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 1f9i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QFNAAEGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.043 176.300 -0.429 0.000 1.140 1 M CA 0.000 55.170 55.300 -0.216 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.142 0.000 1.302 2 E N 2.397 122.397 120.200 -0.333 0.000 2.344 2 E HA 0.153 4.502 4.350 -0.002 0.000 0.270 2 E C -0.411 176.007 176.600 -0.304 0.000 1.021 2 E CA 0.149 56.343 56.400 -0.343 0.000 0.887 2 E CB 0.423 29.992 29.700 -0.218 0.000 0.997 2 E HN 0.371 nan 8.360 nan 0.000 0.429 3 H N 1.677 120.727 119.070 -0.034 0.000 2.726 3 H HA 0.270 4.824 4.556 -0.002 0.000 0.244 3 H C -0.129 175.195 175.328 -0.007 0.000 1.669 3 H CA -0.269 55.770 56.048 -0.015 0.000 1.293 3 H CB -0.068 29.686 29.762 -0.012 0.000 1.640 3 H HN 0.121 nan 8.280 nan 0.000 0.553 4 V N 0.552 120.525 119.914 0.099 0.000 2.851 4 V HA 0.778 4.897 4.120 -0.002 0.000 0.307 4 V C -1.053 175.163 176.094 0.204 0.000 1.129 4 V CA -0.816 61.543 62.300 0.098 0.000 0.932 4 V CB 1.982 33.831 31.823 0.042 0.000 1.024 4 V HN 0.618 nan 8.190 nan 0.000 0.426 5 A N 5.268 128.150 122.820 0.105 0.000 2.310 5 A HA 0.748 5.067 4.320 -0.002 0.000 0.299 5 A C -0.433 177.053 177.584 -0.164 0.000 1.147 5 A CA -0.546 51.536 52.037 0.076 0.000 0.818 5 A CB 0.555 19.566 19.000 0.019 0.000 1.096 5 A HN 1.510 nan 8.150 nan 0.000 0.495 6 F N 2.299 121.942 119.950 -0.510 0.000 2.612 6 F HA 0.350 4.879 4.527 0.003 0.000 0.389 6 F C 1.449 176.951 175.800 -0.496 0.000 1.055 6 F CA 1.736 59.185 58.000 -0.917 0.000 1.232 6 F CB 0.341 38.938 39.000 -0.673 0.000 1.044 6 F HN 1.210 nan 8.300 nan 0.000 0.560 7 G N 3.035 111.287 108.800 -0.913 0.000 2.159 7 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.256 7 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.256 7 G C 0.338 175.039 174.900 -0.331 0.000 0.977 7 G CA 0.144 44.873 45.100 -0.618 0.000 0.652 7 G HN 0.839 nan 8.290 nan 0.000 0.531 8 S N 0.161 115.688 115.700 -0.289 0.000 2.558 8 S HA 0.259 4.728 4.470 -0.002 0.000 0.293 8 S C 1.436 175.969 174.600 -0.111 0.000 1.292 8 S CA 0.651 58.752 58.200 -0.166 0.000 1.063 8 S CB 1.342 64.449 63.200 -0.155 0.000 0.831 8 S HN 0.568 nan 8.310 nan 0.000 0.499 9 E N 2.392 122.550 120.200 -0.070 0.000 2.118 9 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 9 E C 0.667 177.260 176.600 -0.012 0.000 0.992 9 E CA 1.827 58.207 56.400 -0.032 0.000 0.804 9 E CB 0.007 29.693 29.700 -0.025 0.000 0.741 9 E HN 0.733 nan 8.360 nan 0.000 0.458 10 D N -0.728 119.655 120.400 -0.027 0.000 2.643 10 D HA 0.017 4.656 4.640 -0.002 0.000 0.244 10 D C 1.468 177.749 176.300 -0.032 0.000 1.257 10 D CA -0.302 53.691 54.000 -0.013 0.000 0.831 10 D CB -0.789 40.006 40.800 -0.010 0.000 1.043 10 D HN 0.348 nan 8.370 nan 0.000 0.488 11 I N 1.315 121.842 120.570 -0.071 0.000 2.335 11 I HA -0.284 3.885 4.170 -0.002 0.000 0.251 11 I C 2.218 178.270 176.117 -0.108 0.000 1.129 11 I CA 1.463 62.671 61.300 -0.152 0.000 1.402 11 I CB 0.206 38.011 38.000 -0.326 0.000 1.069 11 I HN 0.031 nan 8.210 nan 0.000 0.424 12 E N 0.435 120.634 120.200 -0.001 0.000 2.204 12 E HA -0.239 4.110 4.350 -0.002 0.000 0.194 12 E C 1.400 178.060 176.600 0.099 0.000 0.989 12 E CA 1.463 57.928 56.400 0.107 0.000 0.824 12 E CB -0.697 29.122 29.700 0.198 0.000 0.756 12 E HN 0.549 nan 8.360 nan 0.000 0.477 13 N N 0.656 119.384 118.700 0.047 0.000 2.173 13 N HA -0.052 4.687 4.740 -0.002 0.000 0.184 13 N C 1.744 177.270 175.510 0.027 0.000 1.025 13 N CA 2.179 55.254 53.050 0.042 0.000 0.852 13 N CB -0.457 38.045 38.487 0.025 0.000 0.998 13 N HN 0.156 nan 8.380 nan 0.000 0.427 14 T N 0.585 115.134 114.554 -0.007 0.000 2.746 14 T HA -0.042 4.307 4.350 -0.002 0.000 0.267 14 T C 1.483 176.170 174.700 -0.023 0.000 1.039 14 T CA 0.830 62.917 62.100 -0.021 0.000 1.142 14 T CB -0.194 68.646 68.868 -0.047 0.000 0.866 14 T HN 0.031 nan 8.240 nan 0.000 0.444 15 L N 0.808 122.000 121.223 -0.051 0.000 2.554 15 L HA 0.339 4.678 4.340 -0.002 0.000 0.226 15 L C 2.473 179.424 176.870 0.136 0.000 1.137 15 L CA 0.324 55.134 54.840 -0.050 0.000 0.863 15 L CB -0.769 41.083 42.059 -0.345 0.000 0.985 15 L HN 0.190 nan 8.230 nan 0.000 0.451 16 A N 0.262 123.171 122.820 0.147 0.000 2.125 16 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 16 A C 2.149 179.802 177.584 0.115 0.000 1.156 16 A CA 1.445 53.583 52.037 0.170 0.000 0.671 16 A CB -0.485 18.588 19.000 0.122 0.000 0.794 16 A HN 0.545 nan 8.150 nan 0.000 0.459 17 K N -0.932 119.515 120.400 0.077 0.000 2.404 17 K HA 0.211 4.530 4.320 -0.002 0.000 0.194 17 K C -0.012 176.621 176.600 0.054 0.000 1.023 17 K CA -0.001 56.319 56.287 0.054 0.000 1.094 17 K CB -0.026 32.493 32.500 0.031 0.000 0.841 17 K HN 0.448 nan 8.250 nan 0.000 0.523 18 M N 3.760 123.406 119.600 0.078 0.000 2.088 18 M HA 0.125 4.604 4.480 -0.002 0.000 0.346 18 M C -0.748 175.610 176.300 0.096 0.000 1.111 18 M CA -0.949 54.392 55.300 0.069 0.000 1.017 18 M CB 1.344 33.973 32.600 0.048 0.000 1.568 18 M HN 0.121 nan 8.290 nan 0.000 0.445 19 D N 1.690 122.128 120.400 0.064 0.000 2.384 19 D HA 0.045 4.684 4.640 -0.002 0.000 0.244 19 D C 0.234 176.573 176.300 0.065 0.000 1.251 19 D CA -0.232 53.805 54.000 0.061 0.000 0.961 19 D CB 0.584 41.408 40.800 0.040 0.000 1.116 19 D HN 0.440 nan 8.370 nan 0.000 0.484 20 D N -0.037 120.400 120.400 0.063 0.000 2.133 20 D HA -0.082 4.557 4.640 -0.002 0.000 0.195 20 D C 2.116 178.444 176.300 0.045 0.000 0.997 20 D CA 2.065 56.106 54.000 0.067 0.000 0.840 20 D CB -0.747 40.090 40.800 0.061 0.000 0.947 20 D HN 0.673 nan 8.370 nan 0.000 0.452 21 G N 0.087 108.904 108.800 0.029 0.000 2.418 21 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.217 21 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.217 21 G C 1.563 176.461 174.900 -0.004 0.000 1.158 21 G CA 0.515 45.622 45.100 0.012 0.000 0.771 21 G HN 0.275 nan 8.290 nan 0.000 0.545 22 Q N -0.660 119.138 119.800 -0.003 0.000 2.123 22 Q HA 0.189 4.528 4.340 -0.002 0.000 0.199 22 Q C 2.609 178.582 176.000 -0.045 0.000 0.966 22 Q CA 0.234 56.020 55.803 -0.028 0.000 0.845 22 Q CB -0.151 28.576 28.738 -0.020 0.000 0.907 22 Q HN 0.384 nan 8.270 nan 0.000 0.439 23 L N 0.926 122.143 121.223 -0.010 0.000 2.127 23 L HA -0.223 4.116 4.340 -0.002 0.000 0.211 23 L C 1.329 178.158 176.870 -0.069 0.000 1.089 23 L CA 1.130 55.953 54.840 -0.029 0.000 0.757 23 L CB -0.360 41.739 42.059 0.067 0.000 0.899 23 L HN 0.263 nan 8.230 nan 0.000 0.434 24 D N -0.241 120.138 120.400 -0.036 0.000 2.350 24 D HA -0.100 4.539 4.640 -0.002 0.000 0.216 24 D C 1.869 178.120 176.300 -0.081 0.000 0.968 24 D CA 1.066 55.041 54.000 -0.041 0.000 0.894 24 D CB -0.045 40.751 40.800 -0.007 0.000 0.909 24 D HN 0.346 nan 8.370 nan 0.000 0.520 25 G N -0.231 108.505 108.800 -0.107 0.000 2.985 25 G HA2 0.110 4.069 3.960 -0.002 0.000 0.209 25 G HA3 0.110 4.069 3.960 -0.002 0.000 0.209 25 G C 0.713 175.492 174.900 -0.201 0.000 1.165 25 G CA -0.254 44.765 45.100 -0.136 0.000 0.776 25 G HN 0.172 nan 8.290 nan 0.000 0.541 26 L N 0.280 121.334 121.223 -0.283 0.000 2.452 26 L HA 0.313 4.652 4.340 -0.002 0.000 0.267 26 L C 1.862 178.491 176.870 -0.402 0.000 1.188 26 L CA -0.455 54.097 54.840 -0.480 0.000 0.821 26 L CB 1.157 42.704 42.059 -0.853 0.000 1.102 26 L HN 0.103 nan 8.230 nan 0.000 0.470 27 A N 2.480 125.083 122.820 -0.362 0.000 2.206 27 A HA 0.103 4.422 4.320 -0.002 0.000 0.211 27 A C 0.247 177.834 177.584 0.005 0.000 1.158 27 A CA 0.581 52.559 52.037 -0.098 0.000 0.761 27 A CB -0.545 18.501 19.000 0.076 0.000 0.801 27 A HN 0.573 nan 8.150 nan 0.000 0.473 28 F N -3.929 116.039 119.950 0.030 0.000 2.629 28 F HA 0.729 5.256 4.527 -0.000 0.000 0.316 28 F C 0.359 176.214 175.800 0.093 0.000 1.081 28 F CA -1.534 56.514 58.000 0.080 0.000 0.954 28 F CB 0.466 39.585 39.000 0.198 0.000 1.337 28 F HN -0.024 nan 8.300 nan 0.000 0.474 29 G N 0.241 109.228 108.800 0.312 0.000 2.398 29 G HA2 0.504 4.463 3.960 -0.002 0.000 0.246 29 G HA3 0.504 4.463 3.960 -0.002 0.000 0.246 29 G C -1.150 173.971 174.900 0.368 0.000 1.289 29 G CA -0.045 45.172 45.100 0.195 0.000 0.869 29 G HN 1.174 nan 8.290 nan 0.000 0.543 30 A N 2.267 125.188 122.820 0.168 0.000 2.402 30 A HA 0.696 5.015 4.320 -0.002 0.000 0.291 30 A C -0.574 177.081 177.584 0.118 0.000 1.051 30 A CA -0.556 51.670 52.037 0.316 0.000 0.716 30 A CB 1.054 20.278 19.000 0.373 0.000 1.223 30 A HN 0.663 nan 8.150 nan 0.000 0.425 31 I N 1.637 122.257 120.570 0.083 0.000 2.436 31 I HA 0.404 4.573 4.170 -0.002 0.000 0.289 31 I C -0.083 176.035 176.117 0.002 0.000 1.010 31 I CA -0.419 60.866 61.300 -0.025 0.000 1.098 31 I CB 2.143 40.005 38.000 -0.231 0.000 1.266 31 I HN 0.765 nan 8.210 nan 0.000 0.434 32 Q N 6.562 126.300 119.800 -0.103 0.000 2.293 32 Q HA 0.668 5.007 4.340 -0.002 0.000 0.261 32 Q C -1.722 174.135 176.000 -0.239 0.000 0.960 32 Q CA -0.653 54.889 55.803 -0.434 0.000 0.882 32 Q CB 1.846 30.113 28.738 -0.786 0.000 1.275 32 Q HN 0.615 nan 8.270 nan 0.000 0.445 33 L N 3.002 124.128 121.223 -0.162 0.000 2.346 33 L HA 0.422 4.761 4.340 -0.002 0.000 0.274 33 L C -0.136 176.820 176.870 0.143 0.000 1.007 33 L CA -1.173 53.672 54.840 0.008 0.000 0.818 33 L CB 1.646 43.743 42.059 0.063 0.000 1.284 33 L HN 0.788 nan 8.230 nan 0.000 0.424 34 D N 1.083 121.575 120.400 0.153 0.000 2.414 34 D HA 0.070 4.709 4.640 -0.002 0.000 0.251 34 D C 1.220 177.769 176.300 0.414 0.000 1.252 34 D CA -0.193 53.935 54.000 0.215 0.000 0.999 34 D CB 0.778 41.649 40.800 0.118 0.000 1.093 34 D HN 0.571 nan 8.370 nan 0.000 0.515 35 G N -1.157 107.852 108.800 0.350 0.000 2.509 35 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.218 35 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.218 35 G C 0.779 175.859 174.900 0.301 0.000 1.124 35 G CA 0.311 45.574 45.100 0.271 0.000 0.776 35 G HN 0.471 nan 8.290 nan 0.000 0.547 36 D N -0.192 120.385 120.400 0.296 0.000 2.350 36 D HA 0.177 4.816 4.640 -0.002 0.000 0.213 36 D C 1.964 178.482 176.300 0.363 0.000 1.031 36 D CA 0.864 55.038 54.000 0.290 0.000 0.861 36 D CB 0.283 41.188 40.800 0.176 0.000 0.926 36 D HN 0.364 nan 8.370 nan 0.000 0.520 37 G N 0.920 109.954 108.800 0.389 0.000 2.159 37 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.227 37 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.227 37 G C 0.125 175.053 174.900 0.047 0.000 0.986 37 G CA -0.515 44.712 45.100 0.212 0.000 0.651 37 G HN 0.169 nan 8.290 nan 0.000 0.523 38 N N 0.430 119.177 118.700 0.079 0.000 2.520 38 N HA 0.370 5.109 4.740 -0.002 0.000 0.273 38 N C 0.555 176.064 175.510 -0.003 0.000 1.155 38 N CA 0.067 53.131 53.050 0.023 0.000 0.967 38 N CB 0.929 39.436 38.487 0.033 0.000 1.092 38 N HN 0.325 nan 8.380 nan 0.000 0.457 39 I N 2.767 123.325 120.570 -0.020 0.000 2.379 39 I HA 0.019 4.188 4.170 -0.002 0.000 0.290 39 I C 1.454 177.565 176.117 -0.010 0.000 1.063 39 I CA -0.121 61.169 61.300 -0.017 0.000 1.351 39 I CB 0.625 38.635 38.000 0.017 0.000 1.410 39 I HN 0.365 nan 8.210 nan 0.000 0.505 40 L N 5.037 126.245 121.223 -0.025 0.000 2.316 40 L HA 0.178 4.517 4.340 -0.002 0.000 0.207 40 L C 0.500 177.371 176.870 0.001 0.000 1.070 40 L CA 0.508 55.330 54.840 -0.030 0.000 0.820 40 L CB -0.103 41.908 42.059 -0.080 0.000 0.992 40 L HN 0.599 nan 8.230 nan 0.000 0.466 41 Q N -0.528 119.288 119.800 0.026 0.000 2.377 41 Q HA 0.439 4.778 4.340 -0.002 0.000 0.279 41 Q C -1.778 174.353 176.000 0.217 0.000 1.049 41 Q CA -0.401 55.468 55.803 0.109 0.000 0.825 41 Q CB 3.385 32.194 28.738 0.118 0.000 1.401 41 Q HN -0.060 nan 8.270 nan 0.000 0.404 42 F N 3.090 123.073 119.950 0.055 0.000 2.839 42 F HA 0.274 4.801 4.527 -0.001 0.000 0.344 42 F C -0.969 174.874 175.800 0.071 0.000 1.242 42 F CA -0.748 57.288 58.000 0.060 0.000 1.091 42 F CB 0.990 40.008 39.000 0.029 0.000 1.374 42 F HN 0.582 nan 8.300 nan 0.000 0.553 43 N N 4.123 122.827 118.700 0.007 0.000 2.447 43 N HA 0.499 5.238 4.740 -0.002 0.000 0.271 43 N C 0.691 176.235 175.510 0.057 0.000 1.226 43 N CA 0.026 53.107 53.050 0.051 0.000 0.980 43 N CB 1.000 39.485 38.487 -0.002 0.000 1.206 43 N HN 0.583 nan 8.380 nan 0.000 0.558 44 A N -0.063 122.787 122.820 0.051 0.000 1.930 44 A HA 0.074 4.393 4.320 -0.002 0.000 0.217 44 A C 2.142 179.748 177.584 0.036 0.000 1.175 44 A CA 1.994 54.068 52.037 0.061 0.000 0.627 44 A CB -1.361 17.659 19.000 0.033 0.000 0.815 44 A HN 0.874 nan 8.150 nan 0.000 0.443 45 A N -0.224 122.588 122.820 -0.012 0.000 1.933 45 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 45 A C 1.954 179.547 177.584 0.014 0.000 1.175 45 A CA 2.089 54.122 52.037 -0.007 0.000 0.628 45 A CB -0.427 18.546 19.000 -0.045 0.000 0.814 45 A HN 0.545 nan 8.150 nan 0.000 0.444 46 E N 0.076 120.245 120.200 -0.052 0.000 2.051 46 E HA -0.056 4.293 4.350 -0.002 0.000 0.192 46 E C 2.001 178.632 176.600 0.052 0.000 0.991 46 E CA 1.583 57.915 56.400 -0.113 0.000 0.799 46 E CB -0.834 28.524 29.700 -0.571 0.000 0.748 46 E HN 0.388 nan 8.360 nan 0.000 0.449 47 G N 0.249 109.154 108.800 0.175 0.000 2.450 47 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.220 47 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.220 47 G C 1.189 176.191 174.900 0.171 0.000 1.130 47 G CA 1.073 46.354 45.100 0.301 0.000 0.760 47 G HN 0.256 nan 8.290 nan 0.000 0.557 48 D N 0.423 120.892 120.400 0.114 0.000 2.149 48 D HA -0.018 4.621 4.640 -0.002 0.000 0.201 48 D C 2.530 178.889 176.300 0.098 0.000 0.972 48 D CA 0.346 54.398 54.000 0.087 0.000 0.835 48 D CB -0.057 40.779 40.800 0.059 0.000 0.966 48 D HN 0.390 nan 8.370 nan 0.000 0.476 49 I N 0.587 121.227 120.570 0.117 0.000 2.286 49 I HA -0.178 3.991 4.170 -0.002 0.000 0.245 49 I C 2.193 178.416 176.117 0.177 0.000 1.104 49 I CA 1.506 62.890 61.300 0.140 0.000 1.397 49 I CB -0.096 38.003 38.000 0.165 0.000 1.072 49 I HN 0.066 nan 8.210 nan 0.000 0.417 50 T N -3.437 111.238 114.554 0.202 0.000 3.010 50 T HA 0.375 4.724 4.350 -0.002 0.000 0.257 50 T C 1.484 176.275 174.700 0.152 0.000 1.020 50 T CA 0.435 62.661 62.100 0.211 0.000 0.938 50 T CB 0.976 69.993 68.868 0.248 0.000 1.049 50 T HN 0.464 nan 8.240 nan 0.000 0.522 51 G N 1.654 110.539 108.800 0.141 0.000 2.199 51 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.254 51 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.254 51 G C 0.150 175.099 174.900 0.083 0.000 0.982 51 G CA -0.203 44.953 45.100 0.093 0.000 0.632 51 G HN 0.658 nan 8.290 nan 0.000 0.529 52 R N 1.139 121.714 120.500 0.124 0.000 2.594 52 R HA 0.495 4.834 4.340 -0.002 0.000 0.272 52 R C -0.043 176.273 176.300 0.028 0.000 1.074 52 R CA -0.484 55.634 56.100 0.031 0.000 1.105 52 R CB 0.491 30.767 30.300 -0.041 0.000 1.008 52 R HN 0.254 nan 8.270 nan 0.000 0.472 53 D N 2.989 123.348 120.400 -0.069 0.000 2.313 53 D HA 0.151 4.790 4.640 -0.002 0.000 0.239 53 D C -1.713 174.499 176.300 -0.146 0.000 1.142 53 D CA -2.137 51.834 54.000 -0.048 0.000 0.847 53 D CB 1.483 42.256 40.800 -0.044 0.000 1.082 53 D HN 0.140 nan 8.370 nan 0.000 0.480 54 P HA -0.176 nan 4.420 nan 0.000 0.216 54 P C 1.036 178.259 177.300 -0.128 0.000 1.157 54 P CA 1.312 64.368 63.100 -0.074 0.000 0.880 54 P CB 0.330 32.147 31.700 0.194 0.000 0.791 55 K N -0.522 119.842 120.400 -0.060 0.000 2.439 55 K HA -0.056 4.263 4.320 -0.002 0.000 0.197 55 K C 1.929 178.477 176.600 -0.087 0.000 1.041 55 K CA 1.005 57.260 56.287 -0.054 0.000 0.970 55 K CB -0.403 32.083 32.500 -0.023 0.000 0.773 55 K HN 0.410 nan 8.250 nan 0.000 0.479 56 Q N 0.225 119.950 119.800 -0.124 0.000 2.398 56 Q HA -0.019 4.320 4.340 -0.002 0.000 0.204 56 Q C 1.808 177.707 176.000 -0.169 0.000 0.932 56 Q CA 0.780 56.508 55.803 -0.125 0.000 0.916 56 Q CB 0.352 29.022 28.738 -0.113 0.000 1.024 56 Q HN 0.218 nan 8.270 nan 0.000 0.504 57 V N -3.013 116.742 119.914 -0.265 0.000 3.431 57 V HA 0.210 4.329 4.120 -0.002 0.000 0.253 57 V C 0.948 176.923 176.094 -0.197 0.000 1.184 57 V CA -0.136 61.989 62.300 -0.291 0.000 1.104 57 V CB -0.045 31.454 31.823 -0.540 0.000 0.799 57 V HN 0.048 nan 8.190 nan 0.000 0.462 58 I N 2.917 123.394 120.570 -0.155 0.000 2.683 58 I HA 0.447 4.616 4.170 -0.002 0.000 0.286 58 I C 1.574 177.659 176.117 -0.054 0.000 1.175 58 I CA 1.640 62.901 61.300 -0.064 0.000 1.429 58 I CB 0.406 38.392 38.000 -0.023 0.000 1.371 58 I HN 0.497 nan 8.210 nan 0.000 0.569 59 G N 4.591 113.368 108.800 -0.037 0.000 2.213 59 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.236 59 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.236 59 G C 0.330 175.208 174.900 -0.037 0.000 0.991 59 G CA -0.386 44.696 45.100 -0.031 0.000 0.629 59 G HN 0.546 nan 8.290 nan 0.000 0.517 60 K N 0.555 120.922 120.400 -0.055 0.000 2.090 60 K HA 0.368 4.687 4.320 -0.002 0.000 0.250 60 K C -0.056 176.510 176.600 -0.057 0.000 1.004 60 K CA -0.699 55.550 56.287 -0.063 0.000 0.919 60 K CB 0.623 33.069 32.500 -0.090 0.000 1.045 60 K HN 0.145 nan 8.250 nan 0.000 0.471 61 N N 1.816 120.475 118.700 -0.069 0.000 2.444 61 N HA 0.009 4.748 4.740 -0.002 0.000 0.271 61 N C 0.270 175.684 175.510 -0.160 0.000 1.069 61 N CA -0.014 52.990 53.050 -0.077 0.000 0.965 61 N CB 0.522 38.977 38.487 -0.054 0.000 1.092 61 N HN 0.486 nan 8.380 nan 0.000 0.476 62 F N 4.395 124.085 119.950 -0.432 0.000 2.134 62 F HA -0.053 4.472 4.527 -0.004 0.000 0.299 62 F C 1.085 176.413 175.800 -0.788 0.000 1.097 62 F CA 1.514 59.113 58.000 -0.669 0.000 1.264 62 F CB -0.063 38.366 39.000 -0.952 0.000 1.001 62 F HN 0.540 nan 8.300 nan 0.000 0.479 63 F N -0.102 119.599 119.950 -0.415 0.000 2.335 63 F HA 0.046 4.571 4.527 -0.003 0.000 0.296 63 F C 2.373 177.870 175.800 -0.506 0.000 1.091 63 F CA 0.936 58.556 58.000 -0.634 0.000 1.399 63 F CB -0.468 37.903 39.000 -1.047 0.000 1.067 63 F HN -0.172 nan 8.300 nan 0.000 0.520 64 K N -0.016 120.249 120.400 -0.225 0.000 2.166 64 K HA -0.067 4.252 4.320 -0.002 0.000 0.201 64 K C 1.018 177.490 176.600 -0.213 0.000 1.052 64 K CA 1.438 57.618 56.287 -0.178 0.000 0.969 64 K CB 0.153 32.592 32.500 -0.102 0.000 0.761 64 K HN 0.089 nan 8.250 nan 0.000 0.459 65 D N -0.521 119.739 120.400 -0.234 0.000 2.840 65 D HA -0.026 4.613 4.640 -0.002 0.000 0.277 65 D C 1.927 178.088 176.300 -0.231 0.000 1.066 65 D CA 0.636 54.521 54.000 -0.191 0.000 0.979 65 D CB -0.062 40.659 40.800 -0.133 0.000 1.157 65 D HN -0.020 nan 8.370 nan 0.000 0.466 66 V N 1.076 120.805 119.914 -0.309 0.000 2.407 66 V HA 0.096 4.215 4.120 -0.002 0.000 0.245 66 V C 1.320 177.152 176.094 -0.437 0.000 1.041 66 V CA 1.453 63.571 62.300 -0.303 0.000 1.040 66 V CB -0.257 31.396 31.823 -0.283 0.000 0.671 66 V HN 0.228 nan 8.190 nan 0.000 0.455 67 A N 0.230 122.567 122.820 -0.805 0.000 3.297 67 A HA 0.499 4.818 4.320 -0.002 0.000 0.304 67 A C -1.399 175.735 177.584 -0.749 0.000 0.963 67 A CA -0.790 50.678 52.037 -0.947 0.000 0.935 67 A CB 0.223 18.107 19.000 -1.860 0.000 1.093 67 A HN 0.326 nan 8.150 nan 0.000 0.480 68 P HA -0.136 nan 4.420 nan 0.000 0.222 68 P C 1.622 178.742 177.300 -0.300 0.000 1.147 68 P CA 1.517 64.320 63.100 -0.495 0.000 0.790 68 P CB -0.410 30.903 31.700 -0.644 0.000 0.780 69 C N -1.235 117.913 119.300 -0.253 0.000 2.449 69 C HA 0.033 4.492 4.460 -0.002 0.000 0.283 69 C C 2.451 177.544 174.990 0.172 0.000 1.453 69 C CA 1.105 60.133 59.018 0.016 0.000 1.779 69 C CB -2.441 25.383 27.740 0.139 0.000 1.779 69 C HN 0.340 nan 8.230 nan 0.000 0.546 70 T N -3.459 111.050 114.554 -0.075 0.000 3.081 70 T HA 0.051 4.400 4.350 -0.002 0.000 0.250 70 T C 0.340 175.090 174.700 0.084 0.000 1.100 70 T CA 0.644 62.649 62.100 -0.159 0.000 1.038 70 T CB -0.505 67.810 68.868 -0.921 0.000 0.962 70 T HN 0.480 nan 8.240 nan 0.000 0.516 71 D N 2.537 122.973 120.400 0.060 0.000 2.470 71 D HA 0.380 5.019 4.640 -0.002 0.000 0.226 71 D C -0.465 175.951 176.300 0.192 0.000 1.196 71 D CA 0.072 54.157 54.000 0.141 0.000 0.979 71 D CB -0.159 40.647 40.800 0.011 0.000 1.059 71 D HN 0.432 nan 8.370 nan 0.000 0.515 72 S N 2.692 118.544 115.700 0.253 0.000 2.567 72 S HA 0.465 4.934 4.470 -0.002 0.000 0.270 72 S C -2.413 172.284 174.600 0.162 0.000 1.152 72 S CA -1.073 57.249 58.200 0.202 0.000 0.835 72 S CB 1.607 64.971 63.200 0.273 0.000 1.115 72 S HN -0.016 nan 8.310 nan 0.000 0.459 73 P HA -0.026 nan 4.420 nan 0.000 0.218 73 P C 1.049 178.373 177.300 0.039 0.000 1.148 73 P CA 1.094 64.210 63.100 0.026 0.000 0.822 73 P CB 0.077 31.782 31.700 0.009 0.000 0.784 74 E N -2.587 117.682 120.200 0.115 0.000 2.347 74 E HA -0.101 4.248 4.350 -0.002 0.000 0.196 74 E C 1.184 177.764 176.600 -0.033 0.000 1.008 74 E CA 0.535 56.975 56.400 0.067 0.000 0.852 74 E CB -0.141 29.710 29.700 0.252 0.000 0.783 74 E HN 0.253 nan 8.360 nan 0.000 0.505 75 F N -1.743 118.190 119.950 -0.029 0.000 2.043 75 F HA 0.084 4.610 4.527 -0.003 0.000 0.236 75 F C 1.754 177.633 175.800 0.132 0.000 1.117 75 F CA -0.280 57.716 58.000 -0.006 0.000 1.263 75 F CB -0.268 38.680 39.000 -0.087 0.000 1.642 75 F HN -0.102 nan 8.300 nan 0.000 0.518 76 Y N 1.132 121.602 120.300 0.283 0.000 2.193 76 Y HA -0.191 4.357 4.550 -0.003 0.000 0.285 76 Y C 2.163 177.997 175.900 -0.111 0.000 1.166 76 Y CA 1.446 59.390 58.100 -0.260 0.000 1.181 76 Y CB -0.556 37.599 38.460 -0.507 0.000 0.976 76 Y HN 0.288 nan 8.280 nan 0.000 0.520 77 G N 0.210 108.966 108.800 -0.075 0.000 2.440 77 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.218 77 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.218 77 G C 1.566 176.396 174.900 -0.116 0.000 1.154 77 G CA 1.109 46.101 45.100 -0.180 0.000 0.767 77 G HN 0.363 nan 8.290 nan 0.000 0.552 78 K N -0.623 119.751 120.400 -0.043 0.000 2.057 78 K HA -0.013 4.306 4.320 -0.002 0.000 0.206 78 K C 2.164 178.775 176.600 0.018 0.000 1.050 78 K CA 1.085 57.348 56.287 -0.040 0.000 0.935 78 K CB -0.329 32.115 32.500 -0.093 0.000 0.715 78 K HN 0.327 nan 8.250 nan 0.000 0.439 79 F N 3.209 123.142 119.950 -0.028 0.000 2.069 79 F HA -0.287 4.238 4.527 -0.003 0.000 0.298 79 F C 2.130 177.832 175.800 -0.164 0.000 1.113 79 F CA 2.044 60.034 58.000 -0.016 0.000 1.214 79 F CB -0.146 38.948 39.000 0.157 0.000 0.978 79 F HN -0.090 nan 8.300 nan 0.000 0.474 80 K N 0.311 120.647 120.400 -0.107 0.000 2.148 80 K HA -0.185 4.134 4.320 -0.002 0.000 0.204 80 K C 1.938 178.367 176.600 -0.286 0.000 1.050 80 K CA 1.714 57.841 56.287 -0.267 0.000 0.942 80 K CB -1.001 31.302 32.500 -0.328 0.000 0.724 80 K HN 0.355 nan 8.250 nan 0.000 0.446 81 E N 1.121 121.189 120.200 -0.219 0.000 2.077 81 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 81 E C 2.027 178.514 176.600 -0.188 0.000 0.989 81 E CA 1.739 58.037 56.400 -0.169 0.000 0.800 81 E CB -0.549 29.079 29.700 -0.120 0.000 0.746 81 E HN 0.485 nan 8.360 nan 0.000 0.452 82 G N 0.614 109.270 108.800 -0.240 0.000 2.408 82 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.217 82 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.217 82 G C 1.814 176.522 174.900 -0.320 0.000 1.150 82 G CA 0.868 45.831 45.100 -0.228 0.000 0.776 82 G HN 0.233 nan 8.290 nan 0.000 0.542 83 V N 1.531 121.065 119.914 -0.633 0.000 2.343 83 V HA -0.124 3.995 4.120 -0.002 0.000 0.247 83 V C 3.309 179.267 176.094 -0.228 0.000 1.051 83 V CA 1.991 63.910 62.300 -0.635 0.000 1.036 83 V CB -0.801 30.514 31.823 -0.847 0.000 0.654 83 V HN 0.459 nan 8.190 nan 0.000 0.451 84 A N -0.333 122.364 122.820 -0.204 0.000 1.902 84 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 84 A C 2.403 179.946 177.584 -0.069 0.000 1.181 84 A CA 2.245 54.216 52.037 -0.111 0.000 0.623 84 A CB -0.537 18.395 19.000 -0.112 0.000 0.818 84 A HN 0.527 nan 8.150 nan 0.000 0.443 85 S N -1.826 113.831 115.700 -0.072 0.000 2.496 85 S HA 0.337 4.806 4.470 -0.002 0.000 0.224 85 S C 1.412 176.007 174.600 -0.008 0.000 0.996 85 S CA 0.812 58.990 58.200 -0.037 0.000 0.927 85 S CB 0.086 63.265 63.200 -0.036 0.000 0.774 85 S HN 1.693 nan 8.310 nan 0.000 0.524 86 G N 2.464 111.270 108.800 0.010 0.000 2.137 86 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.237 86 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.237 86 G C -0.371 174.570 174.900 0.069 0.000 1.002 86 G CA 0.124 45.261 45.100 0.061 0.000 0.702 86 G HN 0.756 nan 8.290 nan 0.000 0.515 87 N N -1.605 117.133 118.700 0.063 0.000 2.446 87 N HA 0.734 5.473 4.740 -0.002 0.000 0.272 87 N C -1.351 174.198 175.510 0.065 0.000 1.127 87 N CA -1.202 51.889 53.050 0.069 0.000 0.896 87 N CB 2.260 40.772 38.487 0.042 0.000 1.658 87 N HN 0.618 nan 8.380 nan 0.000 0.483 88 L N 1.371 122.651 121.223 0.096 0.000 2.588 88 L HA 0.678 5.017 4.340 -0.002 0.000 0.263 88 L C -1.959 174.982 176.870 0.117 0.000 0.935 88 L CA -0.191 54.704 54.840 0.092 0.000 0.891 88 L CB 2.183 44.307 42.059 0.107 0.000 1.318 88 L HN 0.943 nan 8.230 nan 0.000 0.409 89 N N 2.411 121.186 118.700 0.126 0.000 2.875 89 N HA 0.448 5.187 4.740 -0.002 0.000 0.253 89 N C -1.958 173.674 175.510 0.204 0.000 1.296 89 N CA 0.010 53.169 53.050 0.182 0.000 0.816 89 N CB 1.357 39.944 38.487 0.166 0.000 1.504 89 N HN 0.638 nan 8.380 nan 0.000 0.582 90 T N 2.642 117.362 114.554 0.276 0.000 2.933 90 T HA 0.613 4.962 4.350 -0.002 0.000 0.305 90 T C -1.367 173.555 174.700 0.370 0.000 1.092 90 T CA -0.481 61.788 62.100 0.281 0.000 1.008 90 T CB 0.825 69.841 68.868 0.247 0.000 1.102 90 T HN 0.429 nan 8.240 nan 0.000 0.469 91 M N 5.725 125.493 119.600 0.281 0.000 2.326 91 M HA 0.752 5.231 4.480 -0.002 0.000 0.306 91 M C -1.909 174.542 176.300 0.253 0.000 1.054 91 M CA -0.797 54.599 55.300 0.160 0.000 0.922 91 M CB 1.152 33.742 32.600 -0.018 0.000 1.632 91 M HN 0.733 nan 8.290 nan 0.000 0.436 92 F N 0.670 120.673 119.950 0.088 0.000 2.703 92 F HA 0.584 5.107 4.527 -0.006 0.000 0.308 92 F C -1.391 174.475 175.800 0.109 0.000 1.126 92 F CA -1.028 57.022 58.000 0.083 0.000 0.959 92 F CB 0.943 39.990 39.000 0.077 0.000 1.297 92 F HN 0.488 nan 8.300 nan 0.000 0.441 93 E N 1.276 121.607 120.200 0.218 0.000 2.319 93 E HA 0.469 4.818 4.350 -0.002 0.000 0.268 93 E C -1.817 175.003 176.600 0.366 0.000 1.050 93 E CA -0.682 55.807 56.400 0.150 0.000 0.878 93 E CB 2.007 31.756 29.700 0.082 0.000 1.066 93 E HN 0.680 nan 8.360 nan 0.000 0.406 94 Y N -0.515 119.825 120.300 0.066 0.000 2.656 94 Y HA 0.204 4.754 4.550 -0.001 0.000 0.334 94 Y C -1.167 174.720 175.900 -0.021 0.000 1.179 94 Y CA -0.574 57.619 58.100 0.156 0.000 1.050 94 Y CB 2.336 41.020 38.460 0.373 0.000 1.308 94 Y HN 0.361 nan 8.280 nan 0.000 0.456 95 T N 4.367 118.842 114.554 -0.132 0.000 2.786 95 T HA 0.475 4.824 4.350 -0.002 0.000 0.283 95 T C -1.074 173.789 174.700 0.272 0.000 0.992 95 T CA -0.364 61.727 62.100 -0.015 0.000 0.954 95 T CB 0.081 68.921 68.868 -0.047 0.000 0.934 95 T HN 0.351 nan 8.240 nan 0.000 0.440 96 F N 3.254 123.344 119.950 0.233 0.000 2.411 96 F HA 0.306 4.839 4.527 0.008 0.000 0.355 96 F C 0.852 176.738 175.800 0.144 0.000 1.117 96 F CA -0.855 57.279 58.000 0.223 0.000 1.139 96 F CB 1.072 40.204 39.000 0.220 0.000 1.120 96 F HN 0.630 nan 8.300 nan 0.000 0.493 97 D N 1.609 122.202 120.400 0.322 0.000 2.563 97 D HA 0.002 4.641 4.640 -0.002 0.000 0.256 97 D C -0.687 175.733 176.300 0.200 0.000 1.400 97 D CA -0.178 53.945 54.000 0.205 0.000 0.800 97 D CB -0.822 40.069 40.800 0.151 0.000 1.145 97 D HN 0.431 nan 8.370 nan 0.000 0.501 98 Y N 2.595 122.919 120.300 0.039 0.000 2.404 98 Y HA 0.227 4.775 4.550 -0.003 0.000 0.344 98 Y C 0.307 176.198 175.900 -0.016 0.000 0.995 98 Y CA -0.435 57.658 58.100 -0.013 0.000 1.201 98 Y CB 0.520 38.936 38.460 -0.072 0.000 1.151 98 Y HN -0.147 nan 8.280 nan 0.000 0.517 99 Q N 5.317 124.900 119.800 -0.360 0.000 2.453 99 Q HA -0.247 4.092 4.340 -0.002 0.000 0.294 99 Q C -1.047 174.859 176.000 -0.158 0.000 1.295 99 Q CA 1.540 57.128 55.803 -0.359 0.000 0.853 99 Q CB -1.702 26.670 28.738 -0.610 0.000 1.193 99 Q HN 0.886 nan 8.270 nan 0.000 0.461 100 M N -4.623 114.944 119.600 -0.056 0.000 2.732 100 M HA 0.440 4.919 4.480 -0.002 0.000 0.272 100 M C -0.722 175.598 176.300 0.034 0.000 1.203 100 M CA -0.896 54.406 55.300 0.004 0.000 0.841 100 M CB 1.460 34.089 32.600 0.048 0.000 1.685 100 M HN -0.167 nan 8.290 nan 0.000 0.492 101 T N 2.830 117.408 114.554 0.040 0.000 2.902 101 T HA 0.268 4.617 4.350 -0.002 0.000 0.301 101 T C -2.458 172.286 174.700 0.073 0.000 1.012 101 T CA -0.069 62.059 62.100 0.047 0.000 1.151 101 T CB -0.237 68.654 68.868 0.039 0.000 0.946 101 T HN 0.404 nan 8.240 nan 0.000 0.542 102 P HA 0.148 nan 4.420 nan 0.000 0.263 102 P C -0.622 176.728 177.300 0.082 0.000 1.195 102 P CA 0.077 63.230 63.100 0.089 0.000 0.762 102 P CB 0.357 32.094 31.700 0.062 0.000 0.799 103 T N 3.666 118.286 114.554 0.111 0.000 2.890 103 T HA 0.264 4.613 4.350 -0.002 0.000 0.295 103 T C -0.336 174.376 174.700 0.020 0.000 0.993 103 T CA -0.776 61.373 62.100 0.081 0.000 0.979 103 T CB 0.923 69.870 68.868 0.132 0.000 0.967 103 T HN 0.193 nan 8.240 nan 0.000 0.441 104 K N 3.243 123.634 120.400 -0.016 0.000 2.276 104 K HA 0.580 4.899 4.320 -0.002 0.000 0.283 104 K C -0.135 176.405 176.600 -0.102 0.000 1.044 104 K CA -0.493 55.759 56.287 -0.059 0.000 0.944 104 K CB 0.415 32.895 32.500 -0.035 0.000 1.012 104 K HN 0.506 nan 8.250 nan 0.000 0.472 105 V N 0.146 119.958 119.914 -0.170 0.000 3.141 105 V HA 0.558 4.677 4.120 -0.002 0.000 0.312 105 V C -1.174 174.825 176.094 -0.159 0.000 1.157 105 V CA -1.171 61.011 62.300 -0.196 0.000 1.041 105 V CB 1.740 33.368 31.823 -0.325 0.000 1.071 105 V HN 0.759 nan 8.190 nan 0.000 0.441 106 K N 1.215 121.506 120.400 -0.181 0.000 2.235 106 K HA 0.760 5.079 4.320 -0.002 0.000 0.266 106 K C -1.474 175.102 176.600 -0.040 0.000 0.980 106 K CA -0.554 55.644 56.287 -0.148 0.000 0.849 106 K CB 1.848 34.219 32.500 -0.215 0.000 1.098 106 K HN 0.720 nan 8.250 nan 0.000 0.445 107 V N 4.183 124.014 119.914 -0.139 0.000 2.513 107 V HA 0.275 4.394 4.120 -0.002 0.000 0.299 107 V C -0.577 175.460 176.094 -0.094 0.000 1.035 107 V CA -0.781 61.415 62.300 -0.174 0.000 0.889 107 V CB 1.399 32.761 31.823 -0.770 0.000 0.988 107 V HN 0.816 nan 8.190 nan 0.000 0.440 108 H N 5.370 124.431 119.070 -0.015 0.000 2.727 108 H HA 0.562 5.118 4.556 0.000 0.000 0.330 108 H C -1.114 174.228 175.328 0.023 0.000 0.986 108 H CA -0.898 55.106 56.048 -0.073 0.000 1.251 108 H CB 1.250 30.817 29.762 -0.326 0.000 1.493 108 H HN 0.568 nan 8.280 nan 0.000 0.515 109 M N 4.955 124.578 119.600 0.039 0.000 2.238 109 M HA 0.282 4.761 4.480 -0.002 0.000 0.350 109 M C -0.779 175.481 176.300 -0.067 0.000 1.138 109 M CA -0.294 55.006 55.300 0.001 0.000 1.040 109 M CB 1.836 34.554 32.600 0.197 0.000 1.639 109 M HN 0.477 nan 8.290 nan 0.000 0.451 110 K N 2.541 122.900 120.400 -0.068 0.000 2.535 110 K HA 0.310 4.629 4.320 -0.002 0.000 0.251 110 K C -1.210 175.490 176.600 0.168 0.000 0.942 110 K CA -0.780 55.522 56.287 0.025 0.000 0.798 110 K CB 2.356 34.807 32.500 -0.083 0.000 1.267 110 K HN 0.586 nan 8.250 nan 0.000 0.434 111 K N 2.501 122.997 120.400 0.160 0.000 2.436 111 K HA 0.209 4.528 4.320 -0.002 0.000 0.275 111 K C -0.306 176.310 176.600 0.026 0.000 0.999 111 K CA 0.008 56.308 56.287 0.023 0.000 0.980 111 K CB 0.734 33.237 32.500 0.005 0.000 0.919 111 K HN 0.656 nan 8.250 nan 0.000 0.484 112 A N 3.814 126.536 122.820 -0.162 0.000 2.327 112 A HA 0.083 4.402 4.320 -0.002 0.000 0.255 112 A C 0.946 178.530 177.584 0.000 0.000 1.099 112 A CA -0.380 51.667 52.037 0.015 0.000 0.801 112 A CB 0.328 19.160 19.000 -0.281 0.000 1.062 112 A HN 0.935 nan 8.150 nan 0.000 0.496 113 L N 1.511 122.792 121.223 0.097 0.000 2.141 113 L HA -0.021 4.318 4.340 -0.002 0.000 0.209 113 L C 1.816 178.679 176.870 -0.011 0.000 1.094 113 L CA 1.764 56.631 54.840 0.044 0.000 0.763 113 L CB -0.383 41.723 42.059 0.079 0.000 0.908 113 L HN 0.854 nan 8.230 nan 0.000 0.437 114 S N -0.798 114.882 115.700 -0.032 0.000 2.563 114 S HA 0.120 4.589 4.470 -0.002 0.000 0.284 114 S C 1.436 175.959 174.600 -0.129 0.000 1.331 114 S CA -0.073 58.085 58.200 -0.071 0.000 1.047 114 S CB 1.075 64.223 63.200 -0.086 0.000 0.859 114 S HN 0.375 nan 8.310 nan 0.000 0.514 115 G N 1.054 109.794 108.800 -0.101 0.000 2.421 115 G HA2 0.044 4.003 3.960 -0.002 0.000 0.217 115 G HA3 0.044 4.003 3.960 -0.002 0.000 0.217 115 G C 0.119 174.922 174.900 -0.162 0.000 1.143 115 G CA 0.492 45.528 45.100 -0.106 0.000 0.784 115 G HN 0.768 nan 8.290 nan 0.000 0.541 116 D N -0.501 119.797 120.400 -0.170 0.000 2.735 116 D HA 0.375 5.014 4.640 -0.002 0.000 0.291 116 D C -0.499 175.654 176.300 -0.244 0.000 1.205 116 D CA -0.298 53.590 54.000 -0.187 0.000 0.777 116 D CB 0.537 41.342 40.800 0.010 0.000 1.234 116 D HN 0.237 nan 8.370 nan 0.000 0.520 117 S N -0.227 115.120 115.700 -0.587 0.000 2.588 117 S HA 0.761 5.230 4.470 -0.002 0.000 0.275 117 S C -1.263 172.750 174.600 -0.978 0.000 1.130 117 S CA -0.719 57.158 58.200 -0.537 0.000 0.855 117 S CB 1.541 64.519 63.200 -0.371 0.000 1.116 117 S HN 0.059 nan 8.310 nan 0.000 0.472 118 Y N -0.505 119.646 120.300 -0.249 0.000 2.386 118 Y HA 0.535 5.083 4.550 -0.002 0.000 0.334 118 Y C -1.055 174.678 175.900 -0.278 0.000 1.002 118 Y CA -0.799 57.209 58.100 -0.155 0.000 1.068 118 Y CB 1.243 39.749 38.460 0.077 0.000 1.203 118 Y HN 0.785 nan 8.280 nan 0.000 0.443 119 W N 2.634 123.869 121.300 -0.108 0.000 2.376 119 W HA 0.673 5.332 4.660 -0.002 0.000 0.322 119 W C -0.907 175.298 176.519 -0.524 0.000 1.160 119 W CA -0.834 56.222 57.345 -0.481 0.000 1.218 119 W CB 1.308 30.162 29.460 -1.010 0.000 1.205 119 W HN 0.126 nan 8.180 nan 0.000 0.559 120 V N 4.655 124.412 119.914 -0.261 0.000 2.350 120 V HA 0.374 4.493 4.120 -0.002 0.000 0.285 120 V C -0.601 175.374 176.094 -0.198 0.000 1.014 120 V CA -0.984 61.202 62.300 -0.190 0.000 0.831 120 V CB -0.024 31.730 31.823 -0.114 0.000 1.000 120 V HN 0.326 nan 8.190 nan 0.000 0.433 121 F N 3.529 123.565 119.950 0.144 0.000 2.450 121 F HA 0.784 5.309 4.527 -0.004 0.000 0.332 121 F C 0.050 176.081 175.800 0.385 0.000 1.093 121 F CA -1.052 57.078 58.000 0.216 0.000 1.003 121 F CB 2.064 41.024 39.000 -0.067 0.000 1.151 121 F HN 0.167 nan 8.300 nan 0.000 0.474 122 V N 2.548 122.864 119.914 0.670 0.000 2.686 122 V HA 0.510 4.629 4.120 -0.002 0.000 0.306 122 V C -0.828 175.429 176.094 0.272 0.000 1.065 122 V CA -1.050 61.510 62.300 0.433 0.000 0.894 122 V CB 2.133 34.182 31.823 0.377 0.000 1.004 122 V HN 0.811 nan 8.190 nan 0.000 0.424 123 K N 3.146 123.490 120.400 -0.093 0.000 2.512 123 K HA 0.755 5.074 4.320 -0.002 0.000 0.263 123 K C -0.847 175.640 176.600 -0.187 0.000 0.966 123 K CA -1.170 54.997 56.287 -0.200 0.000 0.851 123 K CB 2.428 34.625 32.500 -0.506 0.000 1.395 123 K HN 0.438 nan 8.250 nan 0.000 0.440 124 R N 0.725 121.157 120.500 -0.114 0.000 2.594 124 R HA 0.290 4.629 4.340 -0.002 0.000 0.272 124 R C 0.295 176.519 176.300 -0.128 0.000 1.074 124 R CA -0.490 55.556 56.100 -0.090 0.000 1.105 124 R CB 0.881 31.157 30.300 -0.040 0.000 1.008 124 R HN 0.593 nan 8.270 nan 0.000 0.472 125 V N 0.000 119.854 119.914 -0.100 0.000 2.409 125 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 125 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 125 V CB 0.000 31.770 31.823 -0.089 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556