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 1ixq_1_D DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEXXXXX DATA SEQUENCE XXEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.018 19.000 0.031 0.000 0.831 3 E N 1.249 121.438 120.200 -0.019 0.000 2.480 3 E HA 0.168 4.518 4.350 -0.001 0.000 0.258 3 E C -0.736 175.813 176.600 -0.085 0.000 0.984 3 E CA 0.095 56.471 56.400 -0.041 0.000 0.930 3 E CB 0.511 30.189 29.700 -0.036 0.000 0.936 3 E HN 0.482 nan 8.360 nan 0.000 0.466 4 L N 6.016 127.194 121.223 -0.076 0.000 2.313 4 L HA 0.169 4.509 4.340 -0.001 0.000 0.282 4 L C -0.188 176.612 176.870 -0.116 0.000 1.092 4 L CA -0.244 54.536 54.840 -0.101 0.000 0.831 4 L CB 0.236 42.257 42.059 -0.063 0.000 1.159 4 L HN 0.368 nan 8.230 nan 0.000 0.442 5 L N 5.088 126.205 121.223 -0.177 0.000 2.379 5 L HA 0.380 4.720 4.340 -0.001 0.000 0.269 5 L C -0.423 176.383 176.870 -0.107 0.000 1.084 5 L CA -0.681 54.072 54.840 -0.145 0.000 0.802 5 L CB 1.538 43.480 42.059 -0.195 0.000 1.175 5 L HN 0.483 nan 8.230 nan 0.000 0.448 6 L N 1.229 122.402 121.223 -0.083 0.000 2.349 6 L HA 0.704 5.044 4.340 -0.001 0.000 0.278 6 L C -0.187 176.639 176.870 -0.072 0.000 0.996 6 L CA 0.106 54.902 54.840 -0.073 0.000 0.825 6 L CB 1.523 43.547 42.059 -0.059 0.000 1.243 6 L HN 0.505 nan 8.230 nan 0.000 0.412 7 G N 4.735 113.486 108.800 -0.082 0.000 2.370 7 G HA2 0.571 4.530 3.960 -0.001 0.000 0.317 7 G HA3 0.571 4.530 3.960 -0.001 0.000 0.317 7 G C -1.263 173.591 174.900 -0.077 0.000 1.162 7 G CA -0.462 44.588 45.100 -0.083 0.000 0.922 7 G HN 0.484 nan 8.290 nan 0.000 0.454 8 V N 3.508 123.382 119.914 -0.068 0.000 2.407 8 V HA 0.260 4.380 4.120 -0.001 0.000 0.278 8 V C 0.029 176.075 176.094 -0.079 0.000 1.037 8 V CA -1.212 61.046 62.300 -0.070 0.000 0.900 8 V CB 1.451 33.244 31.823 -0.051 0.000 0.983 8 V HN 0.739 nan 8.190 nan 0.000 0.459 9 N N 5.025 123.663 118.700 -0.102 0.000 2.414 9 N HA 0.261 5.000 4.740 -0.001 0.000 0.256 9 N C 0.562 175.992 175.510 -0.134 0.000 1.029 9 N CA -0.419 52.557 53.050 -0.123 0.000 0.948 9 N CB 1.378 39.770 38.487 -0.158 0.000 1.102 9 N HN 0.777 nan 8.380 nan 0.000 0.496 10 I N -0.261 120.243 120.570 -0.110 0.000 3.875 10 I HA 0.172 4.342 4.170 -0.001 0.000 0.329 10 I C 0.439 176.488 176.117 -0.113 0.000 1.295 10 I CA -0.276 60.971 61.300 -0.087 0.000 1.129 10 I CB 0.119 38.088 38.000 -0.052 0.000 1.008 10 I HN 0.130 nan 8.210 nan 0.000 0.413 11 D N 2.244 122.516 120.400 -0.214 0.000 2.154 11 D HA -0.249 4.390 4.640 -0.001 0.000 0.190 11 D C 1.782 177.998 176.300 -0.139 0.000 1.003 11 D CA 1.913 55.685 54.000 -0.380 0.000 0.849 11 D CB -0.381 39.968 40.800 -0.753 0.000 0.942 11 D HN 0.500 nan 8.370 nan 0.000 0.446 12 H N -0.266 118.711 119.070 -0.155 0.000 2.560 12 H HA -0.003 4.552 4.556 -0.001 0.000 0.283 12 H C 1.953 177.276 175.328 -0.009 0.000 1.028 12 H CA 0.052 56.078 56.048 -0.036 0.000 1.221 12 H CB -0.075 29.722 29.762 0.059 0.000 1.363 12 H HN 0.208 nan 8.280 nan 0.000 0.594 13 I N 0.086 120.709 120.570 0.089 0.000 2.233 13 I HA -0.140 4.029 4.170 -0.001 0.000 0.243 13 I C 2.462 178.609 176.117 0.050 0.000 1.093 13 I CA 1.117 62.455 61.300 0.064 0.000 1.380 13 I CB -1.190 36.833 38.000 0.039 0.000 1.067 13 I HN 0.186 nan 8.210 nan 0.000 0.413 14 A N 0.206 123.044 122.820 0.030 0.000 1.972 14 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 14 A C 2.391 180.002 177.584 0.046 0.000 1.169 14 A CA 2.123 54.179 52.037 0.031 0.000 0.635 14 A CB -0.973 18.045 19.000 0.030 0.000 0.810 14 A HN 0.397 nan 8.150 nan 0.000 0.446 15 T N 0.114 114.706 114.554 0.063 0.000 2.684 15 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 15 T C 1.758 176.465 174.700 0.011 0.000 1.036 15 T CA 1.638 63.763 62.100 0.042 0.000 1.148 15 T CB -0.361 68.492 68.868 -0.025 0.000 0.863 15 T HN 0.311 nan 8.240 nan 0.000 0.436 16 L N 1.089 122.326 121.223 0.023 0.000 2.265 16 L HA 0.069 4.408 4.340 -0.001 0.000 0.215 16 L C 2.299 179.174 176.870 0.008 0.000 1.117 16 L CA 1.516 56.370 54.840 0.024 0.000 0.782 16 L CB -0.537 41.553 42.059 0.052 0.000 0.914 16 L HN 0.105 nan 8.230 nan 0.000 0.441 17 R N -0.888 119.608 120.500 -0.006 0.000 2.052 17 R HA -0.070 4.269 4.340 -0.001 0.000 0.224 17 R C 1.800 178.052 176.300 -0.081 0.000 1.149 17 R CA 1.268 57.333 56.100 -0.059 0.000 0.962 17 R CB -0.156 30.117 30.300 -0.045 0.000 0.856 17 R HN 0.318 nan 8.270 nan 0.000 0.433 18 N N 0.899 119.574 118.700 -0.042 0.000 2.519 18 N HA -0.096 4.643 4.740 -0.001 0.000 0.186 18 N C 0.997 176.482 175.510 -0.041 0.000 1.062 18 N CA 1.083 54.108 53.050 -0.040 0.000 0.910 18 N CB -0.095 38.383 38.487 -0.015 0.000 0.958 18 N HN 0.317 nan 8.380 nan 0.000 0.445 19 A N -0.352 122.446 122.820 -0.036 0.000 2.255 19 A HA 0.129 4.448 4.320 -0.001 0.000 0.206 19 A C 1.837 179.399 177.584 -0.036 0.000 1.193 19 A CA 0.747 52.767 52.037 -0.029 0.000 0.794 19 A CB -0.111 18.879 19.000 -0.016 0.000 0.794 19 A HN 0.141 nan 8.150 nan 0.000 0.481 20 R N -2.712 117.750 120.500 -0.063 0.000 2.425 20 R HA 0.189 4.529 4.340 -0.001 0.000 0.299 20 R C 0.822 177.062 176.300 -0.100 0.000 0.830 20 R CA 0.915 56.970 56.100 -0.075 0.000 1.052 20 R CB -0.470 29.776 30.300 -0.090 0.000 1.747 20 R HN 0.756 nan 8.270 nan 0.000 0.472 21 G N 1.775 110.515 108.800 -0.101 0.000 2.323 21 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.292 21 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.292 21 G C 0.163 174.981 174.900 -0.137 0.000 1.040 21 G CA 1.007 46.050 45.100 -0.095 0.000 0.942 21 G HN 0.574 nan 8.290 nan 0.000 0.506 22 T N -4.134 110.275 114.554 -0.243 0.000 2.876 22 T HA 0.801 5.151 4.350 -0.001 0.000 0.277 22 T C 1.399 175.920 174.700 -0.298 0.000 0.997 22 T CA 0.266 62.148 62.100 -0.363 0.000 0.966 22 T CB 1.819 70.149 68.868 -0.895 0.000 1.312 22 T HN 1.172 nan 8.240 nan 0.000 0.598 23 A N -0.566 122.093 122.820 -0.268 0.000 2.303 23 A HA 0.415 4.734 4.320 -0.001 0.000 0.217 23 A C 0.130 177.701 177.584 -0.020 0.000 1.205 23 A CA -0.246 51.744 52.037 -0.079 0.000 0.875 23 A CB -0.626 18.393 19.000 0.032 0.000 0.910 23 A HN 0.797 nan 8.150 nan 0.000 0.501 24 Y N -1.361 118.950 120.300 0.019 0.000 2.468 24 Y HA 0.774 5.324 4.550 -0.001 0.000 0.342 24 Y C -3.108 172.804 175.900 0.021 0.000 1.021 24 Y CA -4.243 53.870 58.100 0.021 0.000 1.079 24 Y CB 0.752 39.223 38.460 0.018 0.000 1.226 24 Y HN -0.108 nan 8.280 nan 0.000 0.460 25 P HA 0.091 nan 4.420 nan 0.000 0.276 25 P C -1.044 176.322 177.300 0.110 0.000 1.244 25 P CA -0.131 63.081 63.100 0.188 0.000 0.801 25 P CB 1.519 33.301 31.700 0.138 0.000 1.006 26 D N 1.863 122.328 120.400 0.109 0.000 2.274 26 D HA 0.207 4.846 4.640 -0.001 0.000 0.239 26 D C -1.680 174.659 176.300 0.065 0.000 1.104 26 D CA -2.345 51.703 54.000 0.079 0.000 0.840 26 D CB 1.205 42.059 40.800 0.091 0.000 1.100 26 D HN 0.036 nan 8.370 nan 0.000 0.477 27 P HA -0.141 nan 4.420 nan 0.000 0.218 27 P C 1.519 178.828 177.300 0.014 0.000 1.148 27 P CA 0.565 63.677 63.100 0.020 0.000 0.822 27 P CB 0.424 32.126 31.700 0.003 0.000 0.784 28 V N -0.130 119.801 119.914 0.028 0.000 2.490 28 V HA -0.268 3.851 4.120 -0.001 0.000 0.250 28 V C 2.634 178.788 176.094 0.100 0.000 1.061 28 V CA 2.011 64.321 62.300 0.017 0.000 1.064 28 V CB -1.226 30.636 31.823 0.065 0.000 0.670 28 V HN 0.239 nan 8.190 nan 0.000 0.461 29 Q N 0.252 120.143 119.800 0.152 0.000 2.062 29 Q HA -0.101 4.238 4.340 -0.001 0.000 0.196 29 Q C 2.280 178.378 176.000 0.164 0.000 0.967 29 Q CA 1.534 57.471 55.803 0.222 0.000 0.832 29 Q CB -0.309 28.518 28.738 0.148 0.000 0.899 29 Q HN 0.549 nan 8.270 nan 0.000 0.442 30 A N 1.111 123.984 122.820 0.089 0.000 1.948 30 A HA -0.184 4.136 4.320 -0.001 0.000 0.220 30 A C 2.317 179.923 177.584 0.037 0.000 1.177 30 A CA 1.875 53.947 52.037 0.058 0.000 0.636 30 A CB -1.105 17.915 19.000 0.034 0.000 0.815 30 A HN 0.594 nan 8.150 nan 0.000 0.449 31 A N -1.434 121.379 122.820 -0.011 0.000 1.933 31 A HA 0.001 4.321 4.320 -0.001 0.000 0.218 31 A C 2.001 179.532 177.584 -0.088 0.000 1.175 31 A CA 1.407 53.389 52.037 -0.091 0.000 0.628 31 A CB -0.695 18.189 19.000 -0.193 0.000 0.814 31 A HN 0.508 nan 8.150 nan 0.000 0.444 32 F N -0.160 119.794 119.950 0.007 0.000 2.146 32 F HA -0.086 4.441 4.527 -0.001 0.000 0.298 32 F C 2.169 177.971 175.800 0.004 0.000 1.096 32 F CA 1.263 59.266 58.000 0.006 0.000 1.275 32 F CB -0.260 38.744 39.000 0.007 0.000 1.008 32 F HN 0.114 nan 8.300 nan 0.000 0.480 33 I N -0.042 120.651 120.570 0.206 0.000 2.127 33 I HA -0.364 3.806 4.170 -0.001 0.000 0.241 33 I C 2.674 178.835 176.117 0.074 0.000 1.075 33 I CA 1.414 62.782 61.300 0.114 0.000 1.334 33 I CB -0.800 37.250 38.000 0.084 0.000 1.040 33 I HN 0.108 nan 8.210 nan 0.000 0.405 34 A N 0.227 123.078 122.820 0.050 0.000 1.902 34 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 34 A C 2.196 179.792 177.584 0.020 0.000 1.181 34 A CA 1.647 53.699 52.037 0.025 0.000 0.623 34 A CB -0.636 18.366 19.000 0.004 0.000 0.818 34 A HN 0.470 nan 8.150 nan 0.000 0.443 35 E N -0.566 119.647 120.200 0.022 0.000 2.265 35 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 35 E C 1.542 178.165 176.600 0.038 0.000 0.996 35 E CA 1.170 57.581 56.400 0.018 0.000 0.832 35 E CB -0.104 29.602 29.700 0.009 0.000 0.756 35 E HN 0.743 nan 8.360 nan 0.000 0.491 36 Q N -1.076 118.759 119.800 0.058 0.000 2.247 36 Q HA 0.218 4.557 4.340 -0.001 0.000 0.204 36 Q C 0.641 176.662 176.000 0.035 0.000 0.872 36 Q CA -0.010 55.824 55.803 0.052 0.000 0.951 36 Q CB 1.176 29.956 28.738 0.069 0.000 1.099 36 Q HN 0.092 nan 8.270 nan 0.000 0.501 37 A N -0.840 121.997 122.820 0.029 0.000 2.609 37 A HA 0.587 4.906 4.320 -0.001 0.000 0.286 37 A C 1.002 178.595 177.584 0.015 0.000 1.138 37 A CA 0.338 52.388 52.037 0.023 0.000 0.960 37 A CB 0.504 19.520 19.000 0.027 0.000 1.208 37 A HN 0.294 nan 8.150 nan 0.000 0.541 38 G N -1.483 107.323 108.800 0.009 0.000 2.421 38 G HA2 0.258 4.218 3.960 -0.001 0.000 0.188 38 G HA3 0.258 4.218 3.960 -0.001 0.000 0.188 38 G C 0.472 175.365 174.900 -0.011 0.000 1.001 38 G CA -0.025 45.075 45.100 -0.001 0.000 0.693 38 G HN 1.498 nan 8.290 nan 0.000 0.479 39 A N 0.639 123.453 122.820 -0.010 0.000 2.401 39 A HA 0.586 4.906 4.320 -0.001 0.000 0.259 39 A C 0.791 178.361 177.584 -0.023 0.000 1.103 39 A CA 0.666 52.689 52.037 -0.023 0.000 0.789 39 A CB 0.339 19.325 19.000 -0.024 0.000 1.035 39 A HN 0.181 nan 8.150 nan 0.000 0.491 40 D N 1.186 121.566 120.400 -0.034 0.000 2.389 40 D HA 0.243 4.882 4.640 -0.001 0.000 0.206 40 D C 0.711 176.995 176.300 -0.025 0.000 1.055 40 D CA 1.188 55.171 54.000 -0.030 0.000 0.856 40 D CB 0.836 41.612 40.800 -0.041 0.000 0.957 40 D HN 0.712 nan 8.370 nan 0.000 0.509 41 G N 0.330 109.111 108.800 -0.032 0.000 2.623 41 G HA2 0.492 4.451 3.960 -0.001 0.000 0.290 41 G HA3 0.492 4.451 3.960 -0.001 0.000 0.290 41 G C -1.673 173.206 174.900 -0.036 0.000 1.437 41 G CA -0.481 44.606 45.100 -0.022 0.000 0.798 41 G HN -0.103 nan 8.290 nan 0.000 0.488 42 I N 0.737 121.291 120.570 -0.028 0.000 2.545 42 I HA 0.520 4.689 4.170 -0.001 0.000 0.292 42 I C -0.261 175.837 176.117 -0.032 0.000 1.040 42 I CA -0.583 60.692 61.300 -0.042 0.000 1.068 42 I CB 1.784 39.751 38.000 -0.056 0.000 1.251 42 I HN 0.354 nan 8.210 nan 0.000 0.424 43 T N 5.600 120.125 114.554 -0.048 0.000 2.829 43 T HA 0.687 5.036 4.350 -0.001 0.000 0.280 43 T C -0.329 174.346 174.700 -0.041 0.000 0.999 43 T CA -0.553 61.521 62.100 -0.044 0.000 0.983 43 T CB 2.025 70.852 68.868 -0.068 0.000 0.968 43 T HN 0.425 nan 8.240 nan 0.000 0.446 44 V N 0.957 120.865 119.914 -0.010 0.000 2.686 44 V HA 0.510 4.630 4.120 -0.001 0.000 0.306 44 V C -0.724 175.429 176.094 0.099 0.000 1.065 44 V CA -1.024 61.285 62.300 0.014 0.000 0.894 44 V CB 1.653 33.484 31.823 0.013 0.000 1.004 44 V HN 1.053 nan 8.190 nan 0.000 0.424 45 H N 4.960 124.043 119.070 0.022 0.000 2.685 45 H HA 0.480 5.036 4.556 -0.001 0.000 0.286 45 H C -0.602 174.815 175.328 0.147 0.000 1.102 45 H CA -0.854 55.254 56.048 0.099 0.000 1.254 45 H CB 1.296 31.174 29.762 0.194 0.000 1.397 45 H HN 0.791 nan 8.280 nan 0.000 0.473 46 L N 7.244 128.662 121.223 0.326 0.000 2.462 46 L HA 0.201 4.541 4.340 -0.001 0.000 0.283 46 L C 0.007 176.946 176.870 0.116 0.000 1.166 46 L CA -0.124 54.813 54.840 0.162 0.000 0.964 46 L CB -0.346 41.779 42.059 0.110 0.000 1.294 46 L HN 0.700 nan 8.230 nan 0.000 0.449 47 R N 2.467 122.898 120.500 -0.115 0.000 2.490 47 R HA 0.009 4.348 4.340 -0.001 0.000 0.280 47 R C 1.050 177.298 176.300 -0.087 0.000 1.077 47 R CA -0.308 55.657 56.100 -0.225 0.000 1.065 47 R CB 1.055 31.070 30.300 -0.474 0.000 1.003 47 R HN 0.569 nan 8.270 nan 0.000 0.470 48 E N 1.786 121.958 120.200 -0.046 0.000 2.097 48 E HA -0.255 4.095 4.350 -0.001 0.000 0.196 48 E C 0.599 177.174 176.600 -0.041 0.000 1.000 48 E CA 2.008 58.393 56.400 -0.025 0.000 0.804 48 E CB 0.135 29.828 29.700 -0.012 0.000 0.740 48 E HN 0.654 nan 8.360 nan 0.000 0.454 49 D N -0.579 119.781 120.400 -0.067 0.000 2.349 49 D HA -0.095 4.544 4.640 -0.001 0.000 0.224 49 D C 0.084 176.345 176.300 -0.065 0.000 1.029 49 D CA 0.065 54.028 54.000 -0.062 0.000 0.879 49 D CB -0.063 40.694 40.800 -0.072 0.000 0.906 49 D HN -0.031 nan 8.370 nan 0.000 0.528 50 R N -0.147 120.311 120.500 -0.071 0.000 3.516 50 R HA -0.246 4.094 4.340 -0.001 0.000 0.271 50 R C 1.344 177.609 176.300 -0.058 0.000 1.098 50 R CA 0.803 56.872 56.100 -0.051 0.000 0.732 50 R CB -2.735 27.551 30.300 -0.025 0.000 1.152 50 R HN 0.549 nan 8.270 nan 0.000 0.455 51 R N 0.896 121.330 120.500 -0.111 0.000 2.109 51 R HA -0.218 4.122 4.340 -0.001 0.000 0.227 51 R C 1.547 177.827 176.300 -0.034 0.000 1.132 51 R CA 2.479 58.516 56.100 -0.105 0.000 0.907 51 R CB -0.253 29.933 30.300 -0.189 0.000 0.825 51 R HN 0.628 nan 8.270 nan 0.000 0.432 52 H N 0.329 119.362 119.070 -0.061 0.000 2.298 52 H HA 0.245 4.801 4.556 -0.001 0.000 0.318 52 H C 1.028 176.342 175.328 -0.025 0.000 1.064 52 H CA 0.170 56.198 56.048 -0.034 0.000 1.415 52 H CB -0.878 28.880 29.762 -0.006 0.000 1.453 52 H HN 0.080 nan 8.280 nan 0.000 0.546 53 I N 2.633 123.351 120.570 0.247 0.000 2.638 53 I HA 0.155 4.325 4.170 -0.001 0.000 0.286 53 I C 0.824 176.982 176.117 0.067 0.000 1.088 53 I CA 0.219 61.589 61.300 0.117 0.000 1.397 53 I CB 1.064 39.137 38.000 0.121 0.000 1.414 53 I HN 0.673 nan 8.210 nan 0.000 0.566 54 T N 0.529 115.106 114.554 0.039 0.000 2.927 54 T HA 0.309 4.659 4.350 -0.001 0.000 0.286 54 T C 0.774 175.487 174.700 0.021 0.000 1.040 54 T CA -0.740 61.374 62.100 0.023 0.000 1.010 54 T CB 1.945 70.820 68.868 0.013 0.000 1.177 54 T HN 0.499 nan 8.240 nan 0.000 0.546 55 D N 0.528 120.937 120.400 0.015 0.000 2.123 55 D HA -0.145 4.495 4.640 -0.001 0.000 0.196 55 D C 2.186 178.493 176.300 0.013 0.000 0.992 55 D CA 1.587 55.595 54.000 0.014 0.000 0.833 55 D CB -0.061 40.745 40.800 0.010 0.000 0.954 55 D HN 0.647 nan 8.370 nan 0.000 0.455 56 R N 1.688 122.195 120.500 0.011 0.000 2.081 56 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 56 R C 1.513 177.820 176.300 0.012 0.000 1.131 56 R CA 1.434 57.540 56.100 0.011 0.000 0.960 56 R CB -0.883 29.424 30.300 0.012 0.000 0.856 56 R HN -0.022 nan 8.270 nan 0.000 0.436 57 D N 0.554 120.961 120.400 0.013 0.000 2.103 57 D HA -0.145 4.494 4.640 -0.001 0.000 0.190 57 D C 2.038 178.341 176.300 0.005 0.000 0.997 57 D CA 1.992 55.998 54.000 0.010 0.000 0.833 57 D CB -0.380 40.428 40.800 0.014 0.000 0.961 57 D HN 0.128 nan 8.370 nan 0.000 0.447 58 V N 0.773 120.693 119.914 0.011 0.000 2.287 58 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 58 V C 2.587 178.683 176.094 0.004 0.000 1.053 58 V CA 1.962 64.268 62.300 0.009 0.000 1.027 58 V CB -0.481 31.353 31.823 0.019 0.000 0.646 58 V HN 0.156 nan 8.190 nan 0.000 0.447 59 R N -0.110 120.394 120.500 0.006 0.000 2.083 59 R HA -0.147 4.193 4.340 -0.001 0.000 0.237 59 R C 2.250 178.552 176.300 0.003 0.000 1.137 59 R CA 1.999 58.102 56.100 0.005 0.000 0.951 59 R CB -0.320 29.985 30.300 0.008 0.000 0.851 59 R HN 0.480 nan 8.270 nan 0.000 0.434 60 I N 0.467 121.040 120.570 0.004 0.000 2.233 60 I HA -0.250 3.920 4.170 -0.001 0.000 0.243 60 I C 2.087 178.195 176.117 -0.015 0.000 1.093 60 I CA 0.478 61.782 61.300 0.006 0.000 1.380 60 I CB -0.228 37.782 38.000 0.016 0.000 1.067 60 I HN 0.204 nan 8.210 nan 0.000 0.413 61 L N 0.904 122.109 121.223 -0.029 0.000 2.043 61 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 61 L C 2.573 179.406 176.870 -0.060 0.000 1.075 61 L CA 1.801 56.602 54.840 -0.064 0.000 0.752 61 L CB -0.971 41.058 42.059 -0.050 0.000 0.891 61 L HN 0.154 nan 8.230 nan 0.000 0.432 62 R N -0.604 119.879 120.500 -0.030 0.000 2.193 62 R HA -0.141 4.198 4.340 -0.001 0.000 0.229 62 R C 2.046 178.334 176.300 -0.019 0.000 1.110 62 R CA 1.390 57.478 56.100 -0.020 0.000 0.988 62 R CB -0.095 30.201 30.300 -0.007 0.000 0.871 62 R HN 0.563 nan 8.270 nan 0.000 0.458 63 Q N -1.970 117.820 119.800 -0.017 0.000 2.396 63 Q HA 0.067 4.406 4.340 -0.001 0.000 0.209 63 Q C 1.187 177.184 176.000 -0.005 0.000 0.906 63 Q CA 1.229 57.031 55.803 -0.002 0.000 0.927 63 Q CB 0.927 29.673 28.738 0.013 0.000 1.069 63 Q HN 0.482 nan 8.270 nan 0.000 0.523 64 T N -2.125 112.399 114.554 -0.051 0.000 3.023 64 T HA 0.227 4.576 4.350 -0.001 0.000 0.249 64 T C 0.793 175.333 174.700 -0.266 0.000 1.050 64 T CA -0.324 61.711 62.100 -0.109 0.000 1.088 64 T CB 0.006 68.770 68.868 -0.172 0.000 0.946 64 T HN -0.011 nan 8.240 nan 0.000 0.480 65 L N 2.590 123.680 121.223 -0.222 0.000 2.540 65 L HA 0.127 4.467 4.340 -0.001 0.000 0.276 65 L C 1.428 178.231 176.870 -0.111 0.000 1.212 65 L CA 0.237 54.954 54.840 -0.204 0.000 0.893 65 L CB 0.427 42.414 42.059 -0.119 0.000 1.138 65 L HN 0.211 nan 8.230 nan 0.000 0.491 66 D N -0.010 120.336 120.400 -0.090 0.000 2.301 66 D HA -0.066 4.573 4.640 -0.001 0.000 0.206 66 D C 1.395 177.684 176.300 -0.018 0.000 0.979 66 D CA 0.966 54.957 54.000 -0.014 0.000 0.874 66 D CB 0.493 41.316 40.800 0.039 0.000 0.968 66 D HN 0.742 nan 8.370 nan 0.000 0.510 67 T N -2.132 112.401 114.554 -0.034 0.000 2.813 67 T HA 0.446 4.796 4.350 -0.001 0.000 0.188 67 T C 0.071 174.747 174.700 -0.039 0.000 0.698 67 T CA -0.442 61.638 62.100 -0.033 0.000 2.089 67 T CB 0.262 69.113 68.868 -0.028 0.000 2.834 67 T HN 0.030 nan 8.240 nan 0.000 0.370 68 R N -0.399 120.085 120.500 -0.025 0.000 2.774 68 R HA 0.686 5.026 4.340 -0.001 0.000 0.272 68 R C -0.909 175.429 176.300 0.063 0.000 1.000 68 R CA -0.938 55.165 56.100 0.005 0.000 0.906 68 R CB 0.799 31.064 30.300 -0.058 0.000 1.227 68 R HN 0.705 nan 8.270 nan 0.000 0.468 69 M N 1.773 121.424 119.600 0.085 0.000 2.277 69 M HA 0.410 4.890 4.480 -0.001 0.000 0.350 69 M C -0.900 175.503 176.300 0.172 0.000 1.180 69 M CA -0.399 54.953 55.300 0.086 0.000 1.103 69 M CB 1.267 33.892 32.600 0.042 0.000 1.577 69 M HN 0.778 nan 8.290 nan 0.000 0.459 70 N N 5.348 124.123 118.700 0.124 0.000 2.569 70 N HA 0.296 5.036 4.740 -0.001 0.000 0.254 70 N C -1.908 173.632 175.510 0.051 0.000 1.004 70 N CA -0.398 52.729 53.050 0.129 0.000 0.904 70 N CB 0.903 39.398 38.487 0.014 0.000 1.165 70 N HN 0.828 nan 8.380 nan 0.000 0.513 71 L N 2.475 123.732 121.223 0.057 0.000 2.325 71 L HA 0.313 4.652 4.340 -0.001 0.000 0.284 71 L C 0.077 176.944 176.870 -0.005 0.000 1.089 71 L CA -0.223 54.635 54.840 0.030 0.000 0.836 71 L CB 0.357 42.436 42.059 0.034 0.000 1.184 71 L HN 0.537 nan 8.230 nan 0.000 0.444 72 E N 6.464 126.641 120.200 -0.038 0.000 2.283 72 E HA 0.512 4.861 4.350 -0.001 0.000 0.278 72 E C -0.561 175.943 176.600 -0.159 0.000 1.027 72 E CA -0.267 56.028 56.400 -0.174 0.000 0.843 72 E CB 1.495 31.005 29.700 -0.317 0.000 1.062 72 E HN 0.557 nan 8.360 nan 0.000 0.401 73 M N -0.224 119.257 119.600 -0.198 0.000 2.790 73 M HA 0.627 5.106 4.480 -0.001 0.000 0.272 73 M C -1.573 174.696 176.300 -0.053 0.000 1.168 73 M CA -1.038 54.230 55.300 -0.052 0.000 0.829 73 M CB 1.309 33.923 32.600 0.023 0.000 1.675 73 M HN 0.364 nan 8.290 nan 0.000 0.505 74 A N 1.036 123.874 122.820 0.030 0.000 2.271 74 A HA 0.740 5.060 4.320 -0.001 0.000 0.288 74 A C -0.349 177.248 177.584 0.022 0.000 1.094 74 A CA -0.751 51.302 52.037 0.026 0.000 0.828 74 A CB 0.885 19.918 19.000 0.054 0.000 1.091 74 A HN 0.707 nan 8.150 nan 0.000 0.493 75 V N 2.247 122.174 119.914 0.021 0.000 2.339 75 V HA 0.488 4.608 4.120 -0.001 0.000 0.261 75 V C 0.452 176.557 176.094 0.019 0.000 1.058 75 V CA 0.594 62.906 62.300 0.020 0.000 0.897 75 V CB -0.293 31.543 31.823 0.021 0.000 1.052 75 V HN 1.110 nan 8.190 nan 0.000 0.480 76 T N 0.174 114.739 114.554 0.018 0.000 2.894 76 T HA 0.380 4.729 4.350 -0.001 0.000 0.309 76 T C 0.573 175.280 174.700 0.013 0.000 1.208 76 T CA -0.712 61.397 62.100 0.015 0.000 1.016 76 T CB 2.158 71.035 68.868 0.016 0.000 1.192 76 T HN 0.278 nan 8.240 nan 0.000 0.491 77 E N 0.926 121.132 120.200 0.010 0.000 2.130 77 E HA -0.193 4.156 4.350 -0.001 0.000 0.196 77 E C 1.606 178.211 176.600 0.008 0.000 0.998 77 E CA 1.676 58.081 56.400 0.008 0.000 0.806 77 E CB -0.064 29.640 29.700 0.006 0.000 0.738 77 E HN 0.910 nan 8.360 nan 0.000 0.459 78 E N -0.008 120.198 120.200 0.009 0.000 2.005 78 E HA -0.208 4.142 4.350 -0.001 0.000 0.198 78 E C 2.005 178.613 176.600 0.012 0.000 1.010 78 E CA 1.358 57.764 56.400 0.010 0.000 0.825 78 E CB 0.005 29.712 29.700 0.010 0.000 0.769 78 E HN 0.047 nan 8.360 nan 0.000 0.456 79 M N 0.530 120.141 119.600 0.017 0.000 2.089 79 M HA -0.214 4.265 4.480 -0.001 0.000 0.257 79 M C 2.526 178.835 176.300 0.015 0.000 1.071 79 M CA 1.401 56.714 55.300 0.021 0.000 1.096 79 M CB -1.283 31.334 32.600 0.028 0.000 1.330 79 M HN 0.262 nan 8.290 nan 0.000 0.403 80 L N -0.369 120.862 121.223 0.012 0.000 1.989 80 L HA -0.231 4.108 4.340 -0.001 0.000 0.211 80 L C 2.742 179.616 176.870 0.005 0.000 1.071 80 L CA 1.519 56.364 54.840 0.008 0.000 0.749 80 L CB -0.966 41.098 42.059 0.007 0.000 0.890 80 L HN 0.323 nan 8.230 nan 0.000 0.431 81 A N 0.224 123.048 122.820 0.005 0.000 1.892 81 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 81 A C 2.207 179.793 177.584 0.004 0.000 1.188 81 A CA 1.948 53.987 52.037 0.003 0.000 0.631 81 A CB -0.834 18.168 19.000 0.004 0.000 0.822 81 A HN 0.378 nan 8.150 nan 0.000 0.447 82 I N -0.347 120.227 120.570 0.007 0.000 2.118 82 I HA -0.348 3.822 4.170 -0.001 0.000 0.241 82 I C 3.044 179.165 176.117 0.006 0.000 1.070 82 I CA 1.272 62.578 61.300 0.008 0.000 1.327 82 I CB -0.512 37.497 38.000 0.014 0.000 1.034 82 I HN 0.394 nan 8.210 nan 0.000 0.405 83 A N 0.511 123.335 122.820 0.007 0.000 1.873 83 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 83 A C 2.402 179.982 177.584 -0.006 0.000 1.193 83 A CA 2.300 54.338 52.037 0.002 0.000 0.629 83 A CB -1.216 17.786 19.000 0.003 0.000 0.826 83 A HN 0.264 nan 8.150 nan 0.000 0.447 84 V N 0.274 120.183 119.914 -0.007 0.000 2.469 84 V HA -0.252 3.868 4.120 -0.001 0.000 0.251 84 V C 2.610 178.697 176.094 -0.011 0.000 1.064 84 V CA 2.502 64.794 62.300 -0.012 0.000 1.066 84 V CB -0.779 31.038 31.823 -0.009 0.000 0.667 84 V HN 0.770 nan 8.190 nan 0.000 0.461 85 E N 0.590 120.786 120.200 -0.006 0.000 2.046 85 E HA -0.152 4.197 4.350 -0.001 0.000 0.190 85 E C 2.167 178.764 176.600 -0.005 0.000 0.982 85 E CA 2.028 58.425 56.400 -0.005 0.000 0.800 85 E CB -0.539 29.160 29.700 -0.001 0.000 0.756 85 E HN 0.519 nan 8.360 nan 0.000 0.449 86 T N 0.168 114.719 114.554 -0.004 0.000 2.951 86 T HA -0.012 4.338 4.350 -0.001 0.000 0.268 86 T C 0.288 174.982 174.700 -0.010 0.000 1.073 86 T CA 0.865 62.963 62.100 -0.003 0.000 1.134 86 T CB -0.194 68.675 68.868 0.002 0.000 0.884 86 T HN 0.136 nan 8.240 nan 0.000 0.479 87 K N 1.004 121.392 120.400 -0.019 0.000 3.257 87 K HA -0.113 4.207 4.320 -0.001 0.000 0.270 87 K C -2.729 173.848 176.600 -0.037 0.000 0.984 87 K CA 0.212 56.478 56.287 -0.036 0.000 0.739 87 K CB -0.995 31.485 32.500 -0.034 0.000 1.351 87 K HN 0.371 nan 8.250 nan 0.000 0.463 88 P HA -0.013 nan 4.420 nan 0.000 0.275 88 P C 0.397 177.667 177.300 -0.050 0.000 1.228 88 P CA -0.067 63.030 63.100 -0.004 0.000 0.786 88 P CB 1.083 32.796 31.700 0.020 0.000 0.927 89 H N 2.063 121.061 119.070 -0.122 0.000 2.352 89 H HA -0.031 4.525 4.556 -0.001 0.000 0.299 89 H C -0.030 174.993 175.328 -0.509 0.000 1.097 89 H CA 1.771 57.626 56.048 -0.322 0.000 1.311 89 H CB -0.155 29.380 29.762 -0.379 0.000 1.377 89 H HN 0.321 nan 8.280 nan 0.000 0.504 90 F N -1.686 118.271 119.950 0.012 0.000 2.593 90 F HA 0.453 4.980 4.527 -0.001 0.000 0.320 90 F C -0.686 175.078 175.800 -0.061 0.000 1.060 90 F CA -0.974 56.989 58.000 -0.062 0.000 0.940 90 F CB 1.726 40.683 39.000 -0.073 0.000 1.268 90 F HN -0.122 nan 8.300 nan 0.000 0.475 91 C N 1.705 121.099 119.300 0.156 0.000 2.516 91 C HA 0.478 4.937 4.460 -0.001 0.000 0.338 91 C C -0.858 174.161 174.990 0.048 0.000 1.132 91 C CA -1.166 57.892 59.018 0.066 0.000 1.310 91 C CB 0.597 28.357 27.740 0.034 0.000 1.898 91 C HN 0.921 nan 8.230 nan 0.000 0.452 92 C N 7.181 126.484 119.300 0.005 0.000 2.264 92 C HA 0.567 5.027 4.460 -0.001 0.000 0.322 92 C C -0.085 174.886 174.990 -0.032 0.000 1.210 92 C CA -0.566 58.448 59.018 -0.006 0.000 1.539 92 C CB -1.330 26.385 27.740 -0.042 0.000 2.167 92 C HN 0.852 nan 8.230 nan 0.000 0.463 93 L N 7.250 128.480 121.223 0.013 0.000 2.418 93 L HA 0.421 4.761 4.340 -0.001 0.000 0.274 93 L C 0.488 177.365 176.870 0.011 0.000 1.135 93 L CA 0.127 54.969 54.840 0.004 0.000 0.870 93 L CB 0.263 42.342 42.059 0.033 0.000 1.154 93 L HN 0.642 nan 8.230 nan 0.000 0.462 94 V N 2.296 122.170 119.914 -0.066 0.000 2.960 94 V HA 0.726 4.846 4.120 -0.001 0.000 0.315 94 V C -2.530 173.552 176.094 -0.019 0.000 1.087 94 V CA -2.237 60.016 62.300 -0.079 0.000 0.982 94 V CB 1.884 33.495 31.823 -0.353 0.000 1.039 94 V HN 0.525 nan 8.190 nan 0.000 0.437 95 P HA 0.541 nan 4.420 nan 0.000 0.284 95 P C -0.829 176.497 177.300 0.042 0.000 1.253 95 P CA -0.011 63.119 63.100 0.050 0.000 0.800 95 P CB 1.768 33.519 31.700 0.085 0.000 0.961 105 G N 1.158 110.034 108.800 0.127 0.000 2.211 105 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.201 105 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.201 105 G C 0.490 175.568 174.900 0.296 0.000 0.997 105 G CA -0.184 45.060 45.100 0.239 0.000 0.652 105 G HN 0.404 nan 8.290 nan 0.000 0.500 106 G N -0.253 108.651 108.800 0.173 0.000 2.572 106 G HA2 0.615 4.574 3.960 -0.001 0.000 0.261 106 G HA3 0.615 4.574 3.960 -0.001 0.000 0.261 106 G C 0.132 175.085 174.900 0.089 0.000 1.197 106 G CA -0.167 44.948 45.100 0.024 0.000 0.870 106 G HN 0.931 nan 8.290 nan 0.000 0.548 107 L N 0.312 121.598 121.223 0.104 0.000 2.453 107 L HA 0.214 4.554 4.340 -0.001 0.000 0.272 107 L C 0.112 177.009 176.870 0.045 0.000 1.182 107 L CA -0.347 54.550 54.840 0.096 0.000 0.858 107 L CB 1.099 43.224 42.059 0.110 0.000 1.120 107 L HN 0.437 nan 8.230 nan 0.000 0.474 108 D N 3.761 124.186 120.400 0.041 0.000 2.494 108 D HA 0.119 4.759 4.640 -0.001 0.000 0.217 108 D C 0.797 177.112 176.300 0.024 0.000 1.153 108 D CA -0.075 53.940 54.000 0.026 0.000 0.954 108 D CB 0.605 41.420 40.800 0.024 0.000 1.034 108 D HN 0.389 nan 8.370 nan 0.000 0.518 109 V N 3.452 123.379 119.914 0.022 0.000 2.488 109 V HA -0.092 4.028 4.120 -0.001 0.000 0.246 109 V C 2.451 178.557 176.094 0.019 0.000 1.046 109 V CA 1.553 63.867 62.300 0.024 0.000 1.053 109 V CB -0.578 31.261 31.823 0.027 0.000 0.679 109 V HN 0.591 nan 8.190 nan 0.000 0.458 110 A N 1.082 123.912 122.820 0.016 0.000 1.851 110 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 110 A C 2.357 179.948 177.584 0.012 0.000 1.195 110 A CA 2.076 54.121 52.037 0.013 0.000 0.622 110 A CB -1.389 17.616 19.000 0.009 0.000 0.831 110 A HN 0.544 nan 8.150 nan 0.000 0.444 111 G N -1.557 107.250 108.800 0.012 0.000 2.586 111 G HA2 0.018 3.977 3.960 -0.001 0.000 0.215 111 G HA3 0.018 3.977 3.960 -0.001 0.000 0.215 111 G C 0.999 175.906 174.900 0.013 0.000 1.128 111 G CA 0.911 46.018 45.100 0.011 0.000 0.774 111 G HN 0.688 nan 8.290 nan 0.000 0.543 112 Q N -1.034 118.775 119.800 0.015 0.000 2.063 112 Q HA 0.246 4.585 4.340 -0.001 0.000 0.245 112 Q C 1.543 177.552 176.000 0.016 0.000 0.828 112 Q CA -0.564 55.249 55.803 0.015 0.000 1.089 112 Q CB 0.518 29.267 28.738 0.018 0.000 1.232 112 Q HN 0.281 nan 8.270 nan 0.000 0.445 113 R N 0.986 121.495 120.500 0.015 0.000 2.196 113 R HA -0.267 4.073 4.340 -0.001 0.000 0.259 113 R C 0.702 177.010 176.300 0.014 0.000 1.154 113 R CA 2.386 58.495 56.100 0.015 0.000 0.976 113 R CB -0.162 30.146 30.300 0.013 0.000 0.888 113 R HN 0.346 nan 8.270 nan 0.000 0.453 114 D N -0.279 120.128 120.400 0.012 0.000 2.078 114 D HA -0.145 4.495 4.640 -0.001 0.000 0.193 114 D C 1.809 178.116 176.300 0.011 0.000 0.990 114 D CA 1.260 55.266 54.000 0.010 0.000 0.827 114 D CB -0.094 40.712 40.800 0.009 0.000 0.975 114 D HN 0.150 nan 8.370 nan 0.000 0.451 115 K N 0.077 120.484 120.400 0.012 0.000 2.034 115 K HA -0.219 4.100 4.320 -0.001 0.000 0.214 115 K C 1.968 178.578 176.600 0.016 0.000 1.051 115 K CA 1.496 57.791 56.287 0.013 0.000 0.931 115 K CB -0.028 32.481 32.500 0.015 0.000 0.715 115 K HN 0.018 nan 8.250 nan 0.000 0.446 116 M N 0.636 120.247 119.600 0.019 0.000 2.108 116 M HA -0.161 4.319 4.480 -0.001 0.000 0.261 116 M C 2.197 178.509 176.300 0.020 0.000 1.066 116 M CA 1.511 56.824 55.300 0.022 0.000 1.107 116 M CB -1.265 31.351 32.600 0.026 0.000 1.356 116 M HN 0.255 nan 8.290 nan 0.000 0.406 117 R N 0.579 121.089 120.500 0.017 0.000 2.105 117 R HA -0.194 4.146 4.340 -0.001 0.000 0.239 117 R C 1.402 177.709 176.300 0.012 0.000 1.135 117 R CA 2.150 58.258 56.100 0.014 0.000 0.967 117 R CB -0.142 30.165 30.300 0.011 0.000 0.861 117 R HN 0.369 nan 8.270 nan 0.000 0.442 118 D N -0.133 120.274 120.400 0.011 0.000 2.123 118 D HA -0.048 4.591 4.640 -0.001 0.000 0.200 118 D C 1.791 178.097 176.300 0.009 0.000 0.976 118 D CA 1.337 55.342 54.000 0.009 0.000 0.831 118 D CB -0.068 40.736 40.800 0.008 0.000 0.974 118 D HN 0.343 nan 8.370 nan 0.000 0.469 119 A N 0.373 123.200 122.820 0.012 0.000 1.851 119 A HA -0.231 4.089 4.320 -0.001 0.000 0.216 119 A C 2.352 179.945 177.584 0.014 0.000 1.195 119 A CA 1.457 53.502 52.037 0.013 0.000 0.622 119 A CB -1.177 17.834 19.000 0.018 0.000 0.831 119 A HN 0.392 nan 8.150 nan 0.000 0.444 120 C N -0.541 118.770 119.300 0.019 0.000 2.388 120 C HA -0.138 4.321 4.460 -0.001 0.000 0.277 120 C C 2.760 177.757 174.990 0.013 0.000 1.210 120 C CA 1.722 60.753 59.018 0.022 0.000 1.743 120 C CB -0.990 26.767 27.740 0.028 0.000 2.047 120 C HN 0.758 nan 8.230 nan 0.000 0.458 121 K N 1.512 121.918 120.400 0.009 0.000 2.044 121 K HA -0.208 4.111 4.320 -0.001 0.000 0.210 121 K C 2.093 178.692 176.600 -0.001 0.000 1.049 121 K CA 1.976 58.265 56.287 0.003 0.000 0.927 121 K CB -0.526 31.976 32.500 0.003 0.000 0.713 121 K HN 0.396 nan 8.250 nan 0.000 0.443 122 R N 0.333 120.833 120.500 0.001 0.000 2.082 122 R HA -0.020 4.320 4.340 -0.001 0.000 0.234 122 R C 2.286 178.581 176.300 -0.007 0.000 1.136 122 R CA 2.041 58.139 56.100 -0.002 0.000 0.935 122 R CB -0.744 29.557 30.300 0.001 0.000 0.842 122 R HN 0.331 nan 8.270 nan 0.000 0.430 123 L N 0.022 121.242 121.223 -0.005 0.000 2.083 123 L HA -0.063 4.276 4.340 -0.001 0.000 0.209 123 L C 2.563 179.418 176.870 -0.025 0.000 1.083 123 L CA 1.246 56.078 54.840 -0.013 0.000 0.752 123 L CB -0.612 41.444 42.059 -0.005 0.000 0.899 123 L HN 0.381 nan 8.230 nan 0.000 0.433 124 A N -0.152 122.658 122.820 -0.017 0.000 2.019 124 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 124 A C 1.823 179.389 177.584 -0.030 0.000 1.164 124 A CA 1.835 53.858 52.037 -0.024 0.000 0.644 124 A CB -0.397 18.598 19.000 -0.009 0.000 0.805 124 A HN 0.376 nan 8.150 nan 0.000 0.449 125 D N 0.021 120.407 120.400 -0.023 0.000 2.234 125 D HA 0.075 4.714 4.640 -0.001 0.000 0.205 125 D C 1.872 178.154 176.300 -0.030 0.000 0.962 125 D CA 1.183 55.169 54.000 -0.023 0.000 0.855 125 D CB -0.273 40.517 40.800 -0.016 0.000 0.951 125 D HN 0.448 nan 8.370 nan 0.000 0.500 126 A N 0.018 122.817 122.820 -0.035 0.000 2.208 126 A HA 0.391 4.710 4.320 -0.001 0.000 0.209 126 A C 1.714 179.261 177.584 -0.062 0.000 1.161 126 A CA 0.998 53.011 52.037 -0.040 0.000 0.782 126 A CB -0.232 18.747 19.000 -0.036 0.000 0.816 126 A HN 0.238 nan 8.150 nan 0.000 0.477 127 G N -0.826 107.930 108.800 -0.073 0.000 2.142 127 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.225 127 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.225 127 G C -0.067 174.725 174.900 -0.179 0.000 1.015 127 G CA 0.152 45.186 45.100 -0.110 0.000 0.716 127 G HN 0.474 nan 8.290 nan 0.000 0.508 128 I N 1.142 121.622 120.570 -0.150 0.000 2.312 128 I HA 0.234 4.404 4.170 -0.001 0.000 0.290 128 I C 0.788 176.808 176.117 -0.160 0.000 1.008 128 I CA -0.614 60.572 61.300 -0.191 0.000 1.226 128 I CB 1.221 39.158 38.000 -0.104 0.000 1.371 128 I HN 0.111 nan 8.210 nan 0.000 0.468 129 Q N 4.868 124.509 119.800 -0.265 0.000 2.289 129 Q HA 0.251 4.590 4.340 -0.001 0.000 0.273 129 Q C -0.659 175.386 176.000 0.076 0.000 1.029 129 Q CA -0.102 55.656 55.803 -0.075 0.000 0.896 129 Q CB 1.590 30.260 28.738 -0.115 0.000 1.182 129 Q HN 0.442 nan 8.270 nan 0.000 0.385 130 V N 1.973 121.962 119.914 0.126 0.000 2.532 130 V HA 0.436 4.555 4.120 -0.001 0.000 0.295 130 V C -0.081 176.127 176.094 0.190 0.000 1.041 130 V CA -0.477 61.900 62.300 0.127 0.000 0.926 130 V CB 1.839 33.712 31.823 0.083 0.000 0.992 130 V HN 0.755 nan 8.190 nan 0.000 0.457 131 S N 4.421 120.205 115.700 0.141 0.000 2.538 131 S HA 0.693 5.162 4.470 -0.001 0.000 0.288 131 S C -1.153 173.523 174.600 0.126 0.000 1.108 131 S CA -0.674 57.627 58.200 0.168 0.000 0.971 131 S CB 1.002 64.257 63.200 0.090 0.000 1.041 131 S HN 0.565 nan 8.310 nan 0.000 0.483 132 L N 4.808 126.111 121.223 0.132 0.000 2.265 132 L HA 0.488 4.827 4.340 -0.001 0.000 0.289 132 L C -0.392 176.557 176.870 0.131 0.000 1.033 132 L CA -0.716 54.192 54.840 0.113 0.000 0.814 132 L CB 0.870 42.977 42.059 0.080 0.000 1.203 132 L HN 0.734 nan 8.230 nan 0.000 0.423 133 F N 6.624 126.566 119.950 -0.012 0.000 2.490 133 F HA 0.382 4.909 4.527 -0.001 0.000 0.357 133 F C 0.250 176.042 175.800 -0.014 0.000 1.166 133 F CA -0.417 57.562 58.000 -0.034 0.000 1.116 133 F CB 0.136 39.078 39.000 -0.098 0.000 1.171 133 F HN 0.331 nan 8.300 nan 0.000 0.576 134 I N 1.899 122.238 120.570 -0.385 0.000 3.145 134 I HA 0.553 4.723 4.170 -0.001 0.000 0.313 134 I C -0.904 175.016 176.117 -0.330 0.000 1.122 134 I CA -1.242 59.883 61.300 -0.292 0.000 0.987 134 I CB 1.763 39.700 38.000 -0.105 0.000 1.236 134 I HN 0.182 nan 8.210 nan 0.000 0.453 135 D N 1.934 122.222 120.400 -0.186 0.000 2.354 135 D HA 0.283 4.922 4.640 -0.001 0.000 0.247 135 D C 0.181 176.420 176.300 -0.101 0.000 1.138 135 D CA -0.214 53.706 54.000 -0.133 0.000 0.958 135 D CB 1.627 42.373 40.800 -0.090 0.000 1.144 135 D HN 0.738 nan 8.370 nan 0.000 0.458 136 A N 1.278 124.047 122.820 -0.086 0.000 3.046 136 A HA 0.113 4.432 4.320 -0.001 0.000 0.259 136 A C -0.038 177.495 177.584 -0.084 0.000 1.843 136 A CA -0.009 51.986 52.037 -0.071 0.000 1.451 136 A CB -0.837 18.127 19.000 -0.060 0.000 1.025 136 A HN 0.424 nan 8.150 nan 0.000 0.625 137 D N -0.539 119.808 120.400 -0.087 0.000 2.629 137 D HA 0.296 4.935 4.640 -0.001 0.000 0.250 137 D C 0.847 177.071 176.300 -0.127 0.000 1.126 137 D CA -0.493 53.445 54.000 -0.104 0.000 0.852 137 D CB 1.037 41.791 40.800 -0.076 0.000 1.335 137 D HN 0.283 nan 8.370 nan 0.000 0.518 138 E N 2.047 122.113 120.200 -0.222 0.000 2.118 138 E HA -0.249 4.101 4.350 -0.001 0.000 0.195 138 E C 1.226 177.754 176.600 -0.120 0.000 0.992 138 E CA 0.891 57.094 56.400 -0.329 0.000 0.804 138 E CB 0.231 29.591 29.700 -0.565 0.000 0.741 138 E HN 0.702 nan 8.360 nan 0.000 0.458 139 E N 0.621 120.772 120.200 -0.082 0.000 2.058 139 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 139 E C 2.103 178.705 176.600 0.005 0.000 0.997 139 E CA 1.060 57.445 56.400 -0.024 0.000 0.801 139 E CB 0.168 29.851 29.700 -0.028 0.000 0.746 139 E HN 0.169 nan 8.360 nan 0.000 0.450 140 Q N 0.177 119.972 119.800 -0.008 0.000 2.119 140 Q HA -0.116 4.224 4.340 -0.001 0.000 0.201 140 Q C 2.389 178.410 176.000 0.034 0.000 0.972 140 Q CA 1.001 56.808 55.803 0.006 0.000 0.847 140 Q CB -0.149 28.580 28.738 -0.014 0.000 0.903 140 Q HN 0.492 nan 8.270 nan 0.000 0.433 141 I N 0.711 121.317 120.570 0.060 0.000 2.163 141 I HA -0.278 3.892 4.170 -0.001 0.000 0.240 141 I C 2.308 178.517 176.117 0.153 0.000 1.081 141 I CA 1.163 62.541 61.300 0.130 0.000 1.353 141 I CB -0.302 37.849 38.000 0.252 0.000 1.054 141 I HN 0.132 nan 8.210 nan 0.000 0.407 142 K N 1.103 121.625 120.400 0.204 0.000 2.063 142 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 142 K C 2.311 178.956 176.600 0.075 0.000 1.048 142 K CA 1.632 58.012 56.287 0.155 0.000 0.928 142 K CB -0.356 32.242 32.500 0.163 0.000 0.713 142 K HN 0.333 nan 8.250 nan 0.000 0.442 143 A N 1.648 124.504 122.820 0.061 0.000 1.873 143 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 143 A C 2.407 180.011 177.584 0.034 0.000 1.193 143 A CA 2.217 54.278 52.037 0.038 0.000 0.629 143 A CB -0.869 18.149 19.000 0.030 0.000 0.826 143 A HN 0.378 nan 8.150 nan 0.000 0.447 144 A N -0.586 122.258 122.820 0.039 0.000 1.972 144 A HA 0.206 4.526 4.320 -0.001 0.000 0.219 144 A C 2.457 180.056 177.584 0.026 0.000 1.169 144 A CA 2.011 54.069 52.037 0.036 0.000 0.635 144 A CB -0.873 18.152 19.000 0.041 0.000 0.810 144 A HN 1.044 nan 8.150 nan 0.000 0.446 145 A N -0.299 122.534 122.820 0.021 0.000 1.855 145 A HA -0.156 4.163 4.320 -0.001 0.000 0.215 145 A C 2.081 179.665 177.584 -0.000 0.000 1.191 145 A CA 1.638 53.673 52.037 -0.002 0.000 0.613 145 A CB -0.559 18.428 19.000 -0.021 0.000 0.829 145 A HN 0.568 nan 8.150 nan 0.000 0.442 146 E N 0.327 120.532 120.200 0.009 0.000 2.097 146 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 146 E C 1.857 178.462 176.600 0.008 0.000 1.000 146 E CA 1.875 58.279 56.400 0.007 0.000 0.804 146 E CB -0.218 29.490 29.700 0.014 0.000 0.740 146 E HN 0.297 nan 8.360 nan 0.000 0.454 147 V N 0.060 119.983 119.914 0.014 0.000 2.867 147 V HA -0.122 3.997 4.120 -0.001 0.000 0.260 147 V C 1.805 177.907 176.094 0.014 0.000 1.099 147 V CA 1.432 63.741 62.300 0.015 0.000 1.122 147 V CB -0.401 31.434 31.823 0.021 0.000 0.708 147 V HN 0.632 nan 8.190 nan 0.000 0.490 148 G N -0.657 108.150 108.800 0.011 0.000 2.159 148 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.227 148 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.227 148 G C 0.252 175.165 174.900 0.021 0.000 0.986 148 G CA 0.054 45.160 45.100 0.010 0.000 0.651 148 G HN 1.077 nan 8.290 nan 0.000 0.523 149 A N 1.126 123.966 122.820 0.033 0.000 2.492 149 A HA 0.625 4.944 4.320 -0.001 0.000 0.254 149 A C 0.123 177.743 177.584 0.061 0.000 1.091 149 A CA -0.110 51.964 52.037 0.061 0.000 0.768 149 A CB 0.534 19.578 19.000 0.074 0.000 1.028 149 A HN 0.187 nan 8.150 nan 0.000 0.498 150 P HA -0.007 nan 4.420 nan 0.000 0.222 150 P C -0.051 177.234 177.300 -0.025 0.000 1.153 150 P CA 1.059 64.194 63.100 0.059 0.000 0.798 150 P CB 0.145 31.936 31.700 0.153 0.000 0.796 151 F N 0.238 120.199 119.950 0.018 0.000 2.598 151 F HA 0.528 5.054 4.527 -0.001 0.000 0.327 151 F C 0.624 176.433 175.800 0.015 0.000 1.057 151 F CA -1.192 56.813 58.000 0.008 0.000 0.957 151 F CB 1.647 40.658 39.000 0.018 0.000 1.278 151 F HN -0.283 nan 8.300 nan 0.000 0.484 152 I N -1.209 119.493 120.570 0.221 0.000 2.894 152 I HA 0.635 4.805 4.170 -0.001 0.000 0.302 152 I C -1.551 174.655 176.117 0.148 0.000 1.188 152 I CA -0.808 60.575 61.300 0.138 0.000 1.014 152 I CB 2.450 40.489 38.000 0.065 0.000 1.242 152 I HN 0.594 nan 8.210 nan 0.000 0.430 153 E N 4.791 125.054 120.200 0.105 0.000 2.216 153 E HA 0.516 4.866 4.350 -0.001 0.000 0.260 153 E C -1.391 175.198 176.600 -0.020 0.000 0.880 153 E CA -0.753 55.712 56.400 0.109 0.000 0.765 153 E CB 1.776 31.604 29.700 0.213 0.000 1.174 153 E HN 0.671 nan 8.360 nan 0.000 0.417 154 I N 4.007 124.570 120.570 -0.011 0.000 2.496 154 I HA 0.058 4.228 4.170 -0.001 0.000 0.285 154 I C 0.601 176.686 176.117 -0.053 0.000 1.080 154 I CA -0.211 61.046 61.300 -0.071 0.000 1.404 154 I CB 0.499 38.484 38.000 -0.025 0.000 1.403 154 I HN 0.561 nan 8.210 nan 0.000 0.539 155 H N 5.415 124.277 119.070 -0.345 0.000 2.955 155 H HA 0.065 4.620 4.556 -0.001 0.000 0.290 155 H C 0.710 176.033 175.328 -0.007 0.000 1.047 155 H CA -0.430 55.465 56.048 -0.255 0.000 1.484 155 H CB 0.808 30.283 29.762 -0.478 0.000 1.501 155 H HN 0.734 nan 8.280 nan 0.000 0.521 156 T N 0.969 115.786 114.554 0.439 0.000 3.163 156 T HA 0.115 4.464 4.350 -0.001 0.000 0.252 156 T C 1.990 176.886 174.700 0.328 0.000 1.056 156 T CA 0.039 62.320 62.100 0.301 0.000 0.947 156 T CB 0.435 69.462 68.868 0.265 0.000 1.016 156 T HN 0.688 nan 8.240 nan 0.000 0.554 157 G N 1.330 110.302 108.800 0.288 0.000 2.491 157 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.218 157 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.218 157 G C 1.682 176.601 174.900 0.031 0.000 1.180 157 G CA 1.115 46.310 45.100 0.158 0.000 0.774 157 G HN 0.616 nan 8.290 nan 0.000 0.562 158 C N -0.630 118.617 119.300 -0.089 0.000 2.411 158 C HA -0.036 4.424 4.460 -0.001 0.000 0.279 158 C C 2.423 177.439 174.990 0.044 0.000 1.288 158 C CA 0.707 59.704 59.018 -0.034 0.000 1.764 158 C CB -1.211 26.490 27.740 -0.065 0.000 1.974 158 C HN 0.581 nan 8.230 nan 0.000 0.498 159 Y N 2.160 122.449 120.300 -0.018 0.000 2.163 159 Y HA -0.032 4.518 4.550 -0.001 0.000 0.288 159 Y C 2.448 178.366 175.900 0.030 0.000 1.136 159 Y CA 1.581 59.686 58.100 0.008 0.000 1.147 159 Y CB -0.541 37.931 38.460 0.019 0.000 0.987 159 Y HN 0.167 nan 8.280 nan 0.000 0.509 160 A N 0.237 123.034 122.820 -0.038 0.000 1.972 160 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 160 A C 1.558 179.077 177.584 -0.109 0.000 1.169 160 A CA 1.920 53.885 52.037 -0.121 0.000 0.635 160 A CB -0.664 18.393 19.000 0.095 0.000 0.810 160 A HN 0.612 nan 8.150 nan 0.000 0.446 161 D N 0.213 120.583 120.400 -0.049 0.000 2.340 161 D HA 0.217 4.856 4.640 -0.001 0.000 0.220 161 D C 0.898 177.162 176.300 -0.060 0.000 1.039 161 D CA 0.735 54.716 54.000 -0.033 0.000 0.866 161 D CB -0.408 40.392 40.800 0.001 0.000 0.913 161 D HN 0.397 nan 8.370 nan 0.000 0.523 162 A N 1.545 124.300 122.820 -0.108 0.000 2.522 162 A HA -0.167 4.153 4.320 -0.001 0.000 0.285 162 A C 1.451 178.990 177.584 -0.075 0.000 1.222 162 A CA 0.316 52.296 52.037 -0.095 0.000 0.931 162 A CB -0.294 18.616 19.000 -0.150 0.000 1.003 162 A HN 0.087 nan 8.150 nan 0.000 0.560 163 K N 1.086 121.460 120.400 -0.044 0.000 1.978 163 K HA -0.110 4.209 4.320 -0.001 0.000 0.214 163 K C 1.331 177.912 176.600 -0.031 0.000 1.049 163 K CA 1.850 58.117 56.287 -0.033 0.000 0.939 163 K CB -0.397 32.091 32.500 -0.020 0.000 0.721 163 K HN 0.860 nan 8.250 nan 0.000 0.441 164 T N -0.316 114.224 114.554 -0.024 0.000 2.847 164 T HA 0.094 4.443 4.350 -0.001 0.000 0.279 164 T C 0.524 175.214 174.700 -0.018 0.000 0.984 164 T CA -0.826 61.263 62.100 -0.018 0.000 0.988 164 T CB 0.977 69.840 68.868 -0.010 0.000 1.040 164 T HN 0.008 nan 8.240 nan 0.000 0.528 165 D N 0.159 120.553 120.400 -0.010 0.000 2.363 165 D HA 0.106 4.745 4.640 -0.001 0.000 0.220 165 D C 1.848 178.152 176.300 0.008 0.000 0.994 165 D CA 0.736 54.734 54.000 -0.003 0.000 0.890 165 D CB -0.161 40.641 40.800 0.003 0.000 0.906 165 D HN 0.676 nan 8.370 nan 0.000 0.530 166 A N 0.879 123.702 122.820 0.005 0.000 1.909 166 A HA -0.049 4.270 4.320 -0.001 0.000 0.209 166 A C 2.049 179.640 177.584 0.013 0.000 1.247 166 A CA 0.434 52.478 52.037 0.011 0.000 0.660 166 A CB -0.309 18.695 19.000 0.007 0.000 0.910 166 A HN 0.083 nan 8.150 nan 0.000 0.465 167 E N -0.181 120.022 120.200 0.004 0.000 2.219 167 E HA -0.315 4.035 4.350 -0.001 0.000 0.198 167 E C 2.067 178.676 176.600 0.014 0.000 0.998 167 E CA 1.653 58.056 56.400 0.004 0.000 0.818 167 E CB -0.070 29.627 29.700 -0.007 0.000 0.741 167 E HN 0.757 nan 8.360 nan 0.000 0.477 168 Q N -0.290 119.515 119.800 0.008 0.000 2.062 168 Q HA -0.086 4.254 4.340 -0.001 0.000 0.196 168 Q C 2.070 178.132 176.000 0.104 0.000 0.967 168 Q CA 1.210 57.025 55.803 0.020 0.000 0.832 168 Q CB -0.176 28.539 28.738 -0.038 0.000 0.899 168 Q HN 0.293 nan 8.270 nan 0.000 0.442 169 A N 0.237 123.103 122.820 0.076 0.000 2.070 169 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 169 A C 1.925 179.551 177.584 0.070 0.000 1.159 169 A CA 1.419 53.505 52.037 0.082 0.000 0.656 169 A CB -0.419 18.612 19.000 0.052 0.000 0.800 169 A HN 0.385 nan 8.150 nan 0.000 0.453 170 Q N -0.072 119.762 119.800 0.057 0.000 2.046 170 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 170 Q C 2.030 178.061 176.000 0.052 0.000 0.975 170 Q CA 1.630 57.457 55.803 0.040 0.000 0.836 170 Q CB -0.232 28.521 28.738 0.026 0.000 0.896 170 Q HN 0.656 nan 8.270 nan 0.000 0.428 171 E N 0.127 120.384 120.200 0.094 0.000 2.051 171 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 171 E C 2.053 178.713 176.600 0.101 0.000 0.991 171 E CA 0.496 56.971 56.400 0.126 0.000 0.799 171 E CB -0.441 29.398 29.700 0.232 0.000 0.748 171 E HN 0.325 nan 8.360 nan 0.000 0.449 172 L N 0.699 122.011 121.223 0.148 0.000 1.951 172 L HA -0.295 4.045 4.340 -0.001 0.000 0.222 172 L C 2.461 179.318 176.870 -0.022 0.000 1.078 172 L CA 1.928 56.769 54.840 0.002 0.000 0.778 172 L CB -0.637 41.465 42.059 0.071 0.000 0.893 172 L HN 0.107 nan 8.230 nan 0.000 0.436 173 A N -0.195 122.632 122.820 0.011 0.000 1.896 173 A HA -0.347 3.972 4.320 -0.001 0.000 0.220 173 A C 2.352 179.929 177.584 -0.012 0.000 1.206 173 A CA 2.458 54.495 52.037 -0.000 0.000 0.647 173 A CB -0.876 18.129 19.000 0.008 0.000 0.828 173 A HN 0.557 nan 8.150 nan 0.000 0.455 174 R N -0.444 120.050 120.500 -0.010 0.000 2.105 174 R HA -0.101 4.238 4.340 -0.001 0.000 0.239 174 R C 1.938 178.217 176.300 -0.035 0.000 1.135 174 R CA 1.810 57.896 56.100 -0.024 0.000 0.967 174 R CB -0.357 29.931 30.300 -0.019 0.000 0.861 174 R HN 0.624 nan 8.270 nan 0.000 0.442 175 I N 0.174 120.717 120.570 -0.044 0.000 2.333 175 I HA -0.135 4.034 4.170 -0.001 0.000 0.246 175 I C 2.530 178.620 176.117 -0.046 0.000 1.106 175 I CA 0.915 62.179 61.300 -0.060 0.000 1.411 175 I CB -0.364 37.566 38.000 -0.117 0.000 1.082 175 I HN 0.245 nan 8.210 nan 0.000 0.420 176 A N 1.394 124.187 122.820 -0.045 0.000 1.877 176 A HA -0.249 4.070 4.320 -0.001 0.000 0.216 176 A C 2.622 180.207 177.584 0.001 0.000 1.186 176 A CA 2.537 54.559 52.037 -0.026 0.000 0.620 176 A CB -0.903 18.082 19.000 -0.025 0.000 0.822 176 A HN 0.366 nan 8.150 nan 0.000 0.443 177 K N -0.520 119.881 120.400 0.002 0.000 2.097 177 K HA 0.209 4.528 4.320 -0.001 0.000 0.205 177 K C 2.357 178.989 176.600 0.054 0.000 1.050 177 K CA 1.868 58.169 56.287 0.023 0.000 0.938 177 K CB -1.377 31.123 32.500 -0.000 0.000 0.718 177 K HN 0.913 nan 8.250 nan 0.000 0.442 178 A N 0.960 123.792 122.820 0.020 0.000 1.933 178 A HA 0.273 4.592 4.320 -0.001 0.000 0.218 178 A C 2.762 180.409 177.584 0.104 0.000 1.175 178 A CA 1.959 54.023 52.037 0.044 0.000 0.628 178 A CB -0.703 18.290 19.000 -0.013 0.000 0.814 178 A HN 0.850 nan 8.150 nan 0.000 0.444 179 A N -1.090 121.762 122.820 0.053 0.000 1.898 179 A HA -0.036 4.284 4.320 -0.001 0.000 0.216 179 A C 2.288 179.901 177.584 0.049 0.000 1.181 179 A CA 2.135 54.197 52.037 0.042 0.000 0.620 179 A CB -1.125 17.882 19.000 0.012 0.000 0.819 179 A HN 0.406 nan 8.150 nan 0.000 0.442 180 T N -0.806 113.782 114.554 0.058 0.000 2.777 180 T HA -0.102 4.248 4.350 -0.001 0.000 0.266 180 T C 1.600 176.337 174.700 0.060 0.000 1.040 180 T CA 1.476 63.602 62.100 0.045 0.000 1.141 180 T CB -0.380 68.517 68.868 0.047 0.000 0.868 180 T HN 0.472 nan 8.240 nan 0.000 0.444 181 F N 2.271 122.204 119.950 -0.027 0.000 2.102 181 F HA -0.025 4.501 4.527 -0.001 0.000 0.298 181 F C 2.446 178.228 175.800 -0.031 0.000 1.105 181 F CA 1.100 59.084 58.000 -0.026 0.000 1.239 181 F CB -0.637 38.349 39.000 -0.025 0.000 0.991 181 F HN 0.138 nan 8.300 nan 0.000 0.474 182 A N 0.541 123.420 122.820 0.099 0.000 1.883 182 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 182 A C 2.425 179.936 177.584 -0.121 0.000 1.186 182 A CA 1.983 54.012 52.037 -0.013 0.000 0.624 182 A CB -1.654 17.374 19.000 0.048 0.000 0.822 182 A HN 0.535 nan 8.150 nan 0.000 0.444 183 A N 0.381 123.147 122.820 -0.090 0.000 1.940 183 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 183 A C 2.449 179.949 177.584 -0.141 0.000 1.176 183 A CA 2.423 54.397 52.037 -0.105 0.000 0.631 183 A CB -1.078 17.881 19.000 -0.068 0.000 0.814 183 A HN 1.155 nan 8.150 nan 0.000 0.446 184 S N -1.265 114.326 115.700 -0.182 0.000 2.500 184 S HA 0.003 4.472 4.470 -0.001 0.000 0.239 184 S C 1.070 175.521 174.600 -0.247 0.000 0.989 184 S CA 1.201 59.276 58.200 -0.208 0.000 0.951 184 S CB -0.225 62.830 63.200 -0.242 0.000 0.759 184 S HN 0.198 nan 8.310 nan 0.000 0.523 185 L N 1.066 122.123 121.223 -0.276 0.000 2.667 185 L HA 0.476 4.816 4.340 -0.001 0.000 0.232 185 L C 1.715 178.494 176.870 -0.152 0.000 1.138 185 L CA 0.550 55.250 54.840 -0.233 0.000 0.921 185 L CB -0.391 41.505 42.059 -0.272 0.000 1.180 185 L HN 0.532 nan 8.230 nan 0.000 0.487 186 G N -0.533 108.181 108.800 -0.142 0.000 2.159 186 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.256 186 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.256 186 G C 0.367 175.182 174.900 -0.141 0.000 0.977 186 G CA 0.171 45.198 45.100 -0.122 0.000 0.652 186 G HN 0.267 nan 8.290 nan 0.000 0.531 187 L N 0.165 121.298 121.223 -0.149 0.000 2.375 187 L HA 0.515 4.854 4.340 -0.001 0.000 0.271 187 L C 0.789 177.507 176.870 -0.252 0.000 1.107 187 L CA -0.525 54.209 54.840 -0.177 0.000 0.806 187 L CB 1.003 42.994 42.059 -0.112 0.000 1.146 187 L HN 0.034 nan 8.230 nan 0.000 0.447 188 K N 1.639 121.766 120.400 -0.455 0.000 2.138 188 K HA 0.574 4.893 4.320 -0.001 0.000 0.263 188 K C -0.947 175.433 176.600 -0.366 0.000 0.965 188 K CA -0.580 55.356 56.287 -0.586 0.000 0.868 188 K CB 2.321 34.050 32.500 -1.284 0.000 1.083 188 K HN 0.360 nan 8.250 nan 0.000 0.443 189 V N 1.593 121.441 119.914 -0.110 0.000 2.656 189 V HA 0.528 4.647 4.120 -0.001 0.000 0.307 189 V C -1.178 175.015 176.094 0.165 0.000 1.051 189 V CA -0.586 61.745 62.300 0.053 0.000 0.893 189 V CB 1.674 33.511 31.823 0.024 0.000 0.999 189 V HN 0.704 nan 8.190 nan 0.000 0.426 190 N N 3.122 121.938 118.700 0.194 0.000 2.619 190 N HA 0.999 5.739 4.740 -0.001 0.000 0.294 190 N C -0.269 175.301 175.510 0.100 0.000 1.279 190 N CA 0.193 53.339 53.050 0.159 0.000 0.867 190 N CB 2.089 40.665 38.487 0.148 0.000 1.329 190 N HN 1.254 nan 8.380 nan 0.000 0.557 191 A N -2.156 120.715 122.820 0.085 0.000 2.483 191 A HA 0.740 5.059 4.320 -0.001 0.000 0.306 191 A C 0.172 177.817 177.584 0.102 0.000 1.137 191 A CA 0.221 52.312 52.037 0.090 0.000 0.626 191 A CB 0.611 19.637 19.000 0.043 0.000 1.352 191 A HN 0.869 nan 8.150 nan 0.000 0.508 192 G N -1.629 107.250 108.800 0.132 0.000 3.006 192 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.195 192 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.195 192 G C 0.195 175.180 174.900 0.143 0.000 1.034 192 G CA 0.294 45.455 45.100 0.101 0.000 0.807 192 G HN 1.266 nan 8.290 nan 0.000 0.469 193 H N 1.815 120.985 119.070 0.167 0.000 3.157 193 H HA 0.330 4.885 4.556 -0.001 0.000 0.299 193 H C 1.629 177.094 175.328 0.227 0.000 0.961 193 H CA 2.214 58.371 56.048 0.180 0.000 1.428 193 H CB 0.175 30.078 29.762 0.235 0.000 1.459 193 H HN 1.416 nan 8.280 nan 0.000 0.566 194 G N 4.545 113.354 108.800 0.015 0.000 2.162 194 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 194 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 194 G C 0.436 175.413 174.900 0.129 0.000 0.976 194 G CA 0.262 45.440 45.100 0.130 0.000 0.655 194 G HN 0.587 nan 8.290 nan 0.000 0.533 195 L N 1.427 122.708 121.223 0.096 0.000 2.426 195 L HA 0.559 4.898 4.340 -0.001 0.000 0.271 195 L C 1.337 178.202 176.870 -0.008 0.000 1.169 195 L CA 0.442 55.333 54.840 0.085 0.000 0.836 195 L CB 0.926 43.021 42.059 0.060 0.000 1.112 195 L HN 0.457 nan 8.230 nan 0.000 0.465 196 T N -2.014 112.541 114.554 0.002 0.000 2.807 196 T HA 0.319 4.669 4.350 -0.001 0.000 0.277 196 T C 0.857 175.469 174.700 -0.147 0.000 1.006 196 T CA -0.503 61.566 62.100 -0.051 0.000 1.006 196 T CB 0.546 69.475 68.868 0.102 0.000 1.274 196 T HN 0.357 nan 8.240 nan 0.000 0.569 197 Y N -0.347 119.955 120.300 0.002 0.000 2.352 197 Y HA 0.045 4.595 4.550 -0.001 0.000 0.292 197 Y C 2.413 178.181 175.900 -0.221 0.000 1.136 197 Y CA 1.435 59.465 58.100 -0.117 0.000 1.227 197 Y CB -0.475 37.877 38.460 -0.181 0.000 0.991 197 Y HN 0.753 nan 8.280 nan 0.000 0.545 198 H N -1.275 117.876 119.070 0.134 0.000 2.575 198 H HA 0.091 4.647 4.556 -0.001 0.000 0.267 198 H C 1.177 176.544 175.328 0.065 0.000 0.966 198 H CA 0.814 56.916 56.048 0.089 0.000 1.165 198 H CB 0.057 29.860 29.762 0.069 0.000 1.433 198 H HN 0.520 nan 8.280 nan 0.000 0.544 199 N N -0.804 117.982 118.700 0.143 0.000 2.143 199 N HA -0.027 4.713 4.740 -0.001 0.000 0.222 199 N C 1.209 176.851 175.510 0.219 0.000 1.264 199 N CA 0.228 53.380 53.050 0.170 0.000 0.897 199 N CB 0.247 38.781 38.487 0.078 0.000 1.092 199 N HN 0.065 nan 8.380 nan 0.000 0.516 200 V N 1.962 121.936 119.914 0.100 0.000 2.407 200 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 200 V C 2.214 178.330 176.094 0.038 0.000 1.055 200 V CA 1.844 64.174 62.300 0.050 0.000 1.049 200 V CB -0.482 31.309 31.823 -0.052 0.000 0.662 200 V HN 0.221 nan 8.190 nan 0.000 0.455 201 K N 0.097 120.520 120.400 0.040 0.000 2.032 201 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 201 K C 2.324 178.939 176.600 0.026 0.000 1.048 201 K CA 1.647 57.950 56.287 0.026 0.000 0.927 201 K CB -0.584 31.933 32.500 0.030 0.000 0.712 201 K HN 0.592 nan 8.250 nan 0.000 0.441 202 A N 1.537 124.393 122.820 0.060 0.000 1.917 202 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 202 A C 2.035 179.591 177.584 -0.047 0.000 1.182 202 A CA 1.487 53.546 52.037 0.037 0.000 0.633 202 A CB -0.494 18.576 19.000 0.117 0.000 0.819 202 A HN 0.149 nan 8.150 nan 0.000 0.448 203 I N -0.431 120.086 120.570 -0.088 0.000 2.353 203 I HA -0.141 4.029 4.170 -0.001 0.000 0.248 203 I C 2.867 178.939 176.117 -0.074 0.000 1.119 203 I CA 1.293 62.502 61.300 -0.151 0.000 1.417 203 I CB -1.635 36.256 38.000 -0.182 0.000 1.078 203 I HN 0.351 nan 8.210 nan 0.000 0.421 204 A N 0.893 123.689 122.820 -0.041 0.000 2.015 204 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 204 A C 2.440 180.009 177.584 -0.024 0.000 1.163 204 A CA 1.519 53.538 52.037 -0.031 0.000 0.646 204 A CB -0.539 18.445 19.000 -0.025 0.000 0.806 204 A HN 0.392 nan 8.150 nan 0.000 0.448 205 A N -0.408 122.399 122.820 -0.021 0.000 2.119 205 A HA 0.220 4.540 4.320 -0.001 0.000 0.217 205 A C 0.942 178.515 177.584 -0.017 0.000 1.153 205 A CA 0.056 52.084 52.037 -0.014 0.000 0.692 205 A CB -0.485 18.512 19.000 -0.006 0.000 0.799 205 A HN 0.464 nan 8.150 nan 0.000 0.458 206 I N 1.031 121.584 120.570 -0.027 0.000 2.581 206 I HA 0.018 4.188 4.170 -0.001 0.000 0.285 206 I C -1.416 174.694 176.117 -0.012 0.000 1.129 206 I CA -1.350 59.936 61.300 -0.024 0.000 1.397 206 I CB 1.012 38.988 38.000 -0.040 0.000 1.399 206 I HN 0.103 nan 8.210 nan 0.000 0.537 207 P HA -0.211 nan 4.420 nan 0.000 0.216 207 P C 0.932 178.236 177.300 0.007 0.000 1.154 207 P CA 1.388 64.488 63.100 -0.000 0.000 0.865 207 P CB 0.204 31.903 31.700 -0.000 0.000 0.789 208 E N -1.851 118.353 120.200 0.007 0.000 2.418 208 E HA -0.027 4.322 4.350 -0.001 0.000 0.197 208 E C 0.513 177.136 176.600 0.037 0.000 1.026 208 E CA 0.433 56.841 56.400 0.014 0.000 0.862 208 E CB -0.599 29.103 29.700 0.003 0.000 0.799 208 E HN 0.182 nan 8.360 nan 0.000 0.518 209 M N 0.681 120.300 119.600 0.032 0.000 2.246 209 M HA -0.026 4.454 4.480 -0.001 0.000 0.350 209 M C 1.173 177.524 176.300 0.086 0.000 1.406 209 M CA 0.815 56.145 55.300 0.051 0.000 1.089 209 M CB 0.346 32.954 32.600 0.013 0.000 1.782 209 M HN 0.163 nan 8.290 nan 0.000 0.457 210 H N 1.964 121.062 119.070 0.046 0.000 2.460 210 H HA 0.278 4.833 4.556 -0.001 0.000 0.297 210 H C -0.343 175.019 175.328 0.057 0.000 1.023 210 H CA 0.709 56.803 56.048 0.078 0.000 1.321 210 H CB 1.085 30.949 29.762 0.169 0.000 1.455 210 H HN 0.749 nan 8.280 nan 0.000 0.539 211 E N 0.559 120.798 120.200 0.065 0.000 2.335 211 E HA 0.317 4.666 4.350 -0.001 0.000 0.280 211 E C -1.634 174.957 176.600 -0.014 0.000 0.918 211 E CA -0.544 55.828 56.400 -0.046 0.000 0.765 211 E CB 2.025 31.692 29.700 -0.054 0.000 1.218 211 E HN 0.172 nan 8.360 nan 0.000 0.425 212 L N 3.787 124.984 121.223 -0.044 0.000 2.287 212 L HA 0.478 4.817 4.340 -0.001 0.000 0.287 212 L C -0.559 176.282 176.870 -0.048 0.000 1.022 212 L CA -1.012 53.811 54.840 -0.029 0.000 0.814 212 L CB 1.180 43.218 42.059 -0.036 0.000 1.217 212 L HN 0.427 nan 8.230 nan 0.000 0.420 213 N N 5.539 124.219 118.700 -0.033 0.000 2.457 213 N HA 0.545 5.284 4.740 -0.001 0.000 0.250 213 N C -0.679 174.797 175.510 -0.056 0.000 0.982 213 N CA -0.127 52.890 53.050 -0.056 0.000 0.941 213 N CB 1.886 40.337 38.487 -0.060 0.000 1.120 213 N HN 0.463 nan 8.380 nan 0.000 0.505 214 I N -0.153 120.366 120.570 -0.085 0.000 2.569 214 I HA 0.513 4.683 4.170 -0.001 0.000 0.296 214 I C 1.057 177.096 176.117 -0.130 0.000 1.028 214 I CA -0.704 60.531 61.300 -0.109 0.000 1.082 214 I CB 2.367 40.297 38.000 -0.118 0.000 1.264 214 I HN 0.485 nan 8.210 nan 0.000 0.429 215 G N 1.740 110.443 108.800 -0.162 0.000 2.467 215 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.178 215 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.178 215 G C 1.234 176.046 174.900 -0.146 0.000 1.461 215 G CA 0.144 45.134 45.100 -0.185 0.000 0.675 215 G HN 0.701 nan 8.290 nan 0.000 0.659 216 H N 1.065 119.966 119.070 -0.282 0.000 2.292 216 H HA -0.221 4.335 4.556 -0.001 0.000 0.292 216 H C 2.721 178.062 175.328 0.021 0.000 1.100 216 H CA 2.069 58.055 56.048 -0.103 0.000 1.238 216 H CB -0.026 29.725 29.762 -0.018 0.000 1.355 216 H HN 0.301 nan 8.280 nan 0.000 0.484 217 A N 0.973 123.709 122.820 -0.140 0.000 1.908 217 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 217 A C 2.703 180.306 177.584 0.031 0.000 1.181 217 A CA 1.584 53.556 52.037 -0.109 0.000 0.627 217 A CB -0.729 18.220 19.000 -0.084 0.000 0.818 217 A HN 0.473 nan 8.150 nan 0.000 0.445 218 I N 0.081 120.646 120.570 -0.007 0.000 2.142 218 I HA -0.238 3.931 4.170 -0.001 0.000 0.240 218 I C 2.140 178.295 176.117 0.062 0.000 1.078 218 I CA 1.031 62.386 61.300 0.092 0.000 1.343 218 I CB -0.392 37.615 38.000 0.010 0.000 1.046 218 I HN 0.230 nan 8.210 nan 0.000 0.405 219 I N 1.219 121.794 120.570 0.007 0.000 2.264 219 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 219 I C 2.684 178.808 176.117 0.012 0.000 1.111 219 I CA 1.804 63.123 61.300 0.031 0.000 1.382 219 I CB -2.254 35.801 38.000 0.093 0.000 1.060 219 I HN 0.269 nan 8.210 nan 0.000 0.418 220 G N 0.633 109.391 108.800 -0.070 0.000 2.408 220 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.217 220 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.217 220 G C 1.889 176.774 174.900 -0.025 0.000 1.150 220 G CA 0.835 45.884 45.100 -0.085 0.000 0.776 220 G HN 0.275 nan 8.290 nan 0.000 0.542 221 R N 1.083 121.588 120.500 0.008 0.000 2.073 221 R HA 0.236 4.575 4.340 -0.001 0.000 0.229 221 R C 2.701 178.978 176.300 -0.038 0.000 1.120 221 R CA 1.635 57.703 56.100 -0.053 0.000 0.967 221 R CB -0.901 29.309 30.300 -0.150 0.000 0.862 221 R HN 0.176 nan 8.270 nan 0.000 0.436 222 A N 0.374 123.197 122.820 0.004 0.000 1.978 222 A HA -0.127 4.193 4.320 -0.001 0.000 0.220 222 A C 2.142 179.729 177.584 0.005 0.000 1.170 222 A CA 1.841 53.883 52.037 0.008 0.000 0.636 222 A CB -0.832 18.185 19.000 0.029 0.000 0.810 222 A HN 0.250 nan 8.150 nan 0.000 0.448 223 V N -2.207 117.712 119.914 0.009 0.000 2.594 223 V HA -0.252 3.867 4.120 -0.001 0.000 0.253 223 V C 2.278 178.372 176.094 0.000 0.000 1.069 223 V CA 1.782 64.090 62.300 0.012 0.000 1.082 223 V CB -0.993 30.841 31.823 0.019 0.000 0.680 223 V HN 0.478 nan 8.190 nan 0.000 0.469 224 M N 1.480 121.072 119.600 -0.013 0.000 2.398 224 M HA 0.047 4.527 4.480 -0.001 0.000 0.261 224 M C 2.367 178.652 176.300 -0.026 0.000 1.125 224 M CA 2.099 57.386 55.300 -0.021 0.000 1.183 224 M CB -1.402 31.178 32.600 -0.034 0.000 1.322 224 M HN 0.630 nan 8.290 nan 0.000 0.467 225 T N -1.817 112.715 114.554 -0.037 0.000 3.044 225 T HA 0.439 4.788 4.350 -0.001 0.000 0.250 225 T C 0.901 175.589 174.700 -0.021 0.000 1.081 225 T CA 0.564 62.641 62.100 -0.037 0.000 1.040 225 T CB -0.002 68.828 68.868 -0.064 0.000 0.962 225 T HN 0.602 nan 8.240 nan 0.000 0.506 226 G N 0.665 109.459 108.800 -0.010 0.000 2.788 226 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.686 226 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.686 226 G C 0.162 175.067 174.900 0.009 0.000 1.147 226 G CA -0.242 44.859 45.100 0.002 0.000 0.755 226 G HN 0.297 nan 8.290 nan 0.000 0.634 227 L N 1.024 122.260 121.223 0.021 0.000 1.990 227 L HA -0.148 4.192 4.340 -0.001 0.000 0.213 227 L C 3.075 179.963 176.870 0.030 0.000 1.072 227 L CA 2.846 57.704 54.840 0.030 0.000 0.755 227 L CB -0.355 41.725 42.059 0.035 0.000 0.889 227 L HN 0.911 nan 8.230 nan 0.000 0.432 228 K N -0.169 120.247 120.400 0.026 0.000 2.034 228 K HA -0.271 4.048 4.320 -0.001 0.000 0.214 228 K C 1.610 178.224 176.600 0.022 0.000 1.051 228 K CA 2.386 58.688 56.287 0.025 0.000 0.931 228 K CB -0.080 32.432 32.500 0.019 0.000 0.715 228 K HN 0.344 nan 8.250 nan 0.000 0.446 229 D N -0.273 120.134 120.400 0.013 0.000 2.183 229 D HA -0.061 4.578 4.640 -0.001 0.000 0.203 229 D C 1.735 178.048 176.300 0.022 0.000 0.969 229 D CA 1.094 55.099 54.000 0.008 0.000 0.842 229 D CB -0.163 40.629 40.800 -0.013 0.000 0.957 229 D HN 0.387 nan 8.370 nan 0.000 0.484 230 A N 0.628 123.467 122.820 0.031 0.000 1.902 230 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 230 A C 2.485 180.163 177.584 0.158 0.000 1.181 230 A CA 1.185 53.275 52.037 0.088 0.000 0.623 230 A CB -0.683 18.368 19.000 0.085 0.000 0.818 230 A HN 0.143 nan 8.150 nan 0.000 0.443 231 V N -0.308 119.657 119.914 0.085 0.000 2.283 231 V HA -0.186 3.934 4.120 -0.001 0.000 0.243 231 V C 3.074 179.200 176.094 0.053 0.000 1.039 231 V CA 1.833 64.168 62.300 0.059 0.000 1.016 231 V CB -1.218 30.623 31.823 0.031 0.000 0.650 231 V HN 0.606 nan 8.190 nan 0.000 0.449 232 A N 0.084 122.931 122.820 0.045 0.000 1.940 232 A HA -0.298 4.021 4.320 -0.001 0.000 0.219 232 A C 2.186 179.798 177.584 0.047 0.000 1.176 232 A CA 2.286 54.344 52.037 0.034 0.000 0.631 232 A CB -0.523 18.491 19.000 0.024 0.000 0.814 232 A HN 0.633 nan 8.150 nan 0.000 0.446 233 E N -0.982 119.264 120.200 0.078 0.000 2.106 233 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 233 E C 1.864 178.555 176.600 0.153 0.000 0.984 233 E CA 1.682 58.147 56.400 0.108 0.000 0.806 233 E CB -0.284 29.482 29.700 0.109 0.000 0.750 233 E HN 0.477 nan 8.360 nan 0.000 0.458 234 M N 0.477 120.178 119.600 0.168 0.000 2.099 234 M HA -0.030 4.449 4.480 -0.001 0.000 0.262 234 M C 1.977 178.269 176.300 -0.014 0.000 1.067 234 M CA 1.719 57.028 55.300 0.015 0.000 1.124 234 M CB -0.264 32.272 32.600 -0.106 0.000 1.353 234 M HN -0.035 nan 8.290 nan 0.000 0.410 235 K N 0.044 120.443 120.400 -0.002 0.000 2.063 235 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 235 K C 2.217 178.814 176.600 -0.005 0.000 1.048 235 K CA 1.836 58.115 56.287 -0.013 0.000 0.928 235 K CB -0.462 32.033 32.500 -0.008 0.000 0.713 235 K HN 0.440 nan 8.250 nan 0.000 0.442 236 R N 0.024 120.530 120.500 0.010 0.000 2.073 236 R HA -0.069 4.271 4.340 -0.001 0.000 0.234 236 R C 2.226 178.530 176.300 0.007 0.000 1.134 236 R CA 1.615 57.721 56.100 0.010 0.000 0.952 236 R CB -0.345 29.965 30.300 0.018 0.000 0.850 236 R HN 0.219 nan 8.270 nan 0.000 0.433 237 L N 0.198 121.428 121.223 0.012 0.000 2.042 237 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 237 L C 2.677 179.542 176.870 -0.008 0.000 1.076 237 L CA 1.620 56.463 54.840 0.004 0.000 0.749 237 L CB -0.405 41.657 42.059 0.004 0.000 0.893 237 L HN 0.329 nan 8.230 nan 0.000 0.432 238 M N -0.509 119.079 119.600 -0.020 0.000 2.065 238 M HA -0.247 4.232 4.480 -0.001 0.000 0.259 238 M C 2.299 178.588 176.300 -0.018 0.000 1.069 238 M CA 1.862 57.147 55.300 -0.025 0.000 1.110 238 M CB -0.446 32.132 32.600 -0.037 0.000 1.328 238 M HN 0.199 nan 8.290 nan 0.000 0.405 239 L N -0.445 120.769 121.223 -0.015 0.000 2.083 239 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 239 L C 2.284 179.151 176.870 -0.007 0.000 1.083 239 L CA 1.261 56.093 54.840 -0.012 0.000 0.752 239 L CB -0.758 41.295 42.059 -0.010 0.000 0.899 239 L HN 0.376 nan 8.230 nan 0.000 0.433 240 E N 0.319 120.517 120.200 -0.003 0.000 2.051 240 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 240 E C 2.348 178.948 176.600 0.001 0.000 0.991 240 E CA 1.208 57.608 56.400 0.000 0.000 0.799 240 E CB -0.173 29.529 29.700 0.003 0.000 0.748 240 E HN 0.498 nan 8.360 nan 0.000 0.449 241 A N 1.510 124.329 122.820 -0.001 0.000 1.917 241 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 241 A C 1.822 179.405 177.584 -0.002 0.000 1.182 241 A CA 1.261 53.298 52.037 0.000 0.000 0.633 241 A CB -0.326 18.673 19.000 -0.003 0.000 0.819 241 A HN 0.051 nan 8.150 nan 0.000 0.448 242 R N 0.049 120.546 120.500 -0.006 0.000 2.547 242 R HA 0.184 4.523 4.340 -0.001 0.000 0.258 242 R C 0.487 176.785 176.300 -0.003 0.000 1.115 242 R CA 0.619 56.715 56.100 -0.006 0.000 1.152 242 R CB -0.406 29.887 30.300 -0.011 0.000 1.221 242 R HN 0.470 nan 8.270 nan 0.000 0.539 243 G N 0.000 108.799 108.800 -0.001 0.000 5.446 243 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 243 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 243 G CA 0.000 45.100 45.100 0.000 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925