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 1m5w_1_H DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG 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 0.000 177.608 177.584 0.040 0.000 1.274 2 A CA 0.000 52.060 52.037 0.039 0.000 0.836 2 A CB 0.000 19.029 19.000 0.049 0.000 0.831 3 E N 0.352 120.583 120.200 0.053 0.000 2.418 3 E HA 0.432 4.781 4.350 -0.000 0.000 0.261 3 E C -0.874 175.729 176.600 0.005 0.000 1.070 3 E CA 0.094 56.513 56.400 0.032 0.000 0.931 3 E CB 0.576 30.303 29.700 0.045 0.000 0.954 3 E HN 0.578 nan 8.360 nan 0.000 0.439 4 L N 5.639 126.843 121.223 -0.033 0.000 2.343 4 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 4 L C -1.292 175.514 176.870 -0.107 0.000 0.996 4 L CA -0.698 54.099 54.840 -0.072 0.000 0.831 4 L CB 0.631 42.665 42.059 -0.041 0.000 1.232 4 L HN 0.572 nan 8.230 nan 0.000 0.413 5 L N 4.526 125.632 121.223 -0.195 0.000 2.334 5 L HA 0.486 4.825 4.340 -0.000 0.000 0.275 5 L C -0.667 176.117 176.870 -0.142 0.000 1.036 5 L CA -0.848 53.884 54.840 -0.180 0.000 0.807 5 L CB 1.956 43.854 42.059 -0.268 0.000 1.231 5 L HN 0.427 nan 8.230 nan 0.000 0.438 6 L N 1.591 122.754 121.223 -0.100 0.000 2.287 6 L HA 0.694 5.034 4.340 -0.000 0.000 0.287 6 L C 0.001 176.825 176.870 -0.076 0.000 1.022 6 L CA 0.067 54.860 54.840 -0.079 0.000 0.814 6 L CB 1.330 43.355 42.059 -0.056 0.000 1.217 6 L HN 0.538 nan 8.230 nan 0.000 0.420 7 G N 4.935 113.688 108.800 -0.078 0.000 2.370 7 G HA2 0.550 4.510 3.960 -0.000 0.000 0.317 7 G HA3 0.550 4.510 3.960 -0.000 0.000 0.317 7 G C -1.222 173.648 174.900 -0.050 0.000 1.162 7 G CA -0.427 44.630 45.100 -0.071 0.000 0.922 7 G HN 0.482 nan 8.290 nan 0.000 0.454 8 V N 3.899 123.788 119.914 -0.041 0.000 2.364 8 V HA 0.216 4.336 4.120 -0.000 0.000 0.272 8 V C 0.109 176.182 176.094 -0.035 0.000 1.036 8 V CA -1.190 61.091 62.300 -0.032 0.000 0.880 8 V CB 1.288 33.097 31.823 -0.023 0.000 0.991 8 V HN 0.753 nan 8.190 nan 0.000 0.460 9 N N 4.766 123.447 118.700 -0.032 0.000 2.408 9 N HA 0.173 4.912 4.740 -0.000 0.000 0.257 9 N C 0.371 175.846 175.510 -0.057 0.000 1.064 9 N CA -0.454 52.566 53.050 -0.050 0.000 0.952 9 N CB 1.524 39.982 38.487 -0.049 0.000 1.093 9 N HN 0.668 nan 8.380 nan 0.000 0.490 10 I N 0.524 121.046 120.570 -0.081 0.000 3.861 10 I HA 0.250 4.420 4.170 -0.000 0.000 0.329 10 I C 0.881 176.903 176.117 -0.157 0.000 1.321 10 I CA -0.104 61.149 61.300 -0.079 0.000 1.126 10 I CB -0.063 37.904 38.000 -0.055 0.000 1.018 10 I HN 0.176 nan 8.210 nan 0.000 0.407 11 D N 1.595 121.810 120.400 -0.308 0.000 2.170 11 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 11 D C 1.746 177.715 176.300 -0.553 0.000 1.004 11 D CA 1.778 55.389 54.000 -0.650 0.000 0.860 11 D CB -0.408 39.711 40.800 -1.135 0.000 0.931 11 D HN 0.529 nan 8.370 nan 0.000 0.448 12 H N -0.323 118.652 119.070 -0.159 0.000 2.559 12 H HA 0.014 4.570 4.556 -0.000 0.000 0.273 12 H C 1.997 177.311 175.328 -0.023 0.000 1.000 12 H CA 0.147 56.168 56.048 -0.044 0.000 1.195 12 H CB 0.329 30.111 29.762 0.034 0.000 1.368 12 H HN 0.181 nan 8.280 nan 0.000 0.592 13 I N 0.484 121.070 120.570 0.026 0.000 2.286 13 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 13 I C 2.564 178.695 176.117 0.024 0.000 1.104 13 I CA 0.836 62.155 61.300 0.032 0.000 1.397 13 I CB -1.056 36.952 38.000 0.013 0.000 1.072 13 I HN 0.100 nan 8.210 nan 0.000 0.417 14 A N 0.176 122.990 122.820 -0.009 0.000 1.969 14 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 14 A C 2.371 179.987 177.584 0.054 0.000 1.169 14 A CA 1.960 54.006 52.037 0.015 0.000 0.635 14 A CB -0.923 18.087 19.000 0.018 0.000 0.810 14 A HN 0.379 nan 8.150 nan 0.000 0.445 15 T N 0.198 114.801 114.554 0.082 0.000 2.684 15 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 15 T C 1.818 176.569 174.700 0.085 0.000 1.036 15 T CA 1.682 63.862 62.100 0.133 0.000 1.148 15 T CB -0.348 68.671 68.868 0.252 0.000 0.863 15 T HN 0.342 nan 8.240 nan 0.000 0.436 16 L N 1.241 122.508 121.223 0.074 0.000 2.056 16 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 16 L C 2.469 179.340 176.870 0.002 0.000 1.078 16 L CA 1.696 56.564 54.840 0.046 0.000 0.749 16 L CB -0.592 41.499 42.059 0.054 0.000 0.901 16 L HN 0.088 nan 8.230 nan 0.000 0.433 17 R N -0.500 119.993 120.500 -0.012 0.000 2.061 17 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 17 R C 1.915 178.169 176.300 -0.077 0.000 1.140 17 R CA 1.782 57.836 56.100 -0.077 0.000 0.940 17 R CB -0.396 29.870 30.300 -0.056 0.000 0.839 17 R HN 0.381 nan 8.270 nan 0.000 0.429 18 N N 0.903 119.584 118.700 -0.032 0.000 2.417 18 N HA -0.152 4.588 4.740 -0.000 0.000 0.187 18 N C 1.334 176.826 175.510 -0.029 0.000 1.027 18 N CA 1.226 54.259 53.050 -0.028 0.000 0.891 18 N CB -0.330 38.154 38.487 -0.005 0.000 0.956 18 N HN 0.385 nan 8.380 nan 0.000 0.442 19 A N -0.121 122.685 122.820 -0.022 0.000 2.125 19 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 19 A C 1.023 178.587 177.584 -0.034 0.000 1.156 19 A CA 1.104 53.131 52.037 -0.016 0.000 0.671 19 A CB 0.148 19.147 19.000 -0.002 0.000 0.794 19 A HN 0.023 nan 8.150 nan 0.000 0.459 20 R N -3.303 117.158 120.500 -0.065 0.000 2.855 20 R HA 0.412 4.752 4.340 -0.000 0.000 0.266 20 R C 0.789 177.031 176.300 -0.096 0.000 1.034 20 R CA -0.046 56.006 56.100 -0.080 0.000 0.944 20 R CB 0.709 30.943 30.300 -0.111 0.000 1.219 20 R HN 0.080 nan 8.270 nan 0.000 0.474 21 G N 0.408 109.160 108.800 -0.081 0.000 3.061 21 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.208 21 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.208 21 G C 0.548 175.384 174.900 -0.106 0.000 1.175 21 G CA 0.417 45.474 45.100 -0.073 0.000 0.812 21 G HN 0.611 nan 8.290 nan 0.000 0.523 22 T N -3.066 111.369 114.554 -0.198 0.000 2.748 22 T HA 0.471 4.821 4.350 -0.000 0.000 0.304 22 T C 1.394 175.944 174.700 -0.251 0.000 1.041 22 T CA 0.205 62.109 62.100 -0.326 0.000 1.033 22 T CB 1.759 70.099 68.868 -0.879 0.000 0.995 22 T HN 0.189 nan 8.240 nan 0.000 0.536 23 A N 0.325 123.038 122.820 -0.179 0.000 2.303 23 A HA 0.378 4.697 4.320 -0.000 0.000 0.217 23 A C 0.323 177.917 177.584 0.017 0.000 1.205 23 A CA -0.371 51.647 52.037 -0.032 0.000 0.875 23 A CB -0.421 18.615 19.000 0.061 0.000 0.910 23 A HN 0.891 nan 8.150 nan 0.000 0.501 24 Y N -1.221 119.089 120.300 0.018 0.000 2.509 24 Y HA 0.756 5.305 4.550 -0.000 0.000 0.341 24 Y C -3.036 172.876 175.900 0.020 0.000 1.038 24 Y CA -4.121 53.991 58.100 0.020 0.000 1.089 24 Y CB 0.740 39.211 38.460 0.017 0.000 1.241 24 Y HN -0.109 nan 8.280 nan 0.000 0.468 25 P HA 0.029 nan 4.420 nan 0.000 0.275 25 P C -0.919 176.445 177.300 0.106 0.000 1.227 25 P CA 0.018 63.227 63.100 0.182 0.000 0.781 25 P CB 1.407 33.184 31.700 0.130 0.000 0.906 26 D N 3.726 124.194 120.400 0.113 0.000 2.280 26 D HA 0.167 4.807 4.640 -0.000 0.000 0.243 26 D C -1.581 174.755 176.300 0.059 0.000 1.129 26 D CA -2.249 51.798 54.000 0.079 0.000 0.848 26 D CB 1.179 42.035 40.800 0.092 0.000 1.107 26 D HN 0.084 nan 8.370 nan 0.000 0.471 27 P HA -0.147 nan 4.420 nan 0.000 0.217 27 P C 1.559 178.864 177.300 0.009 0.000 1.148 27 P CA 0.556 63.662 63.100 0.010 0.000 0.828 27 P CB 0.400 32.094 31.700 -0.010 0.000 0.783 28 V N -0.128 119.802 119.914 0.026 0.000 2.332 28 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 28 V C 2.636 178.791 176.094 0.102 0.000 1.055 28 V CA 1.944 64.260 62.300 0.027 0.000 1.038 28 V CB -1.229 30.641 31.823 0.078 0.000 0.651 28 V HN 0.221 nan 8.190 nan 0.000 0.450 29 Q N -0.228 119.661 119.800 0.148 0.000 2.079 29 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 29 Q C 2.302 178.396 176.000 0.157 0.000 0.974 29 Q CA 1.707 57.632 55.803 0.203 0.000 0.840 29 Q CB -0.229 28.588 28.738 0.133 0.000 0.898 29 Q HN 0.638 nan 8.270 nan 0.000 0.430 30 A N 0.745 123.614 122.820 0.083 0.000 1.933 30 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 30 A C 2.239 179.839 177.584 0.027 0.000 1.175 30 A CA 1.626 53.694 52.037 0.052 0.000 0.628 30 A CB -0.801 18.215 19.000 0.028 0.000 0.814 30 A HN 0.536 nan 8.150 nan 0.000 0.444 31 A N -1.026 121.780 122.820 -0.024 0.000 1.877 31 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 31 A C 2.009 179.528 177.584 -0.108 0.000 1.186 31 A CA 1.441 53.412 52.037 -0.110 0.000 0.620 31 A CB -0.773 18.096 19.000 -0.219 0.000 0.822 31 A HN 0.490 nan 8.150 nan 0.000 0.443 32 F N 0.238 120.191 119.950 0.005 0.000 2.075 32 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 32 F C 2.316 178.118 175.800 0.003 0.000 1.113 32 F CA 1.439 59.441 58.000 0.004 0.000 1.218 32 F CB -0.258 38.745 39.000 0.004 0.000 0.984 32 F HN 0.135 nan 8.300 nan 0.000 0.472 33 I N 0.049 120.739 120.570 0.200 0.000 2.091 33 I HA -0.386 3.783 4.170 -0.000 0.000 0.239 33 I C 2.718 178.878 176.117 0.072 0.000 1.061 33 I CA 1.562 62.929 61.300 0.112 0.000 1.317 33 I CB -1.180 36.869 38.000 0.081 0.000 1.031 33 I HN 0.141 nan 8.210 nan 0.000 0.401 34 A N 0.549 123.399 122.820 0.049 0.000 1.908 34 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 34 A C 2.143 179.739 177.584 0.020 0.000 1.181 34 A CA 1.733 53.785 52.037 0.025 0.000 0.627 34 A CB -0.727 18.276 19.000 0.005 0.000 0.818 34 A HN 0.501 nan 8.150 nan 0.000 0.445 35 E N -0.625 119.585 120.200 0.016 0.000 2.265 35 E HA -0.201 4.148 4.350 -0.000 0.000 0.196 35 E C 1.606 178.228 176.600 0.037 0.000 0.996 35 E CA 1.178 57.586 56.400 0.013 0.000 0.832 35 E CB -0.107 29.591 29.700 -0.004 0.000 0.756 35 E HN 0.755 nan 8.360 nan 0.000 0.491 36 Q N -1.151 118.683 119.800 0.056 0.000 2.247 36 Q HA 0.225 4.565 4.340 -0.000 0.000 0.211 36 Q C 0.860 176.883 176.000 0.037 0.000 0.861 36 Q CA 0.060 55.895 55.803 0.053 0.000 0.949 36 Q CB 1.192 29.974 28.738 0.072 0.000 1.115 36 Q HN 0.103 nan 8.270 nan 0.000 0.507 37 A N -0.623 122.216 122.820 0.032 0.000 2.538 37 A HA 0.578 4.898 4.320 -0.000 0.000 0.269 37 A C 1.071 178.668 177.584 0.021 0.000 1.231 37 A CA 0.436 52.489 52.037 0.027 0.000 0.948 37 A CB 0.496 19.515 19.000 0.031 0.000 1.110 37 A HN 0.307 nan 8.150 nan 0.000 0.529 38 G N -1.634 107.175 108.800 0.015 0.000 2.485 38 G HA2 0.247 4.207 3.960 -0.000 0.000 0.181 38 G HA3 0.247 4.207 3.960 -0.000 0.000 0.181 38 G C 0.430 175.327 174.900 -0.005 0.000 0.999 38 G CA -0.056 45.048 45.100 0.006 0.000 0.721 38 G HN 1.414 nan 8.290 nan 0.000 0.486 39 A N 0.851 123.668 122.820 -0.005 0.000 2.454 39 A HA 0.550 4.870 4.320 -0.000 0.000 0.260 39 A C 0.787 178.358 177.584 -0.021 0.000 1.106 39 A CA 0.663 52.690 52.037 -0.018 0.000 0.780 39 A CB 0.248 19.238 19.000 -0.017 0.000 1.044 39 A HN 0.181 nan 8.150 nan 0.000 0.498 40 D N 1.595 121.975 120.400 -0.033 0.000 2.349 40 D HA 0.259 4.899 4.640 -0.000 0.000 0.214 40 D C 0.697 176.981 176.300 -0.027 0.000 1.063 40 D CA 1.258 55.240 54.000 -0.031 0.000 0.847 40 D CB 0.731 41.504 40.800 -0.045 0.000 0.933 40 D HN 0.750 nan 8.370 nan 0.000 0.513 41 G N 0.315 109.097 108.800 -0.031 0.000 2.579 41 G HA2 0.416 4.375 3.960 -0.000 0.000 0.292 41 G HA3 0.416 4.375 3.960 -0.000 0.000 0.292 41 G C -1.704 173.179 174.900 -0.028 0.000 1.484 41 G CA -0.577 44.513 45.100 -0.017 0.000 0.813 41 G HN -0.094 nan 8.290 nan 0.000 0.515 42 I N 1.119 121.676 120.570 -0.022 0.000 2.433 42 I HA 0.493 4.663 4.170 -0.000 0.000 0.292 42 I C -0.064 176.040 176.117 -0.021 0.000 1.001 42 I CA -0.535 60.744 61.300 -0.035 0.000 1.119 42 I CB 1.616 39.581 38.000 -0.057 0.000 1.289 42 I HN 0.350 nan 8.210 nan 0.000 0.438 43 T N 6.037 120.572 114.554 -0.032 0.000 2.797 43 T HA 0.646 4.996 4.350 -0.000 0.000 0.279 43 T C -0.242 174.436 174.700 -0.037 0.000 0.991 43 T CA -0.529 61.554 62.100 -0.028 0.000 0.979 43 T CB 1.813 70.658 68.868 -0.039 0.000 0.943 43 T HN 0.444 nan 8.240 nan 0.000 0.444 44 V N 1.126 121.031 119.914 -0.016 0.000 2.686 44 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 44 V C -0.776 175.359 176.094 0.067 0.000 1.065 44 V CA -1.008 61.285 62.300 -0.010 0.000 0.894 44 V CB 1.694 33.511 31.823 -0.010 0.000 1.004 44 V HN 1.046 nan 8.190 nan 0.000 0.424 45 H N 5.142 124.190 119.070 -0.037 0.000 2.641 45 H HA 0.520 5.076 4.556 -0.000 0.000 0.295 45 H C -0.795 174.597 175.328 0.108 0.000 1.070 45 H CA -0.865 55.202 56.048 0.031 0.000 1.257 45 H CB 1.533 31.320 29.762 0.042 0.000 1.393 45 H HN 0.859 nan 8.280 nan 0.000 0.464 46 L N 7.362 128.752 121.223 0.279 0.000 2.334 46 L HA 0.311 4.651 4.340 -0.000 0.000 0.286 46 L C -0.197 176.705 176.870 0.054 0.000 1.108 46 L CA -0.478 54.427 54.840 0.109 0.000 0.875 46 L CB -0.189 41.918 42.059 0.079 0.000 1.246 46 L HN 0.731 nan 8.230 nan 0.000 0.439 47 R N 2.433 122.811 120.500 -0.204 0.000 2.582 47 R HA 0.017 4.357 4.340 -0.000 0.000 0.271 47 R C 1.028 177.258 176.300 -0.117 0.000 1.078 47 R CA -0.207 55.735 56.100 -0.263 0.000 1.127 47 R CB 0.884 30.881 30.300 -0.505 0.000 1.038 47 R HN 0.619 nan 8.270 nan 0.000 0.500 48 E N 1.392 121.553 120.200 -0.065 0.000 2.085 48 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 48 E C 0.635 177.195 176.600 -0.066 0.000 0.994 48 E CA 2.011 58.385 56.400 -0.042 0.000 0.801 48 E CB 0.112 29.799 29.700 -0.021 0.000 0.743 48 E HN 0.680 nan 8.360 nan 0.000 0.453 49 D N -0.608 119.732 120.400 -0.099 0.000 2.349 49 D HA -0.081 4.558 4.640 -0.000 0.000 0.224 49 D C 0.147 176.372 176.300 -0.125 0.000 1.029 49 D CA 0.107 54.046 54.000 -0.101 0.000 0.879 49 D CB -0.126 40.610 40.800 -0.107 0.000 0.906 49 D HN 0.002 nan 8.370 nan 0.000 0.528 50 R N -0.420 119.986 120.500 -0.156 0.000 3.416 50 R HA -0.225 4.114 4.340 -0.000 0.000 0.263 50 R C 1.202 177.385 176.300 -0.195 0.000 1.053 50 R CA 0.774 56.781 56.100 -0.154 0.000 0.705 50 R CB -2.515 27.736 30.300 -0.082 0.000 1.124 50 R HN 0.397 nan 8.270 nan 0.000 0.444 51 R N 0.028 120.337 120.500 -0.319 0.000 2.117 51 R HA -0.241 4.099 4.340 -0.000 0.000 0.243 51 R C 1.276 177.432 176.300 -0.240 0.000 1.143 51 R CA 2.416 58.334 56.100 -0.304 0.000 0.968 51 R CB 0.046 30.111 30.300 -0.391 0.000 0.863 51 R HN 0.751 nan 8.270 nan 0.000 0.444 52 H N -1.897 117.107 119.070 -0.109 0.000 4.025 52 H HA 0.281 4.837 4.556 -0.000 0.000 0.129 52 H C 0.429 175.706 175.328 -0.085 0.000 1.189 52 H CA -0.728 55.264 56.048 -0.093 0.000 1.007 52 H CB -0.394 29.296 29.762 -0.119 0.000 1.335 52 H HN -0.146 nan 8.280 nan 0.000 0.302 53 I N 3.834 124.664 120.570 0.432 0.000 2.775 53 I HA 0.085 4.255 4.170 -0.000 0.000 0.290 53 I C 0.784 176.938 176.117 0.063 0.000 1.203 53 I CA 0.802 62.199 61.300 0.161 0.000 1.433 53 I CB 0.147 38.230 38.000 0.137 0.000 1.354 53 I HN 0.786 nan 8.210 nan 0.000 0.579 54 T N 1.494 116.064 114.554 0.027 0.000 2.927 54 T HA 0.334 4.684 4.350 -0.000 0.000 0.286 54 T C 0.873 175.577 174.700 0.006 0.000 1.040 54 T CA -0.796 61.306 62.100 0.004 0.000 1.010 54 T CB 1.933 70.799 68.868 -0.003 0.000 1.177 54 T HN 0.514 nan 8.240 nan 0.000 0.546 55 D N 0.549 120.948 120.400 -0.000 0.000 2.123 55 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 55 D C 2.172 178.474 176.300 0.004 0.000 0.992 55 D CA 1.590 55.591 54.000 0.002 0.000 0.833 55 D CB 0.000 40.800 40.800 -0.001 0.000 0.954 55 D HN 0.639 nan 8.370 nan 0.000 0.455 56 R N 1.516 122.018 120.500 0.003 0.000 2.092 56 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 56 R C 1.519 177.823 176.300 0.006 0.000 1.119 56 R CA 1.297 57.400 56.100 0.006 0.000 0.970 56 R CB -0.778 29.526 30.300 0.007 0.000 0.864 56 R HN -0.017 nan 8.270 nan 0.000 0.440 57 D N 0.620 121.024 120.400 0.006 0.000 2.104 57 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 57 D C 2.009 178.308 176.300 -0.001 0.000 0.994 57 D CA 1.822 55.824 54.000 0.004 0.000 0.830 57 D CB -0.236 40.567 40.800 0.005 0.000 0.959 57 D HN 0.140 nan 8.370 nan 0.000 0.452 58 V N 0.892 120.808 119.914 0.003 0.000 2.295 58 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 58 V C 2.585 178.679 176.094 -0.001 0.000 1.049 58 V CA 1.838 64.139 62.300 0.002 0.000 1.024 58 V CB -0.501 31.328 31.823 0.010 0.000 0.648 58 V HN 0.134 nan 8.190 nan 0.000 0.447 59 R N -0.109 120.392 120.500 0.002 0.000 2.083 59 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 59 R C 2.153 178.454 176.300 0.001 0.000 1.137 59 R CA 2.099 58.200 56.100 0.002 0.000 0.951 59 R CB -0.329 29.973 30.300 0.004 0.000 0.851 59 R HN 0.409 nan 8.270 nan 0.000 0.434 60 I N 0.645 121.217 120.570 0.003 0.000 2.202 60 I HA -0.200 3.969 4.170 -0.000 0.000 0.242 60 I C 1.991 178.101 176.117 -0.011 0.000 1.091 60 I CA 0.858 62.161 61.300 0.005 0.000 1.368 60 I CB -0.459 37.550 38.000 0.015 0.000 1.058 60 I HN 0.159 nan 8.210 nan 0.000 0.410 61 L N 0.067 121.274 121.223 -0.027 0.000 2.079 61 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 61 L C 2.553 179.389 176.870 -0.057 0.000 1.081 61 L CA 1.526 56.330 54.840 -0.061 0.000 0.752 61 L CB -1.097 40.927 42.059 -0.058 0.000 0.896 61 L HN 0.178 nan 8.230 nan 0.000 0.433 62 R N -0.218 120.264 120.500 -0.030 0.000 2.159 62 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 62 R C 2.082 178.370 176.300 -0.020 0.000 1.131 62 R CA 1.449 57.536 56.100 -0.022 0.000 0.982 62 R CB -0.185 30.109 30.300 -0.010 0.000 0.868 62 R HN 0.527 nan 8.270 nan 0.000 0.453 63 Q N -1.779 118.013 119.800 -0.015 0.000 2.376 63 Q HA 0.042 4.382 4.340 -0.000 0.000 0.206 63 Q C 1.229 177.232 176.000 0.004 0.000 0.921 63 Q CA 1.387 57.190 55.803 0.000 0.000 0.911 63 Q CB 0.738 29.484 28.738 0.014 0.000 1.032 63 Q HN 0.523 nan 8.270 nan 0.000 0.510 64 T N -2.396 112.139 114.554 -0.032 0.000 2.990 64 T HA 0.235 4.585 4.350 -0.000 0.000 0.249 64 T C 0.770 175.333 174.700 -0.228 0.000 1.039 64 T CA -0.328 61.737 62.100 -0.057 0.000 1.036 64 T CB 0.042 68.868 68.868 -0.070 0.000 0.994 64 T HN -0.023 nan 8.240 nan 0.000 0.489 65 L N 2.457 123.552 121.223 -0.212 0.000 2.525 65 L HA 0.167 4.506 4.340 -0.000 0.000 0.278 65 L C 1.335 178.130 176.870 -0.125 0.000 1.218 65 L CA 0.207 54.914 54.840 -0.223 0.000 0.878 65 L CB 0.515 42.490 42.059 -0.140 0.000 1.127 65 L HN 0.190 nan 8.230 nan 0.000 0.492 66 D N -0.262 120.070 120.400 -0.114 0.000 2.366 66 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 66 D C 1.146 177.425 176.300 -0.035 0.000 1.022 66 D CA 0.679 54.663 54.000 -0.027 0.000 0.868 66 D CB 0.492 41.312 40.800 0.032 0.000 0.953 66 D HN 0.735 nan 8.370 nan 0.000 0.514 67 T N -2.759 111.760 114.554 -0.057 0.000 3.123 67 T HA 0.485 4.835 4.350 -0.000 0.000 0.266 67 T C 0.268 174.922 174.700 -0.076 0.000 1.170 67 T CA -0.730 61.336 62.100 -0.057 0.000 0.978 67 T CB 0.508 69.350 68.868 -0.044 0.000 2.402 67 T HN -0.190 nan 8.240 nan 0.000 0.525 68 R N 0.077 120.536 120.500 -0.068 0.000 2.562 68 R HA 0.531 4.871 4.340 -0.000 0.000 0.298 68 R C -0.512 175.814 176.300 0.043 0.000 0.961 68 R CA -0.626 55.433 56.100 -0.068 0.000 0.881 68 R CB 1.828 32.013 30.300 -0.192 0.000 1.159 68 R HN 0.599 nan 8.270 nan 0.000 0.450 69 M N 2.424 122.058 119.600 0.057 0.000 2.249 69 M HA 0.217 4.696 4.480 -0.000 0.000 0.351 69 M C -0.775 175.618 176.300 0.154 0.000 1.180 69 M CA -0.198 55.143 55.300 0.068 0.000 1.127 69 M CB 0.876 33.494 32.600 0.029 0.000 1.546 69 M HN 0.452 nan 8.290 nan 0.000 0.461 70 N N 5.391 124.164 118.700 0.121 0.000 2.524 70 N HA 0.313 5.052 4.740 -0.000 0.000 0.261 70 N C -2.016 173.530 175.510 0.060 0.000 0.998 70 N CA -0.405 52.726 53.050 0.136 0.000 0.915 70 N CB 1.066 39.592 38.487 0.064 0.000 1.187 70 N HN 0.834 nan 8.380 nan 0.000 0.507 71 L N 2.983 124.243 121.223 0.061 0.000 2.268 71 L HA 0.353 4.693 4.340 -0.000 0.000 0.289 71 L C -0.121 176.756 176.870 0.011 0.000 1.064 71 L CA -0.426 54.436 54.840 0.036 0.000 0.824 71 L CB 0.328 42.408 42.059 0.037 0.000 1.202 71 L HN 0.541 nan 8.230 nan 0.000 0.433 72 E N 6.778 126.966 120.200 -0.020 0.000 2.313 72 E HA 0.469 4.819 4.350 -0.000 0.000 0.276 72 E C -0.417 176.131 176.600 -0.087 0.000 1.031 72 E CA -0.202 56.115 56.400 -0.138 0.000 0.857 72 E CB 1.486 31.006 29.700 -0.299 0.000 1.040 72 E HN 0.548 nan 8.360 nan 0.000 0.408 73 M N -0.650 118.879 119.600 -0.119 0.000 2.732 73 M HA 0.632 5.112 4.480 -0.000 0.000 0.272 73 M C -1.562 174.732 176.300 -0.010 0.000 1.203 73 M CA -1.060 54.248 55.300 0.013 0.000 0.841 73 M CB 1.426 34.053 32.600 0.046 0.000 1.685 73 M HN 0.386 nan 8.290 nan 0.000 0.492 74 A N 1.142 123.995 122.820 0.054 0.000 2.304 74 A HA 0.643 4.963 4.320 -0.000 0.000 0.271 74 A C -0.093 177.509 177.584 0.030 0.000 1.091 74 A CA -0.678 51.384 52.037 0.041 0.000 0.812 74 A CB 0.607 19.643 19.000 0.060 0.000 1.056 74 A HN 0.738 nan 8.150 nan 0.000 0.489 75 V N 2.658 122.588 119.914 0.027 0.000 2.287 75 V HA 0.375 4.494 4.120 -0.000 0.000 0.246 75 V C 0.658 176.765 176.094 0.021 0.000 1.165 75 V CA 0.644 62.958 62.300 0.024 0.000 1.088 75 V CB -0.932 30.906 31.823 0.025 0.000 1.242 75 V HN 1.064 nan 8.190 nan 0.000 0.497 76 T N -0.407 114.159 114.554 0.020 0.000 2.883 76 T HA 0.441 4.791 4.350 -0.000 0.000 0.296 76 T C 0.680 175.388 174.700 0.013 0.000 1.117 76 T CA -0.755 61.354 62.100 0.016 0.000 1.006 76 T CB 2.345 71.223 68.868 0.016 0.000 1.191 76 T HN 0.227 nan 8.240 nan 0.000 0.508 77 E N 0.719 120.925 120.200 0.010 0.000 2.110 77 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 77 E C 1.717 178.322 176.600 0.007 0.000 0.988 77 E CA 1.389 57.794 56.400 0.008 0.000 0.804 77 E CB -0.168 29.535 29.700 0.006 0.000 0.745 77 E HN 0.899 nan 8.360 nan 0.000 0.458 78 E N 0.107 120.311 120.200 0.007 0.000 2.038 78 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 78 E C 1.942 178.548 176.600 0.009 0.000 1.000 78 E CA 1.083 57.486 56.400 0.007 0.000 0.803 78 E CB 0.079 29.782 29.700 0.005 0.000 0.750 78 E HN 0.081 nan 8.360 nan 0.000 0.448 79 M N 0.412 120.021 119.600 0.014 0.000 2.229 79 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 79 M C 2.412 178.720 176.300 0.015 0.000 1.063 79 M CA 1.014 56.325 55.300 0.018 0.000 1.114 79 M CB -0.747 31.869 32.600 0.027 0.000 1.387 79 M HN 0.232 nan 8.290 nan 0.000 0.420 80 L N -0.395 120.836 121.223 0.012 0.000 2.093 80 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 80 L C 2.658 179.531 176.870 0.005 0.000 1.085 80 L CA 1.057 55.903 54.840 0.009 0.000 0.755 80 L CB -0.834 41.230 42.059 0.008 0.000 0.904 80 L HN 0.252 nan 8.230 nan 0.000 0.435 81 A N 0.101 122.924 122.820 0.005 0.000 1.929 81 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 81 A C 2.179 179.764 177.584 0.002 0.000 1.176 81 A CA 1.143 53.182 52.037 0.002 0.000 0.628 81 A CB -0.442 18.559 19.000 0.002 0.000 0.816 81 A HN 0.329 nan 8.150 nan 0.000 0.444 82 I N -0.354 120.219 120.570 0.005 0.000 2.233 82 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 82 I C 2.985 179.105 176.117 0.005 0.000 1.093 82 I CA 0.928 62.231 61.300 0.006 0.000 1.380 82 I CB -0.347 37.659 38.000 0.009 0.000 1.067 82 I HN 0.336 nan 8.210 nan 0.000 0.413 83 A N 0.564 123.388 122.820 0.007 0.000 1.883 83 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 83 A C 2.433 180.014 177.584 -0.005 0.000 1.186 83 A CA 1.967 54.007 52.037 0.004 0.000 0.624 83 A CB -1.077 17.927 19.000 0.007 0.000 0.822 83 A HN 0.241 nan 8.150 nan 0.000 0.444 84 V N 0.008 119.919 119.914 -0.005 0.000 2.407 84 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 84 V C 2.611 178.699 176.094 -0.011 0.000 1.055 84 V CA 2.491 64.785 62.300 -0.011 0.000 1.049 84 V CB -0.681 31.137 31.823 -0.008 0.000 0.662 84 V HN 0.753 nan 8.190 nan 0.000 0.455 85 E N 0.350 120.546 120.200 -0.007 0.000 2.107 85 E HA -0.153 4.196 4.350 -0.000 0.000 0.191 85 E C 2.150 178.746 176.600 -0.007 0.000 0.982 85 E CA 1.880 58.276 56.400 -0.006 0.000 0.809 85 E CB -0.375 29.323 29.700 -0.003 0.000 0.756 85 E HN 0.580 nan 8.360 nan 0.000 0.459 86 T N 0.502 115.053 114.554 -0.006 0.000 2.904 86 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 86 T C 0.286 174.979 174.700 -0.012 0.000 1.059 86 T CA 0.836 62.933 62.100 -0.005 0.000 1.137 86 T CB -0.197 68.671 68.868 -0.000 0.000 0.879 86 T HN 0.198 nan 8.240 nan 0.000 0.467 87 K N 1.023 121.412 120.400 -0.019 0.000 3.257 87 K HA -0.122 4.198 4.320 -0.000 0.000 0.270 87 K C -2.701 173.877 176.600 -0.038 0.000 0.984 87 K CA -0.043 56.224 56.287 -0.034 0.000 0.739 87 K CB -1.112 31.367 32.500 -0.035 0.000 1.351 87 K HN 0.405 nan 8.250 nan 0.000 0.463 88 P HA -0.053 nan 4.420 nan 0.000 0.272 88 P C 0.413 177.679 177.300 -0.058 0.000 1.230 88 P CA 0.106 63.200 63.100 -0.010 0.000 0.788 88 P CB 0.750 32.460 31.700 0.017 0.000 0.949 89 H N 0.764 119.729 119.070 -0.174 0.000 2.353 89 H HA 0.052 4.608 4.556 -0.000 0.000 0.300 89 H C 0.151 175.125 175.328 -0.591 0.000 1.090 89 H CA 1.666 57.468 56.048 -0.409 0.000 1.327 89 H CB -0.150 29.306 29.762 -0.510 0.000 1.383 89 H HN 0.300 nan 8.280 nan 0.000 0.508 90 F N -1.802 118.175 119.950 0.044 0.000 2.598 90 F HA 0.449 4.976 4.527 -0.000 0.000 0.327 90 F C -0.678 175.097 175.800 -0.042 0.000 1.057 90 F CA -0.996 56.979 58.000 -0.043 0.000 0.957 90 F CB 1.671 40.626 39.000 -0.074 0.000 1.278 90 F HN -0.102 nan 8.300 nan 0.000 0.484 91 C N 1.784 121.188 119.300 0.173 0.000 2.642 91 C HA 0.595 5.055 4.460 -0.000 0.000 0.344 91 C C -1.065 173.963 174.990 0.063 0.000 1.110 91 C CA -1.026 58.041 59.018 0.082 0.000 1.298 91 C CB 0.221 27.989 27.740 0.047 0.000 1.827 91 C HN 0.938 nan 8.230 nan 0.000 0.467 92 C N 7.799 127.114 119.300 0.026 0.000 2.301 92 C HA 0.623 5.083 4.460 -0.000 0.000 0.323 92 C C -0.298 174.686 174.990 -0.011 0.000 1.265 92 C CA -0.605 58.423 59.018 0.016 0.000 1.503 92 C CB -0.785 26.951 27.740 -0.007 0.000 2.195 92 C HN 0.854 nan 8.230 nan 0.000 0.477 93 L N 7.422 128.663 121.223 0.029 0.000 2.319 93 L HA 0.575 4.915 4.340 -0.000 0.000 0.280 93 L C 0.305 177.194 176.870 0.031 0.000 1.099 93 L CA -0.052 54.799 54.840 0.019 0.000 0.828 93 L CB 0.679 42.762 42.059 0.041 0.000 1.150 93 L HN 0.640 nan 8.230 nan 0.000 0.442 94 V N 1.850 121.739 119.914 -0.042 0.000 3.040 94 V HA 0.712 4.831 4.120 -0.000 0.000 0.312 94 V C -2.628 173.463 176.094 -0.006 0.000 1.115 94 V CA -2.232 60.036 62.300 -0.053 0.000 0.998 94 V CB 1.978 33.605 31.823 -0.326 0.000 1.042 94 V HN 0.534 nan 8.190 nan 0.000 0.433 95 P HA 0.485 nan 4.420 nan 0.000 0.284 95 P C -0.530 176.799 177.300 0.049 0.000 1.253 95 P CA -0.004 63.129 63.100 0.055 0.000 0.800 95 P CB 2.028 33.779 31.700 0.084 0.000 0.961 96 E N 0.905 121.138 120.200 0.054 0.000 2.639 96 E HA 0.141 4.491 4.350 -0.000 0.000 0.225 96 E C -0.027 176.595 176.600 0.037 0.000 0.921 96 E CA 0.018 56.453 56.400 0.058 0.000 1.184 96 E CB 0.712 30.454 29.700 0.072 0.000 1.160 96 E HN 0.435 nan 8.360 nan 0.000 0.547 97 K N 0.061 120.482 120.400 0.035 0.000 2.443 97 K HA 0.401 4.720 4.320 -0.000 0.000 0.251 97 K C 0.281 176.899 176.600 0.031 0.000 0.972 97 K CA -0.705 55.599 56.287 0.027 0.000 0.833 97 K CB 2.303 34.816 32.500 0.022 0.000 1.317 97 K HN -0.176 nan 8.250 nan 0.000 0.441 98 R N 0.849 121.365 120.500 0.026 0.000 2.096 98 R HA -0.185 4.154 4.340 -0.000 0.000 0.240 98 R C 1.310 177.627 176.300 0.027 0.000 1.139 98 R CA 1.834 57.950 56.100 0.027 0.000 0.952 98 R CB 0.118 30.431 30.300 0.022 0.000 0.854 98 R HN 0.481 nan 8.270 nan 0.000 0.436 99 Q N 0.229 120.043 119.800 0.023 0.000 2.439 99 Q HA -0.149 4.191 4.340 -0.000 0.000 0.211 99 Q C 0.974 176.990 176.000 0.026 0.000 0.978 99 Q CA 1.338 57.154 55.803 0.022 0.000 0.897 99 Q CB 0.157 28.906 28.738 0.018 0.000 0.956 99 Q HN 0.632 nan 8.270 nan 0.000 0.483 100 E N -0.347 119.872 120.200 0.031 0.000 2.489 100 E HA 0.119 4.469 4.350 -0.000 0.000 0.204 100 E C 0.012 176.640 176.600 0.046 0.000 1.006 100 E CA -0.054 56.369 56.400 0.037 0.000 0.936 100 E CB 0.949 30.672 29.700 0.039 0.000 1.002 100 E HN -0.036 nan 8.360 nan 0.000 0.488 101 V N 1.763 121.705 119.914 0.047 0.000 2.630 101 V HA 0.253 4.373 4.120 -0.000 0.000 0.305 101 V C 0.624 176.747 176.094 0.049 0.000 1.046 101 V CA -0.926 61.409 62.300 0.058 0.000 0.934 101 V CB 1.545 33.407 31.823 0.067 0.000 1.003 101 V HN 0.173 nan 8.190 nan 0.000 0.451 102 T N -0.415 114.170 114.554 0.052 0.000 2.810 102 T HA 0.172 4.522 4.350 -0.000 0.000 0.277 102 T C 1.172 175.901 174.700 0.048 0.000 0.973 102 T CA 0.222 62.346 62.100 0.041 0.000 0.949 102 T CB 0.983 69.869 68.868 0.031 0.000 1.075 102 T HN 0.628 nan 8.240 nan 0.000 0.537 103 T N -0.102 114.473 114.554 0.036 0.000 2.833 103 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 103 T C 1.707 176.436 174.700 0.048 0.000 1.054 103 T CA 1.591 63.712 62.100 0.036 0.000 1.135 103 T CB -0.339 68.542 68.868 0.022 0.000 0.869 103 T HN 0.816 nan 8.240 nan 0.000 0.466 104 E N 0.112 120.341 120.200 0.049 0.000 2.216 104 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 104 E C 1.646 178.343 176.600 0.161 0.000 0.988 104 E CA 0.781 57.216 56.400 0.059 0.000 0.834 104 E CB -0.014 29.697 29.700 0.019 0.000 0.772 104 E HN 0.533 nan 8.360 nan 0.000 0.479 105 G N -0.351 108.549 108.800 0.167 0.000 2.296 105 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.188 105 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.188 105 G C 0.425 175.426 174.900 0.169 0.000 1.000 105 G CA -0.159 45.063 45.100 0.204 0.000 0.672 105 G HN 0.537 nan 8.290 nan 0.000 0.483 106 G N -0.268 108.596 108.800 0.107 0.000 2.616 106 G HA2 0.607 4.567 3.960 -0.000 0.000 0.268 106 G HA3 0.607 4.567 3.960 -0.000 0.000 0.268 106 G C 0.117 175.057 174.900 0.068 0.000 1.213 106 G CA -0.093 44.978 45.100 -0.048 0.000 0.926 106 G HN 0.974 nan 8.290 nan 0.000 0.523 107 L N -0.137 121.140 121.223 0.090 0.000 2.416 107 L HA 0.264 4.604 4.340 -0.000 0.000 0.272 107 L C 0.070 176.966 176.870 0.043 0.000 1.161 107 L CA -0.444 54.453 54.840 0.095 0.000 0.845 107 L CB 1.182 43.309 42.059 0.114 0.000 1.119 107 L HN 0.397 nan 8.230 nan 0.000 0.464 108 D N 3.694 124.119 120.400 0.042 0.000 2.483 108 D HA 0.103 4.743 4.640 -0.000 0.000 0.220 108 D C 0.843 177.160 176.300 0.027 0.000 1.173 108 D CA 0.027 54.044 54.000 0.029 0.000 0.964 108 D CB 0.522 41.339 40.800 0.028 0.000 1.046 108 D HN 0.415 nan 8.370 nan 0.000 0.517 109 V N 3.326 123.254 119.914 0.023 0.000 2.346 109 V HA -0.109 4.011 4.120 -0.000 0.000 0.244 109 V C 2.487 178.593 176.094 0.020 0.000 1.037 109 V CA 1.584 63.898 62.300 0.024 0.000 1.029 109 V CB -0.637 31.200 31.823 0.023 0.000 0.663 109 V HN 0.592 nan 8.190 nan 0.000 0.454 110 A N 0.728 123.559 122.820 0.018 0.000 1.978 110 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 110 A C 2.239 179.832 177.584 0.015 0.000 1.170 110 A CA 1.925 53.973 52.037 0.017 0.000 0.636 110 A CB -0.950 18.060 19.000 0.016 0.000 0.810 110 A HN 0.563 nan 8.150 nan 0.000 0.448 111 G N -1.744 107.066 108.800 0.016 0.000 2.880 111 G HA2 0.188 4.148 3.960 -0.000 0.000 0.209 111 G HA3 0.188 4.148 3.960 -0.000 0.000 0.209 111 G C 0.776 175.685 174.900 0.016 0.000 1.157 111 G CA 0.334 45.443 45.100 0.015 0.000 0.779 111 G HN 0.607 nan 8.290 nan 0.000 0.539 112 Q N -0.276 119.534 119.800 0.017 0.000 2.563 112 Q HA 0.301 4.641 4.340 -0.000 0.000 0.367 112 Q C 1.148 177.158 176.000 0.017 0.000 0.845 112 Q CA -0.467 55.346 55.803 0.017 0.000 1.077 112 Q CB 0.838 29.588 28.738 0.020 0.000 1.409 112 Q HN 0.230 nan 8.270 nan 0.000 0.396 113 R N 0.637 121.146 120.500 0.015 0.000 2.097 113 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 113 R C 1.025 177.333 176.300 0.013 0.000 1.135 113 R CA 2.014 58.122 56.100 0.014 0.000 0.934 113 R CB 0.050 30.358 30.300 0.012 0.000 0.846 113 R HN 0.345 nan 8.270 nan 0.000 0.431 114 D N 0.184 120.591 120.400 0.011 0.000 2.104 114 D HA -0.182 4.457 4.640 -0.000 0.000 0.194 114 D C 1.718 178.024 176.300 0.011 0.000 0.994 114 D CA 1.171 55.177 54.000 0.010 0.000 0.830 114 D CB -0.204 40.602 40.800 0.009 0.000 0.959 114 D HN 0.187 nan 8.370 nan 0.000 0.452 115 K N -0.014 120.394 120.400 0.013 0.000 2.032 115 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 115 K C 1.994 178.604 176.600 0.016 0.000 1.048 115 K CA 1.094 57.390 56.287 0.014 0.000 0.927 115 K CB 0.025 32.535 32.500 0.016 0.000 0.712 115 K HN -0.010 nan 8.250 nan 0.000 0.441 116 M N 0.491 120.102 119.600 0.019 0.000 2.175 116 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 116 M C 2.200 178.512 176.300 0.019 0.000 1.063 116 M CA 1.366 56.679 55.300 0.022 0.000 1.119 116 M CB -1.040 31.575 32.600 0.025 0.000 1.377 116 M HN 0.224 nan 8.290 nan 0.000 0.415 117 R N 0.646 121.155 120.500 0.016 0.000 2.083 117 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 117 R C 1.840 178.147 176.300 0.012 0.000 1.137 117 R CA 2.292 58.400 56.100 0.013 0.000 0.951 117 R CB -0.280 30.026 30.300 0.010 0.000 0.851 117 R HN 0.357 nan 8.270 nan 0.000 0.434 118 D N -0.267 120.139 120.400 0.011 0.000 2.097 118 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 118 D C 1.785 178.091 176.300 0.010 0.000 0.989 118 D CA 1.722 55.727 54.000 0.009 0.000 0.827 118 D CB -0.071 40.734 40.800 0.009 0.000 0.966 118 D HN 0.357 nan 8.370 nan 0.000 0.456 119 A N -0.171 122.657 122.820 0.013 0.000 1.865 119 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 119 A C 2.641 180.235 177.584 0.016 0.000 1.191 119 A CA 1.760 53.806 52.037 0.015 0.000 0.623 119 A CB -1.207 17.805 19.000 0.020 0.000 0.826 119 A HN 0.537 nan 8.150 nan 0.000 0.444 120 C N -0.651 118.661 119.300 0.020 0.000 2.413 120 C HA -0.089 4.371 4.460 -0.000 0.000 0.276 120 C C 2.732 177.731 174.990 0.015 0.000 1.248 120 C CA 1.355 60.387 59.018 0.023 0.000 1.742 120 C CB -1.003 26.754 27.740 0.028 0.000 2.017 120 C HN 0.708 nan 8.230 nan 0.000 0.481 121 K N 0.910 121.316 120.400 0.011 0.000 2.057 121 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 121 K C 2.358 178.959 176.600 0.001 0.000 1.050 121 K CA 1.399 57.690 56.287 0.005 0.000 0.935 121 K CB -0.311 32.191 32.500 0.004 0.000 0.715 121 K HN 0.427 nan 8.250 nan 0.000 0.439 122 R N 0.685 121.186 120.500 0.002 0.000 2.083 122 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 122 R C 2.375 178.672 176.300 -0.005 0.000 1.137 122 R CA 1.505 57.605 56.100 -0.001 0.000 0.951 122 R CB -0.239 30.062 30.300 0.002 0.000 0.851 122 R HN 0.206 nan 8.270 nan 0.000 0.434 123 L N -0.075 121.147 121.223 -0.002 0.000 2.109 123 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 123 L C 2.711 179.570 176.870 -0.018 0.000 1.086 123 L CA 1.027 55.862 54.840 -0.008 0.000 0.760 123 L CB -0.543 41.518 42.059 0.002 0.000 0.910 123 L HN 0.314 nan 8.230 nan 0.000 0.437 124 A N 0.122 122.937 122.820 -0.009 0.000 1.902 124 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 124 A C 1.879 179.448 177.584 -0.025 0.000 1.181 124 A CA 2.013 54.041 52.037 -0.015 0.000 0.623 124 A CB -0.506 18.494 19.000 -0.001 0.000 0.818 124 A HN 0.350 nan 8.150 nan 0.000 0.443 125 D N -0.016 120.373 120.400 -0.019 0.000 2.219 125 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 125 D C 1.812 178.095 176.300 -0.028 0.000 0.970 125 D CA 1.256 55.244 54.000 -0.021 0.000 0.851 125 D CB -0.259 40.532 40.800 -0.014 0.000 0.943 125 D HN 0.454 nan 8.370 nan 0.000 0.488 126 A N -0.295 122.506 122.820 -0.032 0.000 2.238 126 A HA 0.424 4.744 4.320 -0.000 0.000 0.208 126 A C 1.654 179.202 177.584 -0.060 0.000 1.177 126 A CA 0.867 52.881 52.037 -0.038 0.000 0.804 126 A CB -0.206 18.774 19.000 -0.032 0.000 0.823 126 A HN 0.218 nan 8.150 nan 0.000 0.482 127 G N -0.826 107.932 108.800 -0.071 0.000 2.132 127 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.228 127 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.228 127 G C -0.079 174.718 174.900 -0.171 0.000 1.000 127 G CA 0.226 45.260 45.100 -0.110 0.000 0.693 127 G HN 0.468 nan 8.290 nan 0.000 0.515 128 I N 0.493 120.983 120.570 -0.133 0.000 2.354 128 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 128 I C 0.549 176.601 176.117 -0.107 0.000 0.989 128 I CA -0.664 60.543 61.300 -0.155 0.000 1.188 128 I CB 1.611 39.561 38.000 -0.083 0.000 1.342 128 I HN 0.059 nan 8.210 nan 0.000 0.457 129 Q N 4.895 124.606 119.800 -0.149 0.000 2.314 129 Q HA 0.356 4.696 4.340 -0.000 0.000 0.257 129 Q C -0.829 175.251 176.000 0.133 0.000 0.975 129 Q CA -0.414 55.402 55.803 0.022 0.000 0.933 129 Q CB 1.727 30.493 28.738 0.047 0.000 1.195 129 Q HN 0.436 nan 8.270 nan 0.000 0.426 130 V N 2.114 122.108 119.914 0.132 0.000 2.567 130 V HA 0.361 4.481 4.120 -0.000 0.000 0.289 130 V C 0.033 176.231 176.094 0.173 0.000 1.049 130 V CA -0.339 62.036 62.300 0.126 0.000 0.969 130 V CB 1.686 33.561 31.823 0.087 0.000 0.995 130 V HN 0.689 nan 8.190 nan 0.000 0.471 131 S N 4.514 120.294 115.700 0.134 0.000 2.513 131 S HA 0.762 5.232 4.470 -0.000 0.000 0.299 131 S C -1.095 173.580 174.600 0.124 0.000 1.087 131 S CA -0.678 57.619 58.200 0.162 0.000 1.012 131 S CB 1.052 64.317 63.200 0.109 0.000 1.044 131 S HN 0.557 nan 8.310 nan 0.000 0.485 132 L N 4.255 125.553 121.223 0.125 0.000 2.325 132 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 132 L C -0.723 176.219 176.870 0.120 0.000 1.004 132 L CA -0.744 54.161 54.840 0.107 0.000 0.823 132 L CB 1.377 43.478 42.059 0.071 0.000 1.236 132 L HN 0.730 nan 8.230 nan 0.000 0.415 133 F N 6.606 126.554 119.950 -0.003 0.000 2.468 133 F HA 0.474 5.000 4.527 -0.000 0.000 0.356 133 F C 0.097 175.888 175.800 -0.014 0.000 1.167 133 F CA -0.451 57.538 58.000 -0.019 0.000 1.135 133 F CB 0.175 39.137 39.000 -0.064 0.000 1.197 133 F HN 0.327 nan 8.300 nan 0.000 0.569 134 I N 2.032 122.337 120.570 -0.442 0.000 3.042 134 I HA 0.534 4.704 4.170 -0.000 0.000 0.310 134 I C -0.939 174.977 176.117 -0.335 0.000 1.117 134 I CA -1.194 59.912 61.300 -0.322 0.000 1.003 134 I CB 1.836 39.767 38.000 -0.115 0.000 1.228 134 I HN 0.197 nan 8.210 nan 0.000 0.443 135 D N 2.289 122.578 120.400 -0.185 0.000 2.358 135 D HA 0.253 4.893 4.640 -0.000 0.000 0.244 135 D C 0.172 176.424 176.300 -0.080 0.000 1.163 135 D CA -0.163 53.769 54.000 -0.113 0.000 0.945 135 D CB 1.460 42.226 40.800 -0.057 0.000 1.152 135 D HN 0.747 nan 8.370 nan 0.000 0.451 136 A N 1.313 124.093 122.820 -0.067 0.000 3.048 136 A HA 0.121 4.441 4.320 -0.000 0.000 0.264 136 A C -0.088 177.476 177.584 -0.034 0.000 1.796 136 A CA -0.082 51.931 52.037 -0.041 0.000 1.445 136 A CB -0.732 18.242 19.000 -0.045 0.000 1.074 136 A HN 0.406 nan 8.150 nan 0.000 0.621 137 D N 0.157 120.544 120.400 -0.022 0.000 2.502 137 D HA 0.171 4.811 4.640 -0.000 0.000 0.249 137 D C 0.199 176.493 176.300 -0.011 0.000 1.092 137 D CA -0.401 53.583 54.000 -0.028 0.000 0.839 137 D CB 0.960 41.746 40.800 -0.024 0.000 1.264 137 D HN 0.371 nan 8.370 nan 0.000 0.511 138 E N 3.423 123.574 120.200 -0.081 0.000 2.676 138 E HA 0.027 4.377 4.350 -0.000 0.000 0.318 138 E C -0.092 176.477 176.600 -0.051 0.000 1.514 138 E CA 0.356 56.664 56.400 -0.154 0.000 1.667 138 E CB 0.243 29.687 29.700 -0.426 0.000 1.336 138 E HN 0.570 nan 8.360 nan 0.000 0.492 139 E N -0.186 120.033 120.200 0.031 0.000 2.447 139 E HA -0.043 4.307 4.350 -0.000 0.000 0.244 139 E C 1.238 177.869 176.600 0.050 0.000 1.098 139 E CA -0.040 56.382 56.400 0.036 0.000 1.724 139 E CB -0.067 29.636 29.700 0.004 0.000 3.247 139 E HN 0.087 nan 8.360 nan 0.000 1.055 140 Q N 0.494 120.316 119.800 0.037 0.000 2.172 140 Q HA -0.003 4.336 4.340 -0.000 0.000 0.200 140 Q C 2.156 178.183 176.000 0.046 0.000 0.964 140 Q CA 1.285 57.105 55.803 0.028 0.000 0.855 140 Q CB -0.056 28.685 28.738 0.005 0.000 0.918 140 Q HN 0.425 nan 8.270 nan 0.000 0.444 141 I N 1.240 121.861 120.570 0.086 0.000 2.179 141 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 141 I C 1.859 178.024 176.117 0.080 0.000 1.088 141 I CA 1.644 63.007 61.300 0.104 0.000 1.357 141 I CB -0.079 38.068 38.000 0.245 0.000 1.051 141 I HN 0.000 nan 8.210 nan 0.000 0.409 142 K N 0.574 121.059 120.400 0.142 0.000 2.057 142 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 142 K C 2.189 178.812 176.600 0.039 0.000 1.049 142 K CA 1.456 57.796 56.287 0.090 0.000 0.931 142 K CB -0.452 32.126 32.500 0.130 0.000 0.714 142 K HN 0.489 nan 8.250 nan 0.000 0.440 143 A N 1.641 124.486 122.820 0.041 0.000 1.902 143 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 143 A C 2.396 179.991 177.584 0.017 0.000 1.181 143 A CA 1.914 53.966 52.037 0.026 0.000 0.623 143 A CB -0.733 18.282 19.000 0.025 0.000 0.818 143 A HN 0.343 nan 8.150 nan 0.000 0.443 144 A N -0.143 122.686 122.820 0.016 0.000 1.908 144 A HA 0.107 4.426 4.320 -0.000 0.000 0.218 144 A C 2.516 180.099 177.584 -0.002 0.000 1.181 144 A CA 2.330 54.374 52.037 0.011 0.000 0.627 144 A CB -1.051 17.955 19.000 0.009 0.000 0.818 144 A HN 1.056 nan 8.150 nan 0.000 0.445 145 A N 0.805 123.612 122.820 -0.021 0.000 1.841 145 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 145 A C 1.967 179.538 177.584 -0.022 0.000 1.195 145 A CA 1.738 53.751 52.037 -0.039 0.000 0.611 145 A CB -0.814 18.142 19.000 -0.074 0.000 0.835 145 A HN 0.772 nan 8.150 nan 0.000 0.443 146 E N -0.453 119.739 120.200 -0.013 0.000 2.331 146 E HA -0.108 4.241 4.350 -0.000 0.000 0.199 146 E C 1.439 178.039 176.600 0.000 0.000 1.008 146 E CA 1.292 57.688 56.400 -0.006 0.000 0.843 146 E CB -0.353 29.348 29.700 0.001 0.000 0.761 146 E HN 0.279 nan 8.360 nan 0.000 0.507 147 V N 0.271 120.188 119.914 0.004 0.000 3.406 147 V HA 0.144 4.264 4.120 -0.000 0.000 0.263 147 V C 1.451 177.552 176.094 0.011 0.000 1.172 147 V CA 1.308 63.614 62.300 0.010 0.000 1.140 147 V CB 0.097 31.930 31.823 0.016 0.000 0.784 147 V HN 0.650 nan 8.190 nan 0.000 0.467 148 G N -0.271 108.533 108.800 0.007 0.000 2.195 148 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.224 148 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.224 148 G C 0.381 175.296 174.900 0.024 0.000 0.990 148 G CA 0.128 45.234 45.100 0.010 0.000 0.639 148 G HN 1.293 nan 8.290 nan 0.000 0.514 149 A N 1.346 124.186 122.820 0.034 0.000 2.492 149 A HA 0.607 4.927 4.320 -0.000 0.000 0.254 149 A C 0.039 177.664 177.584 0.068 0.000 1.091 149 A CA -0.022 52.055 52.037 0.066 0.000 0.768 149 A CB 0.512 19.556 19.000 0.073 0.000 1.028 149 A HN 0.202 nan 8.150 nan 0.000 0.498 150 P HA 0.030 nan 4.420 nan 0.000 0.224 150 P C -0.115 177.199 177.300 0.022 0.000 1.157 150 P CA 0.911 64.067 63.100 0.092 0.000 0.799 150 P CB 0.173 31.996 31.700 0.206 0.000 0.809 151 F N 0.615 120.574 119.950 0.015 0.000 2.579 151 F HA 0.521 5.048 4.527 -0.000 0.000 0.324 151 F C 0.652 176.456 175.800 0.007 0.000 1.058 151 F CA -1.249 56.755 58.000 0.006 0.000 0.944 151 F CB 1.752 40.763 39.000 0.018 0.000 1.245 151 F HN -0.270 nan 8.300 nan 0.000 0.477 152 I N -0.993 119.686 120.570 0.181 0.000 2.865 152 I HA 0.652 4.821 4.170 -0.000 0.000 0.302 152 I C -1.560 174.633 176.117 0.127 0.000 1.140 152 I CA -0.758 60.608 61.300 0.109 0.000 1.021 152 I CB 2.481 40.498 38.000 0.029 0.000 1.233 152 I HN 0.631 nan 8.210 nan 0.000 0.427 153 E N 5.434 125.692 120.200 0.098 0.000 2.185 153 E HA 0.407 4.757 4.350 -0.000 0.000 0.261 153 E C -1.175 175.420 176.600 -0.008 0.000 0.879 153 E CA -0.846 55.621 56.400 0.111 0.000 0.756 153 E CB 1.424 31.254 29.700 0.217 0.000 1.152 153 E HN 0.563 nan 8.360 nan 0.000 0.416 154 I N 4.089 124.656 120.570 -0.006 0.000 2.556 154 I HA -0.006 4.164 4.170 -0.000 0.000 0.284 154 I C 0.641 176.729 176.117 -0.047 0.000 1.114 154 I CA 0.184 61.445 61.300 -0.065 0.000 1.418 154 I CB 0.286 38.271 38.000 -0.026 0.000 1.394 154 I HN 0.690 nan 8.210 nan 0.000 0.552 155 H N 5.915 124.774 119.070 -0.352 0.000 3.089 155 H HA 0.089 4.644 4.556 -0.000 0.000 0.262 155 H C 0.597 175.884 175.328 -0.068 0.000 1.160 155 H CA -0.284 55.579 56.048 -0.309 0.000 1.482 155 H CB 0.607 30.045 29.762 -0.540 0.000 1.511 155 H HN 0.707 nan 8.280 nan 0.000 0.483 156 T N 1.095 115.782 114.554 0.223 0.000 3.278 156 T HA 0.099 4.448 4.350 -0.000 0.000 0.251 156 T C 1.909 176.704 174.700 0.158 0.000 1.039 156 T CA 0.000 62.192 62.100 0.154 0.000 0.935 156 T CB 0.298 69.293 68.868 0.213 0.000 1.034 156 T HN 0.660 nan 8.240 nan 0.000 0.575 157 G N 0.906 109.664 108.800 -0.071 0.000 2.440 157 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 157 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 157 G C 1.653 176.519 174.900 -0.056 0.000 1.154 157 G CA 0.964 46.056 45.100 -0.012 0.000 0.767 157 G HN 0.640 nan 8.290 nan 0.000 0.552 158 C N -0.762 118.432 119.300 -0.177 0.000 2.440 158 C HA -0.001 4.459 4.460 -0.000 0.000 0.278 158 C C 2.411 177.410 174.990 0.015 0.000 1.295 158 C CA 0.671 59.647 59.018 -0.070 0.000 1.738 158 C CB -1.165 26.524 27.740 -0.085 0.000 1.987 158 C HN 0.586 nan 8.230 nan 0.000 0.492 159 Y N 2.285 122.554 120.300 -0.052 0.000 2.181 159 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 159 Y C 2.434 178.344 175.900 0.016 0.000 1.146 159 Y CA 1.647 59.740 58.100 -0.012 0.000 1.164 159 Y CB -0.421 38.037 38.460 -0.004 0.000 0.982 159 Y HN 0.205 nan 8.280 nan 0.000 0.515 160 A N 0.028 122.805 122.820 -0.070 0.000 2.019 160 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 160 A C 1.673 179.188 177.584 -0.114 0.000 1.164 160 A CA 1.865 53.827 52.037 -0.125 0.000 0.644 160 A CB -0.582 18.468 19.000 0.084 0.000 0.805 160 A HN 0.595 nan 8.150 nan 0.000 0.449 161 D N 0.101 120.463 120.400 -0.064 0.000 2.323 161 D HA 0.204 4.844 4.640 -0.000 0.000 0.209 161 D C 0.959 177.217 176.300 -0.069 0.000 0.973 161 D CA 0.814 54.788 54.000 -0.044 0.000 0.874 161 D CB -0.329 40.465 40.800 -0.010 0.000 0.930 161 D HN 0.396 nan 8.370 nan 0.000 0.521 162 A N 1.746 124.501 122.820 -0.108 0.000 2.522 162 A HA 0.037 4.357 4.320 -0.000 0.000 0.256 162 A C 1.408 178.934 177.584 -0.097 0.000 1.086 162 A CA 0.053 52.036 52.037 -0.091 0.000 0.763 162 A CB 0.234 19.179 19.000 -0.092 0.000 1.024 162 A HN 0.169 nan 8.150 nan 0.000 0.502 163 K N 1.948 122.314 120.400 -0.058 0.000 2.287 163 K HA 0.050 4.370 4.320 -0.000 0.000 0.199 163 K C 0.732 177.310 176.600 -0.037 0.000 1.061 163 K CA 0.979 57.237 56.287 -0.049 0.000 0.976 163 K CB -0.441 32.038 32.500 -0.034 0.000 0.898 163 K HN 0.680 nan 8.250 nan 0.000 0.492 164 T N -0.131 114.407 114.554 -0.026 0.000 2.913 164 T HA 0.124 4.473 4.350 -0.000 0.000 0.287 164 T C 0.445 175.140 174.700 -0.009 0.000 1.008 164 T CA -0.492 61.599 62.100 -0.015 0.000 1.067 164 T CB 1.365 70.227 68.868 -0.009 0.000 0.996 164 T HN -0.071 nan 8.240 nan 0.000 0.513 165 D N 1.613 122.012 120.400 -0.001 0.000 2.133 165 D HA -0.093 4.547 4.640 -0.000 0.000 0.195 165 D C 2.293 178.602 176.300 0.016 0.000 0.997 165 D CA 1.878 55.884 54.000 0.010 0.000 0.840 165 D CB -0.670 40.137 40.800 0.012 0.000 0.947 165 D HN 0.784 nan 8.370 nan 0.000 0.452 166 A N 0.747 123.574 122.820 0.010 0.000 1.902 166 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 166 A C 2.064 179.658 177.584 0.016 0.000 1.181 166 A CA 1.652 53.696 52.037 0.012 0.000 0.623 166 A CB -0.530 18.474 19.000 0.007 0.000 0.818 166 A HN 0.253 nan 8.150 nan 0.000 0.443 167 E N -0.320 119.886 120.200 0.009 0.000 2.106 167 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 167 E C 2.310 178.927 176.600 0.028 0.000 0.984 167 E CA 1.221 57.627 56.400 0.010 0.000 0.806 167 E CB -0.218 29.478 29.700 -0.006 0.000 0.750 167 E HN 0.719 nan 8.360 nan 0.000 0.458 168 Q N 0.533 120.347 119.800 0.023 0.000 2.050 168 Q HA -0.161 4.178 4.340 -0.000 0.000 0.202 168 Q C 2.380 178.466 176.000 0.143 0.000 0.980 168 Q CA 1.386 57.226 55.803 0.063 0.000 0.840 168 Q CB -0.268 28.487 28.738 0.028 0.000 0.898 168 Q HN 0.243 nan 8.270 nan 0.000 0.424 169 A N 1.189 124.062 122.820 0.089 0.000 1.908 169 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 169 A C 2.045 179.665 177.584 0.061 0.000 1.181 169 A CA 1.807 53.888 52.037 0.074 0.000 0.627 169 A CB -0.637 18.390 19.000 0.045 0.000 0.818 169 A HN 0.433 nan 8.150 nan 0.000 0.445 170 Q N -0.892 118.938 119.800 0.051 0.000 2.046 170 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 170 Q C 1.822 177.848 176.000 0.045 0.000 0.975 170 Q CA 1.568 57.392 55.803 0.034 0.000 0.836 170 Q CB -0.120 28.631 28.738 0.022 0.000 0.896 170 Q HN 0.588 nan 8.270 nan 0.000 0.428 171 E N 0.826 121.075 120.200 0.081 0.000 2.106 171 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 171 E C 2.063 178.719 176.600 0.094 0.000 0.984 171 E CA 0.565 57.026 56.400 0.103 0.000 0.806 171 E CB -0.329 29.469 29.700 0.164 0.000 0.750 171 E HN 0.430 nan 8.360 nan 0.000 0.458 172 L N 0.571 121.871 121.223 0.129 0.000 1.994 172 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 172 L C 2.317 179.161 176.870 -0.043 0.000 1.071 172 L CA 1.626 56.449 54.840 -0.029 0.000 0.745 172 L CB -0.380 41.697 42.059 0.030 0.000 0.892 172 L HN 0.085 nan 8.230 nan 0.000 0.431 173 A N 0.027 122.845 122.820 -0.004 0.000 1.917 173 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 173 A C 2.361 179.932 177.584 -0.021 0.000 1.182 173 A CA 2.155 54.185 52.037 -0.012 0.000 0.633 173 A CB -0.733 18.266 19.000 -0.001 0.000 0.819 173 A HN 0.552 nan 8.150 nan 0.000 0.448 174 R N -0.514 119.976 120.500 -0.017 0.000 2.073 174 R HA -0.122 4.217 4.340 -0.000 0.000 0.234 174 R C 1.877 178.156 176.300 -0.035 0.000 1.134 174 R CA 1.814 57.900 56.100 -0.025 0.000 0.952 174 R CB -0.294 29.995 30.300 -0.019 0.000 0.850 174 R HN 0.459 nan 8.270 nan 0.000 0.433 175 I N 1.013 121.552 120.570 -0.052 0.000 2.252 175 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 175 I C 2.555 178.640 176.117 -0.054 0.000 1.102 175 I CA 1.442 62.701 61.300 -0.068 0.000 1.385 175 I CB -1.600 36.321 38.000 -0.131 0.000 1.064 175 I HN 0.292 nan 8.210 nan 0.000 0.414 176 A N 0.930 123.716 122.820 -0.058 0.000 1.865 176 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 176 A C 2.481 180.059 177.584 -0.010 0.000 1.191 176 A CA 2.106 54.120 52.037 -0.038 0.000 0.623 176 A CB -0.691 18.287 19.000 -0.037 0.000 0.826 176 A HN 0.368 nan 8.150 nan 0.000 0.444 177 K N -0.492 119.904 120.400 -0.007 0.000 2.063 177 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 177 K C 2.182 178.811 176.600 0.048 0.000 1.048 177 K CA 1.235 57.528 56.287 0.011 0.000 0.928 177 K CB -0.327 32.164 32.500 -0.014 0.000 0.713 177 K HN 0.398 nan 8.250 nan 0.000 0.442 178 A N 1.076 123.915 122.820 0.033 0.000 1.877 178 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 178 A C 2.335 179.977 177.584 0.097 0.000 1.186 178 A CA 1.966 54.050 52.037 0.078 0.000 0.620 178 A CB -0.885 18.132 19.000 0.028 0.000 0.822 178 A HN 0.475 nan 8.150 nan 0.000 0.443 179 A N -1.026 121.815 122.820 0.036 0.000 1.883 179 A HA -0.131 4.188 4.320 -0.000 0.000 0.217 179 A C 2.315 179.908 177.584 0.016 0.000 1.186 179 A CA 2.441 54.485 52.037 0.012 0.000 0.624 179 A CB -1.391 17.603 19.000 -0.009 0.000 0.822 179 A HN 0.441 nan 8.150 nan 0.000 0.444 180 T N -0.950 113.626 114.554 0.036 0.000 2.788 180 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 180 T C 1.593 176.334 174.700 0.069 0.000 1.044 180 T CA 1.531 63.653 62.100 0.037 0.000 1.139 180 T CB -0.354 68.540 68.868 0.043 0.000 0.867 180 T HN 0.475 nan 8.240 nan 0.000 0.454 181 F N 2.295 122.223 119.950 -0.036 0.000 2.113 181 F HA 0.100 4.627 4.527 -0.000 0.000 0.297 181 F C 2.434 178.210 175.800 -0.040 0.000 1.103 181 F CA 0.724 58.703 58.000 -0.035 0.000 1.248 181 F CB -0.887 38.093 39.000 -0.033 0.000 0.999 181 F HN 0.136 nan 8.300 nan 0.000 0.475 182 A N 0.675 123.422 122.820 -0.122 0.000 1.892 182 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 182 A C 2.461 179.901 177.584 -0.241 0.000 1.188 182 A CA 2.256 54.162 52.037 -0.218 0.000 0.631 182 A CB -1.669 17.280 19.000 -0.086 0.000 0.822 182 A HN 0.528 nan 8.150 nan 0.000 0.447 183 A N 0.262 122.985 122.820 -0.162 0.000 1.933 183 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 183 A C 2.474 179.960 177.584 -0.164 0.000 1.175 183 A CA 2.398 54.347 52.037 -0.147 0.000 0.628 183 A CB -1.047 17.897 19.000 -0.094 0.000 0.814 183 A HN 1.134 nan 8.150 nan 0.000 0.444 184 S N -0.759 114.831 115.700 -0.183 0.000 2.442 184 S HA -0.050 4.420 4.470 -0.000 0.000 0.236 184 S C 1.253 175.720 174.600 -0.221 0.000 1.007 184 S CA 1.409 59.507 58.200 -0.171 0.000 0.965 184 S CB -0.365 62.755 63.200 -0.134 0.000 0.773 184 S HN 0.239 nan 8.310 nan 0.000 0.504 185 L N 1.280 122.314 121.223 -0.314 0.000 2.592 185 L HA 0.439 4.779 4.340 -0.000 0.000 0.227 185 L C 1.865 178.619 176.870 -0.193 0.000 1.127 185 L CA 0.775 55.446 54.840 -0.282 0.000 0.884 185 L CB -0.508 41.320 42.059 -0.385 0.000 1.065 185 L HN 0.550 nan 8.230 nan 0.000 0.457 186 G N -0.832 107.863 108.800 -0.176 0.000 2.176 186 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 186 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 186 G C 0.357 175.150 174.900 -0.180 0.000 0.979 186 G CA -0.006 45.003 45.100 -0.151 0.000 0.641 186 G HN 0.238 nan 8.290 nan 0.000 0.530 187 L N -0.054 121.048 121.223 -0.201 0.000 2.395 187 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 187 L C 0.700 177.386 176.870 -0.307 0.000 1.133 187 L CA -0.607 54.095 54.840 -0.230 0.000 0.812 187 L CB 0.925 42.874 42.059 -0.184 0.000 1.125 187 L HN -0.022 nan 8.230 nan 0.000 0.452 188 K N 1.243 121.338 120.400 -0.508 0.000 2.156 188 K HA 0.493 4.813 4.320 -0.000 0.000 0.271 188 K C -1.026 175.319 176.600 -0.425 0.000 0.995 188 K CA -0.264 55.590 56.287 -0.722 0.000 0.890 188 K CB 1.819 33.212 32.500 -1.845 0.000 1.073 188 K HN 0.230 nan 8.250 nan 0.000 0.454 189 V N 4.488 124.297 119.914 -0.176 0.000 2.487 189 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 189 V C -1.190 174.973 176.094 0.115 0.000 1.028 189 V CA -0.562 61.733 62.300 -0.008 0.000 0.860 189 V CB 1.457 33.266 31.823 -0.024 0.000 0.991 189 V HN 0.788 nan 8.190 nan 0.000 0.427 190 N N 3.890 122.684 118.700 0.156 0.000 2.619 190 N HA 0.966 5.706 4.740 -0.000 0.000 0.294 190 N C -0.482 175.084 175.510 0.093 0.000 1.279 190 N CA 0.057 53.195 53.050 0.146 0.000 0.867 190 N CB 2.122 40.708 38.487 0.164 0.000 1.329 190 N HN 0.984 nan 8.380 nan 0.000 0.557 191 A N -1.478 121.391 122.820 0.083 0.000 2.557 191 A HA 0.931 5.251 4.320 -0.000 0.000 0.292 191 A C -0.318 177.340 177.584 0.123 0.000 1.139 191 A CA 0.081 52.175 52.037 0.095 0.000 0.665 191 A CB 1.129 20.157 19.000 0.048 0.000 1.285 191 A HN 0.945 nan 8.150 nan 0.000 0.433 192 G N -1.278 107.628 108.800 0.176 0.000 2.332 192 G HA2 0.522 4.482 3.960 -0.000 0.000 0.265 192 G HA3 0.522 4.482 3.960 -0.000 0.000 0.265 192 G C -0.500 174.608 174.900 0.347 0.000 1.329 192 G CA 0.672 45.889 45.100 0.195 0.000 0.949 192 G HN 2.762 nan 8.290 nan 0.000 0.476 193 H N -0.330 118.845 119.070 0.174 0.000 3.897 193 H HA 0.058 4.614 4.556 -0.000 0.000 0.298 193 H C 1.388 176.849 175.328 0.221 0.000 0.767 193 H CA 2.888 59.061 56.048 0.209 0.000 0.870 193 H CB -0.972 28.988 29.762 0.331 0.000 1.357 193 H HN 2.884 nan 8.280 nan 0.000 0.324 194 G N 3.555 112.418 108.800 0.105 0.000 2.245 194 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 194 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 194 G C 0.750 175.739 174.900 0.147 0.000 0.985 194 G CA 0.314 45.516 45.100 0.170 0.000 0.625 194 G HN 0.656 nan 8.290 nan 0.000 0.536 195 L N 1.830 123.141 121.223 0.146 0.000 2.490 195 L HA 0.484 4.824 4.340 -0.000 0.000 0.274 195 L C 1.329 178.210 176.870 0.019 0.000 1.201 195 L CA 0.857 55.761 54.840 0.107 0.000 0.869 195 L CB 0.692 42.805 42.059 0.091 0.000 1.123 195 L HN 0.526 nan 8.230 nan 0.000 0.484 196 T N -1.733 112.825 114.554 0.006 0.000 2.858 196 T HA 0.325 4.675 4.350 -0.000 0.000 0.285 196 T C 0.738 175.345 174.700 -0.155 0.000 1.052 196 T CA -0.594 61.480 62.100 -0.043 0.000 1.009 196 T CB 0.654 69.588 68.868 0.109 0.000 1.241 196 T HN 0.342 nan 8.240 nan 0.000 0.542 197 Y N -0.352 119.888 120.300 -0.100 0.000 2.497 197 Y HA 0.069 4.619 4.550 -0.000 0.000 0.292 197 Y C 2.150 177.830 175.900 -0.366 0.000 1.137 197 Y CA 1.181 59.132 58.100 -0.247 0.000 1.285 197 Y CB -0.498 37.752 38.460 -0.349 0.000 0.991 197 Y HN 0.763 nan 8.280 nan 0.000 0.556 198 H N -1.424 117.730 119.070 0.140 0.000 2.586 198 H HA 0.139 4.695 4.556 -0.000 0.000 0.273 198 H C 1.057 176.423 175.328 0.063 0.000 0.997 198 H CA 0.572 56.674 56.048 0.090 0.000 1.177 198 H CB 0.107 29.909 29.762 0.067 0.000 1.471 198 H HN 0.502 nan 8.280 nan 0.000 0.538 199 N N -0.889 117.891 118.700 0.133 0.000 2.082 199 N HA -0.028 4.712 4.740 -0.000 0.000 0.228 199 N C 0.990 176.645 175.510 0.242 0.000 1.341 199 N CA 0.198 53.347 53.050 0.164 0.000 0.873 199 N CB 0.255 38.758 38.487 0.026 0.000 1.137 199 N HN 0.062 nan 8.380 nan 0.000 0.505 200 V N 1.938 121.920 119.914 0.114 0.000 2.515 200 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 200 V C 2.170 178.297 176.094 0.056 0.000 1.058 200 V CA 1.735 64.076 62.300 0.069 0.000 1.064 200 V CB -0.461 31.340 31.823 -0.037 0.000 0.675 200 V HN 0.212 nan 8.190 nan 0.000 0.461 201 K N 0.279 120.715 120.400 0.060 0.000 2.032 201 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 201 K C 2.275 178.897 176.600 0.037 0.000 1.048 201 K CA 1.602 57.915 56.287 0.043 0.000 0.927 201 K CB -0.521 32.008 32.500 0.048 0.000 0.712 201 K HN 0.573 nan 8.250 nan 0.000 0.441 202 A N 1.392 124.254 122.820 0.070 0.000 1.978 202 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 202 A C 2.001 179.538 177.584 -0.077 0.000 1.170 202 A CA 1.275 53.327 52.037 0.025 0.000 0.636 202 A CB -0.395 18.665 19.000 0.100 0.000 0.810 202 A HN 0.122 nan 8.150 nan 0.000 0.448 203 I N -0.433 120.073 120.570 -0.106 0.000 2.277 203 I HA -0.105 4.065 4.170 -0.000 0.000 0.243 203 I C 2.891 178.966 176.117 -0.071 0.000 1.094 203 I CA 1.248 62.456 61.300 -0.154 0.000 1.393 203 I CB -1.712 36.199 38.000 -0.147 0.000 1.078 203 I HN 0.327 nan 8.210 nan 0.000 0.417 204 A N 1.018 123.816 122.820 -0.037 0.000 2.024 204 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 204 A C 2.392 179.963 177.584 -0.021 0.000 1.164 204 A CA 1.741 53.763 52.037 -0.025 0.000 0.643 204 A CB -0.617 18.373 19.000 -0.017 0.000 0.806 204 A HN 0.414 nan 8.150 nan 0.000 0.451 205 A N -0.720 122.088 122.820 -0.021 0.000 2.167 205 A HA 0.258 4.578 4.320 -0.000 0.000 0.214 205 A C 0.762 178.334 177.584 -0.021 0.000 1.151 205 A CA 0.074 52.102 52.037 -0.014 0.000 0.735 205 A CB -0.265 18.731 19.000 -0.007 0.000 0.802 205 A HN 0.330 nan 8.150 nan 0.000 0.467 206 I N 0.820 121.369 120.570 -0.034 0.000 2.505 206 I HA 0.076 4.246 4.170 -0.000 0.000 0.287 206 I C -1.525 174.582 176.117 -0.017 0.000 1.104 206 I CA -1.880 59.400 61.300 -0.033 0.000 1.387 206 I CB 0.385 38.355 38.000 -0.051 0.000 1.404 206 I HN 0.014 nan 8.210 nan 0.000 0.528 207 P HA -0.187 nan 4.420 nan 0.000 0.216 207 P C 1.126 178.428 177.300 0.003 0.000 1.157 207 P CA 1.463 64.561 63.100 -0.003 0.000 0.880 207 P CB 0.379 32.077 31.700 -0.004 0.000 0.791 208 E N -1.669 118.529 120.200 -0.003 0.000 2.204 208 E HA -0.056 4.293 4.350 -0.000 0.000 0.194 208 E C 0.620 177.231 176.600 0.019 0.000 0.989 208 E CA 0.524 56.922 56.400 -0.003 0.000 0.824 208 E CB -0.680 29.009 29.700 -0.019 0.000 0.756 208 E HN 0.180 nan 8.360 nan 0.000 0.477 209 M N 0.993 120.604 119.600 0.019 0.000 2.290 209 M HA -0.081 4.399 4.480 -0.000 0.000 0.356 209 M C 1.243 177.594 176.300 0.084 0.000 1.448 209 M CA 1.006 56.330 55.300 0.040 0.000 0.993 209 M CB 0.025 32.629 32.600 0.006 0.000 1.934 209 M HN 0.237 nan 8.290 nan 0.000 0.461 210 H N 2.094 121.180 119.070 0.027 0.000 2.406 210 H HA 0.258 4.814 4.556 -0.000 0.000 0.304 210 H C -0.253 175.103 175.328 0.047 0.000 1.042 210 H CA 0.599 56.680 56.048 0.056 0.000 1.360 210 H CB 1.007 30.844 29.762 0.126 0.000 1.448 210 H HN 0.743 nan 8.280 nan 0.000 0.553 211 E N 0.719 120.868 120.200 -0.084 0.000 2.308 211 E HA 0.363 4.713 4.350 -0.000 0.000 0.275 211 E C -1.529 175.035 176.600 -0.060 0.000 0.890 211 E CA -0.584 55.712 56.400 -0.174 0.000 0.754 211 E CB 2.272 31.833 29.700 -0.231 0.000 1.207 211 E HN 0.223 nan 8.360 nan 0.000 0.426 212 L N 3.611 124.793 121.223 -0.068 0.000 2.296 212 L HA 0.473 4.813 4.340 -0.000 0.000 0.286 212 L C -0.438 176.411 176.870 -0.034 0.000 1.023 212 L CA -0.949 53.875 54.840 -0.027 0.000 0.812 212 L CB 1.418 43.460 42.059 -0.028 0.000 1.223 212 L HN 0.427 nan 8.230 nan 0.000 0.421 213 N N 4.932 123.631 118.700 -0.003 0.000 2.501 213 N HA 0.457 5.197 4.740 -0.000 0.000 0.245 213 N C -0.869 174.647 175.510 0.010 0.000 0.974 213 N CA -0.373 52.671 53.050 -0.011 0.000 0.941 213 N CB 1.936 40.419 38.487 -0.007 0.000 1.122 213 N HN 0.325 nan 8.380 nan 0.000 0.507 214 I N 0.251 120.813 120.570 -0.013 0.000 2.530 214 I HA 0.480 4.650 4.170 -0.000 0.000 0.297 214 I C 1.213 177.327 176.117 -0.005 0.000 1.011 214 I CA -0.594 60.699 61.300 -0.012 0.000 1.107 214 I CB 1.504 39.470 38.000 -0.057 0.000 1.285 214 I HN 0.507 nan 8.210 nan 0.000 0.436 215 G N 2.988 111.804 108.800 0.027 0.000 2.522 215 G HA2 -0.032 3.927 3.960 -0.000 0.000 0.177 215 G HA3 -0.032 3.927 3.960 -0.000 0.000 0.177 215 G C 1.277 176.255 174.900 0.130 0.000 1.298 215 G CA 0.117 45.258 45.100 0.068 0.000 0.670 215 G HN 0.673 nan 8.290 nan 0.000 0.664 216 H N 1.326 120.461 119.070 0.108 0.000 2.353 216 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 216 H C 2.673 177.991 175.328 -0.017 0.000 1.103 216 H CA 1.932 57.983 56.048 0.006 0.000 1.293 216 H CB -0.028 29.641 29.762 -0.155 0.000 1.372 216 H HN 0.292 nan 8.280 nan 0.000 0.501 217 A N 0.627 123.451 122.820 0.006 0.000 1.933 217 A HA -0.130 4.189 4.320 -0.000 0.000 0.218 217 A C 2.426 180.056 177.584 0.078 0.000 1.175 217 A CA 1.511 53.557 52.037 0.015 0.000 0.628 217 A CB -0.476 18.528 19.000 0.006 0.000 0.814 217 A HN 0.324 nan 8.150 nan 0.000 0.444 218 I N 0.228 120.820 120.570 0.036 0.000 2.202 218 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 218 I C 2.305 178.456 176.117 0.056 0.000 1.091 218 I CA 0.886 62.253 61.300 0.112 0.000 1.368 218 I CB -0.558 37.468 38.000 0.042 0.000 1.058 218 I HN 0.297 nan 8.210 nan 0.000 0.410 219 I N 0.224 120.782 120.570 -0.020 0.000 2.315 219 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 219 I C 2.564 178.617 176.117 -0.107 0.000 1.117 219 I CA 1.475 62.748 61.300 -0.046 0.000 1.404 219 I CB -1.123 36.863 38.000 -0.023 0.000 1.071 219 I HN 0.305 nan 8.210 nan 0.000 0.419 220 G N 0.984 109.648 108.800 -0.227 0.000 2.432 220 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 220 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 220 G C 1.777 176.628 174.900 -0.081 0.000 1.135 220 G CA 0.779 45.750 45.100 -0.214 0.000 0.767 220 G HN 0.236 nan 8.290 nan 0.000 0.550 221 R N 0.992 121.478 120.500 -0.023 0.000 2.093 221 R HA 0.253 4.592 4.340 -0.000 0.000 0.224 221 R C 2.729 179.001 176.300 -0.047 0.000 1.101 221 R CA 1.616 57.687 56.100 -0.050 0.000 0.979 221 R CB -0.842 29.403 30.300 -0.091 0.000 0.877 221 R HN 0.180 nan 8.270 nan 0.000 0.441 222 A N 0.674 123.485 122.820 -0.015 0.000 1.917 222 A HA -0.176 4.143 4.320 -0.000 0.000 0.219 222 A C 2.262 179.837 177.584 -0.015 0.000 1.182 222 A CA 2.132 54.164 52.037 -0.008 0.000 0.633 222 A CB -1.224 17.781 19.000 0.009 0.000 0.819 222 A HN 0.370 nan 8.150 nan 0.000 0.448 223 V N -3.123 116.779 119.914 -0.020 0.000 2.568 223 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 223 V C 2.101 178.185 176.094 -0.017 0.000 1.072 223 V CA 2.178 64.471 62.300 -0.013 0.000 1.084 223 V CB -0.862 30.953 31.823 -0.015 0.000 0.676 223 V HN 0.446 nan 8.190 nan 0.000 0.469 224 M N 1.831 121.413 119.600 -0.029 0.000 2.384 224 M HA 0.063 4.543 4.480 -0.000 0.000 0.258 224 M C 2.428 178.708 176.300 -0.033 0.000 1.130 224 M CA 2.296 57.577 55.300 -0.032 0.000 1.187 224 M CB -1.558 31.015 32.600 -0.044 0.000 1.307 224 M HN 0.684 nan 8.290 nan 0.000 0.468 225 T N -2.000 112.527 114.554 -0.044 0.000 3.057 225 T HA 0.439 4.789 4.350 -0.000 0.000 0.254 225 T C 0.926 175.610 174.700 -0.025 0.000 1.094 225 T CA 0.554 62.628 62.100 -0.042 0.000 1.088 225 T CB -0.081 68.746 68.868 -0.067 0.000 0.934 225 T HN 0.599 nan 8.240 nan 0.000 0.497 226 G N 0.430 109.221 108.800 -0.016 0.000 2.697 226 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 226 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 226 G C 0.076 174.979 174.900 0.005 0.000 1.179 226 G CA -0.257 44.841 45.100 -0.003 0.000 0.765 226 G HN 0.266 nan 8.290 nan 0.000 0.649 227 L N 0.769 122.001 121.223 0.016 0.000 2.046 227 L HA -0.072 4.267 4.340 -0.000 0.000 0.208 227 L C 3.051 179.939 176.870 0.030 0.000 1.077 227 L CA 2.531 57.387 54.840 0.027 0.000 0.747 227 L CB -0.269 41.809 42.059 0.032 0.000 0.896 227 L HN 0.875 nan 8.230 nan 0.000 0.432 228 K N 0.019 120.435 120.400 0.026 0.000 2.001 228 K HA -0.259 4.060 4.320 -0.000 0.000 0.214 228 K C 1.633 178.247 176.600 0.024 0.000 1.050 228 K CA 2.292 58.595 56.287 0.026 0.000 0.934 228 K CB -0.075 32.438 32.500 0.020 0.000 0.718 228 K HN 0.265 nan 8.250 nan 0.000 0.443 229 D N 0.094 120.501 120.400 0.013 0.000 2.144 229 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 229 D C 1.760 178.071 176.300 0.018 0.000 0.984 229 D CA 1.258 55.261 54.000 0.005 0.000 0.834 229 D CB -0.267 40.523 40.800 -0.017 0.000 0.955 229 D HN 0.401 nan 8.370 nan 0.000 0.465 230 A N 0.533 123.369 122.820 0.026 0.000 1.877 230 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 230 A C 2.516 180.204 177.584 0.172 0.000 1.186 230 A CA 1.390 53.477 52.037 0.083 0.000 0.620 230 A CB -0.780 18.270 19.000 0.084 0.000 0.822 230 A HN 0.153 nan 8.150 nan 0.000 0.443 231 V N -0.211 119.762 119.914 0.099 0.000 2.307 231 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 231 V C 3.068 179.203 176.094 0.069 0.000 1.045 231 V CA 1.879 64.224 62.300 0.075 0.000 1.024 231 V CB -1.277 30.571 31.823 0.042 0.000 0.651 231 V HN 0.620 nan 8.190 nan 0.000 0.449 232 A N 0.088 122.943 122.820 0.058 0.000 1.908 232 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 232 A C 2.188 179.810 177.584 0.063 0.000 1.181 232 A CA 2.219 54.283 52.037 0.046 0.000 0.627 232 A CB -0.549 18.470 19.000 0.031 0.000 0.818 232 A HN 0.583 nan 8.150 nan 0.000 0.445 233 E N -0.580 119.677 120.200 0.096 0.000 2.038 233 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 233 E C 1.895 178.608 176.600 0.189 0.000 1.000 233 E CA 1.979 58.459 56.400 0.134 0.000 0.803 233 E CB -0.394 29.376 29.700 0.117 0.000 0.750 233 E HN 0.450 nan 8.360 nan 0.000 0.448 234 M N 0.252 119.993 119.600 0.235 0.000 2.159 234 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 234 M C 1.874 178.170 176.300 -0.007 0.000 1.063 234 M CA 1.709 57.020 55.300 0.018 0.000 1.110 234 M CB -0.237 32.277 32.600 -0.143 0.000 1.374 234 M HN -0.013 nan 8.290 nan 0.000 0.411 235 K N -0.103 120.306 120.400 0.015 0.000 2.097 235 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 235 K C 2.199 178.803 176.600 0.006 0.000 1.050 235 K CA 1.566 57.852 56.287 -0.001 0.000 0.938 235 K CB -0.417 32.085 32.500 0.003 0.000 0.718 235 K HN 0.440 nan 8.250 nan 0.000 0.442 236 R N 0.031 120.545 120.500 0.022 0.000 2.092 236 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 236 R C 2.101 178.414 176.300 0.020 0.000 1.119 236 R CA 1.296 57.409 56.100 0.021 0.000 0.970 236 R CB -0.238 30.078 30.300 0.028 0.000 0.864 236 R HN 0.200 nan 8.270 nan 0.000 0.440 237 L N 0.118 121.358 121.223 0.028 0.000 2.046 237 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 237 L C 2.601 179.474 176.870 0.005 0.000 1.077 237 L CA 1.342 56.195 54.840 0.022 0.000 0.747 237 L CB -0.343 41.734 42.059 0.029 0.000 0.896 237 L HN 0.284 nan 8.230 nan 0.000 0.432 238 M N -0.496 119.099 119.600 -0.008 0.000 2.086 238 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 238 M C 2.296 178.591 176.300 -0.009 0.000 1.067 238 M CA 1.776 57.066 55.300 -0.016 0.000 1.116 238 M CB -0.388 32.194 32.600 -0.030 0.000 1.348 238 M HN 0.204 nan 8.290 nan 0.000 0.407 239 L N -0.248 120.972 121.223 -0.006 0.000 2.131 239 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 239 L C 2.247 179.119 176.870 0.003 0.000 1.092 239 L CA 1.268 56.106 54.840 -0.003 0.000 0.759 239 L CB -0.732 41.326 42.059 -0.001 0.000 0.903 239 L HN 0.382 nan 8.230 nan 0.000 0.435 240 E N 0.384 120.588 120.200 0.007 0.000 2.110 240 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 240 E C 2.309 178.915 176.600 0.010 0.000 0.988 240 E CA 1.108 57.514 56.400 0.011 0.000 0.804 240 E CB -0.158 29.551 29.700 0.015 0.000 0.745 240 E HN 0.487 nan 8.360 nan 0.000 0.458 241 A N 1.350 124.176 122.820 0.009 0.000 2.024 241 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 241 A C 1.507 179.094 177.584 0.005 0.000 1.164 241 A CA 0.953 52.995 52.037 0.009 0.000 0.643 241 A CB -0.079 18.925 19.000 0.006 0.000 0.806 241 A HN -0.013 nan 8.150 nan 0.000 0.451 242 R N 0.249 120.750 120.500 0.003 0.000 4.306 242 R HA 0.382 4.722 4.340 -0.000 0.000 0.266 242 R C 0.096 176.399 176.300 0.005 0.000 1.624 242 R CA 0.629 56.731 56.100 0.002 0.000 1.487 242 R CB -0.394 29.906 30.300 -0.000 0.000 1.441 242 R HN 0.453 nan 8.270 nan 0.000 0.750 243 G N 0.000 108.804 108.800 0.007 0.000 5.446 243 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 243 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 243 G CA 0.000 45.105 45.100 0.007 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925