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 1o1y_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHVRVLAIR HVEIEDLGXX EDIFREKNWS FDYLDTPKGE KLERPLEEYS DATA SEQUENCE LVVLLGGYXG AYEEEKYPFL KYEFQLIEEI LKKEIPFLGI XLGSQXLAKV DATA SEQUENCE LGASVYRGKN GEEIGWYFVE KVSDNKFFRE FPDRLRVFQW HGDTFDLPRR DATA SEQUENCE ATRVFTSEKY ENQGFVYGKA VGLQFHIEVG ARTXKRWIEA YKDELEKKKI DATA SEQUENCE DPRLLLETAE REEKVLKGLL RSLLERXVES 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.207 175.328 -0.202 0.000 0.993 -2 H CA 0.000 55.932 56.048 -0.194 0.000 1.023 -2 H CB 0.000 29.701 29.762 -0.101 0.000 1.292 -1 H N 0.233 119.318 119.070 0.026 0.000 2.771 -1 H HA 0.025 4.579 4.556 -0.004 0.000 0.364 -1 H C 0.968 176.294 175.328 -0.003 0.000 1.133 -1 H CA 0.157 56.214 56.048 0.014 0.000 1.423 -1 H CB 0.717 30.461 29.762 -0.031 0.000 1.425 -1 H HN 0.389 nan 8.280 nan 0.000 0.606 0 H N 1.756 120.870 119.070 0.073 0.000 3.064 0 H HA -0.032 4.523 4.556 -0.003 0.000 0.329 0 H C -0.499 174.769 175.328 -0.099 0.000 1.020 0 H CA -0.010 56.043 56.048 0.008 0.000 1.402 0 H CB 0.451 30.227 29.762 0.023 0.000 1.379 0 H HN 0.258 nan 8.280 nan 0.000 0.594 1 V N 7.598 127.014 119.914 -0.830 0.000 2.455 1 V HA 0.150 4.269 4.120 -0.003 0.000 0.273 1 V C 0.785 176.590 176.094 -0.481 0.000 1.045 1 V CA 0.012 61.836 62.300 -0.794 0.000 0.976 1 V CB 0.802 31.644 31.823 -1.636 0.000 0.993 1 V HN 0.652 nan 8.190 nan 0.000 0.475 2 R N 3.892 124.232 120.500 -0.266 0.000 2.494 2 R HA 0.713 5.051 4.340 -0.003 0.000 0.305 2 R C -1.543 174.733 176.300 -0.041 0.000 0.959 2 R CA -0.489 55.559 56.100 -0.087 0.000 0.864 2 R CB 1.933 32.197 30.300 -0.060 0.000 1.159 2 R HN 0.536 nan 8.270 nan 0.000 0.446 3 V N 5.274 125.175 119.914 -0.021 0.000 2.483 3 V HA 0.363 4.481 4.120 -0.003 0.000 0.295 3 V C -0.555 175.542 176.094 0.005 0.000 1.035 3 V CA -0.962 61.279 62.300 -0.098 0.000 0.896 3 V CB 1.587 33.163 31.823 -0.411 0.000 0.986 3 V HN 0.607 nan 8.190 nan 0.000 0.447 4 L N 4.521 125.563 121.223 -0.301 0.000 2.264 4 L HA 0.794 5.132 4.340 -0.003 0.000 0.289 4 L C 0.275 176.974 176.870 -0.285 0.000 1.044 4 L CA -0.123 54.368 54.840 -0.580 0.000 0.807 4 L CB 0.972 42.372 42.059 -1.099 0.000 1.192 4 L HN 0.768 nan 8.230 nan 0.000 0.425 5 A N 7.101 129.803 122.820 -0.197 0.000 2.316 5 A HA 0.598 4.916 4.320 -0.003 0.000 0.324 5 A C -0.459 177.084 177.584 -0.068 0.000 1.375 5 A CA -0.427 51.519 52.037 -0.151 0.000 0.882 5 A CB -0.201 18.623 19.000 -0.294 0.000 1.152 5 A HN 0.691 nan 8.150 nan 0.000 0.512 6 I N 2.545 123.040 120.570 -0.126 0.000 2.301 6 I HA 0.319 4.487 4.170 -0.003 0.000 0.292 6 I C 0.640 176.594 176.117 -0.272 0.000 1.046 6 I CA -0.035 61.176 61.300 -0.147 0.000 1.282 6 I CB 0.772 38.679 38.000 -0.155 0.000 1.409 6 I HN 0.667 nan 8.210 nan 0.000 0.484 7 R N 5.149 125.521 120.500 -0.214 0.000 2.437 7 R HA 0.402 4.741 4.340 -0.003 0.000 0.310 7 R C -0.060 176.042 176.300 -0.330 0.000 0.955 7 R CA -0.436 55.512 56.100 -0.254 0.000 0.851 7 R CB 0.979 31.257 30.300 -0.036 0.000 1.161 7 R HN 0.643 nan 8.270 nan 0.000 0.446 8 H N 1.357 120.332 119.070 -0.159 0.000 2.553 8 H HA 0.222 4.776 4.556 -0.003 0.000 0.276 8 H C -0.191 174.969 175.328 -0.280 0.000 0.979 8 H CA 0.142 56.030 56.048 -0.266 0.000 1.268 8 H CB 1.081 30.690 29.762 -0.254 0.000 1.450 8 H HN 0.082 nan 8.280 nan 0.000 0.527 9 V N 0.880 120.732 119.914 -0.103 0.000 2.623 9 V HA 0.003 4.121 4.120 -0.003 0.000 0.304 9 V C 0.780 176.786 176.094 -0.148 0.000 1.054 9 V CA -0.596 61.635 62.300 -0.116 0.000 0.882 9 V CB 2.337 34.094 31.823 -0.110 0.000 1.002 9 V HN 0.312 nan 8.190 nan 0.000 0.424 10 E N 3.463 123.571 120.200 -0.152 0.000 2.085 10 E HA -0.203 4.146 4.350 -0.003 0.000 0.194 10 E C 1.673 178.159 176.600 -0.190 0.000 0.994 10 E CA 1.619 57.907 56.400 -0.186 0.000 0.801 10 E CB 0.174 29.776 29.700 -0.164 0.000 0.743 10 E HN 0.673 nan 8.360 nan 0.000 0.453 11 I N 1.426 121.867 120.570 -0.216 0.000 2.394 11 I HA -0.158 4.010 4.170 -0.003 0.000 0.251 11 I C 0.642 176.615 176.117 -0.241 0.000 1.136 11 I CA 1.176 62.316 61.300 -0.265 0.000 1.425 11 I CB -0.689 37.036 38.000 -0.459 0.000 1.079 11 I HN 0.126 nan 8.210 nan 0.000 0.425 12 E N 2.293 122.340 120.200 -0.256 0.000 2.028 12 E HA 0.027 4.376 4.350 -0.003 0.000 0.275 12 E C -0.210 176.422 176.600 0.054 0.000 1.171 12 E CA -0.325 56.009 56.400 -0.110 0.000 1.186 12 E CB 0.024 29.589 29.700 -0.226 0.000 1.256 12 E HN 0.413 nan 8.360 nan 0.000 0.474 13 D N 0.090 120.563 120.400 0.122 0.000 2.541 13 D HA 0.065 4.703 4.640 -0.003 0.000 0.276 13 D C 1.074 177.486 176.300 0.186 0.000 1.190 13 D CA -0.723 53.362 54.000 0.143 0.000 1.095 13 D CB 0.306 41.145 40.800 0.064 0.000 1.173 13 D HN 0.113 nan 8.370 nan 0.000 0.604 14 L N -0.638 120.703 121.223 0.197 0.000 2.456 14 L HA 0.180 4.518 4.340 -0.003 0.000 0.224 14 L C 1.494 178.318 176.870 -0.076 0.000 1.148 14 L CA 0.814 55.641 54.840 -0.022 0.000 0.825 14 L CB -1.136 40.772 42.059 -0.252 0.000 0.937 14 L HN 0.766 nan 8.230 nan 0.000 0.450 19 D N 1.413 121.659 120.400 -0.257 0.000 2.117 19 D HA -0.119 4.519 4.640 -0.003 0.000 0.197 19 D C 1.950 178.152 176.300 -0.162 0.000 0.987 19 D CA 1.361 55.273 54.000 -0.147 0.000 0.829 19 D CB -0.012 40.715 40.800 -0.121 0.000 0.961 19 D HN 0.323 nan 8.370 nan 0.000 0.460 20 I N 0.530 120.947 120.570 -0.255 0.000 2.226 20 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 20 I C 2.224 178.235 176.117 -0.176 0.000 1.100 20 I CA 0.713 61.871 61.300 -0.237 0.000 1.374 20 I CB -0.202 37.642 38.000 -0.260 0.000 1.057 20 I HN -0.118 nan 8.210 nan 0.000 0.413 21 F N 1.254 121.035 119.950 -0.282 0.000 2.134 21 F HA -0.130 4.395 4.527 -0.003 0.000 0.299 21 F C 2.682 178.452 175.800 -0.051 0.000 1.097 21 F CA 1.163 59.056 58.000 -0.180 0.000 1.264 21 F CB -1.236 37.695 39.000 -0.115 0.000 1.001 21 F HN -0.009 nan 8.300 nan 0.000 0.479 22 R N 0.291 120.899 120.500 0.179 0.000 2.081 22 R HA -0.158 4.180 4.340 -0.003 0.000 0.235 22 R C 2.046 178.383 176.300 0.062 0.000 1.131 22 R CA 1.501 57.705 56.100 0.173 0.000 0.960 22 R CB -0.479 29.910 30.300 0.149 0.000 0.856 22 R HN 0.335 nan 8.270 nan 0.000 0.436 23 E N 0.525 120.712 120.200 -0.023 0.000 2.118 23 E HA -0.191 4.157 4.350 -0.003 0.000 0.195 23 E C 1.260 177.806 176.600 -0.089 0.000 0.992 23 E CA 1.259 57.623 56.400 -0.061 0.000 0.804 23 E CB 0.112 29.750 29.700 -0.103 0.000 0.741 23 E HN 0.247 nan 8.360 nan 0.000 0.458 24 K N 0.152 120.435 120.400 -0.193 0.000 2.387 24 K HA 0.098 4.416 4.320 -0.003 0.000 0.198 24 K C -0.228 176.354 176.600 -0.030 0.000 1.022 24 K CA -0.021 56.102 56.287 -0.274 0.000 1.128 24 K CB 0.282 32.261 32.500 -0.868 0.000 0.853 24 K HN 0.049 nan 8.250 nan 0.000 0.523 25 N N 0.494 119.256 118.700 0.103 0.000 2.696 25 N HA -0.168 4.570 4.740 -0.003 0.000 0.249 25 N C -1.216 174.589 175.510 0.491 0.000 1.090 25 N CA 0.569 53.784 53.050 0.276 0.000 0.716 25 N CB -0.674 37.974 38.487 0.270 0.000 1.020 25 N HN 0.267 nan 8.380 nan 0.000 0.548 26 W N 0.991 122.376 121.300 0.142 0.000 2.253 26 W HA 0.333 4.991 4.660 -0.003 0.000 0.322 26 W C 0.778 177.429 176.519 0.220 0.000 1.342 26 W CA -1.040 56.328 57.345 0.038 0.000 1.218 26 W CB 0.146 29.508 29.460 -0.164 0.000 1.205 26 W HN -0.100 nan 8.180 nan 0.000 0.551 27 S N 3.677 119.628 115.700 0.419 0.000 2.576 27 S HA 0.560 5.028 4.470 -0.003 0.000 0.276 27 S C -0.641 174.135 174.600 0.292 0.000 1.339 27 S CA -0.223 58.136 58.200 0.266 0.000 1.039 27 S CB 0.169 63.466 63.200 0.162 0.000 0.902 27 S HN 0.272 nan 8.310 nan 0.000 0.516 28 F N -0.732 119.270 119.950 0.088 0.000 2.619 28 F HA 0.659 5.184 4.527 -0.003 0.000 0.308 28 F C -1.378 174.450 175.800 0.048 0.000 1.097 28 F CA -1.147 56.878 58.000 0.042 0.000 0.953 28 F CB 1.382 40.418 39.000 0.061 0.000 1.287 28 F HN 0.224 nan 8.300 nan 0.000 0.446 29 D N 2.140 122.623 120.400 0.138 0.000 2.391 29 D HA 0.232 4.870 4.640 -0.003 0.000 0.245 29 D C -1.227 175.110 176.300 0.061 0.000 1.069 29 D CA -0.200 53.852 54.000 0.087 0.000 0.831 29 D CB 1.855 42.768 40.800 0.188 0.000 1.204 29 D HN 0.566 nan 8.370 nan 0.000 0.503 30 Y N 0.945 121.326 120.300 0.134 0.000 2.359 30 Y HA 0.239 4.788 4.550 -0.003 0.000 0.330 30 Y C 0.371 176.284 175.900 0.023 0.000 1.143 30 Y CA -0.588 57.563 58.100 0.086 0.000 1.318 30 Y CB 1.000 39.509 38.460 0.082 0.000 1.234 30 Y HN 0.222 nan 8.280 nan 0.000 0.522 31 L N 4.961 126.277 121.223 0.155 0.000 2.318 31 L HA 0.370 4.708 4.340 -0.003 0.000 0.277 31 L C -1.048 175.850 176.870 0.046 0.000 1.008 31 L CA -0.363 54.526 54.840 0.082 0.000 0.846 31 L CB 0.669 42.753 42.059 0.041 0.000 1.220 31 L HN 0.541 nan 8.230 nan 0.000 0.423 32 D N 3.882 124.293 120.400 0.018 0.000 2.524 32 D HA 0.107 4.745 4.640 -0.003 0.000 0.222 32 D C 1.193 177.441 176.300 -0.088 0.000 1.142 32 D CA 0.281 54.242 54.000 -0.064 0.000 0.973 32 D CB 1.236 41.985 40.800 -0.084 0.000 1.025 32 D HN 0.725 nan 8.370 nan 0.000 0.519 33 T N -1.103 113.401 114.554 -0.084 0.000 2.833 33 T HA -0.076 4.272 4.350 -0.003 0.000 0.269 33 T C -0.976 173.573 174.700 -0.253 0.000 1.054 33 T CA 0.572 62.647 62.100 -0.042 0.000 1.135 33 T CB -0.844 68.120 68.868 0.160 0.000 0.869 33 T HN 0.156 nan 8.240 nan 0.000 0.466 34 P HA 0.046 nan 4.420 nan 0.000 0.225 34 P C 1.021 178.182 177.300 -0.231 0.000 1.148 34 P CA 0.896 63.539 63.100 -0.762 0.000 0.779 34 P CB -0.133 31.022 31.700 -0.908 0.000 0.780 35 K N -1.308 118.995 120.400 -0.162 0.000 2.458 35 K HA 0.227 4.545 4.320 -0.003 0.000 0.194 35 K C 1.154 177.731 176.600 -0.039 0.000 1.024 35 K CA 0.612 56.854 56.287 -0.075 0.000 1.108 35 K CB -0.385 32.074 32.500 -0.069 0.000 0.846 35 K HN 0.114 nan 8.250 nan 0.000 0.518 36 G N 1.870 110.652 108.800 -0.030 0.000 2.159 36 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.256 36 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.256 36 G C -0.317 174.551 174.900 -0.052 0.000 0.977 36 G CA -0.127 44.959 45.100 -0.024 0.000 0.652 36 G HN 0.402 nan 8.290 nan 0.000 0.531 37 E N 0.829 121.006 120.200 -0.038 0.000 2.373 37 E HA 0.419 4.767 4.350 -0.003 0.000 0.267 37 E C 0.338 176.918 176.600 -0.034 0.000 1.032 37 E CA 0.131 56.519 56.400 -0.021 0.000 0.889 37 E CB 0.614 30.319 29.700 0.009 0.000 0.984 37 E HN 0.177 nan 8.360 nan 0.000 0.425 38 K N 1.835 122.213 120.400 -0.036 0.000 2.306 38 K HA 0.402 4.721 4.320 -0.003 0.000 0.236 38 K C -0.057 176.625 176.600 0.135 0.000 1.013 38 K CA -0.995 55.288 56.287 -0.007 0.000 0.857 38 K CB 1.014 33.426 32.500 -0.146 0.000 1.214 38 K HN 0.394 nan 8.250 nan 0.000 0.449 39 L N 2.171 123.544 121.223 0.250 0.000 2.559 39 L HA -0.109 4.229 4.340 -0.003 0.000 0.282 39 L C 1.772 178.731 176.870 0.148 0.000 1.232 39 L CA 0.509 55.472 54.840 0.206 0.000 0.885 39 L CB 0.116 42.309 42.059 0.224 0.000 1.131 39 L HN 0.749 nan 8.230 nan 0.000 0.498 40 E N 2.680 122.971 120.200 0.150 0.000 2.447 40 E HA 0.089 4.437 4.350 -0.003 0.000 0.195 40 E C 0.098 176.749 176.600 0.085 0.000 1.028 40 E CA 0.039 56.501 56.400 0.103 0.000 0.876 40 E CB 0.544 30.298 29.700 0.091 0.000 0.885 40 E HN 0.583 nan 8.360 nan 0.000 0.500 41 R N 0.719 121.294 120.500 0.125 0.000 2.774 41 R HA 0.403 4.741 4.340 -0.003 0.000 0.272 41 R C -2.868 173.486 176.300 0.090 0.000 1.000 41 R CA -2.437 53.687 56.100 0.039 0.000 0.906 41 R CB 1.511 31.734 30.300 -0.127 0.000 1.227 41 R HN -0.055 nan 8.270 nan 0.000 0.468 42 P HA 0.062 nan 4.420 nan 0.000 0.269 42 P C 0.550 177.898 177.300 0.081 0.000 1.209 42 P CA -0.108 63.019 63.100 0.045 0.000 0.776 42 P CB 0.585 32.283 31.700 -0.004 0.000 0.876 43 L N 1.198 122.498 121.223 0.129 0.000 2.187 43 L HA -0.224 4.114 4.340 -0.003 0.000 0.213 43 L C 1.819 178.759 176.870 0.117 0.000 1.100 43 L CA 1.668 56.625 54.840 0.195 0.000 0.765 43 L CB -0.544 41.574 42.059 0.098 0.000 0.904 43 L HN 0.422 nan 8.230 nan 0.000 0.437 44 E N -0.102 120.104 120.200 0.010 0.000 2.268 44 E HA -0.175 4.173 4.350 -0.003 0.000 0.195 44 E C 1.831 178.347 176.600 -0.141 0.000 0.995 44 E CA 0.571 56.937 56.400 -0.056 0.000 0.836 44 E CB -0.011 29.648 29.700 -0.068 0.000 0.763 44 E HN 0.437 nan 8.360 nan 0.000 0.491 45 E N -0.546 119.524 120.200 -0.216 0.000 2.418 45 E HA -0.093 4.255 4.350 -0.003 0.000 0.197 45 E C -0.410 175.898 176.600 -0.487 0.000 1.026 45 E CA 0.359 56.529 56.400 -0.385 0.000 0.862 45 E CB 0.123 29.540 29.700 -0.471 0.000 0.799 45 E HN 0.296 nan 8.360 nan 0.000 0.518 46 Y N -0.477 119.760 120.300 -0.106 0.000 2.342 46 Y HA 0.143 4.691 4.550 -0.004 0.000 0.334 46 Y C 1.212 177.021 175.900 -0.153 0.000 1.067 46 Y CA -0.567 57.459 58.100 -0.123 0.000 1.128 46 Y CB 1.845 40.250 38.460 -0.092 0.000 1.200 46 Y HN -0.208 nan 8.280 nan 0.000 0.464 47 S N 2.130 117.797 115.700 -0.055 0.000 2.501 47 S HA 0.146 4.614 4.470 -0.003 0.000 0.220 47 S C -0.413 174.093 174.600 -0.157 0.000 0.997 47 S CA 0.148 58.257 58.200 -0.151 0.000 0.919 47 S CB 0.058 63.083 63.200 -0.292 0.000 0.778 47 S HN 0.473 nan 8.310 nan 0.000 0.523 48 L N 0.603 121.747 121.223 -0.133 0.000 2.545 48 L HA 0.557 4.895 4.340 -0.003 0.000 0.258 48 L C -1.858 174.935 176.870 -0.128 0.000 0.942 48 L CA -0.470 54.280 54.840 -0.150 0.000 0.855 48 L CB 1.726 43.641 42.059 -0.239 0.000 1.374 48 L HN -0.160 nan 8.230 nan 0.000 0.411 49 V N 4.648 124.491 119.914 -0.117 0.000 2.487 49 V HA 0.670 4.788 4.120 -0.003 0.000 0.298 49 V C -0.664 175.246 176.094 -0.307 0.000 1.028 49 V CA -0.684 61.519 62.300 -0.162 0.000 0.860 49 V CB 1.913 33.733 31.823 -0.006 0.000 0.991 49 V HN 0.534 nan 8.190 nan 0.000 0.427 50 V N 5.902 125.638 119.914 -0.297 0.000 2.417 50 V HA 0.461 4.579 4.120 -0.003 0.000 0.291 50 V C -0.486 175.391 176.094 -0.362 0.000 1.024 50 V CA -0.580 61.500 62.300 -0.367 0.000 0.861 50 V CB 1.682 33.401 31.823 -0.172 0.000 0.985 50 V HN 0.653 nan 8.190 nan 0.000 0.436 51 L N 6.804 127.727 121.223 -0.499 0.000 2.277 51 L HA 0.574 4.912 4.340 -0.003 0.000 0.284 51 L C -0.316 176.412 176.870 -0.237 0.000 1.028 51 L CA 0.340 54.997 54.840 -0.305 0.000 0.835 51 L CB 0.760 42.726 42.059 -0.155 0.000 1.215 51 L HN 0.515 nan 8.230 nan 0.000 0.425 52 L N 3.224 124.308 121.223 -0.231 0.000 2.490 52 L HA 0.593 4.931 4.340 -0.003 0.000 0.245 52 L C 1.283 178.149 176.870 -0.007 0.000 1.185 52 L CA -0.165 54.604 54.840 -0.118 0.000 0.813 52 L CB 0.336 42.344 42.059 -0.084 0.000 1.233 52 L HN 0.708 nan 8.230 nan 0.000 0.489 53 G N -1.488 107.375 108.800 0.105 0.000 2.553 53 G HA2 0.586 4.544 3.960 -0.003 0.000 0.278 53 G HA3 0.586 4.544 3.960 -0.003 0.000 0.278 53 G C -0.356 174.632 174.900 0.147 0.000 1.349 53 G CA 0.174 45.367 45.100 0.154 0.000 1.037 53 G HN 0.942 nan 8.290 nan 0.000 0.508 54 G N -2.501 106.301 108.800 0.003 0.000 2.321 54 G HA2 0.531 4.489 3.960 -0.003 0.000 0.298 54 G HA3 0.531 4.489 3.960 -0.003 0.000 0.298 54 G C -0.938 173.816 174.900 -0.242 0.000 1.385 54 G CA -0.252 44.724 45.100 -0.205 0.000 0.856 54 G HN 1.166 nan 8.290 nan 0.000 0.584 58 A N -0.059 122.724 122.820 -0.061 0.000 2.070 58 A HA 0.117 4.435 4.320 -0.003 0.000 0.220 58 A C 1.264 178.719 177.584 -0.215 0.000 1.159 58 A CA 1.402 53.352 52.037 -0.144 0.000 0.656 58 A CB -0.405 18.405 19.000 -0.317 0.000 0.800 58 A HN 0.747 nan 8.150 nan 0.000 0.453 59 Y N -0.259 120.108 120.300 0.113 0.000 2.524 59 Y HA 0.211 4.759 4.550 -0.003 0.000 0.266 59 Y C 0.778 176.723 175.900 0.076 0.000 1.180 59 Y CA -0.147 57.993 58.100 0.067 0.000 1.244 59 Y CB 0.333 38.816 38.460 0.039 0.000 1.125 59 Y HN 0.330 nan 8.280 nan 0.000 0.524 60 E N 0.770 121.090 120.200 0.201 0.000 2.338 60 E HA 0.023 4.371 4.350 -0.003 0.000 0.231 60 E C 0.580 177.248 176.600 0.114 0.000 1.231 60 E CA -0.059 56.446 56.400 0.176 0.000 1.490 60 E CB 0.116 29.983 29.700 0.279 0.000 1.360 60 E HN 0.620 nan 8.360 nan 0.000 0.435 61 E N 0.794 121.051 120.200 0.095 0.000 2.204 61 E HA -0.187 4.161 4.350 -0.003 0.000 0.195 61 E C 1.352 177.938 176.600 -0.023 0.000 0.990 61 E CA 0.834 57.261 56.400 0.043 0.000 0.821 61 E CB 0.199 29.952 29.700 0.089 0.000 0.750 61 E HN 0.368 nan 8.360 nan 0.000 0.477 62 E N 0.752 120.937 120.200 -0.025 0.000 2.072 62 E HA -0.131 4.217 4.350 -0.003 0.000 0.190 62 E C 1.991 178.513 176.600 -0.130 0.000 0.982 62 E CA 0.661 57.028 56.400 -0.055 0.000 0.803 62 E CB 0.090 29.769 29.700 -0.035 0.000 0.755 62 E HN 0.069 nan 8.360 nan 0.000 0.453 63 K N -0.006 120.264 120.400 -0.218 0.000 2.097 63 K HA -0.091 4.227 4.320 -0.003 0.000 0.205 63 K C -0.005 176.204 176.600 -0.652 0.000 1.050 63 K CA 0.919 56.920 56.287 -0.478 0.000 0.938 63 K CB 0.209 32.279 32.500 -0.717 0.000 0.718 63 K HN 0.092 nan 8.250 nan 0.000 0.442 64 Y N -0.218 119.958 120.300 -0.208 0.000 2.748 64 Y HA 0.246 4.794 4.550 -0.003 0.000 0.359 64 Y C -2.119 173.400 175.900 -0.635 0.000 1.030 64 Y CA -2.603 55.166 58.100 -0.551 0.000 1.169 64 Y CB 1.219 39.178 38.460 -0.836 0.000 1.127 64 Y HN 0.065 nan 8.280 nan 0.000 0.644 65 P HA -0.191 nan 4.420 nan 0.000 0.221 65 P C 1.509 178.792 177.300 -0.029 0.000 1.145 65 P CA 1.339 64.392 63.100 -0.078 0.000 0.795 65 P CB -0.152 31.556 31.700 0.014 0.000 0.775 66 F N -1.235 118.789 119.950 0.123 0.000 2.250 66 F HA -0.122 4.402 4.527 -0.004 0.000 0.301 66 F C 1.770 177.646 175.800 0.127 0.000 1.077 66 F CA 0.882 58.959 58.000 0.128 0.000 1.348 66 F CB -2.039 37.026 39.000 0.109 0.000 1.040 66 F HN -0.192 nan 8.300 nan 0.000 0.509 67 L N 0.338 121.416 121.223 -0.241 0.000 2.131 67 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 67 L C 2.810 179.706 176.870 0.043 0.000 1.092 67 L CA 1.654 56.396 54.840 -0.164 0.000 0.759 67 L CB -0.888 41.020 42.059 -0.252 0.000 0.903 67 L HN 0.236 nan 8.230 nan 0.000 0.435 68 K N -0.264 120.233 120.400 0.162 0.000 2.063 68 K HA -0.267 4.051 4.320 -0.003 0.000 0.208 68 K C 2.156 178.906 176.600 0.250 0.000 1.048 68 K CA 1.659 58.097 56.287 0.252 0.000 0.928 68 K CB -0.750 31.851 32.500 0.168 0.000 0.713 68 K HN 0.483 nan 8.250 nan 0.000 0.442 69 Y N 1.529 121.892 120.300 0.105 0.000 2.181 69 Y HA -0.088 4.461 4.550 -0.002 0.000 0.288 69 Y C 2.129 178.072 175.900 0.071 0.000 1.146 69 Y CA 2.221 60.376 58.100 0.092 0.000 1.164 69 Y CB -0.292 38.229 38.460 0.102 0.000 0.982 69 Y HN 0.430 nan 8.280 nan 0.000 0.515 70 E N -0.691 119.497 120.200 -0.020 0.000 2.077 70 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 70 E C 2.124 178.604 176.600 -0.200 0.000 0.989 70 E CA 1.555 57.852 56.400 -0.170 0.000 0.800 70 E CB -0.531 29.094 29.700 -0.124 0.000 0.746 70 E HN 0.510 nan 8.360 nan 0.000 0.452 71 F N 1.584 121.510 119.950 -0.040 0.000 2.161 71 F HA -0.232 4.293 4.527 -0.004 0.000 0.300 71 F C 2.599 178.342 175.800 -0.095 0.000 1.089 71 F CA 1.148 59.107 58.000 -0.068 0.000 1.282 71 F CB -0.082 38.888 39.000 -0.051 0.000 1.010 71 F HN 0.013 nan 8.300 nan 0.000 0.485 72 Q N 0.207 120.052 119.800 0.075 0.000 2.084 72 Q HA -0.190 4.148 4.340 -0.003 0.000 0.202 72 Q C 2.304 178.248 176.000 -0.094 0.000 0.978 72 Q CA 1.419 57.220 55.803 -0.005 0.000 0.844 72 Q CB -0.313 28.429 28.738 0.006 0.000 0.898 72 Q HN 0.487 nan 8.270 nan 0.000 0.426 73 L N 0.209 121.306 121.223 -0.210 0.000 2.046 73 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 73 L C 2.317 179.104 176.870 -0.140 0.000 1.077 73 L CA 0.971 55.685 54.840 -0.209 0.000 0.747 73 L CB -0.455 41.427 42.059 -0.294 0.000 0.896 73 L HN 0.261 nan 8.230 nan 0.000 0.432 74 I N -0.092 120.394 120.570 -0.140 0.000 2.208 74 I HA -0.295 3.873 4.170 -0.003 0.000 0.245 74 I C 2.452 178.463 176.117 -0.176 0.000 1.097 74 I CA 1.414 62.579 61.300 -0.225 0.000 1.363 74 I CB -0.306 37.566 38.000 -0.214 0.000 1.051 74 I HN 0.286 nan 8.210 nan 0.000 0.413 75 E N 0.645 120.792 120.200 -0.088 0.000 2.085 75 E HA -0.251 4.098 4.350 -0.003 0.000 0.194 75 E C 2.104 178.670 176.600 -0.056 0.000 0.994 75 E CA 1.383 57.746 56.400 -0.062 0.000 0.801 75 E CB -0.083 29.600 29.700 -0.029 0.000 0.743 75 E HN 0.529 nan 8.360 nan 0.000 0.453 76 E N 0.380 120.546 120.200 -0.057 0.000 2.106 76 E HA -0.146 4.202 4.350 -0.003 0.000 0.192 76 E C 2.147 178.723 176.600 -0.040 0.000 0.984 76 E CA 0.669 57.046 56.400 -0.038 0.000 0.806 76 E CB -0.050 29.630 29.700 -0.034 0.000 0.750 76 E HN 0.272 nan 8.360 nan 0.000 0.458 77 I N 1.049 121.579 120.570 -0.067 0.000 2.226 77 I HA -0.283 3.885 4.170 -0.003 0.000 0.245 77 I C 2.256 178.340 176.117 -0.054 0.000 1.100 77 I CA 1.003 62.268 61.300 -0.057 0.000 1.374 77 I CB -0.119 37.830 38.000 -0.085 0.000 1.057 77 I HN 0.101 nan 8.210 nan 0.000 0.413 78 L N 0.398 121.573 121.223 -0.080 0.000 2.056 78 L HA -0.221 4.118 4.340 -0.003 0.000 0.207 78 L C 2.605 179.486 176.870 0.018 0.000 1.078 78 L CA 1.367 56.199 54.840 -0.013 0.000 0.749 78 L CB -0.590 41.468 42.059 -0.002 0.000 0.901 78 L HN 0.205 nan 8.230 nan 0.000 0.433 79 K N 0.803 121.205 120.400 0.002 0.000 2.097 79 K HA -0.182 4.136 4.320 -0.003 0.000 0.206 79 K C 1.837 178.441 176.600 0.007 0.000 1.049 79 K CA 1.426 57.719 56.287 0.010 0.000 0.933 79 K CB 0.124 32.625 32.500 0.002 0.000 0.717 79 K HN 0.190 nan 8.250 nan 0.000 0.442 80 K N 0.506 120.906 120.400 0.001 0.000 2.444 80 K HA 0.023 4.342 4.320 -0.003 0.000 0.193 80 K C -0.527 176.074 176.600 0.003 0.000 1.024 80 K CA 0.296 56.583 56.287 0.000 0.000 1.077 80 K CB 0.403 32.903 32.500 -0.001 0.000 0.833 80 K HN 0.187 nan 8.250 nan 0.000 0.517 81 E N 0.750 120.955 120.200 0.009 0.000 2.389 81 E HA -0.226 4.122 4.350 -0.003 0.000 0.243 81 E C -0.725 175.885 176.600 0.018 0.000 1.154 81 E CA 0.251 56.660 56.400 0.015 0.000 0.723 81 E CB -1.726 27.978 29.700 0.007 0.000 1.261 81 E HN 0.383 nan 8.360 nan 0.000 0.390 82 I N 0.918 121.500 120.570 0.021 0.000 2.441 82 I HA 0.157 4.325 4.170 -0.003 0.000 0.287 82 I C -1.818 174.326 176.117 0.045 0.000 1.049 82 I CA -2.117 59.197 61.300 0.024 0.000 1.381 82 I CB 0.431 38.450 38.000 0.032 0.000 1.409 82 I HN -0.183 nan 8.210 nan 0.000 0.523 83 P HA -0.019 nan 4.420 nan 0.000 0.264 83 P C -1.059 176.271 177.300 0.050 0.000 1.183 83 P CA 0.399 63.493 63.100 -0.011 0.000 0.763 83 P CB 0.210 31.852 31.700 -0.098 0.000 0.807 84 F N 4.725 124.599 119.950 -0.128 0.000 2.574 84 F HA 0.571 5.095 4.527 -0.004 0.000 0.313 84 F C -1.883 173.829 175.800 -0.146 0.000 1.130 84 F CA -1.146 56.783 58.000 -0.117 0.000 0.936 84 F CB 1.383 40.337 39.000 -0.077 0.000 1.219 84 F HN 0.064 nan 8.300 nan 0.000 0.445 85 L N 6.013 126.775 121.223 -0.768 0.000 2.372 85 L HA 0.810 5.148 4.340 -0.003 0.000 0.273 85 L C -0.705 175.631 176.870 -0.889 0.000 0.989 85 L CA -0.249 54.229 54.840 -0.603 0.000 0.841 85 L CB 1.433 43.278 42.059 -0.356 0.000 1.225 85 L HN 0.714 nan 8.230 nan 0.000 0.414 86 G N 5.777 114.187 108.800 -0.651 0.000 2.335 86 G HA2 0.643 4.601 3.960 -0.003 0.000 0.316 86 G HA3 0.643 4.601 3.960 -0.003 0.000 0.316 86 G C -0.599 174.119 174.900 -0.303 0.000 1.129 86 G CA -0.368 44.479 45.100 -0.422 0.000 0.899 86 G HN 0.606 nan 8.290 nan 0.000 0.448 90 G N 0.448 109.248 108.800 0.001 0.000 2.469 90 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.219 90 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.219 90 G C 1.460 176.354 174.900 -0.009 0.000 1.150 90 G CA 1.703 46.806 45.100 0.005 0.000 0.763 90 G HN 0.655 nan 8.290 nan 0.000 0.561 91 S N -0.136 115.504 115.700 -0.101 0.000 2.383 91 S HA 0.028 4.497 4.470 -0.003 0.000 0.227 91 S C 1.422 175.877 174.600 -0.241 0.000 1.026 91 S CA 0.664 58.761 58.200 -0.172 0.000 0.981 91 S CB -0.224 62.851 63.200 -0.208 0.000 0.818 91 S HN 0.565 nan 8.310 nan 0.000 0.472 95 A N 0.724 123.515 122.820 -0.048 0.000 1.908 95 A HA -0.249 4.069 4.320 -0.003 0.000 0.218 95 A C 2.206 179.680 177.584 -0.184 0.000 1.181 95 A CA 2.440 54.307 52.037 -0.283 0.000 0.627 95 A CB -0.627 18.029 19.000 -0.573 0.000 0.818 95 A HN 0.526 nan 8.150 nan 0.000 0.445 96 K N -0.337 119.990 120.400 -0.120 0.000 2.032 96 K HA -0.111 4.207 4.320 -0.003 0.000 0.209 96 K C 1.761 178.285 176.600 -0.127 0.000 1.048 96 K CA 1.723 57.941 56.287 -0.115 0.000 0.927 96 K CB -0.317 32.081 32.500 -0.171 0.000 0.712 96 K HN 0.214 nan 8.250 nan 0.000 0.441 97 V N 1.671 121.533 119.914 -0.088 0.000 2.490 97 V HA -0.209 3.909 4.120 -0.003 0.000 0.250 97 V C 1.990 177.996 176.094 -0.146 0.000 1.061 97 V CA 1.447 63.686 62.300 -0.102 0.000 1.064 97 V CB -0.299 31.499 31.823 -0.042 0.000 0.670 97 V HN 0.347 nan 8.190 nan 0.000 0.461 98 L N 0.126 121.238 121.223 -0.185 0.000 2.612 98 L HA 0.305 4.643 4.340 -0.003 0.000 0.230 98 L C 1.622 178.372 176.870 -0.200 0.000 1.140 98 L CA 0.804 55.484 54.840 -0.266 0.000 0.896 98 L CB -0.317 41.521 42.059 -0.369 0.000 1.065 98 L HN 0.544 nan 8.230 nan 0.000 0.447 99 G N -0.229 108.487 108.800 -0.139 0.000 2.176 99 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.232 99 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.232 99 G C 0.254 175.124 174.900 -0.050 0.000 0.986 99 G CA -0.067 44.980 45.100 -0.088 0.000 0.643 99 G HN 0.466 nan 8.290 nan 0.000 0.522 100 A N 0.153 122.937 122.820 -0.060 0.000 2.303 100 A HA 0.844 5.163 4.320 -0.003 0.000 0.317 100 A C 0.687 178.326 177.584 0.091 0.000 1.149 100 A CA 0.544 52.583 52.037 0.004 0.000 0.822 100 A CB 0.929 19.904 19.000 -0.043 0.000 1.131 100 A HN 0.971 nan 8.150 nan 0.000 0.493 101 S N -0.151 115.664 115.700 0.192 0.000 2.576 101 S HA 0.437 4.905 4.470 -0.003 0.000 0.276 101 S C -0.042 174.753 174.600 0.325 0.000 1.339 101 S CA -0.377 58.022 58.200 0.332 0.000 1.039 101 S CB 0.874 64.299 63.200 0.375 0.000 0.902 101 S HN 0.562 nan 8.310 nan 0.000 0.516 102 V N 3.808 123.941 119.914 0.364 0.000 2.628 102 V HA 0.730 4.848 4.120 -0.003 0.000 0.306 102 V C -1.004 175.289 176.094 0.332 0.000 1.045 102 V CA -0.640 61.746 62.300 0.144 0.000 0.905 102 V CB 0.968 32.802 31.823 0.019 0.000 0.997 102 V HN 0.927 nan 8.190 nan 0.000 0.436 103 Y N 0.845 121.268 120.300 0.205 0.000 2.677 103 Y HA 0.607 5.155 4.550 -0.004 0.000 0.334 103 Y C -0.520 175.447 175.900 0.111 0.000 1.196 103 Y CA -1.488 56.708 58.100 0.161 0.000 1.059 103 Y CB 1.043 39.576 38.460 0.123 0.000 1.315 103 Y HN 0.533 nan 8.280 nan 0.000 0.455 104 R N 1.264 121.952 120.500 0.313 0.000 2.484 104 R HA 0.381 4.719 4.340 -0.003 0.000 0.293 104 R C 0.445 176.903 176.300 0.263 0.000 1.023 104 R CA 0.493 56.714 56.100 0.202 0.000 1.037 104 R CB 0.201 30.598 30.300 0.161 0.000 0.951 104 R HN 1.068 nan 8.270 nan 0.000 0.418 105 G N 3.189 112.078 108.800 0.148 0.000 2.380 105 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.242 105 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.242 105 G C 0.171 175.265 174.900 0.324 0.000 1.298 105 G CA -0.434 44.833 45.100 0.278 0.000 0.878 105 G HN 0.606 nan 8.290 nan 0.000 0.542 106 K N 1.539 122.144 120.400 0.342 0.000 2.374 106 K HA 0.073 4.391 4.320 -0.003 0.000 0.196 106 K C 0.560 177.221 176.600 0.103 0.000 1.023 106 K CA -0.050 56.341 56.287 0.175 0.000 1.103 106 K CB 0.547 33.119 32.500 0.120 0.000 0.848 106 K HN 0.377 nan 8.250 nan 0.000 0.528 107 N N 0.851 119.613 118.700 0.104 0.000 2.338 107 N HA 0.134 4.872 4.740 -0.003 0.000 0.251 107 N C 0.085 175.610 175.510 0.026 0.000 1.199 107 N CA 0.390 53.409 53.050 -0.052 0.000 0.879 107 N CB 1.130 39.410 38.487 -0.346 0.000 1.159 107 N HN 0.262 nan 8.380 nan 0.000 0.514 108 G N 0.670 109.537 108.800 0.111 0.000 2.758 108 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.686 108 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.686 108 G C -0.696 174.248 174.900 0.074 0.000 1.389 108 G CA -0.786 44.360 45.100 0.076 0.000 0.845 108 G HN 0.260 nan 8.290 nan 0.000 0.572 109 E N 0.349 120.531 120.200 -0.029 0.000 2.390 109 E HA 0.326 4.674 4.350 -0.003 0.000 0.261 109 E C 0.154 176.618 176.600 -0.227 0.000 1.076 109 E CA -0.014 56.284 56.400 -0.170 0.000 0.905 109 E CB 0.820 30.431 29.700 -0.147 0.000 0.984 109 E HN 0.466 nan 8.360 nan 0.000 0.427 110 E N 2.306 122.215 120.200 -0.485 0.000 2.073 110 E HA 0.315 4.663 4.350 -0.003 0.000 0.269 110 E C -0.711 175.641 176.600 -0.412 0.000 0.917 110 E CA -0.160 55.881 56.400 -0.599 0.000 0.757 110 E CB 0.812 29.975 29.700 -0.895 0.000 1.111 110 E HN 0.297 nan 8.360 nan 0.000 0.410 111 I N 2.926 123.373 120.570 -0.205 0.000 2.476 111 I HA 0.529 4.697 4.170 -0.003 0.000 0.281 111 I C 0.418 176.429 176.117 -0.176 0.000 1.040 111 I CA -0.389 60.634 61.300 -0.461 0.000 1.094 111 I CB 1.490 39.036 38.000 -0.756 0.000 1.219 111 I HN 0.717 nan 8.210 nan 0.000 0.450 112 G N 4.907 113.578 108.800 -0.215 0.000 2.270 112 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.268 112 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.268 112 G C -2.142 172.746 174.900 -0.019 0.000 1.312 112 G CA -0.962 44.128 45.100 -0.017 0.000 1.050 112 G HN 0.387 nan 8.290 nan 0.000 0.474 113 W N 0.439 121.748 121.300 0.014 0.000 2.391 113 W HA 0.781 5.439 4.660 -0.004 0.000 0.311 113 W C -0.666 175.679 176.519 -0.290 0.000 1.087 113 W CA -0.312 57.034 57.345 0.001 0.000 1.209 113 W CB 1.269 30.695 29.460 -0.058 0.000 1.273 113 W HN 0.529 nan 8.180 nan 0.000 0.482 114 Y N 1.692 122.025 120.300 0.055 0.000 2.588 114 Y HA 0.468 5.016 4.550 -0.003 0.000 0.343 114 Y C -0.416 175.420 175.900 -0.108 0.000 1.065 114 Y CA -1.810 56.261 58.100 -0.048 0.000 1.038 114 Y CB 1.030 39.498 38.460 0.013 0.000 1.297 114 Y HN 0.093 nan 8.280 nan 0.000 0.467 115 F N 1.798 121.871 119.950 0.204 0.000 2.418 115 F HA 0.502 5.027 4.527 -0.003 0.000 0.341 115 F C 0.370 176.204 175.800 0.056 0.000 1.120 115 F CA -0.759 57.304 58.000 0.106 0.000 1.232 115 F CB 0.702 39.754 39.000 0.087 0.000 1.175 115 F HN 0.182 nan 8.300 nan 0.000 0.569 116 V N -0.489 119.539 119.914 0.191 0.000 2.914 116 V HA 0.813 4.931 4.120 -0.003 0.000 0.314 116 V C -1.069 175.139 176.094 0.190 0.000 1.084 116 V CA -0.985 61.367 62.300 0.086 0.000 0.963 116 V CB 1.994 33.665 31.823 -0.253 0.000 1.025 116 V HN 0.630 nan 8.190 nan 0.000 0.432 117 E N 1.307 121.639 120.200 0.219 0.000 2.222 117 E HA 0.501 4.849 4.350 -0.003 0.000 0.267 117 E C -0.946 175.777 176.600 0.205 0.000 0.884 117 E CA -0.653 55.860 56.400 0.188 0.000 0.764 117 E CB 2.215 31.970 29.700 0.092 0.000 1.169 117 E HN 0.764 nan 8.360 nan 0.000 0.413 118 K N 2.111 122.580 120.400 0.116 0.000 2.262 118 K HA 0.242 4.561 4.320 -0.003 0.000 0.282 118 K C 0.048 176.564 176.600 -0.139 0.000 1.066 118 K CA -0.266 55.919 56.287 -0.171 0.000 0.901 118 K CB 0.554 32.974 32.500 -0.133 0.000 1.089 118 K HN 0.471 nan 8.250 nan 0.000 0.476 119 V N 0.216 120.010 119.914 -0.200 0.000 3.085 119 V HA 0.299 4.417 4.120 -0.003 0.000 0.345 119 V C -0.249 175.785 176.094 -0.100 0.000 1.397 119 V CA -0.451 61.790 62.300 -0.098 0.000 1.165 119 V CB 0.402 32.198 31.823 -0.045 0.000 1.153 119 V HN 0.488 nan 8.190 nan 0.000 0.495 120 S N -0.192 115.420 115.700 -0.146 0.000 2.541 120 S HA 0.516 4.984 4.470 -0.003 0.000 0.271 120 S C -0.639 173.922 174.600 -0.066 0.000 1.133 120 S CA -0.359 57.785 58.200 -0.093 0.000 0.876 120 S CB 2.166 65.303 63.200 -0.104 0.000 1.105 120 S HN 0.324 nan 8.310 nan 0.000 0.470 121 D N 2.022 122.408 120.400 -0.024 0.000 2.336 121 D HA 0.079 4.717 4.640 -0.003 0.000 0.228 121 D C 0.411 176.715 176.300 0.007 0.000 1.120 121 D CA 0.057 54.059 54.000 0.002 0.000 0.839 121 D CB -0.319 40.483 40.800 0.003 0.000 0.932 121 D HN 0.543 nan 8.370 nan 0.000 0.509 122 N N 1.985 120.690 118.700 0.008 0.000 2.292 122 N HA -0.129 4.609 4.740 -0.003 0.000 0.258 122 N C 1.403 176.920 175.510 0.012 0.000 1.261 122 N CA 0.350 53.406 53.050 0.008 0.000 0.845 122 N CB 0.888 39.433 38.487 0.097 0.000 1.064 122 N HN 0.195 nan 8.380 nan 0.000 0.471 123 K N 3.489 123.811 120.400 -0.131 0.000 2.152 123 K HA -0.155 4.163 4.320 -0.003 0.000 0.206 123 K C 1.332 177.891 176.600 -0.069 0.000 1.048 123 K CA 1.357 57.564 56.287 -0.133 0.000 0.933 123 K CB -0.276 32.078 32.500 -0.244 0.000 0.721 123 K HN 0.373 nan 8.250 nan 0.000 0.447 124 F N 0.652 120.585 119.950 -0.028 0.000 2.269 124 F HA -0.006 4.522 4.527 0.002 0.000 0.301 124 F C 1.228 176.761 175.800 -0.446 0.000 1.082 124 F CA 0.751 58.603 58.000 -0.247 0.000 1.360 124 F CB -0.384 38.379 39.000 -0.396 0.000 1.041 124 F HN -0.066 nan 8.300 nan 0.000 0.512 125 F N -1.151 118.879 119.950 0.133 0.000 2.668 125 F HA 0.282 4.806 4.527 -0.006 0.000 0.301 125 F C 1.850 177.774 175.800 0.207 0.000 1.106 125 F CA -0.408 57.594 58.000 0.004 0.000 1.289 125 F CB -0.437 38.413 39.000 -0.251 0.000 1.006 125 F HN -0.269 nan 8.300 nan 0.000 0.535 126 R N 0.819 121.485 120.500 0.276 0.000 2.139 126 R HA -0.139 4.199 4.340 -0.003 0.000 0.243 126 R C 1.724 178.187 176.300 0.271 0.000 1.145 126 R CA 1.481 57.715 56.100 0.222 0.000 0.976 126 R CB -0.028 30.351 30.300 0.132 0.000 0.866 126 R HN 0.126 nan 8.270 nan 0.000 0.449 127 E N -0.519 119.892 120.200 0.351 0.000 2.481 127 E HA -0.044 4.304 4.350 -0.003 0.000 0.195 127 E C -0.347 176.446 176.600 0.321 0.000 1.047 127 E CA 0.262 56.828 56.400 0.277 0.000 0.867 127 E CB 0.109 29.925 29.700 0.194 0.000 0.858 127 E HN 0.141 nan 8.360 nan 0.000 0.513 128 F N 2.274 122.371 119.950 0.246 0.000 2.389 128 F HA 0.191 4.718 4.527 -0.002 0.000 0.337 128 F C -1.438 174.494 175.800 0.219 0.000 1.112 128 F CA -2.438 55.740 58.000 0.297 0.000 1.192 128 F CB 0.212 39.518 39.000 0.509 0.000 1.185 128 F HN -0.126 nan 8.300 nan 0.000 0.552 129 P HA 0.131 nan 4.420 nan 0.000 0.279 129 P C -0.223 177.214 177.300 0.228 0.000 1.276 129 P CA -0.274 62.954 63.100 0.214 0.000 0.801 129 P CB 1.115 32.906 31.700 0.151 0.000 1.127 130 D N -0.732 119.752 120.400 0.141 0.000 2.178 130 D HA -0.078 4.560 4.640 -0.003 0.000 0.202 130 D C 0.976 177.344 176.300 0.114 0.000 0.974 130 D CA 1.514 55.577 54.000 0.105 0.000 0.841 130 D CB 0.198 41.029 40.800 0.051 0.000 0.953 130 D HN 0.343 nan 8.370 nan 0.000 0.478 131 R N 0.046 120.609 120.500 0.106 0.000 2.514 131 R HA 0.437 4.775 4.340 -0.003 0.000 0.296 131 R C -2.031 174.380 176.300 0.184 0.000 1.012 131 R CA -0.648 55.498 56.100 0.077 0.000 0.897 131 R CB 0.989 31.221 30.300 -0.113 0.000 1.184 131 R HN -0.060 nan 8.270 nan 0.000 0.440 132 L N 3.511 124.912 121.223 0.296 0.000 2.410 132 L HA 0.528 4.866 4.340 -0.003 0.000 0.270 132 L C -0.922 176.145 176.870 0.327 0.000 0.983 132 L CA -0.537 54.473 54.840 0.283 0.000 0.822 132 L CB 1.837 44.022 42.059 0.210 0.000 1.285 132 L HN 0.635 nan 8.230 nan 0.000 0.409 133 R N 3.913 124.561 120.500 0.246 0.000 2.234 133 R HA 0.691 5.030 4.340 -0.003 0.000 0.324 133 R C -1.015 175.427 176.300 0.236 0.000 1.054 133 R CA -0.265 55.881 56.100 0.076 0.000 0.912 133 R CB 0.707 30.949 30.300 -0.096 0.000 1.030 133 R HN 0.631 nan 8.270 nan 0.000 0.455 134 V N 1.625 121.684 119.914 0.241 0.000 3.102 134 V HA 0.614 4.732 4.120 -0.003 0.000 0.312 134 V C -1.176 174.993 176.094 0.126 0.000 1.135 134 V CA -1.203 61.240 62.300 0.238 0.000 1.022 134 V CB 1.739 33.497 31.823 -0.110 0.000 1.056 134 V HN 0.628 nan 8.190 nan 0.000 0.436 135 F N 2.267 122.004 119.950 -0.355 0.000 2.408 135 F HA 0.717 5.242 4.527 -0.003 0.000 0.344 135 F C -0.042 175.705 175.800 -0.089 0.000 1.112 135 F CA -0.157 57.400 58.000 -0.739 0.000 1.096 135 F CB 1.478 39.767 39.000 -1.186 0.000 1.129 135 F HN 0.651 nan 8.300 nan 0.000 0.486 136 Q N 5.608 125.006 119.800 -0.670 0.000 2.365 136 Q HA 0.237 4.575 4.340 -0.003 0.000 0.269 136 Q C -1.461 174.248 176.000 -0.484 0.000 1.061 136 Q CA -0.457 55.168 55.803 -0.297 0.000 0.816 136 Q CB 2.810 31.448 28.738 -0.166 0.000 1.325 136 Q HN 0.890 nan 8.270 nan 0.000 0.446 137 W N 4.461 125.638 121.300 -0.205 0.000 1.982 137 W HA 0.172 4.829 4.660 -0.004 0.000 0.299 137 W C -1.587 174.973 176.519 0.069 0.000 1.011 137 W CA -0.252 57.021 57.345 -0.120 0.000 1.324 137 W CB 0.284 29.727 29.460 -0.029 0.000 1.372 137 W HN 0.870 nan 8.180 nan 0.000 0.323 138 H N -1.220 117.915 119.070 0.108 0.000 3.046 138 H HA 0.657 5.212 4.556 -0.002 0.000 0.363 138 H C 0.234 175.539 175.328 -0.039 0.000 1.203 138 H CA -0.150 55.933 56.048 0.059 0.000 1.169 138 H CB 1.438 31.190 29.762 -0.017 0.000 1.851 138 H HN 0.019 nan 8.280 nan 0.000 0.546 139 G N 0.734 109.490 108.800 -0.073 0.000 2.848 139 G HA2 0.105 4.063 3.960 -0.003 0.000 0.213 139 G HA3 0.105 4.063 3.960 -0.003 0.000 0.213 139 G C -0.399 174.464 174.900 -0.063 0.000 1.101 139 G CA -0.016 45.011 45.100 -0.122 0.000 0.778 139 G HN 0.575 nan 8.290 nan 0.000 0.536 140 D N -0.218 120.211 120.400 0.047 0.000 2.268 140 D HA 0.645 5.284 4.640 -0.003 0.000 0.249 140 D C -0.034 176.221 176.300 -0.076 0.000 1.008 140 D CA 0.051 54.053 54.000 0.005 0.000 0.939 140 D CB 2.108 42.932 40.800 0.040 0.000 1.170 140 D HN -0.024 nan 8.370 nan 0.000 0.468 141 T N -0.705 113.687 114.554 -0.270 0.000 2.626 141 T HA 0.785 5.133 4.350 -0.003 0.000 0.279 141 T C -1.693 172.670 174.700 -0.562 0.000 0.983 141 T CA -0.610 61.209 62.100 -0.469 0.000 1.059 141 T CB 0.513 69.034 68.868 -0.579 0.000 1.396 141 T HN 0.317 nan 8.240 nan 0.000 0.519 142 F N -0.524 119.127 119.950 -0.499 0.000 2.686 142 F HA 0.733 5.258 4.527 -0.004 0.000 0.311 142 F C -0.973 174.720 175.800 -0.179 0.000 1.128 142 F CA -1.304 56.432 58.000 -0.441 0.000 0.946 142 F CB 0.398 39.270 39.000 -0.213 0.000 1.336 142 F HN 0.263 nan 8.300 nan 0.000 0.457 143 D N 1.489 122.009 120.400 0.200 0.000 2.339 143 D HA 0.265 4.903 4.640 -0.003 0.000 0.245 143 D C -0.570 175.842 176.300 0.186 0.000 1.115 143 D CA -0.110 54.015 54.000 0.208 0.000 0.917 143 D CB 1.701 42.634 40.800 0.220 0.000 1.192 143 D HN 0.639 nan 8.370 nan 0.000 0.428 144 L N 3.376 124.653 121.223 0.090 0.000 2.361 144 L HA 0.264 4.602 4.340 -0.003 0.000 0.278 144 L C -2.288 174.522 176.870 -0.100 0.000 1.113 144 L CA -1.005 53.827 54.840 -0.013 0.000 0.849 144 L CB 0.335 42.410 42.059 0.027 0.000 1.155 144 L HN 0.138 nan 8.230 nan 0.000 0.452 145 P HA 0.094 nan 4.420 nan 0.000 0.269 145 P C 0.194 177.430 177.300 -0.108 0.000 1.209 145 P CA -0.152 62.819 63.100 -0.215 0.000 0.776 145 P CB 0.514 31.998 31.700 -0.359 0.000 0.876 146 R N 2.464 122.922 120.500 -0.070 0.000 2.091 146 R HA -0.151 4.187 4.340 -0.003 0.000 0.238 146 R C 1.488 177.804 176.300 0.027 0.000 1.136 146 R CA 1.587 57.678 56.100 -0.015 0.000 0.959 146 R CB -0.041 30.252 30.300 -0.011 0.000 0.856 146 R HN 0.364 nan 8.270 nan 0.000 0.437 147 R N -0.258 120.263 120.500 0.034 0.000 2.313 147 R HA 0.180 4.518 4.340 -0.003 0.000 0.199 147 R C 0.168 176.649 176.300 0.302 0.000 0.958 147 R CA 0.223 56.438 56.100 0.193 0.000 1.047 147 R CB 0.532 31.042 30.300 0.350 0.000 0.955 147 R HN 0.132 nan 8.270 nan 0.000 0.481 148 A N 0.576 123.511 122.820 0.192 0.000 2.293 148 A HA 0.386 4.704 4.320 -0.003 0.000 0.302 148 A C -0.180 177.523 177.584 0.199 0.000 1.119 148 A CA -0.277 51.919 52.037 0.264 0.000 0.823 148 A CB 0.857 19.951 19.000 0.157 0.000 1.097 148 A HN 0.031 nan 8.150 nan 0.000 0.491 149 T N 1.917 116.614 114.554 0.239 0.000 2.744 149 T HA 0.333 4.681 4.350 -0.003 0.000 0.291 149 T C 0.380 175.204 174.700 0.206 0.000 0.957 149 T CA -0.247 61.956 62.100 0.172 0.000 1.002 149 T CB 0.351 69.299 68.868 0.134 0.000 0.919 149 T HN 0.633 nan 8.240 nan 0.000 0.468 150 R N 3.040 123.631 120.500 0.152 0.000 2.401 150 R HA 0.262 4.600 4.340 -0.003 0.000 0.299 150 R C 0.247 176.576 176.300 0.048 0.000 1.064 150 R CA -0.045 56.149 56.100 0.157 0.000 1.000 150 R CB 0.258 30.627 30.300 0.114 0.000 0.973 150 R HN 0.489 nan 8.270 nan 0.000 0.438 151 V N 5.043 124.952 119.914 -0.009 0.000 3.307 151 V HA 0.208 4.326 4.120 -0.003 0.000 0.244 151 V C -0.264 175.449 176.094 -0.636 0.000 1.196 151 V CA 0.507 62.599 62.300 -0.348 0.000 1.132 151 V CB 0.131 31.656 31.823 -0.497 0.000 0.875 151 V HN 0.534 nan 8.190 nan 0.000 0.468 152 F N -0.696 119.262 119.950 0.013 0.000 2.551 152 F HA 0.690 5.217 4.527 -0.001 0.000 0.316 152 F C 0.144 176.004 175.800 0.100 0.000 1.089 152 F CA -0.403 57.635 58.000 0.064 0.000 0.915 152 F CB 2.048 41.145 39.000 0.161 0.000 1.186 152 F HN -0.260 nan 8.300 nan 0.000 0.456 153 T N 0.461 115.170 114.554 0.258 0.000 2.773 153 T HA 0.839 5.187 4.350 -0.003 0.000 0.278 153 T C -0.993 173.808 174.700 0.169 0.000 1.011 153 T CA -0.349 61.858 62.100 0.179 0.000 1.014 153 T CB 1.450 70.383 68.868 0.108 0.000 1.293 153 T HN 0.848 nan 8.240 nan 0.000 0.554 154 S N -0.415 115.362 115.700 0.128 0.000 2.615 154 S HA 0.413 4.881 4.470 -0.003 0.000 0.269 154 S C 0.633 175.275 174.600 0.070 0.000 1.161 154 S CA -0.585 57.687 58.200 0.119 0.000 0.817 154 S CB 1.328 64.613 63.200 0.143 0.000 1.131 154 S HN 0.812 nan 8.310 nan 0.000 0.467 155 E N 0.781 121.023 120.200 0.071 0.000 2.077 155 E HA -0.109 4.240 4.350 -0.003 0.000 0.193 155 E C 1.492 178.055 176.600 -0.062 0.000 0.989 155 E CA 1.371 57.786 56.400 0.024 0.000 0.800 155 E CB -0.110 29.625 29.700 0.057 0.000 0.746 155 E HN 0.636 nan 8.360 nan 0.000 0.452 156 K N -1.117 119.215 120.400 -0.114 0.000 2.167 156 K HA -0.027 4.291 4.320 -0.003 0.000 0.203 156 K C -0.269 175.837 176.600 -0.824 0.000 1.052 156 K CA 0.634 56.669 56.287 -0.420 0.000 0.956 156 K CB 0.296 32.545 32.500 -0.419 0.000 0.735 156 K HN 0.065 nan 8.250 nan 0.000 0.451 157 Y N 0.173 120.486 120.300 0.022 0.000 2.329 157 Y HA 0.124 4.672 4.550 -0.004 0.000 0.328 157 Y C 0.779 176.676 175.900 -0.006 0.000 0.992 157 Y CA -1.190 56.910 58.100 0.000 0.000 1.151 157 Y CB 1.676 40.132 38.460 -0.006 0.000 1.150 157 Y HN -0.058 nan 8.280 nan 0.000 0.450 158 E N 2.093 122.349 120.200 0.094 0.000 2.110 158 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 158 E C -0.321 176.316 176.600 0.061 0.000 0.988 158 E CA 0.996 57.434 56.400 0.064 0.000 0.804 158 E CB 0.206 29.937 29.700 0.052 0.000 0.745 158 E HN 0.507 nan 8.360 nan 0.000 0.458 159 N N 1.251 119.942 118.700 -0.016 0.000 2.609 159 N HA 0.068 4.806 4.740 -0.003 0.000 0.234 159 N C -0.146 175.291 175.510 -0.122 0.000 1.001 159 N CA -0.063 52.930 53.050 -0.094 0.000 0.926 159 N CB 1.667 39.964 38.487 -0.317 0.000 1.130 159 N HN 0.154 nan 8.380 nan 0.000 0.510 160 Q N 0.172 120.071 119.800 0.166 0.000 2.392 160 Q HA 0.260 4.598 4.340 -0.003 0.000 0.219 160 Q C 0.588 176.835 176.000 0.412 0.000 0.895 160 Q CA 0.203 56.174 55.803 0.280 0.000 0.929 160 Q CB 1.331 30.283 28.738 0.357 0.000 1.077 160 Q HN 0.642 nan 8.270 nan 0.000 0.532 161 G N 0.902 109.993 108.800 0.484 0.000 2.702 161 G HA2 0.491 4.449 3.960 -0.003 0.000 0.296 161 G HA3 0.491 4.449 3.960 -0.003 0.000 0.296 161 G C -1.507 173.639 174.900 0.410 0.000 1.463 161 G CA -0.673 44.659 45.100 0.386 0.000 0.890 161 G HN 0.068 nan 8.290 nan 0.000 0.534 162 F N -0.516 119.543 119.950 0.182 0.000 2.686 162 F HA 0.874 5.398 4.527 -0.006 0.000 0.311 162 F C -1.593 174.316 175.800 0.181 0.000 1.128 162 F CA -1.647 56.449 58.000 0.159 0.000 0.946 162 F CB 1.830 40.937 39.000 0.178 0.000 1.336 162 F HN 0.640 nan 8.300 nan 0.000 0.457 163 V N 1.924 122.064 119.914 0.376 0.000 2.789 163 V HA 0.658 4.776 4.120 -0.003 0.000 0.311 163 V C -2.273 174.095 176.094 0.458 0.000 1.073 163 V CA -0.670 61.833 62.300 0.339 0.000 0.921 163 V CB 2.150 34.184 31.823 0.351 0.000 1.009 163 V HN 0.947 nan 8.190 nan 0.000 0.426 164 Y N 6.136 126.601 120.300 0.275 0.000 2.344 164 Y HA 0.629 5.180 4.550 0.002 0.000 0.328 164 Y C 0.416 176.416 175.900 0.167 0.000 1.067 164 Y CA 0.436 58.663 58.100 0.212 0.000 1.247 164 Y CB 1.298 39.890 38.460 0.220 0.000 1.113 164 Y HN 1.326 nan 8.280 nan 0.000 0.465 165 G N 5.038 113.701 108.800 -0.228 0.000 2.565 165 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.295 165 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.295 165 G C 0.526 175.494 174.900 0.113 0.000 1.165 165 G CA 0.669 45.674 45.100 -0.159 0.000 0.977 165 G HN 0.644 nan 8.290 nan 0.000 0.546 166 K N 1.568 122.042 120.400 0.124 0.000 2.410 166 K HA 0.596 4.914 4.320 -0.003 0.000 0.200 166 K C 0.731 177.408 176.600 0.129 0.000 1.023 166 K CA 0.556 56.957 56.287 0.190 0.000 1.149 166 K CB 0.707 33.279 32.500 0.121 0.000 0.859 166 K HN 0.757 nan 8.250 nan 0.000 0.514 167 A N 1.038 123.971 122.820 0.189 0.000 2.292 167 A HA 0.544 4.862 4.320 -0.003 0.000 0.319 167 A C -0.554 177.139 177.584 0.181 0.000 1.206 167 A CA -0.550 51.628 52.037 0.235 0.000 0.835 167 A CB 0.908 20.048 19.000 0.234 0.000 1.164 167 A HN -0.007 nan 8.150 nan 0.000 0.505 168 V N 1.606 121.573 119.914 0.089 0.000 2.588 168 V HA 0.746 4.864 4.120 -0.003 0.000 0.304 168 V C 0.559 176.481 176.094 -0.287 0.000 1.042 168 V CA -0.183 62.069 62.300 -0.080 0.000 0.877 168 V CB 2.031 33.833 31.823 -0.035 0.000 0.996 168 V HN 1.184 nan 8.190 nan 0.000 0.425 169 G N 4.331 112.687 108.800 -0.741 0.000 2.544 169 G HA2 0.731 4.689 3.960 -0.003 0.000 0.313 169 G HA3 0.731 4.689 3.960 -0.003 0.000 0.313 169 G C -1.277 173.298 174.900 -0.542 0.000 1.316 169 G CA -0.498 44.133 45.100 -0.782 0.000 0.944 169 G HN 0.571 nan 8.290 nan 0.000 0.489 170 L N 1.968 122.931 121.223 -0.434 0.000 2.356 170 L HA 0.306 4.644 4.340 -0.003 0.000 0.277 170 L C 1.144 177.701 176.870 -0.522 0.000 0.996 170 L CA -0.890 53.588 54.840 -0.603 0.000 0.822 170 L CB 2.460 43.964 42.059 -0.925 0.000 1.256 170 L HN 0.632 nan 8.230 nan 0.000 0.413 171 Q N 3.323 122.919 119.800 -0.339 0.000 2.167 171 Q HA -0.043 4.295 4.340 -0.003 0.000 0.202 171 Q C 0.162 175.954 176.000 -0.347 0.000 0.970 171 Q CA 1.456 57.116 55.803 -0.238 0.000 0.855 171 Q CB 0.052 28.688 28.738 -0.170 0.000 0.911 171 Q HN 0.536 nan 8.270 nan 0.000 0.438 172 F N -1.310 118.476 119.950 -0.273 0.000 2.410 172 F HA 0.557 5.082 4.527 -0.004 0.000 0.324 172 F C 0.007 175.593 175.800 -0.356 0.000 1.093 172 F CA -1.180 56.667 58.000 -0.256 0.000 1.028 172 F CB 0.503 39.419 39.000 -0.140 0.000 1.309 172 F HN -0.143 nan 8.300 nan 0.000 0.499 173 H N 1.963 121.174 119.070 0.234 0.000 2.511 173 H HA 0.381 4.935 4.556 -0.002 0.000 0.328 173 H C 0.443 175.916 175.328 0.242 0.000 1.044 173 H CA -0.268 55.873 56.048 0.156 0.000 1.212 173 H CB 2.267 32.111 29.762 0.135 0.000 1.428 173 H HN 0.836 nan 8.280 nan 0.000 0.483 174 I N -0.244 120.507 120.570 0.301 0.000 4.025 174 I HA 0.125 4.293 4.170 -0.003 0.000 0.336 174 I C 1.219 177.431 176.117 0.159 0.000 1.390 174 I CA -0.084 61.378 61.300 0.270 0.000 1.099 174 I CB 0.319 38.512 38.000 0.323 0.000 1.049 174 I HN 0.319 nan 8.210 nan 0.000 0.394 175 E N 1.972 122.249 120.200 0.128 0.000 2.474 175 E HA 0.099 4.448 4.350 -0.003 0.000 0.195 175 E C 0.031 176.626 176.600 -0.009 0.000 1.039 175 E CA 0.123 56.548 56.400 0.042 0.000 0.881 175 E CB 0.247 29.962 29.700 0.026 0.000 0.970 175 E HN 0.364 nan 8.360 nan 0.000 0.486 176 V N 2.071 121.960 119.914 -0.041 0.000 2.320 176 V HA 0.469 4.587 4.120 -0.003 0.000 0.265 176 V C 0.758 176.781 176.094 -0.119 0.000 1.048 176 V CA -0.114 62.053 62.300 -0.222 0.000 0.865 176 V CB 0.728 32.190 31.823 -0.602 0.000 1.043 176 V HN 0.260 nan 8.190 nan 0.000 0.474 177 G N 2.937 111.685 108.800 -0.087 0.000 2.531 177 G HA2 0.528 4.486 3.960 -0.003 0.000 0.281 177 G HA3 0.528 4.486 3.960 -0.003 0.000 0.281 177 G C 1.060 175.917 174.900 -0.072 0.000 1.382 177 G CA 0.092 45.165 45.100 -0.045 0.000 1.045 177 G HN 0.730 nan 8.290 nan 0.000 0.533 178 A N -0.697 122.091 122.820 -0.053 0.000 1.902 178 A HA -0.046 4.272 4.320 -0.003 0.000 0.217 178 A C 2.305 179.863 177.584 -0.043 0.000 1.181 178 A CA 1.934 53.941 52.037 -0.051 0.000 0.623 178 A CB -0.495 18.477 19.000 -0.047 0.000 0.818 178 A HN 0.625 nan 8.150 nan 0.000 0.443 179 R N -0.434 120.044 120.500 -0.036 0.000 2.073 179 R HA -0.077 4.262 4.340 -0.003 0.000 0.234 179 R C 0.678 176.975 176.300 -0.006 0.000 1.134 179 R CA 1.658 57.747 56.100 -0.018 0.000 0.952 179 R CB -0.645 29.646 30.300 -0.016 0.000 0.850 179 R HN 0.448 nan 8.270 nan 0.000 0.433 183 R N 0.797 121.355 120.500 0.095 0.000 2.075 183 R HA -0.048 4.290 4.340 -0.003 0.000 0.232 183 R C 1.595 177.941 176.300 0.076 0.000 1.126 183 R CA 1.505 57.650 56.100 0.075 0.000 0.963 183 R CB -0.388 29.966 30.300 0.090 0.000 0.858 183 R HN 0.245 nan 8.270 nan 0.000 0.435 184 W N 1.620 122.859 121.300 -0.101 0.000 2.381 184 W HA -0.023 4.635 4.660 -0.004 0.000 0.301 184 W C 2.214 178.726 176.519 -0.012 0.000 1.205 184 W CA 0.742 58.027 57.345 -0.101 0.000 1.285 184 W CB -0.692 28.818 29.460 0.083 0.000 1.133 184 W HN 0.103 nan 8.180 nan 0.000 0.521 185 I N -1.390 119.372 120.570 0.321 0.000 2.394 185 I HA -0.181 3.987 4.170 -0.003 0.000 0.251 185 I C 2.105 178.307 176.117 0.141 0.000 1.136 185 I CA 2.181 63.647 61.300 0.276 0.000 1.425 185 I CB -0.769 37.364 38.000 0.223 0.000 1.079 185 I HN -0.053 nan 8.210 nan 0.000 0.425 186 E N 2.155 122.386 120.200 0.051 0.000 2.072 186 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 186 E C 2.194 178.734 176.600 -0.099 0.000 0.985 186 E CA 1.842 58.236 56.400 -0.009 0.000 0.801 186 E CB -0.268 29.418 29.700 -0.023 0.000 0.750 186 E HN 0.564 nan 8.360 nan 0.000 0.452 187 A N -0.611 122.042 122.820 -0.277 0.000 1.969 187 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 187 A C 1.196 178.487 177.584 -0.488 0.000 1.169 187 A CA 1.333 53.038 52.037 -0.554 0.000 0.635 187 A CB -0.521 17.830 19.000 -1.081 0.000 0.810 187 A HN 0.461 nan 8.150 nan 0.000 0.445 188 Y N -1.345 118.980 120.300 0.042 0.000 2.720 188 Y HA 0.230 4.778 4.550 -0.003 0.000 0.268 188 Y C 1.616 177.631 175.900 0.192 0.000 1.142 188 Y CA -0.134 58.032 58.100 0.111 0.000 1.193 188 Y CB 0.294 38.836 38.460 0.137 0.000 1.176 188 Y HN 0.291 nan 8.280 nan 0.000 0.542 189 K N 0.904 121.431 120.400 0.212 0.000 2.063 189 K HA -0.211 4.107 4.320 -0.003 0.000 0.208 189 K C 0.904 177.600 176.600 0.160 0.000 1.048 189 K CA 2.373 58.761 56.287 0.169 0.000 0.928 189 K CB 0.089 32.645 32.500 0.094 0.000 0.713 189 K HN 0.248 nan 8.250 nan 0.000 0.442 190 D N 0.215 120.701 120.400 0.144 0.000 2.149 190 D HA -0.148 4.490 4.640 -0.003 0.000 0.201 190 D C 1.769 178.150 176.300 0.134 0.000 0.972 190 D CA 0.921 54.990 54.000 0.115 0.000 0.835 190 D CB -0.065 40.786 40.800 0.086 0.000 0.966 190 D HN 0.470 nan 8.370 nan 0.000 0.476 191 E N 0.711 121.025 120.200 0.189 0.000 2.077 191 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 191 E C 2.233 178.945 176.600 0.186 0.000 0.989 191 E CA 0.559 57.078 56.400 0.197 0.000 0.800 191 E CB -0.081 29.786 29.700 0.278 0.000 0.746 191 E HN 0.191 nan 8.360 nan 0.000 0.452 192 L N 0.699 122.066 121.223 0.239 0.000 2.046 192 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 192 L C 2.533 179.466 176.870 0.104 0.000 1.077 192 L CA 1.537 56.476 54.840 0.166 0.000 0.747 192 L CB -0.417 41.773 42.059 0.220 0.000 0.896 192 L HN 0.202 nan 8.230 nan 0.000 0.432 193 E N 0.106 120.369 120.200 0.105 0.000 2.051 193 E HA -0.282 4.066 4.350 -0.003 0.000 0.192 193 E C 2.159 178.794 176.600 0.058 0.000 0.991 193 E CA 1.272 57.716 56.400 0.073 0.000 0.799 193 E CB -0.058 29.683 29.700 0.067 0.000 0.748 193 E HN 0.323 nan 8.360 nan 0.000 0.449 194 K N 1.359 121.798 120.400 0.064 0.000 2.063 194 K HA -0.176 4.143 4.320 -0.003 0.000 0.208 194 K C 1.597 178.220 176.600 0.038 0.000 1.048 194 K CA 1.428 57.745 56.287 0.049 0.000 0.928 194 K CB 0.118 32.651 32.500 0.055 0.000 0.713 194 K HN -0.089 nan 8.250 nan 0.000 0.442 195 K N 0.424 120.847 120.400 0.038 0.000 2.444 195 K HA 0.055 4.373 4.320 -0.003 0.000 0.193 195 K C -0.400 176.207 176.600 0.011 0.000 1.024 195 K CA 0.170 56.467 56.287 0.017 0.000 1.077 195 K CB 0.339 32.837 32.500 -0.003 0.000 0.833 195 K HN 0.099 nan 8.250 nan 0.000 0.517 196 K N 1.061 121.475 120.400 0.023 0.000 3.150 196 K HA -0.182 4.136 4.320 -0.003 0.000 0.267 196 K C -0.724 175.885 176.600 0.015 0.000 1.028 196 K CA 0.542 56.841 56.287 0.021 0.000 0.753 196 K CB -1.708 30.802 32.500 0.016 0.000 1.288 196 K HN 0.267 nan 8.250 nan 0.000 0.473 197 I N 0.902 121.483 120.570 0.017 0.000 2.354 197 I HA 0.096 4.264 4.170 -0.003 0.000 0.292 197 I C 0.503 176.644 176.117 0.040 0.000 0.989 197 I CA -0.803 60.503 61.300 0.011 0.000 1.188 197 I CB 1.174 39.158 38.000 -0.028 0.000 1.342 197 I HN 0.039 nan 8.210 nan 0.000 0.457 198 D N 9.525 129.948 120.400 0.039 0.000 2.338 198 D HA 0.124 4.762 4.640 -0.003 0.000 0.255 198 D C -1.505 174.838 176.300 0.072 0.000 1.237 198 D CA -1.971 52.058 54.000 0.048 0.000 0.883 198 D CB 1.513 42.332 40.800 0.032 0.000 1.087 198 D HN 0.249 nan 8.370 nan 0.000 0.485 199 P HA -0.118 nan 4.420 nan 0.000 0.221 199 P C 1.414 178.764 177.300 0.084 0.000 1.150 199 P CA 0.966 64.132 63.100 0.110 0.000 0.800 199 P CB 0.172 31.942 31.700 0.115 0.000 0.787 200 R N 0.925 121.458 120.500 0.056 0.000 2.083 200 R HA -0.100 4.238 4.340 -0.003 0.000 0.237 200 R C 2.491 178.806 176.300 0.025 0.000 1.137 200 R CA 1.882 58.002 56.100 0.033 0.000 0.951 200 R CB -2.156 28.156 30.300 0.020 0.000 0.851 200 R HN 0.246 nan 8.270 nan 0.000 0.434 201 L N 0.277 121.520 121.223 0.033 0.000 2.109 201 L HA -0.029 4.309 4.340 -0.003 0.000 0.207 201 L C 2.810 179.716 176.870 0.060 0.000 1.086 201 L CA 1.014 55.866 54.840 0.020 0.000 0.760 201 L CB -0.599 41.471 42.059 0.020 0.000 0.910 201 L HN 0.261 nan 8.230 nan 0.000 0.437 202 L N -0.330 120.983 121.223 0.151 0.000 2.043 202 L HA -0.262 4.076 4.340 -0.003 0.000 0.212 202 L C 2.623 179.612 176.870 0.197 0.000 1.075 202 L CA 1.063 56.079 54.840 0.294 0.000 0.752 202 L CB -0.554 41.662 42.059 0.262 0.000 0.891 202 L HN 0.287 nan 8.230 nan 0.000 0.432 203 L N -0.255 121.016 121.223 0.080 0.000 2.072 203 L HA -0.127 4.211 4.340 -0.003 0.000 0.205 203 L C 2.370 179.213 176.870 -0.045 0.000 1.079 203 L CA 1.631 56.483 54.840 0.020 0.000 0.752 203 L CB -0.478 41.590 42.059 0.016 0.000 0.906 203 L HN 0.165 nan 8.230 nan 0.000 0.436 204 E N -1.044 119.119 120.200 -0.061 0.000 2.077 204 E HA -0.196 4.153 4.350 -0.003 0.000 0.193 204 E C 1.893 178.369 176.600 -0.207 0.000 0.989 204 E CA 1.810 58.145 56.400 -0.108 0.000 0.800 204 E CB -0.153 29.494 29.700 -0.089 0.000 0.746 204 E HN 0.526 nan 8.360 nan 0.000 0.452 205 T N 0.799 115.169 114.554 -0.306 0.000 2.777 205 T HA -0.138 4.210 4.350 -0.003 0.000 0.266 205 T C 1.979 176.217 174.700 -0.771 0.000 1.040 205 T CA 1.087 62.799 62.100 -0.648 0.000 1.141 205 T CB -0.216 68.035 68.868 -1.028 0.000 0.868 205 T HN 0.243 nan 8.240 nan 0.000 0.444 206 A N 1.828 124.386 122.820 -0.436 0.000 1.908 206 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 206 A C 2.190 179.663 177.584 -0.185 0.000 1.181 206 A CA 1.821 53.757 52.037 -0.168 0.000 0.627 206 A CB -0.611 18.419 19.000 0.050 0.000 0.818 206 A HN 0.594 nan 8.150 nan 0.000 0.445 207 E N -1.048 119.054 120.200 -0.163 0.000 2.110 207 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 207 E C 2.292 178.801 176.600 -0.151 0.000 0.988 207 E CA 1.282 57.606 56.400 -0.125 0.000 0.804 207 E CB -0.139 29.502 29.700 -0.099 0.000 0.745 207 E HN 0.601 nan 8.360 nan 0.000 0.458 208 R N 0.574 120.946 120.500 -0.213 0.000 2.115 208 R HA -0.088 4.250 4.340 -0.003 0.000 0.226 208 R C 1.656 177.833 176.300 -0.205 0.000 1.100 208 R CA 0.981 56.960 56.100 -0.201 0.000 0.980 208 R CB 0.324 30.486 30.300 -0.230 0.000 0.875 208 R HN 0.022 nan 8.270 nan 0.000 0.445 209 E N 0.176 120.207 120.200 -0.281 0.000 2.400 209 E HA -0.106 4.242 4.350 -0.003 0.000 0.195 209 E C 1.501 178.042 176.600 -0.098 0.000 1.012 209 E CA 0.677 56.945 56.400 -0.221 0.000 0.875 209 E CB 0.323 29.792 29.700 -0.385 0.000 0.859 209 E HN 0.615 nan 8.360 nan 0.000 0.498 210 E N 1.576 121.723 120.200 -0.088 0.000 2.110 210 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 210 E C 2.053 178.631 176.600 -0.037 0.000 0.988 210 E CA 1.070 57.449 56.400 -0.035 0.000 0.804 210 E CB -0.183 29.492 29.700 -0.041 0.000 0.745 210 E HN 0.020 nan 8.360 nan 0.000 0.458 211 K N 1.169 121.539 120.400 -0.050 0.000 2.025 211 K HA -0.114 4.204 4.320 -0.003 0.000 0.207 211 K C 2.171 178.744 176.600 -0.044 0.000 1.049 211 K CA 1.391 57.650 56.287 -0.046 0.000 0.933 211 K CB 0.008 32.480 32.500 -0.047 0.000 0.714 211 K HN 0.087 nan 8.250 nan 0.000 0.438 212 V N 1.890 121.777 119.914 -0.045 0.000 2.295 212 V HA -0.247 3.871 4.120 -0.003 0.000 0.246 212 V C 2.364 178.425 176.094 -0.054 0.000 1.049 212 V CA 1.556 63.827 62.300 -0.047 0.000 1.024 212 V CB -0.322 31.478 31.823 -0.038 0.000 0.648 212 V HN 0.330 nan 8.190 nan 0.000 0.447 213 L N -0.350 120.861 121.223 -0.021 0.000 2.056 213 L HA -0.195 4.143 4.340 -0.003 0.000 0.207 213 L C 2.591 179.452 176.870 -0.015 0.000 1.078 213 L CA 1.809 56.652 54.840 0.006 0.000 0.749 213 L CB -0.579 41.535 42.059 0.091 0.000 0.901 213 L HN 0.305 nan 8.230 nan 0.000 0.433 214 K N 0.200 120.586 120.400 -0.023 0.000 2.057 214 K HA -0.155 4.163 4.320 -0.003 0.000 0.207 214 K C 2.035 178.606 176.600 -0.049 0.000 1.049 214 K CA 1.408 57.673 56.287 -0.038 0.000 0.931 214 K CB -0.270 32.201 32.500 -0.048 0.000 0.714 214 K HN 0.337 nan 8.250 nan 0.000 0.440 215 G N 1.230 109.996 108.800 -0.057 0.000 2.418 215 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.217 215 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.217 215 G C 1.475 176.328 174.900 -0.077 0.000 1.158 215 G CA 0.701 45.765 45.100 -0.060 0.000 0.771 215 G HN 0.206 nan 8.290 nan 0.000 0.545 216 L N -0.381 120.750 121.223 -0.154 0.000 2.056 216 L HA -0.008 4.330 4.340 -0.003 0.000 0.207 216 L C 2.678 179.518 176.870 -0.050 0.000 1.078 216 L CA 0.393 55.040 54.840 -0.321 0.000 0.749 216 L CB -0.425 41.160 42.059 -0.790 0.000 0.901 216 L HN 0.214 nan 8.230 nan 0.000 0.433 217 L N 0.035 121.272 121.223 0.023 0.000 2.046 217 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 217 L C 2.708 179.623 176.870 0.074 0.000 1.077 217 L CA 1.693 56.599 54.840 0.110 0.000 0.747 217 L CB -0.571 41.520 42.059 0.053 0.000 0.896 217 L HN 0.084 nan 8.230 nan 0.000 0.432 218 R N -1.124 119.385 120.500 0.015 0.000 2.091 218 R HA -0.175 4.163 4.340 -0.003 0.000 0.238 218 R C 2.530 178.861 176.300 0.051 0.000 1.136 218 R CA 1.578 57.676 56.100 -0.003 0.000 0.959 218 R CB -0.664 29.613 30.300 -0.038 0.000 0.856 218 R HN 0.492 nan 8.270 nan 0.000 0.437 219 S N 0.845 116.588 115.700 0.073 0.000 2.348 219 S HA -0.141 4.327 4.470 -0.003 0.000 0.221 219 S C 1.930 176.618 174.600 0.147 0.000 1.033 219 S CA 1.177 59.446 58.200 0.116 0.000 1.010 219 S CB -0.250 63.034 63.200 0.140 0.000 0.891 219 S HN 0.238 nan 8.310 nan 0.000 0.442 220 L N 1.725 123.062 121.223 0.189 0.000 1.990 220 L HA -0.056 4.282 4.340 -0.003 0.000 0.213 220 L C 2.207 179.085 176.870 0.012 0.000 1.072 220 L CA 1.911 56.783 54.840 0.052 0.000 0.755 220 L CB -0.800 41.291 42.059 0.055 0.000 0.889 220 L HN 0.430 nan 8.230 nan 0.000 0.432 221 L N -0.829 120.452 121.223 0.097 0.000 2.046 221 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 221 L C 2.532 179.563 176.870 0.268 0.000 1.077 221 L CA 1.551 56.506 54.840 0.192 0.000 0.747 221 L CB -0.628 41.618 42.059 0.311 0.000 0.896 221 L HN 0.354 nan 8.230 nan 0.000 0.432 222 E N -0.288 120.052 120.200 0.234 0.000 2.077 222 E HA -0.134 4.215 4.350 -0.003 0.000 0.193 222 E C 1.137 177.843 176.600 0.177 0.000 0.989 222 E CA 0.654 57.201 56.400 0.246 0.000 0.800 222 E CB 0.058 29.857 29.700 0.164 0.000 0.746 222 E HN 0.383 nan 8.360 nan 0.000 0.452 226 E N 2.536 122.767 120.200 0.053 0.000 2.415 226 E HA 0.430 4.778 4.350 -0.003 0.000 0.263 226 E C 0.440 177.081 176.600 0.068 0.000 0.995 226 E CA 0.879 57.328 56.400 0.083 0.000 0.915 226 E CB 0.846 30.613 29.700 0.112 0.000 0.951 226 E HN 0.908 nan 8.360 nan 0.000 0.449 227 S N 0.000 115.752 115.700 0.087 0.000 2.498 227 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 227 S CA 0.000 58.243 58.200 0.072 0.000 1.107 227 S CB 0.000 63.225 63.200 0.041 0.000 0.593 227 S HN 0.000 nan 8.310 nan 0.000 0.517