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 1b6d_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIS SYLNWYQQKP GKAPKLLIHA DATA SEQUENCE ASSLETGVPS RFSGSGSGTD FSFTISSLQP EDLATYYcQQ YDSLPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 0.000 176.310 176.300 0.016 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.809 40.800 0.016 0.000 0.688 2 I N 1.501 122.080 120.570 0.014 0.000 2.325 2 I HA -0.003 nan 4.170 nan 0.000 0.291 2 I C -0.980 175.148 176.117 0.018 0.000 1.019 2 I CA -0.234 61.074 61.300 0.014 0.000 1.302 2 I CB 0.542 38.545 38.000 0.005 0.000 1.401 2 I HN 0.195 8.412 8.210 0.012 0.000 0.485 3 Q N 7.747 127.562 119.800 0.025 0.000 2.271 3 Q HA 0.220 nan 4.340 nan 0.000 0.258 3 Q C -1.324 174.698 176.000 0.036 0.000 0.936 3 Q CA -1.045 54.778 55.803 0.033 0.000 0.909 3 Q CB 2.438 31.198 28.738 0.037 0.000 1.253 3 Q HN 0.276 8.562 8.270 0.026 0.000 0.440 4 M N 2.529 122.153 119.600 0.040 0.000 2.167 4 M HA 0.492 nan 4.480 nan 0.000 0.333 4 M C -0.636 175.705 176.300 0.069 0.000 1.030 4 M CA -2.266 53.057 55.300 0.039 0.000 0.963 4 M CB 0.597 33.198 32.600 0.001 0.000 1.589 4 M HN 0.392 8.709 8.290 0.046 0.000 0.431 5 T N 2.530 117.131 114.554 0.079 0.000 2.770 5 T HA 0.498 nan 4.350 nan 0.000 0.283 5 T C -0.948 173.822 174.700 0.117 0.000 0.988 5 T CA -1.711 60.444 62.100 0.092 0.000 0.957 5 T CB 1.061 69.977 68.868 0.079 0.000 0.930 5 T HN 0.627 8.915 8.240 0.080 0.000 0.443 6 Q N 5.089 124.968 119.800 0.132 0.000 2.180 6 Q HA 0.634 nan 4.340 nan 0.000 0.241 6 Q C -1.027 175.059 176.000 0.143 0.000 0.970 6 Q CA -0.478 55.427 55.803 0.169 0.000 0.919 6 Q CB 2.601 31.453 28.738 0.191 0.000 1.222 6 Q HN 0.453 8.798 8.270 0.124 0.000 0.482 7 S N -0.069 115.726 115.700 0.158 0.000 2.563 7 S HA 0.435 nan 4.470 nan 0.000 0.279 7 S C -2.685 171.980 174.600 0.107 0.000 1.155 7 S CA -1.314 56.954 58.200 0.114 0.000 0.928 7 S CB 2.325 65.581 63.200 0.094 0.000 1.107 7 S HN -0.137 8.297 8.310 0.208 0.000 0.462 8 P HA 0.432 nan 4.420 nan 0.000 0.306 8 P C -0.152 177.187 177.300 0.064 0.000 1.309 8 P CA -1.009 62.127 63.100 0.059 0.000 0.759 8 P CB 1.863 33.585 31.700 0.036 0.000 1.314 9 S N -2.765 112.963 115.700 0.046 0.000 2.461 9 S HA -0.124 nan 4.470 nan 0.000 0.228 9 S C -0.660 173.959 174.600 0.031 0.000 1.005 9 S CA 2.237 60.462 58.200 0.042 0.000 0.942 9 S CB 0.041 63.261 63.200 0.034 0.000 0.776 9 S HN 0.261 8.592 8.310 0.035 0.000 0.514 10 S N -1.357 114.357 115.700 0.023 0.000 2.578 10 S HA 0.696 nan 4.470 nan 0.000 0.272 10 S C -2.065 172.545 174.600 0.015 0.000 1.145 10 S CA -0.554 57.658 58.200 0.019 0.000 0.835 10 S CB 2.170 65.358 63.200 -0.020 0.000 1.104 10 S HN -0.701 7.589 8.310 0.020 0.032 0.458 11 L N -4.093 117.147 121.223 0.028 0.000 2.549 11 L HA 0.518 nan 4.340 nan 0.000 0.259 11 L C -1.756 175.136 176.870 0.038 0.000 0.934 11 L CA -0.458 54.395 54.840 0.022 0.000 0.865 11 L CB 3.696 45.773 42.059 0.030 0.000 1.352 11 L HN 0.847 9.106 8.230 0.048 0.000 0.410 12 S N 0.659 116.375 115.700 0.027 0.000 2.462 12 S HA 0.730 nan 4.470 nan 0.000 0.294 12 S C -0.776 173.861 174.600 0.061 0.000 1.144 12 S CA -1.325 56.913 58.200 0.063 0.000 1.088 12 S CB 0.995 64.236 63.200 0.069 0.000 1.009 12 S HN 0.387 8.701 8.310 0.007 0.000 0.484 13 A N 3.743 126.607 122.820 0.074 0.000 2.594 13 A HA 0.419 nan 4.320 nan 0.000 0.295 13 A C -1.621 175.997 177.584 0.056 0.000 1.071 13 A CA -0.408 51.660 52.037 0.051 0.000 0.685 13 A CB 3.555 22.575 19.000 0.033 0.000 1.285 13 A HN 1.039 9.139 8.150 0.097 0.108 0.405 14 S N 0.414 116.136 115.700 0.037 0.000 2.578 14 S HA 0.290 nan 4.470 nan 0.000 0.283 14 S C -0.353 174.257 174.600 0.017 0.000 1.195 14 S CA -0.553 57.666 58.200 0.032 0.000 1.050 14 S CB 1.488 64.703 63.200 0.024 0.000 1.012 14 S HN 0.090 8.666 8.310 0.027 -0.250 0.511 15 V N 1.565 121.490 119.914 0.018 0.000 2.625 15 V HA -0.314 nan 4.120 nan 0.000 0.305 15 V C 1.106 177.194 176.094 -0.009 0.000 1.055 15 V CA 2.580 64.883 62.300 0.006 0.000 1.209 15 V CB -1.088 30.740 31.823 0.008 0.000 0.877 15 V HN 0.571 8.775 8.190 0.024 0.000 0.489 16 G N 7.061 115.846 108.800 -0.025 0.000 2.195 16 G HA2 -0.328 nan 3.960 nan 0.000 0.224 16 G HA3 -0.328 nan 3.960 nan 0.000 0.224 16 G C -0.345 174.528 174.900 -0.044 0.000 0.990 16 G CA -0.271 44.807 45.100 -0.037 0.000 0.639 16 G HN 0.911 9.062 8.290 -0.030 0.122 0.514 17 D N 1.947 122.324 120.400 -0.038 0.000 2.344 17 D HA 0.092 nan 4.640 nan 0.000 0.244 17 D C -0.982 175.277 176.300 -0.069 0.000 1.134 17 D CA -0.235 53.739 54.000 -0.043 0.000 0.930 17 D CB 1.212 41.997 40.800 -0.026 0.000 1.175 17 D HN -0.312 7.979 8.370 -0.028 0.062 0.437 18 R N -0.419 120.037 120.500 -0.073 0.000 2.229 18 R HA 0.362 nan 4.340 nan 0.000 0.328 18 R C -0.552 175.689 176.300 -0.097 0.000 1.009 18 R CA -0.191 55.849 56.100 -0.101 0.000 0.864 18 R CB 0.972 31.217 30.300 -0.091 0.000 1.085 18 R HN 0.037 8.272 8.270 -0.058 0.000 0.453 19 V N 8.365 128.201 119.914 -0.130 0.000 2.581 19 V HA 0.312 nan 4.120 nan 0.000 0.303 19 V C -1.423 174.577 176.094 -0.156 0.000 1.041 19 V CA -1.063 61.168 62.300 -0.115 0.000 0.907 19 V CB 2.712 34.474 31.823 -0.100 0.000 0.994 19 V HN 0.619 8.708 8.190 -0.168 0.000 0.442 20 T N 6.490 120.980 114.554 -0.106 0.000 2.928 20 T HA 0.602 nan 4.350 nan 0.000 0.296 20 T C -1.219 173.456 174.700 -0.042 0.000 1.000 20 T CA -0.151 61.887 62.100 -0.103 0.000 0.989 20 T CB 1.251 70.074 68.868 -0.076 0.000 1.005 20 T HN 0.189 8.387 8.240 -0.069 0.000 0.442 21 I N 6.788 127.336 120.570 -0.037 0.000 2.750 21 I HA 0.770 nan 4.170 nan 0.000 0.308 21 I C -1.225 174.970 176.117 0.129 0.000 1.016 21 I CA -1.694 59.637 61.300 0.050 0.000 1.098 21 I CB 3.976 42.007 38.000 0.050 0.000 1.279 21 I HN 0.467 8.618 8.210 -0.099 0.000 0.454 22 T N -0.065 114.636 114.554 0.245 0.000 2.907 22 T HA 0.703 nan 4.350 nan 0.000 0.290 22 T C -2.342 172.626 174.700 0.447 0.000 1.066 22 T CA -2.436 59.865 62.100 0.334 0.000 1.012 22 T CB 2.907 71.896 68.868 0.202 0.000 1.184 22 T HN 0.466 8.839 8.240 0.221 0.000 0.522 23 c N 2.826 121.687 118.600 0.434 0.000 2.817 23 c HA 0.515 nan 4.570 nan 0.000 0.385 23 c C -2.397 171.876 174.090 0.305 0.000 1.050 23 c CA -0.499 56.014 56.329 0.307 0.000 1.245 23 c CB 1.729 44.328 42.510 0.148 0.000 1.706 23 c HN 0.283 8.770 8.230 0.427 0.000 0.488 24 Q N 5.824 125.746 119.800 0.204 0.000 2.353 24 Q HA 0.709 nan 4.340 nan 0.000 0.268 24 Q C -2.241 173.847 176.000 0.146 0.000 1.045 24 Q CA -2.523 53.390 55.803 0.184 0.000 0.811 24 Q CB 3.248 32.046 28.738 0.101 0.000 1.305 24 Q HN 0.743 9.109 8.270 0.160 0.000 0.447 25 A N 3.729 126.652 122.820 0.171 0.000 2.303 25 A HA 0.431 nan 4.320 nan 0.000 0.317 25 A C 0.033 177.658 177.584 0.069 0.000 1.149 25 A CA -1.774 50.331 52.037 0.112 0.000 0.822 25 A CB 1.084 20.170 19.000 0.143 0.000 1.131 25 A HN 0.151 8.439 8.150 0.230 0.000 0.493 26 S N -0.322 115.407 115.700 0.048 0.000 2.507 26 S HA -0.334 nan 4.470 nan 0.000 0.235 26 S C -0.545 174.071 174.600 0.027 0.000 0.988 26 S CA 1.850 60.070 58.200 0.034 0.000 0.944 26 S CB 0.427 63.644 63.200 0.029 0.000 0.762 26 S HN 0.433 8.770 8.310 0.044 0.000 0.526 27 Q N -3.245 116.574 119.800 0.031 0.000 2.472 27 Q HA 0.113 nan 4.340 nan 0.000 0.281 27 Q C -2.374 173.643 176.000 0.029 0.000 0.997 27 Q CA -1.985 53.831 55.803 0.022 0.000 0.828 27 Q CB 2.002 30.750 28.738 0.018 0.000 1.443 27 Q HN -0.763 7.467 8.270 0.042 0.065 0.390 28 D N 1.668 122.075 120.400 0.013 0.000 2.520 28 D HA -0.100 nan 4.640 nan 0.000 0.243 28 D C -0.222 176.089 176.300 0.017 0.000 1.160 28 D CA 1.653 55.657 54.000 0.006 0.000 0.877 28 D CB 0.459 41.248 40.800 -0.018 0.000 1.150 28 D HN 0.277 8.650 8.370 0.004 0.000 0.494 29 I N 0.064 120.659 120.570 0.041 0.000 3.707 29 I HA 0.366 nan 4.170 nan 0.000 0.330 29 I C -0.541 175.478 176.117 -0.163 0.000 1.572 29 I CA -1.157 60.141 61.300 -0.002 0.000 1.104 29 I CB -0.130 37.867 38.000 -0.006 0.000 1.240 29 I HN 0.712 8.866 8.210 0.095 0.114 0.475 30 S N 3.411 119.007 115.700 -0.173 0.000 3.938 30 S HA -0.438 nan 4.470 nan 0.000 0.624 30 S C -0.074 174.383 174.600 -0.238 0.000 2.186 30 S CA 2.401 60.401 58.200 -0.332 0.000 4.144 30 S CB -1.655 61.101 63.200 -0.740 0.000 0.230 30 S HN 0.395 8.911 8.310 -0.088 -0.258 0.755 31 S N 2.378 117.779 115.700 -0.498 0.000 2.582 31 S HA 0.164 nan 4.470 nan 0.000 0.234 31 S C -0.501 173.867 174.600 -0.386 0.000 0.961 31 S CA 0.994 59.051 58.200 -0.239 0.000 0.953 31 S CB 0.148 63.265 63.200 -0.138 0.000 0.800 31 S HN 0.021 7.822 8.310 -0.848 0.000 0.471 32 Y N 3.520 123.540 120.300 -0.467 0.000 2.734 32 Y HA 0.121 nan 4.550 nan 0.000 0.353 32 Y C -1.920 173.303 175.900 -1.128 0.000 1.244 32 Y CA -1.427 55.991 58.100 -1.135 0.000 1.950 32 Y CB -2.750 35.074 38.460 -1.061 0.000 2.028 32 Y HN 0.223 7.932 8.280 -0.816 0.082 0.421 33 L N 1.839 122.671 121.223 -0.651 0.000 2.436 33 L HA 0.450 nan 4.340 nan 0.000 0.268 33 L C -2.627 174.054 176.870 -0.315 0.000 0.974 33 L CA -0.660 53.812 54.840 -0.613 0.000 0.826 33 L CB 4.472 45.857 42.059 -1.124 0.000 1.291 33 L HN 0.153 8.035 8.230 -0.468 0.067 0.406 34 N N 4.605 123.131 118.700 -0.289 0.000 2.384 34 N HA 0.625 nan 4.740 nan 0.000 0.301 34 N C -1.985 173.256 175.510 -0.447 0.000 1.133 34 N CA -0.266 52.628 53.050 -0.260 0.000 0.853 34 N CB 3.311 41.646 38.487 -0.253 0.000 1.241 34 N HN 0.714 8.790 8.380 -0.319 0.113 0.502 35 W N 0.247 121.364 121.300 -0.305 0.000 2.475 35 W HA 0.358 nan 4.660 nan 0.000 0.320 35 W C -1.212 175.099 176.519 -0.347 0.000 1.022 35 W CA -1.030 56.136 57.345 -0.299 0.000 1.240 35 W CB 2.286 31.470 29.460 -0.460 0.000 1.328 35 W HN 0.735 8.860 8.180 -0.093 0.000 0.439 36 Y N 2.226 122.656 120.300 0.216 0.000 2.534 36 Y HA 0.509 nan 4.550 nan 0.000 0.329 36 Y C -1.309 174.680 175.900 0.148 0.000 1.154 36 Y CA -1.581 56.630 58.100 0.186 0.000 1.192 36 Y CB 3.534 42.163 38.460 0.281 0.000 1.275 36 Y HN 1.015 9.470 8.280 0.483 0.115 0.491 37 Q N 0.077 119.999 119.800 0.202 0.000 2.337 37 Q HA 0.587 nan 4.340 nan 0.000 0.270 37 Q C -2.418 173.559 176.000 -0.038 0.000 1.043 37 Q CA -1.439 54.271 55.803 -0.154 0.000 0.794 37 Q CB 3.854 32.484 28.738 -0.180 0.000 1.281 37 Q HN 0.393 8.822 8.270 0.264 0.000 0.446 38 Q N 7.255 126.995 119.800 -0.100 0.000 2.337 38 Q HA 0.308 nan 4.340 nan 0.000 0.264 38 Q C -1.808 174.167 176.000 -0.042 0.000 1.007 38 Q CA -1.286 54.519 55.803 0.003 0.000 0.727 38 Q CB 2.931 31.748 28.738 0.132 0.000 1.256 38 Q HN 0.936 9.043 8.270 -0.272 0.000 0.467 39 K N 6.278 126.663 120.400 -0.026 0.000 2.219 39 K HA 0.218 nan 4.320 nan 0.000 0.258 39 K C -2.019 174.584 176.600 0.006 0.000 1.008 39 K CA -2.146 54.135 56.287 -0.011 0.000 0.928 39 K CB -1.247 31.257 32.500 0.007 0.000 0.983 39 K HN 0.467 8.709 8.250 -0.014 0.000 0.484 40 P HA -0.140 nan 4.420 nan 0.000 0.267 40 P C 0.011 177.317 177.300 0.010 0.000 1.205 40 P CA 0.812 63.922 63.100 0.017 0.000 0.765 40 P CB 0.187 31.899 31.700 0.020 0.000 0.828 41 G N 2.038 110.841 108.800 0.006 0.000 2.153 41 G HA2 -0.264 nan 3.960 nan 0.000 0.252 41 G HA3 -0.264 nan 3.960 nan 0.000 0.252 41 G C -0.831 174.066 174.900 -0.005 0.000 0.994 41 G CA 0.359 45.458 45.100 -0.002 0.000 0.698 41 G HN 0.398 8.694 8.290 0.009 0.000 0.521 42 K N -0.149 120.249 120.400 -0.004 0.000 2.340 42 K HA 0.319 nan 4.320 nan 0.000 0.244 42 K C -1.018 175.572 176.600 -0.016 0.000 0.973 42 K CA -1.876 54.408 56.287 -0.005 0.000 0.828 42 K CB 3.567 36.070 32.500 0.005 0.000 1.226 42 K HN -0.383 7.828 8.250 -0.001 0.039 0.437 43 A N 1.529 124.337 122.820 -0.019 0.000 2.340 43 A HA 0.270 nan 4.320 nan 0.000 0.268 43 A C -1.723 175.851 177.584 -0.016 0.000 1.100 43 A CA -1.463 50.551 52.037 -0.038 0.000 0.803 43 A CB -1.110 17.870 19.000 -0.033 0.000 1.043 43 A HN 0.067 8.211 8.150 -0.010 0.000 0.488 44 P HA -0.034 nan 4.420 nan 0.000 0.268 44 P C -1.742 175.651 177.300 0.155 0.000 1.208 44 P CA -0.012 63.108 63.100 0.033 0.000 0.777 44 P CB 0.481 32.087 31.700 -0.156 0.000 0.875 45 K N 1.807 122.360 120.400 0.254 0.000 2.426 45 K HA 0.266 nan 4.320 nan 0.000 0.254 45 K C -1.450 175.301 176.600 0.251 0.000 0.936 45 K CA -1.398 55.019 56.287 0.216 0.000 0.801 45 K CB 2.920 35.480 32.500 0.100 0.000 1.139 45 K HN 0.421 8.823 8.250 0.253 0.000 0.424 46 L N 6.476 127.787 121.223 0.147 0.000 2.410 46 L HA 0.095 nan 4.340 nan 0.000 0.273 46 L C -0.741 176.070 176.870 -0.098 0.000 1.144 46 L CA 0.941 55.669 54.840 -0.186 0.000 0.863 46 L CB 0.399 42.323 42.059 -0.224 0.000 1.140 46 L HN 0.448 8.784 8.230 0.177 0.000 0.463 47 L N 5.763 126.915 121.223 -0.119 0.000 2.467 47 L HA 0.253 nan 4.340 nan 0.000 0.213 47 L C -0.413 176.477 176.870 0.032 0.000 1.053 47 L CA 1.160 55.971 54.840 -0.049 0.000 0.847 47 L CB 1.599 43.585 42.059 -0.122 0.000 1.075 47 L HN 0.764 8.877 8.230 -0.196 0.000 0.479 48 I N -4.953 115.646 120.570 0.048 0.000 2.569 48 I HA 0.387 nan 4.170 nan 0.000 0.290 48 I C -2.391 173.810 176.117 0.139 0.000 1.088 48 I CA -0.817 60.578 61.300 0.159 0.000 1.047 48 I CB 3.573 41.756 38.000 0.305 0.000 1.237 48 I HN -0.625 7.567 8.210 -0.030 0.000 0.421 49 H N 7.695 126.794 119.070 0.048 0.000 2.621 49 H HA 0.286 nan 4.556 nan 0.000 0.360 49 H C -1.045 174.363 175.328 0.133 0.000 1.163 49 H CA -1.351 54.720 56.048 0.038 0.000 1.194 49 H CB 4.130 33.882 29.762 -0.016 0.000 1.649 49 H HN 0.946 9.252 8.280 0.230 0.112 0.532 50 A N 2.391 124.985 122.820 -0.375 0.000 2.745 50 A HA -0.483 nan 4.320 nan 0.000 0.296 50 A C -0.278 177.309 177.584 0.005 0.000 1.500 50 A CA 1.178 53.143 52.037 -0.120 0.000 0.766 50 A CB -1.863 17.120 19.000 -0.027 0.000 1.030 50 A HN 0.734 8.459 8.150 -0.709 0.000 0.489 51 A N -4.110 118.719 122.820 0.015 0.000 2.624 51 A HA -0.412 nan 4.320 nan 0.000 0.235 51 A C -1.013 176.726 177.584 0.259 0.000 0.588 51 A CA 2.626 54.747 52.037 0.141 0.000 1.172 51 A CB -1.054 18.056 19.000 0.185 0.000 1.370 51 A HN 0.654 8.764 8.150 -0.039 0.017 0.695 52 S N -4.865 110.950 115.700 0.191 0.000 3.078 52 S HA 0.069 nan 4.470 nan 0.000 0.248 52 S C -0.529 174.164 174.600 0.155 0.000 0.857 52 S CA -0.877 57.436 58.200 0.187 0.000 1.139 52 S CB 1.638 64.928 63.200 0.151 0.000 1.186 52 S HN -0.312 7.987 8.310 0.143 0.097 0.567 53 S N 4.282 120.079 115.700 0.162 0.000 2.423 53 S HA 0.227 nan 4.470 nan 0.000 0.317 53 S C -1.634 173.060 174.600 0.157 0.000 1.065 53 S CA -0.546 57.745 58.200 0.152 0.000 1.111 53 S CB 0.627 63.932 63.200 0.174 0.000 0.968 53 S HN 0.271 8.684 8.310 0.170 0.000 0.474 54 L N 5.797 127.102 121.223 0.137 0.000 2.534 54 L HA -0.130 nan 4.340 nan 0.000 0.271 54 L C -0.639 176.293 176.870 0.104 0.000 1.178 54 L CA 0.570 55.490 54.840 0.134 0.000 0.907 54 L CB 0.513 42.650 42.059 0.130 0.000 1.164 54 L HN 0.365 8.670 8.230 0.125 0.000 0.482 55 E N 5.922 126.174 120.200 0.087 0.000 2.414 55 E HA -0.046 nan 4.350 nan 0.000 0.263 55 E C 0.312 176.944 176.600 0.053 0.000 1.000 55 E CA -0.230 56.200 56.400 0.050 0.000 0.914 55 E CB 0.809 30.520 29.700 0.018 0.000 0.948 55 E HN 0.202 8.507 8.360 0.092 0.110 0.444 56 T N 3.575 118.151 114.554 0.038 0.000 2.750 56 T HA -0.154 nan 4.350 nan 0.000 0.277 56 T C 0.647 175.374 174.700 0.045 0.000 0.996 56 T CA 1.667 63.790 62.100 0.039 0.000 1.195 56 T CB -0.135 68.748 68.868 0.025 0.000 0.963 56 T HN 0.350 8.605 8.240 0.025 0.000 0.516 57 G N 5.017 113.852 108.800 0.058 0.000 2.278 57 G HA2 -0.212 nan 3.960 nan 0.000 0.210 57 G HA3 -0.212 nan 3.960 nan 0.000 0.210 57 G C -0.609 174.347 174.900 0.094 0.000 1.000 57 G CA -0.128 45.011 45.100 0.065 0.000 0.635 57 G HN 0.112 8.439 8.290 0.061 0.000 0.495 58 V N 0.488 120.470 119.914 0.114 0.000 2.649 58 V HA 0.370 nan 4.120 nan 0.000 0.292 58 V C -2.333 173.894 176.094 0.222 0.000 1.055 58 V CA -3.224 59.183 62.300 0.179 0.000 1.023 58 V CB -0.518 31.404 31.823 0.165 0.000 0.992 58 V HN -0.467 7.781 8.190 0.097 0.000 0.480 59 P HA 0.117 nan 4.420 nan 0.000 0.266 59 P C 0.361 177.758 177.300 0.163 0.000 1.195 59 P CA -0.087 63.124 63.100 0.185 0.000 0.768 59 P CB 0.738 32.522 31.700 0.140 0.000 0.838 60 S N 3.146 118.879 115.700 0.056 0.000 2.595 60 S HA -0.160 nan 4.470 nan 0.000 0.235 60 S C 0.456 175.017 174.600 -0.065 0.000 0.974 60 S CA 2.156 60.370 58.200 0.023 0.000 0.942 60 S CB -0.013 63.190 63.200 0.006 0.000 0.766 60 S HN 0.307 8.640 8.310 0.038 0.000 0.536 61 R N -2.134 118.252 120.500 -0.190 0.000 2.235 61 R HA -0.100 nan 4.340 nan 0.000 0.213 61 R C 0.022 176.068 176.300 -0.424 0.000 1.059 61 R CA 0.941 56.835 56.100 -0.343 0.000 0.997 61 R CB -0.196 29.821 30.300 -0.471 0.000 0.884 61 R HN -0.284 7.802 8.270 -0.188 0.071 0.462 62 F N 0.731 120.585 119.950 -0.160 0.000 2.404 62 F HA 0.167 nan 4.527 nan 0.000 0.345 62 F C -1.109 174.557 175.800 -0.223 0.000 1.110 62 F CA -0.004 57.822 58.000 -0.291 0.000 1.130 62 F CB 0.459 39.446 39.000 -0.022 0.000 1.129 62 F HN -0.740 7.470 8.300 -0.065 0.051 0.500 63 S N 2.057 117.643 115.700 -0.190 0.000 2.618 63 S HA 0.301 nan 4.470 nan 0.000 0.277 63 S C -1.704 172.871 174.600 -0.041 0.000 1.138 63 S CA -1.671 56.492 58.200 -0.063 0.000 0.844 63 S CB 3.459 66.606 63.200 -0.089 0.000 1.127 63 S HN 0.491 8.470 8.310 -0.552 0.000 0.474 64 G N -1.243 107.617 108.800 0.100 0.000 2.563 64 G HA2 0.613 nan 3.960 nan 0.000 0.302 64 G HA3 0.613 nan 3.960 nan 0.000 0.302 64 G C -2.152 172.860 174.900 0.186 0.000 1.301 64 G CA -0.685 44.532 45.100 0.195 0.000 0.965 64 G HN 0.098 8.451 8.290 0.106 0.000 0.480 65 S N -0.276 115.571 115.700 0.244 0.000 2.550 65 S HA 0.304 nan 4.470 nan 0.000 0.270 65 S C -1.735 173.022 174.600 0.261 0.000 1.145 65 S CA -0.202 58.111 58.200 0.188 0.000 0.852 65 S CB 2.947 66.204 63.200 0.096 0.000 1.119 65 S HN 0.272 8.782 8.310 0.332 0.000 0.465 66 G N 1.188 110.079 108.800 0.151 0.000 2.362 66 G HA2 -0.094 nan 3.960 nan 0.000 0.656 66 G HA3 -0.094 nan 3.960 nan 0.000 0.656 66 G C -2.638 172.251 174.900 -0.018 0.000 1.376 66 G CA -0.149 44.955 45.100 0.006 0.000 0.971 66 G HN -0.066 8.286 8.290 0.103 0.000 0.636 67 S N 0.610 116.072 115.700 -0.396 0.000 2.580 67 S HA 0.220 nan 4.470 nan 0.000 0.281 67 S C -0.365 173.989 174.600 -0.411 0.000 1.129 67 S CA -0.779 57.291 58.200 -0.215 0.000 0.862 67 S CB 0.688 63.828 63.200 -0.101 0.000 1.090 67 S HN 0.044 7.947 8.310 -0.680 0.000 0.451 68 G N 4.813 113.497 108.800 -0.193 0.000 4.163 68 G HA2 -0.428 nan 3.960 nan 0.000 0.300 68 G HA3 -0.428 nan 3.960 nan 0.000 0.300 68 G C -0.389 174.421 174.900 -0.151 0.000 1.488 68 G CA 1.908 46.913 45.100 -0.157 0.000 1.052 68 G HN 0.360 8.493 8.290 -0.041 0.132 0.687 69 T N -0.576 113.797 114.554 -0.303 0.000 2.986 69 T HA 0.277 nan 4.350 nan 0.000 0.264 69 T C -0.918 173.611 174.700 -0.285 0.000 0.964 69 T CA 0.153 62.152 62.100 -0.168 0.000 0.895 69 T CB 1.657 70.488 68.868 -0.061 0.000 1.163 69 T HN -0.270 7.763 8.240 -0.346 0.000 0.517 70 D N 3.333 123.386 120.400 -0.578 0.000 2.408 70 D HA 0.684 nan 4.640 nan 0.000 0.243 70 D C -2.035 173.914 176.300 -0.586 0.000 1.075 70 D CA -0.108 53.670 54.000 -0.369 0.000 0.832 70 D CB 2.422 43.113 40.800 -0.182 0.000 1.162 70 D HN -0.691 7.278 8.370 -0.669 0.000 0.515 71 F N 1.801 121.822 119.950 0.118 0.000 2.611 71 F HA 0.787 nan 4.527 nan 0.000 0.324 71 F C -1.547 174.455 175.800 0.337 0.000 1.061 71 F CA -1.710 56.420 58.000 0.217 0.000 0.954 71 F CB 4.379 43.509 39.000 0.216 0.000 1.301 71 F HN 0.498 8.954 8.300 0.259 0.000 0.482 72 S N -2.138 113.913 115.700 0.585 0.000 2.596 72 S HA 0.714 nan 4.470 nan 0.000 0.270 72 S C -2.269 172.404 174.600 0.121 0.000 1.155 72 S CA -0.704 57.708 58.200 0.353 0.000 0.827 72 S CB 3.110 66.401 63.200 0.153 0.000 1.130 72 S HN 0.661 9.339 8.310 0.612 0.000 0.467 73 F N 0.257 119.922 119.950 -0.475 0.000 2.565 73 F HA 0.660 nan 4.527 nan 0.000 0.313 73 F C -2.279 173.271 175.800 -0.417 0.000 1.091 73 F CA -1.402 56.133 58.000 -0.775 0.000 0.915 73 F CB 4.044 42.057 39.000 -1.644 0.000 1.208 73 F HN 0.303 8.523 8.300 -0.135 0.000 0.453 74 T N 7.532 121.559 114.554 -0.878 0.000 2.912 74 T HA 0.679 nan 4.350 nan 0.000 0.299 74 T C -1.869 172.379 174.700 -0.754 0.000 1.052 74 T CA -0.306 61.411 62.100 -0.639 0.000 0.996 74 T CB 2.934 71.600 68.868 -0.337 0.000 1.070 74 T HN 0.682 8.296 8.240 -1.043 0.000 0.465 75 I N 3.785 124.039 120.570 -0.527 0.000 2.411 75 I HA 0.346 nan 4.170 nan 0.000 0.284 75 I C -0.149 175.769 176.117 -0.331 0.000 1.012 75 I CA -1.763 59.249 61.300 -0.480 0.000 1.119 75 I CB 1.439 39.213 38.000 -0.378 0.000 1.261 75 I HN 0.652 8.614 8.210 -0.414 0.000 0.448 76 S N 8.784 124.299 115.700 -0.307 0.000 2.359 76 S HA -0.261 nan 4.470 nan 0.000 0.224 76 S C -0.657 173.839 174.600 -0.173 0.000 1.035 76 S CA 3.884 61.959 58.200 -0.208 0.000 1.018 76 S CB 0.403 63.495 63.200 -0.179 0.000 0.876 76 S HN 0.600 8.577 8.310 -0.359 0.118 0.448 77 S N -1.500 114.084 115.700 -0.193 0.000 2.779 77 S HA 0.100 nan 4.470 nan 0.000 0.293 77 S C -1.671 172.836 174.600 -0.154 0.000 1.150 77 S CA -0.618 57.497 58.200 -0.142 0.000 1.057 77 S CB 1.786 64.918 63.200 -0.114 0.000 1.021 77 S HN -0.573 7.587 8.310 -0.251 0.000 0.485 78 L N 6.387 127.545 121.223 -0.109 0.000 2.499 78 L HA -0.125 nan 4.340 nan 0.000 0.273 78 L C -1.074 175.769 176.870 -0.045 0.000 1.195 78 L CA 0.817 55.615 54.840 -0.070 0.000 0.882 78 L CB 0.592 42.639 42.059 -0.020 0.000 1.133 78 L HN 0.694 8.830 8.230 -0.091 0.039 0.483 79 Q N 5.600 125.384 119.800 -0.028 0.000 2.348 79 Q HA 0.390 nan 4.340 nan 0.000 0.271 79 Q C -1.430 174.598 176.000 0.047 0.000 1.067 79 Q CA -3.164 52.638 55.803 -0.002 0.000 0.839 79 Q CB -0.017 28.710 28.738 -0.018 0.000 1.354 79 Q HN -0.058 8.468 8.270 -0.026 -0.272 0.447 80 P HA -0.231 nan 4.420 nan 0.000 0.218 80 P C 0.720 178.070 177.300 0.083 0.000 1.146 80 P CA 2.636 65.772 63.100 0.059 0.000 0.813 80 P CB -0.030 31.695 31.700 0.042 0.000 0.778 81 E N -5.029 115.226 120.200 0.091 0.000 2.511 81 E HA -0.155 nan 4.350 nan 0.000 0.196 81 E C 0.757 177.469 176.600 0.185 0.000 1.066 81 E CA 1.620 58.091 56.400 0.118 0.000 0.871 81 E CB -1.107 28.660 29.700 0.112 0.000 0.863 81 E HN 0.522 8.886 8.360 0.075 0.041 0.520 82 D N -0.529 120.000 120.400 0.214 0.000 2.349 82 D HA 0.155 nan 4.640 nan 0.000 0.214 82 D C -0.730 175.770 176.300 0.333 0.000 1.063 82 D CA -0.118 54.098 54.000 0.359 0.000 0.847 82 D CB 0.211 41.218 40.800 0.345 0.000 0.933 82 D HN 0.359 8.621 8.370 0.159 0.203 0.513 83 L N 0.483 121.830 121.223 0.207 0.000 2.485 83 L HA -0.094 nan 4.340 nan 0.000 0.279 83 L C -0.737 176.211 176.870 0.129 0.000 1.124 83 L CA 0.038 54.984 54.840 0.177 0.000 0.888 83 L CB -2.172 39.963 42.059 0.128 0.000 1.217 83 L HN -0.876 7.400 8.230 0.166 0.054 0.464 84 A N 4.894 127.786 122.820 0.121 0.000 2.438 84 A HA 0.255 nan 4.320 nan 0.000 0.301 84 A C -2.087 175.437 177.584 -0.100 0.000 1.101 84 A CA -0.543 51.467 52.037 -0.045 0.000 0.621 84 A CB 2.168 21.047 19.000 -0.201 0.000 1.350 84 A HN -0.437 7.851 8.150 0.230 0.000 0.496 85 T N 0.938 115.366 114.554 -0.210 0.000 2.829 85 T HA 0.772 nan 4.350 nan 0.000 0.282 85 T C -1.201 173.236 174.700 -0.439 0.000 0.990 85 T CA -0.167 61.806 62.100 -0.213 0.000 1.028 85 T CB 0.566 69.335 68.868 -0.166 0.000 0.951 85 T HN -0.092 8.037 8.240 -0.185 0.000 0.460 86 Y N 3.888 124.076 120.300 -0.187 0.000 2.429 86 Y HA 0.546 nan 4.550 nan 0.000 0.342 86 Y C -1.176 174.607 175.900 -0.195 0.000 1.004 86 Y CA -1.907 56.141 58.100 -0.086 0.000 1.075 86 Y CB 3.470 41.928 38.460 -0.004 0.000 1.214 86 Y HN 0.582 8.881 8.280 0.031 0.000 0.455 87 Y N -0.904 119.651 120.300 0.425 0.000 2.536 87 Y HA 0.484 nan 4.550 nan 0.000 0.347 87 Y C -1.166 174.890 175.900 0.260 0.000 1.000 87 Y CA -1.668 56.662 58.100 0.384 0.000 1.051 87 Y CB 4.347 43.080 38.460 0.456 0.000 1.259 87 Y HN 0.493 8.990 8.280 0.545 0.110 0.468 88 c N -1.191 117.455 118.600 0.078 0.000 2.529 88 c HA 0.869 nan 4.570 nan 0.000 0.329 88 c C -1.837 172.046 174.090 -0.346 0.000 1.194 88 c CA -3.883 52.092 56.329 -0.591 0.000 1.779 88 c CB 3.331 45.085 42.510 -1.260 0.000 2.322 88 c HN 0.539 9.037 8.230 0.207 -0.144 0.500 89 Q N 0.766 120.270 119.800 -0.494 0.000 2.284 89 Q HA 0.618 nan 4.340 nan 0.000 0.269 89 Q C -2.362 173.415 176.000 -0.371 0.000 1.026 89 Q CA -0.891 54.597 55.803 -0.526 0.000 0.831 89 Q CB 4.311 32.541 28.738 -0.846 0.000 1.322 89 Q HN 0.777 8.695 8.270 -0.586 0.000 0.419 90 Q N 6.025 125.650 119.800 -0.292 0.000 2.230 90 Q HA 0.440 nan 4.340 nan 0.000 0.253 90 Q C -0.952 174.992 176.000 -0.093 0.000 0.919 90 Q CA -1.702 53.949 55.803 -0.254 0.000 0.908 90 Q CB 1.201 29.811 28.738 -0.214 0.000 1.245 90 Q HN 0.391 8.502 8.270 -0.265 0.000 0.437 91 Y N -1.556 118.672 120.300 -0.121 0.000 2.698 91 Y HA 0.313 nan 4.550 nan 0.000 0.261 91 Y C -1.004 174.827 175.900 -0.115 0.000 1.104 91 Y CA -2.085 55.949 58.100 -0.110 0.000 1.145 91 Y CB -0.198 38.195 38.460 -0.112 0.000 1.191 91 Y HN 0.215 8.173 8.280 -0.537 0.000 0.564 92 D N 1.842 122.173 120.400 -0.114 0.000 2.144 92 D HA -0.081 nan 4.640 nan 0.000 0.200 92 D C 0.076 176.355 176.300 -0.036 0.000 0.978 92 D CA 2.173 56.145 54.000 -0.047 0.000 0.833 92 D CB 1.192 42.033 40.800 0.069 0.000 0.961 92 D HN -0.037 8.424 8.370 -0.115 -0.160 0.470 93 S N -4.083 111.610 115.700 -0.012 0.000 2.595 93 S HA 0.112 nan 4.470 nan 0.000 0.270 93 S C -1.514 173.090 174.600 0.006 0.000 1.145 93 S CA -0.531 57.667 58.200 -0.003 0.000 0.825 93 S CB 1.536 64.737 63.200 0.002 0.000 1.107 93 S HN -0.740 7.758 8.310 -0.012 -0.194 0.461 94 L N 2.130 123.357 121.223 0.007 0.000 2.499 94 L HA 0.033 nan 4.340 nan 0.000 0.281 94 L C -0.530 176.347 176.870 0.012 0.000 1.234 94 L CA -0.630 54.217 54.840 0.011 0.000 0.839 94 L CB -0.656 41.408 42.059 0.008 0.000 1.104 94 L HN 0.133 8.365 8.230 0.004 0.000 0.500 95 P HA 0.144 nan 4.420 nan 0.000 0.236 95 P C -1.068 176.254 177.300 0.035 0.000 1.709 95 P CA -1.067 62.047 63.100 0.024 0.000 0.942 95 P CB -0.330 31.385 31.700 0.025 0.000 1.615 96 L N -1.605 119.632 121.223 0.022 0.000 3.823 96 L HA -0.402 nan 4.340 nan 0.000 0.525 96 L C 0.166 177.041 176.870 0.008 0.000 1.247 96 L CA 0.753 55.597 54.840 0.007 0.000 0.776 96 L CB -2.320 39.752 42.059 0.022 0.000 1.443 96 L HN -0.522 7.635 8.230 0.016 0.082 0.831 97 T N -0.200 114.355 114.554 0.001 0.000 2.916 97 T HA -0.022 nan 4.350 nan 0.000 0.303 97 T C -0.472 174.231 174.700 0.004 0.000 1.025 97 T CA 1.075 63.201 62.100 0.044 0.000 1.142 97 T CB 0.691 69.575 68.868 0.027 0.000 0.947 97 T HN -0.036 8.197 8.240 -0.010 0.000 0.544 98 F N 3.715 123.644 119.950 -0.036 0.000 2.422 98 F HA 0.402 nan 4.527 nan 0.000 0.333 98 F C 0.707 176.525 175.800 0.029 0.000 1.095 98 F CA -0.843 57.141 58.000 -0.026 0.000 1.038 98 F CB 2.375 41.311 39.000 -0.108 0.000 1.156 98 F HN -0.022 8.480 8.300 0.336 0.000 0.483 99 G N 1.176 110.138 108.800 0.269 0.000 2.651 99 G HA2 0.013 nan 3.960 nan 0.000 0.260 99 G HA3 0.013 nan 3.960 nan 0.000 0.260 99 G C -0.550 174.546 174.900 0.327 0.000 1.216 99 G CA -0.689 44.544 45.100 0.220 0.000 0.913 99 G HN 0.475 8.902 8.290 0.229 0.000 0.535 100 G N -0.518 108.422 108.800 0.234 0.000 2.448 100 G HA2 -0.182 nan 3.960 nan 0.000 0.219 100 G HA3 -0.182 nan 3.960 nan 0.000 0.219 100 G C -0.461 174.593 174.900 0.258 0.000 1.127 100 G CA 0.038 45.275 45.100 0.228 0.000 0.766 100 G HN 0.465 8.861 8.290 0.178 0.000 0.552 101 G N -0.596 108.299 108.800 0.158 0.000 2.650 101 G HA2 -0.235 nan 3.960 nan 0.000 0.686 101 G HA3 -0.235 nan 3.960 nan 0.000 0.686 101 G C -1.286 173.573 174.900 -0.069 0.000 1.205 101 G CA -0.754 44.209 45.100 -0.228 0.000 0.781 101 G HN -0.679 7.922 8.290 0.203 -0.189 0.648 102 T N 2.577 117.088 114.554 -0.072 0.000 2.890 102 T HA 0.193 nan 4.350 nan 0.000 0.295 102 T C -1.470 173.273 174.700 0.071 0.000 0.993 102 T CA -0.220 61.912 62.100 0.053 0.000 0.979 102 T CB 2.427 71.377 68.868 0.136 0.000 0.967 102 T HN -0.004 8.127 8.240 -0.181 0.000 0.441 103 K N 7.529 127.964 120.400 0.059 0.000 2.276 103 K HA 0.476 nan 4.320 nan 0.000 0.285 103 K C -1.715 174.964 176.600 0.133 0.000 1.062 103 K CA -0.598 55.741 56.287 0.086 0.000 0.918 103 K CB 1.349 33.895 32.500 0.077 0.000 1.055 103 K HN 0.136 8.316 8.250 0.043 0.096 0.477 104 V N 7.108 127.141 119.914 0.197 0.000 2.370 104 V HA 0.497 nan 4.120 nan 0.000 0.279 104 V C -1.411 174.789 176.094 0.177 0.000 1.029 104 V CA -0.927 61.493 62.300 0.200 0.000 0.870 104 V CB 0.042 32.045 31.823 0.300 0.000 0.984 104 V HN 0.559 8.881 8.190 0.219 0.000 0.451 105 E N 5.398 125.688 120.200 0.150 0.000 2.392 105 E HA 0.553 nan 4.350 nan 0.000 0.269 105 E C -1.772 174.933 176.600 0.175 0.000 0.924 105 E CA -2.474 54.032 56.400 0.176 0.000 0.784 105 E CB 3.944 33.772 29.700 0.213 0.000 1.292 105 E HN 0.831 9.266 8.360 0.124 0.000 0.447 106 I N 0.309 120.997 120.570 0.197 0.000 2.581 106 I HA -0.005 nan 4.170 nan 0.000 0.288 106 I C -1.068 175.176 176.117 0.211 0.000 1.047 106 I CA -1.362 60.035 61.300 0.161 0.000 1.374 106 I CB 1.859 39.926 38.000 0.112 0.000 1.423 106 I HN 0.401 8.738 8.210 0.212 0.000 0.549 107 K N 7.462 127.951 120.400 0.148 0.000 2.401 107 K HA -0.026 nan 4.320 nan 0.000 0.278 107 K C -0.804 175.874 176.600 0.130 0.000 1.018 107 K CA 1.513 57.895 56.287 0.158 0.000 0.981 107 K CB 0.374 32.931 32.500 0.095 0.000 0.933 107 K HN -0.252 7.976 8.250 0.108 0.086 0.477 108 R N 0.871 121.465 120.500 0.156 0.000 2.870 108 R HA 0.134 nan 4.340 nan 0.000 0.262 108 R C -1.149 175.195 176.300 0.073 0.000 1.112 108 R CA -0.688 55.434 56.100 0.037 0.000 0.976 108 R CB 2.302 32.504 30.300 -0.163 0.000 1.261 108 R HN 0.011 8.432 8.270 0.251 0.000 0.453 109 T N 3.563 118.129 114.554 0.021 0.000 2.829 109 T HA -0.031 nan 4.350 nan 0.000 0.293 109 T C -0.108 174.666 174.700 0.123 0.000 0.970 109 T CA 0.546 62.677 62.100 0.053 0.000 1.168 109 T CB 0.003 68.883 68.868 0.020 0.000 0.911 109 T HN -0.078 8.145 8.240 -0.030 0.000 0.535 110 V N 5.817 125.825 119.914 0.157 0.000 2.458 110 V HA -0.173 nan 4.120 nan 0.000 0.287 110 V C -0.600 175.634 176.094 0.234 0.000 1.009 110 V CA -0.008 62.431 62.300 0.233 0.000 1.091 110 V CB -0.320 31.606 31.823 0.172 0.000 0.960 110 V HN 0.257 8.518 8.190 0.119 0.000 0.476 111 A N 8.699 131.713 122.820 0.324 0.000 2.256 111 A HA 0.399 nan 4.320 nan 0.000 0.317 111 A C -1.848 175.884 177.584 0.247 0.000 1.318 111 A CA -1.713 50.474 52.037 0.250 0.000 0.894 111 A CB 1.993 21.131 19.000 0.230 0.000 1.165 111 A HN 0.431 8.851 8.150 0.451 0.000 0.525 112 A N 4.931 127.837 122.820 0.143 0.000 2.401 112 A HA 0.307 nan 4.320 nan 0.000 0.259 112 A C -2.003 175.558 177.584 -0.038 0.000 1.103 112 A CA -3.219 48.835 52.037 0.029 0.000 0.789 112 A CB -0.721 18.305 19.000 0.043 0.000 1.035 112 A HN 0.295 8.522 8.150 0.128 0.000 0.491 113 P HA 0.093 nan 4.420 nan 0.000 0.280 113 P C -1.288 175.923 177.300 -0.148 0.000 1.244 113 P CA -0.727 62.292 63.100 -0.136 0.000 0.784 113 P CB 0.643 32.076 31.700 -0.445 0.000 0.913 114 S N 2.872 118.504 115.700 -0.112 0.000 2.410 114 S HA 0.104 nan 4.470 nan 0.000 0.304 114 S C -0.564 173.760 174.600 -0.460 0.000 1.095 114 S CA -0.894 57.133 58.200 -0.289 0.000 1.089 114 S CB 0.306 63.356 63.200 -0.250 0.000 0.968 114 S HN -0.177 8.133 8.310 0.001 0.000 0.480 115 V N 3.828 123.453 119.914 -0.482 0.000 2.546 115 V HA 0.515 nan 4.120 nan 0.000 0.284 115 V C -2.024 173.701 176.094 -0.615 0.000 1.050 115 V CA -1.183 60.873 62.300 -0.406 0.000 0.981 115 V CB 1.169 32.823 31.823 -0.282 0.000 0.990 115 V HN 0.326 8.270 8.190 -0.409 0.000 0.474 116 F N 6.741 126.605 119.950 -0.143 0.000 2.563 116 F HA 0.289 nan 4.527 nan 0.000 0.316 116 F C -1.788 173.755 175.800 -0.428 0.000 1.076 116 F CA -1.796 56.020 58.000 -0.307 0.000 0.921 116 F CB 3.993 42.787 39.000 -0.344 0.000 1.209 116 F HN 0.539 8.849 8.300 0.017 0.000 0.462 117 I N 1.095 121.455 120.570 -0.350 0.000 2.498 117 I HA 0.507 nan 4.170 nan 0.000 0.290 117 I C -1.978 173.882 176.117 -0.428 0.000 1.032 117 I CA -1.176 59.996 61.300 -0.212 0.000 1.073 117 I CB 2.811 40.858 38.000 0.077 0.000 1.251 117 I HN 0.079 8.099 8.210 -0.317 0.000 0.426 118 F N 7.467 127.507 119.950 0.150 0.000 2.467 118 F HA 0.577 nan 4.527 nan 0.000 0.336 118 F C -2.469 173.264 175.800 -0.111 0.000 1.123 118 F CA -3.378 54.624 58.000 0.002 0.000 0.964 118 F CB 1.771 40.779 39.000 0.013 0.000 1.136 118 F HN 0.819 9.129 8.300 0.219 0.120 0.447 119 P HA 0.385 nan 4.420 nan 0.000 0.278 119 P C -2.326 174.836 177.300 -0.230 0.000 1.258 119 P CA -2.221 60.560 63.100 -0.531 0.000 0.811 119 P CB -0.356 30.704 31.700 -1.066 0.000 1.063 120 P HA 0.093 nan 4.420 nan 0.000 0.275 120 P C -0.476 176.729 177.300 -0.159 0.000 1.227 120 P CA -0.325 62.632 63.100 -0.238 0.000 0.781 120 P CB 0.440 31.887 31.700 -0.422 0.000 0.906 121 S N 2.461 118.091 115.700 -0.116 0.000 2.603 121 S HA -0.048 nan 4.470 nan 0.000 0.268 121 S C 1.213 175.775 174.600 -0.062 0.000 1.317 121 S CA -0.066 58.089 58.200 -0.075 0.000 1.012 121 S CB 1.503 64.664 63.200 -0.066 0.000 0.926 121 S HN 0.117 8.356 8.310 -0.118 0.000 0.539 122 D N 2.951 123.332 120.400 -0.032 0.000 2.178 122 D HA -0.260 nan 4.640 nan 0.000 0.201 122 D C 1.889 178.175 176.300 -0.023 0.000 0.980 122 D CA 4.077 58.068 54.000 -0.015 0.000 0.842 122 D CB -0.144 40.657 40.800 0.001 0.000 0.948 122 D HN 0.594 8.949 8.370 -0.025 0.000 0.472 123 E N -2.120 118.062 120.200 -0.030 0.000 2.110 123 E HA -0.282 nan 4.350 nan 0.000 0.193 123 E C 2.222 178.799 176.600 -0.039 0.000 0.988 123 E CA 2.895 59.277 56.400 -0.031 0.000 0.804 123 E CB -0.600 29.081 29.700 -0.032 0.000 0.745 123 E HN 0.374 8.701 8.360 -0.032 0.014 0.458 124 Q N -0.328 119.439 119.800 -0.055 0.000 2.096 124 Q HA -0.170 nan 4.340 nan 0.000 0.197 124 Q C 2.476 178.435 176.000 -0.068 0.000 0.964 124 Q CA 2.612 58.374 55.803 -0.068 0.000 0.838 124 Q CB 0.180 28.861 28.738 -0.094 0.000 0.906 124 Q HN -0.757 7.367 8.270 -0.060 0.110 0.444 125 L N -1.776 119.404 121.223 -0.072 0.000 2.261 125 L HA -0.325 nan 4.340 nan 0.000 0.216 125 L C 2.570 179.428 176.870 -0.020 0.000 1.114 125 L CA 2.438 57.246 54.840 -0.053 0.000 0.777 125 L CB -0.466 41.578 42.059 -0.026 0.000 0.910 125 L HN -0.132 8.053 8.230 -0.075 0.000 0.440 126 K N 0.506 120.894 120.400 -0.019 0.000 2.057 126 K HA -0.261 nan 4.320 nan 0.000 0.207 126 K C 1.093 177.685 176.600 -0.012 0.000 1.049 126 K CA 2.702 58.983 56.287 -0.010 0.000 0.931 126 K CB -0.277 32.216 32.500 -0.012 0.000 0.714 126 K HN -0.141 7.949 8.250 -0.027 0.144 0.440 127 S N -2.759 112.928 115.700 -0.022 0.000 2.537 127 S HA -0.155 nan 4.470 nan 0.000 0.240 127 S C 0.378 174.967 174.600 -0.017 0.000 0.981 127 S CA 1.046 59.233 58.200 -0.021 0.000 0.948 127 S CB 0.419 63.601 63.200 -0.030 0.000 0.759 127 S HN -0.441 7.752 8.310 -0.029 0.099 0.531 128 G N 0.137 108.929 108.800 -0.014 0.000 2.175 128 G HA2 -0.382 nan 3.960 nan 0.000 0.244 128 G HA3 -0.382 nan 3.960 nan 0.000 0.244 128 G C -1.194 173.699 174.900 -0.012 0.000 0.982 128 G CA 0.458 45.555 45.100 -0.005 0.000 0.641 128 G HN -0.287 7.789 8.290 -0.015 0.205 0.527 129 T N 1.348 115.881 114.554 -0.036 0.000 2.924 129 T HA 0.766 nan 4.350 nan 0.000 0.291 129 T C -1.775 172.856 174.700 -0.115 0.000 1.045 129 T CA -1.081 60.985 62.100 -0.057 0.000 1.015 129 T CB 2.590 71.424 68.868 -0.057 0.000 1.103 129 T HN -0.827 7.326 8.240 -0.041 0.062 0.496 130 A N 3.024 125.748 122.820 -0.160 0.000 2.385 130 A HA 0.480 nan 4.320 nan 0.000 0.290 130 A C -2.147 175.253 177.584 -0.306 0.000 1.094 130 A CA -0.883 50.951 52.037 -0.337 0.000 0.729 130 A CB 2.643 21.324 19.000 -0.531 0.000 1.194 130 A HN 0.888 8.970 8.150 -0.114 0.000 0.442 131 S N 4.313 119.843 115.700 -0.283 0.000 2.498 131 S HA 0.691 nan 4.470 nan 0.000 0.317 131 S C -1.535 172.949 174.600 -0.194 0.000 1.090 131 S CA -1.032 57.043 58.200 -0.209 0.000 1.089 131 S CB 1.707 64.832 63.200 -0.126 0.000 0.997 131 S HN 0.329 8.704 8.310 -0.283 -0.235 0.470 132 V N 6.631 126.435 119.914 -0.184 0.000 2.384 132 V HA 0.543 nan 4.120 nan 0.000 0.287 132 V C -2.037 174.160 176.094 0.173 0.000 1.020 132 V CA -1.643 60.658 62.300 0.002 0.000 0.850 132 V CB 2.236 34.129 31.823 0.116 0.000 0.987 132 V HN 0.515 8.542 8.190 -0.271 0.000 0.436 133 V N 8.719 128.845 119.914 0.352 0.000 2.716 133 V HA 0.674 nan 4.120 nan 0.000 0.304 133 V C -1.901 174.550 176.094 0.595 0.000 1.053 133 V CA -2.222 60.370 62.300 0.486 0.000 0.984 133 V CB 2.286 34.340 31.823 0.385 0.000 1.021 133 V HN 0.576 8.945 8.190 0.298 0.000 0.467 134 c N 5.775 124.669 118.600 0.490 0.000 2.571 134 c HA 0.612 nan 4.570 nan 0.000 0.343 134 c C -1.858 172.346 174.090 0.190 0.000 1.082 134 c CA -0.691 55.754 56.329 0.194 0.000 1.339 134 c CB 0.613 43.001 42.510 -0.202 0.000 1.893 134 c HN 0.141 8.673 8.230 0.503 0.000 0.445 135 L N 8.449 129.826 121.223 0.257 0.000 2.276 135 L HA 0.809 nan 4.340 nan 0.000 0.286 135 L C -2.044 174.951 176.870 0.207 0.000 1.061 135 L CA -0.925 54.094 54.840 0.300 0.000 0.807 135 L CB 2.277 44.622 42.059 0.476 0.000 1.177 135 L HN 0.778 9.162 8.230 0.257 0.000 0.429 136 L N 7.021 128.335 121.223 0.153 0.000 2.275 136 L HA 0.338 nan 4.340 nan 0.000 0.288 136 L C -1.861 175.181 176.870 0.287 0.000 1.046 136 L CA -0.680 54.189 54.840 0.048 0.000 0.805 136 L CB 1.006 42.940 42.059 -0.209 0.000 1.193 136 L HN 1.033 9.265 8.230 0.184 0.108 0.426 137 N N 3.248 122.115 118.700 0.278 0.000 2.314 137 N HA 0.204 nan 4.740 nan 0.000 0.304 137 N C -1.150 174.566 175.510 0.343 0.000 1.073 137 N CA -1.033 52.230 53.050 0.354 0.000 0.822 137 N CB 2.660 41.391 38.487 0.406 0.000 1.280 137 N HN 0.007 8.368 8.380 0.131 0.098 0.489 138 N N 4.249 123.112 118.700 0.273 0.000 2.669 138 N HA -0.431 nan 4.740 nan 0.000 0.266 138 N C -1.100 174.541 175.510 0.219 0.000 1.024 138 N CA 1.506 54.659 53.050 0.171 0.000 0.766 138 N CB -0.977 37.591 38.487 0.135 0.000 0.898 138 N HN 0.029 8.554 8.380 0.241 0.000 0.548 139 F N -4.288 115.734 119.950 0.119 0.000 2.631 139 F HA 0.706 nan 4.527 nan 0.000 0.350 139 F C -2.543 173.471 175.800 0.356 0.000 1.080 139 F CA -2.405 55.648 58.000 0.088 0.000 1.026 139 F CB 2.246 41.120 39.000 -0.211 0.000 1.347 139 F HN -0.177 7.981 8.300 -0.063 0.104 0.501 140 Y N -2.362 118.203 120.300 0.441 0.000 2.458 140 Y HA 0.193 nan 4.550 nan 0.000 0.330 140 Y C -2.921 173.271 175.900 0.486 0.000 1.292 140 Y CA -0.637 57.724 58.100 0.434 0.000 1.262 140 Y CB 2.803 41.388 38.460 0.208 0.000 1.324 140 Y HN 0.373 9.039 8.280 0.644 0.000 0.468 141 P HA 0.197 nan 4.420 nan 0.000 0.274 141 P C -0.246 176.976 177.300 -0.130 0.000 1.260 141 P CA -0.305 62.382 63.100 -0.688 0.000 0.793 141 P CB 1.517 32.985 31.700 -0.386 0.000 1.048 142 R N -1.375 118.927 120.500 -0.330 0.000 2.189 142 R HA -0.329 nan 4.340 nan 0.000 0.223 142 R C 0.276 176.531 176.300 -0.074 0.000 1.092 142 R CA 1.694 57.476 56.100 -0.530 0.000 0.989 142 R CB 0.151 29.880 30.300 -0.952 0.000 0.876 142 R HN -0.072 8.307 8.270 -0.361 -0.326 0.457 143 E N -0.154 119.999 120.200 -0.079 0.000 2.383 143 E HA -0.203 nan 4.350 nan 0.000 0.257 143 E C -1.971 174.624 176.600 -0.010 0.000 1.079 143 E CA 0.713 57.077 56.400 -0.060 0.000 0.934 143 E CB 0.034 29.673 29.700 -0.102 0.000 0.978 143 E HN -0.064 8.181 8.360 -0.132 0.035 0.462 144 A N 3.540 126.364 122.820 0.007 0.000 2.606 144 A HA 0.481 nan 4.320 nan 0.000 0.293 144 A C -2.165 175.381 177.584 -0.063 0.000 1.082 144 A CA -0.913 51.110 52.037 -0.023 0.000 0.685 144 A CB 3.352 22.242 19.000 -0.183 0.000 1.284 144 A HN -0.230 7.915 8.150 -0.008 0.000 0.408 145 K N 1.796 122.145 120.400 -0.084 0.000 2.637 145 K HA 0.303 nan 4.320 nan 0.000 0.248 145 K C -1.751 174.787 176.600 -0.103 0.000 0.971 145 K CA -0.340 55.905 56.287 -0.069 0.000 0.858 145 K CB 2.520 34.991 32.500 -0.048 0.000 1.170 145 K HN 0.119 8.311 8.250 -0.097 0.000 0.443 146 V N 6.132 125.984 119.914 -0.102 0.000 2.432 146 V HA 0.216 nan 4.120 nan 0.000 0.275 146 V C -1.229 174.782 176.094 -0.139 0.000 1.043 146 V CA -0.592 61.603 62.300 -0.174 0.000 0.925 146 V CB -0.106 31.606 31.823 -0.184 0.000 0.985 146 V HN 0.531 8.683 8.190 -0.063 0.000 0.466 147 Q N 6.743 126.423 119.800 -0.200 0.000 2.310 147 Q HA 0.394 nan 4.340 nan 0.000 0.270 147 Q C -1.623 174.305 176.000 -0.121 0.000 1.025 147 Q CA -1.257 54.495 55.803 -0.085 0.000 0.772 147 Q CB 4.176 32.886 28.738 -0.047 0.000 1.253 147 Q HN -0.042 8.069 8.270 -0.264 0.000 0.450 148 W N 5.004 126.308 121.300 0.006 0.000 2.365 148 W HA 0.352 nan 4.660 nan 0.000 0.316 148 W C -0.907 175.603 176.519 -0.016 0.000 1.164 148 W CA -1.062 56.290 57.345 0.013 0.000 1.204 148 W CB 1.746 31.230 29.460 0.041 0.000 1.213 148 W HN 0.550 8.932 8.180 0.335 0.000 0.539 149 K N 0.958 121.497 120.400 0.232 0.000 2.507 149 K HA 0.667 nan 4.320 nan 0.000 0.252 149 K C -1.794 174.807 176.600 0.002 0.000 0.943 149 K CA -0.739 55.592 56.287 0.072 0.000 0.808 149 K CB 3.248 35.751 32.500 0.006 0.000 1.142 149 K HN 0.751 9.067 8.250 0.284 0.104 0.426 150 V N 4.224 124.068 119.914 -0.117 0.000 2.334 150 V HA 0.302 nan 4.120 nan 0.000 0.281 150 V C 0.059 175.939 176.094 -0.357 0.000 1.016 150 V CA -1.033 61.054 62.300 -0.356 0.000 0.832 150 V CB 0.310 31.857 31.823 -0.460 0.000 0.999 150 V HN 0.400 8.532 8.190 -0.096 0.000 0.439 151 D N 10.174 130.370 120.400 -0.340 0.000 2.723 151 D HA -0.445 nan 4.640 nan 0.000 0.236 151 D C -0.611 175.614 176.300 -0.124 0.000 1.138 151 D CA 1.507 55.389 54.000 -0.195 0.000 0.676 151 D CB -1.512 39.233 40.800 -0.093 0.000 1.069 151 D HN 1.098 9.107 8.370 -0.421 0.109 0.430 152 N N -6.647 111.981 118.700 -0.119 0.000 2.741 152 N HA -0.472 nan 4.740 nan 0.000 0.251 152 N C -1.821 173.654 175.510 -0.058 0.000 1.112 152 N CA 1.094 54.099 53.050 -0.075 0.000 0.750 152 N CB -0.221 38.231 38.487 -0.058 0.000 1.119 152 N HN 0.467 8.755 8.380 -0.146 0.004 0.561 153 A N -2.397 120.380 122.820 -0.073 0.000 2.340 153 A HA 0.261 nan 4.320 nan 0.000 0.331 153 A C -1.518 176.047 177.584 -0.031 0.000 1.140 153 A CA -1.465 50.541 52.037 -0.051 0.000 0.801 153 A CB 2.746 21.708 19.000 -0.063 0.000 1.234 153 A HN -0.598 7.310 8.150 -0.109 0.176 0.469 154 L N 0.852 122.069 121.223 -0.009 0.000 2.319 154 L HA 0.184 nan 4.340 nan 0.000 0.280 154 L C -0.063 176.822 176.870 0.025 0.000 1.099 154 L CA -0.382 54.468 54.840 0.017 0.000 0.828 154 L CB 0.656 42.725 42.059 0.017 0.000 1.150 154 L HN 0.384 8.608 8.230 -0.010 0.000 0.442 155 Q N 6.247 126.082 119.800 0.058 0.000 2.212 155 Q HA 0.378 nan 4.340 nan 0.000 0.238 155 Q C -0.970 175.070 176.000 0.066 0.000 0.955 155 Q CA -1.402 54.433 55.803 0.053 0.000 0.906 155 Q CB 1.499 30.277 28.738 0.065 0.000 1.215 155 Q HN -0.029 8.298 8.270 0.095 0.000 0.478 156 S N -0.298 115.429 115.700 0.045 0.000 2.542 156 S HA 0.120 nan 4.470 nan 0.000 0.276 156 S C 0.328 174.947 174.600 0.032 0.000 1.148 156 S CA 0.462 58.690 58.200 0.047 0.000 0.886 156 S CB 2.032 65.256 63.200 0.040 0.000 1.109 156 S HN 0.282 8.609 8.310 0.028 0.000 0.458 157 G N 2.435 111.256 108.800 0.035 0.000 2.160 157 G HA2 -0.344 nan 3.960 nan 0.000 0.251 157 G HA3 -0.344 nan 3.960 nan 0.000 0.251 157 G C -0.719 174.186 174.900 0.009 0.000 1.008 157 G CA 0.219 45.333 45.100 0.025 0.000 0.724 157 G HN 0.554 8.873 8.290 0.048 0.000 0.514 158 N N -2.810 115.888 118.700 -0.004 0.000 2.232 158 N HA 0.003 nan 4.740 nan 0.000 0.240 158 N C -1.455 174.006 175.510 -0.083 0.000 1.307 158 N CA -0.620 52.404 53.050 -0.042 0.000 0.859 158 N CB 1.019 39.471 38.487 -0.059 0.000 1.260 158 N HN 0.351 8.706 8.380 0.010 0.032 0.501 159 S N -1.630 114.056 115.700 -0.024 0.000 2.599 159 S HA 0.456 nan 4.470 nan 0.000 0.287 159 S C -1.455 173.184 174.600 0.065 0.000 1.105 159 S CA -1.095 57.106 58.200 0.002 0.000 0.899 159 S CB 2.400 65.667 63.200 0.112 0.000 1.100 159 S HN -0.614 7.706 8.310 0.016 0.000 0.482 160 Q N 0.357 120.212 119.800 0.092 0.000 2.289 160 Q HA 0.321 nan 4.340 nan 0.000 0.270 160 Q C -1.591 174.483 176.000 0.124 0.000 1.038 160 Q CA -0.807 55.050 55.803 0.090 0.000 0.812 160 Q CB 4.447 33.219 28.738 0.057 0.000 1.300 160 Q HN 0.299 8.632 8.270 0.105 0.000 0.427 161 E N 2.893 123.161 120.200 0.114 0.000 2.221 161 E HA 0.681 nan 4.350 nan 0.000 0.268 161 E C -1.110 175.552 176.600 0.103 0.000 0.933 161 E CA -1.443 55.030 56.400 0.121 0.000 0.809 161 E CB 2.637 32.406 29.700 0.114 0.000 1.190 161 E HN 0.297 8.715 8.360 0.097 0.000 0.406 162 S N 1.488 117.256 115.700 0.113 0.000 2.775 162 S HA 0.282 nan 4.470 nan 0.000 0.277 162 S C -0.907 173.768 174.600 0.125 0.000 1.156 162 S CA -0.702 57.559 58.200 0.103 0.000 1.081 162 S CB 1.346 64.599 63.200 0.088 0.000 1.054 162 S HN -0.019 8.369 8.310 0.131 0.000 0.482 163 V N 4.870 124.858 119.914 0.124 0.000 2.530 163 V HA 0.213 nan 4.120 nan 0.000 0.282 163 V C 0.090 176.283 176.094 0.165 0.000 1.048 163 V CA -0.091 62.302 62.300 0.154 0.000 0.997 163 V CB 0.087 31.978 31.823 0.113 0.000 0.987 163 V HN 0.346 8.599 8.190 0.105 0.000 0.477 164 T N 8.638 123.305 114.554 0.188 0.000 2.752 164 T HA -0.007 nan 4.350 nan 0.000 0.295 164 T C -0.194 174.602 174.700 0.160 0.000 0.923 164 T CA 0.333 62.518 62.100 0.141 0.000 1.112 164 T CB 0.272 69.202 68.868 0.104 0.000 0.884 164 T HN 0.278 8.645 8.240 0.212 0.000 0.525 165 E N 7.249 127.515 120.200 0.110 0.000 2.376 165 E HA -0.055 nan 4.350 nan 0.000 0.266 165 E C -0.598 175.999 176.600 -0.005 0.000 1.009 165 E CA -0.363 56.089 56.400 0.086 0.000 0.902 165 E CB 1.127 30.867 29.700 0.067 0.000 0.972 165 E HN 0.199 8.613 8.360 0.090 0.000 0.439 166 Q N 4.492 124.244 119.800 -0.080 0.000 2.288 166 Q HA -0.000 nan 4.340 nan 0.000 0.258 166 Q C -0.699 175.254 176.000 -0.078 0.000 0.957 166 Q CA -0.511 55.200 55.803 -0.153 0.000 0.919 166 Q CB 0.822 29.360 28.738 -0.334 0.000 1.185 166 Q HN 0.085 8.313 8.270 -0.069 0.000 0.408 167 D N 3.260 123.624 120.400 -0.061 0.000 2.381 167 D HA 0.078 nan 4.640 nan 0.000 0.235 167 D C -1.080 175.194 176.300 -0.043 0.000 1.068 167 D CA -0.459 53.519 54.000 -0.037 0.000 0.832 167 D CB 0.863 41.649 40.800 -0.024 0.000 1.101 167 D HN 0.187 8.518 8.370 -0.065 0.000 0.515 168 S N 3.860 119.538 115.700 -0.036 0.000 4.138 168 S HA -0.227 nan 4.470 nan 0.000 0.407 168 S C 0.215 174.782 174.600 -0.055 0.000 0.919 168 S CA 0.687 58.865 58.200 -0.037 0.000 1.144 168 S CB -0.162 63.017 63.200 -0.034 0.000 0.811 168 S HN 0.530 8.823 8.310 -0.029 0.000 0.533 169 K N 0.068 120.437 120.400 -0.052 0.000 3.032 169 K HA -0.279 nan 4.320 nan 0.000 0.233 169 K C -0.745 175.805 176.600 -0.083 0.000 0.779 169 K CA 0.964 57.214 56.287 -0.062 0.000 0.962 169 K CB -1.492 30.999 32.500 -0.016 0.000 0.823 169 K HN 0.281 8.512 8.250 -0.032 0.000 0.444 170 D N -3.476 116.863 120.400 -0.101 0.000 2.892 170 D HA 0.083 nan 4.640 nan 0.000 0.291 170 D C -0.791 175.413 176.300 -0.160 0.000 1.341 170 D CA -0.475 53.445 54.000 -0.132 0.000 0.844 170 D CB -0.493 40.254 40.800 -0.090 0.000 1.093 170 D HN -0.395 7.887 8.370 -0.083 0.038 0.480 171 S N -0.290 115.297 115.700 -0.189 0.000 2.788 171 S HA 0.320 nan 4.470 nan 0.000 0.291 171 S C -1.245 173.235 174.600 -0.200 0.000 1.061 171 S CA -0.374 57.717 58.200 -0.181 0.000 0.923 171 S CB 2.463 65.558 63.200 -0.175 0.000 1.339 171 S HN -0.085 8.019 8.310 -0.201 0.086 0.591 172 T N -2.500 111.942 114.554 -0.186 0.000 2.841 172 T HA 0.469 nan 4.350 nan 0.000 0.296 172 T C -1.774 172.725 174.700 -0.334 0.000 1.166 172 T CA -1.550 60.459 62.100 -0.151 0.000 1.007 172 T CB 2.934 71.778 68.868 -0.039 0.000 1.253 172 T HN 0.044 8.167 8.240 -0.196 0.000 0.511 173 Y N -1.712 118.351 120.300 -0.396 0.000 2.631 173 Y HA 0.389 nan 4.550 nan 0.000 0.328 173 Y C -0.914 174.702 175.900 -0.472 0.000 1.118 173 Y CA -2.517 55.235 58.100 -0.580 0.000 1.206 173 Y CB 3.670 41.461 38.460 -1.115 0.000 1.337 173 Y HN 0.663 8.661 8.280 -0.285 0.112 0.515 174 S N -1.694 114.042 115.700 0.060 0.000 2.536 174 S HA 0.735 nan 4.470 nan 0.000 0.271 174 S C -2.588 172.243 174.600 0.386 0.000 1.134 174 S CA -0.449 57.937 58.200 0.310 0.000 0.897 174 S CB 2.784 66.105 63.200 0.202 0.000 1.094 174 S HN 0.416 8.802 8.310 0.127 0.000 0.473 175 L N 2.627 124.121 121.223 0.452 0.000 2.455 175 L HA 0.660 nan 4.340 nan 0.000 0.264 175 L C -2.630 174.375 176.870 0.225 0.000 0.968 175 L CA -0.870 54.159 54.840 0.315 0.000 0.827 175 L CB 3.986 46.246 42.059 0.335 0.000 1.317 175 L HN 0.770 9.284 8.230 0.473 0.000 0.407 176 S N 5.363 121.179 115.700 0.193 0.000 2.472 176 S HA 0.537 nan 4.470 nan 0.000 0.303 176 S C -2.172 172.551 174.600 0.205 0.000 1.099 176 S CA -1.087 57.232 58.200 0.199 0.000 1.077 176 S CB 1.616 64.922 63.200 0.177 0.000 1.031 176 S HN -0.020 8.398 8.310 0.180 0.000 0.487 177 S N 3.535 119.397 115.700 0.270 0.000 2.640 177 S HA 0.411 nan 4.470 nan 0.000 0.320 177 S C -1.341 173.558 174.600 0.498 0.000 1.097 177 S CA -1.306 57.119 58.200 0.374 0.000 1.092 177 S CB 1.279 64.729 63.200 0.416 0.000 0.988 177 S HN 0.084 8.564 8.310 0.283 0.000 0.470 178 T N 9.300 124.023 114.554 0.282 0.000 2.758 178 T HA 0.414 nan 4.350 nan 0.000 0.285 178 T C -1.560 173.097 174.700 -0.072 0.000 0.981 178 T CA -0.366 61.811 62.100 0.129 0.000 0.965 178 T CB 0.790 69.699 68.868 0.068 0.000 0.927 178 T HN 0.636 9.008 8.240 0.221 0.000 0.448 179 L N 8.268 129.263 121.223 -0.379 0.000 2.262 179 L HA 0.551 nan 4.340 nan 0.000 0.288 179 L C -1.900 174.762 176.870 -0.346 0.000 1.035 179 L CA -1.114 53.365 54.840 -0.602 0.000 0.820 179 L CB 2.168 43.408 42.059 -1.364 0.000 1.204 179 L HN 0.303 8.307 8.230 -0.377 0.000 0.424 180 T N 9.859 124.288 114.554 -0.207 0.000 2.767 180 T HA 0.614 nan 4.350 nan 0.000 0.284 180 T C -1.044 173.598 174.700 -0.097 0.000 0.973 180 T CA 0.013 62.029 62.100 -0.140 0.000 0.996 180 T CB 0.555 69.368 68.868 -0.090 0.000 0.927 180 T HN 0.111 8.244 8.240 -0.179 0.000 0.456 181 L N 5.498 126.678 121.223 -0.072 0.000 2.350 181 L HA 0.609 nan 4.340 nan 0.000 0.260 181 L C -1.066 175.814 176.870 0.017 0.000 1.015 181 L CA -1.886 52.958 54.840 0.008 0.000 0.821 181 L CB 4.872 46.989 42.059 0.098 0.000 1.370 181 L HN 1.099 9.149 8.230 -0.110 0.114 0.416 182 S N -0.470 115.262 115.700 0.052 0.000 2.580 182 S HA 0.123 nan 4.470 nan 0.000 0.274 182 S C 0.966 175.620 174.600 0.089 0.000 1.329 182 S CA -0.181 58.047 58.200 0.047 0.000 1.036 182 S CB 1.581 64.809 63.200 0.046 0.000 0.919 182 S HN 0.451 8.801 8.310 0.066 0.000 0.515 183 K N 4.973 125.413 120.400 0.068 0.000 2.034 183 K HA -0.477 nan 4.320 nan 0.000 0.214 183 K C 1.400 178.090 176.600 0.149 0.000 1.051 183 K CA 4.039 60.392 56.287 0.110 0.000 0.931 183 K CB -0.336 32.203 32.500 0.065 0.000 0.715 183 K HN 0.205 8.477 8.250 0.035 0.000 0.446 184 A N -3.494 119.384 122.820 0.097 0.000 1.940 184 A HA -0.214 nan 4.320 nan 0.000 0.219 184 A C 1.711 179.354 177.584 0.098 0.000 1.176 184 A CA 2.715 54.801 52.037 0.081 0.000 0.631 184 A CB -1.170 17.860 19.000 0.050 0.000 0.814 184 A HN 0.259 8.453 8.150 0.074 0.000 0.446 185 D N -1.771 118.711 120.400 0.137 0.000 2.149 185 D HA -0.125 nan 4.640 nan 0.000 0.201 185 D C 1.627 178.111 176.300 0.306 0.000 0.972 185 D CA 2.565 56.677 54.000 0.187 0.000 0.835 185 D CB 0.223 41.139 40.800 0.192 0.000 0.966 185 D HN -0.643 7.689 8.370 0.128 0.115 0.476 186 Y N 0.960 121.365 120.300 0.175 0.000 2.274 186 Y HA -0.404 nan 4.550 nan 0.000 0.290 186 Y C 1.772 177.826 175.900 0.256 0.000 1.145 186 Y CA 3.400 61.637 58.100 0.229 0.000 1.203 186 Y CB 0.450 38.950 38.460 0.067 0.000 0.984 186 Y HN 0.110 8.513 8.280 0.340 0.081 0.533 187 E N -3.725 116.542 120.200 0.113 0.000 2.476 187 E HA -0.089 nan 4.350 nan 0.000 0.191 187 E C -0.245 176.328 176.600 -0.045 0.000 1.064 187 E CA 0.650 57.052 56.400 0.004 0.000 0.866 187 E CB -0.464 29.276 29.700 0.067 0.000 0.952 187 E HN -0.123 8.341 8.360 0.201 0.017 0.492 188 K N -1.928 118.425 120.400 -0.078 0.000 2.373 188 K HA -0.014 nan 4.320 nan 0.000 0.202 188 K C -0.765 175.512 176.600 -0.538 0.000 1.025 188 K CA -0.372 55.752 56.287 -0.271 0.000 1.115 188 K CB 0.681 32.997 32.500 -0.307 0.000 0.858 188 K HN -0.641 7.412 8.250 0.019 0.209 0.525 189 H N -1.680 117.337 119.070 -0.088 0.000 2.946 189 H HA 0.313 nan 4.556 nan 0.000 0.365 189 H C -1.218 173.963 175.328 -0.246 0.000 1.197 189 H CA -1.132 54.798 56.048 -0.197 0.000 1.131 189 H CB 3.729 33.306 29.762 -0.309 0.000 1.849 189 H HN -0.719 7.468 8.280 -0.043 0.067 0.555 190 K N -0.414 119.890 120.400 -0.160 0.000 2.218 190 K HA 0.281 nan 4.320 nan 0.000 0.214 190 K C -0.013 176.425 176.600 -0.269 0.000 1.033 190 K CA 0.999 57.194 56.287 -0.153 0.000 0.949 190 K CB 1.119 33.563 32.500 -0.093 0.000 0.993 190 K HN -0.141 8.537 8.250 -0.137 -0.511 0.464 191 V N 0.527 120.231 119.914 -0.349 0.000 2.432 191 V HA 0.263 nan 4.120 nan 0.000 0.275 191 V C -1.135 174.578 176.094 -0.635 0.000 1.043 191 V CA -0.024 62.053 62.300 -0.372 0.000 0.925 191 V CB -0.663 31.034 31.823 -0.210 0.000 0.985 191 V HN -0.123 8.240 8.190 -0.286 -0.344 0.466 192 Y N 6.951 126.958 120.300 -0.489 0.000 2.334 192 Y HA 0.528 nan 4.550 nan 0.000 0.336 192 Y C -1.859 173.913 175.900 -0.213 0.000 0.960 192 Y CA -1.674 56.176 58.100 -0.416 0.000 1.164 192 Y CB 1.484 39.441 38.460 -0.838 0.000 1.155 192 Y HN 0.768 8.713 8.280 -0.559 0.000 0.478 193 A N 3.914 126.789 122.820 0.091 0.000 2.380 193 A HA 0.854 nan 4.320 nan 0.000 0.315 193 A C -2.579 175.020 177.584 0.026 0.000 1.101 193 A CA -2.690 49.378 52.037 0.052 0.000 0.771 193 A CB 3.750 22.734 19.000 -0.027 0.000 1.287 193 A HN 1.087 9.298 8.150 0.101 0.000 0.436 194 c N 2.718 121.194 118.600 -0.207 0.000 2.407 194 c HA 0.564 nan 4.570 nan 0.000 0.328 194 c C -1.927 171.953 174.090 -0.349 0.000 1.137 194 c CA -1.954 54.036 56.329 -0.565 0.000 1.390 194 c CB 1.126 43.130 42.510 -0.843 0.000 1.989 194 c HN 0.933 8.973 8.230 -0.142 0.104 0.432 195 E N 8.723 128.750 120.200 -0.287 0.000 2.073 195 E HA 0.583 nan 4.350 nan 0.000 0.269 195 E C -1.660 174.818 176.600 -0.203 0.000 0.917 195 E CA -1.442 54.840 56.400 -0.196 0.000 0.757 195 E CB 2.345 31.969 29.700 -0.127 0.000 1.111 195 E HN 0.747 8.927 8.360 -0.300 0.000 0.410 196 V N 2.950 122.742 119.914 -0.203 0.000 2.863 196 V HA 0.740 nan 4.120 nan 0.000 0.307 196 V C -1.872 174.142 176.094 -0.134 0.000 1.061 196 V CA -2.567 59.617 62.300 -0.193 0.000 1.024 196 V CB 1.765 33.444 31.823 -0.239 0.000 1.049 196 V HN 0.190 8.260 8.190 -0.200 0.000 0.471 197 T N 5.693 120.182 114.554 -0.110 0.000 2.893 197 T HA 0.571 nan 4.350 nan 0.000 0.293 197 T C -2.474 172.225 174.700 -0.000 0.000 1.027 197 T CA -0.369 61.697 62.100 -0.058 0.000 0.988 197 T CB 2.046 70.879 68.868 -0.057 0.000 1.043 197 T HN -0.071 8.091 8.240 -0.129 0.000 0.461 198 H N 4.048 123.052 119.070 -0.111 0.000 3.024 198 H HA 0.303 nan 4.556 nan 0.000 0.324 198 H C -0.509 174.792 175.328 -0.045 0.000 1.347 198 H CA -0.083 55.908 56.048 -0.095 0.000 1.182 198 H CB 3.088 32.770 29.762 -0.134 0.000 1.889 198 H HN 0.186 8.485 8.280 0.033 0.000 0.528 199 Q N 3.253 122.849 119.800 -0.340 0.000 2.472 199 Q HA -0.094 nan 4.340 nan 0.000 0.208 199 Q C -0.130 175.893 176.000 0.038 0.000 0.958 199 Q CA 1.381 57.105 55.803 -0.132 0.000 0.932 199 Q CB -0.103 28.535 28.738 -0.166 0.000 1.007 199 Q HN 0.646 8.376 8.270 -0.899 0.000 0.508 200 G N -0.625 108.331 108.800 0.259 0.000 2.453 200 G HA2 -0.043 nan 3.960 nan 0.000 0.215 200 G HA3 -0.043 nan 3.960 nan 0.000 0.215 200 G C -0.291 174.683 174.900 0.123 0.000 1.147 200 G CA -0.049 45.196 45.100 0.241 0.000 0.802 200 G HN -0.497 8.044 8.290 0.526 0.065 0.535 201 L N 0.548 121.835 121.223 0.107 0.000 2.331 201 L HA 0.052 nan 4.340 nan 0.000 0.278 201 L C 0.838 177.719 176.870 0.017 0.000 1.106 201 L CA -0.629 54.231 54.840 0.035 0.000 0.824 201 L CB -0.177 41.886 42.059 0.008 0.000 1.142 201 L HN -0.830 7.500 8.230 0.166 0.000 0.443 202 S N 4.542 120.246 115.700 0.005 0.000 2.406 202 S HA -0.076 nan 4.470 nan 0.000 0.228 202 S C -0.187 174.407 174.600 -0.010 0.000 1.020 202 S CA 2.358 60.557 58.200 -0.001 0.000 0.965 202 S CB 0.394 63.593 63.200 -0.002 0.000 0.798 202 S HN 0.427 8.739 8.310 0.003 0.000 0.488 203 S N 0.809 116.499 115.700 -0.017 0.000 2.564 203 S HA 0.345 nan 4.470 nan 0.000 0.274 203 S C -2.567 172.012 174.600 -0.036 0.000 1.124 203 S CA -1.661 56.524 58.200 -0.025 0.000 0.869 203 S CB 1.869 65.054 63.200 -0.026 0.000 1.105 203 S HN -0.518 7.764 8.310 -0.017 0.018 0.472 204 P HA -0.049 nan 4.420 nan 0.000 0.263 204 P C -1.538 175.719 177.300 -0.071 0.000 1.195 204 P CA 0.267 63.332 63.100 -0.059 0.000 0.762 204 P CB 0.292 31.957 31.700 -0.058 0.000 0.799 205 V N 7.081 126.940 119.914 -0.091 0.000 2.389 205 V HA 0.054 nan 4.120 nan 0.000 0.264 205 V C -0.350 175.671 176.094 -0.120 0.000 1.049 205 V CA -0.201 62.037 62.300 -0.103 0.000 0.932 205 V CB 0.082 31.832 31.823 -0.123 0.000 1.011 205 V HN -0.041 8.091 8.190 -0.098 0.000 0.475 206 T N 11.291 125.784 114.554 -0.101 0.000 2.744 206 T HA 0.341 nan 4.350 nan 0.000 0.291 206 T C -1.278 173.365 174.700 -0.096 0.000 0.957 206 T CA -0.069 61.968 62.100 -0.104 0.000 1.002 206 T CB 0.208 69.028 68.868 -0.079 0.000 0.919 206 T HN 0.293 8.483 8.240 -0.083 0.000 0.468 207 K N 7.583 127.916 120.400 -0.112 0.000 2.270 207 K HA 0.491 nan 4.320 nan 0.000 0.255 207 K C -1.792 174.796 176.600 -0.020 0.000 0.936 207 K CA -1.191 55.051 56.287 -0.075 0.000 0.809 207 K CB 3.587 36.021 32.500 -0.111 0.000 1.131 207 K HN 0.810 8.864 8.250 -0.148 0.107 0.427 208 S N 0.989 116.716 115.700 0.045 0.000 2.656 208 S HA 0.726 nan 4.470 nan 0.000 0.273 208 S C -1.432 173.303 174.600 0.226 0.000 1.168 208 S CA -1.313 56.945 58.200 0.096 0.000 0.817 208 S CB 3.514 66.716 63.200 0.004 0.000 1.146 208 S HN 0.067 8.401 8.310 0.040 0.000 0.475 209 F N -4.915 115.121 119.950 0.142 0.000 2.631 209 F HA 0.303 nan 4.527 nan 0.000 0.308 209 F C -2.829 173.075 175.800 0.175 0.000 1.097 209 F CA -1.236 56.851 58.000 0.145 0.000 0.952 209 F CB 2.217 41.316 39.000 0.165 0.000 1.307 209 F HN 0.380 8.620 8.300 -0.100 0.000 0.450 210 N N 1.614 120.504 118.700 0.317 0.000 2.408 210 N HA 0.299 nan 4.740 nan 0.000 0.280 210 N C -1.245 174.476 175.510 0.352 0.000 1.002 210 N CA -0.706 52.454 53.050 0.183 0.000 0.907 210 N CB 1.578 40.132 38.487 0.111 0.000 1.161 210 N HN 0.228 8.832 8.380 0.373 0.000 0.488 211 R N 3.872 124.549 120.500 0.295 0.000 2.507 211 R HA -0.268 nan 4.340 nan 0.000 0.341 211 R C -0.529 175.886 176.300 0.193 0.000 0.960 211 R CA 1.707 57.992 56.100 0.308 0.000 1.032 211 R CB -0.795 29.581 30.300 0.127 0.000 0.933 211 R HN 0.578 8.833 8.270 0.161 0.111 0.418 212 G N 0.000 108.924 108.800 0.206 0.000 5.446 212 G HA2 0.000 nan 3.960 nan 0.000 0.244 212 G HA3 0.000 nan 3.960 nan 0.000 0.244 212 G CA 0.000 45.180 45.100 0.133 0.000 0.502 212 G HN 0.000 8.448 8.290 0.263 0.000 0.925