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 2hl4_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASF 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.368 175.328 0.066 0.000 0.993 3 H CA 0.000 56.064 56.048 0.026 0.000 1.023 3 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 4 H N 2.495 121.469 119.070 -0.161 0.000 2.615 4 H HA 0.066 4.592 4.556 -0.051 0.000 0.363 4 H C 0.233 175.440 175.328 -0.203 0.000 1.148 4 H CA 0.045 56.008 56.048 -0.141 0.000 1.401 4 H CB 0.679 30.330 29.762 -0.185 0.000 1.461 4 H HN 0.664 nan 8.280 nan 0.000 0.588 5 W N 3.760 124.863 121.300 -0.330 0.000 2.148 5 W HA 0.430 5.060 4.660 -0.050 0.000 0.347 5 W C -0.693 175.857 176.519 0.051 0.000 1.288 5 W CA -0.025 57.234 57.345 -0.143 0.000 1.252 5 W CB -0.190 29.042 29.460 -0.381 0.000 1.156 5 W HN 0.665 nan 8.180 nan 0.000 0.580 6 G N 1.389 110.350 108.800 0.269 0.000 2.694 6 G HA2 0.383 4.290 3.960 -0.089 0.000 0.246 6 G HA3 0.383 4.290 3.960 -0.089 0.000 0.246 6 G C -1.859 173.026 174.900 -0.024 0.000 1.205 6 G CA -0.756 44.300 45.100 -0.073 0.000 0.891 6 G HN 0.469 nan 8.290 nan 0.000 0.515 7 Y N 0.884 121.173 120.300 -0.018 0.000 2.719 7 Y HA 0.486 4.975 4.550 -0.102 0.000 0.251 7 Y C 1.363 177.207 175.900 -0.095 0.000 1.159 7 Y CA -0.157 57.931 58.100 -0.020 0.000 1.166 7 Y CB 1.068 39.501 38.460 -0.045 0.000 1.219 7 Y HN 0.658 nan 8.280 nan 0.000 0.551 8 G N -0.030 108.778 108.800 0.013 0.000 2.537 8 G HA2 0.181 4.087 3.960 -0.089 0.000 0.297 8 G HA3 0.181 4.087 3.960 -0.089 0.000 0.297 8 G C 0.747 175.653 174.900 0.011 0.000 1.310 8 G CA -0.396 44.715 45.100 0.018 0.000 1.027 8 G HN 0.100 nan 8.290 nan 0.000 0.505 9 K N -1.013 119.383 120.400 -0.006 0.000 2.097 9 K HA -0.097 4.170 4.320 -0.089 0.000 0.206 9 K C 1.796 178.264 176.600 -0.219 0.000 1.049 9 K CA 1.760 57.966 56.287 -0.136 0.000 0.933 9 K CB -0.266 32.090 32.500 -0.240 0.000 0.717 9 K HN 0.606 nan 8.250 nan 0.000 0.442 10 H N -1.287 117.790 119.070 0.012 0.000 2.586 10 H HA 0.211 4.712 4.556 -0.091 0.000 0.273 10 H C 0.116 175.195 175.328 -0.414 0.000 0.997 10 H CA 0.545 56.487 56.048 -0.176 0.000 1.177 10 H CB 0.295 30.046 29.762 -0.018 0.000 1.471 10 H HN 0.370 nan 8.280 nan 0.000 0.538 11 N N -0.599 118.045 118.700 -0.094 0.000 2.081 11 N HA 0.091 4.778 4.740 -0.089 0.000 0.230 11 N C 0.744 176.370 175.510 0.193 0.000 1.351 11 N CA 0.235 53.261 53.050 -0.041 0.000 0.840 11 N CB -0.059 38.299 38.487 -0.214 0.000 1.189 11 N HN 0.156 nan 8.380 nan 0.000 0.503 12 G N 1.480 110.352 108.800 0.120 0.000 2.570 12 G HA2 0.282 4.188 3.960 -0.089 0.000 0.276 12 G HA3 0.282 4.188 3.960 -0.089 0.000 0.276 12 G C -1.453 173.053 174.900 -0.657 0.000 1.346 12 G CA -0.982 44.058 45.100 -0.100 0.000 1.034 12 G HN -0.070 nan 8.290 nan 0.000 0.512 13 P HA -0.141 nan 4.420 nan 0.000 0.218 13 P C 1.498 178.310 177.300 -0.815 0.000 1.152 13 P CA 1.223 63.267 63.100 -1.759 0.000 0.857 13 P CB 0.227 31.267 31.700 -1.100 0.000 0.787 14 E N -2.152 117.772 120.200 -0.460 0.000 2.482 14 E HA -0.118 4.179 4.350 -0.089 0.000 0.196 14 E C 1.517 178.008 176.600 -0.182 0.000 1.047 14 E CA 0.847 57.082 56.400 -0.275 0.000 0.869 14 E CB -0.622 28.900 29.700 -0.296 0.000 0.836 14 E HN 0.545 nan 8.360 nan 0.000 0.520 15 H N -1.934 117.107 119.070 -0.048 0.000 2.639 15 H HA 0.022 4.525 4.556 -0.088 0.000 0.267 15 H C 1.257 176.678 175.328 0.156 0.000 0.958 15 H CA -0.009 56.082 56.048 0.071 0.000 1.221 15 H CB 0.168 30.002 29.762 0.120 0.000 1.446 15 H HN 0.196 nan 8.280 nan 0.000 0.512 16 W N 2.001 123.387 121.300 0.143 0.000 2.325 16 W HA -0.183 4.424 4.660 -0.088 0.000 0.299 16 W C 2.454 179.045 176.519 0.120 0.000 1.215 16 W CA 1.532 58.955 57.345 0.130 0.000 1.244 16 W CB -1.355 28.122 29.460 0.028 0.000 1.140 16 W HN 0.580 nan 8.180 nan 0.000 0.523 17 H N -0.695 118.552 119.070 0.296 0.000 2.489 17 H HA -0.058 4.445 4.556 -0.088 0.000 0.295 17 H C 1.839 177.233 175.328 0.111 0.000 1.082 17 H CA 1.925 58.078 56.048 0.177 0.000 1.295 17 H CB -0.661 29.158 29.762 0.095 0.000 1.380 17 H HN 0.049 nan 8.280 nan 0.000 0.548 18 K N 0.039 120.130 120.400 -0.515 0.000 2.057 18 K HA -0.110 4.156 4.320 -0.089 0.000 0.206 18 K C 1.278 177.756 176.600 -0.205 0.000 1.050 18 K CA 1.528 57.611 56.287 -0.339 0.000 0.935 18 K CB 0.119 32.446 32.500 -0.288 0.000 0.715 18 K HN 0.383 nan 8.250 nan 0.000 0.439 19 D N -0.828 119.418 120.400 -0.258 0.000 2.327 19 D HA 0.026 4.613 4.640 -0.089 0.000 0.205 19 D C -0.319 175.432 176.300 -0.914 0.000 0.989 19 D CA 0.701 54.345 54.000 -0.595 0.000 0.873 19 D CB 0.435 40.752 40.800 -0.804 0.000 0.955 19 D HN 0.027 nan 8.370 nan 0.000 0.515 20 F N -0.124 119.798 119.950 -0.047 0.000 2.686 20 F HA 0.312 4.784 4.527 -0.091 0.000 0.365 20 F C -1.851 173.964 175.800 0.024 0.000 1.196 20 F CA -2.102 55.869 58.000 -0.047 0.000 1.198 20 F CB 1.867 40.790 39.000 -0.129 0.000 1.454 20 F HN -0.249 nan 8.300 nan 0.000 0.539 21 P HA -0.226 nan 4.420 nan 0.000 0.218 21 P C 1.968 179.348 177.300 0.133 0.000 1.146 21 P CA 1.129 64.306 63.100 0.128 0.000 0.813 21 P CB 0.325 32.066 31.700 0.069 0.000 0.778 22 I N -0.547 120.099 120.570 0.128 0.000 2.850 22 I HA -0.141 3.975 4.170 -0.089 0.000 0.266 22 I C 1.837 178.022 176.117 0.113 0.000 1.257 22 I CA 0.439 61.800 61.300 0.102 0.000 1.465 22 I CB -1.005 37.046 38.000 0.085 0.000 1.091 22 I HN -0.155 nan 8.210 nan 0.000 0.467 23 A N -0.167 122.749 122.820 0.161 0.000 2.076 23 A HA -0.191 4.076 4.320 -0.089 0.000 0.220 23 A C 2.046 179.700 177.584 0.117 0.000 1.160 23 A CA 1.437 53.578 52.037 0.173 0.000 0.653 23 A CB -0.472 18.695 19.000 0.278 0.000 0.801 23 A HN 0.502 nan 8.150 nan 0.000 0.455 24 K N -0.086 120.369 120.400 0.092 0.000 2.576 24 K HA 0.244 4.511 4.320 -0.089 0.000 0.209 24 K C 0.911 177.534 176.600 0.039 0.000 1.049 24 K CA 0.060 56.370 56.287 0.039 0.000 1.140 24 K CB 0.568 33.069 32.500 0.001 0.000 0.871 24 K HN 0.390 nan 8.250 nan 0.000 0.479 25 G N 0.874 109.708 108.800 0.057 0.000 2.631 25 G HA2 -0.050 3.856 3.960 -0.089 0.000 0.271 25 G HA3 -0.050 3.856 3.960 -0.089 0.000 0.271 25 G C 0.542 175.472 174.900 0.049 0.000 1.302 25 G CA -0.319 44.812 45.100 0.053 0.000 1.002 25 G HN 0.116 nan 8.290 nan 0.000 0.519 26 E N -0.586 119.645 120.200 0.051 0.000 2.442 26 E HA -0.007 4.290 4.350 -0.089 0.000 0.195 26 E C 1.218 177.863 176.600 0.074 0.000 1.030 26 E CA 0.314 56.745 56.400 0.052 0.000 0.869 26 E CB 0.290 30.017 29.700 0.045 0.000 0.857 26 E HN 0.645 nan 8.360 nan 0.000 0.505 27 R N 0.376 120.932 120.500 0.093 0.000 2.638 27 R HA 0.265 4.552 4.340 -0.089 0.000 0.269 27 R C -0.178 176.221 176.300 0.164 0.000 1.393 27 R CA -0.416 55.767 56.100 0.138 0.000 1.531 27 R CB 0.316 30.701 30.300 0.140 0.000 1.327 27 R HN -0.238 nan 8.270 nan 0.000 0.709 28 Q N 0.895 120.776 119.800 0.135 0.000 2.260 28 Q HA 0.421 4.707 4.340 -0.089 0.000 0.242 28 Q C -0.435 175.654 176.000 0.149 0.000 0.932 28 Q CA -0.158 55.725 55.803 0.133 0.000 0.891 28 Q CB 2.124 30.916 28.738 0.091 0.000 1.222 28 Q HN 0.373 nan 8.270 nan 0.000 0.453 29 S N 1.922 117.703 115.700 0.135 0.000 2.599 29 S HA 0.652 5.068 4.470 -0.089 0.000 0.294 29 S C -2.354 172.210 174.600 -0.060 0.000 1.094 29 S CA -1.118 57.096 58.200 0.024 0.000 0.931 29 S CB 2.118 65.320 63.200 0.004 0.000 1.093 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 P HA 0.494 nan 4.420 nan 0.000 0.289 30 P C -0.951 176.153 177.300 -0.325 0.000 1.299 30 P CA -0.398 62.326 63.100 -0.627 0.000 0.766 30 P CB 0.538 31.686 31.700 -0.920 0.000 1.226 31 V N -4.558 115.156 119.914 -0.333 0.000 3.159 31 V HA 0.551 4.617 4.120 -0.089 0.000 0.308 31 V C -0.905 175.108 176.094 -0.135 0.000 1.190 31 V CA -1.095 61.075 62.300 -0.217 0.000 1.037 31 V CB 1.447 33.051 31.823 -0.365 0.000 1.060 31 V HN 0.443 nan 8.190 nan 0.000 0.437 32 D N 0.863 121.186 120.400 -0.128 0.000 2.304 32 D HA 0.448 5.035 4.640 -0.089 0.000 0.250 32 D C -0.382 175.821 176.300 -0.162 0.000 1.107 32 D CA -0.146 53.793 54.000 -0.103 0.000 0.885 32 D CB 0.993 41.740 40.800 -0.089 0.000 1.192 32 D HN 0.654 nan 8.370 nan 0.000 0.436 33 I N 3.614 124.068 120.570 -0.193 0.000 2.287 33 I HA 0.116 4.232 4.170 -0.089 0.000 0.290 33 I C 0.221 176.135 176.117 -0.337 0.000 1.069 33 I CA -0.475 60.614 61.300 -0.351 0.000 1.237 33 I CB 0.872 38.514 38.000 -0.597 0.000 1.418 33 I HN 0.366 nan 8.210 nan 0.000 0.481 34 D N 5.773 126.035 120.400 -0.231 0.000 2.374 34 D HA 0.005 4.592 4.640 -0.089 0.000 0.240 34 D C 1.473 177.686 176.300 -0.146 0.000 1.229 34 D CA -0.040 53.882 54.000 -0.131 0.000 0.895 34 D CB 1.264 42.030 40.800 -0.058 0.000 1.046 34 D HN 0.671 nan 8.370 nan 0.000 0.498 35 T N 1.530 115.983 114.554 -0.168 0.000 2.803 35 T HA -0.231 4.065 4.350 -0.089 0.000 0.269 35 T C 1.420 176.056 174.700 -0.108 0.000 1.052 35 T CA 1.275 63.304 62.100 -0.118 0.000 1.136 35 T CB -0.369 68.457 68.868 -0.069 0.000 0.864 35 T HN 0.505 nan 8.240 nan 0.000 0.467 36 H N 0.431 119.526 119.070 0.042 0.000 2.502 36 H HA 0.185 4.688 4.556 -0.089 0.000 0.283 36 H C 2.359 177.703 175.328 0.027 0.000 1.015 36 H CA 1.483 57.558 56.048 0.044 0.000 1.298 36 H CB -0.054 29.724 29.762 0.027 0.000 1.411 36 H HN 0.373 nan 8.280 nan 0.000 0.556 37 T N -0.089 114.523 114.554 0.098 0.000 3.054 37 T HA 0.216 4.512 4.350 -0.089 0.000 0.259 37 T C 1.139 175.860 174.700 0.036 0.000 1.092 37 T CA 0.432 62.564 62.100 0.053 0.000 1.121 37 T CB -0.111 68.769 68.868 0.020 0.000 0.912 37 T HN 0.373 nan 8.240 nan 0.000 0.489 38 A N 1.933 124.771 122.820 0.030 0.000 2.498 38 A HA 0.412 4.679 4.320 -0.089 0.000 0.239 38 A C 0.273 177.891 177.584 0.057 0.000 1.068 38 A CA 0.022 52.094 52.037 0.059 0.000 0.766 38 A CB 0.146 19.223 19.000 0.128 0.000 1.003 38 A HN 0.320 nan 8.150 nan 0.000 0.497 39 K N 1.796 122.222 120.400 0.044 0.000 2.270 39 K HA 0.360 4.627 4.320 -0.089 0.000 0.255 39 K C -1.059 175.536 176.600 -0.008 0.000 0.936 39 K CA -0.628 55.673 56.287 0.024 0.000 0.809 39 K CB 1.083 33.596 32.500 0.022 0.000 1.131 39 K HN 0.719 nan 8.250 nan 0.000 0.427 40 Y N 2.952 123.172 120.300 -0.134 0.000 2.620 40 Y HA -0.013 4.483 4.550 -0.089 0.000 0.330 40 Y C -0.376 175.462 175.900 -0.103 0.000 1.186 40 Y CA 0.357 58.347 58.100 -0.183 0.000 1.467 40 Y CB 0.661 39.016 38.460 -0.175 0.000 1.262 40 Y HN 0.549 nan 8.280 nan 0.000 0.550 41 D N 8.893 128.813 120.400 -0.798 0.000 2.453 41 D HA 0.238 4.825 4.640 -0.089 0.000 0.238 41 D C -1.969 173.808 176.300 -0.871 0.000 1.088 41 D CA -2.570 51.055 54.000 -0.625 0.000 0.854 41 D CB 1.720 42.349 40.800 -0.285 0.000 1.076 41 D HN 0.391 nan 8.370 nan 0.000 0.533 42 P HA -0.089 nan 4.420 nan 0.000 0.229 42 P C 0.972 178.158 177.300 -0.190 0.000 1.160 42 P CA 0.473 63.332 63.100 -0.402 0.000 0.777 42 P CB 0.257 31.871 31.700 -0.143 0.000 0.814 43 S N -0.757 114.841 115.700 -0.169 0.000 2.522 43 S HA 0.012 4.429 4.470 -0.089 0.000 0.227 43 S C 1.037 175.597 174.600 -0.066 0.000 0.986 43 S CA -0.108 58.040 58.200 -0.087 0.000 0.929 43 S CB -1.184 61.977 63.200 -0.065 0.000 0.769 43 S HN 0.060 nan 8.310 nan 0.000 0.529 44 L N 2.212 123.379 121.223 -0.093 0.000 2.410 44 L HA 0.264 4.550 4.340 -0.089 0.000 0.273 44 L C 0.492 177.363 176.870 0.002 0.000 1.152 44 L CA -0.090 54.735 54.840 -0.024 0.000 0.855 44 L CB 0.503 42.555 42.059 -0.012 0.000 1.129 44 L HN 0.158 nan 8.230 nan 0.000 0.463 45 K N 3.894 124.308 120.400 0.023 0.000 2.090 45 K HA 0.392 4.658 4.320 -0.089 0.000 0.249 45 K C -2.298 174.330 176.600 0.046 0.000 0.995 45 K CA -1.740 54.560 56.287 0.021 0.000 0.914 45 K CB 0.516 33.019 32.500 0.004 0.000 1.057 45 K HN 0.267 nan 8.250 nan 0.000 0.462 46 P HA -0.076 nan 4.420 nan 0.000 0.265 46 P C -0.916 176.401 177.300 0.028 0.000 1.193 46 P CA -0.153 62.972 63.100 0.042 0.000 0.765 46 P CB 0.355 32.065 31.700 0.016 0.000 0.823 47 L N 3.294 124.551 121.223 0.057 0.000 2.380 47 L HA 0.378 4.664 4.340 -0.089 0.000 0.273 47 L C 0.136 176.958 176.870 -0.080 0.000 1.138 47 L CA 0.532 55.352 54.840 -0.034 0.000 0.832 47 L CB 0.630 42.669 42.059 -0.034 0.000 1.124 47 L HN 0.231 nan 8.230 nan 0.000 0.454 48 S N 4.222 119.843 115.700 -0.131 0.000 2.640 48 S HA 0.621 5.037 4.470 -0.089 0.000 0.320 48 S C -1.125 173.349 174.600 -0.210 0.000 1.097 48 S CA -0.656 57.461 58.200 -0.138 0.000 1.092 48 S CB 0.745 63.884 63.200 -0.102 0.000 0.988 48 S HN 0.414 nan 8.310 nan 0.000 0.470 49 V N 5.198 124.955 119.914 -0.262 0.000 2.313 49 V HA 0.439 4.506 4.120 -0.089 0.000 0.278 49 V C -0.167 175.685 176.094 -0.403 0.000 1.017 49 V CA -0.554 61.477 62.300 -0.449 0.000 0.823 49 V CB 1.178 32.663 31.823 -0.564 0.000 1.010 49 V HN 0.872 nan 8.190 nan 0.000 0.443 50 S N 4.824 120.355 115.700 -0.281 0.000 2.505 50 S HA 0.456 4.872 4.470 -0.089 0.000 0.280 50 S C 0.125 174.790 174.600 0.108 0.000 1.197 50 S CA -0.433 57.710 58.200 -0.096 0.000 1.138 50 S CB 0.065 63.243 63.200 -0.037 0.000 1.010 50 S HN 0.741 nan 8.310 nan 0.000 0.480 51 Y N 1.177 121.463 120.300 -0.025 0.000 2.555 51 Y HA 0.027 4.525 4.550 -0.087 0.000 0.259 51 Y C 1.931 177.832 175.900 0.001 0.000 1.179 51 Y CA -0.673 57.416 58.100 -0.018 0.000 1.230 51 Y CB 0.359 38.803 38.460 -0.027 0.000 1.146 51 Y HN 0.586 nan 8.280 nan 0.000 0.526 52 D N 0.504 120.987 120.400 0.138 0.000 2.182 52 D HA -0.238 4.349 4.640 -0.089 0.000 0.201 52 D C 0.843 177.189 176.300 0.077 0.000 0.986 52 D CA 1.313 55.362 54.000 0.082 0.000 0.847 52 D CB -0.135 40.692 40.800 0.044 0.000 0.942 52 D HN 0.417 nan 8.370 nan 0.000 0.467 53 Q N 0.182 120.033 119.800 0.085 0.000 2.204 53 Q HA 0.410 4.697 4.340 -0.089 0.000 0.209 53 Q C 0.231 176.293 176.000 0.102 0.000 0.861 53 Q CA -0.354 55.495 55.803 0.077 0.000 0.971 53 Q CB 1.051 29.825 28.738 0.060 0.000 1.095 53 Q HN 0.274 nan 8.270 nan 0.000 0.486 54 A N 1.367 124.261 122.820 0.125 0.000 2.540 54 A HA 0.138 4.405 4.320 -0.089 0.000 0.239 54 A C 0.238 177.979 177.584 0.262 0.000 1.061 54 A CA 0.622 52.766 52.037 0.178 0.000 0.758 54 A CB 0.378 19.450 19.000 0.118 0.000 0.991 54 A HN 0.086 nan 8.150 nan 0.000 0.502 55 T N 1.979 116.741 114.554 0.346 0.000 2.991 55 T HA 0.487 4.784 4.350 -0.089 0.000 0.347 55 T C 0.114 174.882 174.700 0.113 0.000 1.122 55 T CA 0.016 62.236 62.100 0.201 0.000 1.062 55 T CB -0.506 68.436 68.868 0.123 0.000 1.043 55 T HN 1.227 nan 8.240 nan 0.000 0.491 56 S N 4.509 120.122 115.700 -0.145 0.000 2.592 56 S HA 0.532 4.949 4.470 -0.089 0.000 0.271 56 S C 0.889 175.338 174.600 -0.253 0.000 1.326 56 S CA -0.716 57.115 58.200 -0.614 0.000 1.024 56 S CB 1.029 63.889 63.200 -0.566 0.000 0.921 56 S HN 0.704 nan 8.310 nan 0.000 0.527 57 L N 0.186 121.274 121.223 -0.225 0.000 2.713 57 L HA 0.496 4.782 4.340 -0.089 0.000 0.223 57 L C 1.077 177.927 176.870 -0.033 0.000 1.040 57 L CA -0.083 54.705 54.840 -0.086 0.000 0.894 57 L CB 0.267 42.296 42.059 -0.050 0.000 1.361 57 L HN 0.734 nan 8.230 nan 0.000 0.490 58 R N -0.009 120.466 120.500 -0.041 0.000 2.716 58 R HA 0.544 4.831 4.340 -0.089 0.000 0.271 58 R C -2.093 174.168 176.300 -0.066 0.000 1.028 58 R CA -0.587 55.509 56.100 -0.006 0.000 0.883 58 R CB 2.793 33.075 30.300 -0.029 0.000 1.250 58 R HN -0.017 nan 8.270 nan 0.000 0.465 59 I N 3.330 123.827 120.570 -0.122 0.000 2.465 59 I HA 0.460 4.576 4.170 -0.089 0.000 0.291 59 I C -1.735 174.288 176.117 -0.157 0.000 1.014 59 I CA -1.075 60.072 61.300 -0.254 0.000 1.093 59 I CB 1.747 39.384 38.000 -0.605 0.000 1.267 59 I HN 0.573 nan 8.210 nan 0.000 0.431 60 L N 8.104 129.275 121.223 -0.087 0.000 2.408 60 L HA 0.530 4.817 4.340 -0.089 0.000 0.268 60 L C -1.168 175.715 176.870 0.023 0.000 0.986 60 L CA -0.294 54.521 54.840 -0.041 0.000 0.820 60 L CB 1.736 43.777 42.059 -0.029 0.000 1.303 60 L HN 0.590 nan 8.230 nan 0.000 0.411 61 N N 2.764 121.466 118.700 0.003 0.000 2.437 61 N HA 0.135 4.821 4.740 -0.089 0.000 0.243 61 N C -0.210 175.306 175.510 0.010 0.000 1.041 61 N CA -0.205 52.868 53.050 0.039 0.000 0.940 61 N CB 0.702 39.185 38.487 -0.006 0.000 1.133 61 N HN 0.804 nan 8.380 nan 0.000 0.506 62 N N 2.947 121.669 118.700 0.038 0.000 2.270 62 N HA 0.150 4.837 4.740 -0.089 0.000 0.198 62 N C 1.043 176.448 175.510 -0.176 0.000 1.117 62 N CA 0.310 53.375 53.050 0.026 0.000 0.845 62 N CB 0.132 38.710 38.487 0.152 0.000 0.980 62 N HN 0.627 nan 8.380 nan 0.000 0.486 63 G N -0.391 108.257 108.800 -0.253 0.000 2.175 63 G HA2 -0.318 3.588 3.960 -0.089 0.000 0.244 63 G HA3 -0.318 3.588 3.960 -0.089 0.000 0.244 63 G C 0.399 174.889 174.900 -0.683 0.000 0.982 63 G CA 0.625 45.423 45.100 -0.505 0.000 0.641 63 G HN 0.641 nan 8.290 nan 0.000 0.527 64 H N -0.692 118.476 119.070 0.164 0.000 3.583 64 H HA 0.706 5.239 4.556 -0.039 0.000 0.251 64 H C 1.022 176.489 175.328 0.232 0.000 1.060 64 H CA 0.925 57.154 56.048 0.302 0.000 1.159 64 H CB 0.648 30.545 29.762 0.226 0.000 1.496 64 H HN 1.216 nan 8.280 nan 0.000 0.540 65 A N 0.486 123.425 122.820 0.200 0.000 2.526 65 A HA 0.509 4.775 4.320 -0.089 0.000 0.306 65 A C -1.880 175.822 177.584 0.198 0.000 1.088 65 A CA -0.695 51.413 52.037 0.119 0.000 0.600 65 A CB 0.280 19.265 19.000 -0.024 0.000 1.423 65 A HN 0.218 nan 8.150 nan 0.000 0.582 66 F N 0.097 120.152 119.950 0.175 0.000 2.529 66 F HA 0.754 5.215 4.527 -0.111 0.000 0.320 66 F C -0.703 175.116 175.800 0.032 0.000 1.118 66 F CA -0.969 57.051 58.000 0.034 0.000 0.915 66 F CB 1.196 40.149 39.000 -0.078 0.000 1.161 66 F HN 0.473 nan 8.300 nan 0.000 0.445 67 N N 2.347 121.117 118.700 0.117 0.000 2.408 67 N HA 0.520 5.206 4.740 -0.089 0.000 0.280 67 N C -1.504 173.944 175.510 -0.103 0.000 1.002 67 N CA -0.940 52.111 53.050 0.002 0.000 0.907 67 N CB 2.432 40.912 38.487 -0.012 0.000 1.161 67 N HN 0.455 nan 8.380 nan 0.000 0.488 68 V N 2.780 122.486 119.914 -0.346 0.000 2.348 68 V HA 0.123 4.190 4.120 -0.089 0.000 0.270 68 V C 0.022 175.917 176.094 -0.332 0.000 1.037 68 V CA -0.378 61.599 62.300 -0.538 0.000 0.872 68 V CB 0.479 31.563 31.823 -1.231 0.000 1.002 68 V HN 0.658 nan 8.190 nan 0.000 0.464 69 E N 4.382 124.449 120.200 -0.222 0.000 2.277 69 E HA 0.595 4.891 4.350 -0.089 0.000 0.274 69 E C -1.246 175.224 176.600 -0.216 0.000 1.022 69 E CA -0.325 56.029 56.400 -0.076 0.000 0.853 69 E CB 1.474 31.145 29.700 -0.048 0.000 1.086 69 E HN 0.478 nan 8.360 nan 0.000 0.397 70 F N 0.488 120.451 119.950 0.022 0.000 2.579 70 F HA 0.168 4.642 4.527 -0.089 0.000 0.324 70 F C 0.235 176.075 175.800 0.066 0.000 1.058 70 F CA -1.095 56.934 58.000 0.049 0.000 0.944 70 F CB 1.331 40.354 39.000 0.040 0.000 1.245 70 F HN 0.298 nan 8.300 nan 0.000 0.477 71 D N 1.872 122.412 120.400 0.234 0.000 2.344 71 D HA 0.062 4.649 4.640 -0.089 0.000 0.253 71 D C -0.166 176.260 176.300 0.211 0.000 1.255 71 D CA -0.043 54.061 54.000 0.174 0.000 0.894 71 D CB 0.431 41.304 40.800 0.122 0.000 1.067 71 D HN 0.555 nan 8.370 nan 0.000 0.492 72 D N 1.135 121.680 120.400 0.242 0.000 2.615 72 D HA -0.050 4.537 4.640 -0.089 0.000 0.236 72 D C 0.910 177.391 176.300 0.303 0.000 1.233 72 D CA -0.273 53.898 54.000 0.285 0.000 0.829 72 D CB -0.227 40.858 40.800 0.476 0.000 1.024 72 D HN 0.178 nan 8.370 nan 0.000 0.490 73 S N -1.350 114.473 115.700 0.205 0.000 2.562 73 S HA 0.052 4.468 4.470 -0.089 0.000 0.221 73 S C 0.730 175.413 174.600 0.139 0.000 0.975 73 S CA -0.032 58.274 58.200 0.176 0.000 0.918 73 S CB 0.038 63.310 63.200 0.121 0.000 0.772 73 S HN 0.276 nan 8.310 nan 0.000 0.531 74 Q N -0.020 119.847 119.800 0.113 0.000 2.501 74 Q HA 0.349 4.636 4.340 -0.089 0.000 0.288 74 Q C -1.853 174.166 176.000 0.033 0.000 1.051 74 Q CA -0.885 54.959 55.803 0.067 0.000 0.788 74 Q CB 1.351 30.124 28.738 0.058 0.000 1.469 74 Q HN 0.046 nan 8.270 nan 0.000 0.416 75 D N 1.817 122.219 120.400 0.004 0.000 2.470 75 D HA 0.104 4.690 4.640 -0.089 0.000 0.226 75 D C -0.013 176.288 176.300 0.002 0.000 1.196 75 D CA 0.504 54.488 54.000 -0.027 0.000 0.979 75 D CB 0.546 41.322 40.800 -0.040 0.000 1.059 75 D HN 0.320 nan 8.370 nan 0.000 0.515 76 K N 0.580 120.991 120.400 0.019 0.000 2.629 76 K HA 0.319 4.586 4.320 -0.089 0.000 0.239 76 K C 0.581 177.216 176.600 0.058 0.000 1.102 76 K CA -0.317 55.997 56.287 0.045 0.000 1.019 76 K CB 0.141 32.683 32.500 0.070 0.000 1.481 76 K HN 0.127 nan 8.250 nan 0.000 0.455 77 A N 2.907 125.760 122.820 0.055 0.000 2.376 77 A HA 0.381 4.647 4.320 -0.089 0.000 0.298 77 A C -0.075 177.597 177.584 0.146 0.000 1.271 77 A CA -0.362 51.740 52.037 0.109 0.000 0.926 77 A CB -0.537 18.372 19.000 -0.151 0.000 1.141 77 A HN 0.227 nan 8.150 nan 0.000 0.539 78 V N 1.084 121.110 119.914 0.187 0.000 3.001 78 V HA 0.870 4.936 4.120 -0.089 0.000 0.314 78 V C -0.800 175.330 176.094 0.060 0.000 1.099 78 V CA -1.120 61.248 62.300 0.113 0.000 0.989 78 V CB 1.697 33.522 31.823 0.002 0.000 1.040 78 V HN 0.802 nan 8.190 nan 0.000 0.434 79 L N 3.353 124.553 121.223 -0.038 0.000 2.362 79 L HA 0.893 5.179 4.340 -0.089 0.000 0.275 79 L C -0.352 176.421 176.870 -0.161 0.000 0.998 79 L CA -0.004 54.694 54.840 -0.236 0.000 0.820 79 L CB 1.452 43.135 42.059 -0.627 0.000 1.270 79 L HN 1.114 nan 8.230 nan 0.000 0.415 80 K N 3.126 123.427 120.400 -0.166 0.000 2.507 80 K HA 0.949 5.215 4.320 -0.089 0.000 0.284 80 K C -0.153 176.370 176.600 -0.129 0.000 1.038 80 K CA -0.566 55.659 56.287 -0.103 0.000 0.903 80 K CB 0.967 33.435 32.500 -0.053 0.000 1.531 80 K HN 1.032 nan 8.250 nan 0.000 0.430 81 G N -0.578 108.170 108.800 -0.086 0.000 2.693 81 G HA2 0.185 4.091 3.960 -0.089 0.000 0.226 81 G HA3 0.185 4.091 3.960 -0.089 0.000 0.226 81 G C 0.586 175.429 174.900 -0.095 0.000 1.354 81 G CA 0.327 45.384 45.100 -0.071 0.000 0.873 81 G HN 1.874 nan 8.290 nan 0.000 0.562 82 G N -0.893 107.887 108.800 -0.033 0.000 2.583 82 G HA2 -0.050 3.857 3.960 -0.089 0.000 0.292 82 G HA3 -0.050 3.857 3.960 -0.089 0.000 0.292 82 G C -0.359 174.542 174.900 0.002 0.000 1.203 82 G CA 1.620 46.731 45.100 0.019 0.000 0.987 82 G HN 1.596 nan 8.290 nan 0.000 0.554 83 P HA 0.239 nan 4.420 nan 0.000 0.255 83 P C 0.755 178.012 177.300 -0.072 0.000 1.248 83 P CA 0.259 63.341 63.100 -0.031 0.000 0.807 83 P CB 0.038 31.728 31.700 -0.017 0.000 1.150 84 L N 0.879 122.026 121.223 -0.126 0.000 2.371 84 L HA 0.318 4.605 4.340 -0.089 0.000 0.272 84 L C 0.472 177.351 176.870 0.014 0.000 1.124 84 L CA -0.284 54.496 54.840 -0.100 0.000 0.816 84 L CB 0.221 42.136 42.059 -0.241 0.000 1.129 84 L HN -0.154 nan 8.230 nan 0.000 0.448 85 D N 2.226 122.685 120.400 0.098 0.000 2.441 85 D HA 0.595 5.182 4.640 -0.089 0.000 0.231 85 D C 0.135 176.483 176.300 0.079 0.000 1.073 85 D CA 0.518 54.557 54.000 0.064 0.000 0.850 85 D CB 1.194 42.020 40.800 0.043 0.000 1.062 85 D HN 0.754 nan 8.370 nan 0.000 0.524 86 G N 2.323 111.140 108.800 0.029 0.000 2.500 86 G HA2 -0.016 3.890 3.960 -0.089 0.000 0.209 86 G HA3 -0.016 3.890 3.960 -0.089 0.000 0.209 86 G C -0.712 174.186 174.900 -0.004 0.000 1.283 86 G CA -0.443 44.633 45.100 -0.039 0.000 0.960 86 G HN 0.568 nan 8.290 nan 0.000 0.528 87 T N 0.689 115.172 114.554 -0.118 0.000 2.797 87 T HA 0.639 4.936 4.350 -0.089 0.000 0.279 87 T C -1.065 173.503 174.700 -0.220 0.000 0.991 87 T CA -0.019 62.026 62.100 -0.092 0.000 0.979 87 T CB 1.227 70.017 68.868 -0.129 0.000 0.943 87 T HN 0.485 nan 8.240 nan 0.000 0.444 88 Y N 1.619 121.799 120.300 -0.200 0.000 2.341 88 Y HA 0.506 5.002 4.550 -0.091 0.000 0.338 88 Y C 0.613 176.382 175.900 -0.217 0.000 0.965 88 Y CA -1.088 56.883 58.100 -0.215 0.000 1.108 88 Y CB 1.489 39.846 38.460 -0.172 0.000 1.180 88 Y HN 0.380 nan 8.280 nan 0.000 0.458 89 R N 3.317 123.600 120.500 -0.362 0.000 2.312 89 R HA 0.410 4.696 4.340 -0.089 0.000 0.311 89 R C -1.128 175.045 176.300 -0.211 0.000 1.004 89 R CA -0.988 54.876 56.100 -0.393 0.000 0.902 89 R CB 0.769 30.562 30.300 -0.845 0.000 1.073 89 R HN 0.705 nan 8.270 nan 0.000 0.457 90 L N 5.862 127.040 121.223 -0.076 0.000 2.462 90 L HA 0.115 4.401 4.340 -0.089 0.000 0.272 90 L C 0.429 177.240 176.870 -0.098 0.000 1.166 90 L CA 0.811 55.469 54.840 -0.303 0.000 0.880 90 L CB 0.723 42.458 42.059 -0.540 0.000 1.142 90 L HN 0.875 nan 8.230 nan 0.000 0.473 91 I N 2.614 123.209 120.570 0.042 0.000 3.883 91 I HA 0.188 4.304 4.170 -0.089 0.000 0.305 91 I C -0.318 175.944 176.117 0.241 0.000 1.247 91 I CA 0.090 61.547 61.300 0.261 0.000 1.350 91 I CB 0.244 38.510 38.000 0.444 0.000 1.194 91 I HN 0.908 nan 8.210 nan 0.000 0.441 92 Q N 0.408 120.307 119.800 0.165 0.000 2.776 92 Q HA 0.355 4.642 4.340 -0.089 0.000 0.289 92 Q C -1.339 174.791 176.000 0.216 0.000 0.912 92 Q CA -0.832 55.113 55.803 0.236 0.000 0.789 92 Q CB 1.087 29.905 28.738 0.133 0.000 1.498 92 Q HN 0.146 nan 8.270 nan 0.000 0.408 93 F N -1.111 118.955 119.950 0.193 0.000 2.599 93 F HA 0.942 5.420 4.527 -0.082 0.000 0.311 93 F C -0.899 174.904 175.800 0.005 0.000 1.076 93 F CA -0.548 57.463 58.000 0.019 0.000 0.937 93 F CB 1.938 40.907 39.000 -0.051 0.000 1.282 93 F HN 0.909 nan 8.300 nan 0.000 0.460 94 H N -0.573 118.563 119.070 0.111 0.000 2.918 94 H HA 0.645 5.151 4.556 -0.083 0.000 0.303 94 H C -2.263 172.864 175.328 -0.336 0.000 1.380 94 H CA -1.133 54.824 56.048 -0.152 0.000 1.134 94 H CB 1.690 31.377 29.762 -0.124 0.000 1.842 94 H HN 0.659 nan 8.280 nan 0.000 0.533 95 F N -0.395 119.499 119.950 -0.093 0.000 2.640 95 F HA 0.516 4.985 4.527 -0.097 0.000 0.324 95 F C 0.066 175.902 175.800 0.059 0.000 1.077 95 F CA -0.682 57.365 58.000 0.078 0.000 0.965 95 F CB 1.860 41.049 39.000 0.316 0.000 1.351 95 F HN 0.417 nan 8.300 nan 0.000 0.487 96 H N -0.085 119.340 119.070 0.592 0.000 2.679 96 H HA 0.372 4.878 4.556 -0.084 0.000 0.360 96 H C -1.553 174.112 175.328 0.561 0.000 1.105 96 H CA -0.905 55.361 56.048 0.362 0.000 1.196 96 H CB 2.179 32.107 29.762 0.276 0.000 1.636 96 H HN 0.810 nan 8.280 nan 0.000 0.531 97 W N 1.527 123.066 121.300 0.399 0.000 3.042 97 W HA 0.681 5.278 4.660 -0.106 0.000 0.342 97 W C -0.795 175.925 176.519 0.335 0.000 1.240 97 W CA -1.313 56.222 57.345 0.317 0.000 1.166 97 W CB 0.492 30.151 29.460 0.331 0.000 1.469 97 W HN 0.692 nan 8.180 nan 0.000 0.579 98 G N -0.230 108.843 108.800 0.456 0.000 2.705 98 G HA2 0.428 4.334 3.960 -0.089 0.000 0.299 98 G HA3 0.428 4.334 3.960 -0.089 0.000 0.299 98 G C 0.211 175.337 174.900 0.377 0.000 1.315 98 G CA -0.419 44.913 45.100 0.387 0.000 1.045 98 G HN 0.943 nan 8.290 nan 0.000 0.517 99 S N -1.535 114.344 115.700 0.299 0.000 2.528 99 S HA 0.312 4.728 4.470 -0.089 0.000 0.219 99 S C 0.588 175.294 174.600 0.177 0.000 0.985 99 S CA 0.021 58.360 58.200 0.232 0.000 0.914 99 S CB -0.297 63.019 63.200 0.193 0.000 0.776 99 S HN 0.307 nan 8.310 nan 0.000 0.526 100 L N 0.614 121.936 121.223 0.165 0.000 2.393 100 L HA 0.491 4.778 4.340 -0.089 0.000 0.260 100 L C -0.128 176.794 176.870 0.087 0.000 1.002 100 L CA -0.925 53.980 54.840 0.108 0.000 0.818 100 L CB 1.606 43.720 42.059 0.091 0.000 1.369 100 L HN -0.200 nan 8.230 nan 0.000 0.412 101 D N 1.339 121.770 120.400 0.052 0.000 2.218 101 D HA -0.104 4.482 4.640 -0.089 0.000 0.204 101 D C 1.816 178.120 176.300 0.005 0.000 0.976 101 D CA 1.471 55.489 54.000 0.031 0.000 0.853 101 D CB 0.054 40.861 40.800 0.012 0.000 0.939 101 D HN 0.828 nan 8.370 nan 0.000 0.481 102 G N -0.140 108.659 108.800 -0.002 0.000 2.776 102 G HA2 -0.082 3.825 3.960 -0.089 0.000 0.209 102 G HA3 -0.082 3.825 3.960 -0.089 0.000 0.209 102 G C 0.492 175.346 174.900 -0.077 0.000 1.145 102 G CA 0.234 45.310 45.100 -0.039 0.000 0.791 102 G HN 0.401 nan 8.290 nan 0.000 0.530 103 Q N -3.667 116.090 119.800 -0.072 0.000 2.534 103 Q HA 0.594 4.881 4.340 -0.089 0.000 0.290 103 Q C 0.080 175.929 176.000 -0.253 0.000 0.991 103 Q CA -0.508 55.158 55.803 -0.228 0.000 0.783 103 Q CB 1.447 30.103 28.738 -0.137 0.000 1.470 103 Q HN 0.370 nan 8.270 nan 0.000 0.406 104 G N 0.508 108.889 108.800 -0.698 0.000 3.382 104 G HA2 -0.155 3.751 3.960 -0.089 0.000 0.214 104 G HA3 -0.155 3.751 3.960 -0.089 0.000 0.214 104 G C 0.071 174.792 174.900 -0.297 0.000 1.025 104 G CA 0.096 44.939 45.100 -0.429 0.000 0.869 104 G HN 1.123 nan 8.290 nan 0.000 0.458 105 S N 0.495 116.085 115.700 -0.183 0.000 2.603 105 S HA 0.598 5.014 4.470 -0.089 0.000 0.268 105 S C 0.831 175.438 174.600 0.012 0.000 1.317 105 S CA 0.622 58.888 58.200 0.110 0.000 1.012 105 S CB 2.049 65.467 63.200 0.363 0.000 0.926 105 S HN 0.377 nan 8.310 nan 0.000 0.539 106 E N 0.601 120.909 120.200 0.180 0.000 2.079 106 E HA 0.046 4.342 4.350 -0.089 0.000 0.191 106 E C -0.088 176.520 176.600 0.014 0.000 0.961 106 E CA 0.428 56.892 56.400 0.106 0.000 0.823 106 E CB -0.193 29.509 29.700 0.004 0.000 0.789 106 E HN 0.770 nan 8.360 nan 0.000 0.459 107 H N 0.715 119.906 119.070 0.202 0.000 2.615 107 H HA 0.140 4.642 4.556 -0.090 0.000 0.363 107 H C 0.070 175.559 175.328 0.268 0.000 1.148 107 H CA 0.484 56.654 56.048 0.204 0.000 1.401 107 H CB 0.943 30.864 29.762 0.267 0.000 1.461 107 H HN 0.034 nan 8.280 nan 0.000 0.588 108 T N -1.134 113.545 114.554 0.209 0.000 2.916 108 T HA 0.603 4.899 4.350 -0.089 0.000 0.292 108 T C -0.894 173.787 174.700 -0.031 0.000 1.055 108 T CA -1.030 61.090 62.100 0.033 0.000 1.009 108 T CB 1.239 70.080 68.868 -0.044 0.000 1.118 108 T HN 0.270 nan 8.240 nan 0.000 0.497 109 V N 2.301 122.139 119.914 -0.125 0.000 2.350 109 V HA 0.366 4.432 4.120 -0.089 0.000 0.285 109 V C -0.511 175.504 176.094 -0.132 0.000 1.014 109 V CA -0.614 61.589 62.300 -0.162 0.000 0.831 109 V CB 0.634 32.401 31.823 -0.093 0.000 1.000 109 V HN 1.109 nan 8.190 nan 0.000 0.433 110 D N 4.752 125.077 120.400 -0.125 0.000 2.708 110 D HA -0.171 4.415 4.640 -0.089 0.000 0.236 110 D C 1.045 177.301 176.300 -0.072 0.000 1.146 110 D CA 0.899 54.858 54.000 -0.068 0.000 0.662 110 D CB -0.461 40.325 40.800 -0.022 0.000 1.059 110 D HN 0.801 nan 8.370 nan 0.000 0.428 111 K N -2.909 117.440 120.400 -0.084 0.000 3.547 111 K HA -0.243 4.023 4.320 -0.089 0.000 0.309 111 K C 0.519 177.052 176.600 -0.112 0.000 1.324 111 K CA 1.082 57.321 56.287 -0.080 0.000 0.988 111 K CB -1.042 31.423 32.500 -0.058 0.000 1.261 111 K HN 0.467 nan 8.250 nan 0.000 0.444 112 K N 2.695 123.004 120.400 -0.153 0.000 2.339 112 K HA 0.143 4.409 4.320 -0.089 0.000 0.286 112 K C -0.325 176.101 176.600 -0.290 0.000 1.050 112 K CA 0.199 56.343 56.287 -0.237 0.000 0.956 112 K CB 0.506 32.825 32.500 -0.303 0.000 0.990 112 K HN 0.044 nan 8.250 nan 0.000 0.475 113 K N 3.755 123.982 120.400 -0.289 0.000 2.185 113 K HA 0.208 4.474 4.320 -0.089 0.000 0.269 113 K C -0.629 175.784 176.600 -0.311 0.000 0.987 113 K CA -0.604 55.525 56.287 -0.264 0.000 0.865 113 K CB 0.891 33.222 32.500 -0.281 0.000 1.090 113 K HN 0.372 nan 8.250 nan 0.000 0.450 114 Y N -0.010 120.169 120.300 -0.201 0.000 2.392 114 Y HA 0.179 4.675 4.550 -0.090 0.000 0.323 114 Y C 1.417 177.288 175.900 -0.048 0.000 1.291 114 Y CA -0.116 57.921 58.100 -0.105 0.000 1.345 114 Y CB 1.072 39.508 38.460 -0.039 0.000 1.320 114 Y HN 0.739 nan 8.280 nan 0.000 0.518 115 A N 0.808 123.740 122.820 0.186 0.000 2.015 115 A HA 0.359 4.625 4.320 -0.089 0.000 0.219 115 A C 0.772 178.476 177.584 0.199 0.000 1.163 115 A CA 1.616 53.729 52.037 0.127 0.000 0.646 115 A CB -0.543 18.514 19.000 0.095 0.000 0.806 115 A HN 0.756 nan 8.150 nan 0.000 0.448 116 A N -1.790 121.199 122.820 0.282 0.000 2.564 116 A HA 0.667 4.933 4.320 -0.089 0.000 0.291 116 A C -1.061 176.773 177.584 0.416 0.000 1.102 116 A CA -0.224 52.042 52.037 0.381 0.000 0.660 116 A CB 0.699 19.939 19.000 0.400 0.000 1.283 116 A HN 0.212 nan 8.150 nan 0.000 0.430 117 E N -0.058 120.410 120.200 0.447 0.000 2.291 117 E HA 0.491 4.788 4.350 -0.089 0.000 0.276 117 E C -2.040 174.676 176.600 0.193 0.000 0.896 117 E CA -0.639 55.942 56.400 0.302 0.000 0.774 117 E CB 1.758 31.609 29.700 0.252 0.000 1.227 117 E HN 0.783 nan 8.360 nan 0.000 0.413 118 L N 4.596 125.868 121.223 0.081 0.000 2.289 118 L HA 0.422 4.709 4.340 -0.089 0.000 0.285 118 L C -1.438 175.367 176.870 -0.108 0.000 1.049 118 L CA -0.028 54.662 54.840 -0.251 0.000 0.804 118 L CB 0.924 42.828 42.059 -0.258 0.000 1.195 118 L HN 0.622 nan 8.230 nan 0.000 0.428 119 H N 5.646 124.537 119.070 -0.299 0.000 2.708 119 H HA 0.443 4.945 4.556 -0.090 0.000 0.320 119 H C -1.044 174.164 175.328 -0.200 0.000 0.991 119 H CA -0.838 55.101 56.048 -0.182 0.000 1.243 119 H CB 1.356 30.997 29.762 -0.201 0.000 1.446 119 H HN 0.506 nan 8.280 nan 0.000 0.502 120 L N 4.736 125.998 121.223 0.065 0.000 2.255 120 L HA 0.254 4.541 4.340 -0.089 0.000 0.289 120 L C -0.370 176.488 176.870 -0.021 0.000 1.046 120 L CA -0.722 54.140 54.840 0.038 0.000 0.816 120 L CB 1.084 43.216 42.059 0.121 0.000 1.197 120 L HN 0.354 nan 8.230 nan 0.000 0.427 121 V N 2.879 122.749 119.914 -0.074 0.000 2.432 121 V HA 0.335 4.402 4.120 -0.089 0.000 0.275 121 V C -0.441 175.569 176.094 -0.140 0.000 1.043 121 V CA -0.581 61.730 62.300 0.020 0.000 0.925 121 V CB 0.775 32.727 31.823 0.215 0.000 0.985 121 V HN 0.629 nan 8.190 nan 0.000 0.466 122 H N 3.203 122.367 119.070 0.157 0.000 2.768 122 H HA 0.638 5.142 4.556 -0.087 0.000 0.371 122 H C -0.796 174.727 175.328 0.324 0.000 1.151 122 H CA -0.753 55.401 56.048 0.176 0.000 1.165 122 H CB 1.520 31.332 29.762 0.083 0.000 1.722 122 H HN 0.783 nan 8.280 nan 0.000 0.543 123 W N 0.996 122.480 121.300 0.307 0.000 2.666 123 W HA 0.432 5.038 4.660 -0.090 0.000 0.334 123 W C -0.606 175.885 176.519 -0.047 0.000 1.051 123 W CA -0.918 56.511 57.345 0.140 0.000 1.224 123 W CB 0.903 30.407 29.460 0.074 0.000 1.405 123 W HN 0.462 nan 8.180 nan 0.000 0.513 124 N N 3.245 121.882 118.700 -0.104 0.000 2.427 124 N HA -0.020 4.666 4.740 -0.089 0.000 0.269 124 N C 0.659 176.030 175.510 -0.231 0.000 1.235 124 N CA 0.596 53.224 53.050 -0.703 0.000 0.934 124 N CB 0.801 38.922 38.487 -0.611 0.000 1.121 124 N HN 0.538 nan 8.380 nan 0.000 0.480 128 Y N 1.791 122.124 120.300 0.054 0.000 2.485 128 Y HA 0.265 4.761 4.550 -0.090 0.000 0.260 128 Y C 1.721 177.658 175.900 0.062 0.000 1.173 128 Y CA 0.161 58.288 58.100 0.045 0.000 1.252 128 Y CB 1.398 39.864 38.460 0.009 0.000 1.123 128 Y HN 0.464 nan 8.280 nan 0.000 0.524 129 G N 1.163 110.116 108.800 0.255 0.000 2.990 129 G HA2 -0.370 3.537 3.960 -0.089 0.000 0.225 129 G HA3 -0.370 3.537 3.960 -0.089 0.000 0.225 129 G C -0.117 174.782 174.900 -0.002 0.000 1.304 129 G CA 0.853 46.060 45.100 0.179 0.000 0.816 129 G HN 0.500 nan 8.290 nan 0.000 0.528 130 D N -2.092 118.121 120.400 -0.312 0.000 2.665 130 D HA 0.532 5.119 4.640 -0.089 0.000 0.287 130 D C 0.529 176.339 176.300 -0.816 0.000 1.266 130 D CA -0.223 53.185 54.000 -0.987 0.000 0.830 130 D CB -0.221 40.279 40.800 -0.500 0.000 1.356 130 D HN 0.262 nan 8.370 nan 0.000 0.437 131 F N 0.832 120.123 119.950 -1.098 0.000 2.126 131 F HA 0.069 4.548 4.527 -0.080 0.000 0.299 131 F C 2.237 177.879 175.800 -0.263 0.000 1.096 131 F CA 2.615 60.275 58.000 -0.567 0.000 1.255 131 F CB -0.462 38.264 39.000 -0.456 0.000 0.997 131 F HN 0.534 nan 8.300 nan 0.000 0.479 132 G N -0.379 108.425 108.800 0.007 0.000 2.440 132 G HA2 -0.361 3.545 3.960 -0.089 0.000 0.218 132 G HA3 -0.361 3.545 3.960 -0.089 0.000 0.218 132 G C 1.637 176.481 174.900 -0.093 0.000 1.154 132 G CA 1.179 46.283 45.100 0.006 0.000 0.767 132 G HN 0.306 nan 8.290 nan 0.000 0.552 133 K N 1.051 121.378 120.400 -0.122 0.000 2.155 133 K HA 0.266 4.533 4.320 -0.089 0.000 0.203 133 K C 2.636 179.103 176.600 -0.222 0.000 1.052 133 K CA 1.315 57.527 56.287 -0.125 0.000 0.948 133 K CB -0.591 31.878 32.500 -0.050 0.000 0.728 133 K HN 0.160 nan 8.250 nan 0.000 0.448 134 A N 0.420 123.115 122.820 -0.207 0.000 1.933 134 A HA -0.102 4.165 4.320 -0.089 0.000 0.218 134 A C 1.812 179.191 177.584 -0.342 0.000 1.175 134 A CA 1.759 53.653 52.037 -0.238 0.000 0.628 134 A CB -0.865 18.070 19.000 -0.107 0.000 0.814 134 A HN 0.248 nan 8.150 nan 0.000 0.444 135 V N -2.716 116.981 119.914 -0.360 0.000 3.611 135 V HA 0.047 4.114 4.120 -0.089 0.000 0.281 135 V C 0.892 176.875 176.094 -0.184 0.000 1.247 135 V CA 1.081 63.218 62.300 -0.272 0.000 1.198 135 V CB -1.108 30.584 31.823 -0.218 0.000 0.977 135 V HN 0.608 nan 8.190 nan 0.000 0.445 136 Q N -0.134 119.529 119.800 -0.228 0.000 2.171 136 Q HA 0.313 4.599 4.340 -0.089 0.000 0.218 136 Q C -0.282 175.573 176.000 -0.242 0.000 0.822 136 Q CA -0.107 55.584 55.803 -0.187 0.000 0.987 136 Q CB 0.827 29.464 28.738 -0.168 0.000 1.144 136 Q HN 0.666 nan 8.270 nan 0.000 0.494 137 Q N -0.262 119.349 119.800 -0.315 0.000 2.377 137 Q HA 0.287 4.573 4.340 -0.089 0.000 0.271 137 Q C -2.240 173.669 176.000 -0.152 0.000 1.077 137 Q CA -2.206 53.400 55.803 -0.329 0.000 0.820 137 Q CB 1.424 29.702 28.738 -0.766 0.000 1.347 137 Q HN -0.150 nan 8.270 nan 0.000 0.444 138 P HA -0.113 nan 4.420 nan 0.000 0.223 138 P C 0.037 177.356 177.300 0.031 0.000 1.151 138 P CA 1.277 64.372 63.100 -0.008 0.000 0.787 138 P CB 0.327 32.034 31.700 0.013 0.000 0.788 139 D N -2.377 118.071 120.400 0.080 0.000 2.804 139 D HA 0.155 4.741 4.640 -0.089 0.000 0.308 139 D C 1.415 177.886 176.300 0.285 0.000 1.371 139 D CA -0.458 53.646 54.000 0.173 0.000 0.823 139 D CB -0.880 40.043 40.800 0.205 0.000 1.126 139 D HN -0.010 nan 8.370 nan 0.000 0.467 140 G N 0.126 109.012 108.800 0.144 0.000 2.464 140 G HA2 0.174 4.080 3.960 -0.089 0.000 0.217 140 G HA3 0.174 4.080 3.960 -0.089 0.000 0.217 140 G C 0.581 175.600 174.900 0.199 0.000 1.138 140 G CA 0.344 45.535 45.100 0.152 0.000 0.793 140 G HN 0.306 nan 8.290 nan 0.000 0.539 141 L N -0.769 120.559 121.223 0.174 0.000 2.350 141 L HA 0.780 5.066 4.340 -0.089 0.000 0.260 141 L C -0.715 176.180 176.870 0.041 0.000 1.015 141 L CA -1.233 53.709 54.840 0.170 0.000 0.821 141 L CB 2.512 44.545 42.059 -0.043 0.000 1.370 141 L HN -0.019 nan 8.230 nan 0.000 0.416 142 A N 1.373 124.155 122.820 -0.064 0.000 2.402 142 A HA 0.756 5.022 4.320 -0.089 0.000 0.291 142 A C -1.294 176.120 177.584 -0.283 0.000 1.051 142 A CA -0.432 51.351 52.037 -0.424 0.000 0.716 142 A CB 1.641 20.103 19.000 -0.896 0.000 1.223 142 A HN 0.323 nan 8.150 nan 0.000 0.425 143 V N 3.142 122.720 119.914 -0.560 0.000 2.448 143 V HA 0.437 4.503 4.120 -0.089 0.000 0.295 143 V C -0.571 175.297 176.094 -0.377 0.000 1.025 143 V CA -0.546 61.439 62.300 -0.524 0.000 0.859 143 V CB 1.461 32.567 31.823 -1.195 0.000 0.988 143 V HN 0.822 nan 8.190 nan 0.000 0.431 144 L N 5.188 126.362 121.223 -0.082 0.000 2.257 144 L HA 0.797 5.084 4.340 -0.089 0.000 0.290 144 L C 0.547 177.471 176.870 0.089 0.000 1.044 144 L CA 0.368 55.192 54.840 -0.027 0.000 0.810 144 L CB 0.736 42.804 42.059 0.016 0.000 1.193 144 L HN 0.707 nan 8.230 nan 0.000 0.425 145 G N 6.286 115.172 108.800 0.144 0.000 2.356 145 G HA2 0.642 4.548 3.960 -0.089 0.000 0.322 145 G HA3 0.642 4.548 3.960 -0.089 0.000 0.322 145 G C -0.913 173.951 174.900 -0.060 0.000 1.125 145 G CA -0.453 44.775 45.100 0.214 0.000 0.885 145 G HN 0.604 nan 8.290 nan 0.000 0.467 146 I N 1.519 122.036 120.570 -0.089 0.000 2.499 146 I HA 0.294 4.411 4.170 -0.089 0.000 0.288 146 I C -0.821 175.203 176.117 -0.156 0.000 1.048 146 I CA -0.656 60.553 61.300 -0.151 0.000 1.062 146 I CB 2.092 40.075 38.000 -0.028 0.000 1.238 146 I HN 0.246 nan 8.210 nan 0.000 0.426 147 F N 5.870 125.781 119.950 -0.066 0.000 2.418 147 F HA 0.375 4.848 4.527 -0.090 0.000 0.341 147 F C -0.022 175.707 175.800 -0.118 0.000 1.120 147 F CA -0.306 57.555 58.000 -0.231 0.000 1.232 147 F CB 0.549 38.993 39.000 -0.927 0.000 1.175 147 F HN 0.154 nan 8.300 nan 0.000 0.569 148 L N 3.138 124.499 121.223 0.229 0.000 2.356 148 L HA 0.443 4.730 4.340 -0.089 0.000 0.277 148 L C -0.372 176.648 176.870 0.251 0.000 0.996 148 L CA -0.704 54.258 54.840 0.204 0.000 0.822 148 L CB 1.738 43.919 42.059 0.203 0.000 1.256 148 L HN 0.604 nan 8.230 nan 0.000 0.413 149 K N 1.961 122.488 120.400 0.213 0.000 2.281 149 K HA 0.833 5.099 4.320 -0.089 0.000 0.242 149 K C -1.229 175.426 176.600 0.092 0.000 0.971 149 K CA -0.931 55.483 56.287 0.212 0.000 0.834 149 K CB 2.071 34.722 32.500 0.252 0.000 1.181 149 K HN 0.159 nan 8.250 nan 0.000 0.435 150 V N 1.626 121.572 119.914 0.054 0.000 2.432 150 V HA 0.531 4.597 4.120 -0.089 0.000 0.275 150 V C 0.463 176.565 176.094 0.012 0.000 1.043 150 V CA 0.562 62.868 62.300 0.010 0.000 0.925 150 V CB 0.365 32.183 31.823 -0.007 0.000 0.985 150 V HN 1.114 nan 8.190 nan 0.000 0.466 151 G N 3.641 112.444 108.800 0.004 0.000 3.074 151 G HA2 0.240 4.147 3.960 -0.089 0.000 0.127 151 G HA3 0.240 4.147 3.960 -0.089 0.000 0.127 151 G C -0.051 174.849 174.900 0.000 0.000 1.216 151 G CA 0.279 45.383 45.100 0.006 0.000 1.390 151 G HN 0.824 nan 8.290 nan 0.000 0.676 152 S N 0.663 116.367 115.700 0.007 0.000 2.585 152 S HA 0.655 5.071 4.470 -0.089 0.000 0.273 152 S C 0.570 175.171 174.600 0.003 0.000 1.339 152 S CA 0.484 58.687 58.200 0.005 0.000 1.028 152 S CB 1.308 64.514 63.200 0.011 0.000 0.906 152 S HN 1.768 nan 8.310 nan 0.000 0.528 153 A N 1.349 124.169 122.820 0.000 0.000 2.386 153 A HA 0.492 4.759 4.320 -0.089 0.000 0.248 153 A C 0.279 177.873 177.584 0.017 0.000 1.082 153 A CA -0.454 51.583 52.037 -0.001 0.000 0.789 153 A CB 0.006 19.006 19.000 -0.000 0.000 1.025 153 A HN 0.788 nan 8.150 nan 0.000 0.490 154 K N 2.264 122.680 120.400 0.026 0.000 2.347 154 K HA 0.452 4.719 4.320 -0.089 0.000 0.262 154 K C -2.324 174.321 176.600 0.074 0.000 1.052 154 K CA -2.260 54.061 56.287 0.055 0.000 0.946 154 K CB 1.037 33.582 32.500 0.075 0.000 1.220 154 K HN 0.270 nan 8.250 nan 0.000 0.450 155 P HA -0.141 nan 4.420 nan 0.000 0.216 155 P C 0.890 178.258 177.300 0.115 0.000 1.153 155 P CA 1.276 64.420 63.100 0.074 0.000 0.858 155 P CB 0.270 32.001 31.700 0.051 0.000 0.789 156 G N -0.877 107.998 108.800 0.125 0.000 2.559 156 G HA2 -0.183 3.724 3.960 -0.089 0.000 0.216 156 G HA3 -0.183 3.724 3.960 -0.089 0.000 0.216 156 G C 1.285 176.400 174.900 0.358 0.000 1.126 156 G CA 0.194 45.397 45.100 0.173 0.000 0.778 156 G HN 0.247 nan 8.290 nan 0.000 0.543 157 L N -0.429 120.977 121.223 0.304 0.000 2.477 157 L HA 0.307 4.593 4.340 -0.089 0.000 0.220 157 L C 2.480 179.523 176.870 0.288 0.000 1.106 157 L CA 0.967 56.021 54.840 0.357 0.000 0.851 157 L CB 0.020 42.222 42.059 0.238 0.000 0.994 157 L HN 0.148 nan 8.230 nan 0.000 0.462 158 Q N 0.438 120.368 119.800 0.216 0.000 2.112 158 Q HA -0.242 4.044 4.340 -0.089 0.000 0.206 158 Q C 2.068 178.181 176.000 0.188 0.000 0.987 158 Q CA 1.917 57.814 55.803 0.157 0.000 0.858 158 Q CB -0.118 28.687 28.738 0.112 0.000 0.905 158 Q HN 0.464 nan 8.270 nan 0.000 0.420 159 K N -0.984 119.593 120.400 0.295 0.000 2.147 159 K HA -0.096 4.171 4.320 -0.089 0.000 0.205 159 K C 1.947 178.760 176.600 0.355 0.000 1.049 159 K CA 1.307 57.793 56.287 0.333 0.000 0.936 159 K CB -0.031 32.726 32.500 0.429 0.000 0.722 159 K HN 0.101 nan 8.250 nan 0.000 0.446 160 V N 0.805 120.885 119.914 0.275 0.000 2.323 160 V HA -0.194 3.872 4.120 -0.089 0.000 0.244 160 V C 2.280 178.273 176.094 -0.167 0.000 1.041 160 V CA 1.298 63.575 62.300 -0.038 0.000 1.025 160 V CB -0.229 31.609 31.823 0.026 0.000 0.656 160 V HN 0.044 nan 8.190 nan 0.000 0.451 161 V N 0.376 120.283 119.914 -0.011 0.000 2.332 161 V HA -0.280 3.786 4.120 -0.089 0.000 0.248 161 V C 2.171 178.213 176.094 -0.087 0.000 1.055 161 V CA 2.257 64.534 62.300 -0.039 0.000 1.038 161 V CB -0.690 31.155 31.823 0.037 0.000 0.651 161 V HN 0.583 nan 8.190 nan 0.000 0.450 162 D N -0.735 119.651 120.400 -0.024 0.000 2.312 162 D HA -0.074 4.513 4.640 -0.089 0.000 0.211 162 D C 1.834 178.102 176.300 -0.054 0.000 0.964 162 D CA 0.886 54.872 54.000 -0.022 0.000 0.877 162 D CB 0.306 41.123 40.800 0.028 0.000 0.924 162 D HN 0.393 nan 8.370 nan 0.000 0.515 163 V N 0.525 120.376 119.914 -0.105 0.000 3.506 163 V HA 0.016 4.082 4.120 -0.089 0.000 0.263 163 V C 2.061 177.997 176.094 -0.264 0.000 1.203 163 V CA 0.277 62.489 62.300 -0.147 0.000 1.133 163 V CB -0.083 31.647 31.823 -0.155 0.000 0.802 163 V HN 0.108 nan 8.190 nan 0.000 0.459 164 L N -0.297 120.723 121.223 -0.337 0.000 2.127 164 L HA -0.153 4.133 4.340 -0.089 0.000 0.211 164 L C 2.174 178.903 176.870 -0.236 0.000 1.089 164 L CA 1.644 56.251 54.840 -0.388 0.000 0.757 164 L CB -0.696 41.098 42.059 -0.441 0.000 0.899 164 L HN 0.332 nan 8.230 nan 0.000 0.434 165 D N -0.287 120.016 120.400 -0.161 0.000 2.263 165 D HA -0.125 4.462 4.640 -0.089 0.000 0.208 165 D C 2.247 178.488 176.300 -0.099 0.000 0.971 165 D CA 1.585 55.520 54.000 -0.109 0.000 0.867 165 D CB 0.100 40.855 40.800 -0.075 0.000 0.929 165 D HN 0.397 nan 8.370 nan 0.000 0.492 166 S N 0.135 115.767 115.700 -0.114 0.000 2.558 166 S HA 0.008 4.425 4.470 -0.089 0.000 0.217 166 S C 1.401 175.938 174.600 -0.106 0.000 0.975 166 S CA -0.274 57.870 58.200 -0.093 0.000 0.912 166 S CB -0.365 62.787 63.200 -0.079 0.000 0.776 166 S HN 0.415 nan 8.310 nan 0.000 0.526 167 I N -2.384 118.101 120.570 -0.141 0.000 3.083 167 I HA 0.496 4.613 4.170 -0.089 0.000 0.336 167 I C 0.975 177.021 176.117 -0.118 0.000 1.497 167 I CA -0.759 60.461 61.300 -0.132 0.000 0.936 167 I CB 0.464 38.359 38.000 -0.175 0.000 1.671 167 I HN -0.056 nan 8.210 nan 0.000 0.535 168 K N 1.826 122.168 120.400 -0.097 0.000 2.063 168 K HA -0.077 4.189 4.320 -0.089 0.000 0.208 168 K C 0.812 177.379 176.600 -0.055 0.000 1.048 168 K CA 2.014 58.255 56.287 -0.077 0.000 0.928 168 K CB 0.056 32.520 32.500 -0.060 0.000 0.713 168 K HN 0.706 nan 8.250 nan 0.000 0.442 169 T N -1.354 113.170 114.554 -0.050 0.000 2.945 169 T HA 0.229 4.526 4.350 -0.089 0.000 0.286 169 T C -0.526 174.146 174.700 -0.046 0.000 1.025 169 T CA -1.086 60.990 62.100 -0.040 0.000 1.039 169 T CB 1.850 70.697 68.868 -0.035 0.000 1.068 169 T HN 0.093 nan 8.240 nan 0.000 0.497 170 K N 0.243 120.613 120.400 -0.050 0.000 2.511 170 K HA 0.274 4.540 4.320 -0.089 0.000 0.280 170 K C 1.416 177.976 176.600 -0.067 0.000 1.008 170 K CA 1.335 57.578 56.287 -0.074 0.000 1.050 170 K CB -0.684 31.749 32.500 -0.112 0.000 0.889 170 K HN 1.109 nan 8.250 nan 0.000 0.484 171 G N 3.268 112.032 108.800 -0.061 0.000 2.258 171 G HA2 -0.255 3.651 3.960 -0.089 0.000 0.233 171 G HA3 -0.255 3.651 3.960 -0.089 0.000 0.233 171 G C -0.272 174.602 174.900 -0.043 0.000 1.006 171 G CA 0.032 45.102 45.100 -0.049 0.000 0.620 171 G HN 0.600 nan 8.290 nan 0.000 0.511 172 K N 1.412 121.783 120.400 -0.048 0.000 2.270 172 K HA 0.541 4.807 4.320 -0.089 0.000 0.276 172 K C 0.363 176.928 176.600 -0.058 0.000 1.023 172 K CA 0.606 56.862 56.287 -0.051 0.000 0.955 172 K CB 1.268 33.733 32.500 -0.058 0.000 0.975 172 K HN 0.562 nan 8.250 nan 0.000 0.471 173 S N 0.231 115.897 115.700 -0.058 0.000 2.627 173 S HA 0.844 5.260 4.470 -0.089 0.000 0.283 173 S C -1.304 173.258 174.600 -0.063 0.000 1.127 173 S CA -0.991 57.170 58.200 -0.065 0.000 0.863 173 S CB 2.187 65.358 63.200 -0.049 0.000 1.121 173 S HN 0.659 nan 8.310 nan 0.000 0.479 174 A N 0.946 123.725 122.820 -0.068 0.000 2.549 174 A HA 0.666 4.932 4.320 -0.089 0.000 0.297 174 A C -1.335 176.252 177.584 0.005 0.000 1.061 174 A CA -0.845 51.169 52.037 -0.039 0.000 0.690 174 A CB 0.936 19.902 19.000 -0.058 0.000 1.287 174 A HN 0.814 nan 8.150 nan 0.000 0.402 175 D N 0.421 120.838 120.400 0.029 0.000 2.488 175 D HA 0.273 4.859 4.640 -0.089 0.000 0.238 175 D C -1.145 175.249 176.300 0.158 0.000 1.138 175 D CA 1.419 55.451 54.000 0.054 0.000 0.873 175 D CB 0.603 41.420 40.800 0.028 0.000 1.183 175 D HN 0.341 nan 8.370 nan 0.000 0.458 176 F N 1.734 121.632 119.950 -0.086 0.000 2.946 176 F HA 0.068 4.549 4.527 -0.077 0.000 0.375 176 F C -0.175 175.579 175.800 -0.077 0.000 1.320 176 F CA -0.553 57.393 58.000 -0.090 0.000 1.181 176 F CB 0.457 39.365 39.000 -0.153 0.000 2.051 176 F HN 0.090 nan 8.300 nan 0.000 0.622 177 T N -1.347 113.100 114.554 -0.177 0.000 2.927 177 T HA 0.373 4.670 4.350 -0.089 0.000 0.281 177 T C 0.464 175.043 174.700 -0.201 0.000 0.998 177 T CA -0.205 61.800 62.100 -0.159 0.000 1.019 177 T CB 1.331 70.151 68.868 -0.080 0.000 1.061 177 T HN 0.471 nan 8.240 nan 0.000 0.518 178 N N -1.479 117.152 118.700 -0.115 0.000 2.741 178 N HA -0.187 4.500 4.740 -0.089 0.000 0.250 178 N C -0.929 174.530 175.510 -0.084 0.000 1.115 178 N CA 0.557 53.560 53.050 -0.079 0.000 0.724 178 N CB -1.799 36.644 38.487 -0.074 0.000 1.090 178 N HN 0.649 nan 8.380 nan 0.000 0.558 179 F N 1.664 121.476 119.950 -0.231 0.000 2.420 179 F HA 0.328 4.807 4.527 -0.081 0.000 0.352 179 F C 0.266 176.136 175.800 0.116 0.000 1.108 179 F CA -1.003 56.917 58.000 -0.134 0.000 1.162 179 F CB 0.725 39.609 39.000 -0.194 0.000 1.118 179 F HN -0.047 nan 8.300 nan 0.000 0.510 180 D N 8.721 128.690 120.400 -0.718 0.000 2.396 180 D HA 0.252 4.838 4.640 -0.089 0.000 0.225 180 D C -1.727 174.277 176.300 -0.493 0.000 1.121 180 D CA -2.427 51.345 54.000 -0.380 0.000 0.853 180 D CB 1.598 42.255 40.800 -0.238 0.000 1.043 180 D HN 0.314 nan 8.370 nan 0.000 0.500 181 P HA -0.074 nan 4.420 nan 0.000 0.230 181 P C 1.006 178.377 177.300 0.118 0.000 1.158 181 P CA 0.349 63.521 63.100 0.119 0.000 0.769 181 P CB 0.452 32.204 31.700 0.086 0.000 0.807 182 R N -0.115 120.453 120.500 0.112 0.000 2.193 182 R HA -0.016 4.271 4.340 -0.089 0.000 0.229 182 R C 2.423 178.745 176.300 0.036 0.000 1.110 182 R CA 1.272 57.435 56.100 0.106 0.000 0.988 182 R CB -0.952 29.388 30.300 0.067 0.000 0.871 182 R HN 0.240 nan 8.270 nan 0.000 0.458 183 G N 0.165 108.957 108.800 -0.014 0.000 2.848 183 G HA2 -0.065 3.841 3.960 -0.089 0.000 0.208 183 G HA3 -0.065 3.841 3.960 -0.089 0.000 0.208 183 G C 1.075 176.020 174.900 0.075 0.000 1.152 183 G CA 0.076 45.180 45.100 0.007 0.000 0.789 183 G HN 0.175 nan 8.290 nan 0.000 0.531 184 L N -0.017 121.260 121.223 0.090 0.000 2.766 184 L HA 0.401 4.688 4.340 -0.089 0.000 0.242 184 L C 0.262 177.175 176.870 0.070 0.000 1.136 184 L CA -0.157 54.750 54.840 0.112 0.000 0.933 184 L CB 0.247 42.362 42.059 0.093 0.000 1.241 184 L HN 0.045 nan 8.230 nan 0.000 0.522 185 L N 1.931 123.185 121.223 0.051 0.000 2.312 185 L HA 0.401 4.688 4.340 -0.089 0.000 0.281 185 L C -1.849 175.030 176.870 0.015 0.000 1.070 185 L CA -1.766 53.088 54.840 0.024 0.000 0.805 185 L CB 0.784 42.843 42.059 0.000 0.000 1.174 185 L HN -0.140 nan 8.230 nan 0.000 0.434 186 P HA 0.141 nan 4.420 nan 0.000 0.279 186 P C 0.055 177.347 177.300 -0.015 0.000 1.282 186 P CA -0.428 62.674 63.100 0.003 0.000 0.788 186 P CB 1.180 32.881 31.700 0.001 0.000 1.139 187 E N -0.572 119.617 120.200 -0.018 0.000 2.031 187 E HA -0.071 4.225 4.350 -0.089 0.000 0.193 187 E C 0.883 177.458 176.600 -0.042 0.000 0.994 187 E CA 1.053 57.436 56.400 -0.028 0.000 0.800 187 E CB -0.186 29.497 29.700 -0.027 0.000 0.752 187 E HN 0.343 nan 8.360 nan 0.000 0.447 188 S N -0.310 115.357 115.700 -0.056 0.000 2.585 188 S HA 0.230 4.647 4.470 -0.089 0.000 0.277 188 S C 0.433 174.993 174.600 -0.068 0.000 1.241 188 S CA -0.528 57.626 58.200 -0.077 0.000 1.041 188 S CB 0.687 63.814 63.200 -0.122 0.000 0.987 188 S HN 0.161 nan 8.310 nan 0.000 0.512 189 L N 2.556 123.749 121.223 -0.051 0.000 2.769 189 L HA 0.295 4.581 4.340 -0.089 0.000 0.240 189 L C -0.189 176.715 176.870 0.057 0.000 1.163 189 L CA -0.264 54.578 54.840 0.003 0.000 0.962 189 L CB -0.032 42.036 42.059 0.015 0.000 1.258 189 L HN 0.540 nan 8.230 nan 0.000 0.513 190 D N 1.289 121.630 120.400 -0.098 0.000 2.488 190 D HA 0.160 4.747 4.640 -0.089 0.000 0.238 190 D C -0.424 175.781 176.300 -0.158 0.000 1.138 190 D CA 0.866 54.734 54.000 -0.221 0.000 0.873 190 D CB 0.510 40.942 40.800 -0.613 0.000 1.183 190 D HN 0.130 nan 8.370 nan 0.000 0.458 191 Y N -0.971 119.289 120.300 -0.065 0.000 2.705 191 Y HA 0.645 5.142 4.550 -0.088 0.000 0.332 191 Y C -1.573 174.302 175.900 -0.041 0.000 1.221 191 Y CA -1.470 56.573 58.100 -0.095 0.000 1.059 191 Y CB 1.012 39.463 38.460 -0.015 0.000 1.298 191 Y HN 0.234 nan 8.280 nan 0.000 0.459 192 W N 0.798 122.385 121.300 0.478 0.000 2.689 192 W HA 0.634 5.240 4.660 -0.090 0.000 0.340 192 W C -0.818 175.963 176.519 0.436 0.000 1.060 192 W CA -0.735 56.819 57.345 0.348 0.000 1.218 192 W CB 2.367 31.991 29.460 0.274 0.000 1.410 192 W HN 0.735 nan 8.180 nan 0.000 0.528 193 T N 2.592 117.504 114.554 0.595 0.000 2.916 193 T HA 0.694 4.991 4.350 -0.089 0.000 0.305 193 T C -1.671 173.284 174.700 0.424 0.000 1.119 193 T CA -0.214 62.144 62.100 0.431 0.000 1.008 193 T CB 1.460 70.517 68.868 0.315 0.000 1.129 193 T HN 0.348 nan 8.240 nan 0.000 0.480 194 Y N 1.653 122.079 120.300 0.210 0.000 2.641 194 Y HA 0.736 5.232 4.550 -0.090 0.000 0.333 194 Y C -3.258 172.763 175.900 0.203 0.000 1.174 194 Y CA -2.324 55.880 58.100 0.174 0.000 1.057 194 Y CB 0.790 39.343 38.460 0.155 0.000 1.322 194 Y HN 0.405 nan 8.280 nan 0.000 0.457 195 P HA 0.466 nan 4.420 nan 0.000 0.287 195 P C -0.480 176.891 177.300 0.119 0.000 1.281 195 P CA 0.458 63.582 63.100 0.039 0.000 0.781 195 P CB 1.801 33.562 31.700 0.103 0.000 0.903 196 G N 1.960 110.823 108.800 0.105 0.000 3.107 196 G HA2 0.668 4.574 3.960 -0.089 0.000 0.233 196 G HA3 0.668 4.574 3.960 -0.089 0.000 0.233 196 G C -0.891 174.189 174.900 0.301 0.000 1.168 196 G CA -0.392 44.898 45.100 0.317 0.000 0.801 196 G HN 0.637 nan 8.290 nan 0.000 0.605 197 S N -1.588 114.368 115.700 0.425 0.000 2.732 197 S HA 0.714 5.131 4.470 -0.089 0.000 0.293 197 S C -0.626 174.219 174.600 0.407 0.000 1.159 197 S CA -0.775 57.604 58.200 0.298 0.000 0.847 197 S CB 0.972 64.286 63.200 0.189 0.000 1.169 197 S HN 0.594 nan 8.310 nan 0.000 0.501 198 L N 1.568 122.927 121.223 0.226 0.000 2.439 198 L HA 0.290 4.577 4.340 -0.089 0.000 0.269 198 L C 1.683 178.685 176.870 0.220 0.000 1.179 198 L CA -0.004 54.974 54.840 0.230 0.000 0.828 198 L CB 0.822 42.934 42.059 0.089 0.000 1.106 198 L HN 1.092 nan 8.230 nan 0.000 0.467 199 T N -3.273 111.458 114.554 0.295 0.000 3.107 199 T HA 0.064 4.360 4.350 -0.089 0.000 0.249 199 T C 0.538 175.337 174.700 0.165 0.000 1.096 199 T CA 0.170 62.414 62.100 0.240 0.000 1.012 199 T CB -0.296 68.725 68.868 0.255 0.000 0.977 199 T HN 0.745 nan 8.240 nan 0.000 0.527 200 T N -1.491 113.002 114.554 -0.102 0.000 2.901 200 T HA 0.637 4.933 4.350 -0.089 0.000 0.293 200 T C -3.418 170.649 174.700 -1.056 0.000 1.084 200 T CA -2.378 59.297 62.100 -0.708 0.000 1.008 200 T CB 1.758 70.340 68.868 -0.476 0.000 1.170 200 T HN -0.247 nan 8.240 nan 0.000 0.509 201 P HA 0.136 nan 4.420 nan 0.000 0.266 201 P C -1.631 175.005 177.300 -1.107 0.000 1.193 201 P CA -1.037 60.911 63.100 -1.920 0.000 0.770 201 P CB 0.136 29.991 31.700 -3.075 0.000 0.836 202 P HA 0.006 nan 4.420 nan 0.000 0.242 202 P C 0.234 177.279 177.300 -0.424 0.000 1.197 202 P CA 0.429 63.135 63.100 -0.657 0.000 0.765 202 P CB -0.110 31.465 31.700 -0.208 0.000 0.936 203 L N -2.657 118.328 121.223 -0.396 0.000 3.839 203 L HA -0.202 4.084 4.340 -0.089 0.000 0.416 203 L C 0.348 177.191 176.870 -0.044 0.000 1.195 203 L CA 0.044 54.779 54.840 -0.173 0.000 0.946 203 L CB -2.282 39.689 42.059 -0.146 0.000 1.891 203 L HN 0.087 nan 8.230 nan 0.000 0.963 204 L N 0.828 122.027 121.223 -0.040 0.000 2.490 204 L HA 0.030 4.316 4.340 -0.089 0.000 0.274 204 L C 1.240 178.126 176.870 0.026 0.000 1.201 204 L CA 0.360 55.198 54.840 -0.004 0.000 0.869 204 L CB 0.220 42.268 42.059 -0.018 0.000 1.123 204 L HN 0.170 nan 8.230 nan 0.000 0.484 205 E N 2.934 123.152 120.200 0.031 0.000 2.110 205 E HA 0.117 4.414 4.350 -0.089 0.000 0.300 205 E C -0.204 176.410 176.600 0.023 0.000 1.278 205 E CA -0.239 56.193 56.400 0.053 0.000 1.365 205 E CB 0.066 29.802 29.700 0.061 0.000 1.283 205 E HN 0.629 nan 8.360 nan 0.000 0.490 206 C N 0.681 119.982 119.300 0.002 0.000 3.386 206 C HA 0.239 4.645 4.460 -0.089 0.000 0.279 206 C C 0.533 175.496 174.990 -0.045 0.000 1.508 206 C CA -0.603 58.396 59.018 -0.033 0.000 1.801 206 C CB -0.591 27.097 27.740 -0.087 0.000 2.798 206 C HN 0.255 nan 8.230 nan 0.000 0.605 207 V N 1.581 121.462 119.914 -0.054 0.000 2.435 207 V HA 0.417 4.484 4.120 -0.089 0.000 0.290 207 V C 0.169 176.124 176.094 -0.231 0.000 1.030 207 V CA 0.333 62.513 62.300 -0.200 0.000 0.881 207 V CB 1.670 33.266 31.823 -0.377 0.000 0.983 207 V HN 0.363 nan 8.190 nan 0.000 0.445 208 T N 4.652 119.021 114.554 -0.309 0.000 2.738 208 T HA 0.310 4.606 4.350 -0.089 0.000 0.298 208 T C -0.563 173.879 174.700 -0.431 0.000 0.962 208 T CA -0.047 61.882 62.100 -0.286 0.000 0.972 208 T CB 0.089 68.791 68.868 -0.277 0.000 0.928 208 T HN 0.569 nan 8.240 nan 0.000 0.474 209 W N 3.738 124.789 121.300 -0.415 0.000 2.315 209 W HA 0.566 5.170 4.660 -0.093 0.000 0.316 209 W C 0.015 176.372 176.519 -0.270 0.000 1.211 209 W CA -0.735 56.375 57.345 -0.390 0.000 1.201 209 W CB 0.579 29.678 29.460 -0.602 0.000 1.184 209 W HN 0.444 nan 8.180 nan 0.000 0.544 210 I N 4.746 125.312 120.570 -0.007 0.000 2.466 210 I HA 0.190 4.307 4.170 -0.089 0.000 0.279 210 I C -0.862 175.288 176.117 0.055 0.000 1.033 210 I CA -0.866 60.386 61.300 -0.080 0.000 1.123 210 I CB 0.889 38.653 38.000 -0.393 0.000 1.237 210 I HN -0.086 nan 8.210 nan 0.000 0.460 211 V N 6.933 126.966 119.914 0.198 0.000 2.347 211 V HA 0.358 4.424 4.120 -0.089 0.000 0.280 211 V C 0.412 176.646 176.094 0.234 0.000 1.021 211 V CA -0.587 61.799 62.300 0.143 0.000 0.847 211 V CB 1.542 33.420 31.823 0.093 0.000 0.990 211 V HN 0.499 nan 8.190 nan 0.000 0.444 212 L N 4.338 125.604 121.223 0.072 0.000 2.453 212 L HA 0.229 4.516 4.340 -0.089 0.000 0.272 212 L C 1.669 178.598 176.870 0.098 0.000 1.182 212 L CA 0.036 54.911 54.840 0.058 0.000 0.858 212 L CB 0.462 42.520 42.059 -0.003 0.000 1.120 212 L HN 0.706 nan 8.230 nan 0.000 0.474 213 K N 2.349 122.679 120.400 -0.117 0.000 2.103 213 K HA -0.079 4.187 4.320 -0.089 0.000 0.204 213 K C 0.709 177.336 176.600 0.046 0.000 1.052 213 K CA 0.815 57.000 56.287 -0.170 0.000 0.945 213 K CB 0.237 32.270 32.500 -0.778 0.000 0.722 213 K HN 0.624 nan 8.250 nan 0.000 0.443 214 E N 2.578 122.755 120.200 -0.038 0.000 2.223 214 E HA 0.136 4.432 4.350 -0.089 0.000 0.282 214 E C -2.358 174.274 176.600 0.054 0.000 1.046 214 E CA -2.546 53.857 56.400 0.006 0.000 0.857 214 E CB 0.928 30.601 29.700 -0.044 0.000 1.055 214 E HN 0.151 nan 8.360 nan 0.000 0.409 215 P HA 0.173 nan 4.420 nan 0.000 0.278 215 P C -0.255 177.088 177.300 0.071 0.000 1.258 215 P CA -0.365 62.772 63.100 0.061 0.000 0.811 215 P CB 0.944 32.654 31.700 0.016 0.000 1.063 216 I N -2.115 118.502 120.570 0.079 0.000 2.566 216 I HA 0.516 4.632 4.170 -0.089 0.000 0.303 216 I C -0.172 175.996 176.117 0.085 0.000 0.983 216 I CA -0.725 60.622 61.300 0.077 0.000 1.235 216 I CB 1.482 39.534 38.000 0.087 0.000 1.386 216 I HN 0.076 nan 8.210 nan 0.000 0.494 217 S N 3.556 119.296 115.700 0.067 0.000 2.489 217 S HA 0.671 5.088 4.470 -0.089 0.000 0.291 217 S C -0.214 174.405 174.600 0.032 0.000 1.151 217 S CA -0.668 57.564 58.200 0.055 0.000 1.082 217 S CB 1.682 64.908 63.200 0.044 0.000 1.019 217 S HN 0.641 nan 8.310 nan 0.000 0.492 218 V N 0.620 120.537 119.914 0.004 0.000 3.001 218 V HA 0.891 4.957 4.120 -0.089 0.000 0.314 218 V C 0.044 176.102 176.094 -0.059 0.000 1.099 218 V CA -1.116 61.157 62.300 -0.044 0.000 0.989 218 V CB 1.612 33.362 31.823 -0.122 0.000 1.040 218 V HN 0.845 nan 8.190 nan 0.000 0.434 219 S N 1.213 116.869 115.700 -0.074 0.000 2.632 219 S HA 0.323 4.740 4.470 -0.089 0.000 0.267 219 S C 1.376 175.919 174.600 -0.095 0.000 1.276 219 S CA 0.145 58.306 58.200 -0.065 0.000 0.998 219 S CB 1.209 64.380 63.200 -0.048 0.000 0.953 219 S HN 1.881 nan 8.310 nan 0.000 0.547 220 S N 0.959 116.618 115.700 -0.068 0.000 2.382 220 S HA -0.178 4.239 4.470 -0.089 0.000 0.228 220 S C 1.356 175.903 174.600 -0.087 0.000 1.027 220 S CA 1.321 59.478 58.200 -0.070 0.000 0.991 220 S CB -0.874 62.303 63.200 -0.039 0.000 0.823 220 S HN 0.787 nan 8.310 nan 0.000 0.469 221 E N 1.780 121.936 120.200 -0.073 0.000 2.077 221 E HA -0.099 4.198 4.350 -0.089 0.000 0.193 221 E C 2.408 178.944 176.600 -0.106 0.000 0.989 221 E CA 1.500 57.859 56.400 -0.069 0.000 0.800 221 E CB -0.423 29.249 29.700 -0.047 0.000 0.746 221 E HN 0.704 nan 8.360 nan 0.000 0.452 222 Q N -0.107 119.606 119.800 -0.145 0.000 2.050 222 Q HA -0.106 4.180 4.340 -0.089 0.000 0.202 222 Q C 2.339 178.088 176.000 -0.419 0.000 0.980 222 Q CA 1.424 57.095 55.803 -0.220 0.000 0.840 222 Q CB -0.259 28.344 28.738 -0.226 0.000 0.898 222 Q HN 0.215 nan 8.270 nan 0.000 0.424 223 V N 0.804 120.430 119.914 -0.480 0.000 2.667 223 V HA -0.167 3.899 4.120 -0.089 0.000 0.252 223 V C 1.922 177.834 176.094 -0.303 0.000 1.065 223 V CA 1.087 63.009 62.300 -0.630 0.000 1.083 223 V CB -0.203 31.367 31.823 -0.422 0.000 0.692 223 V HN 0.330 nan 8.190 nan 0.000 0.468 224 L N -0.386 120.738 121.223 -0.165 0.000 2.131 224 L HA -0.170 4.117 4.340 -0.089 0.000 0.210 224 L C 2.602 179.446 176.870 -0.044 0.000 1.092 224 L CA 1.764 56.564 54.840 -0.067 0.000 0.759 224 L CB -0.448 41.584 42.059 -0.045 0.000 0.903 224 L HN 0.288 nan 8.230 nan 0.000 0.435 225 K N -0.991 119.374 120.400 -0.060 0.000 2.217 225 K HA -0.106 4.161 4.320 -0.089 0.000 0.202 225 K C 2.022 178.629 176.600 0.012 0.000 1.051 225 K CA 0.903 57.176 56.287 -0.023 0.000 0.952 225 K CB -0.080 32.403 32.500 -0.028 0.000 0.736 225 K HN 0.074 nan 8.250 nan 0.000 0.453 226 F N 1.744 121.472 119.950 -0.370 0.000 2.134 226 F HA -0.113 4.369 4.527 -0.075 0.000 0.299 226 F C 1.966 177.581 175.800 -0.309 0.000 1.097 226 F CA 1.222 58.840 58.000 -0.637 0.000 1.264 226 F CB -0.382 37.850 39.000 -1.279 0.000 1.001 226 F HN -0.079 nan 8.300 nan 0.000 0.479 227 R N -0.001 120.548 120.500 0.081 0.000 2.339 227 R HA -0.060 4.226 4.340 -0.089 0.000 0.199 227 R C 1.607 177.983 176.300 0.126 0.000 1.018 227 R CA 0.493 56.731 56.100 0.230 0.000 1.036 227 R CB -0.195 30.218 30.300 0.188 0.000 0.899 227 R HN 0.271 nan 8.270 nan 0.000 0.473 228 K N 0.230 120.664 120.400 0.057 0.000 2.379 228 K HA 0.130 4.396 4.320 -0.089 0.000 0.194 228 K C 0.413 177.014 176.600 0.001 0.000 1.031 228 K CA 0.033 56.331 56.287 0.019 0.000 1.037 228 K CB 0.320 32.814 32.500 -0.009 0.000 0.824 228 K HN 0.079 nan 8.250 nan 0.000 0.516 229 L N 1.355 122.588 121.223 0.017 0.000 2.476 229 L HA 0.015 4.302 4.340 -0.089 0.000 0.264 229 L C 0.138 176.981 176.870 -0.045 0.000 1.224 229 L CA 0.177 55.014 54.840 -0.005 0.000 0.821 229 L CB 0.275 42.375 42.059 0.069 0.000 1.101 229 L HN 0.144 nan 8.230 nan 0.000 0.488 230 N N -0.182 118.480 118.700 -0.064 0.000 2.272 230 N HA 0.292 4.978 4.740 -0.089 0.000 0.305 230 N C 0.067 175.537 175.510 -0.067 0.000 1.103 230 N CA -0.634 52.372 53.050 -0.074 0.000 0.791 230 N CB 1.710 40.185 38.487 -0.019 0.000 1.356 230 N HN 0.420 nan 8.380 nan 0.000 0.486 231 F N 0.266 120.203 119.950 -0.021 0.000 2.335 231 F HA -0.021 4.430 4.527 -0.127 0.000 0.296 231 F C 1.615 177.341 175.800 -0.123 0.000 1.091 231 F CA -0.036 57.911 58.000 -0.087 0.000 1.399 231 F CB 0.190 39.152 39.000 -0.064 0.000 1.067 231 F HN 0.516 nan 8.300 nan 0.000 0.520 232 N N 1.196 119.967 118.700 0.119 0.000 2.424 232 N HA 0.143 4.829 4.740 -0.089 0.000 0.257 232 N C 0.222 175.724 175.510 -0.013 0.000 1.250 232 N CA 0.184 53.251 53.050 0.028 0.000 0.946 232 N CB 0.695 39.202 38.487 0.033 0.000 1.175 232 N HN 0.039 nan 8.380 nan 0.000 0.477 233 G N -0.778 108.003 108.800 -0.032 0.000 2.547 233 G HA2 0.130 4.036 3.960 -0.089 0.000 0.291 233 G HA3 0.130 4.036 3.960 -0.089 0.000 0.291 233 G C -0.438 174.446 174.900 -0.027 0.000 1.211 233 G CA -0.589 44.487 45.100 -0.039 0.000 0.950 233 G HN 0.760 nan 8.290 nan 0.000 0.504 234 E N -0.756 119.427 120.200 -0.029 0.000 2.442 234 E HA 0.314 4.611 4.350 -0.089 0.000 0.262 234 E C 1.395 177.984 176.600 -0.019 0.000 1.004 234 E CA 0.901 57.286 56.400 -0.023 0.000 0.928 234 E CB 0.085 29.770 29.700 -0.025 0.000 0.937 234 E HN 1.055 nan 8.360 nan 0.000 0.446 235 G N 3.315 112.106 108.800 -0.014 0.000 2.184 235 G HA2 -0.305 3.602 3.960 -0.089 0.000 0.264 235 G HA3 -0.305 3.602 3.960 -0.089 0.000 0.264 235 G C -0.067 174.828 174.900 -0.008 0.000 0.975 235 G CA 0.638 45.731 45.100 -0.011 0.000 0.642 235 G HN 0.609 nan 8.290 nan 0.000 0.536 236 E N 0.711 120.906 120.200 -0.008 0.000 2.250 236 E HA 0.480 4.776 4.350 -0.089 0.000 0.265 236 E C -2.453 174.150 176.600 0.004 0.000 1.033 236 E CA -2.169 54.229 56.400 -0.004 0.000 0.888 236 E CB 0.807 30.503 29.700 -0.007 0.000 1.151 236 E HN 0.093 nan 8.360 nan 0.000 0.412 237 P HA -0.078 nan 4.420 nan 0.000 0.265 237 P C -0.753 176.562 177.300 0.026 0.000 1.187 237 P CA 0.355 63.465 63.100 0.016 0.000 0.766 237 P CB 0.393 32.104 31.700 0.018 0.000 0.820 238 E N 2.571 122.788 120.200 0.028 0.000 2.324 238 E HA 0.027 4.324 4.350 -0.089 0.000 0.271 238 E C -0.572 176.063 176.600 0.059 0.000 1.028 238 E CA -0.046 56.376 56.400 0.035 0.000 0.890 238 E CB 0.286 30.001 29.700 0.026 0.000 1.004 238 E HN 0.367 nan 8.360 nan 0.000 0.431 239 E N 5.047 125.296 120.200 0.083 0.000 2.207 239 E HA 0.209 4.506 4.350 -0.089 0.000 0.250 239 E C -0.584 176.083 176.600 0.111 0.000 0.890 239 E CA -0.424 56.063 56.400 0.145 0.000 0.749 239 E CB 1.154 30.989 29.700 0.226 0.000 1.193 239 E HN 0.484 nan 8.360 nan 0.000 0.423 240 L N 2.923 124.183 121.223 0.062 0.000 2.525 240 L HA 0.068 4.355 4.340 -0.089 0.000 0.278 240 L C 0.691 177.410 176.870 -0.250 0.000 1.218 240 L CA 0.424 55.248 54.840 -0.027 0.000 0.878 240 L CB 0.205 42.285 42.059 0.034 0.000 1.127 240 L HN 0.538 nan 8.230 nan 0.000 0.492 241 M N 6.200 125.516 119.600 -0.473 0.000 2.557 241 M HA 0.330 4.756 4.480 -0.089 0.000 0.328 241 M C -0.749 175.299 176.300 -0.420 0.000 1.423 241 M CA -0.311 54.310 55.300 -1.130 0.000 1.418 241 M CB -0.116 32.073 32.600 -0.684 0.000 1.381 241 M HN 0.459 nan 8.290 nan 0.000 0.467 242 V N 0.866 120.567 119.914 -0.355 0.000 3.114 242 V HA 0.567 4.633 4.120 -0.089 0.000 0.308 242 V C -0.402 175.679 176.094 -0.022 0.000 1.168 242 V CA -0.936 61.324 62.300 -0.068 0.000 1.015 242 V CB 1.952 33.868 31.823 0.156 0.000 1.050 242 V HN 0.732 nan 8.190 nan 0.000 0.433 243 D N 2.217 122.641 120.400 0.040 0.000 2.699 243 D HA -0.152 4.434 4.640 -0.089 0.000 0.239 243 D C 0.221 176.356 176.300 -0.275 0.000 1.136 243 D CA 1.389 55.467 54.000 0.131 0.000 0.668 243 D CB -0.892 39.979 40.800 0.118 0.000 1.060 243 D HN 1.071 nan 8.370 nan 0.000 0.429 244 N N 0.376 118.827 118.700 -0.416 0.000 2.994 244 N HA 0.077 4.764 4.740 -0.089 0.000 0.306 244 N C -0.126 175.062 175.510 -0.536 0.000 1.348 244 N CA -0.582 51.792 53.050 -1.128 0.000 1.109 244 N CB -0.411 37.627 38.487 -0.749 0.000 1.415 244 N HN 0.420 nan 8.380 nan 0.000 0.529 245 W N -0.528 120.639 121.300 -0.222 0.000 2.761 245 W HA 0.549 5.155 4.660 -0.091 0.000 0.340 245 W C -0.537 176.151 176.519 0.281 0.000 1.072 245 W CA -1.064 56.364 57.345 0.138 0.000 1.215 245 W CB 0.778 30.299 29.460 0.102 0.000 1.420 245 W HN -0.129 nan 8.180 nan 0.000 0.519 246 R N 3.965 124.738 120.500 0.455 0.000 2.368 246 R HA 0.426 4.712 4.340 -0.089 0.000 0.302 246 R C -2.125 174.346 176.300 0.284 0.000 1.002 246 R CA -1.505 54.731 56.100 0.227 0.000 0.929 246 R CB 1.671 32.127 30.300 0.260 0.000 1.073 246 R HN 0.195 nan 8.270 nan 0.000 0.464 247 P HA 0.086 nan 4.420 nan 0.000 0.274 247 P C -0.979 176.378 177.300 0.095 0.000 1.256 247 P CA -0.351 62.903 63.100 0.256 0.000 0.795 247 P CB 0.607 32.395 31.700 0.148 0.000 1.038 248 A N 1.630 124.489 122.820 0.065 0.000 2.540 248 A HA 0.118 4.385 4.320 -0.089 0.000 0.239 248 A C 0.495 178.061 177.584 -0.029 0.000 1.061 248 A CA 0.221 52.245 52.037 -0.022 0.000 0.758 248 A CB -0.460 18.522 19.000 -0.030 0.000 0.991 248 A HN 0.433 nan 8.150 nan 0.000 0.502 249 Q N 0.927 120.697 119.800 -0.050 0.000 2.241 249 Q HA 0.464 4.750 4.340 -0.089 0.000 0.262 249 Q C -2.524 173.452 176.000 -0.040 0.000 1.014 249 Q CA -2.135 53.648 55.803 -0.033 0.000 0.885 249 Q CB 0.213 28.946 28.738 -0.009 0.000 1.311 249 Q HN 0.474 nan 8.270 nan 0.000 0.461 250 P HA -0.048 nan 4.420 nan 0.000 0.262 250 P C 0.516 177.800 177.300 -0.027 0.000 1.182 250 P CA 0.006 63.089 63.100 -0.028 0.000 0.761 250 P CB 0.431 32.121 31.700 -0.018 0.000 0.795 251 L N 4.232 125.428 121.223 -0.044 0.000 2.217 251 L HA -0.091 4.196 4.340 -0.089 0.000 0.211 251 L C 1.092 177.958 176.870 -0.008 0.000 1.107 251 L CA 1.496 56.306 54.840 -0.050 0.000 0.783 251 L CB -0.774 41.240 42.059 -0.075 0.000 0.919 251 L HN 0.404 nan 8.230 nan 0.000 0.442 252 K N -0.766 119.632 120.400 -0.004 0.000 1.939 252 K HA -0.404 3.862 4.320 -0.089 0.000 0.165 252 K C 0.586 177.196 176.600 0.016 0.000 1.508 252 K CA 1.779 58.071 56.287 0.009 0.000 0.525 252 K CB -1.318 31.195 32.500 0.022 0.000 0.615 252 K HN 0.443 nan 8.250 nan 0.000 0.888 253 N N 2.066 120.783 118.700 0.028 0.000 3.243 253 N HA 0.022 4.709 4.740 -0.089 0.000 0.310 253 N C -0.860 174.678 175.510 0.047 0.000 1.313 253 N CA 0.030 53.100 53.050 0.032 0.000 1.204 253 N CB 0.107 38.613 38.487 0.032 0.000 1.483 253 N HN 0.157 nan 8.380 nan 0.000 0.553 254 R N 0.586 121.114 120.500 0.046 0.000 2.771 254 R HA 0.339 4.626 4.340 -0.089 0.000 0.274 254 R C -1.079 175.252 176.300 0.052 0.000 0.987 254 R CA -0.677 55.466 56.100 0.071 0.000 0.908 254 R CB 2.128 32.495 30.300 0.112 0.000 1.213 254 R HN 0.300 nan 8.270 nan 0.000 0.468 255 Q N 1.701 121.547 119.800 0.077 0.000 2.340 255 Q HA 0.463 4.750 4.340 -0.089 0.000 0.268 255 Q C -0.816 175.247 176.000 0.104 0.000 1.031 255 Q CA -0.635 55.205 55.803 0.063 0.000 0.804 255 Q CB 2.727 31.497 28.738 0.053 0.000 1.286 255 Q HN 0.427 nan 8.270 nan 0.000 0.448 256 I N 3.008 123.624 120.570 0.077 0.000 2.342 256 I HA 0.280 4.396 4.170 -0.089 0.000 0.291 256 I C -0.081 176.128 176.117 0.152 0.000 1.010 256 I CA -0.625 60.758 61.300 0.139 0.000 1.308 256 I CB 0.627 38.650 38.000 0.037 0.000 1.400 256 I HN 0.226 nan 8.210 nan 0.000 0.488 257 K N 4.997 125.516 120.400 0.199 0.000 2.156 257 K HA 0.747 5.013 4.320 -0.089 0.000 0.254 257 K C -0.601 176.088 176.600 0.148 0.000 0.950 257 K CA -0.624 55.738 56.287 0.124 0.000 0.849 257 K CB 2.222 34.764 32.500 0.070 0.000 1.100 257 K HN 0.654 nan 8.250 nan 0.000 0.434 258 A N 0.687 123.486 122.820 -0.034 0.000 2.325 258 A HA 0.365 4.631 4.320 -0.089 0.000 0.333 258 A C 0.814 178.156 177.584 -0.404 0.000 1.155 258 A CA -0.414 51.434 52.037 -0.316 0.000 0.814 258 A CB 0.691 19.285 19.000 -0.676 0.000 1.206 258 A HN 0.725 nan 8.150 nan 0.000 0.482 259 S N 0.511 115.870 115.700 -0.568 0.000 2.548 259 S HA 0.298 4.715 4.470 -0.089 0.000 0.215 259 S C 0.251 174.849 174.600 -0.003 0.000 0.976 259 S CA 0.230 58.147 58.200 -0.471 0.000 0.908 259 S CB -0.695 61.786 63.200 -1.197 0.000 0.781 259 S HN 0.944 nan 8.310 nan 0.000 0.519 260 F N 0.000 119.906 119.950 -0.073 0.000 2.286 260 F HA 0.000 4.473 4.527 -0.090 0.000 0.279 260 F CA 0.000 57.938 58.000 -0.103 0.000 1.383 260 F CB 0.000 38.875 39.000 -0.208 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574