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 2xfw_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHHATNLRGV MAALLTPFDQ QQALDKASLR RLVQFNIQQG IDGLYVGGST DATA SEQUENCE GEAFVQSLSE REQVLEIVAE EAKGKIKLIA HVGCVSTAES QQLAASAKRY DATA SEQUENCE GFDAVSAVTP FYYPFSFEEH CDHYRAIIDS ADGLPMVVYN IPALSGVKLT DATA SEQUENCE LDQINTLVTL PGVGALXQTS GDLYQMEQIR REHPDLVLYN GYDNIFASGL DATA SEQUENCE LAGADGGIGS TYNIMGWRYQ GIVKALKEGD IQTAQKLQTE CNKVIDLLIK DATA SEQUENCE TGVFRGLKTV LHYMDVVSVP LCRKPFGPVD EKYLPELKAL AQQLMQERG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.398 175.328 0.116 0.000 0.993 -1 H CA 0.000 56.100 56.048 0.087 0.000 1.023 -1 H CB 0.000 29.805 29.762 0.071 0.000 1.292 0 H N 1.704 120.881 119.070 0.178 0.000 2.357 0 H HA -0.199 4.356 4.556 -0.002 0.000 0.296 0 H C 2.100 177.523 175.328 0.158 0.000 1.108 0 H CA 2.483 58.608 56.048 0.129 0.000 1.273 0 H CB -0.204 29.612 29.762 0.090 0.000 1.367 0 H HN 0.507 nan 8.280 nan 0.000 0.498 1 H N -0.961 118.131 119.070 0.037 0.000 2.423 1 H HA -0.005 4.550 4.556 -0.001 0.000 0.297 1 H C 1.663 176.973 175.328 -0.030 0.000 1.075 1 H CA 0.657 56.689 56.048 -0.027 0.000 1.342 1 H CB 0.043 29.831 29.762 0.042 0.000 1.395 1 H HN 0.506 nan 8.280 nan 0.000 0.530 2 A N 0.060 122.859 122.820 -0.035 0.000 2.278 2 A HA 0.027 4.347 4.320 -0.001 0.000 0.212 2 A C 2.053 179.597 177.584 -0.066 0.000 1.213 2 A CA 0.490 52.470 52.037 -0.096 0.000 0.840 2 A CB -0.442 18.544 19.000 -0.022 0.000 0.866 2 A HN 0.436 nan 8.150 nan 0.000 0.489 3 T N 2.391 116.904 114.554 -0.068 0.000 2.714 3 T HA -0.264 4.085 4.350 -0.001 0.000 0.268 3 T C 1.837 176.509 174.700 -0.046 0.000 1.036 3 T CA 1.747 63.809 62.100 -0.063 0.000 1.148 3 T CB -0.580 68.230 68.868 -0.096 0.000 0.856 3 T HN 0.894 nan 8.240 nan 0.000 0.462 4 N N 1.881 120.552 118.700 -0.048 0.000 2.519 4 N HA -0.080 4.659 4.740 -0.001 0.000 0.186 4 N C 1.552 177.069 175.510 0.011 0.000 1.062 4 N CA 0.739 53.776 53.050 -0.021 0.000 0.910 4 N CB -0.564 37.905 38.487 -0.030 0.000 0.958 4 N HN 0.415 nan 8.380 nan 0.000 0.445 5 L N -0.170 121.064 121.223 0.020 0.000 2.554 5 L HA 0.128 4.467 4.340 -0.001 0.000 0.226 5 L C 1.411 178.354 176.870 0.121 0.000 1.137 5 L CA -0.193 54.706 54.840 0.097 0.000 0.863 5 L CB -0.234 41.899 42.059 0.124 0.000 0.985 5 L HN 0.094 nan 8.230 nan 0.000 0.451 6 R N 0.980 121.494 120.500 0.024 0.000 2.537 6 R HA 0.376 4.715 4.340 -0.001 0.000 0.280 6 R C 0.135 176.494 176.300 0.098 0.000 1.058 6 R CA 0.922 57.020 56.100 -0.003 0.000 1.057 6 R CB 0.470 30.748 30.300 -0.036 0.000 0.973 6 R HN 0.197 nan 8.270 nan 0.000 0.438 7 G N 1.247 110.143 108.800 0.160 0.000 2.350 7 G HA2 0.040 3.999 3.960 -0.001 0.000 0.282 7 G HA3 0.040 3.999 3.960 -0.001 0.000 0.282 7 G C -1.768 173.301 174.900 0.282 0.000 1.314 7 G CA -0.692 44.521 45.100 0.189 0.000 0.915 7 G HN 0.488 nan 8.290 nan 0.000 0.499 8 V N 1.388 121.430 119.914 0.213 0.000 2.328 8 V HA 0.677 4.796 4.120 -0.001 0.000 0.278 8 V C 0.269 176.481 176.094 0.197 0.000 1.021 8 V CA -0.035 62.389 62.300 0.208 0.000 0.838 8 V CB 0.921 32.762 31.823 0.030 0.000 0.999 8 V HN 0.611 nan 8.190 nan 0.000 0.447 9 M N 4.211 123.966 119.600 0.260 0.000 2.259 9 M HA 0.641 5.120 4.480 -0.001 0.000 0.304 9 M C -0.053 176.301 176.300 0.090 0.000 1.019 9 M CA -0.495 54.883 55.300 0.129 0.000 0.922 9 M CB 2.181 34.782 32.600 0.003 0.000 1.600 9 M HN 0.610 nan 8.290 nan 0.000 0.433 10 A N 2.427 125.307 122.820 0.099 0.000 2.440 10 A HA 0.649 4.969 4.320 -0.001 0.000 0.251 10 A C 0.380 177.892 177.584 -0.120 0.000 1.089 10 A CA -0.437 51.584 52.037 -0.027 0.000 0.779 10 A CB 0.215 19.248 19.000 0.056 0.000 1.022 10 A HN 0.917 nan 8.150 nan 0.000 0.492 11 A N 3.036 125.702 122.820 -0.256 0.000 2.437 11 A HA 0.462 4.781 4.320 -0.001 0.000 0.303 11 A C 0.106 177.615 177.584 -0.126 0.000 1.324 11 A CA -0.351 51.589 52.037 -0.163 0.000 0.983 11 A CB -0.597 18.237 19.000 -0.277 0.000 1.142 11 A HN 1.125 nan 8.150 nan 0.000 0.541 12 L N 3.437 124.619 121.223 -0.070 0.000 2.499 12 L HA 0.234 4.573 4.340 -0.001 0.000 0.273 12 L C -0.010 176.771 176.870 -0.150 0.000 1.195 12 L CA 0.409 55.200 54.840 -0.081 0.000 0.882 12 L CB 0.145 42.174 42.059 -0.050 0.000 1.133 12 L HN 0.600 nan 8.230 nan 0.000 0.483 13 L N 4.268 125.398 121.223 -0.155 0.000 2.417 13 L HA 0.298 4.637 4.340 -0.001 0.000 0.268 13 L C 0.482 177.208 176.870 -0.239 0.000 1.158 13 L CA -0.125 54.584 54.840 -0.220 0.000 0.819 13 L CB 0.613 42.568 42.059 -0.174 0.000 1.112 13 L HN 0.593 nan 8.230 nan 0.000 0.458 14 T N 3.172 117.526 114.554 -0.333 0.000 2.781 14 T HA 0.322 4.671 4.350 -0.001 0.000 0.305 14 T C -2.402 171.857 174.700 -0.735 0.000 1.001 14 T CA -1.224 60.589 62.100 -0.478 0.000 0.950 14 T CB 0.975 69.531 68.868 -0.521 0.000 0.955 14 T HN 0.262 nan 8.240 nan 0.000 0.471 15 P HA 0.390 nan 4.420 nan 0.000 0.271 15 P C -0.856 176.100 177.300 -0.574 0.000 1.216 15 P CA -0.303 62.540 63.100 -0.429 0.000 0.776 15 P CB 0.421 31.995 31.700 -0.211 0.000 0.881 16 F N 0.720 120.651 119.950 -0.032 0.000 2.611 16 F HA 0.403 4.929 4.527 -0.002 0.000 0.324 16 F C 0.718 176.504 175.800 -0.022 0.000 1.061 16 F CA -0.592 57.396 58.000 -0.021 0.000 0.954 16 F CB 0.958 39.952 39.000 -0.011 0.000 1.301 16 F HN 0.265 nan 8.300 nan 0.000 0.482 17 D N -0.690 119.828 120.400 0.196 0.000 2.549 17 D HA 0.155 4.795 4.640 -0.001 0.000 0.270 17 D C 0.742 177.086 176.300 0.073 0.000 1.181 17 D CA -0.546 53.512 54.000 0.095 0.000 1.070 17 D CB 0.252 41.090 40.800 0.063 0.000 1.154 17 D HN 0.484 nan 8.370 nan 0.000 0.602 18 Q N -0.890 118.932 119.800 0.037 0.000 2.364 18 Q HA -0.149 4.190 4.340 -0.001 0.000 0.207 18 Q C 0.813 176.822 176.000 0.014 0.000 0.970 18 Q CA 1.117 56.931 55.803 0.019 0.000 0.888 18 Q CB -0.447 28.296 28.738 0.008 0.000 0.951 18 Q HN 0.490 nan 8.270 nan 0.000 0.469 19 Q N 0.455 120.267 119.800 0.020 0.000 2.403 19 Q HA 0.068 4.407 4.340 -0.001 0.000 0.203 19 Q C 0.285 176.284 176.000 -0.002 0.000 0.932 19 Q CA 0.233 56.042 55.803 0.010 0.000 0.945 19 Q CB 0.304 29.052 28.738 0.016 0.000 1.045 19 Q HN 0.459 nan 8.270 nan 0.000 0.511 20 Q N -2.129 117.670 119.800 -0.001 0.000 2.342 20 Q HA -0.173 4.166 4.340 -0.001 0.000 0.196 20 Q C 0.028 176.021 176.000 -0.012 0.000 0.629 20 Q CA 0.929 56.688 55.803 -0.073 0.000 1.365 20 Q CB -2.020 26.638 28.738 -0.133 0.000 1.406 20 Q HN 0.412 nan 8.270 nan 0.000 0.840 21 A N 0.884 123.751 122.820 0.079 0.000 2.366 21 A HA 0.501 4.820 4.320 -0.001 0.000 0.249 21 A C 0.619 178.365 177.584 0.270 0.000 1.084 21 A CA -0.355 51.760 52.037 0.129 0.000 0.794 21 A CB 0.270 19.316 19.000 0.076 0.000 1.034 21 A HN 0.255 nan 8.150 nan 0.000 0.491 22 L N 1.146 122.514 121.223 0.242 0.000 2.525 22 L HA 0.032 4.371 4.340 -0.001 0.000 0.278 22 L C 0.161 177.067 176.870 0.061 0.000 1.218 22 L CA 0.121 55.053 54.840 0.153 0.000 0.878 22 L CB 0.184 42.283 42.059 0.067 0.000 1.127 22 L HN 0.687 nan 8.230 nan 0.000 0.492 23 D N 3.267 123.662 120.400 -0.009 0.000 2.485 23 D HA 0.124 4.763 4.640 -0.001 0.000 0.221 23 D C 0.728 176.995 176.300 -0.054 0.000 1.112 23 D CA -0.294 53.693 54.000 -0.021 0.000 0.911 23 D CB 0.871 41.657 40.800 -0.023 0.000 1.019 23 D HN 0.374 nan 8.370 nan 0.000 0.516 24 K N 1.695 122.073 120.400 -0.036 0.000 2.155 24 K HA -0.042 4.277 4.320 -0.001 0.000 0.203 24 K C 1.838 178.413 176.600 -0.041 0.000 1.052 24 K CA 0.986 57.247 56.287 -0.044 0.000 0.948 24 K CB 0.196 32.676 32.500 -0.033 0.000 0.728 24 K HN 0.379 nan 8.250 nan 0.000 0.448 25 A N 1.062 123.864 122.820 -0.031 0.000 1.902 25 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 25 A C 2.196 179.761 177.584 -0.033 0.000 1.181 25 A CA 1.819 53.840 52.037 -0.027 0.000 0.623 25 A CB -0.502 18.487 19.000 -0.018 0.000 0.818 25 A HN 0.153 nan 8.150 nan 0.000 0.443 26 S N -0.604 115.072 115.700 -0.041 0.000 2.383 26 S HA -0.099 4.370 4.470 -0.001 0.000 0.227 26 S C 1.834 176.397 174.600 -0.061 0.000 1.026 26 S CA 1.206 59.375 58.200 -0.051 0.000 0.981 26 S CB -0.399 62.768 63.200 -0.056 0.000 0.818 26 S HN 0.496 nan 8.310 nan 0.000 0.472 27 L N 2.370 123.549 121.223 -0.074 0.000 2.012 27 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 27 L C 2.202 179.046 176.870 -0.044 0.000 1.073 27 L CA 1.795 56.589 54.840 -0.076 0.000 0.748 27 L CB -0.482 41.522 42.059 -0.092 0.000 0.891 27 L HN 0.135 nan 8.230 nan 0.000 0.431 28 R N -0.918 119.561 120.500 -0.036 0.000 2.091 28 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 28 R C 2.422 178.721 176.300 -0.002 0.000 1.136 28 R CA 1.694 57.781 56.100 -0.021 0.000 0.959 28 R CB -0.413 29.873 30.300 -0.023 0.000 0.856 28 R HN 0.394 nan 8.270 nan 0.000 0.437 29 R N 0.317 120.814 120.500 -0.006 0.000 2.081 29 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 29 R C 2.269 178.599 176.300 0.051 0.000 1.131 29 R CA 1.115 57.221 56.100 0.010 0.000 0.960 29 R CB -0.365 29.921 30.300 -0.024 0.000 0.856 29 R HN 0.112 nan 8.270 nan 0.000 0.436 30 L N 0.554 121.794 121.223 0.028 0.000 2.093 30 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 30 L C 2.007 178.949 176.870 0.121 0.000 1.085 30 L CA 1.417 56.305 54.840 0.081 0.000 0.755 30 L CB -0.225 41.842 42.059 0.015 0.000 0.904 30 L HN -0.104 nan 8.230 nan 0.000 0.435 31 V N -0.409 119.538 119.914 0.056 0.000 2.287 31 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 31 V C 2.651 178.781 176.094 0.060 0.000 1.053 31 V CA 1.737 64.061 62.300 0.041 0.000 1.027 31 V CB -0.680 31.145 31.823 0.003 0.000 0.646 31 V HN 0.504 nan 8.190 nan 0.000 0.447 32 Q N -1.204 118.639 119.800 0.071 0.000 2.167 32 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 32 Q C 2.049 178.124 176.000 0.124 0.000 0.970 32 Q CA 1.479 57.326 55.803 0.073 0.000 0.855 32 Q CB -0.546 28.229 28.738 0.061 0.000 0.911 32 Q HN 0.664 nan 8.270 nan 0.000 0.438 33 F N 2.242 122.200 119.950 0.012 0.000 2.134 33 F HA -0.150 4.376 4.527 -0.002 0.000 0.299 33 F C 1.824 177.656 175.800 0.053 0.000 1.097 33 F CA 1.130 59.149 58.000 0.032 0.000 1.264 33 F CB -0.164 38.858 39.000 0.036 0.000 1.001 33 F HN 0.091 nan 8.300 nan 0.000 0.479 34 N N 0.835 119.576 118.700 0.070 0.000 2.084 34 N HA -0.177 4.562 4.740 -0.001 0.000 0.190 34 N C 2.119 177.606 175.510 -0.040 0.000 1.030 34 N CA 1.912 54.955 53.050 -0.011 0.000 0.849 34 N CB -0.392 38.129 38.487 0.056 0.000 1.012 34 N HN 0.346 nan 8.380 nan 0.000 0.423 35 I N 1.720 122.281 120.570 -0.014 0.000 2.151 35 I HA -0.301 3.869 4.170 -0.001 0.000 0.243 35 I C 2.173 178.264 176.117 -0.043 0.000 1.080 35 I CA 1.327 62.615 61.300 -0.020 0.000 1.339 35 I CB -0.269 37.725 38.000 -0.010 0.000 1.039 35 I HN 0.151 nan 8.210 nan 0.000 0.409 36 Q N 0.098 119.857 119.800 -0.067 0.000 2.291 36 Q HA -0.211 4.128 4.340 -0.001 0.000 0.205 36 Q C 2.023 177.941 176.000 -0.137 0.000 0.970 36 Q CA 0.943 56.691 55.803 -0.092 0.000 0.876 36 Q CB -0.078 28.613 28.738 -0.077 0.000 0.935 36 Q HN 0.580 nan 8.270 nan 0.000 0.455 37 Q N -0.725 118.972 119.800 -0.172 0.000 2.436 37 Q HA -0.004 4.335 4.340 -0.001 0.000 0.209 37 Q C 0.761 176.761 176.000 -0.001 0.000 0.965 37 Q CA 0.570 56.319 55.803 -0.090 0.000 0.910 37 Q CB 0.364 29.085 28.738 -0.028 0.000 0.980 37 Q HN 0.546 nan 8.270 nan 0.000 0.491 38 G N 1.396 110.185 108.800 -0.019 0.000 2.137 38 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.237 38 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.237 38 G C -0.006 174.906 174.900 0.021 0.000 1.002 38 G CA -0.164 44.938 45.100 0.003 0.000 0.702 38 G HN 0.291 nan 8.290 nan 0.000 0.515 39 I N 0.861 121.443 120.570 0.020 0.000 2.813 39 I HA 0.207 4.377 4.170 -0.001 0.000 0.287 39 I C 1.274 177.411 176.117 0.035 0.000 1.196 39 I CA 0.001 61.320 61.300 0.033 0.000 1.421 39 I CB 0.628 38.653 38.000 0.042 0.000 1.365 39 I HN 0.154 nan 8.210 nan 0.000 0.591 40 D N 4.538 124.968 120.400 0.051 0.000 2.277 40 D HA 0.168 4.807 4.640 -0.001 0.000 0.208 40 D C 0.578 176.908 176.300 0.051 0.000 0.962 40 D CA 1.076 55.110 54.000 0.055 0.000 0.865 40 D CB 0.198 41.047 40.800 0.081 0.000 0.939 40 D HN 0.677 nan 8.370 nan 0.000 0.510 41 G N -0.802 108.030 108.800 0.053 0.000 2.349 41 G HA2 0.480 4.439 3.960 -0.001 0.000 0.294 41 G HA3 0.480 4.439 3.960 -0.001 0.000 0.294 41 G C -1.985 172.941 174.900 0.043 0.000 1.380 41 G CA -0.831 44.294 45.100 0.041 0.000 0.811 41 G HN 0.028 nan 8.290 nan 0.000 0.519 42 L N -0.084 121.161 121.223 0.038 0.000 2.401 42 L HA 0.540 4.879 4.340 -0.001 0.000 0.266 42 L C -1.470 175.456 176.870 0.093 0.000 0.991 42 L CA -0.981 53.888 54.840 0.048 0.000 0.818 42 L CB 2.695 44.771 42.059 0.028 0.000 1.321 42 L HN 0.652 nan 8.230 nan 0.000 0.413 43 Y N 2.962 123.212 120.300 -0.084 0.000 2.356 43 Y HA 0.572 5.121 4.550 -0.001 0.000 0.334 43 Y C -0.771 175.082 175.900 -0.077 0.000 0.958 43 Y CA -0.637 57.401 58.100 -0.104 0.000 1.196 43 Y CB 1.262 39.577 38.460 -0.242 0.000 1.137 43 Y HN 0.209 nan 8.280 nan 0.000 0.485 44 V N 5.363 125.160 119.914 -0.194 0.000 2.483 44 V HA 0.542 4.661 4.120 -0.001 0.000 0.295 44 V C 0.709 176.679 176.094 -0.207 0.000 1.035 44 V CA -0.233 61.996 62.300 -0.117 0.000 0.896 44 V CB 1.143 32.993 31.823 0.044 0.000 0.986 44 V HN 1.034 nan 8.190 nan 0.000 0.447 45 G N 3.374 112.082 108.800 -0.153 0.000 2.221 45 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.265 45 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.265 45 G C 0.494 175.338 174.900 -0.093 0.000 1.041 45 G CA 0.225 45.244 45.100 -0.135 0.000 0.807 45 G HN 1.319 nan 8.290 nan 0.000 0.502 46 G N -0.691 108.016 108.800 -0.154 0.000 2.509 46 G HA2 0.550 4.509 3.960 -0.001 0.000 0.269 46 G HA3 0.550 4.509 3.960 -0.001 0.000 0.269 46 G C 1.335 176.107 174.900 -0.215 0.000 1.416 46 G CA 0.866 45.847 45.100 -0.199 0.000 1.052 46 G HN 0.609 nan 8.290 nan 0.000 0.542 47 S N -0.731 114.947 115.700 -0.037 0.000 2.359 47 S HA -0.153 4.316 4.470 -0.001 0.000 0.224 47 S C 2.558 177.058 174.600 -0.167 0.000 1.035 47 S CA 2.005 60.276 58.200 0.118 0.000 1.018 47 S CB -0.552 62.858 63.200 0.350 0.000 0.876 47 S HN 0.603 nan 8.310 nan 0.000 0.448 48 T N 1.334 115.692 114.554 -0.327 0.000 2.833 48 T HA -0.049 4.300 4.350 -0.001 0.000 0.269 48 T C 1.773 175.996 174.700 -0.794 0.000 1.054 48 T CA 1.261 62.837 62.100 -0.872 0.000 1.135 48 T CB -0.542 68.071 68.868 -0.425 0.000 0.869 48 T HN 0.549 nan 8.240 nan 0.000 0.466 49 G N 0.407 108.955 108.800 -0.420 0.000 2.956 49 G HA2 0.099 4.058 3.960 -0.001 0.000 0.207 49 G HA3 0.099 4.058 3.960 -0.001 0.000 0.207 49 G C 0.188 174.946 174.900 -0.236 0.000 1.162 49 G CA -0.110 44.802 45.100 -0.312 0.000 0.796 49 G HN 0.593 nan 8.290 nan 0.000 0.527 50 E N -1.542 118.517 120.200 -0.235 0.000 2.476 50 E HA -0.305 4.044 4.350 -0.001 0.000 0.251 50 E C 1.767 178.346 176.600 -0.034 0.000 1.130 50 E CA 0.025 56.429 56.400 0.007 0.000 0.736 50 E CB -1.435 28.392 29.700 0.212 0.000 1.298 50 E HN 0.513 nan 8.360 nan 0.000 0.400 51 A N -0.032 122.610 122.820 -0.298 0.000 1.903 51 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 51 A C 1.461 178.852 177.584 -0.322 0.000 1.191 51 A CA 1.923 53.697 52.037 -0.438 0.000 0.638 51 A CB -0.492 18.025 19.000 -0.805 0.000 0.823 51 A HN 0.337 nan 8.150 nan 0.000 0.451 52 F N -0.619 119.463 119.950 0.219 0.000 2.811 52 F HA 0.164 4.690 4.527 -0.001 0.000 0.301 52 F C 1.460 177.361 175.800 0.169 0.000 1.151 52 F CA 0.535 58.670 58.000 0.226 0.000 1.412 52 F CB -0.140 39.029 39.000 0.281 0.000 1.113 52 F HN 0.134 nan 8.300 nan 0.000 0.579 53 V N -2.901 117.149 119.914 0.227 0.000 3.085 53 V HA 0.358 4.477 4.120 -0.001 0.000 0.345 53 V C -0.016 176.136 176.094 0.097 0.000 1.397 53 V CA -0.278 62.112 62.300 0.150 0.000 1.165 53 V CB -0.753 31.151 31.823 0.136 0.000 1.153 53 V HN 0.155 nan 8.190 nan 0.000 0.495 54 Q N 1.190 121.056 119.800 0.111 0.000 2.387 54 Q HA 0.655 4.994 4.340 -0.001 0.000 0.273 54 Q C 0.079 176.126 176.000 0.078 0.000 1.089 54 Q CA -0.318 55.544 55.803 0.098 0.000 0.824 54 Q CB 2.498 31.306 28.738 0.116 0.000 1.367 54 Q HN 0.630 nan 8.270 nan 0.000 0.443 55 S N 0.526 116.264 115.700 0.063 0.000 2.624 55 S HA 0.245 4.715 4.470 -0.001 0.000 0.263 55 S C 1.174 175.799 174.600 0.040 0.000 1.287 55 S CA -0.595 57.635 58.200 0.049 0.000 0.990 55 S CB 0.404 63.627 63.200 0.038 0.000 0.950 55 S HN 0.673 nan 8.310 nan 0.000 0.561 56 L N 1.028 122.269 121.223 0.030 0.000 2.042 56 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 56 L C 3.090 179.970 176.870 0.017 0.000 1.076 56 L CA 1.710 56.559 54.840 0.014 0.000 0.749 56 L CB -1.077 40.984 42.059 0.004 0.000 0.893 56 L HN 0.926 nan 8.230 nan 0.000 0.432 57 S N -0.128 115.586 115.700 0.024 0.000 2.370 57 S HA -0.227 4.242 4.470 -0.001 0.000 0.226 57 S C 1.828 176.448 174.600 0.034 0.000 1.033 57 S CA 1.725 59.943 58.200 0.030 0.000 1.011 57 S CB -0.099 63.117 63.200 0.027 0.000 0.852 57 S HN 0.463 nan 8.310 nan 0.000 0.457 58 E N 0.329 120.552 120.200 0.038 0.000 2.047 58 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 58 E C 2.531 179.147 176.600 0.028 0.000 0.987 58 E CA 1.007 57.435 56.400 0.046 0.000 0.799 58 E CB -0.138 29.609 29.700 0.079 0.000 0.752 58 E HN 0.468 nan 8.360 nan 0.000 0.449 59 R N 0.907 121.418 120.500 0.019 0.000 2.091 59 R HA -0.164 4.175 4.340 -0.001 0.000 0.238 59 R C 2.238 178.536 176.300 -0.004 0.000 1.136 59 R CA 1.467 57.561 56.100 -0.010 0.000 0.959 59 R CB -0.174 30.109 30.300 -0.029 0.000 0.856 59 R HN 0.239 nan 8.270 nan 0.000 0.437 60 E N 0.555 120.774 120.200 0.032 0.000 2.077 60 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 60 E C 2.142 178.783 176.600 0.069 0.000 0.989 60 E CA 1.180 57.650 56.400 0.116 0.000 0.800 60 E CB 0.002 29.789 29.700 0.144 0.000 0.746 60 E HN 0.404 nan 8.360 nan 0.000 0.452 61 Q N 0.246 120.055 119.800 0.015 0.000 2.096 61 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 61 Q C 2.360 178.320 176.000 -0.066 0.000 0.982 61 Q CA 1.396 57.176 55.803 -0.037 0.000 0.850 61 Q CB -0.040 28.689 28.738 -0.016 0.000 0.901 61 Q HN 0.146 nan 8.270 nan 0.000 0.422 62 V N 1.043 120.932 119.914 -0.041 0.000 2.307 62 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 62 V C 2.199 178.283 176.094 -0.018 0.000 1.045 62 V CA 1.525 63.796 62.300 -0.048 0.000 1.024 62 V CB -0.543 31.244 31.823 -0.060 0.000 0.651 62 V HN 0.348 nan 8.190 nan 0.000 0.449 63 L N -0.108 121.119 121.223 0.008 0.000 2.012 63 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 63 L C 2.636 179.576 176.870 0.117 0.000 1.073 63 L CA 2.264 57.179 54.840 0.125 0.000 0.748 63 L CB -0.605 41.479 42.059 0.042 0.000 0.891 63 L HN 0.454 nan 8.230 nan 0.000 0.431 64 E N 0.698 120.712 120.200 -0.309 0.000 2.051 64 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 64 E C 2.305 178.734 176.600 -0.285 0.000 0.991 64 E CA 1.297 57.260 56.400 -0.729 0.000 0.799 64 E CB -0.044 29.071 29.700 -0.975 0.000 0.748 64 E HN 0.455 nan 8.360 nan 0.000 0.449 65 I N 0.438 120.907 120.570 -0.169 0.000 2.226 65 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 65 I C 2.382 178.456 176.117 -0.071 0.000 1.100 65 I CA 0.677 61.914 61.300 -0.104 0.000 1.374 65 I CB -0.113 37.839 38.000 -0.079 0.000 1.057 65 I HN 0.067 nan 8.210 nan 0.000 0.413 66 V N 1.025 120.921 119.914 -0.029 0.000 2.343 66 V HA -0.311 3.808 4.120 -0.001 0.000 0.247 66 V C 2.696 178.726 176.094 -0.107 0.000 1.051 66 V CA 2.008 64.292 62.300 -0.026 0.000 1.036 66 V CB -1.078 30.776 31.823 0.052 0.000 0.654 66 V HN 0.506 nan 8.190 nan 0.000 0.451 67 A N -0.397 122.347 122.820 -0.128 0.000 1.902 67 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 67 A C 2.169 179.672 177.584 -0.134 0.000 1.181 67 A CA 1.829 53.731 52.037 -0.226 0.000 0.623 67 A CB -0.479 18.441 19.000 -0.134 0.000 0.818 67 A HN 0.617 nan 8.150 nan 0.000 0.443 68 E N -0.385 119.753 120.200 -0.102 0.000 2.085 68 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 68 E C 1.933 178.493 176.600 -0.068 0.000 0.994 68 E CA 1.344 57.697 56.400 -0.078 0.000 0.801 68 E CB -0.105 29.549 29.700 -0.077 0.000 0.743 68 E HN 0.543 nan 8.360 nan 0.000 0.453 69 E N -0.609 119.549 120.200 -0.069 0.000 2.158 69 E HA -0.045 4.305 4.350 -0.001 0.000 0.191 69 E C 1.357 177.922 176.600 -0.059 0.000 0.982 69 E CA 0.947 57.315 56.400 -0.054 0.000 0.823 69 E CB 0.383 30.057 29.700 -0.044 0.000 0.766 69 E HN 0.238 nan 8.360 nan 0.000 0.468 70 A N 0.422 123.189 122.820 -0.087 0.000 2.427 70 A HA 0.095 4.414 4.320 -0.001 0.000 0.225 70 A C 0.986 178.501 177.584 -0.115 0.000 1.257 70 A CA -0.332 51.650 52.037 -0.092 0.000 0.985 70 A CB 0.249 19.191 19.000 -0.096 0.000 1.136 70 A HN -0.013 nan 8.150 nan 0.000 0.538 71 K N 0.509 120.823 120.400 -0.143 0.000 2.511 71 K HA 0.277 4.596 4.320 -0.001 0.000 0.280 71 K C 1.230 177.778 176.600 -0.086 0.000 1.008 71 K CA 1.177 57.378 56.287 -0.144 0.000 1.050 71 K CB -0.098 32.321 32.500 -0.136 0.000 0.889 71 K HN 0.920 nan 8.250 nan 0.000 0.484 72 G N 3.594 112.349 108.800 -0.075 0.000 2.234 72 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.260 72 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.260 72 G C 0.752 175.629 174.900 -0.037 0.000 0.987 72 G CA 0.733 45.805 45.100 -0.046 0.000 0.625 72 G HN 0.713 nan 8.290 nan 0.000 0.532 73 K N -0.288 120.086 120.400 -0.044 0.000 2.287 73 K HA 0.475 4.794 4.320 -0.001 0.000 0.199 73 K C 1.235 177.818 176.600 -0.027 0.000 1.061 73 K CA 1.209 57.477 56.287 -0.032 0.000 0.976 73 K CB 0.415 32.895 32.500 -0.034 0.000 0.898 73 K HN 0.732 nan 8.250 nan 0.000 0.492 74 I N -2.289 118.259 120.570 -0.037 0.000 3.191 74 I HA 0.410 4.579 4.170 -0.001 0.000 0.313 74 I C -1.198 174.898 176.117 -0.035 0.000 1.193 74 I CA -1.500 59.785 61.300 -0.024 0.000 0.968 74 I CB 1.573 39.563 38.000 -0.016 0.000 1.262 74 I HN -0.351 nan 8.210 nan 0.000 0.456 75 K N 2.756 123.150 120.400 -0.009 0.000 2.295 75 K HA 0.543 4.862 4.320 -0.001 0.000 0.270 75 K C -0.937 175.651 176.600 -0.021 0.000 1.011 75 K CA -0.145 56.140 56.287 -0.005 0.000 0.953 75 K CB 0.940 33.464 32.500 0.041 0.000 0.956 75 K HN 0.557 nan 8.250 nan 0.000 0.477 76 L N 4.346 125.542 121.223 -0.044 0.000 2.372 76 L HA 0.496 4.836 4.340 -0.001 0.000 0.274 76 L C -0.298 176.680 176.870 0.181 0.000 0.988 76 L CA -0.553 54.248 54.840 -0.066 0.000 0.833 76 L CB 1.165 42.916 42.059 -0.514 0.000 1.236 76 L HN 0.396 nan 8.230 nan 0.000 0.410 77 I N 2.841 123.558 120.570 0.244 0.000 2.406 77 I HA 0.509 4.678 4.170 -0.001 0.000 0.290 77 I C 0.217 176.375 176.117 0.068 0.000 0.999 77 I CA -0.533 60.885 61.300 0.198 0.000 1.124 77 I CB 2.094 40.181 38.000 0.144 0.000 1.289 77 I HN 0.615 nan 8.210 nan 0.000 0.441 78 A N 4.704 127.473 122.820 -0.085 0.000 2.260 78 A HA 0.307 4.626 4.320 -0.001 0.000 0.312 78 A C -0.481 176.858 177.584 -0.409 0.000 1.321 78 A CA -0.308 51.455 52.037 -0.456 0.000 0.928 78 A CB -0.247 18.228 19.000 -0.875 0.000 1.158 78 A HN 0.775 nan 8.150 nan 0.000 0.542 79 H N 2.764 121.492 119.070 -0.569 0.000 3.015 79 H HA 0.322 4.877 4.556 -0.001 0.000 0.268 79 H C 0.710 175.906 175.328 -0.219 0.000 1.113 79 H CA 0.464 56.256 56.048 -0.427 0.000 1.479 79 H CB 0.865 30.324 29.762 -0.504 0.000 1.493 79 H HN 0.465 nan 8.280 nan 0.000 0.486 80 V N 2.402 121.912 119.914 -0.673 0.000 3.578 80 V HA 0.457 4.576 4.120 -0.001 0.000 0.290 80 V C 1.127 176.971 176.094 -0.416 0.000 1.376 80 V CA 0.154 62.185 62.300 -0.447 0.000 1.083 80 V CB -0.189 31.456 31.823 -0.297 0.000 0.911 80 V HN 0.751 nan 8.190 nan 0.000 0.433 81 G N -0.233 108.131 108.800 -0.725 0.000 2.406 81 G HA2 0.436 4.395 3.960 -0.001 0.000 0.251 81 G HA3 0.436 4.395 3.960 -0.001 0.000 0.251 81 G C -0.380 174.672 174.900 0.252 0.000 1.271 81 G CA 0.313 45.352 45.100 -0.101 0.000 0.859 81 G HN 0.524 nan 8.290 nan 0.000 0.540 82 C N 0.784 120.221 119.300 0.227 0.000 3.213 82 C HA 0.389 4.848 4.460 -0.001 0.000 0.319 82 C C 1.735 176.751 174.990 0.043 0.000 1.386 82 C CA -0.551 58.600 59.018 0.221 0.000 1.494 82 C CB 1.463 29.272 27.740 0.115 0.000 1.905 82 C HN 0.548 nan 8.230 nan 0.000 0.456 83 V N 1.183 120.996 119.914 -0.170 0.000 2.307 83 V HA -0.098 4.021 4.120 -0.001 0.000 0.245 83 V C 1.425 177.447 176.094 -0.119 0.000 1.045 83 V CA 2.117 64.245 62.300 -0.287 0.000 1.024 83 V CB -0.458 31.168 31.823 -0.329 0.000 0.651 83 V HN 0.903 nan 8.190 nan 0.000 0.449 84 S N -0.060 115.619 115.700 -0.036 0.000 2.516 84 S HA -0.015 4.454 4.470 -0.001 0.000 0.282 84 S C 1.400 176.019 174.600 0.031 0.000 1.286 84 S CA 0.314 58.504 58.200 -0.017 0.000 1.066 84 S CB 1.054 64.248 63.200 -0.011 0.000 0.884 84 S HN 0.530 nan 8.310 nan 0.000 0.491 85 T N 5.551 120.117 114.554 0.020 0.000 2.746 85 T HA -0.087 4.262 4.350 -0.001 0.000 0.267 85 T C 2.148 176.774 174.700 -0.123 0.000 1.039 85 T CA 1.502 63.562 62.100 -0.067 0.000 1.142 85 T CB -0.649 68.177 68.868 -0.070 0.000 0.866 85 T HN 0.809 nan 8.240 nan 0.000 0.444 86 A N 1.703 124.474 122.820 -0.082 0.000 1.902 86 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 86 A C 2.233 179.773 177.584 -0.074 0.000 1.181 86 A CA 1.608 53.598 52.037 -0.078 0.000 0.623 86 A CB -0.547 18.418 19.000 -0.058 0.000 0.818 86 A HN 0.580 nan 8.150 nan 0.000 0.443 87 E N -0.066 120.102 120.200 -0.054 0.000 2.077 87 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 87 E C 2.310 178.868 176.600 -0.070 0.000 0.989 87 E CA 1.302 57.676 56.400 -0.044 0.000 0.800 87 E CB -0.170 29.523 29.700 -0.012 0.000 0.746 87 E HN 0.601 nan 8.360 nan 0.000 0.452 88 S N 1.184 116.830 115.700 -0.089 0.000 2.368 88 S HA -0.207 4.262 4.470 -0.001 0.000 0.225 88 S C 1.955 176.452 174.600 -0.171 0.000 1.030 88 S CA 1.045 59.159 58.200 -0.142 0.000 0.999 88 S CB -0.209 62.865 63.200 -0.210 0.000 0.844 88 S HN 0.267 nan 8.310 nan 0.000 0.459 89 Q N 0.786 120.485 119.800 -0.168 0.000 2.096 89 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 89 Q C 2.440 178.363 176.000 -0.128 0.000 0.982 89 Q CA 1.424 57.137 55.803 -0.149 0.000 0.850 89 Q CB -0.202 28.457 28.738 -0.132 0.000 0.901 89 Q HN 0.612 nan 8.270 nan 0.000 0.422 90 Q N 0.641 120.374 119.800 -0.111 0.000 2.050 90 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 90 Q C 2.069 177.992 176.000 -0.128 0.000 0.980 90 Q CA 1.069 56.811 55.803 -0.103 0.000 0.840 90 Q CB -0.033 28.660 28.738 -0.075 0.000 0.898 90 Q HN 0.400 nan 8.270 nan 0.000 0.424 91 L N 0.227 121.370 121.223 -0.133 0.000 2.083 91 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 91 L C 2.617 179.359 176.870 -0.213 0.000 1.083 91 L CA 0.937 55.677 54.840 -0.166 0.000 0.752 91 L CB -0.679 41.281 42.059 -0.165 0.000 0.899 91 L HN 0.301 nan 8.230 nan 0.000 0.433 92 A N 0.265 122.970 122.820 -0.192 0.000 1.877 92 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 92 A C 2.575 180.053 177.584 -0.177 0.000 1.186 92 A CA 1.753 53.681 52.037 -0.182 0.000 0.620 92 A CB -0.727 18.184 19.000 -0.147 0.000 0.822 92 A HN 0.389 nan 8.150 nan 0.000 0.443 93 A N -0.568 122.154 122.820 -0.164 0.000 1.908 93 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 93 A C 2.457 179.892 177.584 -0.247 0.000 1.181 93 A CA 2.219 54.157 52.037 -0.164 0.000 0.627 93 A CB -0.904 18.015 19.000 -0.134 0.000 0.818 93 A HN 0.459 nan 8.150 nan 0.000 0.445 94 S N -0.288 115.221 115.700 -0.318 0.000 2.356 94 S HA -0.030 4.439 4.470 -0.001 0.000 0.223 94 S C 2.340 176.486 174.600 -0.756 0.000 1.032 94 S CA 1.163 59.009 58.200 -0.590 0.000 1.005 94 S CB -0.511 62.423 63.200 -0.443 0.000 0.867 94 S HN 0.821 nan 8.310 nan 0.000 0.449 95 A N 1.775 124.334 122.820 -0.436 0.000 1.940 95 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 95 A C 1.987 179.532 177.584 -0.065 0.000 1.176 95 A CA 2.198 54.042 52.037 -0.320 0.000 0.631 95 A CB -0.568 18.177 19.000 -0.426 0.000 0.814 95 A HN 0.419 nan 8.150 nan 0.000 0.446 96 K N 0.068 120.398 120.400 -0.118 0.000 2.026 96 K HA -0.094 4.226 4.320 -0.001 0.000 0.208 96 K C 2.113 178.687 176.600 -0.042 0.000 1.048 96 K CA 1.707 57.969 56.287 -0.042 0.000 0.929 96 K CB -0.344 32.118 32.500 -0.062 0.000 0.713 96 K HN 0.442 nan 8.250 nan 0.000 0.439 97 R N -0.871 119.531 120.500 -0.164 0.000 2.105 97 R HA -0.142 4.197 4.340 -0.001 0.000 0.239 97 R C 1.845 178.171 176.300 0.042 0.000 1.135 97 R CA 1.632 57.655 56.100 -0.129 0.000 0.967 97 R CB -0.404 29.741 30.300 -0.258 0.000 0.861 97 R HN 0.314 nan 8.270 nan 0.000 0.442 98 Y N -0.555 119.810 120.300 0.108 0.000 2.546 98 Y HA 0.194 4.743 4.550 -0.002 0.000 0.287 98 Y C 1.565 177.551 175.900 0.143 0.000 1.158 98 Y CA 0.297 58.490 58.100 0.155 0.000 1.307 98 Y CB -0.268 38.355 38.460 0.272 0.000 1.036 98 Y HN 0.286 nan 8.280 nan 0.000 0.532 99 G N -0.476 108.481 108.800 0.261 0.000 2.171 99 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.238 99 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.238 99 G C -0.131 174.826 174.900 0.095 0.000 1.039 99 G CA -0.518 44.662 45.100 0.134 0.000 0.759 99 G HN 0.127 nan 8.290 nan 0.000 0.501 100 F N 0.597 120.572 119.950 0.041 0.000 2.539 100 F HA 0.274 4.800 4.527 -0.002 0.000 0.340 100 F C 1.688 177.492 175.800 0.008 0.000 1.185 100 F CA 0.275 58.287 58.000 0.020 0.000 1.333 100 F CB 0.546 39.551 39.000 0.009 0.000 1.152 100 F HN 0.070 nan 8.300 nan 0.000 0.602 101 D N 0.733 121.212 120.400 0.132 0.000 2.249 101 D HA 0.202 4.841 4.640 -0.001 0.000 0.205 101 D C 0.316 176.676 176.300 0.101 0.000 0.962 101 D CA 0.866 54.914 54.000 0.080 0.000 0.860 101 D CB 0.358 41.182 40.800 0.040 0.000 0.955 101 D HN 0.408 nan 8.370 nan 0.000 0.505 102 A N 0.163 123.075 122.820 0.153 0.000 2.610 102 A HA 0.531 4.850 4.320 -0.001 0.000 0.291 102 A C -0.849 176.792 177.584 0.095 0.000 1.086 102 A CA -0.695 51.411 52.037 0.116 0.000 0.677 102 A CB 1.378 20.452 19.000 0.124 0.000 1.278 102 A HN -0.052 nan 8.150 nan 0.000 0.414 103 V N -1.647 118.298 119.914 0.051 0.000 3.019 103 V HA 0.993 5.112 4.120 -0.001 0.000 0.317 103 V C -0.062 176.068 176.094 0.060 0.000 1.094 103 V CA -0.284 62.010 62.300 -0.010 0.000 1.000 103 V CB 1.585 33.376 31.823 -0.053 0.000 1.060 103 V HN 1.581 nan 8.190 nan 0.000 0.443 104 S N 0.583 116.304 115.700 0.034 0.000 2.556 104 S HA 0.893 5.362 4.470 -0.001 0.000 0.271 104 S C -0.846 173.883 174.600 0.215 0.000 1.135 104 S CA 0.068 58.398 58.200 0.217 0.000 0.858 104 S CB 1.650 65.050 63.200 0.333 0.000 1.114 104 S HN 2.160 nan 8.310 nan 0.000 0.468 105 A N 2.575 125.669 122.820 0.456 0.000 2.437 105 A HA 0.672 4.992 4.320 -0.001 0.000 0.293 105 A C -0.477 177.554 177.584 0.745 0.000 1.038 105 A CA -0.531 51.772 52.037 0.444 0.000 0.708 105 A CB 1.284 20.375 19.000 0.151 0.000 1.251 105 A HN 1.052 nan 8.150 nan 0.000 0.409 106 V N 2.887 123.356 119.914 0.924 0.000 2.872 106 V HA 0.360 4.479 4.120 -0.001 0.000 0.307 106 V C 1.106 177.456 176.094 0.426 0.000 1.072 106 V CA 0.868 63.490 62.300 0.537 0.000 1.148 106 V CB 1.112 33.199 31.823 0.440 0.000 0.954 106 V HN 1.323 nan 8.190 nan 0.000 0.490 107 T N 6.815 121.565 114.554 0.327 0.000 2.871 107 T HA 0.200 4.549 4.350 -0.001 0.000 0.296 107 T C -2.321 172.565 174.700 0.311 0.000 0.998 107 T CA -0.970 61.328 62.100 0.329 0.000 1.162 107 T CB 0.561 69.524 68.868 0.158 0.000 0.947 107 T HN 0.710 nan 8.240 nan 0.000 0.536 108 P HA 0.209 nan 4.420 nan 0.000 0.268 108 P C -0.472 177.014 177.300 0.311 0.000 1.205 108 P CA -0.320 62.791 63.100 0.018 0.000 0.771 108 P CB 0.266 31.660 31.700 -0.511 0.000 0.858 109 F N 0.887 120.952 119.950 0.192 0.000 2.697 109 F HA 0.540 5.066 4.527 -0.001 0.000 0.386 109 F C 1.492 177.370 175.800 0.130 0.000 1.154 109 F CA -1.300 56.769 58.000 0.116 0.000 1.108 109 F CB -0.158 38.828 39.000 -0.024 0.000 1.429 109 F HN 0.438 nan 8.300 nan 0.000 0.509 110 Y N -1.051 119.333 120.300 0.140 0.000 2.750 110 Y HA -0.388 4.162 4.550 -0.001 0.000 0.477 110 Y C -0.465 175.246 175.900 -0.315 0.000 1.138 110 Y CA 1.593 59.607 58.100 -0.145 0.000 2.829 110 Y CB -1.651 36.617 38.460 -0.320 0.000 1.073 110 Y HN 0.548 nan 8.280 nan 0.000 0.590 111 Y N 4.174 124.392 120.300 -0.137 0.000 2.319 111 Y HA 0.378 4.928 4.550 -0.002 0.000 0.328 111 Y C -1.976 173.427 175.900 -0.828 0.000 1.133 111 Y CA -2.330 55.460 58.100 -0.517 0.000 1.265 111 Y CB -0.102 37.963 38.460 -0.658 0.000 1.218 111 Y HN -0.014 nan 8.280 nan 0.000 0.508 112 P HA 0.112 nan 4.420 nan 0.000 0.271 112 P C -1.123 175.872 177.300 -0.509 0.000 1.226 112 P CA 0.135 63.042 63.100 -0.322 0.000 0.765 112 P CB 0.243 31.859 31.700 -0.141 0.000 0.835 113 F N 0.240 120.205 119.950 0.025 0.000 2.538 113 F HA 0.404 4.930 4.527 -0.001 0.000 0.325 113 F C 1.250 177.059 175.800 0.014 0.000 1.066 113 F CA -0.701 57.239 58.000 -0.102 0.000 0.946 113 F CB 1.092 39.839 39.000 -0.422 0.000 1.199 113 F HN 0.196 nan 8.300 nan 0.000 0.473 114 S N 1.459 117.284 115.700 0.208 0.000 2.600 114 S HA 0.106 4.575 4.470 -0.001 0.000 0.265 114 S C 0.876 175.674 174.600 0.330 0.000 1.325 114 S CA -0.409 57.925 58.200 0.224 0.000 1.002 114 S CB 0.323 63.612 63.200 0.150 0.000 0.921 114 S HN 0.592 nan 8.310 nan 0.000 0.554 115 F N 1.162 121.247 119.950 0.225 0.000 2.134 115 F HA -0.049 4.478 4.527 -0.001 0.000 0.299 115 F C 2.458 178.382 175.800 0.205 0.000 1.097 115 F CA 2.050 60.201 58.000 0.252 0.000 1.264 115 F CB -0.671 38.422 39.000 0.155 0.000 1.001 115 F HN 0.959 nan 8.300 nan 0.000 0.479 116 E N 0.124 120.320 120.200 -0.006 0.000 2.085 116 E HA -0.277 4.073 4.350 -0.001 0.000 0.194 116 E C 2.055 178.589 176.600 -0.111 0.000 0.994 116 E CA 1.845 58.185 56.400 -0.101 0.000 0.801 116 E CB -0.236 29.471 29.700 0.011 0.000 0.743 116 E HN 0.613 nan 8.360 nan 0.000 0.453 117 E N -0.866 119.298 120.200 -0.060 0.000 2.110 117 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 117 E C 2.008 178.492 176.600 -0.195 0.000 0.988 117 E CA 1.309 57.633 56.400 -0.127 0.000 0.804 117 E CB -0.150 29.483 29.700 -0.113 0.000 0.745 117 E HN 0.471 nan 8.360 nan 0.000 0.458 118 H N -0.574 118.449 119.070 -0.077 0.000 2.321 118 H HA -0.119 4.436 4.556 -0.001 0.000 0.300 118 H C 2.267 177.621 175.328 0.043 0.000 1.087 118 H CA 1.496 57.533 56.048 -0.017 0.000 1.319 118 H CB -0.114 29.712 29.762 0.107 0.000 1.379 118 H HN 0.188 nan 8.280 nan 0.000 0.501 119 C N 0.504 119.758 119.300 -0.077 0.000 2.413 119 C HA -0.152 4.307 4.460 -0.001 0.000 0.276 119 C C 2.346 177.357 174.990 0.035 0.000 1.236 119 C CA 1.078 60.052 59.018 -0.073 0.000 1.735 119 C CB -0.458 27.107 27.740 -0.292 0.000 2.031 119 C HN 0.639 nan 8.230 nan 0.000 0.474 120 D N -0.828 119.559 120.400 -0.021 0.000 2.144 120 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 120 D C 1.751 178.046 176.300 -0.009 0.000 0.984 120 D CA 1.499 55.487 54.000 -0.020 0.000 0.834 120 D CB -0.625 40.145 40.800 -0.050 0.000 0.955 120 D HN 0.672 nan 8.370 nan 0.000 0.465 121 H N -0.561 118.420 119.070 -0.147 0.000 2.290 121 H HA -0.183 4.372 4.556 -0.001 0.000 0.298 121 H C 1.797 177.000 175.328 -0.208 0.000 1.087 121 H CA 1.819 57.724 56.048 -0.238 0.000 1.291 121 H CB -0.326 29.217 29.762 -0.364 0.000 1.369 121 H HN 0.147 nan 8.280 nan 0.000 0.492 122 Y N 0.462 120.788 120.300 0.043 0.000 2.181 122 Y HA -0.153 4.396 4.550 -0.002 0.000 0.288 122 Y C 2.824 178.695 175.900 -0.048 0.000 1.146 122 Y CA 1.610 59.706 58.100 -0.007 0.000 1.164 122 Y CB -0.238 38.261 38.460 0.065 0.000 0.982 122 Y HN 0.145 nan 8.280 nan 0.000 0.515 123 R N -0.310 120.250 120.500 0.100 0.000 2.091 123 R HA -0.194 4.145 4.340 -0.001 0.000 0.238 123 R C 2.506 178.794 176.300 -0.020 0.000 1.136 123 R CA 1.267 57.389 56.100 0.037 0.000 0.959 123 R CB -0.671 29.641 30.300 0.020 0.000 0.856 123 R HN 0.345 nan 8.270 nan 0.000 0.437 124 A N 1.097 123.874 122.820 -0.072 0.000 1.902 124 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 124 A C 2.152 179.657 177.584 -0.132 0.000 1.181 124 A CA 1.211 53.184 52.037 -0.107 0.000 0.623 124 A CB -0.431 18.484 19.000 -0.142 0.000 0.818 124 A HN 0.183 nan 8.150 nan 0.000 0.443 125 I N -0.423 120.034 120.570 -0.188 0.000 2.252 125 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 125 I C 2.253 178.321 176.117 -0.082 0.000 1.102 125 I CA 1.171 62.365 61.300 -0.178 0.000 1.385 125 I CB -0.332 37.514 38.000 -0.257 0.000 1.064 125 I HN 0.280 nan 8.210 nan 0.000 0.414 126 I N 0.817 121.371 120.570 -0.027 0.000 2.208 126 I HA -0.347 3.822 4.170 -0.001 0.000 0.245 126 I C 2.211 178.321 176.117 -0.011 0.000 1.097 126 I CA 1.767 63.072 61.300 0.008 0.000 1.363 126 I CB -0.411 37.615 38.000 0.044 0.000 1.051 126 I HN 0.278 nan 8.210 nan 0.000 0.413 127 D N 0.361 120.746 120.400 -0.024 0.000 2.097 127 D HA -0.170 4.469 4.640 -0.001 0.000 0.195 127 D C 2.219 178.495 176.300 -0.039 0.000 0.989 127 D CA 1.584 55.568 54.000 -0.027 0.000 0.827 127 D CB 0.102 40.882 40.800 -0.034 0.000 0.966 127 D HN 0.113 nan 8.370 nan 0.000 0.456 128 S N -0.529 115.135 115.700 -0.060 0.000 2.423 128 S HA -0.049 4.420 4.470 -0.001 0.000 0.231 128 S C 1.943 176.501 174.600 -0.070 0.000 1.014 128 S CA 0.752 58.909 58.200 -0.072 0.000 0.965 128 S CB -0.203 62.940 63.200 -0.095 0.000 0.785 128 S HN 0.444 nan 8.310 nan 0.000 0.495 129 A N 1.170 123.955 122.820 -0.058 0.000 2.121 129 A HA 0.013 4.332 4.320 -0.001 0.000 0.218 129 A C 0.969 178.538 177.584 -0.025 0.000 1.154 129 A CA 1.006 53.016 52.037 -0.046 0.000 0.679 129 A CB -0.483 18.502 19.000 -0.026 0.000 0.795 129 A HN 0.405 nan 8.150 nan 0.000 0.458 130 D N -3.139 117.249 120.400 -0.020 0.000 2.689 130 D HA -0.123 4.516 4.640 -0.001 0.000 0.237 130 D C 0.906 177.209 176.300 0.006 0.000 1.148 130 D CA 1.935 55.928 54.000 -0.011 0.000 0.656 130 D CB -1.450 39.337 40.800 -0.022 0.000 1.050 130 D HN 1.316 nan 8.370 nan 0.000 0.426 131 G N -1.752 107.059 108.800 0.018 0.000 2.253 131 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.209 131 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.209 131 G C 0.055 174.980 174.900 0.040 0.000 0.997 131 G CA -0.070 45.052 45.100 0.036 0.000 0.640 131 G HN 0.450 nan 8.290 nan 0.000 0.496 132 L N 3.786 125.028 121.223 0.031 0.000 2.360 132 L HA 0.453 4.792 4.340 -0.001 0.000 0.276 132 L C -1.349 175.547 176.870 0.042 0.000 1.121 132 L CA -1.594 53.269 54.840 0.037 0.000 0.845 132 L CB 0.344 42.426 42.059 0.038 0.000 1.143 132 L HN 0.017 nan 8.230 nan 0.000 0.452 133 P HA 0.091 nan 4.420 nan 0.000 0.270 133 P C -0.670 176.677 177.300 0.077 0.000 1.223 133 P CA -0.529 62.604 63.100 0.056 0.000 0.785 133 P CB 0.567 32.289 31.700 0.037 0.000 0.923 134 M N 2.650 122.306 119.600 0.093 0.000 2.300 134 M HA 0.307 4.786 4.480 -0.001 0.000 0.348 134 M C -1.424 174.960 176.300 0.140 0.000 1.151 134 M CA -0.524 54.850 55.300 0.124 0.000 1.046 134 M CB 0.965 33.651 32.600 0.143 0.000 1.647 134 M HN -0.015 nan 8.290 nan 0.000 0.451 135 V N 6.366 126.394 119.914 0.191 0.000 2.311 135 V HA 0.348 4.467 4.120 -0.001 0.000 0.275 135 V C -0.325 175.927 176.094 0.264 0.000 1.022 135 V CA -0.903 61.534 62.300 0.229 0.000 0.830 135 V CB 0.861 32.865 31.823 0.303 0.000 1.012 135 V HN 0.734 nan 8.190 nan 0.000 0.452 136 V N 5.482 125.490 119.914 0.157 0.000 2.655 136 V HA 0.075 4.195 4.120 -0.001 0.000 0.300 136 V C -0.296 175.977 176.094 0.297 0.000 1.044 136 V CA -0.017 62.356 62.300 0.122 0.000 1.095 136 V CB 0.572 32.296 31.823 -0.165 0.000 0.952 136 V HN 0.734 nan 8.190 nan 0.000 0.485 137 Y N 5.828 126.280 120.300 0.253 0.000 2.345 137 Y HA 0.377 4.926 4.550 -0.001 0.000 0.331 137 Y C -0.050 175.955 175.900 0.174 0.000 0.959 137 Y CA -1.770 56.459 58.100 0.214 0.000 1.204 137 Y CB 1.057 39.707 38.460 0.315 0.000 1.135 137 Y HN 0.743 nan 8.280 nan 0.000 0.477 138 N N 7.341 126.153 118.700 0.187 0.000 2.469 138 N HA 0.370 5.109 4.740 -0.001 0.000 0.253 138 N C -1.383 174.066 175.510 -0.102 0.000 0.970 138 N CA -0.234 52.816 53.050 -0.000 0.000 0.940 138 N CB 0.712 39.221 38.487 0.038 0.000 1.128 138 N HN 0.821 nan 8.380 nan 0.000 0.503 139 I N 6.030 126.456 120.570 -0.240 0.000 2.871 139 I HA 0.349 4.518 4.170 -0.001 0.000 0.284 139 I C -2.177 173.876 176.117 -0.107 0.000 1.390 139 I CA -2.243 58.937 61.300 -0.201 0.000 0.958 139 I CB 1.490 39.294 38.000 -0.327 0.000 1.618 139 I HN 0.430 nan 8.210 nan 0.000 0.595 140 P HA -0.149 nan 4.420 nan 0.000 0.218 140 P C 1.536 178.837 177.300 0.002 0.000 1.148 140 P CA 1.457 64.551 63.100 -0.010 0.000 0.822 140 P CB 0.190 31.900 31.700 0.017 0.000 0.784 141 A N -1.042 121.803 122.820 0.041 0.000 1.972 141 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 141 A C 2.111 179.698 177.584 0.006 0.000 1.169 141 A CA 1.445 53.514 52.037 0.054 0.000 0.635 141 A CB -1.292 17.797 19.000 0.147 0.000 0.810 141 A HN 0.171 nan 8.150 nan 0.000 0.446 142 L N -0.932 120.270 121.223 -0.035 0.000 2.388 142 L HA 0.003 4.342 4.340 -0.001 0.000 0.209 142 L C 2.747 179.511 176.870 -0.177 0.000 1.061 142 L CA 1.032 55.811 54.840 -0.101 0.000 0.834 142 L CB -0.261 41.733 42.059 -0.107 0.000 1.029 142 L HN 0.504 nan 8.230 nan 0.000 0.473 143 S N -0.174 115.436 115.700 -0.151 0.000 2.436 143 S HA 0.014 4.483 4.470 -0.001 0.000 0.228 143 S C 1.735 176.337 174.600 0.004 0.000 1.014 143 S CA 0.760 58.903 58.200 -0.095 0.000 0.950 143 S CB 0.005 63.184 63.200 -0.034 0.000 0.784 143 S HN 0.505 nan 8.310 nan 0.000 0.504 144 G N 0.352 109.143 108.800 -0.014 0.000 2.168 144 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.263 144 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.263 144 G C 0.048 174.962 174.900 0.024 0.000 0.977 144 G CA 0.246 45.346 45.100 -0.000 0.000 0.659 144 G HN 0.832 nan 8.290 nan 0.000 0.533 145 V N 0.845 120.780 119.914 0.036 0.000 2.364 145 V HA 0.488 4.607 4.120 -0.001 0.000 0.272 145 V C 1.319 177.415 176.094 0.004 0.000 1.036 145 V CA 0.243 62.565 62.300 0.037 0.000 0.880 145 V CB 1.520 33.362 31.823 0.033 0.000 0.991 145 V HN 0.248 nan 8.190 nan 0.000 0.460 146 K N 4.584 124.987 120.400 0.006 0.000 2.098 146 K HA 0.238 4.557 4.320 -0.001 0.000 0.203 146 K C 0.289 176.878 176.600 -0.017 0.000 1.051 146 K CA 0.685 56.971 56.287 -0.002 0.000 0.957 146 K CB -0.311 32.190 32.500 0.000 0.000 0.738 146 K HN 0.571 nan 8.250 nan 0.000 0.447 147 L N 2.399 123.604 121.223 -0.030 0.000 2.883 147 L HA -0.202 4.137 4.340 -0.001 0.000 0.559 147 L C -0.066 176.759 176.870 -0.075 0.000 1.001 147 L CA 0.383 55.186 54.840 -0.061 0.000 1.291 147 L CB -1.796 40.240 42.059 -0.039 0.000 1.557 147 L HN 0.505 nan 8.230 nan 0.000 0.761 148 T N 0.307 114.789 114.554 -0.119 0.000 2.802 148 T HA 0.278 4.627 4.350 -0.001 0.000 0.305 148 T C 0.948 175.582 174.700 -0.110 0.000 1.053 148 T CA -0.083 61.952 62.100 -0.110 0.000 1.058 148 T CB 1.440 70.230 68.868 -0.130 0.000 0.988 148 T HN 0.504 nan 8.240 nan 0.000 0.539 149 L N 0.760 121.929 121.223 -0.090 0.000 2.042 149 L HA -0.015 4.324 4.340 -0.001 0.000 0.210 149 L C 2.233 179.063 176.870 -0.067 0.000 1.076 149 L CA 2.407 57.201 54.840 -0.077 0.000 0.749 149 L CB -1.178 40.823 42.059 -0.096 0.000 0.893 149 L HN 0.976 nan 8.230 nan 0.000 0.432 150 D N -1.382 118.963 120.400 -0.091 0.000 2.117 150 D HA -0.245 4.394 4.640 -0.001 0.000 0.197 150 D C 2.108 178.328 176.300 -0.135 0.000 0.987 150 D CA 1.499 55.447 54.000 -0.086 0.000 0.829 150 D CB -0.028 40.715 40.800 -0.096 0.000 0.961 150 D HN 0.546 nan 8.370 nan 0.000 0.460 151 Q N -0.383 119.239 119.800 -0.298 0.000 2.084 151 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 151 Q C 2.479 178.425 176.000 -0.090 0.000 0.978 151 Q CA 1.104 56.569 55.803 -0.563 0.000 0.844 151 Q CB -0.050 28.154 28.738 -0.889 0.000 0.898 151 Q HN 0.443 nan 8.270 nan 0.000 0.426 152 I N 1.203 121.743 120.570 -0.050 0.000 2.208 152 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 152 I C 1.742 177.891 176.117 0.053 0.000 1.097 152 I CA 0.857 62.166 61.300 0.015 0.000 1.363 152 I CB -0.339 37.659 38.000 -0.004 0.000 1.051 152 I HN 0.242 nan 8.210 nan 0.000 0.413 153 N N 0.314 119.075 118.700 0.102 0.000 2.149 153 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 153 N C 1.847 177.461 175.510 0.173 0.000 1.019 153 N CA 1.783 54.964 53.050 0.218 0.000 0.857 153 N CB -0.699 37.920 38.487 0.219 0.000 0.997 153 N HN 0.321 nan 8.380 nan 0.000 0.426 154 T N 1.856 116.513 114.554 0.171 0.000 2.737 154 T HA 0.036 4.386 4.350 -0.001 0.000 0.265 154 T C 2.137 176.949 174.700 0.186 0.000 1.038 154 T CA 0.563 62.795 62.100 0.221 0.000 1.144 154 T CB -0.218 68.873 68.868 0.372 0.000 0.866 154 T HN 0.121 nan 8.240 nan 0.000 0.434 155 L N 1.421 122.763 121.223 0.198 0.000 2.017 155 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 155 L C 2.684 179.532 176.870 -0.037 0.000 1.073 155 L CA 1.192 56.058 54.840 0.043 0.000 0.745 155 L CB -0.767 41.275 42.059 -0.028 0.000 0.894 155 L HN 0.262 nan 8.230 nan 0.000 0.432 156 V N -3.860 116.024 119.914 -0.051 0.000 3.380 156 V HA -0.056 4.063 4.120 -0.001 0.000 0.268 156 V C 1.812 177.944 176.094 0.063 0.000 1.168 156 V CA 1.451 63.696 62.300 -0.092 0.000 1.156 156 V CB -1.026 30.624 31.823 -0.289 0.000 0.785 156 V HN 0.583 nan 8.190 nan 0.000 0.487 157 T N -2.317 112.282 114.554 0.074 0.000 3.092 157 T HA 0.418 4.767 4.350 -0.001 0.000 0.258 157 T C 0.451 175.187 174.700 0.060 0.000 1.031 157 T CA -0.349 61.806 62.100 0.091 0.000 0.925 157 T CB -0.415 68.515 68.868 0.103 0.000 1.036 157 T HN 0.390 nan 8.240 nan 0.000 0.544 158 L N 2.248 123.505 121.223 0.056 0.000 2.514 158 L HA 0.243 4.582 4.340 -0.001 0.000 0.280 158 L C -2.100 174.800 176.870 0.050 0.000 1.223 158 L CA -1.813 53.057 54.840 0.049 0.000 0.864 158 L CB -0.169 41.917 42.059 0.045 0.000 1.118 158 L HN -0.005 nan 8.230 nan 0.000 0.494 159 P HA 0.020 nan 4.420 nan 0.000 0.261 159 P C 0.724 178.057 177.300 0.056 0.000 1.183 159 P CA 0.868 63.994 63.100 0.044 0.000 0.761 159 P CB 0.691 32.411 31.700 0.034 0.000 0.785 160 G N 1.483 110.325 108.800 0.069 0.000 2.213 160 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.226 160 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.226 160 G C 0.032 174.985 174.900 0.087 0.000 0.992 160 G CA -0.261 44.885 45.100 0.077 0.000 0.632 160 G HN 0.520 nan 8.290 nan 0.000 0.511 161 V N 1.374 121.343 119.914 0.091 0.000 2.488 161 V HA 0.573 4.692 4.120 -0.001 0.000 0.277 161 V C 1.469 177.641 176.094 0.128 0.000 1.046 161 V CA 1.074 63.428 62.300 0.090 0.000 0.986 161 V CB 1.345 33.201 31.823 0.055 0.000 0.989 161 V HN 0.679 nan 8.190 nan 0.000 0.475 162 G N 2.981 111.835 108.800 0.090 0.000 3.079 162 G HA2 0.644 4.603 3.960 -0.001 0.000 0.233 162 G HA3 0.644 4.603 3.960 -0.001 0.000 0.233 162 G C 0.162 175.056 174.900 -0.011 0.000 1.062 162 G CA 0.695 45.841 45.100 0.076 0.000 0.809 162 G HN 1.077 nan 8.290 nan 0.000 0.535 163 A N -0.813 121.992 122.820 -0.024 0.000 2.586 163 A HA 0.696 5.016 4.320 -0.001 0.000 0.291 163 A C -2.067 175.510 177.584 -0.012 0.000 1.062 163 A CA -0.501 51.500 52.037 -0.060 0.000 0.666 163 A CB 1.160 20.203 19.000 0.072 0.000 1.281 163 A HN 0.679 nan 8.150 nan 0.000 0.421 167 T N 1.890 116.423 114.554 -0.035 0.000 3.579 167 T HA 0.572 4.921 4.350 -0.001 0.000 0.328 167 T C -0.689 173.865 174.700 -0.244 0.000 1.481 167 T CA 0.122 62.046 62.100 -0.293 0.000 1.144 167 T CB 0.169 68.848 68.868 -0.316 0.000 1.205 167 T HN 0.379 nan 8.240 nan 0.000 0.812 168 S N 0.773 116.470 115.700 -0.005 0.000 2.546 168 S HA 0.580 5.049 4.470 -0.001 0.000 0.272 168 S C 1.035 175.840 174.600 0.342 0.000 1.140 168 S CA -0.556 57.780 58.200 0.227 0.000 0.920 168 S CB 1.410 64.677 63.200 0.112 0.000 1.083 168 S HN 0.503 nan 8.310 nan 0.000 0.476 169 G N 1.604 110.611 108.800 0.345 0.000 2.985 169 G HA2 0.103 4.063 3.960 -0.001 0.000 0.209 169 G HA3 0.103 4.063 3.960 -0.001 0.000 0.209 169 G C 0.119 175.091 174.900 0.121 0.000 1.165 169 G CA -0.092 45.124 45.100 0.192 0.000 0.776 169 G HN 0.682 nan 8.290 nan 0.000 0.541 170 D N 1.015 121.487 120.400 0.119 0.000 2.402 170 D HA 0.140 4.779 4.640 -0.001 0.000 0.235 170 D C 1.412 177.773 176.300 0.101 0.000 1.226 170 D CA -0.307 53.754 54.000 0.102 0.000 0.918 170 D CB 0.345 41.199 40.800 0.089 0.000 1.043 170 D HN 0.077 nan 8.370 nan 0.000 0.506 171 L N 3.469 124.757 121.223 0.108 0.000 2.591 171 L HA -0.057 4.282 4.340 -0.001 0.000 0.228 171 L C 1.515 178.471 176.870 0.144 0.000 1.133 171 L CA 0.031 54.930 54.840 0.099 0.000 0.880 171 L CB -0.299 41.807 42.059 0.079 0.000 1.033 171 L HN 0.438 nan 8.230 nan 0.000 0.450 172 Y N 1.330 121.640 120.300 0.017 0.000 2.184 172 Y HA -0.258 4.292 4.550 -0.001 0.000 0.290 172 Y C 2.617 178.524 175.900 0.013 0.000 1.129 172 Y CA 1.667 59.774 58.100 0.011 0.000 1.144 172 Y CB -0.326 38.139 38.460 0.009 0.000 0.995 172 Y HN 0.170 nan 8.280 nan 0.000 0.513 173 Q N -0.544 119.205 119.800 -0.085 0.000 2.124 173 Q HA -0.251 4.088 4.340 -0.001 0.000 0.202 173 Q C 2.316 178.263 176.000 -0.088 0.000 0.977 173 Q CA 1.989 57.684 55.803 -0.179 0.000 0.850 173 Q CB -0.220 28.466 28.738 -0.087 0.000 0.901 173 Q HN 0.539 nan 8.270 nan 0.000 0.429 174 M N 0.837 120.428 119.600 -0.014 0.000 2.082 174 M HA -0.230 4.249 4.480 -0.001 0.000 0.258 174 M C 1.921 178.215 176.300 -0.010 0.000 1.069 174 M CA 1.835 57.135 55.300 -0.001 0.000 1.102 174 M CB -0.323 32.289 32.600 0.021 0.000 1.336 174 M HN 0.196 nan 8.290 nan 0.000 0.404 175 E N -0.225 119.978 120.200 0.004 0.000 2.077 175 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 175 E C 1.931 178.515 176.600 -0.026 0.000 0.989 175 E CA 1.705 58.112 56.400 0.011 0.000 0.800 175 E CB -0.264 29.477 29.700 0.067 0.000 0.746 175 E HN 0.736 nan 8.360 nan 0.000 0.452 176 Q N 0.005 119.745 119.800 -0.100 0.000 2.124 176 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 176 Q C 2.468 178.423 176.000 -0.074 0.000 0.977 176 Q CA 1.461 57.181 55.803 -0.138 0.000 0.850 176 Q CB -0.103 28.458 28.738 -0.294 0.000 0.901 176 Q HN 0.358 nan 8.270 nan 0.000 0.429 177 I N 0.329 120.879 120.570 -0.033 0.000 2.179 177 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 177 I C 2.535 178.702 176.117 0.084 0.000 1.088 177 I CA 0.995 62.335 61.300 0.067 0.000 1.357 177 I CB -0.182 37.850 38.000 0.053 0.000 1.051 177 I HN 0.094 nan 8.210 nan 0.000 0.409 178 R N 1.518 122.033 120.500 0.025 0.000 2.091 178 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 178 R C 2.277 178.580 176.300 0.005 0.000 1.136 178 R CA 1.745 57.856 56.100 0.019 0.000 0.959 178 R CB -0.588 29.712 30.300 -0.001 0.000 0.856 178 R HN 0.226 nan 8.270 nan 0.000 0.437 179 R N -0.167 120.321 120.500 -0.021 0.000 2.075 179 R HA -0.123 4.216 4.340 -0.001 0.000 0.232 179 R C 1.993 178.241 176.300 -0.087 0.000 1.126 179 R CA 1.846 57.924 56.100 -0.038 0.000 0.963 179 R CB -0.271 30.009 30.300 -0.034 0.000 0.858 179 R HN 0.299 nan 8.270 nan 0.000 0.435 180 E N -0.322 119.779 120.200 -0.166 0.000 2.152 180 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 180 E C -0.331 175.974 176.600 -0.491 0.000 0.983 180 E CA 1.262 57.433 56.400 -0.382 0.000 0.818 180 E CB 0.204 29.572 29.700 -0.553 0.000 0.758 180 E HN 0.554 nan 8.360 nan 0.000 0.467 181 H N -1.046 118.048 119.070 0.040 0.000 2.423 181 H HA 0.239 4.794 4.556 -0.002 0.000 0.237 181 H C -2.058 173.306 175.328 0.061 0.000 1.391 181 H CA -1.888 54.214 56.048 0.091 0.000 1.453 181 H CB 1.404 31.211 29.762 0.075 0.000 1.484 181 H HN 0.108 nan 8.280 nan 0.000 0.505 182 P HA -0.140 nan 4.420 nan 0.000 0.220 182 P C 0.601 177.956 177.300 0.092 0.000 1.148 182 P CA 1.171 64.319 63.100 0.080 0.000 0.803 182 P CB 0.473 32.206 31.700 0.055 0.000 0.782 183 D N -1.594 118.897 120.400 0.153 0.000 2.369 183 D HA 0.076 4.716 4.640 -0.001 0.000 0.211 183 D C 0.580 176.934 176.300 0.090 0.000 1.077 183 D CA -0.181 53.909 54.000 0.149 0.000 0.842 183 D CB 0.022 40.956 40.800 0.223 0.000 0.947 183 D HN 0.122 nan 8.370 nan 0.000 0.509 184 L N 1.793 123.014 121.223 -0.002 0.000 2.410 184 L HA 0.065 4.404 4.340 -0.001 0.000 0.273 184 L C -0.203 176.538 176.870 -0.215 0.000 1.152 184 L CA -0.134 54.533 54.840 -0.288 0.000 0.855 184 L CB 1.009 42.793 42.059 -0.458 0.000 1.129 184 L HN -0.293 nan 8.230 nan 0.000 0.463 185 V N 6.744 126.504 119.914 -0.256 0.000 2.479 185 V HA 0.124 4.243 4.120 -0.001 0.000 0.281 185 V C 0.015 175.853 176.094 -0.428 0.000 1.031 185 V CA -0.100 61.995 62.300 -0.341 0.000 1.038 185 V CB 0.735 32.345 31.823 -0.356 0.000 0.981 185 V HN 0.603 nan 8.190 nan 0.000 0.478 186 L N 7.673 128.641 121.223 -0.425 0.000 2.427 186 L HA 0.511 4.850 4.340 -0.001 0.000 0.264 186 L C -1.065 175.654 176.870 -0.252 0.000 0.989 186 L CA -0.291 54.383 54.840 -0.276 0.000 0.865 186 L CB 1.144 43.113 42.059 -0.150 0.000 1.209 186 L HN 0.509 nan 8.230 nan 0.000 0.430 187 Y N 2.845 123.123 120.300 -0.037 0.000 2.350 187 Y HA 0.330 4.879 4.550 -0.002 0.000 0.340 187 Y C 0.823 176.708 175.900 -0.026 0.000 1.006 187 Y CA -0.277 57.807 58.100 -0.027 0.000 1.166 187 Y CB 0.687 39.105 38.460 -0.071 0.000 1.168 187 Y HN 0.649 nan 8.280 nan 0.000 0.502 188 N N 1.510 120.303 118.700 0.155 0.000 2.468 188 N HA 0.154 4.893 4.740 -0.001 0.000 0.265 188 N C 0.987 176.572 175.510 0.124 0.000 1.199 188 N CA 0.506 53.630 53.050 0.123 0.000 0.928 188 N CB 0.773 39.318 38.487 0.097 0.000 1.059 188 N HN 0.893 nan 8.380 nan 0.000 0.467 189 G N 2.163 110.976 108.800 0.022 0.000 2.656 189 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.211 189 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.211 189 G C -0.429 174.379 174.900 -0.153 0.000 1.137 189 G CA 0.122 45.142 45.100 -0.133 0.000 0.802 189 G HN 0.526 nan 8.290 nan 0.000 0.527 190 Y N 2.183 122.530 120.300 0.078 0.000 2.404 190 Y HA 0.290 4.839 4.550 -0.001 0.000 0.344 190 Y C 0.736 176.718 175.900 0.136 0.000 0.970 190 Y CA -1.628 56.521 58.100 0.081 0.000 1.180 190 Y CB 1.365 39.872 38.460 0.079 0.000 1.138 190 Y HN 0.016 nan 8.280 nan 0.000 0.510 191 D N 1.086 121.646 120.400 0.267 0.000 2.178 191 D HA -0.199 4.440 4.640 -0.001 0.000 0.201 191 D C 1.411 177.929 176.300 0.363 0.000 0.980 191 D CA 1.426 55.584 54.000 0.263 0.000 0.842 191 D CB -0.112 40.776 40.800 0.146 0.000 0.948 191 D HN 0.609 nan 8.370 nan 0.000 0.472 192 N N 0.952 119.812 118.700 0.266 0.000 2.521 192 N HA -0.085 4.654 4.740 -0.001 0.000 0.188 192 N C 1.272 176.890 175.510 0.179 0.000 1.146 192 N CA 0.296 53.461 53.050 0.191 0.000 0.893 192 N CB -0.634 37.913 38.487 0.100 0.000 0.975 192 N HN 0.437 nan 8.380 nan 0.000 0.451 193 I N -5.999 114.713 120.570 0.237 0.000 3.966 193 I HA 0.395 4.564 4.170 -0.001 0.000 0.324 193 I C 0.875 177.140 176.117 0.245 0.000 1.517 193 I CA -0.775 60.644 61.300 0.197 0.000 1.117 193 I CB -0.253 37.835 38.000 0.146 0.000 1.190 193 I HN -0.218 nan 8.210 nan 0.000 0.466 194 F N 3.075 123.134 119.950 0.181 0.000 2.063 194 F HA -0.262 4.264 4.527 -0.002 0.000 0.298 194 F C 2.513 178.391 175.800 0.130 0.000 1.109 194 F CA 2.604 60.717 58.000 0.188 0.000 1.212 194 F CB -0.078 39.111 39.000 0.315 0.000 0.973 194 F HN 0.223 nan 8.300 nan 0.000 0.480 195 A N -0.633 122.326 122.820 0.231 0.000 1.883 195 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 195 A C 2.349 179.928 177.584 -0.009 0.000 1.186 195 A CA 2.244 54.326 52.037 0.075 0.000 0.624 195 A CB -1.367 17.703 19.000 0.118 0.000 0.822 195 A HN 0.460 nan 8.150 nan 0.000 0.444 196 S N -0.533 115.187 115.700 0.033 0.000 2.382 196 S HA -0.047 4.422 4.470 -0.001 0.000 0.228 196 S C 2.028 176.624 174.600 -0.007 0.000 1.027 196 S CA 1.061 59.272 58.200 0.019 0.000 0.991 196 S CB -0.583 62.643 63.200 0.043 0.000 0.823 196 S HN 0.788 nan 8.310 nan 0.000 0.469 197 G N 1.697 110.484 108.800 -0.020 0.000 2.402 197 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.216 197 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.216 197 G C 1.325 176.155 174.900 -0.117 0.000 1.162 197 G CA 0.480 45.554 45.100 -0.044 0.000 0.777 197 G HN 0.426 nan 8.290 nan 0.000 0.539 198 L N -0.363 120.721 121.223 -0.232 0.000 2.042 198 L HA -0.069 4.270 4.340 -0.001 0.000 0.210 198 L C 2.716 179.521 176.870 -0.109 0.000 1.076 198 L CA 0.621 55.328 54.840 -0.223 0.000 0.749 198 L CB -0.460 41.413 42.059 -0.310 0.000 0.893 198 L HN 0.216 nan 8.230 nan 0.000 0.432 199 L N 0.218 121.396 121.223 -0.076 0.000 2.083 199 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 199 L C 2.558 179.416 176.870 -0.020 0.000 1.083 199 L CA 1.947 56.766 54.840 -0.035 0.000 0.752 199 L CB -0.642 41.407 42.059 -0.016 0.000 0.899 199 L HN 0.152 nan 8.230 nan 0.000 0.433 200 A N -1.601 121.209 122.820 -0.016 0.000 2.066 200 A HA 0.304 4.623 4.320 -0.001 0.000 0.218 200 A C 1.844 179.425 177.584 -0.005 0.000 1.157 200 A CA 1.202 53.241 52.037 0.004 0.000 0.670 200 A CB -0.542 18.471 19.000 0.020 0.000 0.804 200 A HN 0.710 nan 8.150 nan 0.000 0.453 201 G N -3.031 105.751 108.800 -0.029 0.000 2.902 201 G HA2 0.310 4.270 3.960 -0.001 0.000 0.215 201 G HA3 0.310 4.270 3.960 -0.001 0.000 0.215 201 G C 0.351 175.218 174.900 -0.054 0.000 0.976 201 G CA 0.039 45.119 45.100 -0.032 0.000 0.794 201 G HN 1.239 nan 8.290 nan 0.000 0.557 202 A N 1.168 123.945 122.820 -0.072 0.000 2.498 202 A HA 0.491 4.810 4.320 -0.001 0.000 0.239 202 A C 1.020 178.536 177.584 -0.114 0.000 1.068 202 A CA 1.086 53.066 52.037 -0.095 0.000 0.766 202 A CB 0.257 19.198 19.000 -0.100 0.000 1.003 202 A HN 0.680 nan 8.150 nan 0.000 0.497 203 D N 0.311 120.641 120.400 -0.117 0.000 2.462 203 D HA 0.433 5.072 4.640 -0.001 0.000 0.221 203 D C 0.412 176.676 176.300 -0.059 0.000 1.173 203 D CA 0.578 54.521 54.000 -0.095 0.000 0.831 203 D CB 0.047 40.792 40.800 -0.091 0.000 1.001 203 D HN 0.879 nan 8.370 nan 0.000 0.499 204 G N -1.797 106.986 108.800 -0.029 0.000 2.341 204 G HA2 0.561 4.520 3.960 -0.001 0.000 0.299 204 G HA3 0.561 4.520 3.960 -0.001 0.000 0.299 204 G C -1.169 173.921 174.900 0.317 0.000 1.274 204 G CA -0.376 44.819 45.100 0.159 0.000 0.853 204 G HN 0.532 nan 8.290 nan 0.000 0.493 205 G N -1.192 107.949 108.800 0.568 0.000 2.698 205 G HA2 0.644 4.603 3.960 -0.001 0.000 0.293 205 G HA3 0.644 4.603 3.960 -0.001 0.000 0.293 205 G C -1.709 173.407 174.900 0.360 0.000 1.437 205 G CA -0.591 44.863 45.100 0.590 0.000 0.852 205 G HN 0.748 nan 8.290 nan 0.000 0.499 206 I N 0.724 121.261 120.570 -0.054 0.000 2.466 206 I HA 0.696 4.865 4.170 -0.001 0.000 0.289 206 I C 0.270 175.915 176.117 -0.787 0.000 1.026 206 I CA -0.616 60.379 61.300 -0.509 0.000 1.078 206 I CB 2.435 39.940 38.000 -0.826 0.000 1.249 206 I HN 0.771 nan 8.210 nan 0.000 0.429 207 G N 2.160 110.128 108.800 -1.387 0.000 2.733 207 G HA2 0.361 4.320 3.960 -0.001 0.000 0.297 207 G HA3 0.361 4.320 3.960 -0.001 0.000 0.297 207 G C 0.326 174.674 174.900 -0.921 0.000 1.422 207 G CA -0.063 44.244 45.100 -1.321 0.000 0.942 207 G HN 0.609 nan 8.290 nan 0.000 0.510 208 S N -0.225 115.215 115.700 -0.434 0.000 2.383 208 S HA -0.168 4.301 4.470 -0.001 0.000 0.227 208 S C 2.256 176.790 174.600 -0.109 0.000 1.026 208 S CA 2.295 60.380 58.200 -0.192 0.000 0.981 208 S CB -0.617 62.594 63.200 0.019 0.000 0.818 208 S HN 1.272 nan 8.310 nan 0.000 0.472 209 T N -1.951 112.558 114.554 -0.076 0.000 3.118 209 T HA 0.080 4.429 4.350 -0.001 0.000 0.260 209 T C 1.316 176.114 174.700 0.163 0.000 1.139 209 T CA 0.179 62.325 62.100 0.076 0.000 1.085 209 T CB -0.678 68.281 68.868 0.153 0.000 0.934 209 T HN 0.385 nan 8.240 nan 0.000 0.518 210 Y N 2.387 122.588 120.300 -0.166 0.000 2.421 210 Y HA 0.113 4.662 4.550 -0.002 0.000 0.292 210 Y C 2.329 178.191 175.900 -0.063 0.000 1.136 210 Y CA -0.662 57.345 58.100 -0.155 0.000 1.255 210 Y CB -1.133 37.183 38.460 -0.239 0.000 0.991 210 Y HN 0.363 nan 8.280 nan 0.000 0.552 211 N N 0.768 119.540 118.700 0.120 0.000 2.289 211 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 211 N C 1.690 177.338 175.510 0.230 0.000 1.016 211 N CA 1.866 55.004 53.050 0.146 0.000 0.872 211 N CB -0.109 38.441 38.487 0.105 0.000 0.973 211 N HN 0.561 nan 8.380 nan 0.000 0.433 212 I N -2.639 118.024 120.570 0.156 0.000 4.181 212 I HA 0.248 4.417 4.170 -0.001 0.000 0.331 212 I C 1.091 177.165 176.117 -0.072 0.000 1.312 212 I CA 0.156 61.569 61.300 0.187 0.000 1.146 212 I CB 0.260 38.352 38.000 0.153 0.000 1.074 212 I HN -0.096 nan 8.210 nan 0.000 0.402 213 M N -0.490 118.903 119.600 -0.345 0.000 4.752 213 M HA 0.516 4.995 4.480 -0.001 0.000 0.582 213 M C 0.748 176.521 176.300 -0.878 0.000 2.135 213 M CA -0.092 54.516 55.300 -1.155 0.000 0.515 213 M CB -0.045 32.054 32.600 -0.836 0.000 1.472 213 M HN -0.067 nan 8.290 nan 0.000 0.624 214 G N 1.527 110.103 108.800 -0.373 0.000 2.462 214 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.220 214 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.220 214 G C 0.888 175.678 174.900 -0.184 0.000 1.121 214 G CA 1.326 46.325 45.100 -0.168 0.000 0.758 214 G HN 0.955 nan 8.290 nan 0.000 0.559 215 W N 0.891 122.141 121.300 -0.083 0.000 2.392 215 W HA 0.063 4.722 4.660 -0.001 0.000 0.279 215 W C 2.267 178.704 176.519 -0.136 0.000 1.225 215 W CA 0.619 57.904 57.345 -0.100 0.000 1.233 215 W CB -0.313 29.094 29.460 -0.088 0.000 1.122 215 W HN 0.036 nan 8.180 nan 0.000 0.561 216 R N -0.457 119.662 120.500 -0.635 0.000 2.075 216 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 216 R C 2.115 178.099 176.300 -0.526 0.000 1.126 216 R CA 1.907 57.685 56.100 -0.538 0.000 0.963 216 R CB -0.936 28.893 30.300 -0.784 0.000 0.858 216 R HN 0.286 nan 8.270 nan 0.000 0.435 217 Y N 0.926 120.920 120.300 -0.509 0.000 2.242 217 Y HA -0.150 4.399 4.550 -0.002 0.000 0.291 217 Y C 2.444 178.144 175.900 -0.334 0.000 1.137 217 Y CA 1.131 58.807 58.100 -0.706 0.000 1.181 217 Y CB -0.247 37.367 38.460 -1.410 0.000 0.989 217 Y HN 0.072 nan 8.280 nan 0.000 0.527 218 Q N -0.505 119.234 119.800 -0.102 0.000 2.170 218 Q HA -0.123 4.216 4.340 -0.001 0.000 0.203 218 Q C 2.576 178.605 176.000 0.049 0.000 0.976 218 Q CA 1.149 56.962 55.803 0.016 0.000 0.858 218 Q CB -0.495 28.261 28.738 0.029 0.000 0.907 218 Q HN 0.615 nan 8.270 nan 0.000 0.433 219 G N 0.788 109.600 108.800 0.020 0.000 2.432 219 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.219 219 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.219 219 G C 1.367 176.294 174.900 0.044 0.000 1.135 219 G CA 0.502 45.622 45.100 0.034 0.000 0.767 219 G HN 0.235 nan 8.290 nan 0.000 0.550 220 I N 0.284 120.890 120.570 0.060 0.000 2.252 220 I HA -0.126 4.043 4.170 -0.001 0.000 0.245 220 I C 2.739 178.953 176.117 0.161 0.000 1.102 220 I CA 0.326 61.706 61.300 0.133 0.000 1.385 220 I CB -0.190 37.965 38.000 0.259 0.000 1.064 220 I HN 0.014 nan 8.210 nan 0.000 0.414 221 V N 1.230 121.271 119.914 0.213 0.000 2.287 221 V HA -0.345 3.774 4.120 -0.001 0.000 0.248 221 V C 2.547 178.690 176.094 0.081 0.000 1.053 221 V CA 2.191 64.581 62.300 0.149 0.000 1.027 221 V CB -0.724 31.200 31.823 0.168 0.000 0.646 221 V HN 0.438 nan 8.190 nan 0.000 0.447 222 K N 0.276 120.719 120.400 0.072 0.000 2.026 222 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 222 K C 2.224 178.848 176.600 0.039 0.000 1.048 222 K CA 1.616 57.932 56.287 0.048 0.000 0.929 222 K CB -0.410 32.116 32.500 0.043 0.000 0.713 222 K HN 0.392 nan 8.250 nan 0.000 0.439 223 A N 1.437 124.282 122.820 0.042 0.000 1.883 223 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 223 A C 2.170 179.771 177.584 0.029 0.000 1.186 223 A CA 1.607 53.664 52.037 0.033 0.000 0.624 223 A CB -0.733 18.287 19.000 0.033 0.000 0.822 223 A HN 0.360 nan 8.150 nan 0.000 0.444 224 L N -0.887 120.356 121.223 0.033 0.000 2.093 224 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 224 L C 2.634 179.513 176.870 0.016 0.000 1.085 224 L CA 1.707 56.560 54.840 0.021 0.000 0.755 224 L CB -0.409 41.658 42.059 0.013 0.000 0.904 224 L HN 0.449 nan 8.230 nan 0.000 0.435 225 K N 0.662 121.074 120.400 0.020 0.000 2.103 225 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 225 K C 1.551 178.160 176.600 0.015 0.000 1.048 225 K CA 1.492 57.789 56.287 0.017 0.000 0.930 225 K CB 0.082 32.594 32.500 0.021 0.000 0.716 225 K HN 0.387 nan 8.250 nan 0.000 0.444 226 E N -1.060 119.150 120.200 0.017 0.000 2.489 226 E HA 0.031 4.380 4.350 -0.001 0.000 0.193 226 E C 0.628 177.235 176.600 0.012 0.000 1.057 226 E CA 0.340 56.749 56.400 0.014 0.000 0.866 226 E CB 0.364 30.073 29.700 0.015 0.000 0.916 226 E HN 0.579 nan 8.360 nan 0.000 0.500 227 G N 2.625 111.432 108.800 0.012 0.000 2.153 227 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.252 227 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.252 227 G C 0.006 174.913 174.900 0.011 0.000 0.994 227 G CA 0.406 45.512 45.100 0.010 0.000 0.698 227 G HN 0.300 nan 8.290 nan 0.000 0.521 228 D N 0.811 121.219 120.400 0.013 0.000 2.522 228 D HA 0.345 4.984 4.640 -0.001 0.000 0.218 228 D C 1.850 178.158 176.300 0.015 0.000 1.149 228 D CA -0.768 53.240 54.000 0.013 0.000 0.981 228 D CB -0.350 40.459 40.800 0.014 0.000 1.041 228 D HN 0.157 nan 8.370 nan 0.000 0.518 229 I N 2.064 122.641 120.570 0.013 0.000 2.252 229 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 229 I C 2.427 178.553 176.117 0.014 0.000 1.102 229 I CA 0.924 62.232 61.300 0.013 0.000 1.385 229 I CB -0.546 37.461 38.000 0.011 0.000 1.064 229 I HN 0.539 nan 8.210 nan 0.000 0.414 230 Q N 1.109 120.916 119.800 0.011 0.000 2.084 230 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 230 Q C 1.916 177.922 176.000 0.010 0.000 0.978 230 Q CA 2.454 58.263 55.803 0.010 0.000 0.844 230 Q CB -1.414 27.329 28.738 0.008 0.000 0.898 230 Q HN 0.585 nan 8.270 nan 0.000 0.426 231 T N -0.798 113.763 114.554 0.012 0.000 2.821 231 T HA 0.126 4.475 4.350 -0.001 0.000 0.267 231 T C 2.177 176.884 174.700 0.012 0.000 1.046 231 T CA 1.321 63.427 62.100 0.011 0.000 1.139 231 T CB -0.449 68.427 68.868 0.014 0.000 0.871 231 T HN 0.419 nan 8.240 nan 0.000 0.454 232 A N 1.919 124.751 122.820 0.019 0.000 1.877 232 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 232 A C 2.496 180.095 177.584 0.025 0.000 1.186 232 A CA 1.662 53.717 52.037 0.030 0.000 0.620 232 A CB -0.863 18.160 19.000 0.038 0.000 0.822 232 A HN 0.633 nan 8.150 nan 0.000 0.443 233 Q N -0.748 119.064 119.800 0.020 0.000 2.084 233 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 233 Q C 2.222 178.226 176.000 0.006 0.000 0.978 233 Q CA 1.438 57.251 55.803 0.017 0.000 0.844 233 Q CB -0.200 28.547 28.738 0.015 0.000 0.898 233 Q HN 0.535 nan 8.270 nan 0.000 0.426 234 K N 1.221 121.622 120.400 0.002 0.000 2.057 234 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 234 K C 1.970 178.557 176.600 -0.022 0.000 1.049 234 K CA 1.070 57.354 56.287 -0.005 0.000 0.931 234 K CB -0.194 32.306 32.500 -0.001 0.000 0.714 234 K HN 0.229 nan 8.250 nan 0.000 0.440 235 L N 0.653 121.857 121.223 -0.033 0.000 2.056 235 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 235 L C 2.783 179.584 176.870 -0.116 0.000 1.078 235 L CA 1.252 56.042 54.840 -0.083 0.000 0.749 235 L CB -0.391 41.613 42.059 -0.091 0.000 0.901 235 L HN 0.221 nan 8.230 nan 0.000 0.433 236 Q N -0.214 119.554 119.800 -0.055 0.000 2.124 236 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 236 Q C 2.038 178.025 176.000 -0.021 0.000 0.977 236 Q CA 2.238 58.027 55.803 -0.024 0.000 0.850 236 Q CB -0.271 28.499 28.738 0.053 0.000 0.901 236 Q HN 0.340 nan 8.270 nan 0.000 0.429 237 T N 0.965 115.510 114.554 -0.015 0.000 2.746 237 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 237 T C 1.361 176.047 174.700 -0.024 0.000 1.039 237 T CA 1.417 63.511 62.100 -0.010 0.000 1.142 237 T CB -0.179 68.686 68.868 -0.004 0.000 0.866 237 T HN 0.321 nan 8.240 nan 0.000 0.444 238 E N 0.631 120.804 120.200 -0.045 0.000 2.072 238 E HA -0.078 4.272 4.350 -0.001 0.000 0.191 238 E C 2.615 179.168 176.600 -0.079 0.000 0.985 238 E CA 0.675 57.043 56.400 -0.053 0.000 0.801 238 E CB -0.727 28.940 29.700 -0.056 0.000 0.750 238 E HN 0.505 nan 8.360 nan 0.000 0.452 239 C N 1.225 120.444 119.300 -0.135 0.000 2.398 239 C HA -0.138 4.322 4.460 -0.001 0.000 0.276 239 C C 2.424 177.403 174.990 -0.018 0.000 1.222 239 C CA 0.837 59.778 59.018 -0.130 0.000 1.746 239 C CB -1.420 26.177 27.740 -0.238 0.000 2.039 239 C HN 0.517 nan 8.230 nan 0.000 0.470 240 N N 0.231 118.931 118.700 -0.001 0.000 2.244 240 N HA -0.125 4.614 4.740 -0.001 0.000 0.183 240 N C 1.719 177.233 175.510 0.007 0.000 1.016 240 N CA 0.856 53.918 53.050 0.020 0.000 0.866 240 N CB -0.133 38.368 38.487 0.024 0.000 0.980 240 N HN 0.612 nan 8.380 nan 0.000 0.430 241 K N 0.675 121.073 120.400 -0.003 0.000 2.097 241 K HA -0.083 4.236 4.320 -0.001 0.000 0.206 241 K C 2.007 178.606 176.600 -0.001 0.000 1.049 241 K CA 0.879 57.165 56.287 -0.002 0.000 0.933 241 K CB -0.037 32.461 32.500 -0.003 0.000 0.717 241 K HN 0.009 nan 8.250 nan 0.000 0.442 242 V N 1.568 121.481 119.914 -0.002 0.000 2.307 242 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 242 V C 2.134 178.234 176.094 0.009 0.000 1.045 242 V CA 1.573 63.875 62.300 0.004 0.000 1.024 242 V CB -0.338 31.485 31.823 0.000 0.000 0.651 242 V HN 0.257 nan 8.190 nan 0.000 0.449 243 I N 0.153 120.735 120.570 0.021 0.000 2.286 243 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 243 I C 2.245 178.359 176.117 -0.004 0.000 1.115 243 I CA 1.414 62.729 61.300 0.025 0.000 1.392 243 I CB -0.486 37.547 38.000 0.055 0.000 1.065 243 I HN 0.309 nan 8.210 nan 0.000 0.418 244 D N 0.711 121.106 120.400 -0.009 0.000 2.116 244 D HA -0.208 4.431 4.640 -0.001 0.000 0.193 244 D C 1.984 178.254 176.300 -0.051 0.000 0.998 244 D CA 1.251 55.236 54.000 -0.025 0.000 0.836 244 D CB -0.352 40.438 40.800 -0.016 0.000 0.951 244 D HN 0.172 nan 8.370 nan 0.000 0.449 245 L N 0.501 121.695 121.223 -0.049 0.000 2.017 245 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 245 L C 2.149 178.943 176.870 -0.127 0.000 1.073 245 L CA 1.420 56.207 54.840 -0.088 0.000 0.745 245 L CB -0.622 41.408 42.059 -0.048 0.000 0.894 245 L HN 0.040 nan 8.230 nan 0.000 0.432 246 L N -0.970 120.210 121.223 -0.072 0.000 2.083 246 L HA -0.239 4.100 4.340 -0.001 0.000 0.209 246 L C 2.521 179.335 176.870 -0.095 0.000 1.083 246 L CA 1.373 56.172 54.840 -0.067 0.000 0.752 246 L CB -0.488 41.561 42.059 -0.017 0.000 0.899 246 L HN 0.305 nan 8.230 nan 0.000 0.433 247 I N -0.422 120.098 120.570 -0.083 0.000 2.315 247 I HA -0.270 3.900 4.170 -0.001 0.000 0.248 247 I C 2.541 178.591 176.117 -0.113 0.000 1.117 247 I CA 1.223 62.473 61.300 -0.083 0.000 1.404 247 I CB -0.201 37.765 38.000 -0.057 0.000 1.071 247 I HN 0.202 nan 8.210 nan 0.000 0.419 248 K N 0.331 120.631 120.400 -0.166 0.000 2.026 248 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 248 K C 2.121 178.499 176.600 -0.371 0.000 1.048 248 K CA 2.125 58.263 56.287 -0.250 0.000 0.929 248 K CB -0.248 32.042 32.500 -0.350 0.000 0.713 248 K HN 0.452 nan 8.250 nan 0.000 0.439 249 T N -2.428 111.864 114.554 -0.438 0.000 3.023 249 T HA 0.135 4.484 4.350 -0.001 0.000 0.266 249 T C 0.770 175.416 174.700 -0.089 0.000 1.093 249 T CA 0.368 62.262 62.100 -0.344 0.000 1.129 249 T CB 0.122 68.840 68.868 -0.250 0.000 0.899 249 T HN 0.305 nan 8.240 nan 0.000 0.491 250 G N 0.057 108.799 108.800 -0.096 0.000 3.338 250 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.686 250 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.686 250 G C 0.192 175.023 174.900 -0.114 0.000 1.053 250 G CA -0.495 44.558 45.100 -0.079 0.000 0.852 250 G HN 0.252 nan 8.290 nan 0.000 0.545 251 V N 3.359 123.161 119.914 -0.187 0.000 2.270 251 V HA -0.061 4.058 4.120 -0.001 0.000 0.245 251 V C 2.664 178.751 176.094 -0.010 0.000 1.043 251 V CA 2.628 64.852 62.300 -0.126 0.000 1.014 251 V CB -0.791 30.940 31.823 -0.152 0.000 0.645 251 V HN 0.696 nan 8.190 nan 0.000 0.447 252 F N 1.515 121.392 119.950 -0.121 0.000 2.113 252 F HA -0.109 4.418 4.527 -0.001 0.000 0.297 252 F C 2.637 178.346 175.800 -0.153 0.000 1.103 252 F CA 1.625 59.525 58.000 -0.166 0.000 1.248 252 F CB -1.283 37.543 39.000 -0.290 0.000 0.999 252 F HN 0.216 nan 8.300 nan 0.000 0.475 253 R N 0.381 120.879 120.500 -0.003 0.000 2.115 253 R HA 0.021 4.360 4.340 -0.001 0.000 0.230 253 R C 2.393 178.697 176.300 0.008 0.000 1.111 253 R CA 1.400 57.490 56.100 -0.016 0.000 0.976 253 R CB -1.494 28.789 30.300 -0.028 0.000 0.870 253 R HN 0.274 nan 8.270 nan 0.000 0.445 254 G N 2.026 110.831 108.800 0.009 0.000 2.418 254 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.217 254 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.217 254 G C 1.554 176.482 174.900 0.046 0.000 1.158 254 G CA 0.663 45.778 45.100 0.026 0.000 0.771 254 G HN 0.176 nan 8.290 nan 0.000 0.545 255 L N -0.041 121.214 121.223 0.053 0.000 2.046 255 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 255 L C 2.972 179.867 176.870 0.042 0.000 1.077 255 L CA 1.404 56.281 54.840 0.062 0.000 0.747 255 L CB -0.271 41.833 42.059 0.076 0.000 0.896 255 L HN 0.167 nan 8.230 nan 0.000 0.432 256 K N -0.823 119.588 120.400 0.019 0.000 2.097 256 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 256 K C 2.066 178.652 176.600 -0.024 0.000 1.049 256 K CA 1.682 57.962 56.287 -0.013 0.000 0.933 256 K CB -0.222 32.261 32.500 -0.028 0.000 0.717 256 K HN 0.293 nan 8.250 nan 0.000 0.442 257 T N 0.965 115.506 114.554 -0.022 0.000 2.737 257 T HA -0.095 4.254 4.350 -0.001 0.000 0.265 257 T C 2.020 176.720 174.700 0.000 0.000 1.038 257 T CA 1.058 63.117 62.100 -0.069 0.000 1.144 257 T CB -0.165 68.695 68.868 -0.012 0.000 0.866 257 T HN -0.067 nan 8.240 nan 0.000 0.434 258 V N 1.670 121.647 119.914 0.105 0.000 2.287 258 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 258 V C 2.476 178.628 176.094 0.096 0.000 1.053 258 V CA 1.586 63.987 62.300 0.168 0.000 1.027 258 V CB -0.690 31.220 31.823 0.145 0.000 0.646 258 V HN 0.433 nan 8.190 nan 0.000 0.447 259 L N -0.762 120.476 121.223 0.025 0.000 2.141 259 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 259 L C 2.563 179.376 176.870 -0.095 0.000 1.094 259 L CA 1.661 56.458 54.840 -0.072 0.000 0.763 259 L CB -0.791 41.222 42.059 -0.077 0.000 0.908 259 L HN 0.505 nan 8.230 nan 0.000 0.437 260 H N -0.476 118.490 119.070 -0.173 0.000 2.326 260 H HA -0.210 4.345 4.556 -0.001 0.000 0.301 260 H C 2.136 177.358 175.328 -0.176 0.000 1.081 260 H CA 2.005 57.918 56.048 -0.226 0.000 1.334 260 H CB 0.019 29.575 29.762 -0.343 0.000 1.385 260 H HN 0.243 nan 8.280 nan 0.000 0.504 261 Y N 0.392 120.665 120.300 -0.046 0.000 2.403 261 Y HA -0.102 4.448 4.550 -0.002 0.000 0.291 261 Y C 2.575 178.413 175.900 -0.103 0.000 1.143 261 Y CA 0.737 58.784 58.100 -0.088 0.000 1.257 261 Y CB -0.316 38.156 38.460 0.020 0.000 0.984 261 Y HN 0.222 nan 8.280 nan 0.000 0.550 262 M N -0.688 118.921 119.600 0.015 0.000 2.628 262 M HA -0.005 4.474 4.480 -0.001 0.000 0.232 262 M C -0.182 176.021 176.300 -0.162 0.000 1.128 262 M CA 0.745 56.004 55.300 -0.068 0.000 1.040 262 M CB -0.173 32.346 32.600 -0.136 0.000 1.608 262 M HN 0.080 nan 8.290 nan 0.000 0.507 263 D N -1.251 119.044 120.400 -0.175 0.000 2.945 263 D HA -0.158 4.481 4.640 -0.001 0.000 0.225 263 D C 0.609 176.794 176.300 -0.192 0.000 1.158 263 D CA 0.254 54.148 54.000 -0.178 0.000 0.805 263 D CB -0.825 39.908 40.800 -0.113 0.000 1.098 263 D HN 0.203 nan 8.370 nan 0.000 0.426 264 V N -1.454 118.308 119.914 -0.253 0.000 2.690 264 V HA 0.121 4.240 4.120 -0.001 0.000 0.240 264 V C 1.087 177.093 176.094 -0.146 0.000 1.078 264 V CA 0.416 62.559 62.300 -0.261 0.000 1.102 264 V CB 0.573 32.100 31.823 -0.494 0.000 0.800 264 V HN 0.073 nan 8.190 nan 0.000 0.479 265 V N 0.889 120.737 119.914 -0.110 0.000 2.370 265 V HA 0.283 4.402 4.120 -0.001 0.000 0.279 265 V C 1.210 177.337 176.094 0.055 0.000 1.029 265 V CA 0.212 62.489 62.300 -0.039 0.000 0.870 265 V CB 1.303 33.101 31.823 -0.041 0.000 0.984 265 V HN 0.339 nan 8.190 nan 0.000 0.451 266 S N 3.632 119.358 115.700 0.044 0.000 2.368 266 S HA -0.023 4.446 4.470 -0.001 0.000 0.225 266 S C 0.558 175.241 174.600 0.138 0.000 1.030 266 S CA 0.996 59.255 58.200 0.098 0.000 0.999 266 S CB 0.139 63.360 63.200 0.036 0.000 0.844 266 S HN 0.545 nan 8.310 nan 0.000 0.459 267 V N 3.070 122.995 119.914 0.018 0.000 2.482 267 V HA 0.307 4.426 4.120 -0.001 0.000 0.295 267 V C -2.377 173.651 176.094 -0.110 0.000 1.026 267 V CA -1.521 60.727 62.300 -0.087 0.000 0.856 267 V CB 2.000 33.807 31.823 -0.027 0.000 1.001 267 V HN 0.105 nan 8.190 nan 0.000 0.424 268 P HA 0.221 nan 4.420 nan 0.000 0.249 268 P C -0.175 177.087 177.300 -0.064 0.000 1.593 268 P CA -0.026 62.984 63.100 -0.151 0.000 0.896 268 P CB 0.199 31.748 31.700 -0.252 0.000 1.581 269 L N -0.047 121.173 121.223 -0.005 0.000 2.350 269 L HA 0.286 4.626 4.340 -0.001 0.000 0.275 269 L C 0.878 177.838 176.870 0.149 0.000 1.099 269 L CA -0.647 54.225 54.840 0.054 0.000 0.808 269 L CB 0.881 42.975 42.059 0.059 0.000 1.149 269 L HN 0.041 nan 8.230 nan 0.000 0.442 270 C N 1.811 121.179 119.300 0.114 0.000 2.403 270 C HA 0.397 4.856 4.460 -0.001 0.000 0.361 270 C C 0.835 175.904 174.990 0.131 0.000 1.274 270 C CA -0.791 58.322 59.018 0.158 0.000 2.433 270 C CB 0.955 28.625 27.740 -0.118 0.000 2.323 270 C HN 0.734 nan 8.230 nan 0.000 0.614 271 R N 1.076 121.612 120.500 0.059 0.000 2.490 271 R HA 0.192 4.531 4.340 -0.001 0.000 0.278 271 R C -0.081 176.289 176.300 0.116 0.000 1.069 271 R CA -0.396 55.634 56.100 -0.116 0.000 1.080 271 R CB 0.496 30.559 30.300 -0.395 0.000 1.030 271 R HN 0.551 nan 8.270 nan 0.000 0.491 272 K N 3.173 123.583 120.400 0.016 0.000 2.448 272 K HA 0.020 4.339 4.320 -0.001 0.000 0.278 272 K C -1.567 175.026 176.600 -0.011 0.000 1.009 272 K CA -0.937 55.364 56.287 0.024 0.000 0.995 272 K CB 0.499 32.993 32.500 -0.010 0.000 0.917 272 K HN 0.470 nan 8.250 nan 0.000 0.481 273 P HA 0.063 nan 4.420 nan 0.000 0.255 273 P C -0.210 177.039 177.300 -0.086 0.000 1.248 273 P CA -0.109 62.938 63.100 -0.089 0.000 0.807 273 P CB 0.176 31.799 31.700 -0.129 0.000 1.150 274 F N 1.551 121.517 119.950 0.028 0.000 2.608 274 F HA 0.273 4.799 4.527 -0.002 0.000 0.380 274 F C 1.860 177.675 175.800 0.024 0.000 1.083 274 F CA 0.556 58.578 58.000 0.037 0.000 1.266 274 F CB -0.018 39.025 39.000 0.072 0.000 1.076 274 F HN -0.075 nan 8.300 nan 0.000 0.574 275 G N 3.495 112.426 108.800 0.219 0.000 2.535 275 G HA2 0.581 4.540 3.960 -0.001 0.000 0.303 275 G HA3 0.581 4.540 3.960 -0.001 0.000 0.303 275 G C -2.592 172.385 174.900 0.129 0.000 1.237 275 G CA -1.322 43.858 45.100 0.133 0.000 0.986 275 G HN 0.415 nan 8.290 nan 0.000 0.494 276 P HA 0.237 nan 4.420 nan 0.000 0.274 276 P C -0.059 177.289 177.300 0.079 0.000 1.256 276 P CA -0.430 62.708 63.100 0.063 0.000 0.795 276 P CB 0.977 32.700 31.700 0.039 0.000 1.038 277 V N 1.739 121.698 119.914 0.075 0.000 2.655 277 V HA -0.036 4.083 4.120 -0.001 0.000 0.300 277 V C 1.082 177.250 176.094 0.124 0.000 1.044 277 V CA 0.255 62.627 62.300 0.121 0.000 1.095 277 V CB -0.206 31.691 31.823 0.122 0.000 0.952 277 V HN 0.617 nan 8.190 nan 0.000 0.485 278 D N 3.793 124.295 120.400 0.169 0.000 2.450 278 D HA -0.015 4.624 4.640 -0.001 0.000 0.247 278 D C 1.215 177.526 176.300 0.018 0.000 1.162 278 D CA 0.236 54.270 54.000 0.057 0.000 0.879 278 D CB 0.952 41.737 40.800 -0.024 0.000 1.163 278 D HN 0.670 nan 8.370 nan 0.000 0.472 279 E N 2.901 123.095 120.200 -0.011 0.000 2.265 279 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 279 E C 1.772 178.354 176.600 -0.031 0.000 0.996 279 E CA 0.609 57.014 56.400 0.009 0.000 0.832 279 E CB 0.044 29.749 29.700 0.009 0.000 0.756 279 E HN 0.613 nan 8.360 nan 0.000 0.491 280 K N 0.456 120.766 120.400 -0.150 0.000 2.281 280 K HA -0.178 4.141 4.320 -0.001 0.000 0.203 280 K C 1.002 177.493 176.600 -0.182 0.000 1.046 280 K CA 1.311 57.466 56.287 -0.220 0.000 0.938 280 K CB -0.195 32.093 32.500 -0.353 0.000 0.737 280 K HN 0.154 nan 8.250 nan 0.000 0.458 281 Y N 1.172 121.497 120.300 0.043 0.000 2.466 281 Y HA 0.217 4.766 4.550 -0.002 0.000 0.272 281 Y C 1.772 177.714 175.900 0.070 0.000 1.169 281 Y CA -0.372 57.758 58.100 0.049 0.000 1.285 281 Y CB -0.021 38.469 38.460 0.050 0.000 1.078 281 Y HN -0.070 nan 8.280 nan 0.000 0.523 282 L N 0.258 121.603 121.223 0.203 0.000 2.046 282 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 282 L C -0.390 176.551 176.870 0.118 0.000 1.077 282 L CA 1.094 56.063 54.840 0.214 0.000 0.747 282 L CB -1.560 40.629 42.059 0.216 0.000 0.896 282 L HN 0.141 nan 8.230 nan 0.000 0.432 283 P HA -0.178 nan 4.420 nan 0.000 0.215 283 P C 1.289 178.596 177.300 0.012 0.000 1.153 283 P CA 1.320 64.423 63.100 0.005 0.000 0.853 283 P CB 0.079 31.788 31.700 0.016 0.000 0.788 284 E N -0.719 119.524 120.200 0.072 0.000 2.077 284 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 284 E C 1.991 178.630 176.600 0.066 0.000 0.989 284 E CA 0.883 57.325 56.400 0.070 0.000 0.800 284 E CB -0.607 29.156 29.700 0.106 0.000 0.746 284 E HN 0.216 nan 8.360 nan 0.000 0.452 285 L N 0.781 122.071 121.223 0.111 0.000 2.093 285 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 285 L C 2.554 179.496 176.870 0.120 0.000 1.085 285 L CA 1.072 56.007 54.840 0.158 0.000 0.755 285 L CB -0.252 41.964 42.059 0.263 0.000 0.904 285 L HN 0.027 nan 8.230 nan 0.000 0.435 286 K N 0.348 120.680 120.400 -0.114 0.000 2.026 286 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 286 K C 2.174 178.672 176.600 -0.170 0.000 1.048 286 K CA 1.330 57.334 56.287 -0.472 0.000 0.929 286 K CB -0.113 31.875 32.500 -0.853 0.000 0.713 286 K HN 0.256 nan 8.250 nan 0.000 0.439 287 A N 1.194 123.958 122.820 -0.093 0.000 1.908 287 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 287 A C 2.037 179.626 177.584 0.010 0.000 1.181 287 A CA 1.500 53.517 52.037 -0.034 0.000 0.627 287 A CB -0.646 18.345 19.000 -0.014 0.000 0.818 287 A HN 0.404 nan 8.150 nan 0.000 0.445 288 L N -0.231 121.013 121.223 0.034 0.000 2.046 288 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 288 L C 2.639 179.565 176.870 0.093 0.000 1.077 288 L CA 2.234 57.113 54.840 0.065 0.000 0.747 288 L CB -0.941 41.162 42.059 0.073 0.000 0.896 288 L HN 0.335 nan 8.230 nan 0.000 0.432 289 A N -0.881 122.004 122.820 0.108 0.000 1.883 289 A HA -0.296 4.023 4.320 -0.001 0.000 0.217 289 A C 2.189 179.839 177.584 0.110 0.000 1.186 289 A CA 2.098 54.219 52.037 0.140 0.000 0.624 289 A CB -0.667 18.447 19.000 0.189 0.000 0.822 289 A HN 0.687 nan 8.150 nan 0.000 0.444 290 Q N -1.090 118.744 119.800 0.057 0.000 2.079 290 Q HA -0.235 4.104 4.340 -0.001 0.000 0.200 290 Q C 2.383 178.419 176.000 0.059 0.000 0.974 290 Q CA 1.563 57.391 55.803 0.042 0.000 0.840 290 Q CB -0.241 28.498 28.738 0.002 0.000 0.898 290 Q HN 0.851 nan 8.270 nan 0.000 0.430 291 Q N 0.822 120.660 119.800 0.063 0.000 2.077 291 Q HA -0.211 4.128 4.340 -0.001 0.000 0.206 291 Q C 2.020 178.094 176.000 0.123 0.000 0.989 291 Q CA 1.337 57.186 55.803 0.076 0.000 0.853 291 Q CB -0.071 28.708 28.738 0.069 0.000 0.907 291 Q HN 0.407 nan 8.270 nan 0.000 0.418 292 L N -0.290 121.037 121.223 0.174 0.000 2.109 292 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 292 L C 2.612 179.638 176.870 0.261 0.000 1.086 292 L CA 0.721 55.743 54.840 0.303 0.000 0.760 292 L CB -0.267 42.006 42.059 0.356 0.000 0.910 292 L HN 0.349 nan 8.230 nan 0.000 0.437 293 M N -0.807 118.899 119.600 0.176 0.000 2.117 293 M HA -0.231 4.249 4.480 -0.001 0.000 0.262 293 M C 2.355 178.675 176.300 0.033 0.000 1.065 293 M CA 1.589 56.954 55.300 0.107 0.000 1.114 293 M CB -0.270 32.387 32.600 0.095 0.000 1.361 293 M HN 0.181 nan 8.290 nan 0.000 0.408 294 Q N 0.986 120.810 119.800 0.040 0.000 2.050 294 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 294 Q C 1.719 177.710 176.000 -0.015 0.000 0.980 294 Q CA 1.943 57.752 55.803 0.010 0.000 0.840 294 Q CB -0.233 28.517 28.738 0.021 0.000 0.898 294 Q HN 0.542 nan 8.270 nan 0.000 0.424 295 E N -0.967 119.245 120.200 0.019 0.000 2.153 295 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 295 E C 1.820 178.304 176.600 -0.193 0.000 0.988 295 E CA 0.902 57.302 56.400 0.001 0.000 0.811 295 E CB 0.019 29.819 29.700 0.167 0.000 0.746 295 E HN 0.071 nan 8.360 nan 0.000 0.466 296 R N 0.006 120.310 120.500 -0.326 0.000 2.100 296 R HA 0.136 4.475 4.340 -0.001 0.000 0.220 296 R C 0.417 176.483 176.300 -0.389 0.000 1.091 296 R CA 1.268 56.959 56.100 -0.682 0.000 0.986 296 R CB -0.088 29.673 30.300 -0.898 0.000 0.888 296 R HN 0.275 nan 8.270 nan 0.000 0.444 297 G N 0.000 108.672 108.800 -0.213 0.000 5.446 297 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 297 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 297 G CA 0.000 45.018 45.100 -0.137 0.000 0.502 297 G HN 0.000 nan 8.290 nan 0.000 0.925