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 2g73_1_B DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE FRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFTQLKL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.606 176.600 0.009 0.000 1.382 4 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 4 E CB 0.000 29.655 29.700 -0.075 0.000 0.812 5 H N -0.727 118.334 119.070 -0.014 0.000 2.966 5 H HA 0.714 5.270 4.556 0.000 0.000 0.330 5 H C -0.879 174.425 175.328 -0.041 0.000 1.292 5 H CA -0.633 55.392 56.048 -0.039 0.000 1.127 5 H CB 1.143 30.889 29.762 -0.025 0.000 1.863 5 H HN 0.327 nan 8.280 nan 0.000 0.543 6 V N -0.676 119.274 119.914 0.060 0.000 2.815 6 V HA 0.569 4.689 4.120 -0.000 0.000 0.314 6 V C -0.184 176.010 176.094 0.167 0.000 1.064 6 V CA -1.036 61.305 62.300 0.069 0.000 0.952 6 V CB 1.597 33.317 31.823 -0.173 0.000 1.020 6 V HN 0.657 nan 8.190 nan 0.000 0.439 7 I N 4.256 124.956 120.570 0.216 0.000 2.297 7 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 7 I C -0.013 176.192 176.117 0.145 0.000 1.033 7 I CA -0.244 61.157 61.300 0.168 0.000 1.253 7 I CB 1.091 39.191 38.000 0.167 0.000 1.396 7 I HN 0.561 nan 8.210 nan 0.000 0.476 8 L N 7.490 128.765 121.223 0.086 0.000 2.410 8 L HA 0.284 4.624 4.340 -0.000 0.000 0.273 8 L C -0.305 176.603 176.870 0.062 0.000 1.152 8 L CA -0.025 54.858 54.840 0.071 0.000 0.855 8 L CB 0.240 42.312 42.059 0.021 0.000 1.129 8 L HN 0.418 nan 8.230 nan 0.000 0.463 9 L N 3.770 125.030 121.223 0.062 0.000 2.334 9 L HA 0.434 4.774 4.340 -0.000 0.000 0.273 9 L C 0.337 177.219 176.870 0.020 0.000 1.013 9 L CA -0.743 54.119 54.840 0.036 0.000 0.816 9 L CB 1.646 43.722 42.059 0.029 0.000 1.278 9 L HN 0.734 nan 8.230 nan 0.000 0.431 10 N N 1.396 120.104 118.700 0.012 0.000 2.322 10 N HA 0.140 4.880 4.740 -0.000 0.000 0.270 10 N C 1.002 176.512 175.510 -0.000 0.000 1.286 10 N CA -0.098 52.955 53.050 0.005 0.000 0.948 10 N CB 0.915 39.405 38.487 0.004 0.000 1.164 10 N HN 0.669 nan 8.380 nan 0.000 0.551 11 A N -1.067 121.751 122.820 -0.003 0.000 2.042 11 A HA -0.206 4.114 4.320 -0.000 0.000 0.222 11 A C 1.284 178.864 177.584 -0.008 0.000 1.167 11 A CA 1.421 53.454 52.037 -0.007 0.000 0.649 11 A CB -0.438 18.559 19.000 -0.005 0.000 0.809 11 A HN 0.735 nan 8.150 nan 0.000 0.457 12 Q N -1.348 118.450 119.800 -0.004 0.000 2.204 12 Q HA 0.428 4.768 4.340 -0.000 0.000 0.254 12 Q C 0.560 176.559 176.000 -0.001 0.000 0.981 12 Q CA 0.181 55.982 55.803 -0.003 0.000 0.897 12 Q CB 1.495 30.234 28.738 0.001 0.000 1.273 12 Q HN 0.220 nan 8.270 nan 0.000 0.464 13 G N 1.062 109.861 108.800 -0.002 0.000 3.297 13 G HA2 0.179 4.139 3.960 -0.000 0.000 0.225 13 G HA3 0.179 4.139 3.960 -0.000 0.000 0.225 13 G C -0.222 174.687 174.900 0.016 0.000 1.171 13 G CA -0.044 45.059 45.100 0.005 0.000 1.652 13 G HN 0.200 nan 8.290 nan 0.000 0.564 14 V N 1.315 121.238 119.914 0.015 0.000 2.394 14 V HA 0.279 4.399 4.120 -0.000 0.000 0.282 14 V C -1.983 174.125 176.094 0.022 0.000 1.031 14 V CA -2.071 60.240 62.300 0.019 0.000 0.881 14 V CB 2.097 33.928 31.823 0.014 0.000 0.982 14 V HN 0.104 nan 8.190 nan 0.000 0.451 15 P HA 0.198 nan 4.420 nan 0.000 0.271 15 P C 0.533 177.846 177.300 0.021 0.000 1.216 15 P CA 0.095 63.215 63.100 0.032 0.000 0.776 15 P CB 0.658 32.381 31.700 0.038 0.000 0.881 16 T N -0.967 113.598 114.554 0.018 0.000 3.087 16 T HA 0.555 4.905 4.350 -0.000 0.000 0.283 16 T C 0.480 175.180 174.700 -0.001 0.000 0.956 16 T CA 0.288 62.392 62.100 0.007 0.000 0.894 16 T CB -0.351 68.520 68.868 0.005 0.000 1.160 16 T HN 0.645 nan 8.240 nan 0.000 0.532 17 G N 0.900 109.701 108.800 0.001 0.000 2.350 17 G HA2 0.411 4.371 3.960 -0.000 0.000 0.282 17 G HA3 0.411 4.371 3.960 -0.000 0.000 0.282 17 G C -0.866 174.024 174.900 -0.017 0.000 1.314 17 G CA -0.005 45.084 45.100 -0.018 0.000 0.915 17 G HN 1.073 nan 8.290 nan 0.000 0.499 18 T N -2.188 112.336 114.554 -0.050 0.000 2.865 18 T HA 0.827 5.177 4.350 -0.000 0.000 0.294 18 T C -1.066 173.601 174.700 -0.055 0.000 1.119 18 T CA -0.750 61.318 62.100 -0.054 0.000 1.007 18 T CB 2.191 70.941 68.868 -0.198 0.000 1.225 18 T HN 1.550 nan 8.240 nan 0.000 0.515 19 L N 1.095 122.303 121.223 -0.025 0.000 2.588 19 L HA 0.416 4.756 4.340 -0.000 0.000 0.263 19 L C -0.379 176.483 176.870 -0.014 0.000 0.935 19 L CA -0.659 54.154 54.840 -0.044 0.000 0.891 19 L CB 2.044 44.045 42.059 -0.097 0.000 1.318 19 L HN 0.991 nan 8.230 nan 0.000 0.409 20 E N 4.067 124.267 120.200 0.001 0.000 2.568 20 E HA -0.140 4.210 4.350 -0.000 0.000 0.262 20 E C 0.433 177.023 176.600 -0.016 0.000 0.961 20 E CA 0.444 56.861 56.400 0.029 0.000 0.945 20 E CB 1.191 30.911 29.700 0.033 0.000 0.924 20 E HN 0.657 nan 8.360 nan 0.000 0.467 21 K N 4.117 124.514 120.400 -0.006 0.000 1.987 21 K HA -0.272 4.048 4.320 -0.000 0.000 0.216 21 K C 1.974 178.603 176.600 0.048 0.000 1.051 21 K CA 1.932 58.192 56.287 -0.044 0.000 0.942 21 K CB -0.405 32.083 32.500 -0.021 0.000 0.722 21 K HN 0.609 nan 8.250 nan 0.000 0.444 22 Y N 0.511 120.810 120.300 -0.002 0.000 2.097 22 Y HA -0.279 4.271 4.550 -0.001 0.000 0.282 22 Y C 2.035 177.936 175.900 0.002 0.000 1.152 22 Y CA 2.065 60.179 58.100 0.023 0.000 1.136 22 Y CB -0.507 37.957 38.460 0.007 0.000 0.975 22 Y HN 0.243 nan 8.280 nan 0.000 0.498 23 A N -0.071 122.842 122.820 0.156 0.000 2.076 23 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 23 A C 2.262 179.790 177.584 -0.094 0.000 1.160 23 A CA 1.624 53.688 52.037 0.046 0.000 0.653 23 A CB -1.285 17.746 19.000 0.052 0.000 0.801 23 A HN 0.599 nan 8.150 nan 0.000 0.455 24 A N -1.112 121.595 122.820 -0.189 0.000 2.016 24 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 24 A C 0.793 178.105 177.584 -0.454 0.000 1.162 24 A CA 0.510 52.327 52.037 -0.368 0.000 0.662 24 A CB -0.420 18.230 19.000 -0.584 0.000 0.812 24 A HN 0.626 nan 8.150 nan 0.000 0.450 25 H N 0.414 119.347 119.070 -0.227 0.000 2.787 25 H HA 0.425 4.981 4.556 0.000 0.000 0.275 25 H C 0.634 175.847 175.328 -0.191 0.000 1.183 25 H CA 0.408 56.347 56.048 -0.181 0.000 1.290 25 H CB 0.691 30.353 29.762 -0.168 0.000 1.438 25 H HN 0.469 nan 8.280 nan 0.000 0.487 26 T N -1.271 113.257 114.554 -0.043 0.000 2.551 26 T HA 0.542 4.892 4.350 -0.000 0.000 0.249 26 T C 1.322 175.999 174.700 -0.039 0.000 0.851 26 T CA -0.301 61.761 62.100 -0.064 0.000 1.149 26 T CB 0.565 69.393 68.868 -0.067 0.000 1.456 26 T HN 0.295 nan 8.240 nan 0.000 0.514 27 A N 0.644 123.440 122.820 -0.041 0.000 2.238 27 A HA 0.269 4.589 4.320 -0.000 0.000 0.208 27 A C 0.643 178.214 177.584 -0.022 0.000 1.177 27 A CA 0.814 52.832 52.037 -0.032 0.000 0.804 27 A CB -0.707 18.274 19.000 -0.031 0.000 0.823 27 A HN 0.810 nan 8.150 nan 0.000 0.482 28 D N -1.245 119.140 120.400 -0.025 0.000 2.992 28 D HA 0.092 4.732 4.640 -0.000 0.000 0.372 28 D C -0.543 175.740 176.300 -0.029 0.000 1.374 28 D CA -0.273 53.714 54.000 -0.022 0.000 0.769 28 D CB -1.453 39.333 40.800 -0.023 0.000 1.215 28 D HN -0.088 nan 8.370 nan 0.000 0.473 29 T N 1.550 116.092 114.554 -0.020 0.000 2.905 29 T HA 0.066 4.416 4.350 -0.000 0.000 0.299 29 T C 0.787 175.484 174.700 -0.004 0.000 1.024 29 T CA 0.091 62.174 62.100 -0.027 0.000 1.151 29 T CB 0.634 69.534 68.868 0.054 0.000 0.987 29 T HN 0.148 nan 8.240 nan 0.000 0.535 30 R N 1.913 122.399 120.500 -0.024 0.000 2.500 30 R HA 0.450 4.790 4.340 -0.000 0.000 0.277 30 R C -0.155 176.216 176.300 0.118 0.000 1.026 30 R CA -1.196 54.912 56.100 0.014 0.000 1.058 30 R CB 0.488 30.778 30.300 -0.017 0.000 1.078 30 R HN 0.362 nan 8.270 nan 0.000 0.509 31 L N 3.881 125.146 121.223 0.071 0.000 2.578 31 L HA -0.078 4.262 4.340 -0.000 0.000 0.279 31 L C -0.027 176.934 176.870 0.152 0.000 1.227 31 L CA 1.265 56.141 54.840 0.061 0.000 0.900 31 L CB -0.280 41.778 42.059 -0.001 0.000 1.144 31 L HN 0.710 nan 8.230 nan 0.000 0.496 32 H N 3.219 122.288 119.070 -0.002 0.000 2.990 32 H HA 0.408 4.964 4.556 -0.000 0.000 0.336 32 H C -1.423 173.952 175.328 0.079 0.000 1.306 32 H CA -1.376 54.693 56.048 0.036 0.000 1.118 32 H CB 0.911 30.691 29.762 0.030 0.000 1.856 32 H HN 0.520 nan 8.280 nan 0.000 0.538 33 L N 1.158 122.489 121.223 0.181 0.000 2.350 33 L HA 0.694 5.034 4.340 -0.000 0.000 0.275 33 L C -0.317 176.652 176.870 0.166 0.000 1.099 33 L CA 0.264 55.179 54.840 0.124 0.000 0.808 33 L CB 0.461 42.611 42.059 0.152 0.000 1.149 33 L HN 0.990 nan 8.230 nan 0.000 0.442 34 A N 3.825 126.689 122.820 0.073 0.000 2.588 34 A HA 0.824 5.144 4.320 -0.000 0.000 0.290 34 A C -1.423 176.231 177.584 0.118 0.000 1.136 34 A CA -0.376 51.654 52.037 -0.011 0.000 0.681 34 A CB 0.992 19.820 19.000 -0.285 0.000 1.282 34 A HN 0.828 nan 8.150 nan 0.000 0.421 35 F N -1.133 118.787 119.950 -0.050 0.000 2.650 35 F HA 0.899 5.426 4.527 0.000 0.000 0.320 35 F C -0.298 175.506 175.800 0.005 0.000 1.091 35 F CA -0.644 57.403 58.000 0.078 0.000 0.962 35 F CB 1.673 40.754 39.000 0.135 0.000 1.363 35 F HN 0.756 nan 8.300 nan 0.000 0.482 36 S N 1.089 116.933 115.700 0.241 0.000 2.547 36 S HA 0.714 5.184 4.470 -0.000 0.000 0.281 36 S C -1.517 173.322 174.600 0.399 0.000 1.118 36 S CA -0.313 57.945 58.200 0.096 0.000 0.947 36 S CB 1.627 64.835 63.200 0.012 0.000 1.053 36 S HN 1.045 nan 8.310 nan 0.000 0.482 37 S N 2.759 118.623 115.700 0.273 0.000 2.548 37 S HA 0.786 5.256 4.470 -0.000 0.000 0.286 37 S C -2.192 172.488 174.600 0.133 0.000 1.098 37 S CA -0.563 57.847 58.200 0.350 0.000 0.930 37 S CB 0.680 64.074 63.200 0.323 0.000 1.070 37 S HN 0.689 nan 8.310 nan 0.000 0.480 38 W N 4.061 125.392 121.300 0.052 0.000 2.411 38 W HA 0.592 5.252 4.660 0.001 0.000 0.317 38 W C -0.854 175.626 176.519 -0.064 0.000 1.030 38 W CA -0.558 56.757 57.345 -0.051 0.000 1.239 38 W CB 0.844 30.300 29.460 -0.006 0.000 1.304 38 W HN 0.360 nan 8.180 nan 0.000 0.437 39 L N 3.932 125.138 121.223 -0.029 0.000 2.317 39 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 39 L C -0.836 176.005 176.870 -0.049 0.000 1.024 39 L CA -0.929 53.955 54.840 0.072 0.000 0.810 39 L CB 0.970 43.071 42.059 0.071 0.000 1.240 39 L HN 0.158 nan 8.230 nan 0.000 0.427 40 F N 1.115 121.258 119.950 0.322 0.000 2.520 40 F HA 0.357 4.885 4.527 0.001 0.000 0.322 40 F C 0.400 176.380 175.800 0.300 0.000 1.103 40 F CA -1.078 57.144 58.000 0.371 0.000 0.926 40 F CB 1.459 40.666 39.000 0.345 0.000 1.154 40 F HN 0.503 nan 8.300 nan 0.000 0.453 41 N N 1.322 120.187 118.700 0.275 0.000 2.366 41 N HA 0.376 5.116 4.740 -0.000 0.000 0.277 41 N C 0.899 176.420 175.510 0.019 0.000 1.275 41 N CA -0.076 52.926 53.050 -0.080 0.000 0.964 41 N CB 0.078 38.112 38.487 -0.755 0.000 1.167 41 N HN 0.613 nan 8.380 nan 0.000 0.568 42 A N -0.277 122.513 122.820 -0.050 0.000 1.978 42 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 42 A C 1.694 179.268 177.584 -0.016 0.000 1.170 42 A CA 1.578 53.606 52.037 -0.015 0.000 0.636 42 A CB -0.717 18.261 19.000 -0.037 0.000 0.810 42 A HN 0.713 nan 8.150 nan 0.000 0.448 43 K N -1.450 118.917 120.400 -0.056 0.000 2.504 43 K HA 0.224 4.544 4.320 -0.000 0.000 0.195 43 K C 1.165 177.781 176.600 0.027 0.000 1.036 43 K CA 0.742 57.008 56.287 -0.034 0.000 0.984 43 K CB -0.111 32.344 32.500 -0.074 0.000 0.788 43 K HN 0.748 nan 8.250 nan 0.000 0.488 44 G N 0.502 109.360 108.800 0.095 0.000 2.175 44 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 44 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 44 G C -0.286 174.819 174.900 0.342 0.000 0.982 44 G CA -0.245 44.978 45.100 0.205 0.000 0.641 44 G HN 0.336 nan 8.290 nan 0.000 0.527 45 Q N -0.417 119.529 119.800 0.243 0.000 2.340 45 Q HA 0.589 4.929 4.340 -0.000 0.000 0.249 45 Q C 0.253 176.501 176.000 0.414 0.000 0.957 45 Q CA -0.544 55.438 55.803 0.299 0.000 0.882 45 Q CB 1.625 30.499 28.738 0.227 0.000 1.235 45 Q HN 0.447 nan 8.270 nan 0.000 0.439 46 L N 2.822 124.193 121.223 0.246 0.000 2.326 46 L HA 0.316 4.656 4.340 -0.000 0.000 0.278 46 L C -1.215 175.685 176.870 0.049 0.000 1.092 46 L CA -0.455 54.313 54.840 -0.120 0.000 0.810 46 L CB 0.779 42.703 42.059 -0.225 0.000 1.153 46 L HN 0.526 nan 8.230 nan 0.000 0.439 47 L N 6.399 127.525 121.223 -0.163 0.000 2.261 47 L HA 0.472 4.812 4.340 -0.000 0.000 0.289 47 L C -0.758 175.911 176.870 -0.335 0.000 1.059 47 L CA 0.190 54.719 54.840 -0.518 0.000 0.816 47 L CB 0.951 42.447 42.059 -0.938 0.000 1.191 47 L HN 0.470 nan 8.230 nan 0.000 0.431 48 V N 4.575 124.365 119.914 -0.207 0.000 2.481 48 V HA 0.671 4.791 4.120 -0.000 0.000 0.286 48 V C 0.392 176.545 176.094 0.098 0.000 1.042 48 V CA -0.052 62.208 62.300 -0.066 0.000 0.928 48 V CB 1.845 33.658 31.823 -0.016 0.000 0.986 48 V HN 0.958 nan 8.190 nan 0.000 0.462 49 T N 2.595 117.203 114.554 0.091 0.000 2.916 49 T HA 0.676 5.026 4.350 -0.000 0.000 0.292 49 T C -0.672 173.941 174.700 -0.145 0.000 1.055 49 T CA -0.946 61.162 62.100 0.014 0.000 1.009 49 T CB 1.992 70.789 68.868 -0.118 0.000 1.118 49 T HN 0.571 nan 8.240 nan 0.000 0.497 50 R N 0.802 120.995 120.500 -0.512 0.000 2.393 50 R HA 0.465 4.805 4.340 -0.000 0.000 0.315 50 R C -0.155 175.904 176.300 -0.401 0.000 0.952 50 R CA -0.773 54.850 56.100 -0.794 0.000 0.842 50 R CB 0.979 30.349 30.300 -1.551 0.000 1.163 50 R HN 0.657 nan 8.270 nan 0.000 0.450 51 R N 1.911 122.263 120.500 -0.247 0.000 2.679 51 R HA 0.108 4.448 4.340 -0.000 0.000 0.268 51 R C 0.109 176.334 176.300 -0.124 0.000 1.044 51 R CA 0.197 56.229 56.100 -0.114 0.000 1.105 51 R CB 0.580 30.888 30.300 0.014 0.000 0.989 51 R HN 0.612 nan 8.270 nan 0.000 0.447 52 A N 2.829 125.599 122.820 -0.083 0.000 2.425 52 A HA 0.056 4.376 4.320 -0.000 0.000 0.242 52 A C 1.200 178.760 177.584 -0.041 0.000 1.077 52 A CA -0.292 51.703 52.037 -0.070 0.000 0.781 52 A CB 0.149 19.118 19.000 -0.052 0.000 1.020 52 A HN 0.836 nan 8.150 nan 0.000 0.494 53 L N 1.518 122.717 121.223 -0.040 0.000 2.456 53 L HA -0.107 4.233 4.340 -0.000 0.000 0.224 53 L C 2.145 179.015 176.870 0.000 0.000 1.148 53 L CA 1.331 56.158 54.840 -0.021 0.000 0.825 53 L CB -0.314 41.731 42.059 -0.023 0.000 0.937 53 L HN 0.867 nan 8.230 nan 0.000 0.450 54 S N -2.422 113.282 115.700 0.006 0.000 2.575 54 S HA 0.103 4.573 4.470 -0.000 0.000 0.215 54 S C 0.739 175.368 174.600 0.048 0.000 0.966 54 S CA -0.415 57.801 58.200 0.027 0.000 0.911 54 S CB -0.085 63.131 63.200 0.026 0.000 0.780 54 S HN 0.069 nan 8.310 nan 0.000 0.514 55 K N 2.374 122.799 120.400 0.043 0.000 2.401 55 K HA 0.180 4.500 4.320 -0.000 0.000 0.278 55 K C 0.933 177.567 176.600 0.056 0.000 1.018 55 K CA -0.059 56.265 56.287 0.061 0.000 0.981 55 K CB 1.003 33.547 32.500 0.075 0.000 0.933 55 K HN 0.269 nan 8.250 nan 0.000 0.477 56 K N 1.456 121.884 120.400 0.046 0.000 2.097 56 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 56 K C 0.272 176.854 176.600 -0.030 0.000 1.049 56 K CA 1.272 57.556 56.287 -0.006 0.000 0.933 56 K CB 0.217 32.654 32.500 -0.105 0.000 0.717 56 K HN 0.642 nan 8.250 nan 0.000 0.442 57 A N -0.288 122.547 122.820 0.026 0.000 2.350 57 A HA 0.359 4.679 4.320 -0.000 0.000 0.324 57 A C -0.927 176.856 177.584 0.331 0.000 1.118 57 A CA -0.566 51.516 52.037 0.075 0.000 0.783 57 A CB 0.279 19.381 19.000 0.171 0.000 1.236 57 A HN 0.452 nan 8.150 nan 0.000 0.457 58 W N 0.675 122.050 121.300 0.125 0.000 6.840 58 W HA -0.125 4.535 4.660 0.000 0.000 0.413 58 W C -2.202 174.356 176.519 0.065 0.000 1.605 58 W CA 0.466 57.891 57.345 0.133 0.000 1.122 58 W CB -1.961 27.654 29.460 0.258 0.000 2.811 58 W HN 0.518 nan 8.180 nan 0.000 1.578 59 P HA 0.210 nan 4.420 nan 0.000 0.272 59 P C 0.993 178.318 177.300 0.043 0.000 1.223 59 P CA 1.541 64.685 63.100 0.073 0.000 0.784 59 P CB 0.722 32.439 31.700 0.027 0.000 0.923 60 G N 0.450 109.235 108.800 -0.024 0.000 2.166 60 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 60 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 60 G C -0.022 174.807 174.900 -0.119 0.000 0.986 60 G CA 0.089 45.135 45.100 -0.090 0.000 0.683 60 G HN 0.530 nan 8.290 nan 0.000 0.527 61 V N -0.330 119.547 119.914 -0.061 0.000 2.532 61 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 61 V C 0.425 176.431 176.094 -0.147 0.000 1.041 61 V CA -0.905 61.375 62.300 -0.034 0.000 0.926 61 V CB 1.268 33.167 31.823 0.127 0.000 0.992 61 V HN 0.296 nan 8.190 nan 0.000 0.457 62 W N 2.648 123.891 121.300 -0.096 0.000 2.272 62 W HA 0.583 5.242 4.660 -0.001 0.000 0.318 62 W C 0.637 177.076 176.519 -0.133 0.000 1.255 62 W CA 0.455 57.743 57.345 -0.094 0.000 1.200 62 W CB 1.318 30.726 29.460 -0.087 0.000 1.170 62 W HN 0.633 nan 8.180 nan 0.000 0.549 63 T N 1.579 116.187 114.554 0.090 0.000 2.665 63 T HA 0.260 4.610 4.350 -0.000 0.000 0.303 63 T C -0.384 174.155 174.700 -0.268 0.000 1.334 63 T CA -0.864 61.115 62.100 -0.203 0.000 1.011 63 T CB 0.411 69.125 68.868 -0.256 0.000 1.573 63 T HN 0.482 nan 8.240 nan 0.000 0.492 64 N N 0.281 118.674 118.700 -0.511 0.000 2.328 64 N HA 0.339 5.079 4.740 -0.000 0.000 0.277 64 N C 1.322 176.542 175.510 -0.484 0.000 1.286 64 N CA -0.005 52.572 53.050 -0.789 0.000 0.949 64 N CB 0.075 37.485 38.487 -1.794 0.000 1.136 64 N HN 0.355 nan 8.380 nan 0.000 0.550 65 S N -1.369 114.033 115.700 -0.497 0.000 2.359 65 S HA -0.095 4.375 4.470 -0.000 0.000 0.222 65 S C 0.673 175.156 174.600 -0.195 0.000 1.038 65 S CA 1.231 59.254 58.200 -0.296 0.000 1.051 65 S CB -0.375 62.686 63.200 -0.233 0.000 0.944 65 S HN 0.549 nan 8.310 nan 0.000 0.433 66 V N -0.050 119.770 119.914 -0.157 0.000 2.950 66 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 66 V C -1.921 174.097 176.094 -0.127 0.000 1.297 66 V CA -1.001 61.248 62.300 -0.085 0.000 0.962 66 V CB 1.257 33.088 31.823 0.013 0.000 1.081 66 V HN 0.408 nan 8.190 nan 0.000 0.432 67 C N 4.773 123.898 119.300 -0.292 0.000 2.634 67 C HA 1.087 5.547 4.460 -0.000 0.000 0.313 67 C C 0.705 175.145 174.990 -0.917 0.000 1.198 67 C CA 0.249 58.860 59.018 -0.678 0.000 1.605 67 C CB 0.848 28.253 27.740 -0.559 0.000 2.196 67 C HN 1.507 nan 8.230 nan 0.000 0.486 68 G N 0.287 108.073 108.800 -1.690 0.000 2.570 68 G HA2 0.606 4.566 3.960 -0.000 0.000 0.310 68 G HA3 0.606 4.566 3.960 -0.000 0.000 0.310 68 G C -2.189 172.280 174.900 -0.719 0.000 1.266 68 G CA -0.460 44.080 45.100 -0.934 0.000 0.825 68 G HN 0.725 nan 8.290 nan 0.000 0.483 69 H N 0.720 119.834 119.070 0.072 0.000 2.860 69 H HA 0.485 5.041 4.556 -0.000 0.000 0.312 69 H C -2.463 172.990 175.328 0.208 0.000 0.995 69 H CA -1.251 54.899 56.048 0.170 0.000 1.311 69 H CB 1.884 31.731 29.762 0.142 0.000 1.478 69 H HN 0.217 nan 8.280 nan 0.000 0.508 70 P HA -0.039 nan 4.420 nan 0.000 0.267 70 P C -0.206 177.162 177.300 0.114 0.000 1.200 70 P CA -0.112 63.098 63.100 0.184 0.000 0.772 70 P CB 0.871 32.664 31.700 0.155 0.000 0.855 71 Q N 1.061 120.882 119.800 0.035 0.000 2.194 71 Q HA 0.337 4.677 4.340 -0.000 0.000 0.245 71 Q C -0.245 175.869 176.000 0.190 0.000 0.993 71 Q CA -1.194 54.602 55.803 -0.012 0.000 0.930 71 Q CB 0.283 28.917 28.738 -0.172 0.000 1.238 71 Q HN 0.271 nan 8.270 nan 0.000 0.486 72 L N 1.256 122.762 121.223 0.472 0.000 2.601 72 L HA 0.093 4.433 4.340 -0.000 0.000 0.277 72 L C 1.189 178.137 176.870 0.130 0.000 1.219 72 L CA 2.238 57.227 54.840 0.249 0.000 0.915 72 L CB -0.770 41.382 42.059 0.155 0.000 1.160 72 L HN 0.935 nan 8.230 nan 0.000 0.494 73 G N 2.938 111.787 108.800 0.082 0.000 2.148 73 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 73 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 73 G C 0.307 175.229 174.900 0.038 0.000 0.981 73 G CA 0.346 45.476 45.100 0.050 0.000 0.670 73 G HN 0.641 nan 8.290 nan 0.000 0.528 74 E N 0.921 121.146 120.200 0.043 0.000 2.166 74 E HA 0.560 4.910 4.350 -0.000 0.000 0.275 74 E C 0.832 177.434 176.600 0.003 0.000 0.941 74 E CA -0.034 56.374 56.400 0.013 0.000 0.784 74 E CB 0.930 30.636 29.700 0.009 0.000 1.115 74 E HN 0.430 nan 8.360 nan 0.000 0.399 75 S N 2.679 118.365 115.700 -0.023 0.000 2.585 75 S HA 0.066 4.536 4.470 -0.000 0.000 0.273 75 S C 0.742 175.290 174.600 -0.088 0.000 1.339 75 S CA -0.226 57.955 58.200 -0.031 0.000 1.028 75 S CB 0.864 64.043 63.200 -0.035 0.000 0.906 75 S HN 0.661 nan 8.310 nan 0.000 0.528 76 N N 1.301 119.962 118.700 -0.065 0.000 2.205 76 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 76 N C 1.309 176.519 175.510 -0.501 0.000 1.015 76 N CA 1.497 54.450 53.050 -0.162 0.000 0.862 76 N CB -0.197 38.336 38.487 0.077 0.000 0.986 76 N HN 0.690 nan 8.380 nan 0.000 0.429 77 E N 0.706 120.669 120.200 -0.396 0.000 2.107 77 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 77 E C 1.227 177.587 176.600 -0.400 0.000 0.982 77 E CA 0.770 56.869 56.400 -0.503 0.000 0.809 77 E CB -0.030 29.521 29.700 -0.248 0.000 0.756 77 E HN 0.279 nan 8.360 nan 0.000 0.459 78 D N 0.216 120.457 120.400 -0.266 0.000 2.117 78 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 78 D C 1.842 177.993 176.300 -0.248 0.000 0.987 78 D CA 1.433 55.317 54.000 -0.194 0.000 0.829 78 D CB -0.239 40.493 40.800 -0.114 0.000 0.961 78 D HN 0.198 nan 8.370 nan 0.000 0.460 79 A N 0.614 123.231 122.820 -0.339 0.000 1.902 79 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 79 A C 2.564 179.729 177.584 -0.698 0.000 1.181 79 A CA 1.260 53.066 52.037 -0.386 0.000 0.623 79 A CB -0.773 18.027 19.000 -0.334 0.000 0.818 79 A HN 0.140 nan 8.150 nan 0.000 0.443 80 V N 0.305 119.543 119.914 -1.127 0.000 2.287 80 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 80 V C 2.441 178.330 176.094 -0.342 0.000 1.053 80 V CA 2.163 63.880 62.300 -0.971 0.000 1.027 80 V CB -0.722 30.596 31.823 -0.842 0.000 0.646 80 V HN 0.580 nan 8.190 nan 0.000 0.447 81 I N -0.285 120.120 120.570 -0.275 0.000 2.163 81 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 81 I C 2.750 178.832 176.117 -0.058 0.000 1.085 81 I CA 2.034 63.261 61.300 -0.123 0.000 1.347 81 I CB -0.462 37.477 38.000 -0.102 0.000 1.044 81 I HN 0.257 nan 8.210 nan 0.000 0.408 82 R N 0.899 121.358 120.500 -0.067 0.000 2.080 82 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 82 R C 2.460 178.811 176.300 0.086 0.000 1.137 82 R CA 1.462 57.564 56.100 0.003 0.000 0.943 82 R CB -0.082 30.208 30.300 -0.016 0.000 0.846 82 R HN 0.135 nan 8.270 nan 0.000 0.431 83 R N 0.209 120.790 120.500 0.135 0.000 2.148 83 R HA -0.052 4.288 4.340 -0.000 0.000 0.227 83 R C 2.273 178.670 176.300 0.161 0.000 1.103 83 R CA 1.010 57.254 56.100 0.240 0.000 0.983 83 R CB -1.153 29.382 30.300 0.393 0.000 0.874 83 R HN 0.387 nan 8.270 nan 0.000 0.451 84 C N 0.056 119.416 119.300 0.101 0.000 2.425 84 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 84 C C 2.677 177.691 174.990 0.040 0.000 1.280 84 C CA 0.533 59.583 59.018 0.053 0.000 1.744 84 C CB -0.700 27.062 27.740 0.037 0.000 1.989 84 C HN 0.456 nan 8.230 nan 0.000 0.491 85 R N -1.014 119.524 120.500 0.062 0.000 2.090 85 R HA -0.100 4.240 4.340 -0.000 0.000 0.228 85 R C 2.200 178.557 176.300 0.095 0.000 1.110 85 R CA 1.450 57.588 56.100 0.064 0.000 0.973 85 R CB -0.416 29.923 30.300 0.065 0.000 0.869 85 R HN 0.656 nan 8.270 nan 0.000 0.440 86 Y N 1.479 121.781 120.300 0.003 0.000 2.286 86 Y HA -0.028 4.522 4.550 0.000 0.000 0.293 86 Y C 1.556 177.452 175.900 -0.007 0.000 1.124 86 Y CA 1.286 59.387 58.100 0.003 0.000 1.178 86 Y CB 0.206 38.674 38.460 0.014 0.000 1.010 86 Y HN -0.008 nan 8.280 nan 0.000 0.536 87 E N -0.555 119.544 120.200 -0.169 0.000 2.140 87 E HA 0.067 4.417 4.350 -0.000 0.000 0.191 87 E C 1.303 177.770 176.600 -0.222 0.000 0.973 87 E CA 1.013 57.243 56.400 -0.282 0.000 0.829 87 E CB 0.214 29.841 29.700 -0.121 0.000 0.781 87 E HN 0.420 nan 8.360 nan 0.000 0.466 88 L N -1.080 120.057 121.223 -0.144 0.000 3.086 88 L HA 0.329 4.669 4.340 -0.000 0.000 0.274 88 L C 1.098 177.906 176.870 -0.103 0.000 1.184 88 L CA 0.058 54.806 54.840 -0.153 0.000 1.002 88 L CB 1.016 42.984 42.059 -0.152 0.000 1.383 88 L HN 0.182 nan 8.230 nan 0.000 0.582 89 G N 1.434 110.196 108.800 -0.065 0.000 2.212 89 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.267 89 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.267 89 G C 0.108 175.008 174.900 -0.001 0.000 1.002 89 G CA 0.720 45.806 45.100 -0.024 0.000 0.729 89 G HN 0.207 nan 8.290 nan 0.000 0.517 90 V N 0.201 120.117 119.914 0.003 0.000 2.483 90 V HA 0.611 4.731 4.120 -0.000 0.000 0.295 90 V C 0.073 176.192 176.094 0.041 0.000 1.035 90 V CA -1.075 61.243 62.300 0.030 0.000 0.896 90 V CB 1.675 33.523 31.823 0.041 0.000 0.986 90 V HN 0.272 nan 8.190 nan 0.000 0.447 91 E N 5.669 125.898 120.200 0.048 0.000 2.343 91 E HA 0.471 4.821 4.350 -0.000 0.000 0.269 91 E C -0.348 176.290 176.600 0.065 0.000 1.047 91 E CA -0.006 56.422 56.400 0.047 0.000 0.874 91 E CB 1.753 31.477 29.700 0.041 0.000 1.033 91 E HN 0.723 nan 8.360 nan 0.000 0.409 92 I N -2.541 118.065 120.570 0.060 0.000 3.074 92 I HA 0.511 4.681 4.170 -0.000 0.000 0.310 92 I C 0.249 176.414 176.117 0.080 0.000 1.153 92 I CA -1.080 60.271 61.300 0.085 0.000 0.993 92 I CB 2.056 40.105 38.000 0.081 0.000 1.237 92 I HN 0.329 nan 8.210 nan 0.000 0.443 93 T N -0.240 114.382 114.554 0.113 0.000 2.788 93 T HA 0.453 4.803 4.350 -0.000 0.000 0.287 93 T C -2.558 172.203 174.700 0.102 0.000 1.007 93 T CA -1.508 60.657 62.100 0.107 0.000 1.005 93 T CB 0.209 69.160 68.868 0.138 0.000 1.012 93 T HN 0.491 nan 8.240 nan 0.000 0.530 94 P HA 0.169 nan 4.420 nan 0.000 0.260 94 P C -2.250 175.126 177.300 0.127 0.000 1.185 94 P CA -0.720 62.428 63.100 0.080 0.000 0.763 94 P CB -0.513 31.231 31.700 0.074 0.000 0.776 95 P HA 0.053 nan 4.420 nan 0.000 0.268 95 P C -0.293 177.179 177.300 0.286 0.000 1.204 95 P CA 0.249 63.444 63.100 0.159 0.000 0.768 95 P CB 0.722 32.411 31.700 -0.018 0.000 0.842 96 E N 1.548 121.937 120.200 0.315 0.000 2.191 96 E HA 0.233 4.583 4.350 -0.000 0.000 0.278 96 E C -0.520 176.212 176.600 0.221 0.000 0.972 96 E CA -0.715 55.849 56.400 0.273 0.000 0.804 96 E CB 0.886 30.759 29.700 0.288 0.000 1.110 96 E HN 0.284 nan 8.360 nan 0.000 0.394 97 S N 4.583 120.334 115.700 0.084 0.000 2.455 97 S HA 0.127 4.597 4.470 -0.000 0.000 0.278 97 S C 0.852 175.378 174.600 -0.123 0.000 1.216 97 S CA -0.401 57.663 58.200 -0.228 0.000 1.055 97 S CB -0.112 62.977 63.200 -0.185 0.000 0.939 97 S HN 0.567 nan 8.310 nan 0.000 0.494 98 I N 2.437 122.915 120.570 -0.154 0.000 4.227 98 I HA 0.490 4.660 4.170 -0.000 0.000 0.334 98 I C -0.557 175.566 176.117 0.011 0.000 1.341 98 I CA -0.394 60.865 61.300 -0.068 0.000 1.123 98 I CB 0.536 38.478 38.000 -0.096 0.000 1.097 98 I HN 0.585 nan 8.210 nan 0.000 0.399 99 Y N 3.474 123.669 120.300 -0.174 0.000 2.577 99 Y HA 0.358 4.908 4.550 -0.000 0.000 0.294 99 Y C -2.742 173.118 175.900 -0.067 0.000 1.120 99 Y CA -2.660 55.384 58.100 -0.093 0.000 1.411 99 Y CB 0.531 38.938 38.460 -0.088 0.000 1.148 99 Y HN -0.061 nan 8.280 nan 0.000 0.515 100 P HA 0.000 nan 4.420 nan 0.000 0.231 100 P C 0.496 177.781 177.300 -0.024 0.000 1.168 100 P CA 1.238 64.308 63.100 -0.050 0.000 0.779 100 P CB 0.452 32.138 31.700 -0.023 0.000 0.844 101 D N -1.550 118.864 120.400 0.022 0.000 2.368 101 D HA -0.001 4.639 4.640 -0.000 0.000 0.218 101 D C 0.292 176.506 176.300 -0.144 0.000 1.112 101 D CA -0.766 53.232 54.000 -0.003 0.000 0.834 101 D CB -0.823 40.035 40.800 0.097 0.000 0.953 101 D HN 0.058 nan 8.370 nan 0.000 0.505 102 F N 2.594 122.165 119.950 -0.631 0.000 2.572 102 F HA 0.268 4.795 4.527 -0.000 0.000 0.370 102 F C 0.428 176.063 175.800 -0.274 0.000 1.103 102 F CA -0.212 57.317 58.000 -0.786 0.000 1.286 102 F CB 0.597 38.918 39.000 -1.131 0.000 1.105 102 F HN -0.213 nan 8.300 nan 0.000 0.583 103 R N 7.134 127.002 120.500 -1.052 0.000 2.604 103 R HA 0.465 4.805 4.340 -0.000 0.000 0.281 103 R C -2.246 173.589 176.300 -0.774 0.000 1.020 103 R CA -0.677 55.015 56.100 -0.680 0.000 0.899 103 R CB 1.753 31.864 30.300 -0.316 0.000 1.205 103 R HN 0.765 nan 8.270 nan 0.000 0.450 104 F N 2.806 122.373 119.950 -0.638 0.000 2.615 104 F HA 0.559 5.086 4.527 -0.000 0.000 0.312 104 F C -1.861 173.855 175.800 -0.141 0.000 1.119 104 F CA -0.831 56.938 58.000 -0.385 0.000 0.979 104 F CB 1.530 40.326 39.000 -0.340 0.000 1.266 104 F HN 0.547 nan 8.300 nan 0.000 0.444 105 R N 4.425 124.616 120.500 -0.515 0.000 2.561 105 R HA 0.933 5.273 4.340 -0.000 0.000 0.297 105 R C -1.985 174.134 176.300 -0.301 0.000 0.969 105 R CA -0.649 55.124 56.100 -0.545 0.000 0.879 105 R CB 1.889 32.053 30.300 -0.227 0.000 1.178 105 R HN 1.284 nan 8.270 nan 0.000 0.445 106 A N 2.251 124.940 122.820 -0.219 0.000 2.594 106 A HA 0.463 4.783 4.320 -0.000 0.000 0.296 106 A C -1.327 176.474 177.584 0.361 0.000 1.056 106 A CA -0.740 51.430 52.037 0.222 0.000 0.693 106 A CB 1.983 21.334 19.000 0.584 0.000 1.278 106 A HN 0.601 nan 8.150 nan 0.000 0.408 107 T N 2.321 117.052 114.554 0.295 0.000 2.795 107 T HA 0.527 4.877 4.350 -0.000 0.000 0.282 107 T C -0.231 174.479 174.700 0.015 0.000 0.980 107 T CA -0.253 61.915 62.100 0.113 0.000 1.012 107 T CB 1.018 69.916 68.868 0.049 0.000 0.936 107 T HN 0.802 nan 8.240 nan 0.000 0.457 108 D N 2.717 122.816 120.400 -0.502 0.000 2.387 108 D HA 0.228 4.868 4.640 -0.000 0.000 0.251 108 D C -1.883 174.149 176.300 -0.446 0.000 1.141 108 D CA -2.300 51.086 54.000 -1.023 0.000 0.987 108 D CB 0.631 40.238 40.800 -1.987 0.000 1.116 108 D HN 0.082 nan 8.370 nan 0.000 0.491 109 P HA -0.112 nan 4.420 nan 0.000 0.221 109 P C 0.877 178.095 177.300 -0.137 0.000 1.141 109 P CA 1.706 64.715 63.100 -0.151 0.000 0.794 109 P CB 0.070 31.707 31.700 -0.105 0.000 0.764 110 S N -3.334 112.255 115.700 -0.185 0.000 2.578 110 S HA 0.440 4.910 4.470 -0.000 0.000 0.231 110 S C 1.375 175.905 174.600 -0.117 0.000 0.994 110 S CA 0.312 58.439 58.200 -0.123 0.000 0.956 110 S CB -0.245 62.891 63.200 -0.106 0.000 0.870 110 S HN 0.242 nan 8.310 nan 0.000 0.494 111 G N 1.221 109.934 108.800 -0.146 0.000 2.184 111 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.206 111 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.206 111 G C -0.110 174.720 174.900 -0.117 0.000 0.995 111 G CA -0.114 44.923 45.100 -0.105 0.000 0.651 111 G HN 0.453 nan 8.290 nan 0.000 0.511 112 I N 1.575 122.035 120.570 -0.183 0.000 2.474 112 I HA 0.424 4.594 4.170 -0.000 0.000 0.287 112 I C 0.750 176.799 176.117 -0.112 0.000 1.048 112 I CA -0.547 60.664 61.300 -0.148 0.000 1.383 112 I CB 1.295 39.189 38.000 -0.175 0.000 1.412 112 I HN -0.108 nan 8.210 nan 0.000 0.531 113 V N 6.063 125.978 119.914 0.002 0.000 2.435 113 V HA 0.331 4.451 4.120 -0.000 0.000 0.290 113 V C 0.208 176.424 176.094 0.204 0.000 1.030 113 V CA -0.798 61.548 62.300 0.076 0.000 0.881 113 V CB 1.974 33.821 31.823 0.040 0.000 0.983 113 V HN 0.604 nan 8.190 nan 0.000 0.445 114 E N 3.442 123.809 120.200 0.277 0.000 2.175 114 E HA 0.399 4.749 4.350 -0.000 0.000 0.278 114 E C -0.946 175.550 176.600 -0.174 0.000 0.969 114 E CA -0.435 56.103 56.400 0.229 0.000 0.796 114 E CB 1.940 31.855 29.700 0.358 0.000 1.104 114 E HN 0.601 nan 8.360 nan 0.000 0.395 115 N N 3.104 121.731 118.700 -0.123 0.000 2.609 115 N HA 0.124 4.864 4.740 -0.000 0.000 0.268 115 N C -1.636 173.681 175.510 -0.322 0.000 1.106 115 N CA -0.192 52.711 53.050 -0.246 0.000 0.823 115 N CB 0.685 39.123 38.487 -0.081 0.000 1.263 115 N HN 0.362 nan 8.380 nan 0.000 0.533 116 E N 0.680 120.662 120.200 -0.363 0.000 2.383 116 E HA 0.373 4.723 4.350 -0.000 0.000 0.275 116 E C -0.947 175.532 176.600 -0.201 0.000 0.918 116 E CA -1.115 55.082 56.400 -0.339 0.000 0.764 116 E CB 2.023 31.548 29.700 -0.292 0.000 1.252 116 E HN 0.005 nan 8.360 nan 0.000 0.449 117 V N 1.340 121.160 119.914 -0.158 0.000 2.368 117 V HA 0.130 4.250 4.120 -0.000 0.000 0.266 117 V C -0.447 175.625 176.094 -0.036 0.000 1.045 117 V CA -0.408 61.834 62.300 -0.096 0.000 0.899 117 V CB 0.753 32.546 31.823 -0.049 0.000 1.006 117 V HN 0.846 nan 8.190 nan 0.000 0.470 118 C N 9.105 128.400 119.300 -0.009 0.000 3.335 118 C HA 0.449 4.909 4.460 -0.000 0.000 0.217 118 C C -2.291 172.798 174.990 0.165 0.000 1.330 118 C CA -2.051 57.028 59.018 0.102 0.000 1.470 118 C CB 0.194 28.029 27.740 0.159 0.000 1.806 118 C HN 0.707 nan 8.230 nan 0.000 0.468 119 P HA 0.108 nan 4.420 nan 0.000 0.265 119 P C -0.440 176.873 177.300 0.022 0.000 1.187 119 P CA 0.710 63.821 63.100 0.018 0.000 0.766 119 P CB 0.774 32.496 31.700 0.037 0.000 0.820 120 V N 3.555 123.361 119.914 -0.180 0.000 2.581 120 V HA 0.491 4.611 4.120 -0.000 0.000 0.303 120 V C 0.097 176.009 176.094 -0.302 0.000 1.041 120 V CA -0.268 62.020 62.300 -0.020 0.000 0.907 120 V CB 0.840 32.705 31.823 0.070 0.000 0.994 120 V HN 0.363 nan 8.190 nan 0.000 0.442 121 F N 1.192 121.255 119.950 0.189 0.000 2.631 121 F HA 0.911 5.438 4.527 -0.000 0.000 0.328 121 F C 0.301 176.162 175.800 0.101 0.000 1.067 121 F CA -0.801 57.270 58.000 0.117 0.000 0.969 121 F CB 2.026 41.082 39.000 0.094 0.000 1.332 121 F HN 0.628 nan 8.300 nan 0.000 0.490 122 A N 0.569 123.474 122.820 0.142 0.000 2.475 122 A HA 1.006 5.326 4.320 -0.000 0.000 0.301 122 A C -1.450 176.013 177.584 -0.203 0.000 1.059 122 A CA -0.289 51.655 52.037 -0.154 0.000 0.710 122 A CB 1.611 20.182 19.000 -0.715 0.000 1.288 122 A HN 1.427 nan 8.150 nan 0.000 0.408 123 A N 1.127 123.895 122.820 -0.088 0.000 2.586 123 A HA 0.825 5.145 4.320 -0.000 0.000 0.290 123 A C -1.297 176.515 177.584 0.381 0.000 1.086 123 A CA -0.794 51.363 52.037 0.199 0.000 0.665 123 A CB 1.096 20.200 19.000 0.173 0.000 1.279 123 A HN 0.699 nan 8.150 nan 0.000 0.423 124 R N 0.998 121.741 120.500 0.404 0.000 2.474 124 R HA 0.579 4.919 4.340 -0.000 0.000 0.295 124 R C -0.269 176.178 176.300 0.246 0.000 0.980 124 R CA -0.129 56.189 56.100 0.363 0.000 0.934 124 R CB 1.415 31.886 30.300 0.286 0.000 1.101 124 R HN 0.951 nan 8.270 nan 0.000 0.469 125 T N -1.679 113.020 114.554 0.242 0.000 2.897 125 T HA 0.212 4.562 4.350 -0.000 0.000 0.294 125 T C 1.058 175.832 174.700 0.124 0.000 1.004 125 T CA -0.494 61.719 62.100 0.188 0.000 1.106 125 T CB 1.104 70.123 68.868 0.252 0.000 0.949 125 T HN 0.669 nan 8.240 nan 0.000 0.520 126 T N -2.093 112.518 114.554 0.095 0.000 3.111 126 T HA 0.393 4.743 4.350 -0.000 0.000 0.284 126 T C 0.518 175.248 174.700 0.051 0.000 0.983 126 T CA -0.034 62.104 62.100 0.064 0.000 0.900 126 T CB -0.243 68.659 68.868 0.056 0.000 1.132 126 T HN 0.921 nan 8.240 nan 0.000 0.531 127 S N 0.366 116.103 115.700 0.062 0.000 2.697 127 S HA 0.871 5.341 4.470 -0.000 0.000 0.289 127 S C -0.069 174.573 174.600 0.069 0.000 1.149 127 S CA -0.660 57.572 58.200 0.053 0.000 0.850 127 S CB 1.273 64.501 63.200 0.045 0.000 1.151 127 S HN 0.609 nan 8.310 nan 0.000 0.491 128 A N 0.629 123.485 122.820 0.061 0.000 2.366 128 A HA 0.589 4.909 4.320 -0.000 0.000 0.250 128 A C 0.103 177.732 177.584 0.075 0.000 1.099 128 A CA -0.567 51.518 52.037 0.079 0.000 0.794 128 A CB -0.441 18.597 19.000 0.063 0.000 1.056 128 A HN 0.814 nan 8.150 nan 0.000 0.499 129 L N 0.567 121.837 121.223 0.079 0.000 2.375 129 L HA 0.320 4.660 4.340 -0.000 0.000 0.271 129 L C 0.048 176.904 176.870 -0.024 0.000 1.107 129 L CA -0.254 54.582 54.840 -0.006 0.000 0.806 129 L CB 0.655 42.645 42.059 -0.115 0.000 1.146 129 L HN 0.605 nan 8.230 nan 0.000 0.447 130 Q N 3.789 123.557 119.800 -0.053 0.000 2.932 130 Q HA 0.370 4.710 4.340 -0.000 0.000 0.248 130 Q C -0.610 175.333 176.000 -0.095 0.000 0.982 130 Q CA -0.574 55.200 55.803 -0.049 0.000 0.730 130 Q CB 1.649 30.373 28.738 -0.024 0.000 1.249 130 Q HN 0.458 nan 8.270 nan 0.000 0.476 131 I N 1.792 122.285 120.570 -0.128 0.000 2.775 131 I HA -0.085 4.085 4.170 -0.000 0.000 0.290 131 I C 0.903 176.940 176.117 -0.133 0.000 1.203 131 I CA 0.342 61.543 61.300 -0.165 0.000 1.433 131 I CB 0.015 37.923 38.000 -0.153 0.000 1.354 131 I HN 0.320 nan 8.210 nan 0.000 0.579 132 N N 5.818 124.409 118.700 -0.182 0.000 2.462 132 N HA 0.077 4.817 4.740 -0.000 0.000 0.242 132 N C 0.494 175.904 175.510 -0.167 0.000 1.010 132 N CA -0.253 52.672 53.050 -0.208 0.000 0.939 132 N CB 0.711 38.964 38.487 -0.390 0.000 1.127 132 N HN 0.306 nan 8.380 nan 0.000 0.509 133 D N 1.392 121.728 120.400 -0.107 0.000 2.263 133 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 133 D C 0.375 176.630 176.300 -0.074 0.000 0.971 133 D CA 1.066 55.021 54.000 -0.076 0.000 0.867 133 D CB 0.281 41.054 40.800 -0.045 0.000 0.929 133 D HN 0.592 nan 8.370 nan 0.000 0.492 134 D N 0.239 120.590 120.400 -0.083 0.000 2.363 134 D HA -0.053 4.587 4.640 -0.000 0.000 0.220 134 D C 1.497 177.761 176.300 -0.060 0.000 0.994 134 D CA 0.530 54.501 54.000 -0.049 0.000 0.890 134 D CB 0.389 41.182 40.800 -0.012 0.000 0.906 134 D HN 0.309 nan 8.370 nan 0.000 0.530 135 E N -0.270 119.858 120.200 -0.120 0.000 2.367 135 E HA 0.122 4.472 4.350 -0.000 0.000 0.204 135 E C 0.233 176.769 176.600 -0.105 0.000 0.840 135 E CA 0.281 56.616 56.400 -0.108 0.000 1.051 135 E CB 1.659 31.246 29.700 -0.189 0.000 1.051 135 E HN -0.025 nan 8.360 nan 0.000 0.509 136 V N 3.601 123.438 119.914 -0.128 0.000 2.483 136 V HA 0.203 4.323 4.120 -0.000 0.000 0.297 136 V C 0.833 176.857 176.094 -0.116 0.000 1.027 136 V CA -0.226 61.994 62.300 -0.133 0.000 0.855 136 V CB 1.558 33.291 31.823 -0.149 0.000 0.995 136 V HN 0.212 nan 8.190 nan 0.000 0.424 137 M N 0.741 120.254 119.600 -0.145 0.000 2.465 137 M HA 0.513 4.992 4.480 -0.000 0.000 0.249 137 M C -0.060 176.165 176.300 -0.126 0.000 1.130 137 M CA 0.777 56.002 55.300 -0.125 0.000 1.067 137 M CB 0.570 33.086 32.600 -0.139 0.000 1.394 137 M HN 0.570 nan 8.290 nan 0.000 0.483 138 D N 0.086 120.384 120.400 -0.170 0.000 2.694 138 D HA 0.417 5.057 4.640 -0.000 0.000 0.260 138 D C -1.883 174.412 176.300 -0.009 0.000 1.250 138 D CA -0.321 53.613 54.000 -0.109 0.000 0.763 138 D CB 1.455 42.125 40.800 -0.217 0.000 1.311 138 D HN 0.307 nan 8.370 nan 0.000 0.420 139 Y N -0.520 119.792 120.300 0.019 0.000 2.750 139 Y HA 0.740 5.290 4.550 0.000 0.000 0.335 139 Y C -1.779 174.205 175.900 0.140 0.000 1.252 139 Y CA -0.892 57.258 58.100 0.084 0.000 1.064 139 Y CB 1.185 39.557 38.460 -0.146 0.000 1.321 139 Y HN 0.341 nan 8.280 nan 0.000 0.451 140 Q N 0.487 120.334 119.800 0.078 0.000 2.353 140 Q HA 0.404 4.744 4.340 -0.000 0.000 0.275 140 Q C -2.560 173.402 176.000 -0.064 0.000 1.029 140 Q CA -0.544 55.209 55.803 -0.084 0.000 0.848 140 Q CB 1.817 30.497 28.738 -0.098 0.000 1.390 140 Q HN 0.757 nan 8.270 nan 0.000 0.401 141 W N 3.168 124.522 121.300 0.090 0.000 2.331 141 W HA 0.630 5.290 4.660 0.000 0.000 0.306 141 W C -0.591 175.941 176.519 0.022 0.000 1.162 141 W CA -0.294 57.097 57.345 0.077 0.000 1.232 141 W CB 1.079 30.596 29.460 0.095 0.000 1.235 141 W HN 0.521 nan 8.180 nan 0.000 0.479 142 C N 2.285 121.740 119.300 0.259 0.000 2.889 142 C HA 0.358 4.818 4.460 -0.000 0.000 0.307 142 C C -0.380 174.691 174.990 0.134 0.000 1.251 142 C CA -0.998 58.096 59.018 0.128 0.000 1.593 142 C CB 1.708 29.466 27.740 0.029 0.000 2.104 142 C HN 0.441 nan 8.230 nan 0.000 0.476 143 D N 1.336 121.787 120.400 0.085 0.000 2.351 143 D HA 0.201 4.841 4.640 -0.000 0.000 0.251 143 D C 0.863 177.193 176.300 0.050 0.000 1.137 143 D CA -0.320 53.727 54.000 0.079 0.000 0.879 143 D CB 0.801 41.629 40.800 0.046 0.000 1.181 143 D HN 0.440 nan 8.370 nan 0.000 0.448 144 L N 3.585 124.866 121.223 0.096 0.000 2.043 144 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 144 L C 1.957 178.787 176.870 -0.067 0.000 1.075 144 L CA 2.073 56.957 54.840 0.074 0.000 0.752 144 L CB -0.691 41.473 42.059 0.174 0.000 0.891 144 L HN 0.492 nan 8.230 nan 0.000 0.432 145 A N -0.711 122.036 122.820 -0.122 0.000 1.883 145 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 145 A C 2.011 179.280 177.584 -0.526 0.000 1.186 145 A CA 1.992 53.824 52.037 -0.342 0.000 0.624 145 A CB -0.941 17.897 19.000 -0.270 0.000 0.822 145 A HN 0.553 nan 8.150 nan 0.000 0.444 146 D N -0.241 120.018 120.400 -0.235 0.000 2.104 146 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 146 D C 2.073 178.301 176.300 -0.120 0.000 0.994 146 D CA 1.610 55.545 54.000 -0.109 0.000 0.830 146 D CB -0.655 40.128 40.800 -0.028 0.000 0.959 146 D HN 0.209 nan 8.370 nan 0.000 0.452 147 V N 1.045 120.881 119.914 -0.130 0.000 2.332 147 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 147 V C 2.606 178.567 176.094 -0.222 0.000 1.055 147 V CA 1.157 63.356 62.300 -0.167 0.000 1.038 147 V CB -0.426 31.329 31.823 -0.113 0.000 0.651 147 V HN 0.210 nan 8.190 nan 0.000 0.450 148 L N -1.004 120.097 121.223 -0.202 0.000 2.156 148 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 148 L C 2.412 179.218 176.870 -0.107 0.000 1.095 148 L CA 1.532 56.261 54.840 -0.186 0.000 0.770 148 L CB -0.708 41.239 42.059 -0.186 0.000 0.914 148 L HN 0.464 nan 8.230 nan 0.000 0.439 149 H N -1.018 117.996 119.070 -0.094 0.000 2.395 149 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 149 H C 2.309 177.582 175.328 -0.092 0.000 1.070 149 H CA 0.595 56.597 56.048 -0.077 0.000 1.356 149 H CB 0.011 29.743 29.762 -0.050 0.000 1.401 149 H HN 0.361 nan 8.280 nan 0.000 0.524 150 G N 0.695 109.493 108.800 -0.004 0.000 2.408 150 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 150 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 150 G C 1.628 176.474 174.900 -0.089 0.000 1.150 150 G CA 0.536 45.628 45.100 -0.013 0.000 0.776 150 G HN 0.278 nan 8.290 nan 0.000 0.542 151 I N 0.776 121.146 120.570 -0.333 0.000 2.226 151 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 151 I C 2.418 178.448 176.117 -0.146 0.000 1.100 151 I CA 1.576 62.643 61.300 -0.388 0.000 1.374 151 I CB -0.161 37.563 38.000 -0.460 0.000 1.057 151 I HN 0.178 nan 8.210 nan 0.000 0.413 152 D N 0.844 121.192 120.400 -0.087 0.000 2.097 152 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 152 D C 2.155 178.444 176.300 -0.019 0.000 0.989 152 D CA 1.600 55.582 54.000 -0.031 0.000 0.827 152 D CB 0.102 40.906 40.800 0.007 0.000 0.966 152 D HN 0.297 nan 8.370 nan 0.000 0.456 153 A N -0.835 121.972 122.820 -0.023 0.000 1.897 153 A HA 0.063 4.383 4.320 -0.000 0.000 0.215 153 A C 1.416 178.960 177.584 -0.067 0.000 1.181 153 A CA 1.711 53.738 52.037 -0.017 0.000 0.620 153 A CB -0.269 18.724 19.000 -0.012 0.000 0.821 153 A HN 0.387 nan 8.150 nan 0.000 0.443 154 T N -3.893 110.539 114.554 -0.204 0.000 3.418 154 T HA 0.413 4.763 4.350 -0.000 0.000 0.315 154 T C -2.111 172.153 174.700 -0.726 0.000 1.447 154 T CA -1.018 60.660 62.100 -0.704 0.000 1.641 154 T CB 1.450 69.673 68.868 -1.075 0.000 0.904 154 T HN 0.143 nan 8.240 nan 0.000 0.640 155 P HA -0.068 nan 4.420 nan 0.000 0.222 155 P C 1.578 178.885 177.300 0.011 0.000 1.147 155 P CA 0.786 63.860 63.100 -0.044 0.000 0.790 155 P CB -0.210 31.506 31.700 0.027 0.000 0.780 156 W N -0.496 120.880 121.300 0.127 0.000 2.825 156 W HA 0.348 5.008 4.660 -0.001 0.000 0.243 156 W C 1.049 177.566 176.519 -0.003 0.000 1.293 156 W CA 0.371 57.759 57.345 0.071 0.000 1.403 156 W CB -1.357 28.135 29.460 0.053 0.000 1.134 156 W HN -0.060 nan 8.180 nan 0.000 0.666 157 A N -0.075 122.552 122.820 -0.323 0.000 2.275 157 A HA 0.347 4.667 4.320 -0.000 0.000 0.212 157 A C -0.097 177.042 177.584 -0.741 0.000 1.201 157 A CA 0.108 51.830 52.037 -0.526 0.000 0.843 157 A CB -0.504 17.882 19.000 -1.024 0.000 0.873 157 A HN 0.156 nan 8.150 nan 0.000 0.492 158 F N -0.941 118.945 119.950 -0.107 0.000 2.631 158 F HA 0.465 4.992 4.527 0.001 0.000 0.328 158 F C 0.917 176.557 175.800 -0.267 0.000 1.067 158 F CA -0.802 57.105 58.000 -0.155 0.000 0.969 158 F CB 1.092 39.961 39.000 -0.219 0.000 1.332 158 F HN -0.014 nan 8.300 nan 0.000 0.490 159 S N 0.977 116.473 115.700 -0.340 0.000 2.558 159 S HA 0.090 4.560 4.470 -0.000 0.000 0.288 159 S C -2.042 172.119 174.600 -0.732 0.000 1.318 159 S CA -0.798 56.846 58.200 -0.926 0.000 1.056 159 S CB 0.713 62.629 63.200 -2.140 0.000 0.853 159 S HN 0.401 nan 8.310 nan 0.000 0.505 160 P HA -0.060 nan 4.420 nan 0.000 0.216 160 P C 1.291 178.464 177.300 -0.211 0.000 1.150 160 P CA 1.371 64.374 63.100 -0.160 0.000 0.837 160 P CB -0.230 31.539 31.700 0.115 0.000 0.786 161 W N -0.953 120.106 121.300 -0.403 0.000 2.467 161 W HA 0.083 4.743 4.660 -0.000 0.000 0.275 161 W C 2.154 178.481 176.519 -0.320 0.000 1.239 161 W CA 0.435 57.487 57.345 -0.489 0.000 1.266 161 W CB -1.544 27.371 29.460 -0.908 0.000 1.112 161 W HN -0.170 nan 8.180 nan 0.000 0.576 162 M N 1.078 120.255 119.600 -0.704 0.000 2.117 162 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 162 M C 1.737 177.980 176.300 -0.095 0.000 1.065 162 M CA 2.125 57.222 55.300 -0.339 0.000 1.114 162 M CB -0.423 31.859 32.600 -0.530 0.000 1.361 162 M HN 0.012 nan 8.290 nan 0.000 0.408 163 V N 1.111 120.924 119.914 -0.168 0.000 2.261 163 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 163 V C 2.424 178.500 176.094 -0.031 0.000 1.047 163 V CA 2.274 64.518 62.300 -0.093 0.000 1.015 163 V CB -0.709 31.078 31.823 -0.060 0.000 0.642 163 V HN 0.561 nan 8.190 nan 0.000 0.446 164 M N -0.696 118.908 119.600 0.007 0.000 2.108 164 M HA -0.265 4.215 4.480 -0.000 0.000 0.261 164 M C 2.351 178.653 176.300 0.005 0.000 1.066 164 M CA 1.992 57.341 55.300 0.082 0.000 1.107 164 M CB -0.462 32.291 32.600 0.257 0.000 1.356 164 M HN 0.363 nan 8.290 nan 0.000 0.406 165 Q N -0.224 119.501 119.800 -0.125 0.000 2.079 165 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 165 Q C 2.258 178.170 176.000 -0.146 0.000 0.974 165 Q CA 1.493 57.219 55.803 -0.129 0.000 0.840 165 Q CB -0.316 28.372 28.738 -0.084 0.000 0.898 165 Q HN 0.591 nan 8.270 nan 0.000 0.430 166 A N 1.061 123.816 122.820 -0.109 0.000 1.972 166 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 166 A C 2.176 179.650 177.584 -0.184 0.000 1.169 166 A CA 1.759 53.664 52.037 -0.220 0.000 0.635 166 A CB -0.688 18.257 19.000 -0.090 0.000 0.810 166 A HN 0.491 nan 8.150 nan 0.000 0.446 167 T N -2.360 112.125 114.554 -0.115 0.000 3.107 167 T HA 0.071 4.421 4.350 -0.000 0.000 0.249 167 T C 0.527 175.160 174.700 -0.111 0.000 1.096 167 T CA -0.031 62.013 62.100 -0.093 0.000 1.012 167 T CB -0.553 68.291 68.868 -0.041 0.000 0.977 167 T HN 0.400 nan 8.240 nan 0.000 0.527 168 N N 1.859 120.455 118.700 -0.174 0.000 2.442 168 N HA 0.077 4.817 4.740 -0.000 0.000 0.265 168 N C 1.241 176.585 175.510 -0.278 0.000 1.138 168 N CA -0.249 52.633 53.050 -0.280 0.000 0.956 168 N CB 0.817 38.933 38.487 -0.617 0.000 1.067 168 N HN 0.241 nan 8.380 nan 0.000 0.474 169 R N 3.005 123.379 120.500 -0.210 0.000 2.096 169 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 169 R C 0.687 176.872 176.300 -0.190 0.000 1.139 169 R CA 1.835 57.834 56.100 -0.167 0.000 0.952 169 R CB 0.191 30.419 30.300 -0.119 0.000 0.854 169 R HN 0.606 nan 8.270 nan 0.000 0.436 170 E N -0.022 120.040 120.200 -0.231 0.000 2.072 170 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 170 E C 1.796 178.263 176.600 -0.221 0.000 0.982 170 E CA 1.303 57.586 56.400 -0.196 0.000 0.803 170 E CB -0.318 29.276 29.700 -0.177 0.000 0.755 170 E HN 0.417 nan 8.360 nan 0.000 0.453 171 A N 1.067 123.692 122.820 -0.325 0.000 1.873 171 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 171 A C 2.195 179.597 177.584 -0.303 0.000 1.193 171 A CA 2.118 53.967 52.037 -0.314 0.000 0.629 171 A CB -0.612 18.160 19.000 -0.381 0.000 0.826 171 A HN 0.182 nan 8.150 nan 0.000 0.447 172 R N 0.148 120.473 120.500 -0.292 0.000 2.091 172 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 172 R C 1.990 178.179 176.300 -0.185 0.000 1.136 172 R CA 2.017 57.963 56.100 -0.256 0.000 0.959 172 R CB -0.256 29.920 30.300 -0.206 0.000 0.856 172 R HN 0.608 nan 8.270 nan 0.000 0.437 173 K N -0.551 119.758 120.400 -0.151 0.000 2.211 173 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 173 K C 2.127 178.672 176.600 -0.090 0.000 1.050 173 K CA 0.724 56.946 56.287 -0.108 0.000 0.945 173 K CB -0.003 32.442 32.500 -0.091 0.000 0.732 173 K HN 0.017 nan 8.250 nan 0.000 0.451 174 R N 1.225 121.665 120.500 -0.101 0.000 2.073 174 R HA 0.041 4.381 4.340 -0.000 0.000 0.229 174 R C 2.253 178.542 176.300 -0.017 0.000 1.120 174 R CA 0.990 57.072 56.100 -0.029 0.000 0.967 174 R CB -0.953 29.326 30.300 -0.034 0.000 0.862 174 R HN 0.216 nan 8.270 nan 0.000 0.436 175 L N 0.347 121.487 121.223 -0.137 0.000 2.013 175 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 175 L C 2.300 179.108 176.870 -0.103 0.000 1.073 175 L CA 1.670 56.445 54.840 -0.108 0.000 0.753 175 L CB -0.649 41.310 42.059 -0.167 0.000 0.890 175 L HN 0.121 nan 8.230 nan 0.000 0.432 176 S N 0.001 115.654 115.700 -0.079 0.000 2.374 176 S HA -0.238 4.232 4.470 -0.000 0.000 0.227 176 S C 2.183 176.727 174.600 -0.095 0.000 1.037 176 S CA 1.329 59.489 58.200 -0.066 0.000 1.024 176 S CB -0.440 62.720 63.200 -0.068 0.000 0.861 176 S HN 0.523 nan 8.310 nan 0.000 0.456 177 A N 0.416 123.182 122.820 -0.091 0.000 2.024 177 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 177 A C 1.644 179.073 177.584 -0.259 0.000 1.164 177 A CA 1.214 53.165 52.037 -0.144 0.000 0.643 177 A CB -0.731 18.192 19.000 -0.128 0.000 0.806 177 A HN 0.489 nan 8.150 nan 0.000 0.451 178 F N 0.518 120.176 119.950 -0.487 0.000 2.811 178 F HA -0.005 4.522 4.527 0.000 0.000 0.301 178 F C 2.442 177.908 175.800 -0.557 0.000 1.151 178 F CA 1.336 58.910 58.000 -0.709 0.000 1.412 178 F CB -0.170 37.955 39.000 -1.459 0.000 1.113 178 F HN 0.338 nan 8.300 nan 0.000 0.579 179 T N -2.894 111.547 114.554 -0.189 0.000 3.113 179 T HA -0.074 4.276 4.350 -0.000 0.000 0.256 179 T C 0.963 175.654 174.700 -0.015 0.000 1.131 179 T CA -0.098 62.006 62.100 0.007 0.000 1.074 179 T CB -0.261 68.636 68.868 0.049 0.000 0.944 179 T HN 0.253 nan 8.240 nan 0.000 0.516 180 Q N 1.073 120.821 119.800 -0.087 0.000 2.361 180 Q HA 0.230 4.570 4.340 -0.000 0.000 0.276 180 Q C -0.444 175.524 176.000 -0.054 0.000 1.022 180 Q CA -0.359 55.398 55.803 -0.078 0.000 0.898 180 Q CB 0.515 29.181 28.738 -0.119 0.000 1.246 180 Q HN 0.549 nan 8.270 nan 0.000 0.410 181 L N 4.473 125.674 121.223 -0.036 0.000 2.410 181 L HA 0.167 4.507 4.340 -0.000 0.000 0.273 181 L C -0.541 176.305 176.870 -0.041 0.000 1.144 181 L CA 0.583 55.406 54.840 -0.027 0.000 0.863 181 L CB 0.235 42.280 42.059 -0.023 0.000 1.140 181 L HN 0.536 nan 8.230 nan 0.000 0.463 182 K N 6.041 126.420 120.400 -0.035 0.000 2.578 182 K HA 0.432 4.752 4.320 -0.000 0.000 0.250 182 K C -1.060 175.524 176.600 -0.026 0.000 0.955 182 K CA -0.624 55.639 56.287 -0.040 0.000 0.825 182 K CB 1.553 34.021 32.500 -0.054 0.000 1.151 182 K HN 0.554 nan 8.250 nan 0.000 0.432 183 L N 0.000 121.207 121.223 -0.026 0.000 2.949 183 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 183 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 183 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502