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 3dmp_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMKQDSRFPN LFILDHPLIQ HKLTHMRDKD TSTRTFRELL REITLLMGYE DATA SEQUENCE ITRNLPITTK RVETPLVEID APVIAGKKLA IVPVLRAGVG MSDGLLELIP DATA SEQUENCE SARVGHIGVY RADDHRPVEY LVRLPDLEDR IFILCDPMVA TGYSAAHAID DATA SEQUENCE VLKRRGVPGE RLMFLALVAA PEGVQVFQDA HPDVKLYVAS LDSHLDDHAY DATA SEQUENCE IVPGLGDAGD RLFG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.683 174.600 0.138 0.000 1.055 0 S CA 0.000 58.274 58.200 0.124 0.000 1.107 0 S CB 0.000 63.256 63.200 0.093 0.000 0.593 1 M N 0.974 120.659 119.600 0.143 0.000 2.324 1 M HA 0.620 5.097 4.480 -0.005 0.000 0.288 1 M C -1.529 174.868 176.300 0.162 0.000 1.097 1 M CA -0.687 54.723 55.300 0.184 0.000 0.928 1 M CB 1.963 34.727 32.600 0.272 0.000 1.648 1 M HN 0.265 nan 8.290 nan 0.000 0.460 2 K N 1.716 122.198 120.400 0.137 0.000 2.090 2 K HA 0.535 4.852 4.320 -0.005 0.000 0.250 2 K C -0.492 176.157 176.600 0.082 0.000 1.004 2 K CA -0.504 55.841 56.287 0.096 0.000 0.919 2 K CB 1.108 33.653 32.500 0.074 0.000 1.045 2 K HN 0.617 nan 8.250 nan 0.000 0.471 3 Q N 0.335 120.155 119.800 0.033 0.000 2.456 3 Q HA 0.190 4.527 4.340 -0.005 0.000 0.283 3 Q C -1.522 174.470 176.000 -0.013 0.000 1.084 3 Q CA -0.852 54.935 55.803 -0.027 0.000 0.801 3 Q CB 2.396 31.081 28.738 -0.088 0.000 1.434 3 Q HN 0.534 nan 8.270 nan 0.000 0.419 4 D N 0.298 120.694 120.400 -0.007 0.000 2.217 4 D HA 0.091 4.728 4.640 -0.005 0.000 0.243 4 D C 0.856 177.088 176.300 -0.114 0.000 1.054 4 D CA -0.080 53.909 54.000 -0.018 0.000 0.838 4 D CB 1.662 42.517 40.800 0.090 0.000 1.162 4 D HN 0.665 nan 8.370 nan 0.000 0.472 5 S N 4.178 119.798 115.700 -0.133 0.000 2.407 5 S HA -0.261 4.206 4.470 -0.005 0.000 0.235 5 S C 1.584 176.027 174.600 -0.261 0.000 1.036 5 S CA 0.979 59.084 58.200 -0.157 0.000 1.013 5 S CB -0.171 62.953 63.200 -0.126 0.000 0.820 5 S HN 0.586 nan 8.310 nan 0.000 0.476 6 R N -0.077 120.133 120.500 -0.484 0.000 2.148 6 R HA 0.184 4.521 4.340 -0.005 0.000 0.223 6 R C -0.464 175.370 176.300 -0.776 0.000 1.088 6 R CA 0.697 56.316 56.100 -0.801 0.000 0.985 6 R CB -0.069 29.394 30.300 -1.395 0.000 0.880 6 R HN 0.476 nan 8.270 nan 0.000 0.451 7 F N 0.659 120.561 119.950 -0.081 0.000 2.552 7 F HA 0.322 4.846 4.527 -0.004 0.000 0.369 7 F C -1.708 173.995 175.800 -0.161 0.000 1.112 7 F CA -3.122 54.818 58.000 -0.101 0.000 1.129 7 F CB 1.580 40.519 39.000 -0.101 0.000 1.360 7 F HN -0.204 nan 8.300 nan 0.000 0.473 8 P HA -0.091 nan 4.420 nan 0.000 0.223 8 P C 0.443 177.646 177.300 -0.161 0.000 1.151 8 P CA 1.184 64.242 63.100 -0.071 0.000 0.787 8 P CB 0.510 32.199 31.700 -0.019 0.000 0.788 9 N N -0.565 118.062 118.700 -0.121 0.000 2.282 9 N HA 0.156 4.893 4.740 -0.005 0.000 0.240 9 N C -0.321 175.024 175.510 -0.274 0.000 1.182 9 N CA -0.266 52.696 53.050 -0.146 0.000 0.874 9 N CB 0.412 38.955 38.487 0.093 0.000 1.126 9 N HN 0.155 nan 8.380 nan 0.000 0.516 10 L N 0.567 121.523 121.223 -0.446 0.000 2.307 10 L HA 0.597 4.934 4.340 -0.005 0.000 0.284 10 L C -1.391 175.089 176.870 -0.650 0.000 1.023 10 L CA -0.393 54.226 54.840 -0.370 0.000 0.810 10 L CB 0.586 42.535 42.059 -0.184 0.000 1.231 10 L HN -0.167 nan 8.230 nan 0.000 0.423 11 F N 5.465 125.328 119.950 -0.144 0.000 2.529 11 F HA 0.563 5.087 4.527 -0.005 0.000 0.320 11 F C -0.268 175.559 175.800 0.046 0.000 1.118 11 F CA -0.614 57.362 58.000 -0.041 0.000 0.915 11 F CB 1.601 40.566 39.000 -0.059 0.000 1.161 11 F HN 0.207 nan 8.300 nan 0.000 0.445 12 I N 4.711 125.413 120.570 0.220 0.000 2.354 12 I HA 0.298 4.465 4.170 -0.005 0.000 0.286 12 I C -0.823 175.406 176.117 0.188 0.000 1.007 12 I CA -0.563 60.836 61.300 0.166 0.000 1.167 12 I CB 1.260 39.322 38.000 0.103 0.000 1.320 12 I HN 0.425 nan 8.210 nan 0.000 0.458 13 L N 6.621 127.957 121.223 0.188 0.000 2.312 13 L HA 0.208 4.545 4.340 -0.005 0.000 0.287 13 L C 0.329 177.286 176.870 0.144 0.000 1.091 13 L CA -0.212 54.732 54.840 0.172 0.000 0.846 13 L CB 0.110 42.264 42.059 0.159 0.000 1.219 13 L HN 0.651 nan 8.230 nan 0.000 0.439 14 D N 0.457 120.941 120.400 0.140 0.000 2.593 14 D HA -0.042 4.595 4.640 -0.005 0.000 0.241 14 D C 0.641 177.013 176.300 0.119 0.000 1.257 14 D CA -0.479 53.590 54.000 0.115 0.000 0.828 14 D CB -0.052 40.799 40.800 0.085 0.000 1.049 14 D HN 0.347 nan 8.370 nan 0.000 0.490 15 H N 1.949 121.052 119.070 0.055 0.000 3.115 15 H HA -0.022 4.533 4.556 -0.002 0.000 0.324 15 H C -1.341 174.009 175.328 0.038 0.000 1.007 15 H CA -0.363 55.709 56.048 0.041 0.000 1.385 15 H CB 1.284 31.067 29.762 0.035 0.000 1.351 15 H HN -0.095 nan 8.280 nan 0.000 0.592 16 P HA -0.202 nan 4.420 nan 0.000 0.218 16 P C 1.719 179.130 177.300 0.186 0.000 1.154 16 P CA 1.424 64.537 63.100 0.022 0.000 0.872 16 P CB 0.161 31.795 31.700 -0.110 0.000 0.790 17 L N -2.288 119.164 121.223 0.381 0.000 2.270 17 L HA -0.021 4.316 4.340 -0.005 0.000 0.210 17 L C 2.421 179.388 176.870 0.162 0.000 1.104 17 L CA 0.596 55.562 54.840 0.210 0.000 0.804 17 L CB -0.498 41.625 42.059 0.105 0.000 0.937 17 L HN -0.092 nan 8.230 nan 0.000 0.450 18 I N -0.492 120.177 120.570 0.165 0.000 2.202 18 I HA -0.303 3.864 4.170 -0.005 0.000 0.242 18 I C 2.576 178.754 176.117 0.101 0.000 1.091 18 I CA 1.360 62.717 61.300 0.095 0.000 1.368 18 I CB -0.184 37.870 38.000 0.090 0.000 1.058 18 I HN 0.311 nan 8.210 nan 0.000 0.410 19 Q N -0.412 119.464 119.800 0.126 0.000 2.061 19 Q HA -0.309 4.028 4.340 -0.005 0.000 0.204 19 Q C 2.154 178.227 176.000 0.121 0.000 0.984 19 Q CA 2.197 58.063 55.803 0.105 0.000 0.846 19 Q CB -0.401 28.397 28.738 0.100 0.000 0.902 19 Q HN 0.565 nan 8.270 nan 0.000 0.421 20 H N 0.931 120.041 119.070 0.067 0.000 2.267 20 H HA -0.100 4.451 4.556 -0.008 0.000 0.297 20 H C 1.844 177.237 175.328 0.107 0.000 1.080 20 H CA 1.957 58.058 56.048 0.088 0.000 1.278 20 H CB 0.190 29.984 29.762 0.053 0.000 1.365 20 H HN 0.003 nan 8.280 nan 0.000 0.489 21 K N -0.413 120.047 120.400 0.100 0.000 2.103 21 K HA -0.137 4.180 4.320 -0.005 0.000 0.207 21 K C 2.178 178.769 176.600 -0.016 0.000 1.048 21 K CA 1.175 57.460 56.287 -0.003 0.000 0.930 21 K CB -0.205 32.293 32.500 -0.003 0.000 0.716 21 K HN 0.211 nan 8.250 nan 0.000 0.444 22 L N 1.167 122.389 121.223 -0.001 0.000 2.046 22 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 22 L C 2.014 178.878 176.870 -0.011 0.000 1.077 22 L CA 1.895 56.725 54.840 -0.017 0.000 0.747 22 L CB -0.701 41.361 42.059 0.004 0.000 0.896 22 L HN 0.090 nan 8.230 nan 0.000 0.432 23 T N -1.334 113.217 114.554 -0.004 0.000 2.720 23 T HA -0.206 4.141 4.350 -0.005 0.000 0.268 23 T C 1.751 176.406 174.700 -0.075 0.000 1.037 23 T CA 1.677 63.752 62.100 -0.042 0.000 1.144 23 T CB -0.465 68.362 68.868 -0.069 0.000 0.864 23 T HN 0.522 nan 8.240 nan 0.000 0.444 24 H N 0.202 119.181 119.070 -0.152 0.000 2.421 24 H HA 0.080 4.635 4.556 -0.001 0.000 0.298 24 H C 2.341 177.642 175.328 -0.045 0.000 1.087 24 H CA 1.046 57.027 56.048 -0.111 0.000 1.330 24 H CB -0.088 29.591 29.762 -0.138 0.000 1.388 24 H HN 0.355 nan 8.280 nan 0.000 0.526 25 M N 0.088 119.705 119.600 0.028 0.000 2.123 25 M HA -0.126 4.351 4.480 -0.005 0.000 0.263 25 M C 2.442 178.826 176.300 0.140 0.000 1.069 25 M CA 1.194 56.495 55.300 0.001 0.000 1.133 25 M CB -0.134 32.318 32.600 -0.246 0.000 1.356 25 M HN 0.160 nan 8.290 nan 0.000 0.415 26 R N 0.230 120.762 120.500 0.053 0.000 2.119 26 R HA -0.145 4.192 4.340 -0.005 0.000 0.246 26 R C 0.716 177.034 176.300 0.030 0.000 1.146 26 R CA 0.871 56.997 56.100 0.043 0.000 0.962 26 R CB -0.850 29.449 30.300 -0.001 0.000 0.863 26 R HN 0.325 nan 8.270 nan 0.000 0.442 27 D N 1.646 122.044 120.400 -0.002 0.000 2.451 27 D HA -0.078 4.559 4.640 -0.005 0.000 0.254 27 D C 0.844 177.144 176.300 0.000 0.000 1.204 27 D CA 0.363 54.344 54.000 -0.031 0.000 0.896 27 D CB 0.822 41.568 40.800 -0.091 0.000 1.136 27 D HN 0.245 nan 8.370 nan 0.000 0.499 28 K N 2.652 123.037 120.400 -0.026 0.000 2.362 28 K HA -0.101 4.216 4.320 -0.005 0.000 0.200 28 K C 0.333 176.911 176.600 -0.037 0.000 1.046 28 K CA 0.806 57.068 56.287 -0.042 0.000 0.952 28 K CB 0.322 32.786 32.500 -0.059 0.000 0.753 28 K HN 0.210 nan 8.250 nan 0.000 0.466 29 D N 1.312 121.697 120.400 -0.026 0.000 2.349 29 D HA -0.015 4.622 4.640 -0.005 0.000 0.215 29 D C -0.162 176.140 176.300 0.004 0.000 1.016 29 D CA 0.476 54.465 54.000 -0.018 0.000 0.870 29 D CB 0.200 40.987 40.800 -0.021 0.000 0.917 29 D HN 0.126 nan 8.370 nan 0.000 0.524 30 T N 1.872 116.443 114.554 0.028 0.000 2.817 30 T HA 0.128 4.475 4.350 -0.005 0.000 0.295 30 T C 0.821 175.563 174.700 0.070 0.000 0.958 30 T CA -0.246 61.898 62.100 0.073 0.000 1.157 30 T CB 0.619 69.569 68.868 0.137 0.000 0.898 30 T HN 0.093 nan 8.240 nan 0.000 0.536 31 S N 3.345 119.081 115.700 0.059 0.000 2.572 31 S HA -0.010 4.457 4.470 -0.005 0.000 0.267 31 S C 1.639 176.282 174.600 0.071 0.000 1.361 31 S CA -0.423 57.804 58.200 0.044 0.000 1.009 31 S CB 0.323 63.546 63.200 0.039 0.000 0.888 31 S HN 0.674 nan 8.310 nan 0.000 0.553 32 T N 1.248 115.824 114.554 0.037 0.000 2.746 32 T HA -0.153 4.194 4.350 -0.005 0.000 0.267 32 T C 1.925 176.683 174.700 0.098 0.000 1.039 32 T CA 1.407 63.536 62.100 0.048 0.000 1.142 32 T CB -0.435 68.438 68.868 0.007 0.000 0.866 32 T HN 0.728 nan 8.240 nan 0.000 0.444 33 R N 1.056 121.599 120.500 0.071 0.000 2.115 33 R HA -0.196 4.141 4.340 -0.005 0.000 0.239 33 R C 2.215 178.561 176.300 0.076 0.000 1.133 33 R CA 2.319 58.458 56.100 0.065 0.000 0.935 33 R CB -0.964 29.364 30.300 0.045 0.000 0.853 33 R HN 0.322 nan 8.270 nan 0.000 0.433 34 T N 0.640 115.243 114.554 0.083 0.000 2.777 34 T HA -0.124 4.223 4.350 -0.005 0.000 0.266 34 T C 1.428 176.180 174.700 0.088 0.000 1.040 34 T CA 1.371 63.515 62.100 0.073 0.000 1.141 34 T CB -0.432 68.480 68.868 0.072 0.000 0.868 34 T HN 0.306 nan 8.240 nan 0.000 0.444 35 F N 2.397 122.341 119.950 -0.009 0.000 2.091 35 F HA -0.193 4.331 4.527 -0.005 0.000 0.299 35 F C 2.500 178.282 175.800 -0.029 0.000 1.103 35 F CA 1.465 59.452 58.000 -0.023 0.000 1.228 35 F CB -0.095 38.880 39.000 -0.041 0.000 0.984 35 F HN -0.044 nan 8.300 nan 0.000 0.477 36 R N -0.122 120.487 120.500 0.183 0.000 2.083 36 R HA -0.167 4.170 4.340 -0.005 0.000 0.237 36 R C 2.176 178.470 176.300 -0.010 0.000 1.137 36 R CA 1.526 57.676 56.100 0.084 0.000 0.951 36 R CB -0.623 29.740 30.300 0.104 0.000 0.851 36 R HN 0.288 nan 8.270 nan 0.000 0.434 37 E N 0.703 120.900 120.200 -0.006 0.000 2.051 37 E HA -0.148 4.200 4.350 -0.005 0.000 0.192 37 E C 2.010 178.568 176.600 -0.070 0.000 0.991 37 E CA 0.922 57.306 56.400 -0.027 0.000 0.799 37 E CB -0.131 29.561 29.700 -0.013 0.000 0.748 37 E HN 0.096 nan 8.360 nan 0.000 0.449 38 L N 1.067 122.225 121.223 -0.109 0.000 2.127 38 L HA -0.153 4.184 4.340 -0.005 0.000 0.211 38 L C 2.378 179.131 176.870 -0.196 0.000 1.089 38 L CA 1.126 55.873 54.840 -0.156 0.000 0.757 38 L CB -1.118 40.827 42.059 -0.192 0.000 0.899 38 L HN 0.192 nan 8.230 nan 0.000 0.434 39 L N -0.855 120.222 121.223 -0.242 0.000 1.994 39 L HA -0.272 4.065 4.340 -0.005 0.000 0.208 39 L C 2.793 179.599 176.870 -0.107 0.000 1.071 39 L CA 1.501 56.221 54.840 -0.199 0.000 0.745 39 L CB -0.209 41.748 42.059 -0.171 0.000 0.892 39 L HN 0.268 nan 8.230 nan 0.000 0.431 40 R N -0.106 120.349 120.500 -0.076 0.000 2.080 40 R HA -0.219 4.118 4.340 -0.005 0.000 0.236 40 R C 2.126 178.392 176.300 -0.057 0.000 1.137 40 R CA 2.022 58.093 56.100 -0.049 0.000 0.943 40 R CB -0.111 30.171 30.300 -0.030 0.000 0.846 40 R HN 0.445 nan 8.270 nan 0.000 0.431 41 E N 0.143 120.303 120.200 -0.066 0.000 2.038 41 E HA -0.226 4.121 4.350 -0.005 0.000 0.195 41 E C 2.078 178.635 176.600 -0.071 0.000 1.000 41 E CA 1.681 58.039 56.400 -0.068 0.000 0.803 41 E CB -0.158 29.499 29.700 -0.071 0.000 0.750 41 E HN 0.388 nan 8.360 nan 0.000 0.448 42 I N 1.278 121.803 120.570 -0.076 0.000 2.208 42 I HA -0.275 3.892 4.170 -0.005 0.000 0.245 42 I C 2.940 179.025 176.117 -0.053 0.000 1.097 42 I CA 1.754 63.016 61.300 -0.064 0.000 1.363 42 I CB -0.910 37.050 38.000 -0.067 0.000 1.051 42 I HN 0.318 nan 8.210 nan 0.000 0.413 43 T N 0.085 114.606 114.554 -0.055 0.000 2.821 43 T HA -0.148 4.199 4.350 -0.005 0.000 0.267 43 T C 2.040 176.711 174.700 -0.048 0.000 1.046 43 T CA 0.589 62.660 62.100 -0.048 0.000 1.139 43 T CB -0.466 68.373 68.868 -0.050 0.000 0.871 43 T HN 0.185 nan 8.240 nan 0.000 0.454 44 L N 1.482 122.676 121.223 -0.048 0.000 1.990 44 L HA -0.030 4.307 4.340 -0.005 0.000 0.213 44 L C 2.391 179.242 176.870 -0.032 0.000 1.072 44 L CA 1.906 56.722 54.840 -0.041 0.000 0.755 44 L CB -1.468 40.561 42.059 -0.050 0.000 0.889 44 L HN 0.418 nan 8.230 nan 0.000 0.432 45 L N -1.147 120.040 121.223 -0.059 0.000 2.017 45 L HA -0.267 4.070 4.340 -0.005 0.000 0.208 45 L C 2.790 179.651 176.870 -0.014 0.000 1.073 45 L CA 1.563 56.361 54.840 -0.070 0.000 0.745 45 L CB -0.529 41.454 42.059 -0.127 0.000 0.894 45 L HN 0.275 nan 8.230 nan 0.000 0.432 46 M N -0.190 119.395 119.600 -0.026 0.000 2.108 46 M HA -0.167 4.310 4.480 -0.005 0.000 0.261 46 M C 2.361 178.615 176.300 -0.077 0.000 1.066 46 M CA 1.970 57.252 55.300 -0.031 0.000 1.107 46 M CB -0.981 31.605 32.600 -0.023 0.000 1.356 46 M HN 0.413 nan 8.290 nan 0.000 0.406 47 G N -0.780 107.980 108.800 -0.067 0.000 2.469 47 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.219 47 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.219 47 G C 1.339 176.195 174.900 -0.074 0.000 1.150 47 G CA 0.972 46.017 45.100 -0.092 0.000 0.763 47 G HN 0.499 nan 8.290 nan 0.000 0.561 48 Y N 1.403 121.626 120.300 -0.128 0.000 2.181 48 Y HA -0.111 4.437 4.550 -0.003 0.000 0.288 48 Y C 2.851 178.681 175.900 -0.116 0.000 1.146 48 Y CA 2.064 60.096 58.100 -0.114 0.000 1.164 48 Y CB 0.107 38.503 38.460 -0.106 0.000 0.982 48 Y HN 0.183 nan 8.280 nan 0.000 0.515 49 E N 0.338 120.541 120.200 0.005 0.000 2.110 49 E HA -0.226 4.121 4.350 -0.005 0.000 0.193 49 E C 2.194 178.670 176.600 -0.208 0.000 0.988 49 E CA 1.530 57.888 56.400 -0.070 0.000 0.804 49 E CB -0.447 29.252 29.700 -0.002 0.000 0.745 49 E HN 0.682 nan 8.360 nan 0.000 0.458 50 I N 1.356 121.750 120.570 -0.293 0.000 3.564 50 I HA -0.061 4.106 4.170 -0.005 0.000 0.294 50 I C 0.827 176.758 176.117 -0.309 0.000 1.289 50 I CA 1.064 62.106 61.300 -0.430 0.000 1.325 50 I CB 0.068 37.581 38.000 -0.811 0.000 1.039 50 I HN -0.049 nan 8.210 nan 0.000 0.474 51 T N -3.504 110.882 114.554 -0.281 0.000 3.129 51 T HA 0.290 4.637 4.350 -0.005 0.000 0.267 51 T C 1.489 176.032 174.700 -0.262 0.000 1.018 51 T CA -0.455 61.498 62.100 -0.245 0.000 0.903 51 T CB -0.126 68.609 68.868 -0.221 0.000 1.067 51 T HN 0.297 nan 8.240 nan 0.000 0.549 52 R N 1.856 122.189 120.500 -0.278 0.000 2.127 52 R HA 0.015 4.352 4.340 -0.005 0.000 0.238 52 R C 1.054 177.257 176.300 -0.162 0.000 1.134 52 R CA 1.148 57.101 56.100 -0.245 0.000 0.975 52 R CB -0.197 29.990 30.300 -0.188 0.000 0.865 52 R HN 0.351 nan 8.270 nan 0.000 0.447 53 N N 0.529 119.148 118.700 -0.135 0.000 2.251 53 N HA 0.097 4.834 4.740 -0.005 0.000 0.217 53 N C -0.260 175.199 175.510 -0.086 0.000 1.124 53 N CA 0.050 53.043 53.050 -0.094 0.000 0.843 53 N CB 0.484 38.927 38.487 -0.075 0.000 1.024 53 N HN 0.130 nan 8.380 nan 0.000 0.501 54 L N 2.351 123.512 121.223 -0.103 0.000 2.513 54 L HA 0.127 4.464 4.340 -0.005 0.000 0.272 54 L C -1.693 175.137 176.870 -0.067 0.000 1.187 54 L CA -1.132 53.656 54.840 -0.087 0.000 0.895 54 L CB -0.088 41.912 42.059 -0.098 0.000 1.147 54 L HN -0.193 nan 8.230 nan 0.000 0.483 55 P HA 0.071 nan 4.420 nan 0.000 0.265 55 P C -0.846 176.429 177.300 -0.042 0.000 1.193 55 P CA 0.026 63.101 63.100 -0.043 0.000 0.765 55 P CB 0.339 32.016 31.700 -0.038 0.000 0.823 56 I N -0.271 120.278 120.570 -0.036 0.000 2.406 56 I HA 0.617 4.784 4.170 -0.005 0.000 0.290 56 I C 0.280 176.382 176.117 -0.025 0.000 0.999 56 I CA -0.436 60.845 61.300 -0.032 0.000 1.124 56 I CB 1.830 39.811 38.000 -0.032 0.000 1.289 56 I HN 0.250 nan 8.210 nan 0.000 0.441 57 T N 1.214 115.754 114.554 -0.024 0.000 2.844 57 T HA 0.808 5.155 4.350 -0.005 0.000 0.274 57 T C 0.125 174.814 174.700 -0.018 0.000 0.991 57 T CA -0.388 61.700 62.100 -0.019 0.000 0.983 57 T CB 1.445 70.302 68.868 -0.019 0.000 1.310 57 T HN 0.784 nan 8.240 nan 0.000 0.596 58 T N -1.053 113.492 114.554 -0.015 0.000 2.812 58 T HA 0.583 4.930 4.350 -0.005 0.000 0.282 58 T C -0.684 174.008 174.700 -0.012 0.000 0.990 58 T CA -0.997 61.095 62.100 -0.013 0.000 0.960 58 T CB 1.267 70.128 68.868 -0.011 0.000 0.948 58 T HN 0.588 nan 8.240 nan 0.000 0.438 59 K N 1.922 122.315 120.400 -0.012 0.000 2.087 59 K HA 0.436 4.753 4.320 -0.005 0.000 0.255 59 K C 0.297 176.891 176.600 -0.009 0.000 0.988 59 K CA -1.073 55.207 56.287 -0.011 0.000 0.915 59 K CB 0.907 33.400 32.500 -0.012 0.000 1.043 59 K HN 0.415 nan 8.250 nan 0.000 0.457 60 R N 1.330 121.825 120.500 -0.008 0.000 2.438 60 R HA 0.301 4.638 4.340 -0.005 0.000 0.287 60 R C -0.671 175.624 176.300 -0.007 0.000 1.077 60 R CA -0.245 55.850 56.100 -0.007 0.000 1.034 60 R CB 0.805 31.101 30.300 -0.006 0.000 0.993 60 R HN 0.275 nan 8.270 nan 0.000 0.459 61 V N 3.323 123.233 119.914 -0.007 0.000 2.851 61 V HA 0.168 4.285 4.120 -0.005 0.000 0.307 61 V C -0.557 175.534 176.094 -0.006 0.000 1.129 61 V CA -0.915 61.381 62.300 -0.006 0.000 0.932 61 V CB 2.537 34.356 31.823 -0.007 0.000 1.024 61 V HN 0.770 nan 8.190 nan 0.000 0.426 62 E N 2.041 122.238 120.200 -0.005 0.000 2.134 62 E HA 0.531 4.878 4.350 -0.005 0.000 0.278 62 E C -0.148 176.450 176.600 -0.005 0.000 0.959 62 E CA -0.505 55.892 56.400 -0.005 0.000 0.783 62 E CB 1.829 31.527 29.700 -0.004 0.000 1.095 62 E HN 0.682 nan 8.360 nan 0.000 0.399 63 T N 0.091 114.643 114.554 -0.004 0.000 2.788 63 T HA 0.166 4.513 4.350 -0.005 0.000 0.287 63 T C -1.527 173.171 174.700 -0.004 0.000 1.007 63 T CA -1.516 60.582 62.100 -0.004 0.000 1.005 63 T CB 0.750 69.615 68.868 -0.004 0.000 1.012 63 T HN 0.196 nan 8.240 nan 0.000 0.530 64 P HA 0.003 nan 4.420 nan 0.000 0.224 64 P C 0.819 178.117 177.300 -0.003 0.000 1.142 64 P CA 0.815 63.912 63.100 -0.003 0.000 0.778 64 P CB -0.058 31.640 31.700 -0.004 0.000 0.764 65 L N -3.153 118.068 121.223 -0.003 0.000 2.433 65 L HA 0.208 4.545 4.340 -0.005 0.000 0.200 65 L C 0.893 177.761 176.870 -0.003 0.000 1.059 65 L CA 0.454 55.292 54.840 -0.003 0.000 0.835 65 L CB 0.030 42.087 42.059 -0.003 0.000 1.076 65 L HN -0.215 nan 8.230 nan 0.000 0.481 66 V N -1.177 118.735 119.914 -0.003 0.000 3.216 66 V HA 0.345 4.462 4.120 -0.005 0.000 0.302 66 V C -1.563 174.528 176.094 -0.004 0.000 1.286 66 V CA -0.782 61.516 62.300 -0.003 0.000 1.048 66 V CB 2.488 34.309 31.823 -0.003 0.000 1.081 66 V HN 0.154 nan 8.190 nan 0.000 0.442 67 E N 2.965 123.162 120.200 -0.004 0.000 2.216 67 E HA 0.707 5.054 4.350 -0.005 0.000 0.279 67 E C -0.943 175.655 176.600 -0.004 0.000 0.997 67 E CA -0.447 55.950 56.400 -0.004 0.000 0.817 67 E CB 1.445 31.143 29.700 -0.004 0.000 1.096 67 E HN 0.613 nan 8.360 nan 0.000 0.393 68 I N -0.450 120.117 120.570 -0.005 0.000 3.191 68 I HA 0.492 4.659 4.170 -0.005 0.000 0.313 68 I C -1.187 174.926 176.117 -0.006 0.000 1.193 68 I CA -1.182 60.114 61.300 -0.005 0.000 0.968 68 I CB 2.199 40.196 38.000 -0.005 0.000 1.262 68 I HN 0.166 nan 8.210 nan 0.000 0.456 69 D N 2.990 123.386 120.400 -0.006 0.000 2.467 69 D HA 0.635 5.272 4.640 -0.005 0.000 0.220 69 D C -0.383 175.912 176.300 -0.008 0.000 1.103 69 D CA 0.218 54.214 54.000 -0.007 0.000 0.886 69 D CB 1.502 42.298 40.800 -0.007 0.000 1.025 69 D HN 0.807 nan 8.370 nan 0.000 0.514 70 A N 3.427 126.241 122.820 -0.008 0.000 2.324 70 A HA 0.658 4.975 4.320 -0.005 0.000 0.330 70 A C -2.399 175.178 177.584 -0.011 0.000 1.165 70 A CA -1.573 50.458 52.037 -0.009 0.000 0.813 70 A CB 0.813 19.808 19.000 -0.008 0.000 1.197 70 A HN 0.264 nan 8.150 nan 0.000 0.484 71 P HA 0.277 nan 4.420 nan 0.000 0.267 71 P C -0.216 177.074 177.300 -0.017 0.000 1.209 71 P CA 0.332 63.423 63.100 -0.015 0.000 0.763 71 P CB 0.711 32.403 31.700 -0.015 0.000 0.816 72 V N 1.865 121.767 119.914 -0.019 0.000 3.156 72 V HA 0.633 4.750 4.120 -0.005 0.000 0.311 72 V C -0.229 175.848 176.094 -0.028 0.000 1.208 72 V CA -1.246 61.040 62.300 -0.022 0.000 1.063 72 V CB 1.937 33.748 31.823 -0.020 0.000 1.098 72 V HN 0.279 nan 8.190 nan 0.000 0.452 73 I N 0.575 121.126 120.570 -0.032 0.000 2.750 73 I HA 0.720 4.887 4.170 -0.005 0.000 0.308 73 I C 0.513 176.606 176.117 -0.039 0.000 1.016 73 I CA -0.922 60.354 61.300 -0.040 0.000 1.098 73 I CB 2.110 40.082 38.000 -0.047 0.000 1.279 73 I HN 0.912 nan 8.210 nan 0.000 0.454 74 A N 3.692 126.486 122.820 -0.044 0.000 3.004 74 A HA 0.396 4.713 4.320 -0.005 0.000 0.286 74 A C 1.187 178.737 177.584 -0.056 0.000 1.632 74 A CA 0.023 52.032 52.037 -0.046 0.000 1.339 74 A CB -0.787 18.186 19.000 -0.044 0.000 1.136 74 A HN 1.016 nan 8.150 nan 0.000 0.577 75 G N 0.925 109.693 108.800 -0.053 0.000 2.408 75 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.217 75 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.217 75 G C 1.482 176.340 174.900 -0.069 0.000 1.150 75 G CA 0.670 45.733 45.100 -0.061 0.000 0.776 75 G HN 0.648 nan 8.290 nan 0.000 0.542 76 K N 0.689 121.052 120.400 -0.061 0.000 2.211 76 K HA -0.092 4.225 4.320 -0.005 0.000 0.204 76 K C 1.742 178.286 176.600 -0.092 0.000 1.047 76 K CA 0.908 57.155 56.287 -0.067 0.000 0.935 76 K CB -0.113 32.357 32.500 -0.050 0.000 0.728 76 K HN 0.313 nan 8.250 nan 0.000 0.452 77 K N 0.803 121.146 120.400 -0.095 0.000 2.591 77 K HA 0.042 4.359 4.320 -0.005 0.000 0.197 77 K C -0.350 176.149 176.600 -0.169 0.000 1.026 77 K CA 0.202 56.418 56.287 -0.118 0.000 1.127 77 K CB -0.007 32.440 32.500 -0.088 0.000 0.871 77 K HN -0.071 nan 8.250 nan 0.000 0.507 78 L N 0.411 121.527 121.223 -0.179 0.000 2.386 78 L HA 0.420 4.757 4.340 -0.005 0.000 0.271 78 L C -1.019 175.704 176.870 -0.245 0.000 0.993 78 L CA -0.633 54.081 54.840 -0.211 0.000 0.819 78 L CB 2.032 44.005 42.059 -0.144 0.000 1.294 78 L HN -0.037 nan 8.230 nan 0.000 0.414 79 A N 4.509 127.127 122.820 -0.337 0.000 2.311 79 A HA 0.769 5.086 4.320 -0.005 0.000 0.306 79 A C -0.949 176.562 177.584 -0.122 0.000 1.189 79 A CA -0.459 51.419 52.037 -0.266 0.000 0.791 79 A CB 0.461 19.184 19.000 -0.461 0.000 1.172 79 A HN 0.425 nan 8.150 nan 0.000 0.481 80 I N 3.244 123.759 120.570 -0.092 0.000 2.325 80 I HA 0.298 4.465 4.170 -0.005 0.000 0.291 80 I C -0.201 175.861 176.117 -0.092 0.000 1.019 80 I CA -0.704 60.547 61.300 -0.082 0.000 1.302 80 I CB 1.001 38.947 38.000 -0.090 0.000 1.401 80 I HN 0.286 nan 8.210 nan 0.000 0.485 81 V N 8.603 128.471 119.914 -0.077 0.000 2.327 81 V HA 0.268 4.385 4.120 -0.005 0.000 0.272 81 V C -2.233 173.786 176.094 -0.126 0.000 1.019 81 V CA -1.581 60.658 62.300 -0.102 0.000 0.814 81 V CB 1.214 33.036 31.823 -0.000 0.000 1.040 81 V HN 0.567 nan 8.190 nan 0.000 0.440 82 P HA 0.085 nan 4.420 nan 0.000 0.268 82 P C -0.199 177.103 177.300 0.004 0.000 1.204 82 P CA 0.266 63.333 63.100 -0.055 0.000 0.768 82 P CB 1.264 32.974 31.700 0.015 0.000 0.842 83 V N 5.274 125.199 119.914 0.019 0.000 2.408 83 V HA 0.096 4.213 4.120 -0.005 0.000 0.267 83 V C 0.998 177.181 176.094 0.148 0.000 1.047 83 V CA -0.375 61.977 62.300 0.086 0.000 0.937 83 V CB 0.138 32.039 31.823 0.130 0.000 0.999 83 V HN 0.367 nan 8.190 nan 0.000 0.472 84 L N 5.416 126.740 121.223 0.168 0.000 2.439 84 L HA 0.331 4.668 4.340 -0.005 0.000 0.269 84 L C 1.506 178.558 176.870 0.302 0.000 1.179 84 L CA -0.057 54.926 54.840 0.239 0.000 0.828 84 L CB 0.373 42.587 42.059 0.259 0.000 1.106 84 L HN 0.616 nan 8.230 nan 0.000 0.467 85 R N 1.514 122.206 120.500 0.320 0.000 2.156 85 R HA 0.064 4.401 4.340 -0.005 0.000 0.207 85 R C 2.010 178.539 176.300 0.381 0.000 1.040 85 R CA 0.882 57.159 56.100 0.295 0.000 1.013 85 R CB -0.084 30.334 30.300 0.198 0.000 0.931 85 R HN 0.835 nan 8.270 nan 0.000 0.465 86 A N 0.821 123.870 122.820 0.382 0.000 2.067 86 A HA -0.028 4.289 4.320 -0.005 0.000 0.219 86 A C 2.175 179.878 177.584 0.198 0.000 1.158 86 A CA 1.444 53.664 52.037 0.305 0.000 0.661 86 A CB -0.742 18.376 19.000 0.197 0.000 0.801 86 A HN 0.422 nan 8.150 nan 0.000 0.452 87 G N -0.643 108.261 108.800 0.173 0.000 2.509 87 G HA2 0.004 3.961 3.960 -0.005 0.000 0.218 87 G HA3 0.004 3.961 3.960 -0.005 0.000 0.218 87 G C 1.342 176.296 174.900 0.090 0.000 1.124 87 G CA 0.962 46.120 45.100 0.095 0.000 0.776 87 G HN 0.292 nan 8.290 nan 0.000 0.547 88 V N 1.650 121.656 119.914 0.152 0.000 2.332 88 V HA -0.136 3.981 4.120 -0.005 0.000 0.248 88 V C 3.149 179.307 176.094 0.106 0.000 1.055 88 V CA 2.005 64.392 62.300 0.146 0.000 1.038 88 V CB -1.062 30.876 31.823 0.191 0.000 0.651 88 V HN 0.415 nan 8.190 nan 0.000 0.450 89 G N -0.566 108.300 108.800 0.110 0.000 2.469 89 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.219 89 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.219 89 G C 1.587 176.500 174.900 0.022 0.000 1.150 89 G CA 1.418 46.556 45.100 0.064 0.000 0.763 89 G HN 0.457 nan 8.290 nan 0.000 0.561 90 M N 0.245 119.851 119.600 0.010 0.000 2.098 90 M HA -0.005 4.472 4.480 -0.005 0.000 0.262 90 M C 2.838 179.121 176.300 -0.028 0.000 1.072 90 M CA 1.238 56.526 55.300 -0.021 0.000 1.133 90 M CB -0.515 32.064 32.600 -0.035 0.000 1.344 90 M HN 0.297 nan 8.290 nan 0.000 0.414 91 S N 0.842 116.528 115.700 -0.024 0.000 2.408 91 S HA -0.251 4.216 4.470 -0.005 0.000 0.241 91 S C 1.403 175.994 174.600 -0.016 0.000 1.080 91 S CA 2.200 60.383 58.200 -0.028 0.000 1.109 91 S CB -0.504 62.690 63.200 -0.010 0.000 0.966 91 S HN 0.412 nan 8.310 nan 0.000 0.449 92 D N 0.129 120.531 120.400 0.004 0.000 2.144 92 D HA -0.018 4.619 4.640 -0.005 0.000 0.199 92 D C 2.117 178.411 176.300 -0.009 0.000 0.984 92 D CA 1.287 55.291 54.000 0.007 0.000 0.834 92 D CB -1.052 39.760 40.800 0.021 0.000 0.955 92 D HN 0.558 nan 8.370 nan 0.000 0.465 93 G N 0.789 109.577 108.800 -0.019 0.000 2.404 93 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.215 93 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.215 93 G C 1.807 176.687 174.900 -0.032 0.000 1.174 93 G CA 0.100 45.183 45.100 -0.029 0.000 0.780 93 G HN 0.231 nan 8.290 nan 0.000 0.537 94 L N -0.254 120.946 121.223 -0.039 0.000 2.131 94 L HA -0.036 4.301 4.340 -0.005 0.000 0.210 94 L C 2.690 179.535 176.870 -0.040 0.000 1.092 94 L CA 0.215 55.027 54.840 -0.046 0.000 0.759 94 L CB -0.268 41.754 42.059 -0.061 0.000 0.903 94 L HN 0.139 nan 8.230 nan 0.000 0.435 95 L N -0.334 120.869 121.223 -0.033 0.000 2.156 95 L HA -0.133 4.204 4.340 -0.005 0.000 0.208 95 L C 2.454 179.311 176.870 -0.021 0.000 1.095 95 L CA 1.537 56.361 54.840 -0.027 0.000 0.770 95 L CB -0.777 41.271 42.059 -0.018 0.000 0.914 95 L HN 0.256 nan 8.230 nan 0.000 0.439 96 E N -0.943 119.246 120.200 -0.019 0.000 2.051 96 E HA -0.260 4.087 4.350 -0.005 0.000 0.192 96 E C 2.104 178.693 176.600 -0.018 0.000 0.991 96 E CA 1.074 57.464 56.400 -0.017 0.000 0.799 96 E CB -0.192 29.497 29.700 -0.019 0.000 0.748 96 E HN 0.225 nan 8.360 nan 0.000 0.449 97 L N 0.772 121.984 121.223 -0.019 0.000 1.994 97 L HA -0.097 4.240 4.340 -0.005 0.000 0.208 97 L C 0.931 177.790 176.870 -0.018 0.000 1.071 97 L CA 1.720 56.553 54.840 -0.012 0.000 0.745 97 L CB 0.044 42.098 42.059 -0.008 0.000 0.892 97 L HN -0.004 nan 8.230 nan 0.000 0.431 98 I N -0.325 120.227 120.570 -0.030 0.000 2.555 98 I HA 0.211 4.378 4.170 -0.005 0.000 0.275 98 I C -1.769 174.327 176.117 -0.035 0.000 1.082 98 I CA -1.270 60.008 61.300 -0.037 0.000 1.167 98 I CB 1.077 39.045 38.000 -0.053 0.000 1.312 98 I HN -0.007 nan 8.210 nan 0.000 0.493 99 P HA -0.156 nan 4.420 nan 0.000 0.218 99 P C 1.498 178.783 177.300 -0.025 0.000 1.149 99 P CA 1.133 64.220 63.100 -0.022 0.000 0.817 99 P CB 0.178 31.867 31.700 -0.017 0.000 0.785 100 S N -1.756 113.926 115.700 -0.030 0.000 2.603 100 S HA 0.266 4.734 4.470 -0.005 0.000 0.220 100 S C 0.989 175.564 174.600 -0.041 0.000 0.967 100 S CA -0.180 58.002 58.200 -0.031 0.000 0.920 100 S CB -0.928 62.253 63.200 -0.031 0.000 0.773 100 S HN 0.089 nan 8.310 nan 0.000 0.529 101 A N 2.199 124.990 122.820 -0.049 0.000 2.332 101 A HA 0.530 4.847 4.320 -0.005 0.000 0.258 101 A C 0.509 178.057 177.584 -0.060 0.000 1.087 101 A CA -0.779 51.219 52.037 -0.066 0.000 0.802 101 A CB 0.335 19.288 19.000 -0.079 0.000 1.042 101 A HN 0.527 nan 8.150 nan 0.000 0.489 102 R N 0.337 120.792 120.500 -0.075 0.000 2.490 102 R HA 0.387 4.724 4.340 -0.005 0.000 0.280 102 R C -0.958 175.306 176.300 -0.060 0.000 1.077 102 R CA -0.338 55.727 56.100 -0.057 0.000 1.065 102 R CB 0.613 30.876 30.300 -0.063 0.000 1.003 102 R HN 0.416 nan 8.270 nan 0.000 0.470 103 V N 1.582 121.472 119.914 -0.040 0.000 2.435 103 V HA 0.563 4.680 4.120 -0.005 0.000 0.290 103 V C 0.707 176.752 176.094 -0.082 0.000 1.030 103 V CA -0.649 61.601 62.300 -0.083 0.000 0.881 103 V CB 1.622 33.405 31.823 -0.068 0.000 0.983 103 V HN 0.974 nan 8.190 nan 0.000 0.445 104 G N 2.258 110.962 108.800 -0.160 0.000 2.714 104 G HA2 0.775 4.732 3.960 -0.005 0.000 0.292 104 G HA3 0.775 4.732 3.960 -0.005 0.000 0.292 104 G C -1.699 172.973 174.900 -0.381 0.000 1.308 104 G CA -0.631 44.409 45.100 -0.100 0.000 0.964 104 G HN 0.735 nan 8.290 nan 0.000 0.484 105 H N -1.373 117.717 119.070 0.035 0.000 2.865 105 H HA 0.537 5.088 4.556 -0.007 0.000 0.362 105 H C -0.838 174.483 175.328 -0.012 0.000 1.114 105 H CA -0.389 55.669 56.048 0.018 0.000 1.208 105 H CB 2.341 32.117 29.762 0.025 0.000 1.727 105 H HN 0.327 nan 8.280 nan 0.000 0.534 106 I N 2.177 122.790 120.570 0.072 0.000 2.439 106 I HA 0.391 4.559 4.170 -0.005 0.000 0.283 106 I C 0.169 176.233 176.117 -0.089 0.000 1.023 106 I CA -0.481 60.809 61.300 -0.017 0.000 1.100 106 I CB 1.825 39.819 38.000 -0.010 0.000 1.238 106 I HN 0.752 nan 8.210 nan 0.000 0.445 107 G N 5.501 114.113 108.800 -0.312 0.000 2.329 107 G HA2 0.580 4.537 3.960 -0.005 0.000 0.309 107 G HA3 0.580 4.537 3.960 -0.005 0.000 0.309 107 G C -0.735 173.559 174.900 -1.010 0.000 1.110 107 G CA -0.263 44.330 45.100 -0.844 0.000 0.923 107 G HN 0.367 nan 8.290 nan 0.000 0.430 108 V N 4.414 124.069 119.914 -0.432 0.000 2.818 108 V HA 0.042 4.159 4.120 -0.005 0.000 0.256 108 V C 0.405 176.628 176.094 0.215 0.000 0.925 108 V CA -0.765 61.488 62.300 -0.079 0.000 0.908 108 V CB 0.160 31.967 31.823 -0.026 0.000 1.052 108 V HN 0.914 nan 8.190 nan 0.000 0.498 109 Y N 3.816 124.404 120.300 0.479 0.000 2.352 109 Y HA 0.106 4.653 4.550 -0.006 0.000 0.292 109 Y C 1.812 177.845 175.900 0.222 0.000 1.136 109 Y CA 2.269 60.565 58.100 0.326 0.000 1.227 109 Y CB -0.065 38.554 38.460 0.265 0.000 0.991 109 Y HN 0.531 nan 8.280 nan 0.000 0.545 110 R N 0.079 120.366 120.500 -0.354 0.000 5.157 110 R HA 0.282 4.619 4.340 -0.005 0.000 0.038 110 R C 0.449 176.466 176.300 -0.471 0.000 0.793 110 R CA 1.047 56.572 56.100 -0.959 0.000 1.875 110 R CB -0.826 29.320 30.300 -0.257 0.000 1.170 110 R HN 0.093 nan 8.270 nan 0.000 0.436 111 A N 2.360 125.050 122.820 -0.216 0.000 2.849 111 A HA 0.065 4.382 4.320 -0.005 0.000 0.246 111 A C 0.429 178.008 177.584 -0.009 0.000 1.820 111 A CA 0.847 52.763 52.037 -0.202 0.000 1.512 111 A CB -1.088 17.794 19.000 -0.198 0.000 0.884 111 A HN 0.464 nan 8.150 nan 0.000 0.626 112 D N 0.650 121.013 120.400 -0.061 0.000 2.172 112 D HA -0.155 4.482 4.640 -0.005 0.000 0.196 112 D C 0.854 177.176 176.300 0.037 0.000 0.999 112 D CA 2.204 56.222 54.000 0.031 0.000 0.856 112 D CB 0.216 41.049 40.800 0.054 0.000 0.934 112 D HN 0.761 nan 8.370 nan 0.000 0.453 113 D N -3.065 117.344 120.400 0.016 0.000 2.690 113 D HA -0.035 4.602 4.640 -0.005 0.000 0.235 113 D C 1.902 178.146 176.300 -0.094 0.000 1.327 113 D CA -0.007 53.913 54.000 -0.132 0.000 1.264 113 D CB -0.145 40.584 40.800 -0.118 0.000 1.574 113 D HN 0.160 nan 8.370 nan 0.000 0.421 114 H N 2.014 121.026 119.070 -0.098 0.000 2.333 114 H HA 0.148 4.701 4.556 -0.005 0.000 0.302 114 H C 0.483 175.758 175.328 -0.089 0.000 1.075 114 H CA 0.918 56.910 56.048 -0.092 0.000 1.348 114 H CB 0.115 29.829 29.762 -0.079 0.000 1.393 114 H HN 0.207 nan 8.280 nan 0.000 0.509 115 R N -0.107 119.999 120.500 -0.657 0.000 2.781 115 R HA 0.475 4.812 4.340 -0.005 0.000 0.269 115 R C -3.274 172.448 176.300 -0.965 0.000 1.025 115 R CA -2.196 53.549 56.100 -0.591 0.000 0.914 115 R CB 1.313 31.383 30.300 -0.383 0.000 1.236 115 R HN -0.082 nan 8.270 nan 0.000 0.465 116 P HA 0.072 nan 4.420 nan 0.000 0.275 116 P C -0.447 176.635 177.300 -0.363 0.000 1.276 116 P CA -0.266 62.423 63.100 -0.684 0.000 0.782 116 P CB 0.928 32.419 31.700 -0.349 0.000 0.851 117 V N 4.521 124.254 119.914 -0.301 0.000 2.294 117 V HA 0.191 4.308 4.120 -0.005 0.000 0.272 117 V C 0.639 176.677 176.094 -0.092 0.000 1.027 117 V CA -0.558 61.641 62.300 -0.168 0.000 0.823 117 V CB 0.548 32.282 31.823 -0.147 0.000 1.030 117 V HN 0.415 nan 8.190 nan 0.000 0.457 118 E N 3.821 123.977 120.200 -0.073 0.000 2.070 118 E HA 0.136 4.483 4.350 -0.005 0.000 0.282 118 E C 0.217 176.823 176.600 0.009 0.000 1.104 118 E CA -0.163 56.190 56.400 -0.078 0.000 0.876 118 E CB 0.431 30.091 29.700 -0.067 0.000 1.055 118 E HN 0.875 nan 8.360 nan 0.000 0.401 119 Y N 2.758 123.074 120.300 0.027 0.000 2.420 119 Y HA 0.251 4.797 4.550 -0.006 0.000 0.292 119 Y C 0.303 176.231 175.900 0.047 0.000 1.119 119 Y CA -0.340 57.790 58.100 0.050 0.000 1.229 119 Y CB 0.435 38.952 38.460 0.095 0.000 1.026 119 Y HN 0.338 nan 8.280 nan 0.000 0.554 120 L N 0.959 122.114 121.223 -0.112 0.000 2.562 120 L HA 0.630 4.967 4.340 -0.005 0.000 0.266 120 L C -1.919 174.902 176.870 -0.082 0.000 0.949 120 L CA -0.783 54.041 54.840 -0.026 0.000 0.879 120 L CB 2.391 44.491 42.059 0.067 0.000 1.278 120 L HN -0.113 nan 8.230 nan 0.000 0.404 121 V N 5.035 124.936 119.914 -0.022 0.000 2.419 121 V HA 0.622 4.739 4.120 -0.005 0.000 0.287 121 V C -0.463 175.646 176.094 0.024 0.000 1.017 121 V CA -0.478 61.814 62.300 -0.013 0.000 0.844 121 V CB 1.565 33.369 31.823 -0.032 0.000 1.011 121 V HN 0.703 nan 8.190 nan 0.000 0.429 122 R N 4.299 124.836 120.500 0.062 0.000 2.476 122 R HA 0.817 5.154 4.340 -0.005 0.000 0.305 122 R C -1.540 174.820 176.300 0.100 0.000 0.965 122 R CA -0.176 55.976 56.100 0.087 0.000 0.867 122 R CB 1.439 31.809 30.300 0.118 0.000 1.176 122 R HN 0.689 nan 8.270 nan 0.000 0.447 123 L N 4.619 125.892 121.223 0.083 0.000 2.409 123 L HA 0.662 4.999 4.340 -0.005 0.000 0.262 123 L C -1.977 174.968 176.870 0.125 0.000 0.992 123 L CA -2.114 52.791 54.840 0.108 0.000 0.817 123 L CB 2.371 44.472 42.059 0.070 0.000 1.350 123 L HN 0.545 nan 8.230 nan 0.000 0.411 124 P HA 0.124 nan 4.420 nan 0.000 0.275 124 P C -0.940 176.454 177.300 0.158 0.000 1.266 124 P CA -0.544 62.629 63.100 0.122 0.000 0.793 124 P CB 0.457 32.199 31.700 0.071 0.000 1.074 125 D N -0.176 120.284 120.400 0.099 0.000 2.399 125 D HA 0.017 4.654 4.640 -0.005 0.000 0.241 125 D C 1.210 177.608 176.300 0.164 0.000 1.133 125 D CA 0.190 54.252 54.000 0.103 0.000 0.890 125 D CB 0.862 41.695 40.800 0.055 0.000 1.201 125 D HN 0.229 nan 8.370 nan 0.000 0.432 126 L N 1.676 123.011 121.223 0.188 0.000 2.162 126 L HA 0.005 4.342 4.340 -0.005 0.000 0.205 126 L C 0.747 177.723 176.870 0.177 0.000 1.086 126 L CA 0.182 55.195 54.840 0.289 0.000 0.778 126 L CB -0.301 41.872 42.059 0.190 0.000 0.928 126 L HN 0.224 nan 8.230 nan 0.000 0.446 127 E N 1.727 121.983 120.200 0.094 0.000 2.905 127 E HA -0.124 4.223 4.350 -0.005 0.000 0.240 127 E C -0.039 176.578 176.600 0.029 0.000 0.990 127 E CA 0.669 57.101 56.400 0.054 0.000 0.954 127 E CB -0.535 29.184 29.700 0.033 0.000 0.908 127 E HN 0.156 nan 8.360 nan 0.000 0.532 128 D N 1.621 122.039 120.400 0.031 0.000 2.705 128 D HA -0.234 4.403 4.640 -0.005 0.000 0.240 128 D C -0.911 175.366 176.300 -0.038 0.000 1.137 128 D CA 0.849 54.851 54.000 0.003 0.000 0.677 128 D CB -0.366 40.431 40.800 -0.006 0.000 1.049 128 D HN 0.348 nan 8.370 nan 0.000 0.427 129 R N 0.461 120.931 120.500 -0.049 0.000 2.574 129 R HA 0.680 5.017 4.340 -0.005 0.000 0.288 129 R C -0.876 175.276 176.300 -0.246 0.000 1.004 129 R CA -0.727 55.241 56.100 -0.220 0.000 0.895 129 R CB 1.034 31.102 30.300 -0.385 0.000 1.191 129 R HN 0.166 nan 8.270 nan 0.000 0.444 130 I N 4.974 125.379 120.570 -0.274 0.000 2.365 130 I HA 0.315 4.482 4.170 -0.005 0.000 0.291 130 I C -0.649 175.283 176.117 -0.309 0.000 1.004 130 I CA -0.365 60.843 61.300 -0.153 0.000 1.311 130 I CB 0.846 38.800 38.000 -0.076 0.000 1.401 130 I HN 0.489 nan 8.210 nan 0.000 0.491 131 F N 6.605 126.551 119.950 -0.007 0.000 2.427 131 F HA 0.510 5.034 4.527 -0.005 0.000 0.346 131 F C 0.169 175.960 175.800 -0.015 0.000 1.120 131 F CA -0.540 57.450 58.000 -0.017 0.000 1.033 131 F CB 1.209 40.202 39.000 -0.011 0.000 1.126 131 F HN 0.179 nan 8.300 nan 0.000 0.462 132 I N 5.417 126.047 120.570 0.100 0.000 2.405 132 I HA 0.234 4.401 4.170 -0.005 0.000 0.280 132 I C -0.955 175.134 176.117 -0.047 0.000 1.027 132 I CA -0.658 60.654 61.300 0.020 0.000 1.161 132 I CB 0.859 38.834 38.000 -0.041 0.000 1.300 132 I HN 0.317 nan 8.210 nan 0.000 0.463 133 L N 6.016 127.173 121.223 -0.110 0.000 2.395 133 L HA 0.369 4.706 4.340 -0.005 0.000 0.269 133 L C -0.287 176.224 176.870 -0.599 0.000 1.133 133 L CA 0.177 54.823 54.840 -0.323 0.000 0.812 133 L CB 1.111 42.969 42.059 -0.335 0.000 1.125 133 L HN 0.578 nan 8.230 nan 0.000 0.452 134 C N 1.523 120.509 119.300 -0.524 0.000 2.482 134 C HA 0.700 5.157 4.460 -0.005 0.000 0.317 134 C C -0.794 174.011 174.990 -0.309 0.000 1.197 134 C CA -0.824 57.950 59.018 -0.406 0.000 1.432 134 C CB 1.384 29.014 27.740 -0.183 0.000 2.062 134 C HN 0.760 nan 8.230 nan 0.000 0.471 135 D N 2.517 122.804 120.400 -0.187 0.000 2.878 135 D HA 0.231 4.868 4.640 -0.005 0.000 0.211 135 D C -2.098 174.272 176.300 0.117 0.000 1.271 135 D CA -0.789 53.250 54.000 0.066 0.000 0.845 135 D CB 2.848 43.818 40.800 0.283 0.000 1.679 135 D HN 0.093 nan 8.370 nan 0.000 0.536 136 P HA -0.062 nan 4.420 nan 0.000 0.215 136 P C 0.479 177.840 177.300 0.100 0.000 1.153 136 P CA 1.060 64.210 63.100 0.083 0.000 0.853 136 P CB 0.433 32.181 31.700 0.081 0.000 0.788 137 M N -0.937 118.738 119.600 0.124 0.000 2.311 137 M HA 0.247 4.724 4.480 -0.005 0.000 0.325 137 M C -1.042 175.302 176.300 0.073 0.000 1.061 137 M CA -0.489 54.869 55.300 0.097 0.000 0.957 137 M CB 2.349 35.017 32.600 0.113 0.000 1.646 137 M HN -0.435 nan 8.290 nan 0.000 0.434 138 V N 4.408 124.321 119.914 -0.002 0.000 2.235 138 V HA 0.501 4.618 4.120 -0.005 0.000 0.266 138 V C 0.579 176.624 176.094 -0.081 0.000 1.055 138 V CA -0.106 62.138 62.300 -0.094 0.000 0.844 138 V CB -0.120 31.556 31.823 -0.246 0.000 1.097 138 V HN 1.068 nan 8.190 nan 0.000 0.453 139 A N 3.866 126.668 122.820 -0.030 0.000 1.903 139 A HA 0.002 4.319 4.320 -0.005 0.000 0.217 139 A C 2.303 179.854 177.584 -0.054 0.000 1.387 139 A CA 1.623 53.650 52.037 -0.016 0.000 0.604 139 A CB -0.768 18.252 19.000 0.034 0.000 1.043 139 A HN 0.687 nan 8.150 nan 0.000 0.481 140 T N -3.867 110.664 114.554 -0.038 0.000 2.857 140 T HA 0.321 4.668 4.350 -0.005 0.000 0.266 140 T C 1.588 176.109 174.700 -0.299 0.000 1.048 140 T CA 1.739 63.791 62.100 -0.080 0.000 1.139 140 T CB -0.231 68.710 68.868 0.121 0.000 0.874 140 T HN 1.960 nan 8.240 nan 0.000 0.455 141 G N -0.224 108.424 108.800 -0.254 0.000 2.232 141 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.226 141 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.226 141 G C 0.697 175.392 174.900 -0.342 0.000 0.996 141 G CA 0.274 45.184 45.100 -0.318 0.000 0.626 141 G HN 0.510 nan 8.290 nan 0.000 0.509 142 Y N 1.784 121.988 120.300 -0.160 0.000 2.200 142 Y HA 0.073 4.619 4.550 -0.005 0.000 0.290 142 Y C 3.089 178.755 175.900 -0.391 0.000 1.137 142 Y CA 1.867 59.756 58.100 -0.352 0.000 1.163 142 Y CB -0.655 37.649 38.460 -0.259 0.000 0.988 142 Y HN 0.304 nan 8.280 nan 0.000 0.518 143 S N -0.079 115.632 115.700 0.019 0.000 2.365 143 S HA -0.278 4.189 4.470 -0.005 0.000 0.225 143 S C 2.347 176.991 174.600 0.072 0.000 1.039 143 S CA 1.340 59.594 58.200 0.089 0.000 1.033 143 S CB -0.725 62.556 63.200 0.134 0.000 0.887 143 S HN 0.526 nan 8.310 nan 0.000 0.447 144 A N 1.267 124.062 122.820 -0.042 0.000 1.898 144 A HA 0.185 4.502 4.320 -0.005 0.000 0.216 144 A C 2.348 179.951 177.584 0.032 0.000 1.181 144 A CA 1.653 53.570 52.037 -0.200 0.000 0.620 144 A CB -1.075 17.498 19.000 -0.712 0.000 0.819 144 A HN 0.519 nan 8.150 nan 0.000 0.442 145 A N -0.649 122.211 122.820 0.068 0.000 1.902 145 A HA -0.165 4.152 4.320 -0.005 0.000 0.217 145 A C 1.909 179.652 177.584 0.265 0.000 1.181 145 A CA 1.681 53.820 52.037 0.171 0.000 0.623 145 A CB -0.988 17.989 19.000 -0.038 0.000 0.818 145 A HN 0.763 nan 8.150 nan 0.000 0.443 146 H N -0.690 118.469 119.070 0.148 0.000 2.321 146 H HA -0.001 4.552 4.556 -0.005 0.000 0.300 146 H C 2.564 177.935 175.328 0.072 0.000 1.087 146 H CA 0.740 56.843 56.048 0.091 0.000 1.319 146 H CB -0.037 29.754 29.762 0.049 0.000 1.379 146 H HN 0.551 nan 8.280 nan 0.000 0.501 147 A N 0.971 123.928 122.820 0.229 0.000 1.917 147 A HA -0.202 4.115 4.320 -0.005 0.000 0.219 147 A C 2.318 179.977 177.584 0.125 0.000 1.182 147 A CA 1.720 53.870 52.037 0.188 0.000 0.633 147 A CB -0.702 18.490 19.000 0.319 0.000 0.819 147 A HN 0.349 nan 8.150 nan 0.000 0.448 148 I N -0.582 120.042 120.570 0.089 0.000 2.500 148 I HA -0.157 4.010 4.170 -0.005 0.000 0.252 148 I C 1.768 177.807 176.117 -0.130 0.000 1.142 148 I CA 0.997 62.228 61.300 -0.114 0.000 1.451 148 I CB -0.232 37.504 38.000 -0.439 0.000 1.093 148 I HN 0.218 nan 8.210 nan 0.000 0.430 149 D N 0.408 120.826 120.400 0.031 0.000 2.133 149 D HA -0.176 4.461 4.640 -0.005 0.000 0.195 149 D C 2.398 178.704 176.300 0.009 0.000 0.997 149 D CA 1.236 55.293 54.000 0.094 0.000 0.840 149 D CB -0.274 40.616 40.800 0.149 0.000 0.947 149 D HN 0.116 nan 8.370 nan 0.000 0.452 150 V N 0.800 120.710 119.914 -0.006 0.000 2.282 150 V HA -0.262 3.855 4.120 -0.005 0.000 0.249 150 V C 2.654 178.697 176.094 -0.086 0.000 1.057 150 V CA 1.422 63.695 62.300 -0.044 0.000 1.032 150 V CB -0.402 31.395 31.823 -0.043 0.000 0.645 150 V HN 0.177 nan 8.190 nan 0.000 0.447 151 L N -1.054 120.094 121.223 -0.125 0.000 2.072 151 L HA -0.120 4.217 4.340 -0.005 0.000 0.205 151 L C 2.543 179.323 176.870 -0.150 0.000 1.079 151 L CA 1.557 56.270 54.840 -0.212 0.000 0.752 151 L CB -0.457 41.414 42.059 -0.314 0.000 0.906 151 L HN 0.222 nan 8.230 nan 0.000 0.436 152 K N -0.301 120.042 120.400 -0.095 0.000 2.026 152 K HA -0.142 4.175 4.320 -0.005 0.000 0.208 152 K C 2.057 178.638 176.600 -0.033 0.000 1.048 152 K CA 1.198 57.456 56.287 -0.048 0.000 0.929 152 K CB -0.119 32.380 32.500 -0.002 0.000 0.713 152 K HN 0.211 nan 8.250 nan 0.000 0.439 153 R N 0.499 120.982 120.500 -0.029 0.000 2.357 153 R HA -0.021 4.316 4.340 -0.005 0.000 0.202 153 R C 1.315 177.595 176.300 -0.033 0.000 1.047 153 R CA 0.572 56.657 56.100 -0.024 0.000 1.034 153 R CB 0.086 30.374 30.300 -0.021 0.000 0.875 153 R HN 0.116 nan 8.270 nan 0.000 0.473 154 R N -1.090 119.379 120.500 -0.052 0.000 2.472 154 R HA 0.127 4.464 4.340 -0.005 0.000 0.279 154 R C 0.665 176.939 176.300 -0.043 0.000 0.953 154 R CA 0.462 56.531 56.100 -0.051 0.000 1.088 154 R CB 1.305 31.559 30.300 -0.075 0.000 1.197 154 R HN 0.304 nan 8.270 nan 0.000 0.536 155 G N 0.810 109.588 108.800 -0.037 0.000 2.184 155 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.206 155 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.206 155 G C 0.070 174.963 174.900 -0.011 0.000 0.995 155 G CA -0.012 45.078 45.100 -0.017 0.000 0.651 155 G HN 0.216 nan 8.290 nan 0.000 0.511 156 V N -0.303 119.589 119.914 -0.037 0.000 2.432 156 V HA 0.782 4.899 4.120 -0.005 0.000 0.275 156 V C -1.744 174.351 176.094 0.002 0.000 1.043 156 V CA -2.171 60.123 62.300 -0.011 0.000 0.925 156 V CB 1.165 32.959 31.823 -0.049 0.000 0.985 156 V HN 0.078 nan 8.190 nan 0.000 0.466 157 P HA 0.321 nan 4.420 nan 0.000 0.274 157 P C 1.196 178.521 177.300 0.042 0.000 1.237 157 P CA 0.248 63.368 63.100 0.034 0.000 0.793 157 P CB 1.051 32.776 31.700 0.041 0.000 0.977 158 G N 1.409 110.232 108.800 0.039 0.000 2.513 158 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.219 158 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.219 158 G C 1.203 176.147 174.900 0.074 0.000 1.160 158 G CA 0.852 45.982 45.100 0.049 0.000 0.767 158 G HN 0.468 nan 8.290 nan 0.000 0.571 159 E N 0.089 120.330 120.200 0.069 0.000 2.236 159 E HA -0.154 4.194 4.350 -0.005 0.000 0.205 159 E C 2.208 178.859 176.600 0.084 0.000 1.028 159 E CA 1.009 57.453 56.400 0.072 0.000 0.827 159 E CB -0.079 29.656 29.700 0.057 0.000 0.735 159 E HN 0.447 nan 8.360 nan 0.000 0.470 160 R N -0.439 120.121 120.500 0.099 0.000 2.613 160 R HA 0.313 4.650 4.340 -0.005 0.000 0.361 160 R C -0.360 176.047 176.300 0.180 0.000 1.072 160 R CA -0.081 56.094 56.100 0.125 0.000 1.089 160 R CB 0.561 30.942 30.300 0.135 0.000 1.343 160 R HN 0.071 nan 8.270 nan 0.000 0.571 161 L N 1.147 122.464 121.223 0.157 0.000 2.386 161 L HA 0.595 4.932 4.340 -0.005 0.000 0.271 161 L C -0.608 176.382 176.870 0.201 0.000 0.993 161 L CA -0.727 54.220 54.840 0.179 0.000 0.819 161 L CB 2.242 44.370 42.059 0.115 0.000 1.294 161 L HN -0.076 nan 8.230 nan 0.000 0.414 162 M N 2.627 122.362 119.600 0.225 0.000 2.501 162 M HA 0.468 4.945 4.480 -0.005 0.000 0.293 162 M C -1.467 175.009 176.300 0.293 0.000 1.192 162 M CA -0.322 55.149 55.300 0.285 0.000 0.886 162 M CB 3.238 36.005 32.600 0.278 0.000 1.710 162 M HN 0.303 nan 8.290 nan 0.000 0.457 163 F N 2.511 122.577 119.950 0.194 0.000 2.482 163 F HA 0.703 5.229 4.527 -0.002 0.000 0.331 163 F C -1.535 174.329 175.800 0.107 0.000 1.115 163 F CA -0.649 57.416 58.000 0.108 0.000 0.955 163 F CB 1.145 40.163 39.000 0.030 0.000 1.136 163 F HN 0.428 nan 8.300 nan 0.000 0.452 164 L N 5.389 126.567 121.223 -0.076 0.000 2.333 164 L HA 0.842 5.179 4.340 -0.005 0.000 0.280 164 L C -0.973 175.922 176.870 0.041 0.000 1.004 164 L CA -0.490 54.383 54.840 0.054 0.000 0.820 164 L CB 1.473 43.511 42.059 -0.034 0.000 1.247 164 L HN 0.804 nan 8.230 nan 0.000 0.416 165 A N 3.711 126.623 122.820 0.153 0.000 2.479 165 A HA 0.585 4.902 4.320 -0.005 0.000 0.296 165 A C 0.136 177.764 177.584 0.073 0.000 1.121 165 A CA -0.602 51.514 52.037 0.131 0.000 0.743 165 A CB 1.618 20.723 19.000 0.175 0.000 1.323 165 A HN 0.771 nan 8.150 nan 0.000 0.415 166 L N 0.024 121.276 121.223 0.049 0.000 2.034 166 L HA 0.095 4.432 4.340 -0.005 0.000 0.203 166 L C 0.011 176.898 176.870 0.028 0.000 1.074 166 L CA 1.222 56.078 54.840 0.026 0.000 0.748 166 L CB -0.129 41.931 42.059 0.003 0.000 0.905 166 L HN 0.447 nan 8.230 nan 0.000 0.439 167 V N -0.744 119.187 119.914 0.027 0.000 2.789 167 V HA 0.728 4.845 4.120 -0.005 0.000 0.311 167 V C -0.658 175.431 176.094 -0.008 0.000 1.073 167 V CA -0.680 61.628 62.300 0.013 0.000 0.921 167 V CB 1.785 33.620 31.823 0.019 0.000 1.009 167 V HN 0.188 nan 8.190 nan 0.000 0.426 168 A N 2.963 125.760 122.820 -0.038 0.000 2.414 168 A HA 0.967 5.284 4.320 -0.005 0.000 0.306 168 A C -0.285 177.254 177.584 -0.075 0.000 1.054 168 A CA -0.261 51.723 52.037 -0.087 0.000 0.724 168 A CB 1.729 20.630 19.000 -0.165 0.000 1.267 168 A HN 1.401 nan 8.150 nan 0.000 0.418 169 A N 2.631 125.403 122.820 -0.080 0.000 2.316 169 A HA 0.699 5.016 4.320 -0.005 0.000 0.284 169 A C -1.827 175.706 177.584 -0.085 0.000 1.115 169 A CA -1.616 50.391 52.037 -0.051 0.000 0.812 169 A CB 0.147 19.130 19.000 -0.029 0.000 1.064 169 A HN 0.499 nan 8.150 nan 0.000 0.489 170 P HA -0.190 nan 4.420 nan 0.000 0.216 170 P C 1.150 178.459 177.300 0.015 0.000 1.150 170 P CA 1.587 64.716 63.100 0.048 0.000 0.837 170 P CB 0.169 32.002 31.700 0.222 0.000 0.786 171 E N -0.477 119.731 120.200 0.014 0.000 2.106 171 E HA -0.097 4.250 4.350 -0.005 0.000 0.192 171 E C 2.281 178.819 176.600 -0.104 0.000 0.984 171 E CA 1.713 58.107 56.400 -0.009 0.000 0.806 171 E CB -1.685 28.020 29.700 0.009 0.000 0.750 171 E HN 0.230 nan 8.360 nan 0.000 0.458 172 G N 1.746 110.460 108.800 -0.144 0.000 2.402 172 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.216 172 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.216 172 G C 1.828 176.580 174.900 -0.248 0.000 1.162 172 G CA 1.071 46.045 45.100 -0.210 0.000 0.777 172 G HN 0.218 nan 8.290 nan 0.000 0.539 173 V N 0.432 120.137 119.914 -0.350 0.000 2.427 173 V HA -0.182 3.935 4.120 -0.005 0.000 0.248 173 V C 2.727 178.627 176.094 -0.325 0.000 1.051 173 V CA 2.094 64.092 62.300 -0.504 0.000 1.048 173 V CB -0.319 30.864 31.823 -1.066 0.000 0.666 173 V HN 0.382 nan 8.190 nan 0.000 0.456 174 Q N 0.384 120.067 119.800 -0.196 0.000 2.020 174 Q HA -0.164 4.173 4.340 -0.005 0.000 0.202 174 Q C 2.158 178.132 176.000 -0.044 0.000 0.982 174 Q CA 2.244 58.069 55.803 0.035 0.000 0.838 174 Q CB -0.712 28.097 28.738 0.117 0.000 0.899 174 Q HN 0.406 nan 8.270 nan 0.000 0.423 175 V N 0.542 120.378 119.914 -0.129 0.000 2.332 175 V HA -0.246 3.871 4.120 -0.005 0.000 0.248 175 V C 2.040 178.023 176.094 -0.185 0.000 1.055 175 V CA 2.039 64.205 62.300 -0.223 0.000 1.038 175 V CB -0.743 30.793 31.823 -0.477 0.000 0.651 175 V HN 0.454 nan 8.190 nan 0.000 0.450 176 F N 0.992 120.772 119.950 -0.283 0.000 2.069 176 F HA -0.274 4.251 4.527 -0.004 0.000 0.298 176 F C 2.686 178.403 175.800 -0.138 0.000 1.113 176 F CA 2.495 60.364 58.000 -0.219 0.000 1.214 176 F CB -0.423 38.418 39.000 -0.265 0.000 0.978 176 F HN 0.250 nan 8.300 nan 0.000 0.474 177 Q N -0.327 119.457 119.800 -0.027 0.000 2.230 177 Q HA -0.165 4.172 4.340 -0.005 0.000 0.202 177 Q C 1.499 177.427 176.000 -0.120 0.000 0.963 177 Q CA 1.551 57.319 55.803 -0.057 0.000 0.866 177 Q CB -0.391 28.406 28.738 0.097 0.000 0.931 177 Q HN 0.368 nan 8.270 nan 0.000 0.452 178 D N 1.121 121.446 120.400 -0.124 0.000 2.117 178 D HA -0.119 4.518 4.640 -0.005 0.000 0.197 178 D C 1.823 177.984 176.300 -0.230 0.000 0.987 178 D CA 1.602 55.523 54.000 -0.131 0.000 0.829 178 D CB -0.138 40.605 40.800 -0.095 0.000 0.961 178 D HN 0.447 nan 8.370 nan 0.000 0.460 179 A N 0.552 123.134 122.820 -0.395 0.000 1.873 179 A HA -0.113 4.204 4.320 -0.005 0.000 0.215 179 A C 0.746 177.842 177.584 -0.812 0.000 1.186 179 A CA 1.096 52.723 52.037 -0.683 0.000 0.616 179 A CB -0.236 18.165 19.000 -0.999 0.000 0.823 179 A HN 0.284 nan 8.150 nan 0.000 0.442 180 H N -1.135 117.721 119.070 -0.357 0.000 2.448 180 H HA 0.226 4.780 4.556 -0.004 0.000 0.237 180 H C -2.240 172.944 175.328 -0.240 0.000 1.391 180 H CA -1.659 54.183 56.048 -0.345 0.000 1.477 180 H CB 0.405 29.837 29.762 -0.551 0.000 1.520 180 H HN 0.357 nan 8.280 nan 0.000 0.502 181 P HA -0.089 nan 4.420 nan 0.000 0.225 181 P C 0.563 177.885 177.300 0.038 0.000 1.148 181 P CA 0.957 64.053 63.100 -0.007 0.000 0.779 181 P CB 0.632 32.327 31.700 -0.008 0.000 0.780 182 D N -0.757 119.671 120.400 0.046 0.000 2.402 182 D HA 0.115 4.752 4.640 -0.005 0.000 0.216 182 D C -0.030 176.330 176.300 0.099 0.000 1.128 182 D CA 0.031 54.074 54.000 0.071 0.000 0.833 182 D CB 0.871 41.705 40.800 0.058 0.000 0.971 182 D HN 0.014 nan 8.370 nan 0.000 0.503 183 V N 1.573 121.553 119.914 0.110 0.000 2.350 183 V HA 0.146 4.263 4.120 -0.005 0.000 0.276 183 V C 0.519 176.783 176.094 0.285 0.000 1.028 183 V CA -0.816 61.588 62.300 0.173 0.000 0.860 183 V CB 1.635 33.524 31.823 0.111 0.000 0.990 183 V HN -0.178 nan 8.190 nan 0.000 0.453 184 K N 4.035 124.582 120.400 0.246 0.000 2.412 184 K HA 0.260 4.577 4.320 -0.005 0.000 0.284 184 K C -0.585 176.108 176.600 0.155 0.000 1.046 184 K CA -0.142 56.260 56.287 0.191 0.000 0.999 184 K CB 0.514 33.086 32.500 0.119 0.000 0.941 184 K HN 0.449 nan 8.250 nan 0.000 0.474 185 L N 5.148 126.390 121.223 0.032 0.000 2.305 185 L HA 0.357 4.694 4.340 -0.005 0.000 0.284 185 L C -1.628 175.160 176.870 -0.136 0.000 1.013 185 L CA -0.346 54.458 54.840 -0.060 0.000 0.819 185 L CB 0.563 42.415 42.059 -0.344 0.000 1.227 185 L HN 0.431 nan 8.230 nan 0.000 0.417 186 Y N 4.020 124.406 120.300 0.143 0.000 2.352 186 Y HA 0.728 5.277 4.550 -0.003 0.000 0.339 186 Y C -0.120 175.828 175.900 0.080 0.000 0.992 186 Y CA -0.524 57.659 58.100 0.139 0.000 1.100 186 Y CB 2.098 40.615 38.460 0.096 0.000 1.192 186 Y HN 0.417 nan 8.280 nan 0.000 0.458 187 V N 1.814 121.862 119.914 0.223 0.000 3.007 187 V HA 0.604 4.721 4.120 -0.005 0.000 0.311 187 V C 0.231 176.397 176.094 0.120 0.000 1.120 187 V CA -0.412 61.961 62.300 0.120 0.000 0.980 187 V CB 2.182 34.028 31.823 0.038 0.000 1.033 187 V HN 0.900 nan 8.190 nan 0.000 0.429 188 A N 2.761 125.629 122.820 0.080 0.000 1.984 188 A HA 0.400 4.717 4.320 -0.005 0.000 0.214 188 A C 0.939 178.560 177.584 0.062 0.000 1.173 188 A CA 1.121 53.200 52.037 0.071 0.000 0.673 188 A CB 0.087 19.113 19.000 0.045 0.000 0.830 188 A HN 0.954 nan 8.150 nan 0.000 0.453 189 S N -1.330 114.398 115.700 0.046 0.000 2.543 189 S HA 0.506 4.973 4.470 -0.005 0.000 0.271 189 S C -1.610 173.004 174.600 0.023 0.000 1.148 189 S CA -0.577 57.646 58.200 0.038 0.000 0.914 189 S CB 1.204 64.422 63.200 0.031 0.000 1.096 189 S HN 0.526 nan 8.310 nan 0.000 0.471 190 L N 4.609 125.849 121.223 0.028 0.000 2.282 190 L HA 0.523 4.860 4.340 -0.005 0.000 0.287 190 L C -0.158 176.729 176.870 0.029 0.000 1.075 190 L CA 0.112 54.964 54.840 0.020 0.000 0.839 190 L CB 0.035 42.123 42.059 0.048 0.000 1.219 190 L HN 0.647 nan 8.230 nan 0.000 0.434 191 D N 1.060 121.467 120.400 0.012 0.000 2.356 191 D HA 0.149 4.786 4.640 -0.005 0.000 0.258 191 D C 1.176 177.493 176.300 0.029 0.000 1.279 191 D CA 0.695 54.700 54.000 0.009 0.000 1.016 191 D CB 0.861 41.650 40.800 -0.018 0.000 1.107 191 D HN 0.582 nan 8.370 nan 0.000 0.544 192 S N -1.454 114.261 115.700 0.024 0.000 2.468 192 S HA 0.009 4.476 4.470 -0.005 0.000 0.226 192 S C 0.635 175.354 174.600 0.197 0.000 1.051 192 S CA 0.475 58.751 58.200 0.127 0.000 0.943 192 S CB -0.081 63.254 63.200 0.224 0.000 0.810 192 S HN 0.694 nan 8.310 nan 0.000 0.509 193 H N -1.165 117.930 119.070 0.042 0.000 2.917 193 H HA 0.502 5.056 4.556 -0.004 0.000 0.299 193 H C -1.743 173.615 175.328 0.049 0.000 1.418 193 H CA -1.104 54.969 56.048 0.042 0.000 1.138 193 H CB 0.279 30.065 29.762 0.040 0.000 1.830 193 H HN 0.200 nan 8.280 nan 0.000 0.514 194 L N 1.810 123.119 121.223 0.144 0.000 2.343 194 L HA 0.227 4.564 4.340 -0.005 0.000 0.275 194 L C 0.478 177.464 176.870 0.192 0.000 1.056 194 L CA -0.708 54.190 54.840 0.096 0.000 0.804 194 L CB 1.270 43.376 42.059 0.077 0.000 1.203 194 L HN 0.684 nan 8.230 nan 0.000 0.440 195 D N 0.066 120.562 120.400 0.159 0.000 2.469 195 D HA 0.025 4.662 4.640 -0.005 0.000 0.278 195 D C 0.294 176.673 176.300 0.132 0.000 1.231 195 D CA -0.414 53.705 54.000 0.197 0.000 1.075 195 D CB 0.511 41.444 40.800 0.222 0.000 1.121 195 D HN 0.361 nan 8.370 nan 0.000 0.571 196 D N -1.448 119.021 120.400 0.115 0.000 2.219 196 D HA -0.113 4.524 4.640 -0.005 0.000 0.205 196 D C 1.215 177.401 176.300 -0.189 0.000 0.970 196 D CA 1.003 54.978 54.000 -0.042 0.000 0.851 196 D CB -0.144 40.602 40.800 -0.089 0.000 0.943 196 D HN 0.476 nan 8.370 nan 0.000 0.488 197 H N -0.214 118.867 119.070 0.018 0.000 2.517 197 H HA 0.412 4.965 4.556 -0.005 0.000 0.282 197 H C 0.904 176.087 175.328 -0.242 0.000 1.023 197 H CA 0.474 56.473 56.048 -0.082 0.000 1.169 197 H CB 0.626 30.372 29.762 -0.026 0.000 1.454 197 H HN -0.003 nan 8.280 nan 0.000 0.556 198 A N 0.335 123.127 122.820 -0.047 0.000 2.905 198 A HA -0.268 4.049 4.320 -0.005 0.000 0.260 198 A C -0.586 176.948 177.584 -0.084 0.000 1.398 198 A CA 0.511 52.512 52.037 -0.061 0.000 0.840 198 A CB -2.763 16.198 19.000 -0.065 0.000 1.059 198 A HN 0.365 nan 8.150 nan 0.000 0.647 199 Y N -0.725 119.624 120.300 0.082 0.000 2.301 199 Y HA 0.580 5.127 4.550 -0.005 0.000 0.325 199 Y C 1.169 177.069 175.900 0.000 0.000 1.203 199 Y CA -0.585 57.542 58.100 0.044 0.000 1.255 199 Y CB 0.526 39.011 38.460 0.042 0.000 1.232 199 Y HN 0.340 nan 8.280 nan 0.000 0.501 200 I N 3.285 123.962 120.570 0.179 0.000 2.556 200 I HA 0.145 4.312 4.170 -0.005 0.000 0.284 200 I C -0.604 175.494 176.117 -0.032 0.000 1.114 200 I CA -0.220 61.101 61.300 0.036 0.000 1.418 200 I CB 0.274 38.290 38.000 0.027 0.000 1.394 200 I HN 0.154 nan 8.210 nan 0.000 0.552 201 V N 8.342 128.149 119.914 -0.179 0.000 2.448 201 V HA 0.228 4.345 4.120 -0.005 0.000 0.295 201 V C -1.722 174.239 176.094 -0.221 0.000 1.025 201 V CA -1.139 61.007 62.300 -0.258 0.000 0.859 201 V CB 1.618 33.121 31.823 -0.534 0.000 0.988 201 V HN 0.612 nan 8.190 nan 0.000 0.431 202 P HA 0.097 nan 4.420 nan 0.000 0.222 202 P C 1.064 178.339 177.300 -0.041 0.000 1.153 202 P CA 1.393 64.460 63.100 -0.054 0.000 0.798 202 P CB 0.155 31.843 31.700 -0.021 0.000 0.796 203 G N 0.061 108.844 108.800 -0.029 0.000 2.578 203 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.284 203 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.284 203 G C 0.409 175.313 174.900 0.007 0.000 1.283 203 G CA 0.355 45.452 45.100 -0.005 0.000 0.944 203 G HN 0.304 nan 8.290 nan 0.000 0.558 204 L N 0.929 122.164 121.223 0.021 0.000 2.878 204 L HA 0.564 4.901 4.340 -0.005 0.000 0.253 204 L C 1.480 178.337 176.870 -0.020 0.000 1.135 204 L CA 0.724 55.598 54.840 0.057 0.000 0.943 204 L CB 0.100 42.256 42.059 0.162 0.000 1.307 204 L HN 2.096 nan 8.230 nan 0.000 0.545 205 G N 0.465 109.199 108.800 -0.109 0.000 2.428 205 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.202 205 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.202 205 G C -1.240 173.481 174.900 -0.298 0.000 1.247 205 G CA -0.444 44.487 45.100 -0.281 0.000 1.020 205 G HN 0.068 nan 8.290 nan 0.000 0.529 206 D N 1.452 121.637 120.400 -0.358 0.000 2.336 206 D HA 0.497 5.134 4.640 -0.005 0.000 0.249 206 D C 1.471 177.721 176.300 -0.083 0.000 1.213 206 D CA 0.640 54.574 54.000 -0.111 0.000 0.870 206 D CB 1.207 41.980 40.800 -0.044 0.000 1.076 206 D HN 0.790 nan 8.370 nan 0.000 0.483 207 A N 3.982 126.808 122.820 0.010 0.000 1.873 207 A HA -0.054 4.263 4.320 -0.005 0.000 0.215 207 A C 2.066 179.563 177.584 -0.145 0.000 1.186 207 A CA 1.620 53.648 52.037 -0.015 0.000 0.616 207 A CB -0.860 18.194 19.000 0.090 0.000 0.823 207 A HN 0.665 nan 8.150 nan 0.000 0.442 208 G N -0.064 108.711 108.800 -0.043 0.000 2.505 208 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.220 208 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.220 208 G C 1.188 176.050 174.900 -0.063 0.000 1.145 208 G CA 1.458 46.553 45.100 -0.009 0.000 0.761 208 G HN 0.456 nan 8.290 nan 0.000 0.571 209 D N 0.121 120.489 120.400 -0.053 0.000 2.117 209 D HA -0.022 4.615 4.640 -0.005 0.000 0.198 209 D C 2.774 178.953 176.300 -0.201 0.000 0.982 209 D CA 0.649 54.604 54.000 -0.075 0.000 0.828 209 D CB -0.172 40.580 40.800 -0.080 0.000 0.967 209 D HN 0.288 nan 8.370 nan 0.000 0.464 210 R N -0.169 120.105 120.500 -0.376 0.000 2.119 210 R HA 0.118 4.455 4.340 -0.005 0.000 0.222 210 R C 2.407 178.354 176.300 -0.589 0.000 1.088 210 R CA 0.303 56.029 56.100 -0.623 0.000 0.984 210 R CB -0.078 29.551 30.300 -1.118 0.000 0.884 210 R HN 0.205 nan 8.270 nan 0.000 0.447 211 L N -0.596 120.310 121.223 -0.528 0.000 2.156 211 L HA -0.046 4.291 4.340 -0.005 0.000 0.208 211 L C 1.018 177.681 176.870 -0.345 0.000 1.095 211 L CA 1.026 55.577 54.840 -0.481 0.000 0.770 211 L CB 0.045 41.566 42.059 -0.897 0.000 0.914 211 L HN 0.120 nan 8.230 nan 0.000 0.439 212 F N -0.839 119.101 119.950 -0.017 0.000 2.746 212 F HA 0.465 4.986 4.527 -0.009 0.000 0.320 212 F C 1.355 177.141 175.800 -0.024 0.000 1.097 212 F CA -0.263 57.734 58.000 -0.005 0.000 1.195 212 F CB -0.524 38.481 39.000 0.008 0.000 1.056 212 F HN 0.021 nan 8.300 nan 0.000 0.562 213 G N 0.000 108.845 108.800 0.075 0.000 5.446 213 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 213 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 213 G CA 0.000 45.116 45.100 0.027 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925