298 174 S C -1.214 173.375 174.600 -0.019 0.000 1.111 174 S CA -0.783 57.290 58.200 -0.212 0.000 1.027 174 S CB 1.418 64.584 63.200 -0.055 0.000 1.064 174 S HN 0.600 nan 8.310 nan 0.000 0.525 175 L N 1.925 123.244 121.223 0.160 0.000 2.549 175 L HA 0.619 4.959 4.340 0.001 0.000 0.259 175 L C -1.107 175.886 176.870 0.206 0.000 0.934 175 L CA -0.260 54.716 54.840 0.227 0.000 0.865 175 L CB 1.895 44.199 42.059 0.409 0.000 1.352 175 L HN 0.775 nan 8.230 nan 0.000 0.410 176 S N 2.096 117.890 115.700 0.157 0.000 2.513 176 S HA 0.774 5.244 4.470 0.001 0.000 0.299 176 S C -0.757 173.943 174.600 0.166 0.000 1.087 176 S CA -0.578 57.718 58.200 0.160 0.000 1.012 176 S CB 1.899 65.173 63.200 0.124 0.000 1.044 176 S HN 0.680 nan 8.310 nan 0.000 0.485 177 S N 1.473 117.302 115.700 0.214 0.000 2.500 177 S HA 0.749 5.220 4.470 0.001 0.000 0.301 177 S C -1.014 173.813 174.600 0.378 0.000 1.092 177 S CA -0.411 57.958 58.200 0.282 0.000 1.030 177 S CB 1.305 64.687 63.200 0.303 0.000 1.031 177 S HN 0.835 nan 8.310 nan 0.000 0.483 178 T N 4.666 119.394 114.554 0.289 0.000 2.841 178 T HA 0.462 4.812 4.350 0.001 0.000 0.285 178 T C -1.267 173.439 174.700 0.010 0.000 0.991 178 T CA -0.410 61.790 62.100 0.167 0.000 0.966 178 T CB 1.179 70.095 68.868 0.079 0.000 0.962 178 T HN 0.534 nan 8.240 nan 0.000 0.438 179 L N 4.181 125.277 121.223 -0.211 0.000 2.276 179 L HA 0.545 4.886 4.340 0.001 0.000 0.286 179 L C -0.259 176.428 176.870 -0.305 0.000 1.024 179 L CA 0.049 54.597 54.840 -0.486 0.000 0.826 179 L CB 0.873 42.196 42.059 -1.227 0.000 1.211 179 L HN 0.644 nan 8.230 nan 0.000 0.422 180 T N 6.426 120.861 114.554 -0.198 0.000 2.756 180 T HA 0.663 5.013 4.350 0.001 0.000 0.290 180 T C -0.239 174.400 174.700 -0.101 0.000 0.985 180 T CA -0.368 61.652 62.100 -0.133 0.000 0.955 180 T CB 0.521 69.340 68.868 -0.082 0.000 0.930 180 T HN 0.402 nan 8.240 nan 0.000 0.451 181 L N 1.823 122.993 121.223 -0.088 0.000 2.350 181 L HA 0.653 4.994 4.340 0.001 0.000 0.260 181 L C 0.719 177.588 176.870 -0.001 0.000 1.015 181 L CA -1.333 53.496 54.840 -0.020 0.000 0.821 181 L CB 2.042 44.124 42.059 0.039 0.000 1.370 181 L HN 0.680 nan 8.230 nan 0.000 0.416 182 S N -0.102 115.620 115.700 0.036 0.000 2.589 182 S HA 0.085 4.555 4.470 0.001 0.000 0.265 182 S C 0.903 175.560 174.600 0.094 0.000 1.342 182 S CA -0.242 57.985 58.200 0.046 0.000 1.005 182 S CB 1.111 64.340 63.200 0.048 0.000 0.909 182 S HN 0.810 nan 8.310 nan 0.000 0.555 183 K N 1.228 121.681 120.400 0.088 0.000 2.032 183 K HA -0.167 4.154 4.320 0.001 0.000 0.209 183 K C 2.244 178.951 176.600 0.178 0.000 1.048 183 K CA 1.484 57.860 56.287 0.148 0.000 0.927 183 K CB -1.033 31.528 32.500 0.101 0.000 0.712 183 K HN 0.784 nan 8.250 nan 0.000 0.441 184 A N 1.919 124.806 122.820 0.112 0.000 1.859 184 A HA -0.263 4.058 4.320 0.001 0.000 0.217 184 A C 2.031 179.681 177.584 0.109 0.000 1.198 184 A CA 2.157 54.246 52.037 0.086 0.000 0.629 184 A CB -1.036 17.997 19.000 0.056 0.000 0.830 184 A HN 0.539 nan 8.150 nan 0.000 0.446 185 D N -2.086 118.395 120.400 0.136 0.000 2.158 185 D HA -0.203 4.437 4.640 0.001 0.000 0.197 185 D C 1.693 178.185 176.300 0.320 0.000 0.995 185 D CA 1.894 56.008 54.000 0.190 0.000 0.846 185 D CB -0.148 40.746 40.800 0.158 0.000 0.941 185 D HN 0.600 nan 8.370 nan 0.000 0.456 186 Y N 1.313 121.719 120.300 0.177 0.000 2.206 186 Y HA 0.022 4.573 4.550 0.001 0.000 0.292 186 Y C 1.719 177.780 175.900 0.269 0.000 1.123 186 Y CA 1.077 59.322 58.100 0.241 0.000 1.142 186 Y CB -0.124 38.393 38.460 0.094 0.000 1.006 186 Y HN -0.172 nan 8.280 nan 0.000 0.518 187 E N 0.698 120.892 120.200 -0.011 0.000 2.335 187 E HA -0.075 4.276 4.350 0.001 0.000 0.191 187 E C 1.015 177.553 176.600 -0.103 0.000 1.150 187 E CA 0.128 56.444 56.400 -0.140 0.000 1.001 187 E CB -0.052 29.648 29.700 0.001 0.000 1.127 187 E HN 0.475 nan 8.360 nan 0.000 0.462 188 K N -0.712 119.625 120.400 -0.105 0.000 2.464 188 K HA 0.070 4.391 4.320 0.001 0.000 0.206 188 K C 0.247 176.596 176.600 -0.419 0.000 1.186 188 K CA -0.037 56.111 56.287 -0.233 0.000 0.990 188 K CB 0.623 32.972 32.500 -0.253 0.000 1.003 188 K HN 0.030 nan 8.250 nan 0.000 0.562 189 H N -0.536 118.478 119.070 -0.094 0.000 2.710 189 H HA 0.256 4.813 4.556 0.001 0.000 0.361 189 H C -0.105 175.117 175.328 -0.178 0.000 1.175 189 H CA -0.500 55.440 56.048 -0.180 0.000 1.206 189 H CB 2.371 31.942 29.762 -0.318 0.000 1.750 189 H HN -0.123 nan 8.280 nan 0.000 0.553 190 K N 0.234 120.572 120.400 -0.104 0.000 2.309 190 K HA 0.142 4.463 4.320 0.001 0.000 0.210 190 K C -0.076 176.462 176.600 -0.103 0.000 1.114 190 K CA 0.137 56.387 56.287 -0.061 0.000 0.912 190 K CB 0.844 33.315 32.500 -0.049 0.000 1.198 190 K HN 0.191 nan 8.250 nan 0.000 0.471 191 V N 2.484 122.253 119.914 -0.241 0.000 2.334 191 V HA 0.389 4.509 4.120 0.001 0.000 0.281 191 V C -1.685 174.148 176.094 -0.436 0.000 1.016 191 V CA -0.662 61.488 62.300 -0.250 0.000 0.832 191 V CB 0.335 32.078 31.823 -0.133 0.000 0.999 191 V HN 0.157 nan 8.190 nan 0.000 0.439 192 Y N 4.852 124.872 120.300 -0.466 0.000 2.342 192 Y HA 0.805 5.356 4.550 0.001 0.000 0.334 192 Y C 0.508 176.265 175.900 -0.238 0.000 1.067 192 Y CA 0.015 57.883 58.100 -0.387 0.000 1.128 192 Y CB 2.055 40.139 38.460 -0.626 0.000 1.200 192 Y HN 0.837 nan 8.280 nan 0.000 0.464 193 A N 1.617 124.533 122.820 0.160 0.000 2.515 193 A HA 0.639 4.959 4.320 0.001 0.000 0.298 193 A C -1.699 175.851 177.584 -0.057 0.000 1.059 193 A CA -0.702 51.368 52.037 0.054 0.000 0.698 193 A CB 1.140 20.130 19.000 -0.016 0.000 1.289 193 A HN 0.825 nan 8.150 nan 0.000 0.404 194 c N 1.369 119.831 118.600 -0.231 0.000 2.298 194 c HA 0.742 5.312 4.570 0.001 0.000 0.323 194 c C -0.123 173.793 174.090 -0.290 0.000 1.284 194 c CA -0.208 55.824 56.329 -0.495 0.000 1.577 194 c CB -0.075 42.116 42.510 -0.532 0.000 2.249 194 c HN 0.926 nan 8.230 nan 0.000 0.497 195 E N 4.186 124.220 120.200 -0.276 0.000 2.129 195 E HA 0.632 4.983 4.350 0.001 0.000 0.268 195 E C -1.410 175.088 176.600 -0.169 0.000 0.900 195 E CA -0.374 55.922 56.400 -0.173 0.000 0.755 195 E CB 1.275 30.908 29.700 -0.112 0.000 1.117 195 E HN 0.562 nan 8.360 nan 0.000 0.410 196 V N 4.451 124.279 119.914 -0.144 0.000 2.409 196 V HA 0.323 4.444 4.120 0.001 0.000 0.291 196 V C -0.186 175.851 176.094 -0.094 0.000 1.020 196 V CA -0.761 61.457 62.300 -0.137 0.000 0.848 196 V CB 1.731 33.462 31.823 -0.154 0.000 0.990 196 V HN 0.766 nan 8.190 nan 0.000 0.430 197 T N 4.567 119.072 114.554 -0.082 0.000 2.771 197 T HA 0.564 4.915 4.350 0.001 0.000 0.291 197 T C -0.624 174.062 174.700 -0.023 0.000 0.954 197 T CA -0.084 61.983 62.100 -0.055 0.000 1.045 197 T CB 0.492 69.326 68.868 -0.058 0.000 0.917 197 T HN 0.817 nan 8.240 nan 0.000 0.484 198 H N 0.650 119.641 119.070 -0.131 0.000 3.016 198 H HA 0.304 4.861 4.556 0.001 0.000 0.362 198 H C 0.692 175.976 175.328 -0.074 0.000 1.233 198 H CA -0.619 55.345 56.048 -0.140 0.000 1.124 198 H CB 1.815 31.458 29.762 -0.198 0.000 1.850 198 H HN 0.526 nan 8.280 nan 0.000 0.549 199 Q N 1.909 121.320 119.800 -0.648 0.000 2.167 199 Q HA -0.028 4.312 4.340 0.001 0.000 0.202 199 Q C 1.367 177.298 176.000 -0.114 0.000 0.970 199 Q CA 1.499 57.103 55.803 -0.330 0.000 0.855 199 Q CB -0.129 28.395 28.738 -0.357 0.000 0.911 199 Q HN 0.905 nan 8.270 nan 0.000 0.438 200 G N 0.060 108.874 108.800 0.023 0.000 2.848 200 G HA2 0.101 4.061 3.960 0.001 0.000 0.208 200 G HA3 0.101 4.061 3.960 0.001 0.000 0.208 200 G C 0.230 175.193 174.900 0.105 0.000 1.152 200 G CA -0.000 45.188 45.100 0.146 0.000 0.789 200 G HN 0.144 nan 8.290 nan 0.000 0.531 201 L N 0.704 121.974 121.223 0.078 0.000 2.356 201 L HA 0.242 4.583 4.340 0.001 0.000 0.277 201 L C 1.261 178.136 176.870 0.008 0.000 0.996 201 L CA -0.683 54.180 54.840 0.038 0.000 0.822 201 L CB 2.269 44.347 42.059 0.032 0.000 1.256 201 L HN 0.087 nan 8.230 nan 0.000 0.413 202 S N -0.384 115.317 115.700 0.002 0.000 2.474 202 S HA 0.011 4.481 4.470 0.001 0.000 0.235 202 S C 0.649 175.241 174.600 -0.013 0.000 0.997 202 S CA -0.013 58.183 58.200 -0.006 0.000 0.949 202 S CB -0.224 62.973 63.200 -0.004 0.000 0.766 202 S HN 0.597 nan 8.310 nan 0.000 0.517 203 S N 2.211 117.903 115.700 -0.014 0.000 2.600 203 S HA 0.650 5.121 4.470 0.001 0.000 0.300 203 S C -3.017 171.567 174.600 -0.026 0.000 1.087 203 S CA -1.540 56.647 58.200 -0.020 0.000 0.965 203 S CB 1.381 64.569 63.200 -0.021 0.000 1.089 203 S HN 0.171 nan 8.310 nan 0.000 0.496 204 P HA 0.380 nan 4.420 nan 0.000 0.280 204 P C -1.061 176.208 177.300 -0.052 0.000 1.244 204 P CA -0.354 62.720 63.100 -0.043 0.000 0.784 204 P CB 0.645 32.319 31.700 -0.044 0.000 0.913 205 V N 3.486 123.361 119.914 -0.065 0.000 2.532 205 V HA 0.487 4.607 4.120 0.001 0.000 0.295 205 V C 0.376 176.412 176.094 -0.096 0.000 1.041 205 V CA -0.043 62.210 62.300 -0.079 0.000 0.926 205 V CB 1.787 33.557 31.823 -0.088 0.000 0.992 205 V HN 0.639 nan 8.190 nan 0.000 0.457 206 T N 4.420 118.920 114.554 -0.091 0.000 2.921 206 T HA 0.548 4.899 4.350 0.001 0.000 0.297 206 T C -0.802 173.847 174.700 -0.085 0.000 1.013 206 T CA -0.916 61.128 62.100 -0.093 0.000 0.990 206 T CB 1.656 70.481 68.868 -0.070 0.000 1.023 206 T HN 0.422 nan 8.240 nan 0.000 0.447 207 K N 2.001 122.348 120.400 -0.089 0.000 2.375 207 K HA 0.872 5.192 4.320 0.001 0.000 0.249 207 K C -0.637 175.968 176.600 0.008 0.000 0.942 207 K CA -0.768 55.492 56.287 -0.046 0.000 0.806 207 K CB 2.299 34.761 32.500 -0.063 0.000 1.227 207 K HN 0.894 nan 8.250 nan 0.000 0.430 208 S N 0.463 116.207 115.700 0.073 0.000 2.611 208 S HA 0.805 5.275 4.470 0.001 0.000 0.268 208 S C -1.128 173.601 174.600 0.214 0.000 1.156 208 S CA -1.088 57.165 58.200 0.088 0.000 0.817 208 S CB 1.134 64.334 63.200 -0.001 0.000 1.122 208 S HN 0.519 nan 8.310 nan 0.000 0.466 209 F N -1.267 118.771 119.950 0.146 0.000 2.654 209 F HA 0.691 5.218 4.527 0.001 0.000 0.308 209 F C -1.420 174.480 175.800 0.167 0.000 1.108 209 F CA -1.084 56.997 58.000 0.136 0.000 0.957 209 F CB 0.861 39.943 39.000 0.137 0.000 1.309 209 F HN 0.442 nan 8.300 nan 0.000 0.446 210 N N 2.547 121.441 118.700 0.323 0.000 2.408 210 N HA 0.183 4.923 4.740 0.001 0.000 0.257 210 N C -0.371 175.353 175.510 0.358 0.000 1.064 210 N CA -0.373 52.814 53.050 0.229 0.000 0.952 210 N CB 1.229 39.802 38.487 0.143 0.000 1.093 210 N HN 0.676 nan 8.380 nan 0.000 0.490 211 R N 1.295 121.995 120.500 0.333 0.000 2.537 211 R HA -0.008 4.332 4.340 0.001 0.000 0.281 211 R C 0.504 176.917 176.300 0.188 0.000 0.988 211 R CA -0.053 56.245 56.100 0.330 0.000 1.077 211 R CB 0.156 30.580 30.300 0.205 0.000 0.932 211 R HN 0.630 nan 8.270 nan 0.000 0.409 212 G N 4.214 113.118 108.800 0.173 0.000 2.148 212 G HA2 -0.163 3.797 3.960 0.001 0.000 0.275 212 G HA3 -0.163 3.797 3.960 0.001 0.000 0.275 212 G C 0.113 175.056 174.900 0.072 0.000 0.979 212 G CA 0.077 45.243 45.100 0.110 0.000 1.154 212 G HN 0.765 nan 8.290 nan 0.000 0.377 213 E N 0.000 120.238 120.200 0.063 0.000 2.725 213 E HA 0.000 4.351 4.350 0.001 0.000 0.291 213 E CA 0.000 56.424 56.400 0.041 0.000 0.976 213 E CB 0.000 29.722 29.700 0.037 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440