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_G 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 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.056 52.037 0.031 0.000 0.836 2 A CB 0.000 19.035 19.000 0.058 0.000 0.831 3 E N 0.004 120.212 120.200 0.013 0.000 2.392 3 E HA 0.505 4.855 4.350 0.000 0.000 0.259 3 E C -0.942 175.625 176.600 -0.055 0.000 1.108 3 E CA -0.276 56.115 56.400 -0.015 0.000 0.916 3 E CB 0.618 30.310 29.700 -0.013 0.000 0.989 3 E HN 0.536 nan 8.360 nan 0.000 0.432 4 L N 4.670 125.850 121.223 -0.071 0.000 2.322 4 L HA 0.411 4.751 4.340 0.000 0.000 0.281 4 L C -0.950 175.838 176.870 -0.137 0.000 1.014 4 L CA -0.754 54.020 54.840 -0.109 0.000 0.815 4 L CB 0.911 42.929 42.059 -0.067 0.000 1.247 4 L HN 0.576 nan 8.230 nan 0.000 0.421 5 L N 4.617 125.708 121.223 -0.218 0.000 2.334 5 L HA 0.523 4.863 4.340 0.000 0.000 0.272 5 L C -0.572 176.212 176.870 -0.143 0.000 1.020 5 L CA -0.684 54.043 54.840 -0.189 0.000 0.812 5 L CB 2.176 44.073 42.059 -0.269 0.000 1.264 5 L HN 0.472 nan 8.230 nan 0.000 0.439 6 L N 1.406 122.567 121.223 -0.103 0.000 2.325 6 L HA 0.623 4.963 4.340 0.000 0.000 0.281 6 L C -0.271 176.551 176.870 -0.081 0.000 1.004 6 L CA -0.264 54.525 54.840 -0.084 0.000 0.823 6 L CB 1.578 43.599 42.059 -0.064 0.000 1.236 6 L HN 0.707 nan 8.230 nan 0.000 0.415 7 G N 4.794 113.541 108.800 -0.087 0.000 2.468 7 G HA2 0.485 4.445 3.960 0.000 0.000 0.315 7 G HA3 0.485 4.445 3.960 0.000 0.000 0.315 7 G C -0.782 174.079 174.900 -0.066 0.000 1.203 7 G CA -0.286 44.764 45.100 -0.083 0.000 0.962 7 G HN 0.392 nan 8.290 nan 0.000 0.476 8 V N 3.749 123.631 119.914 -0.054 0.000 2.432 8 V HA 0.176 4.296 4.120 0.000 0.000 0.271 8 V C 0.272 176.332 176.094 -0.056 0.000 1.046 8 V CA -1.145 61.126 62.300 -0.049 0.000 0.945 8 V CB 1.173 32.975 31.823 -0.035 0.000 0.992 8 V HN 0.736 nan 8.190 nan 0.000 0.471 9 N N 5.260 123.921 118.700 -0.065 0.000 2.408 9 N HA 0.232 4.972 4.740 0.000 0.000 0.257 9 N C 0.453 175.902 175.510 -0.102 0.000 1.064 9 N CA -0.417 52.577 53.050 -0.093 0.000 0.952 9 N CB 1.346 39.764 38.487 -0.114 0.000 1.093 9 N HN 0.759 nan 8.380 nan 0.000 0.490 10 I N -0.073 120.432 120.570 -0.107 0.000 3.904 10 I HA 0.224 4.394 4.170 0.000 0.000 0.333 10 I C 0.387 176.412 176.117 -0.154 0.000 1.361 10 I CA -0.386 60.857 61.300 -0.094 0.000 1.116 10 I CB 0.162 38.127 38.000 -0.057 0.000 1.028 10 I HN 0.127 nan 8.210 nan 0.000 0.398 11 D N 1.873 122.092 120.400 -0.303 0.000 2.133 11 D HA -0.230 4.410 4.640 0.000 0.000 0.192 11 D C 1.756 177.820 176.300 -0.394 0.000 1.001 11 D CA 1.738 55.411 54.000 -0.545 0.000 0.844 11 D CB -0.393 39.781 40.800 -1.043 0.000 0.944 11 D HN 0.524 nan 8.370 nan 0.000 0.447 12 H N -0.097 118.892 119.070 -0.134 0.000 2.561 12 H HA -0.000 4.556 4.556 0.000 0.000 0.278 12 H C 2.013 177.332 175.328 -0.014 0.000 1.014 12 H CA 0.114 56.141 56.048 -0.035 0.000 1.211 12 H CB 0.181 29.959 29.762 0.027 0.000 1.365 12 H HN 0.184 nan 8.280 nan 0.000 0.594 13 I N 0.328 120.932 120.570 0.056 0.000 2.286 13 I HA -0.123 4.048 4.170 0.000 0.000 0.245 13 I C 2.547 178.694 176.117 0.050 0.000 1.104 13 I CA 0.906 62.236 61.300 0.050 0.000 1.397 13 I CB -1.089 36.927 38.000 0.027 0.000 1.072 13 I HN 0.115 nan 8.210 nan 0.000 0.417 14 A N 0.895 123.734 122.820 0.032 0.000 1.930 14 A HA -0.211 4.109 4.320 0.000 0.000 0.217 14 A C 2.412 180.047 177.584 0.084 0.000 1.175 14 A CA 2.404 54.471 52.037 0.050 0.000 0.627 14 A CB -1.127 17.907 19.000 0.058 0.000 0.815 14 A HN 0.544 nan 8.150 nan 0.000 0.443 15 T N -1.838 112.797 114.554 0.134 0.000 2.759 15 T HA -0.149 4.201 4.350 0.000 0.000 0.269 15 T C 1.818 176.573 174.700 0.092 0.000 1.042 15 T CA 1.405 63.600 62.100 0.159 0.000 1.140 15 T CB -0.443 68.587 68.868 0.269 0.000 0.864 15 T HN 0.155 nan 8.240 nan 0.000 0.455 16 L N 1.454 122.725 121.223 0.081 0.000 2.017 16 L HA -0.016 4.324 4.340 0.000 0.000 0.208 16 L C 2.970 179.850 176.870 0.016 0.000 1.073 16 L CA 1.895 56.766 54.840 0.051 0.000 0.745 16 L CB -0.925 41.169 42.059 0.059 0.000 0.894 16 L HN 0.408 nan 8.230 nan 0.000 0.432 17 R N 0.311 120.812 120.500 0.003 0.000 2.066 17 R HA -0.177 4.163 4.340 0.000 0.000 0.232 17 R C 1.631 177.890 176.300 -0.069 0.000 1.131 17 R CA 1.824 57.885 56.100 -0.064 0.000 0.955 17 R CB -0.430 29.837 30.300 -0.056 0.000 0.851 17 R HN 0.382 nan 8.270 nan 0.000 0.432 18 N N 1.063 119.750 118.700 -0.022 0.000 2.443 18 N HA -0.080 4.661 4.740 0.000 0.000 0.184 18 N C 1.450 176.948 175.510 -0.021 0.000 1.037 18 N CA 1.146 54.184 53.050 -0.020 0.000 0.896 18 N CB -0.212 38.278 38.487 0.005 0.000 0.959 18 N HN 0.366 nan 8.380 nan 0.000 0.442 19 A N 0.351 123.163 122.820 -0.013 0.000 1.933 19 A HA -0.035 4.285 4.320 0.000 0.000 0.218 19 A C 2.060 179.630 177.584 -0.025 0.000 1.175 19 A CA 1.203 53.235 52.037 -0.008 0.000 0.628 19 A CB 0.032 19.035 19.000 0.005 0.000 0.814 19 A HN 0.073 nan 8.150 nan 0.000 0.444 20 R N -1.789 118.680 120.500 -0.052 0.000 2.397 20 R HA 0.166 4.506 4.340 0.000 0.000 0.241 20 R C 1.129 177.377 176.300 -0.086 0.000 0.914 20 R CA 0.688 56.749 56.100 -0.066 0.000 1.071 20 R CB -0.098 30.150 30.300 -0.087 0.000 1.116 20 R HN 0.709 nan 8.270 nan 0.000 0.524 21 G N 1.887 110.636 108.800 -0.085 0.000 2.258 21 G HA2 -0.320 3.640 3.960 0.000 0.000 0.274 21 G HA3 -0.320 3.640 3.960 0.000 0.000 0.274 21 G C 0.423 175.254 174.900 -0.115 0.000 1.021 21 G CA 1.369 46.421 45.100 -0.079 0.000 0.798 21 G HN 0.407 nan 8.290 nan 0.000 0.507 22 T N -1.867 112.564 114.554 -0.205 0.000 2.973 22 T HA 0.691 5.041 4.350 0.000 0.000 0.308 22 T C 1.926 176.471 174.700 -0.258 0.000 1.177 22 T CA 1.049 62.977 62.100 -0.287 0.000 0.938 22 T CB 0.818 69.327 68.868 -0.598 0.000 1.791 22 T HN 0.994 nan 8.240 nan 0.000 0.581 23 A N -0.629 122.024 122.820 -0.278 0.000 2.063 23 A HA 0.333 4.653 4.320 0.000 0.000 0.211 23 A C 0.118 177.672 177.584 -0.050 0.000 1.177 23 A CA 0.242 52.226 52.037 -0.089 0.000 0.759 23 A CB -0.340 18.684 19.000 0.040 0.000 0.857 23 A HN 0.777 nan 8.150 nan 0.000 0.468 24 Y N -0.728 119.584 120.300 0.021 0.000 2.420 24 Y HA 0.739 5.289 4.550 0.000 0.000 0.334 24 Y C -2.936 172.978 175.900 0.023 0.000 1.094 24 Y CA -4.229 53.885 58.100 0.022 0.000 1.126 24 Y CB 0.495 38.967 38.460 0.019 0.000 1.217 24 Y HN -0.089 nan 8.280 nan 0.000 0.462 25 P HA 0.047 nan 4.420 nan 0.000 0.278 25 P C -0.983 176.381 177.300 0.107 0.000 1.238 25 P CA -0.106 63.101 63.100 0.178 0.000 0.794 25 P CB 1.434 33.213 31.700 0.131 0.000 0.955 26 D N 2.779 123.246 120.400 0.112 0.000 2.280 26 D HA 0.188 4.828 4.640 0.000 0.000 0.243 26 D C -1.615 174.727 176.300 0.070 0.000 1.129 26 D CA -2.265 51.785 54.000 0.084 0.000 0.848 26 D CB 1.147 42.005 40.800 0.097 0.000 1.107 26 D HN 0.069 nan 8.370 nan 0.000 0.471 27 P HA -0.141 nan 4.420 nan 0.000 0.219 27 P C 1.531 178.846 177.300 0.024 0.000 1.146 27 P CA 0.525 63.639 63.100 0.024 0.000 0.808 27 P CB 0.452 32.155 31.700 0.005 0.000 0.779 28 V N -0.126 119.815 119.914 0.046 0.000 2.407 28 V HA -0.277 3.843 4.120 0.000 0.000 0.248 28 V C 2.653 178.842 176.094 0.158 0.000 1.055 28 V CA 2.001 64.335 62.300 0.056 0.000 1.049 28 V CB -1.208 30.681 31.823 0.110 0.000 0.662 28 V HN 0.224 nan 8.190 nan 0.000 0.455 29 Q N 0.078 119.992 119.800 0.190 0.000 2.079 29 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 29 Q C 2.269 178.381 176.000 0.187 0.000 0.974 29 Q CA 1.745 57.694 55.803 0.244 0.000 0.840 29 Q CB -0.287 28.538 28.738 0.145 0.000 0.898 29 Q HN 0.597 nan 8.270 nan 0.000 0.430 30 A N 0.990 123.871 122.820 0.102 0.000 1.940 30 A HA -0.166 4.154 4.320 0.000 0.000 0.219 30 A C 2.306 179.913 177.584 0.040 0.000 1.176 30 A CA 1.769 53.844 52.037 0.064 0.000 0.631 30 A CB -1.043 17.978 19.000 0.035 0.000 0.814 30 A HN 0.585 nan 8.150 nan 0.000 0.446 31 A N -0.906 121.906 122.820 -0.014 0.000 1.883 31 A HA -0.067 4.254 4.320 0.000 0.000 0.217 31 A C 2.006 179.528 177.584 -0.104 0.000 1.186 31 A CA 1.590 53.560 52.037 -0.112 0.000 0.624 31 A CB -0.859 17.995 19.000 -0.243 0.000 0.822 31 A HN 0.500 nan 8.150 nan 0.000 0.444 32 F N -0.031 119.922 119.950 0.006 0.000 2.069 32 F HA -0.195 4.332 4.527 0.000 0.000 0.298 32 F C 2.244 178.046 175.800 0.004 0.000 1.113 32 F CA 1.677 59.680 58.000 0.005 0.000 1.214 32 F CB -0.420 38.584 39.000 0.006 0.000 0.978 32 F HN 0.128 nan 8.300 nan 0.000 0.474 33 I N -0.106 120.586 120.570 0.203 0.000 2.127 33 I HA -0.360 3.810 4.170 0.000 0.000 0.241 33 I C 2.672 178.831 176.117 0.071 0.000 1.075 33 I CA 1.321 62.689 61.300 0.113 0.000 1.334 33 I CB -0.851 37.199 38.000 0.084 0.000 1.040 33 I HN 0.135 nan 8.210 nan 0.000 0.405 34 A N 0.447 123.296 122.820 0.049 0.000 1.877 34 A HA -0.241 4.079 4.320 0.000 0.000 0.216 34 A C 2.212 179.806 177.584 0.016 0.000 1.186 34 A CA 1.825 53.875 52.037 0.023 0.000 0.620 34 A CB -0.705 18.297 19.000 0.002 0.000 0.822 34 A HN 0.469 nan 8.150 nan 0.000 0.443 35 E N -0.508 119.698 120.200 0.011 0.000 2.209 35 E HA -0.212 4.138 4.350 0.000 0.000 0.196 35 E C 1.703 178.320 176.600 0.029 0.000 0.993 35 E CA 1.262 57.665 56.400 0.005 0.000 0.819 35 E CB -0.132 29.558 29.700 -0.016 0.000 0.745 35 E HN 0.746 nan 8.360 nan 0.000 0.477 36 Q N -1.034 118.797 119.800 0.052 0.000 2.280 36 Q HA 0.210 4.550 4.340 0.000 0.000 0.201 36 Q C 0.642 176.663 176.000 0.036 0.000 0.890 36 Q CA 0.082 55.915 55.803 0.051 0.000 0.947 36 Q CB 1.096 29.877 28.738 0.073 0.000 1.081 36 Q HN 0.096 nan 8.270 nan 0.000 0.502 37 A N -0.758 122.080 122.820 0.030 0.000 2.624 37 A HA 0.583 4.903 4.320 0.000 0.000 0.287 37 A C 0.949 178.544 177.584 0.018 0.000 1.087 37 A CA 0.312 52.364 52.037 0.025 0.000 0.964 37 A CB 0.505 19.522 19.000 0.029 0.000 1.231 37 A HN 0.290 nan 8.150 nan 0.000 0.551 38 G N -1.399 107.407 108.800 0.010 0.000 2.551 38 G HA2 0.262 4.222 3.960 0.000 0.000 0.186 38 G HA3 0.262 4.222 3.960 0.000 0.000 0.186 38 G C 0.481 175.376 174.900 -0.010 0.000 1.002 38 G CA -0.028 45.072 45.100 0.001 0.000 0.723 38 G HN 1.531 nan 8.290 nan 0.000 0.481 39 A N 0.797 123.612 122.820 -0.009 0.000 2.409 39 A HA 0.565 4.885 4.320 0.000 0.000 0.262 39 A C 0.743 178.315 177.584 -0.020 0.000 1.113 39 A CA 0.649 52.674 52.037 -0.020 0.000 0.790 39 A CB 0.286 19.274 19.000 -0.020 0.000 1.046 39 A HN 0.181 nan 8.150 nan 0.000 0.496 40 D N 1.388 121.771 120.400 -0.028 0.000 2.369 40 D HA 0.277 4.917 4.640 0.000 0.000 0.211 40 D C 0.653 176.950 176.300 -0.006 0.000 1.077 40 D CA 1.228 55.216 54.000 -0.020 0.000 0.842 40 D CB 0.774 41.554 40.800 -0.033 0.000 0.947 40 D HN 0.765 nan 8.370 nan 0.000 0.509 41 G N 0.411 109.203 108.800 -0.015 0.000 2.519 41 G HA2 0.389 4.349 3.960 0.000 0.000 0.292 41 G HA3 0.389 4.349 3.960 0.000 0.000 0.292 41 G C -1.630 173.259 174.900 -0.018 0.000 1.507 41 G CA -0.625 44.478 45.100 0.005 0.000 0.806 41 G HN -0.103 nan 8.290 nan 0.000 0.523 42 I N 0.990 121.552 120.570 -0.014 0.000 2.441 42 I HA 0.551 4.721 4.170 0.000 0.000 0.295 42 I C 0.108 176.212 176.117 -0.021 0.000 0.994 42 I CA -0.525 60.755 61.300 -0.034 0.000 1.144 42 I CB 1.607 39.573 38.000 -0.057 0.000 1.314 42 I HN 0.351 nan 8.210 nan 0.000 0.445 43 T N 5.765 120.295 114.554 -0.040 0.000 2.829 43 T HA 0.688 5.038 4.350 0.000 0.000 0.280 43 T C -0.406 174.264 174.700 -0.050 0.000 0.999 43 T CA -0.517 61.559 62.100 -0.041 0.000 0.983 43 T CB 1.956 70.786 68.868 -0.063 0.000 0.968 43 T HN 0.462 nan 8.240 nan 0.000 0.446 44 V N 1.016 120.914 119.914 -0.027 0.000 2.733 44 V HA 0.507 4.627 4.120 0.000 0.000 0.306 44 V C -0.858 175.272 176.094 0.059 0.000 1.084 44 V CA -1.007 61.284 62.300 -0.015 0.000 0.905 44 V CB 1.652 33.470 31.823 -0.007 0.000 1.010 44 V HN 1.052 nan 8.190 nan 0.000 0.424 45 H N 5.113 124.152 119.070 -0.052 0.000 2.640 45 H HA 0.525 5.081 4.556 0.000 0.000 0.297 45 H C -0.878 174.515 175.328 0.108 0.000 1.073 45 H CA -0.902 55.158 56.048 0.021 0.000 1.305 45 H CB 1.539 31.318 29.762 0.029 0.000 1.404 45 H HN 0.789 nan 8.280 nan 0.000 0.459 46 L N 7.462 128.850 121.223 0.275 0.000 2.328 46 L HA 0.280 4.621 4.340 0.000 0.000 0.280 46 L C 0.005 176.892 176.870 0.028 0.000 1.111 46 L CA -0.361 54.540 54.840 0.102 0.000 0.909 46 L CB -0.218 41.887 42.059 0.077 0.000 1.277 46 L HN 0.739 nan 8.230 nan 0.000 0.433 47 R N 1.696 122.063 120.500 -0.221 0.000 2.694 47 R HA -0.030 4.310 4.340 0.000 0.000 0.268 47 R C 1.372 177.600 176.300 -0.120 0.000 1.061 47 R CA -0.032 55.906 56.100 -0.270 0.000 1.133 47 R CB 0.709 30.719 30.300 -0.483 0.000 1.020 47 R HN 0.616 nan 8.270 nan 0.000 0.475 48 E N 1.324 121.483 120.200 -0.067 0.000 2.150 48 E HA -0.219 4.131 4.350 0.000 0.000 0.193 48 E C 0.446 177.009 176.600 -0.063 0.000 0.985 48 E CA 1.497 57.872 56.400 -0.042 0.000 0.814 48 E CB -0.008 29.681 29.700 -0.019 0.000 0.752 48 E HN 0.677 nan 8.360 nan 0.000 0.466 49 D N 1.110 121.454 120.400 -0.094 0.000 2.349 49 D HA -0.096 4.544 4.640 0.000 0.000 0.215 49 D C 0.092 176.318 176.300 -0.122 0.000 1.016 49 D CA -0.077 53.867 54.000 -0.094 0.000 0.870 49 D CB -0.360 40.384 40.800 -0.095 0.000 0.917 49 D HN 0.136 nan 8.370 nan 0.000 0.524 50 R N 0.475 120.879 120.500 -0.160 0.000 3.322 50 R HA -0.231 4.109 4.340 0.000 0.000 0.253 50 R C 1.292 177.464 176.300 -0.212 0.000 0.987 50 R CA 0.661 56.657 56.100 -0.172 0.000 0.666 50 R CB -2.086 28.160 30.300 -0.089 0.000 1.072 50 R HN 0.302 nan 8.270 nan 0.000 0.447 51 R N 1.226 121.521 120.500 -0.342 0.000 2.096 51 R HA -0.234 4.107 4.340 0.000 0.000 0.240 51 R C 1.458 177.629 176.300 -0.215 0.000 1.139 51 R CA 2.675 58.593 56.100 -0.304 0.000 0.952 51 R CB 0.006 30.069 30.300 -0.394 0.000 0.854 51 R HN 0.740 nan 8.270 nan 0.000 0.436 52 H N -1.168 117.859 119.070 -0.073 0.000 2.917 52 H HA 0.288 4.844 4.556 0.000 0.000 0.247 52 H C 0.624 175.918 175.328 -0.055 0.000 1.237 52 H CA -0.660 55.357 56.048 -0.052 0.000 1.711 52 H CB -0.598 29.133 29.762 -0.052 0.000 1.466 52 H HN -0.105 nan 8.280 nan 0.000 0.560 53 I N 3.920 124.719 120.570 0.383 0.000 2.752 53 I HA 0.055 4.225 4.170 0.000 0.000 0.289 53 I C 0.699 176.851 176.117 0.059 0.000 1.197 53 I CA 0.565 61.962 61.300 0.162 0.000 1.432 53 I CB -0.039 38.054 38.000 0.155 0.000 1.359 53 I HN 0.712 nan 8.210 nan 0.000 0.571 54 T N 1.627 116.198 114.554 0.029 0.000 2.938 54 T HA 0.330 4.680 4.350 0.000 0.000 0.285 54 T C 0.924 175.628 174.700 0.007 0.000 1.028 54 T CA -0.812 61.291 62.100 0.005 0.000 1.005 54 T CB 1.924 70.792 68.868 -0.001 0.000 1.157 54 T HN 0.512 nan 8.240 nan 0.000 0.550 55 D N 0.040 120.441 120.400 0.001 0.000 2.123 55 D HA -0.163 4.477 4.640 0.000 0.000 0.196 55 D C 2.087 178.390 176.300 0.006 0.000 0.992 55 D CA 0.916 54.918 54.000 0.003 0.000 0.833 55 D CB -0.056 40.744 40.800 -0.000 0.000 0.954 55 D HN 0.466 nan 8.370 nan 0.000 0.455 56 R N 1.456 121.959 120.500 0.005 0.000 2.091 56 R HA -0.153 4.187 4.340 0.000 0.000 0.238 56 R C 1.309 177.615 176.300 0.010 0.000 1.136 56 R CA 1.388 57.493 56.100 0.008 0.000 0.959 56 R CB -0.388 29.917 30.300 0.008 0.000 0.856 56 R HN 0.097 nan 8.270 nan 0.000 0.437 57 D N 0.200 120.606 120.400 0.011 0.000 2.092 57 D HA -0.132 4.509 4.640 0.000 0.000 0.193 57 D C 2.064 178.367 176.300 0.005 0.000 0.994 57 D CA 1.523 55.529 54.000 0.010 0.000 0.828 57 D CB -0.323 40.486 40.800 0.014 0.000 0.963 57 D HN 0.082 nan 8.370 nan 0.000 0.450 58 V N 0.987 120.906 119.914 0.007 0.000 2.287 58 V HA -0.250 3.870 4.120 0.000 0.000 0.248 58 V C 2.584 178.679 176.094 0.002 0.000 1.053 58 V CA 1.798 64.101 62.300 0.005 0.000 1.027 58 V CB -0.492 31.338 31.823 0.011 0.000 0.646 58 V HN 0.131 nan 8.190 nan 0.000 0.447 59 R N 0.033 120.536 120.500 0.005 0.000 2.080 59 R HA -0.173 4.167 4.340 0.000 0.000 0.236 59 R C 2.245 178.548 176.300 0.005 0.000 1.137 59 R CA 2.190 58.293 56.100 0.005 0.000 0.943 59 R CB -0.356 29.948 30.300 0.007 0.000 0.846 59 R HN 0.489 nan 8.270 nan 0.000 0.431 60 I N 0.430 121.005 120.570 0.008 0.000 2.202 60 I HA -0.249 3.921 4.170 0.000 0.000 0.242 60 I C 2.043 178.158 176.117 -0.003 0.000 1.091 60 I CA 0.528 61.836 61.300 0.013 0.000 1.368 60 I CB -0.265 37.751 38.000 0.026 0.000 1.058 60 I HN 0.189 nan 8.210 nan 0.000 0.410 61 L N 0.778 121.990 121.223 -0.019 0.000 2.043 61 L HA -0.235 4.105 4.340 0.000 0.000 0.212 61 L C 2.574 179.411 176.870 -0.054 0.000 1.075 61 L CA 1.731 56.538 54.840 -0.055 0.000 0.752 61 L CB -1.086 40.942 42.059 -0.051 0.000 0.891 61 L HN 0.174 nan 8.230 nan 0.000 0.432 62 R N -0.404 120.079 120.500 -0.027 0.000 2.193 62 R HA -0.143 4.197 4.340 0.000 0.000 0.229 62 R C 2.067 178.355 176.300 -0.019 0.000 1.110 62 R CA 1.364 57.452 56.100 -0.021 0.000 0.988 62 R CB -0.141 30.154 30.300 -0.009 0.000 0.871 62 R HN 0.547 nan 8.270 nan 0.000 0.458 63 Q N -1.896 117.897 119.800 -0.011 0.000 2.396 63 Q HA 0.055 4.395 4.340 0.000 0.000 0.209 63 Q C 1.079 177.086 176.000 0.012 0.000 0.906 63 Q CA 1.318 57.124 55.803 0.005 0.000 0.927 63 Q CB 0.871 29.620 28.738 0.018 0.000 1.069 63 Q HN 0.499 nan 8.270 nan 0.000 0.523 64 T N -2.655 111.886 114.554 -0.021 0.000 2.969 64 T HA 0.252 4.602 4.350 0.000 0.000 0.250 64 T C 0.730 175.297 174.700 -0.221 0.000 1.021 64 T CA -0.350 61.729 62.100 -0.034 0.000 1.003 64 T CB 0.073 68.938 68.868 -0.005 0.000 1.040 64 T HN -0.028 nan 8.240 nan 0.000 0.492 65 L N 2.668 123.764 121.223 -0.211 0.000 2.540 65 L HA 0.171 4.511 4.340 0.000 0.000 0.276 65 L C 1.383 178.173 176.870 -0.133 0.000 1.212 65 L CA 0.232 54.936 54.840 -0.227 0.000 0.893 65 L CB 0.524 42.501 42.059 -0.138 0.000 1.138 65 L HN 0.220 nan 8.230 nan 0.000 0.491 66 D N -0.025 120.300 120.400 -0.125 0.000 2.366 66 D HA -0.053 4.587 4.640 0.000 0.000 0.205 66 D C 1.275 177.551 176.300 -0.040 0.000 1.022 66 D CA 0.841 54.818 54.000 -0.038 0.000 0.868 66 D CB 0.513 41.324 40.800 0.018 0.000 0.953 66 D HN 0.719 nan 8.370 nan 0.000 0.514 67 T N -2.704 111.815 114.554 -0.058 0.000 2.437 67 T HA 0.448 4.798 4.350 0.000 0.000 0.186 67 T C 0.397 175.061 174.700 -0.060 0.000 0.692 67 T CA -0.606 61.465 62.100 -0.049 0.000 1.890 67 T CB 0.433 69.281 68.868 -0.033 0.000 3.035 67 T HN -0.157 nan 8.240 nan 0.000 0.386 68 R N -0.028 120.454 120.500 -0.030 0.000 2.621 68 R HA 0.505 4.845 4.340 0.000 0.000 0.284 68 R C -1.034 175.309 176.300 0.071 0.000 0.998 68 R CA -0.652 55.441 56.100 -0.012 0.000 0.895 68 R CB 2.351 32.606 30.300 -0.076 0.000 1.195 68 R HN 0.584 nan 8.270 nan 0.000 0.450 69 M N 2.178 121.820 119.600 0.069 0.000 2.249 69 M HA 0.240 4.720 4.480 0.000 0.000 0.351 69 M C -0.724 175.676 176.300 0.166 0.000 1.180 69 M CA -0.202 55.145 55.300 0.079 0.000 1.127 69 M CB 0.910 33.529 32.600 0.031 0.000 1.546 69 M HN 0.465 nan 8.290 nan 0.000 0.461 70 N N 5.286 124.066 118.700 0.133 0.000 2.569 70 N HA 0.306 5.046 4.740 0.000 0.000 0.254 70 N C -1.951 173.593 175.510 0.056 0.000 1.004 70 N CA -0.359 52.776 53.050 0.141 0.000 0.904 70 N CB 0.881 39.401 38.487 0.056 0.000 1.165 70 N HN 0.821 nan 8.380 nan 0.000 0.513 71 L N 2.727 123.984 121.223 0.057 0.000 2.283 71 L HA 0.325 4.665 4.340 0.000 0.000 0.287 71 L C -0.047 176.829 176.870 0.010 0.000 1.073 71 L CA -0.308 54.552 54.840 0.033 0.000 0.822 71 L CB 0.340 42.419 42.059 0.034 0.000 1.186 71 L HN 0.489 nan 8.230 nan 0.000 0.436 72 E N 6.824 127.014 120.200 -0.015 0.000 2.249 72 E HA 0.524 4.874 4.350 0.000 0.000 0.280 72 E C -0.588 175.979 176.600 -0.055 0.000 1.016 72 E CA -0.313 56.017 56.400 -0.116 0.000 0.830 72 E CB 1.699 31.237 29.700 -0.271 0.000 1.081 72 E HN 0.556 nan 8.360 nan 0.000 0.395 73 M N -0.602 118.947 119.600 -0.086 0.000 2.833 73 M HA 0.650 5.131 4.480 0.000 0.000 0.270 73 M C -1.457 174.847 176.300 0.006 0.000 1.209 73 M CA -1.128 54.191 55.300 0.031 0.000 0.826 73 M CB 1.363 33.994 32.600 0.052 0.000 1.657 73 M HN 0.355 nan 8.290 nan 0.000 0.492 74 A N 0.809 123.665 122.820 0.059 0.000 2.286 74 A HA 0.677 4.997 4.320 0.000 0.000 0.286 74 A C -0.104 177.498 177.584 0.030 0.000 1.097 74 A CA -0.736 51.327 52.037 0.043 0.000 0.821 74 A CB 0.722 19.757 19.000 0.058 0.000 1.076 74 A HN 0.715 nan 8.150 nan 0.000 0.490 75 V N 2.828 122.758 119.914 0.026 0.000 2.229 75 V HA 0.294 4.414 4.120 0.000 0.000 0.245 75 V C 0.569 176.675 176.094 0.020 0.000 1.243 75 V CA 0.642 62.955 62.300 0.022 0.000 1.176 75 V CB -1.134 30.702 31.823 0.022 0.000 1.323 75 V HN 0.988 nan 8.190 nan 0.000 0.499 76 T N -1.039 113.526 114.554 0.019 0.000 2.906 76 T HA 0.469 4.819 4.350 0.000 0.000 0.295 76 T C 0.696 175.404 174.700 0.012 0.000 1.061 76 T CA -0.603 61.506 62.100 0.015 0.000 1.000 76 T CB 2.403 71.280 68.868 0.015 0.000 1.103 76 T HN 0.257 nan 8.240 nan 0.000 0.486 77 E N 1.059 121.264 120.200 0.009 0.000 2.097 77 E HA -0.230 4.120 4.350 0.000 0.000 0.196 77 E C 1.788 178.392 176.600 0.007 0.000 1.000 77 E CA 2.176 58.580 56.400 0.007 0.000 0.804 77 E CB -0.227 29.477 29.700 0.005 0.000 0.740 77 E HN 0.866 nan 8.360 nan 0.000 0.454 78 E N -0.877 119.328 120.200 0.007 0.000 2.038 78 E HA -0.229 4.121 4.350 0.000 0.000 0.195 78 E C 1.893 178.498 176.600 0.009 0.000 1.000 78 E CA 1.656 58.060 56.400 0.006 0.000 0.803 78 E CB -0.118 29.584 29.700 0.005 0.000 0.750 78 E HN 0.247 nan 8.360 nan 0.000 0.448 79 M N 0.539 120.146 119.600 0.013 0.000 2.159 79 M HA -0.127 4.353 4.480 0.000 0.000 0.263 79 M C 2.416 178.724 176.300 0.014 0.000 1.063 79 M CA 1.137 56.447 55.300 0.017 0.000 1.110 79 M CB -0.855 31.760 32.600 0.025 0.000 1.374 79 M HN 0.264 nan 8.290 nan 0.000 0.411 80 L N -0.537 120.693 121.223 0.011 0.000 2.046 80 L HA -0.170 4.171 4.340 0.000 0.000 0.208 80 L C 2.585 179.458 176.870 0.005 0.000 1.077 80 L CA 1.189 56.034 54.840 0.008 0.000 0.747 80 L CB -0.792 41.271 42.059 0.007 0.000 0.896 80 L HN 0.261 nan 8.230 nan 0.000 0.432 81 A N -0.068 122.754 122.820 0.005 0.000 1.972 81 A HA -0.167 4.153 4.320 0.000 0.000 0.219 81 A C 2.085 179.671 177.584 0.003 0.000 1.169 81 A CA 1.239 53.277 52.037 0.003 0.000 0.635 81 A CB -0.376 18.626 19.000 0.002 0.000 0.810 81 A HN 0.299 nan 8.150 nan 0.000 0.446 82 I N -0.365 120.208 120.570 0.005 0.000 2.333 82 I HA -0.121 4.049 4.170 0.000 0.000 0.246 82 I C 2.910 179.030 176.117 0.005 0.000 1.106 82 I CA 1.265 62.569 61.300 0.006 0.000 1.411 82 I CB -1.662 36.343 38.000 0.009 0.000 1.082 82 I HN 0.335 nan 8.210 nan 0.000 0.420 83 A N 0.787 123.610 122.820 0.006 0.000 1.933 83 A HA -0.137 4.184 4.320 0.000 0.000 0.218 83 A C 2.517 180.098 177.584 -0.005 0.000 1.175 83 A CA 1.644 53.683 52.037 0.003 0.000 0.628 83 A CB -0.933 18.070 19.000 0.006 0.000 0.814 83 A HN 0.246 nan 8.150 nan 0.000 0.444 84 V N -0.332 119.579 119.914 -0.005 0.000 2.515 84 V HA -0.219 3.901 4.120 0.000 0.000 0.250 84 V C 2.414 178.503 176.094 -0.009 0.000 1.058 84 V CA 2.256 64.550 62.300 -0.009 0.000 1.064 84 V CB -0.493 31.325 31.823 -0.007 0.000 0.675 84 V HN 0.753 nan 8.190 nan 0.000 0.461 85 E N -0.365 119.832 120.200 -0.005 0.000 2.122 85 E HA -0.122 4.228 4.350 0.000 0.000 0.190 85 E C 2.182 178.779 176.600 -0.004 0.000 0.977 85 E CA 1.235 57.633 56.400 -0.004 0.000 0.820 85 E CB 0.100 29.800 29.700 -0.001 0.000 0.770 85 E HN 0.585 nan 8.360 nan 0.000 0.462 86 T N 0.321 114.874 114.554 -0.003 0.000 2.942 86 T HA -0.059 4.291 4.350 0.000 0.000 0.265 86 T C 0.585 175.281 174.700 -0.006 0.000 1.062 86 T CA 0.768 62.866 62.100 -0.002 0.000 1.139 86 T CB -0.046 68.823 68.868 0.002 0.000 0.883 86 T HN 0.051 nan 8.240 nan 0.000 0.468 87 K N 1.375 121.768 120.400 -0.012 0.000 3.244 87 K HA -0.107 4.213 4.320 0.000 0.000 0.270 87 K C -2.698 173.888 176.600 -0.025 0.000 1.016 87 K CA 0.118 56.391 56.287 -0.023 0.000 0.754 87 K CB -1.022 31.466 32.500 -0.021 0.000 1.326 87 K HN 0.324 nan 8.250 nan 0.000 0.465 88 P HA 0.019 nan 4.420 nan 0.000 0.274 88 P C 0.333 177.601 177.300 -0.052 0.000 1.231 88 P CA -0.126 62.970 63.100 -0.007 0.000 0.790 88 P CB 1.038 32.748 31.700 0.016 0.000 0.951 89 H N 1.415 120.382 119.070 -0.171 0.000 2.353 89 H HA 0.066 4.622 4.556 0.000 0.000 0.300 89 H C 0.109 175.117 175.328 -0.533 0.000 1.090 89 H CA 1.591 57.404 56.048 -0.392 0.000 1.327 89 H CB -0.189 29.248 29.762 -0.541 0.000 1.383 89 H HN 0.307 nan 8.280 nan 0.000 0.508 90 F N -1.613 118.345 119.950 0.013 0.000 2.556 90 F HA 0.454 4.981 4.527 0.000 0.000 0.327 90 F C -0.576 175.190 175.800 -0.056 0.000 1.059 90 F CA -0.951 57.011 58.000 -0.064 0.000 0.953 90 F CB 1.666 40.620 39.000 -0.076 0.000 1.227 90 F HN -0.088 nan 8.300 nan 0.000 0.478 91 C N 1.798 121.192 119.300 0.158 0.000 2.642 91 C HA 0.587 5.047 4.460 0.000 0.000 0.344 91 C C -1.133 173.888 174.990 0.051 0.000 1.110 91 C CA -1.049 58.012 59.018 0.071 0.000 1.298 91 C CB 0.414 28.178 27.740 0.039 0.000 1.827 91 C HN 0.946 nan 8.230 nan 0.000 0.467 92 C N 7.536 126.844 119.300 0.013 0.000 2.322 92 C HA 0.630 5.090 4.460 0.000 0.000 0.324 92 C C -0.419 174.558 174.990 -0.021 0.000 1.249 92 C CA -0.588 58.430 59.018 0.001 0.000 1.453 92 C CB -0.684 27.036 27.740 -0.035 0.000 2.145 92 C HN 0.846 nan 8.230 nan 0.000 0.466 93 L N 7.426 128.660 121.223 0.018 0.000 2.313 93 L HA 0.582 4.922 4.340 0.000 0.000 0.282 93 L C 0.293 177.172 176.870 0.016 0.000 1.092 93 L CA -0.094 54.752 54.840 0.011 0.000 0.831 93 L CB 0.713 42.792 42.059 0.034 0.000 1.159 93 L HN 0.633 nan 8.230 nan 0.000 0.442 94 V N 1.929 121.811 119.914 -0.053 0.000 3.001 94 V HA 0.715 4.835 4.120 0.000 0.000 0.314 94 V C -2.584 173.503 176.094 -0.012 0.000 1.099 94 V CA -2.257 60.001 62.300 -0.070 0.000 0.989 94 V CB 1.906 33.520 31.823 -0.348 0.000 1.040 94 V HN 0.521 nan 8.190 nan 0.000 0.434 95 P HA 0.471 nan 4.420 nan 0.000 0.282 95 P C -0.496 176.834 177.300 0.050 0.000 1.249 95 P CA -0.009 63.119 63.100 0.047 0.000 0.806 95 P CB 2.053 33.794 31.700 0.069 0.000 0.984 96 E N 0.636 120.867 120.200 0.053 0.000 2.568 96 E HA 0.103 4.453 4.350 0.000 0.000 0.220 96 E C 0.498 177.121 176.600 0.037 0.000 0.869 96 E CA 0.083 56.517 56.400 0.056 0.000 1.268 96 E CB 0.760 30.497 29.700 0.062 0.000 1.252 96 E HN 0.440 nan 8.360 nan 0.000 0.606 97 K N 0.343 120.764 120.400 0.034 0.000 1.815 97 K HA 0.323 4.644 4.320 0.000 0.000 0.292 97 K C 0.372 176.990 176.600 0.029 0.000 0.932 97 K CA -0.736 55.567 56.287 0.027 0.000 0.802 97 K CB 0.237 32.750 32.500 0.021 0.000 3.215 97 K HN -0.171 nan 8.250 nan 0.000 1.129 98 R N 1.964 122.479 120.500 0.024 0.000 2.849 98 R HA 0.006 4.346 4.340 0.000 0.000 0.238 98 R C -0.076 176.240 176.300 0.027 0.000 1.403 98 R CA 0.780 56.895 56.100 0.024 0.000 1.303 98 R CB -0.566 29.746 30.300 0.019 0.000 1.191 98 R HN 0.499 nan 8.270 nan 0.000 0.533 99 Q N -0.178 119.641 119.800 0.032 0.000 2.220 99 Q HA 0.201 4.542 4.340 0.000 0.000 0.205 99 Q C -0.184 175.842 176.000 0.043 0.000 0.865 99 Q CA -0.109 55.715 55.803 0.034 0.000 0.960 99 Q CB 0.990 29.750 28.738 0.035 0.000 1.097 99 Q HN 0.459 nan 8.270 nan 0.000 0.493 100 E N 0.343 120.569 120.200 0.045 0.000 2.292 100 E HA 0.345 4.695 4.350 0.000 0.000 0.258 100 E C -0.920 175.708 176.600 0.046 0.000 1.115 100 E CA -0.582 55.851 56.400 0.055 0.000 0.929 100 E CB 1.343 31.079 29.700 0.060 0.000 1.161 100 E HN -0.104 nan 8.360 nan 0.000 0.453 101 V N 3.425 123.370 119.914 0.052 0.000 2.266 101 V HA 0.117 4.237 4.120 0.000 0.000 0.266 101 V C 0.285 176.405 176.094 0.043 0.000 1.036 101 V CA 0.148 62.472 62.300 0.039 0.000 0.828 101 V CB -0.361 31.480 31.823 0.031 0.000 1.081 101 V HN 1.090 nan 8.190 nan 0.000 0.449 102 T N 1.931 116.508 114.554 0.038 0.000 7.087 102 T HA -0.297 4.053 4.350 0.000 0.000 0.579 102 T C 0.650 175.381 174.700 0.052 0.000 1.270 102 T CA 1.200 63.322 62.100 0.037 0.000 3.010 102 T CB -1.487 67.396 68.868 0.025 0.000 2.108 102 T HN 0.586 nan 8.240 nan 0.000 0.373 103 T N 1.877 116.458 114.554 0.046 0.000 2.788 103 T HA 0.440 4.790 4.350 0.000 0.000 0.287 103 T C 0.967 175.707 174.700 0.066 0.000 1.007 103 T CA 0.498 62.634 62.100 0.060 0.000 1.005 103 T CB 0.497 69.388 68.868 0.038 0.000 1.012 103 T HN 1.050 nan 8.240 nan 0.000 0.530 104 E N -0.462 119.793 120.200 0.092 0.000 2.476 104 E HA -0.167 4.183 4.350 0.000 0.000 0.251 104 E C 0.407 177.146 176.600 0.232 0.000 1.130 104 E CA 0.135 56.572 56.400 0.061 0.000 0.736 104 E CB -1.336 28.321 29.700 -0.072 0.000 1.298 104 E HN 0.901 nan 8.360 nan 0.000 0.400 105 G N 1.265 110.210 108.800 0.241 0.000 2.726 105 G HA2 0.338 4.298 3.960 0.000 0.000 0.283 105 G HA3 0.338 4.298 3.960 0.000 0.000 0.283 105 G C 0.586 175.586 174.900 0.166 0.000 0.689 105 G CA 0.159 45.356 45.100 0.162 0.000 2.087 105 G HN 0.374 nan 8.290 nan 0.000 0.546 106 G N 0.688 109.545 108.800 0.096 0.000 2.616 106 G HA2 0.424 4.384 3.960 0.000 0.000 0.268 106 G HA3 0.424 4.384 3.960 0.000 0.000 0.268 106 G C 0.180 175.120 174.900 0.067 0.000 1.213 106 G CA -0.934 44.150 45.100 -0.026 0.000 0.926 106 G HN 0.582 nan 8.290 nan 0.000 0.523 107 L N 0.033 121.312 121.223 0.092 0.000 2.456 107 L HA 0.110 4.450 4.340 0.000 0.000 0.272 107 L C -0.123 176.772 176.870 0.042 0.000 1.189 107 L CA -0.448 54.444 54.840 0.086 0.000 0.846 107 L CB 0.862 42.980 42.059 0.097 0.000 1.111 107 L HN 0.430 nan 8.230 nan 0.000 0.475 108 D N 3.580 124.003 120.400 0.040 0.000 2.453 108 D HA 0.121 4.761 4.640 0.000 0.000 0.223 108 D C 0.699 177.014 176.300 0.025 0.000 1.183 108 D CA -0.222 53.795 54.000 0.028 0.000 0.933 108 D CB 0.972 41.788 40.800 0.027 0.000 1.038 108 D HN 0.283 nan 8.370 nan 0.000 0.513 109 V N 3.695 123.622 119.914 0.021 0.000 2.331 109 V HA -0.065 4.055 4.120 0.000 0.000 0.242 109 V C 2.523 178.628 176.094 0.017 0.000 1.034 109 V CA 1.414 63.727 62.300 0.020 0.000 1.027 109 V CB -0.838 30.996 31.823 0.019 0.000 0.667 109 V HN 0.595 nan 8.190 nan 0.000 0.457 110 A N 0.954 123.784 122.820 0.016 0.000 1.948 110 A HA -0.169 4.151 4.320 0.000 0.000 0.220 110 A C 2.264 179.857 177.584 0.014 0.000 1.177 110 A CA 2.185 54.231 52.037 0.016 0.000 0.636 110 A CB -1.164 17.846 19.000 0.016 0.000 0.815 110 A HN 0.578 nan 8.150 nan 0.000 0.449 111 G N -1.935 106.874 108.800 0.014 0.000 2.712 111 G HA2 0.143 4.103 3.960 0.000 0.000 0.212 111 G HA3 0.143 4.103 3.960 0.000 0.000 0.212 111 G C 0.913 175.822 174.900 0.014 0.000 1.142 111 G CA 0.507 45.615 45.100 0.013 0.000 0.789 111 G HN 0.617 nan 8.290 nan 0.000 0.535 112 Q N -0.412 119.397 119.800 0.015 0.000 2.333 112 Q HA 0.281 4.621 4.340 0.000 0.000 0.365 112 Q C 1.301 177.309 176.000 0.014 0.000 0.882 112 Q CA -0.465 55.347 55.803 0.015 0.000 1.124 112 Q CB 0.735 29.484 28.738 0.017 0.000 1.345 112 Q HN 0.268 nan 8.270 nan 0.000 0.409 113 R N 0.688 121.195 120.500 0.012 0.000 2.112 113 R HA -0.187 4.153 4.340 0.000 0.000 0.242 113 R C 1.125 177.430 176.300 0.009 0.000 1.137 113 R CA 1.868 57.975 56.100 0.011 0.000 0.944 113 R CB 0.037 30.343 30.300 0.009 0.000 0.857 113 R HN 0.350 nan 8.270 nan 0.000 0.435 114 D N 0.167 120.572 120.400 0.008 0.000 2.117 114 D HA -0.167 4.473 4.640 0.000 0.000 0.197 114 D C 1.757 178.062 176.300 0.008 0.000 0.987 114 D CA 1.089 55.093 54.000 0.007 0.000 0.829 114 D CB -0.107 40.697 40.800 0.006 0.000 0.961 114 D HN 0.219 nan 8.370 nan 0.000 0.460 115 K N 0.106 120.512 120.400 0.010 0.000 2.002 115 K HA -0.135 4.185 4.320 0.000 0.000 0.209 115 K C 2.065 178.673 176.600 0.013 0.000 1.048 115 K CA 1.038 57.332 56.287 0.011 0.000 0.930 115 K CB 0.045 32.553 32.500 0.013 0.000 0.714 115 K HN -0.078 nan 8.250 nan 0.000 0.438 116 M N 0.798 120.407 119.600 0.015 0.000 2.117 116 M HA -0.144 4.337 4.480 0.000 0.000 0.262 116 M C 2.203 178.512 176.300 0.014 0.000 1.065 116 M CA 1.490 56.800 55.300 0.017 0.000 1.114 116 M CB -1.215 31.396 32.600 0.019 0.000 1.361 116 M HN 0.229 nan 8.290 nan 0.000 0.408 117 R N 0.647 121.154 120.500 0.010 0.000 2.096 117 R HA -0.190 4.150 4.340 0.000 0.000 0.240 117 R C 1.645 177.949 176.300 0.006 0.000 1.139 117 R CA 2.016 58.120 56.100 0.007 0.000 0.952 117 R CB -0.156 30.147 30.300 0.005 0.000 0.854 117 R HN 0.368 nan 8.270 nan 0.000 0.436 118 D N 0.095 120.499 120.400 0.006 0.000 2.117 118 D HA -0.143 4.498 4.640 0.000 0.000 0.197 118 D C 1.769 178.073 176.300 0.006 0.000 0.987 118 D CA 1.381 55.385 54.000 0.005 0.000 0.829 118 D CB -0.304 40.499 40.800 0.005 0.000 0.961 118 D HN 0.399 nan 8.370 nan 0.000 0.460 119 A N 0.913 123.739 122.820 0.009 0.000 1.865 119 A HA -0.209 4.111 4.320 0.000 0.000 0.217 119 A C 2.613 180.204 177.584 0.011 0.000 1.191 119 A CA 1.565 53.609 52.037 0.011 0.000 0.623 119 A CB -1.062 17.947 19.000 0.015 0.000 0.826 119 A HN 0.358 nan 8.150 nan 0.000 0.444 120 C N -0.542 118.766 119.300 0.013 0.000 2.429 120 C HA -0.069 4.391 4.460 0.000 0.000 0.277 120 C C 2.747 177.741 174.990 0.007 0.000 1.262 120 C CA 1.307 60.334 59.018 0.015 0.000 1.733 120 C CB -0.821 26.929 27.740 0.017 0.000 2.010 120 C HN 0.635 nan 8.230 nan 0.000 0.483 121 K N 1.029 121.431 120.400 0.004 0.000 2.057 121 K HA -0.073 4.247 4.320 0.000 0.000 0.206 121 K C 2.250 178.849 176.600 -0.003 0.000 1.050 121 K CA 1.308 57.595 56.287 -0.001 0.000 0.935 121 K CB -0.347 32.153 32.500 -0.001 0.000 0.715 121 K HN 0.476 nan 8.250 nan 0.000 0.439 122 R N 0.289 120.789 120.500 -0.001 0.000 2.081 122 R HA -0.042 4.298 4.340 0.000 0.000 0.235 122 R C 2.532 178.829 176.300 -0.006 0.000 1.131 122 R CA 1.228 57.327 56.100 -0.003 0.000 0.960 122 R CB -0.249 30.051 30.300 -0.001 0.000 0.856 122 R HN 0.180 nan 8.270 nan 0.000 0.436 123 L N -0.195 121.026 121.223 -0.005 0.000 2.072 123 L HA -0.084 4.256 4.340 0.000 0.000 0.205 123 L C 2.686 179.544 176.870 -0.020 0.000 1.079 123 L CA 1.050 55.883 54.840 -0.010 0.000 0.752 123 L CB -0.558 41.500 42.059 -0.002 0.000 0.906 123 L HN 0.214 nan 8.230 nan 0.000 0.436 124 A N 0.109 122.920 122.820 -0.014 0.000 1.908 124 A HA -0.252 4.068 4.320 0.000 0.000 0.218 124 A C 1.815 179.383 177.584 -0.026 0.000 1.181 124 A CA 2.106 54.130 52.037 -0.020 0.000 0.627 124 A CB -0.607 18.388 19.000 -0.010 0.000 0.818 124 A HN 0.378 nan 8.150 nan 0.000 0.445 125 D N -0.116 120.272 120.400 -0.019 0.000 2.309 125 D HA 0.029 4.669 4.640 0.000 0.000 0.212 125 D C 1.641 177.926 176.300 -0.024 0.000 0.968 125 D CA 1.200 55.188 54.000 -0.019 0.000 0.882 125 D CB -0.185 40.607 40.800 -0.013 0.000 0.918 125 D HN 0.486 nan 8.370 nan 0.000 0.503 126 A N -0.559 122.243 122.820 -0.030 0.000 2.308 126 A HA 0.482 4.802 4.320 0.000 0.000 0.217 126 A C 1.721 179.272 177.584 -0.054 0.000 1.216 126 A CA 0.689 52.705 52.037 -0.035 0.000 0.864 126 A CB 0.012 18.994 19.000 -0.031 0.000 0.902 126 A HN 0.180 nan 8.150 nan 0.000 0.499 127 G N -0.442 108.319 108.800 -0.064 0.000 2.143 127 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 127 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 127 G C -0.000 174.800 174.900 -0.165 0.000 0.991 127 G CA 0.319 45.359 45.100 -0.099 0.000 0.689 127 G HN 0.499 nan 8.290 nan 0.000 0.522 128 I N 1.091 121.582 120.570 -0.131 0.000 2.315 128 I HA 0.227 4.397 4.170 0.000 0.000 0.291 128 I C 0.764 176.811 176.117 -0.116 0.000 1.006 128 I CA -0.517 60.689 61.300 -0.157 0.000 1.265 128 I CB 1.202 39.153 38.000 -0.082 0.000 1.387 128 I HN 0.073 nan 8.210 nan 0.000 0.475 129 Q N 5.497 125.195 119.800 -0.170 0.000 2.281 129 Q HA 0.246 4.586 4.340 0.000 0.000 0.267 129 Q C -0.679 175.390 176.000 0.115 0.000 1.053 129 Q CA -0.238 55.572 55.803 0.011 0.000 0.905 129 Q CB 1.516 30.296 28.738 0.070 0.000 1.195 129 Q HN 0.449 nan 8.270 nan 0.000 0.398 130 V N 2.252 122.240 119.914 0.123 0.000 2.481 130 V HA 0.295 4.415 4.120 0.000 0.000 0.286 130 V C 0.160 176.355 176.094 0.169 0.000 1.042 130 V CA -0.345 62.023 62.300 0.114 0.000 0.928 130 V CB 1.600 33.467 31.823 0.073 0.000 0.986 130 V HN 0.687 nan 8.190 nan 0.000 0.462 131 S N 5.073 120.850 115.700 0.129 0.000 2.500 131 S HA 0.734 5.204 4.470 0.000 0.000 0.301 131 S C -0.995 173.673 174.600 0.114 0.000 1.092 131 S CA -0.680 57.612 58.200 0.153 0.000 1.030 131 S CB 0.980 64.230 63.200 0.083 0.000 1.031 131 S HN 0.569 nan 8.310 nan 0.000 0.483 132 L N 4.739 126.031 121.223 0.114 0.000 2.280 132 L HA 0.498 4.838 4.340 0.000 0.000 0.287 132 L C -0.575 176.363 176.870 0.112 0.000 1.023 132 L CA -0.710 54.188 54.840 0.096 0.000 0.819 132 L CB 0.991 43.086 42.059 0.060 0.000 1.212 132 L HN 0.708 nan 8.230 nan 0.000 0.420 133 F N 6.835 126.775 119.950 -0.017 0.000 2.468 133 F HA 0.483 5.011 4.527 0.000 0.000 0.356 133 F C 0.090 175.874 175.800 -0.027 0.000 1.167 133 F CA -0.487 57.492 58.000 -0.034 0.000 1.135 133 F CB 0.140 39.089 39.000 -0.085 0.000 1.197 133 F HN 0.312 nan 8.300 nan 0.000 0.569 134 I N 2.112 122.436 120.570 -0.409 0.000 2.969 134 I HA 0.524 4.694 4.170 0.000 0.000 0.307 134 I C -1.208 174.697 176.117 -0.352 0.000 1.149 134 I CA -1.359 59.758 61.300 -0.306 0.000 1.008 134 I CB 1.886 39.821 38.000 -0.109 0.000 1.232 134 I HN 0.333 nan 8.210 nan 0.000 0.435 135 D N 2.670 122.947 120.400 -0.204 0.000 2.357 135 D HA 0.307 4.948 4.640 0.000 0.000 0.242 135 D C 0.396 176.643 176.300 -0.088 0.000 1.153 135 D CA -0.555 53.367 54.000 -0.129 0.000 0.918 135 D CB 0.851 41.617 40.800 -0.057 0.000 1.181 135 D HN 0.795 nan 8.370 nan 0.000 0.435 136 A N 0.868 123.645 122.820 -0.071 0.000 3.052 136 A HA 0.176 4.496 4.320 0.000 0.000 0.266 136 A C -0.266 177.304 177.584 -0.023 0.000 1.855 136 A CA -0.238 51.777 52.037 -0.037 0.000 1.473 136 A CB -1.117 17.861 19.000 -0.037 0.000 1.038 136 A HN 0.486 nan 8.150 nan 0.000 0.619 137 D N 0.063 120.456 120.400 -0.011 0.000 2.375 137 D HA 0.377 5.018 4.640 0.000 0.000 0.247 137 D C 0.981 177.294 176.300 0.022 0.000 1.061 137 D CA -0.486 53.508 54.000 -0.009 0.000 0.834 137 D CB 1.337 42.130 40.800 -0.012 0.000 1.247 137 D HN 0.250 nan 8.370 nan 0.000 0.489 138 E N 1.930 122.117 120.200 -0.022 0.000 2.026 138 E HA -0.256 4.095 4.350 0.000 0.000 0.206 138 E C 1.224 177.883 176.600 0.099 0.000 1.028 138 E CA 1.879 58.262 56.400 -0.029 0.000 0.845 138 E CB 0.115 29.701 29.700 -0.189 0.000 0.772 138 E HN 0.643 nan 8.360 nan 0.000 0.462 139 E N -0.304 119.919 120.200 0.039 0.000 2.097 139 E HA -0.244 4.106 4.350 0.000 0.000 0.196 139 E C 2.185 178.820 176.600 0.058 0.000 1.000 139 E CA 1.132 57.563 56.400 0.052 0.000 0.804 139 E CB -0.139 29.573 29.700 0.021 0.000 0.740 139 E HN 0.335 nan 8.360 nan 0.000 0.454 140 Q N 0.181 120.007 119.800 0.044 0.000 2.167 140 Q HA -0.102 4.239 4.340 0.000 0.000 0.202 140 Q C 2.294 178.318 176.000 0.041 0.000 0.970 140 Q CA 0.939 56.761 55.803 0.031 0.000 0.855 140 Q CB -0.082 28.661 28.738 0.009 0.000 0.911 140 Q HN 0.429 nan 8.270 nan 0.000 0.438 141 I N 0.437 121.056 120.570 0.083 0.000 2.500 141 I HA -0.213 3.957 4.170 0.000 0.000 0.252 141 I C 2.176 178.322 176.117 0.049 0.000 1.142 141 I CA 0.885 62.232 61.300 0.078 0.000 1.451 141 I CB -0.075 38.033 38.000 0.180 0.000 1.093 141 I HN 0.085 nan 8.210 nan 0.000 0.430 142 K N 0.929 121.402 120.400 0.121 0.000 2.103 142 K HA -0.027 4.293 4.320 0.000 0.000 0.204 142 K C 2.238 178.854 176.600 0.026 0.000 1.052 142 K CA 1.299 57.631 56.287 0.075 0.000 0.945 142 K CB -0.129 32.461 32.500 0.150 0.000 0.722 142 K HN 0.267 nan 8.250 nan 0.000 0.443 143 A N 1.612 124.451 122.820 0.031 0.000 1.929 143 A HA -0.023 4.297 4.320 0.000 0.000 0.216 143 A C 2.373 179.960 177.584 0.005 0.000 1.176 143 A CA 1.505 53.552 52.037 0.017 0.000 0.628 143 A CB -0.488 18.524 19.000 0.020 0.000 0.816 143 A HN 0.288 nan 8.150 nan 0.000 0.444 144 A N 0.099 122.920 122.820 0.002 0.000 1.883 144 A HA 0.089 4.410 4.320 0.000 0.000 0.217 144 A C 2.458 180.030 177.584 -0.021 0.000 1.186 144 A CA 2.218 54.252 52.037 -0.005 0.000 0.624 144 A CB -0.962 18.033 19.000 -0.008 0.000 0.822 144 A HN 1.073 nan 8.150 nan 0.000 0.444 145 A N -0.971 121.824 122.820 -0.042 0.000 2.014 145 A HA 0.001 4.321 4.320 0.000 0.000 0.218 145 A C 1.918 179.477 177.584 -0.040 0.000 1.163 145 A CA 1.867 53.868 52.037 -0.060 0.000 0.652 145 A CB -0.321 18.618 19.000 -0.101 0.000 0.808 145 A HN 0.508 nan 8.150 nan 0.000 0.449 146 E N 0.229 120.414 120.200 -0.025 0.000 2.072 146 E HA -0.121 4.229 4.350 0.000 0.000 0.190 146 E C 1.876 178.470 176.600 -0.010 0.000 0.982 146 E CA 1.677 58.068 56.400 -0.015 0.000 0.803 146 E CB -0.380 29.317 29.700 -0.005 0.000 0.755 146 E HN 0.508 nan 8.360 nan 0.000 0.453 147 V N -2.737 117.173 119.914 -0.006 0.000 3.141 147 V HA 0.244 4.364 4.120 0.000 0.000 0.265 147 V C 1.488 177.580 176.094 -0.003 0.000 1.126 147 V CA 1.101 63.400 62.300 -0.001 0.000 1.141 147 V CB -0.565 31.261 31.823 0.005 0.000 0.743 147 V HN 0.356 nan 8.190 nan 0.000 0.492 148 G N -0.516 108.278 108.800 -0.010 0.000 2.144 148 G HA2 -0.022 3.938 3.960 0.000 0.000 0.218 148 G HA3 -0.022 3.938 3.960 0.000 0.000 0.218 148 G C 0.283 175.179 174.900 -0.006 0.000 0.988 148 G CA 0.067 45.159 45.100 -0.012 0.000 0.659 148 G HN 1.671 nan 8.290 nan 0.000 0.522 149 A N 0.902 123.722 122.820 0.000 0.000 2.492 149 A HA 0.661 4.981 4.320 0.000 0.000 0.254 149 A C 0.078 177.664 177.584 0.004 0.000 1.091 149 A CA -0.224 51.826 52.037 0.021 0.000 0.768 149 A CB 0.638 19.658 19.000 0.033 0.000 1.028 149 A HN 0.180 nan 8.150 nan 0.000 0.498 150 P HA 0.038 nan 4.420 nan 0.000 0.221 150 P C -0.003 177.214 177.300 -0.138 0.000 1.155 150 P CA 0.938 64.019 63.100 -0.030 0.000 0.812 150 P CB 0.204 31.943 31.700 0.064 0.000 0.801 151 F N 0.475 120.415 119.950 -0.016 0.000 2.579 151 F HA 0.533 5.060 4.527 0.000 0.000 0.324 151 F C 0.553 176.343 175.800 -0.016 0.000 1.058 151 F CA -1.129 56.857 58.000 -0.024 0.000 0.944 151 F CB 1.837 40.830 39.000 -0.012 0.000 1.245 151 F HN -0.262 nan 8.300 nan 0.000 0.477 152 I N -0.790 119.902 120.570 0.204 0.000 2.802 152 I HA 0.585 4.755 4.170 0.000 0.000 0.298 152 I C -1.621 174.571 176.117 0.125 0.000 1.176 152 I CA -0.742 60.624 61.300 0.110 0.000 1.025 152 I CB 2.389 40.405 38.000 0.026 0.000 1.243 152 I HN 0.593 nan 8.210 nan 0.000 0.424 153 E N 5.735 125.986 120.200 0.084 0.000 2.220 153 E HA 0.514 4.864 4.350 0.000 0.000 0.256 153 E C -1.275 175.289 176.600 -0.061 0.000 0.881 153 E CA -0.773 55.678 56.400 0.087 0.000 0.766 153 E CB 1.660 31.482 29.700 0.204 0.000 1.187 153 E HN 0.680 nan 8.360 nan 0.000 0.419 154 I N 3.907 124.448 120.570 -0.047 0.000 2.556 154 I HA 0.027 4.197 4.170 0.000 0.000 0.284 154 I C 0.695 176.746 176.117 -0.109 0.000 1.114 154 I CA -0.086 61.146 61.300 -0.113 0.000 1.418 154 I CB 0.431 38.401 38.000 -0.049 0.000 1.394 154 I HN 0.538 nan 8.210 nan 0.000 0.552 155 H N 5.953 124.767 119.070 -0.426 0.000 3.015 155 H HA 0.069 4.625 4.556 0.000 0.000 0.268 155 H C 0.651 175.941 175.328 -0.064 0.000 1.113 155 H CA -0.503 55.342 56.048 -0.339 0.000 1.479 155 H CB 0.703 30.151 29.762 -0.523 0.000 1.493 155 H HN 0.765 nan 8.280 nan 0.000 0.486 156 T N 0.975 115.677 114.554 0.247 0.000 3.235 156 T HA 0.098 4.449 4.350 0.000 0.000 0.251 156 T C 1.957 176.786 174.700 0.216 0.000 1.060 156 T CA 0.033 62.237 62.100 0.173 0.000 0.949 156 T CB 0.381 69.360 68.868 0.185 0.000 1.020 156 T HN 0.659 nan 8.240 nan 0.000 0.564 157 G N 0.977 109.823 108.800 0.077 0.000 2.440 157 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 157 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 157 G C 1.658 176.549 174.900 -0.015 0.000 1.154 157 G CA 0.981 46.144 45.100 0.104 0.000 0.767 157 G HN 0.627 nan 8.290 nan 0.000 0.552 158 C N -0.681 118.520 119.300 -0.166 0.000 2.440 158 C HA -0.001 4.459 4.460 0.000 0.000 0.278 158 C C 2.420 177.420 174.990 0.016 0.000 1.295 158 C CA 0.667 59.644 59.018 -0.068 0.000 1.738 158 C CB -1.134 26.548 27.740 -0.097 0.000 1.987 158 C HN 0.594 nan 8.230 nan 0.000 0.492 159 Y N 2.368 122.640 120.300 -0.047 0.000 2.181 159 Y HA -0.111 4.439 4.550 0.000 0.000 0.288 159 Y C 2.418 178.330 175.900 0.020 0.000 1.146 159 Y CA 1.675 59.770 58.100 -0.009 0.000 1.164 159 Y CB -0.554 37.906 38.460 -0.001 0.000 0.982 159 Y HN 0.190 nan 8.280 nan 0.000 0.515 160 A N 0.073 122.864 122.820 -0.048 0.000 1.972 160 A HA -0.153 4.167 4.320 0.000 0.000 0.219 160 A C 1.646 179.170 177.584 -0.101 0.000 1.169 160 A CA 1.858 53.830 52.037 -0.108 0.000 0.635 160 A CB -0.619 18.454 19.000 0.122 0.000 0.810 160 A HN 0.592 nan 8.150 nan 0.000 0.446 161 D N 0.102 120.475 120.400 -0.045 0.000 2.340 161 D HA 0.268 4.908 4.640 0.000 0.000 0.220 161 D C 0.898 177.165 176.300 -0.056 0.000 1.039 161 D CA 0.711 54.694 54.000 -0.029 0.000 0.866 161 D CB -0.300 40.505 40.800 0.009 0.000 0.913 161 D HN 0.425 nan 8.370 nan 0.000 0.523 162 A N 1.259 124.019 122.820 -0.099 0.000 2.565 162 A HA -0.057 4.263 4.320 0.000 0.000 0.237 162 A C 1.418 178.958 177.584 -0.073 0.000 1.053 162 A CA 0.313 52.298 52.037 -0.086 0.000 0.755 162 A CB 0.576 19.503 19.000 -0.121 0.000 0.980 162 A HN -0.124 nan 8.150 nan 0.000 0.506 163 K N 0.676 121.048 120.400 -0.046 0.000 2.276 163 K HA 0.051 4.371 4.320 0.000 0.000 0.198 163 K C 1.006 177.585 176.600 -0.035 0.000 1.052 163 K CA 1.482 57.747 56.287 -0.037 0.000 0.984 163 K CB -0.170 32.316 32.500 -0.024 0.000 0.836 163 K HN 0.922 nan 8.250 nan 0.000 0.490 164 T N -1.172 113.363 114.554 -0.031 0.000 2.940 164 T HA 0.293 4.643 4.350 0.000 0.000 0.288 164 T C 0.665 175.350 174.700 -0.025 0.000 1.033 164 T CA -0.778 61.308 62.100 -0.024 0.000 1.033 164 T CB 1.850 70.709 68.868 -0.015 0.000 1.079 164 T HN -0.200 nan 8.240 nan 0.000 0.496 165 D N 0.982 121.372 120.400 -0.016 0.000 2.123 165 D HA -0.081 4.559 4.640 0.000 0.000 0.196 165 D C 2.314 178.615 176.300 0.001 0.000 0.992 165 D CA 1.703 55.698 54.000 -0.008 0.000 0.833 165 D CB -0.617 40.182 40.800 -0.000 0.000 0.954 165 D HN 0.753 nan 8.370 nan 0.000 0.455 166 A N 1.024 123.845 122.820 0.001 0.000 1.877 166 A HA -0.219 4.101 4.320 0.000 0.000 0.216 166 A C 2.135 179.723 177.584 0.008 0.000 1.186 166 A CA 1.649 53.689 52.037 0.006 0.000 0.620 166 A CB -0.595 18.407 19.000 0.003 0.000 0.822 166 A HN 0.181 nan 8.150 nan 0.000 0.443 167 E N -0.912 119.287 120.200 -0.001 0.000 2.058 167 E HA -0.267 4.083 4.350 0.000 0.000 0.194 167 E C 2.293 178.896 176.600 0.006 0.000 0.997 167 E CA 1.584 57.983 56.400 -0.002 0.000 0.801 167 E CB -0.149 29.542 29.700 -0.015 0.000 0.746 167 E HN 0.776 nan 8.360 nan 0.000 0.450 168 Q N -0.032 119.761 119.800 -0.011 0.000 2.084 168 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 168 Q C 2.096 178.158 176.000 0.103 0.000 0.978 168 Q CA 1.367 57.165 55.803 -0.008 0.000 0.844 168 Q CB -0.105 28.575 28.738 -0.097 0.000 0.898 168 Q HN 0.276 nan 8.270 nan 0.000 0.426 169 A N 0.575 123.438 122.820 0.071 0.000 1.883 169 A HA -0.289 4.031 4.320 0.000 0.000 0.217 169 A C 1.976 179.604 177.584 0.073 0.000 1.186 169 A CA 1.760 53.846 52.037 0.081 0.000 0.624 169 A CB -0.791 18.237 19.000 0.048 0.000 0.822 169 A HN 0.568 nan 8.150 nan 0.000 0.444 170 Q N -0.952 118.878 119.800 0.051 0.000 2.061 170 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 170 Q C 1.908 177.938 176.000 0.050 0.000 0.984 170 Q CA 1.701 57.526 55.803 0.037 0.000 0.846 170 Q CB -0.101 28.650 28.738 0.021 0.000 0.902 170 Q HN 0.600 nan 8.270 nan 0.000 0.421 171 E N 0.486 120.736 120.200 0.083 0.000 2.106 171 E HA -0.166 4.184 4.350 0.000 0.000 0.192 171 E C 1.939 178.611 176.600 0.120 0.000 0.984 171 E CA 0.480 56.946 56.400 0.110 0.000 0.806 171 E CB -0.327 29.471 29.700 0.164 0.000 0.750 171 E HN 0.358 nan 8.360 nan 0.000 0.458 172 L N 0.682 122.010 121.223 0.175 0.000 2.056 172 L HA -0.091 4.249 4.340 0.000 0.000 0.207 172 L C 2.108 178.975 176.870 -0.006 0.000 1.078 172 L CA 1.811 56.680 54.840 0.048 0.000 0.749 172 L CB -0.949 41.187 42.059 0.129 0.000 0.901 172 L HN 0.010 nan 8.230 nan 0.000 0.433 173 A N 0.301 123.134 122.820 0.022 0.000 1.883 173 A HA -0.250 4.070 4.320 0.000 0.000 0.217 173 A C 2.310 179.889 177.584 -0.009 0.000 1.186 173 A CA 1.657 53.696 52.037 0.004 0.000 0.624 173 A CB -0.554 18.451 19.000 0.009 0.000 0.822 173 A HN 0.457 nan 8.150 nan 0.000 0.444 174 R N -0.517 119.979 120.500 -0.006 0.000 2.115 174 R HA -0.182 4.158 4.340 0.000 0.000 0.239 174 R C 2.054 178.341 176.300 -0.023 0.000 1.133 174 R CA 1.825 57.916 56.100 -0.016 0.000 0.935 174 R CB -0.689 29.603 30.300 -0.014 0.000 0.853 174 R HN 0.505 nan 8.270 nan 0.000 0.433 175 I N 0.833 121.380 120.570 -0.039 0.000 2.145 175 I HA -0.302 3.868 4.170 0.000 0.000 0.244 175 I C 2.590 178.683 176.117 -0.040 0.000 1.075 175 I CA 1.751 63.017 61.300 -0.057 0.000 1.332 175 I CB -1.672 36.254 38.000 -0.125 0.000 1.033 175 I HN 0.231 nan 8.210 nan 0.000 0.410 176 A N 1.131 123.926 122.820 -0.041 0.000 1.883 176 A HA -0.207 4.113 4.320 0.000 0.000 0.217 176 A C 2.302 179.887 177.584 0.002 0.000 1.186 176 A CA 1.643 53.666 52.037 -0.023 0.000 0.624 176 A CB -0.407 18.580 19.000 -0.022 0.000 0.822 176 A HN 0.330 nan 8.150 nan 0.000 0.444 177 K N -0.017 120.386 120.400 0.004 0.000 2.057 177 K HA -0.020 4.300 4.320 0.000 0.000 0.206 177 K C 2.261 178.901 176.600 0.067 0.000 1.050 177 K CA 1.341 57.641 56.287 0.021 0.000 0.935 177 K CB -0.973 31.521 32.500 -0.010 0.000 0.715 177 K HN 0.440 nan 8.250 nan 0.000 0.439 178 A N 1.776 124.626 122.820 0.051 0.000 1.933 178 A HA -0.069 4.251 4.320 0.000 0.000 0.218 178 A C 2.469 180.114 177.584 0.102 0.000 1.175 178 A CA 2.076 54.173 52.037 0.100 0.000 0.628 178 A CB -0.600 18.426 19.000 0.044 0.000 0.814 178 A HN 0.324 nan 8.150 nan 0.000 0.444 179 A N -1.152 121.695 122.820 0.044 0.000 1.898 179 A HA -0.043 4.277 4.320 0.000 0.000 0.216 179 A C 2.301 179.898 177.584 0.021 0.000 1.181 179 A CA 2.175 54.223 52.037 0.019 0.000 0.620 179 A CB -1.179 17.821 19.000 -0.000 0.000 0.819 179 A HN 0.414 nan 8.150 nan 0.000 0.442 180 T N -0.720 113.860 114.554 0.044 0.000 2.746 180 T HA -0.111 4.239 4.350 0.000 0.000 0.267 180 T C 1.610 176.355 174.700 0.075 0.000 1.039 180 T CA 1.538 63.665 62.100 0.045 0.000 1.142 180 T CB -0.369 68.531 68.868 0.052 0.000 0.866 180 T HN 0.466 nan 8.240 nan 0.000 0.444 181 F N 2.263 122.195 119.950 -0.030 0.000 2.186 181 F HA 0.090 4.617 4.527 0.000 0.000 0.299 181 F C 2.366 178.145 175.800 -0.034 0.000 1.090 181 F CA 0.697 58.679 58.000 -0.030 0.000 1.307 181 F CB -0.711 38.272 39.000 -0.028 0.000 1.019 181 F HN 0.134 nan 8.300 nan 0.000 0.489 182 A N 0.351 123.063 122.820 -0.181 0.000 1.930 182 A HA 0.049 4.369 4.320 0.000 0.000 0.217 182 A C 2.429 179.867 177.584 -0.243 0.000 1.175 182 A CA 1.448 53.318 52.037 -0.277 0.000 0.627 182 A CB -1.494 17.435 19.000 -0.119 0.000 0.815 182 A HN 0.461 nan 8.150 nan 0.000 0.443 183 A N 0.524 123.252 122.820 -0.153 0.000 1.940 183 A HA -0.124 4.196 4.320 0.000 0.000 0.219 183 A C 2.499 179.996 177.584 -0.145 0.000 1.176 183 A CA 2.355 54.314 52.037 -0.129 0.000 0.631 183 A CB -0.953 18.002 19.000 -0.074 0.000 0.814 183 A HN 1.015 nan 8.150 nan 0.000 0.446 184 S N -0.566 115.035 115.700 -0.165 0.000 2.402 184 S HA -0.048 4.422 4.470 0.000 0.000 0.229 184 S C 1.311 175.793 174.600 -0.197 0.000 1.021 184 S CA 1.343 59.453 58.200 -0.150 0.000 0.974 184 S CB -0.470 62.663 63.200 -0.112 0.000 0.800 184 S HN 0.243 nan 8.310 nan 0.000 0.484 185 L N 1.928 122.970 121.223 -0.301 0.000 2.645 185 L HA 0.377 4.717 4.340 0.000 0.000 0.235 185 L C 1.768 178.525 176.870 -0.190 0.000 1.150 185 L CA 0.786 55.465 54.840 -0.268 0.000 0.911 185 L CB -0.784 41.055 42.059 -0.366 0.000 1.077 185 L HN 0.593 nan 8.230 nan 0.000 0.438 186 G N -0.779 107.920 108.800 -0.169 0.000 2.148 186 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 186 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 186 G C 0.275 175.067 174.900 -0.180 0.000 0.981 186 G CA 0.089 45.099 45.100 -0.149 0.000 0.670 186 G HN 0.278 nan 8.290 nan 0.000 0.528 187 L N -0.108 120.994 121.223 -0.202 0.000 2.357 187 L HA 0.523 4.863 4.340 0.000 0.000 0.273 187 L C 0.780 177.480 176.870 -0.284 0.000 1.080 187 L CA -0.682 54.020 54.840 -0.230 0.000 0.803 187 L CB 1.163 43.108 42.059 -0.189 0.000 1.174 187 L HN 0.012 nan 8.230 nan 0.000 0.443 188 K N 1.852 121.976 120.400 -0.461 0.000 2.130 188 K HA 0.532 4.852 4.320 0.000 0.000 0.268 188 K C -0.960 175.454 176.600 -0.310 0.000 0.983 188 K CA -0.615 55.313 56.287 -0.598 0.000 0.893 188 K CB 2.100 33.709 32.500 -1.485 0.000 1.066 188 K HN 0.403 nan 8.250 nan 0.000 0.450 189 V N 0.347 120.218 119.914 -0.071 0.000 2.540 189 V HA 0.543 4.663 4.120 0.000 0.000 0.302 189 V C -0.823 175.380 176.094 0.182 0.000 1.035 189 V CA -0.819 61.523 62.300 0.071 0.000 0.873 189 V CB 1.513 33.346 31.823 0.016 0.000 0.992 189 V HN 0.631 nan 8.190 nan 0.000 0.428 190 N N 2.493 121.308 118.700 0.192 0.000 2.457 190 N HA 0.971 5.711 4.740 0.000 0.000 0.290 190 N C -0.297 175.268 175.510 0.092 0.000 1.232 190 N CA 0.047 53.187 53.050 0.149 0.000 0.852 190 N CB 2.227 40.786 38.487 0.119 0.000 1.313 190 N HN 1.219 nan 8.380 nan 0.000 0.522 191 A N -1.181 121.684 122.820 0.075 0.000 2.568 191 A HA 0.961 5.281 4.320 0.000 0.000 0.291 191 A C -0.370 177.281 177.584 0.113 0.000 1.159 191 A CA 0.003 52.092 52.037 0.086 0.000 0.679 191 A CB 1.303 20.325 19.000 0.038 0.000 1.285 191 A HN 0.920 nan 8.150 nan 0.000 0.428 192 G N -1.261 107.642 108.800 0.170 0.000 2.362 192 G HA2 0.538 4.498 3.960 0.000 0.000 0.288 192 G HA3 0.538 4.498 3.960 0.000 0.000 0.288 192 G C -0.684 174.427 174.900 0.351 0.000 1.305 192 G CA 0.463 45.675 45.100 0.187 0.000 0.910 192 G HN 2.648 nan 8.290 nan 0.000 0.518 193 H N -0.791 118.380 119.070 0.167 0.000 4.130 193 H HA 0.064 4.620 4.556 0.000 0.000 0.316 193 H C 1.329 176.796 175.328 0.232 0.000 0.790 193 H CA 2.727 58.898 56.048 0.206 0.000 0.911 193 H CB -0.953 28.999 29.762 0.317 0.000 1.284 193 H HN 2.871 nan 8.280 nan 0.000 0.334 194 G N 3.502 112.372 108.800 0.117 0.000 2.267 194 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 194 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 194 G C 0.733 175.730 174.900 0.162 0.000 0.998 194 G CA 0.258 45.463 45.100 0.175 0.000 0.620 194 G HN 0.631 nan 8.290 nan 0.000 0.529 195 L N 2.057 123.377 121.223 0.161 0.000 2.525 195 L HA 0.446 4.786 4.340 0.000 0.000 0.278 195 L C 1.340 178.238 176.870 0.048 0.000 1.218 195 L CA 1.012 55.928 54.840 0.127 0.000 0.878 195 L CB 0.476 42.590 42.059 0.092 0.000 1.127 195 L HN 0.562 nan 8.230 nan 0.000 0.492 196 T N -1.751 112.829 114.554 0.043 0.000 2.858 196 T HA 0.331 4.681 4.350 0.000 0.000 0.285 196 T C 0.751 175.399 174.700 -0.086 0.000 1.052 196 T CA -0.641 61.465 62.100 0.011 0.000 1.009 196 T CB 0.663 69.622 68.868 0.152 0.000 1.241 196 T HN 0.336 nan 8.240 nan 0.000 0.542 197 Y N -0.356 119.911 120.300 -0.054 0.000 2.483 197 Y HA 0.033 4.583 4.550 0.000 0.000 0.291 197 Y C 2.218 177.955 175.900 -0.273 0.000 1.143 197 Y CA 1.314 59.304 58.100 -0.184 0.000 1.289 197 Y CB -0.607 37.677 38.460 -0.293 0.000 0.983 197 Y HN 0.776 nan 8.280 nan 0.000 0.556 198 H N -1.299 117.868 119.070 0.162 0.000 2.586 198 H HA 0.137 4.693 4.556 0.000 0.000 0.273 198 H C 0.927 176.304 175.328 0.082 0.000 0.997 198 H CA 0.566 56.677 56.048 0.106 0.000 1.177 198 H CB 0.126 29.937 29.762 0.081 0.000 1.471 198 H HN 0.502 nan 8.280 nan 0.000 0.538 199 N N -0.864 117.938 118.700 0.170 0.000 2.116 199 N HA -0.013 4.727 4.740 0.000 0.000 0.230 199 N C 0.750 176.409 175.510 0.247 0.000 1.326 199 N CA 0.143 53.313 53.050 0.200 0.000 0.867 199 N CB 0.388 38.942 38.487 0.111 0.000 1.174 199 N HN 0.037 nan 8.380 nan 0.000 0.506 200 V N 1.735 121.721 119.914 0.121 0.000 2.548 200 V HA -0.091 4.029 4.120 0.000 0.000 0.249 200 V C 2.168 178.290 176.094 0.046 0.000 1.055 200 V CA 1.639 63.977 62.300 0.063 0.000 1.065 200 V CB -0.367 31.437 31.823 -0.033 0.000 0.681 200 V HN 0.209 nan 8.190 nan 0.000 0.462 201 K N 0.333 120.766 120.400 0.055 0.000 2.032 201 K HA -0.153 4.167 4.320 0.000 0.000 0.209 201 K C 2.279 178.900 176.600 0.036 0.000 1.048 201 K CA 1.568 57.878 56.287 0.039 0.000 0.927 201 K CB -0.517 32.011 32.500 0.047 0.000 0.712 201 K HN 0.556 nan 8.250 nan 0.000 0.441 202 A N 1.534 124.396 122.820 0.070 0.000 1.940 202 A HA -0.176 4.144 4.320 0.000 0.000 0.219 202 A C 2.034 179.589 177.584 -0.049 0.000 1.176 202 A CA 1.367 53.429 52.037 0.042 0.000 0.631 202 A CB -0.425 18.651 19.000 0.127 0.000 0.814 202 A HN 0.129 nan 8.150 nan 0.000 0.446 203 I N -0.495 120.024 120.570 -0.085 0.000 2.333 203 I HA -0.115 4.055 4.170 0.000 0.000 0.246 203 I C 2.834 178.911 176.117 -0.066 0.000 1.106 203 I CA 1.291 62.507 61.300 -0.140 0.000 1.411 203 I CB -1.588 36.321 38.000 -0.153 0.000 1.082 203 I HN 0.342 nan 8.210 nan 0.000 0.420 204 A N 0.771 123.570 122.820 -0.035 0.000 2.067 204 A HA 0.033 4.353 4.320 0.000 0.000 0.219 204 A C 2.407 179.980 177.584 -0.019 0.000 1.158 204 A CA 1.405 53.426 52.037 -0.026 0.000 0.661 204 A CB -0.496 18.492 19.000 -0.020 0.000 0.801 204 A HN 0.383 nan 8.150 nan 0.000 0.452 205 A N -0.335 122.475 122.820 -0.016 0.000 2.119 205 A HA 0.245 4.565 4.320 0.000 0.000 0.216 205 A C 0.899 178.475 177.584 -0.013 0.000 1.152 205 A CA 0.054 52.086 52.037 -0.009 0.000 0.708 205 A CB -0.444 18.555 19.000 -0.001 0.000 0.805 205 A HN 0.457 nan 8.150 nan 0.000 0.460 206 I N 0.915 121.470 120.570 -0.025 0.000 2.494 206 I HA 0.056 4.226 4.170 0.000 0.000 0.289 206 I C -1.529 174.582 176.117 -0.010 0.000 1.106 206 I CA -1.440 59.846 61.300 -0.023 0.000 1.369 206 I CB 1.005 38.981 38.000 -0.040 0.000 1.410 206 I HN 0.070 nan 8.210 nan 0.000 0.523 207 P HA -0.208 nan 4.420 nan 0.000 0.216 207 P C 1.042 178.349 177.300 0.011 0.000 1.154 207 P CA 1.343 64.446 63.100 0.004 0.000 0.865 207 P CB 0.232 31.934 31.700 0.003 0.000 0.789 208 E N -1.818 118.387 120.200 0.008 0.000 2.268 208 E HA -0.065 4.286 4.350 0.000 0.000 0.195 208 E C 0.655 177.278 176.600 0.039 0.000 0.995 208 E CA 0.453 56.861 56.400 0.013 0.000 0.836 208 E CB -0.714 28.984 29.700 -0.002 0.000 0.763 208 E HN 0.163 nan 8.360 nan 0.000 0.491 209 M N 0.631 120.252 119.600 0.034 0.000 2.260 209 M HA -0.057 4.423 4.480 0.000 0.000 0.348 209 M C 0.978 177.339 176.300 0.101 0.000 1.342 209 M CA 0.685 56.019 55.300 0.056 0.000 1.040 209 M CB 0.463 33.072 32.600 0.015 0.000 1.810 209 M HN 0.123 nan 8.290 nan 0.000 0.453 210 H N 2.313 121.416 119.070 0.054 0.000 2.430 210 H HA 0.314 4.870 4.556 0.000 0.000 0.297 210 H C -0.454 174.897 175.328 0.040 0.000 1.016 210 H CA 0.583 56.678 56.048 0.078 0.000 1.294 210 H CB 0.770 30.645 29.762 0.188 0.000 1.465 210 H HN 0.716 nan 8.280 nan 0.000 0.547 211 E N 0.827 121.033 120.200 0.009 0.000 2.308 211 E HA 0.360 4.710 4.350 0.000 0.000 0.275 211 E C -1.520 175.052 176.600 -0.047 0.000 0.890 211 E CA -0.580 55.749 56.400 -0.120 0.000 0.754 211 E CB 2.204 31.813 29.700 -0.150 0.000 1.207 211 E HN 0.219 nan 8.360 nan 0.000 0.426 212 L N 3.804 124.987 121.223 -0.067 0.000 2.296 212 L HA 0.474 4.814 4.340 0.000 0.000 0.286 212 L C -0.456 176.384 176.870 -0.049 0.000 1.023 212 L CA -0.965 53.853 54.840 -0.036 0.000 0.812 212 L CB 1.306 43.343 42.059 -0.037 0.000 1.223 212 L HN 0.438 nan 8.230 nan 0.000 0.421 213 N N 5.648 124.333 118.700 -0.025 0.000 2.609 213 N HA 0.458 5.198 4.740 0.000 0.000 0.234 213 N C -0.675 174.825 175.510 -0.017 0.000 1.001 213 N CA -0.173 52.854 53.050 -0.039 0.000 0.926 213 N CB 1.613 40.073 38.487 -0.045 0.000 1.130 213 N HN 0.455 nan 8.380 nan 0.000 0.510 214 I N -0.223 120.325 120.570 -0.036 0.000 2.412 214 I HA 0.462 4.632 4.170 0.000 0.000 0.296 214 I C 1.245 177.340 176.117 -0.036 0.000 0.987 214 I CA -0.523 60.757 61.300 -0.033 0.000 1.180 214 I CB 2.021 39.979 38.000 -0.071 0.000 1.340 214 I HN 0.421 nan 8.210 nan 0.000 0.455 215 G N 1.876 110.669 108.800 -0.012 0.000 2.482 215 G HA2 -0.054 3.907 3.960 0.000 0.000 0.184 215 G HA3 -0.054 3.907 3.960 0.000 0.000 0.184 215 G C 1.160 176.116 174.900 0.094 0.000 1.331 215 G CA 0.187 45.290 45.100 0.004 0.000 0.668 215 G HN 0.655 nan 8.290 nan 0.000 0.631 216 H N 1.287 120.419 119.070 0.104 0.000 2.321 216 H HA -0.029 4.527 4.556 0.000 0.000 0.295 216 H C 2.639 178.022 175.328 0.092 0.000 1.102 216 H CA 2.748 58.907 56.048 0.185 0.000 1.266 216 H CB -0.096 29.747 29.762 0.135 0.000 1.363 216 H HN 0.337 nan 8.280 nan 0.000 0.492 217 A N 0.281 123.143 122.820 0.070 0.000 1.933 217 A HA -0.107 4.213 4.320 0.000 0.000 0.218 217 A C 2.583 180.249 177.584 0.136 0.000 1.175 217 A CA 1.605 53.686 52.037 0.073 0.000 0.628 217 A CB -0.742 18.307 19.000 0.081 0.000 0.814 217 A HN 0.525 nan 8.150 nan 0.000 0.444 218 I N -0.304 120.313 120.570 0.078 0.000 2.142 218 I HA -0.262 3.908 4.170 0.000 0.000 0.240 218 I C 2.275 178.439 176.117 0.079 0.000 1.078 218 I CA 1.467 62.848 61.300 0.135 0.000 1.343 218 I CB -0.332 37.696 38.000 0.047 0.000 1.046 218 I HN 0.295 nan 8.210 nan 0.000 0.405 219 I N 0.616 121.192 120.570 0.009 0.000 2.286 219 I HA -0.189 3.982 4.170 0.000 0.000 0.248 219 I C 2.621 178.696 176.117 -0.070 0.000 1.115 219 I CA 1.505 62.795 61.300 -0.017 0.000 1.392 219 I CB -0.908 37.096 38.000 0.006 0.000 1.065 219 I HN 0.270 nan 8.210 nan 0.000 0.418 220 G N 0.662 109.362 108.800 -0.167 0.000 2.443 220 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 220 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 220 G C 1.766 176.625 174.900 -0.067 0.000 1.131 220 G CA 0.621 45.619 45.100 -0.171 0.000 0.775 220 G HN 0.235 nan 8.290 nan 0.000 0.547 221 R N 0.710 121.199 120.500 -0.018 0.000 2.075 221 R HA 0.262 4.602 4.340 0.000 0.000 0.226 221 R C 2.800 179.071 176.300 -0.048 0.000 1.114 221 R CA 1.521 57.587 56.100 -0.056 0.000 0.972 221 R CB -0.682 29.566 30.300 -0.088 0.000 0.869 221 R HN 0.164 nan 8.270 nan 0.000 0.437 222 A N 0.667 123.481 122.820 -0.010 0.000 1.917 222 A HA -0.186 4.134 4.320 0.000 0.000 0.219 222 A C 2.259 179.835 177.584 -0.012 0.000 1.182 222 A CA 2.103 54.137 52.037 -0.004 0.000 0.633 222 A CB -1.218 17.791 19.000 0.015 0.000 0.819 222 A HN 0.355 nan 8.150 nan 0.000 0.448 223 V N -2.977 116.927 119.914 -0.017 0.000 2.453 223 V HA -0.294 3.826 4.120 0.000 0.000 0.252 223 V C 2.180 178.263 176.094 -0.017 0.000 1.068 223 V CA 2.208 64.500 62.300 -0.013 0.000 1.070 223 V CB -0.924 30.889 31.823 -0.016 0.000 0.664 223 V HN 0.452 nan 8.190 nan 0.000 0.461 224 M N 0.411 119.994 119.600 -0.029 0.000 2.257 224 M HA 0.054 4.534 4.480 0.000 0.000 0.260 224 M C 2.331 178.611 176.300 -0.033 0.000 1.102 224 M CA 2.213 57.494 55.300 -0.032 0.000 1.169 224 M CB -1.374 31.199 32.600 -0.045 0.000 1.323 224 M HN 0.490 nan 8.290 nan 0.000 0.447 225 T N -0.210 114.319 114.554 -0.043 0.000 3.069 225 T HA 0.412 4.762 4.350 0.000 0.000 0.252 225 T C 0.423 175.109 174.700 -0.024 0.000 1.053 225 T CA 0.724 62.800 62.100 -0.039 0.000 0.964 225 T CB -0.153 68.678 68.868 -0.062 0.000 1.005 225 T HN 0.682 nan 8.240 nan 0.000 0.532 226 G N 0.722 109.513 108.800 -0.015 0.000 2.719 226 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 226 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 226 G C 0.381 175.285 174.900 0.007 0.000 1.201 226 G CA -0.255 44.844 45.100 -0.002 0.000 0.768 226 G HN 0.275 nan 8.290 nan 0.000 0.629 227 L N 0.874 122.108 121.223 0.018 0.000 1.989 227 L HA -0.129 4.211 4.340 0.000 0.000 0.211 227 L C 3.116 180.006 176.870 0.033 0.000 1.071 227 L CA 2.674 57.532 54.840 0.029 0.000 0.749 227 L CB -0.297 41.782 42.059 0.034 0.000 0.890 227 L HN 0.896 nan 8.230 nan 0.000 0.431 228 K N -0.101 120.315 120.400 0.028 0.000 2.015 228 K HA -0.281 4.039 4.320 0.000 0.000 0.216 228 K C 1.674 178.291 176.600 0.027 0.000 1.052 228 K CA 2.403 58.707 56.287 0.028 0.000 0.937 228 K CB -0.177 32.336 32.500 0.021 0.000 0.719 228 K HN 0.338 nan 8.250 nan 0.000 0.446 229 D N 0.022 120.433 120.400 0.017 0.000 2.117 229 D HA -0.123 4.517 4.640 0.000 0.000 0.197 229 D C 1.849 178.168 176.300 0.032 0.000 0.987 229 D CA 1.325 55.333 54.000 0.013 0.000 0.829 229 D CB -0.352 40.442 40.800 -0.010 0.000 0.961 229 D HN 0.408 nan 8.370 nan 0.000 0.460 230 A N 0.750 123.593 122.820 0.038 0.000 1.892 230 A HA -0.185 4.135 4.320 0.000 0.000 0.218 230 A C 2.558 180.252 177.584 0.184 0.000 1.188 230 A CA 1.645 53.747 52.037 0.107 0.000 0.631 230 A CB -0.838 18.221 19.000 0.099 0.000 0.822 230 A HN 0.165 nan 8.150 nan 0.000 0.447 231 V N -0.369 119.605 119.914 0.100 0.000 2.358 231 V HA -0.189 3.931 4.120 0.000 0.000 0.246 231 V C 3.051 179.182 176.094 0.062 0.000 1.047 231 V CA 1.845 64.186 62.300 0.068 0.000 1.035 231 V CB -1.264 30.582 31.823 0.037 0.000 0.658 231 V HN 0.630 nan 8.190 nan 0.000 0.452 232 A N -0.324 122.530 122.820 0.057 0.000 1.902 232 A HA -0.207 4.113 4.320 0.000 0.000 0.217 232 A C 2.199 179.822 177.584 0.064 0.000 1.181 232 A CA 1.677 53.741 52.037 0.045 0.000 0.623 232 A CB -0.435 18.584 19.000 0.032 0.000 0.818 232 A HN 0.528 nan 8.150 nan 0.000 0.443 233 E N -0.944 119.319 120.200 0.104 0.000 2.058 233 E HA -0.242 4.108 4.350 0.000 0.000 0.194 233 E C 1.941 178.653 176.600 0.186 0.000 0.997 233 E CA 1.686 58.172 56.400 0.145 0.000 0.801 233 E CB -0.463 29.328 29.700 0.152 0.000 0.746 233 E HN 0.625 nan 8.360 nan 0.000 0.450 234 M N 1.377 121.096 119.600 0.199 0.000 2.086 234 M HA -0.150 4.330 4.480 0.000 0.000 0.261 234 M C 2.032 178.315 176.300 -0.027 0.000 1.067 234 M CA 1.627 56.911 55.300 -0.028 0.000 1.116 234 M CB -0.197 32.286 32.600 -0.195 0.000 1.348 234 M HN -0.168 nan 8.290 nan 0.000 0.407 235 K N 0.010 120.408 120.400 -0.004 0.000 2.063 235 K HA -0.157 4.163 4.320 0.000 0.000 0.208 235 K C 2.227 178.825 176.600 -0.003 0.000 1.048 235 K CA 1.814 58.094 56.287 -0.012 0.000 0.928 235 K CB -0.476 32.021 32.500 -0.005 0.000 0.713 235 K HN 0.450 nan 8.250 nan 0.000 0.442 236 R N -0.013 120.496 120.500 0.015 0.000 2.096 236 R HA -0.046 4.294 4.340 0.000 0.000 0.235 236 R C 2.176 178.484 176.300 0.014 0.000 1.127 236 R CA 1.405 57.515 56.100 0.016 0.000 0.968 236 R CB -0.255 30.060 30.300 0.025 0.000 0.861 236 R HN 0.218 nan 8.270 nan 0.000 0.440 237 L N 0.098 121.332 121.223 0.019 0.000 2.046 237 L HA -0.193 4.147 4.340 0.000 0.000 0.208 237 L C 2.630 179.499 176.870 -0.001 0.000 1.077 237 L CA 1.399 56.247 54.840 0.015 0.000 0.747 237 L CB -0.351 41.719 42.059 0.018 0.000 0.896 237 L HN 0.302 nan 8.230 nan 0.000 0.432 238 M N -0.434 119.156 119.600 -0.016 0.000 2.067 238 M HA -0.232 4.248 4.480 0.000 0.000 0.260 238 M C 2.292 178.583 176.300 -0.016 0.000 1.069 238 M CA 1.847 57.132 55.300 -0.024 0.000 1.117 238 M CB -0.414 32.163 32.600 -0.039 0.000 1.334 238 M HN 0.195 nan 8.290 nan 0.000 0.407 239 L N -0.389 120.826 121.223 -0.013 0.000 2.191 239 L HA -0.199 4.141 4.340 0.000 0.000 0.212 239 L C 2.179 179.048 176.870 -0.002 0.000 1.103 239 L CA 1.242 56.077 54.840 -0.009 0.000 0.769 239 L CB -0.780 41.275 42.059 -0.007 0.000 0.908 239 L HN 0.404 nan 8.230 nan 0.000 0.438 240 E N 0.234 120.436 120.200 0.003 0.000 2.107 240 E HA -0.159 4.191 4.350 0.000 0.000 0.191 240 E C 2.341 178.946 176.600 0.008 0.000 0.982 240 E CA 1.028 57.433 56.400 0.008 0.000 0.809 240 E CB -0.069 29.639 29.700 0.013 0.000 0.756 240 E HN 0.491 nan 8.360 nan 0.000 0.459 241 A N 1.575 124.399 122.820 0.006 0.000 1.855 241 A HA -0.143 4.177 4.320 0.000 0.000 0.215 241 A C 2.104 179.690 177.584 0.003 0.000 1.191 241 A CA 0.977 53.018 52.037 0.007 0.000 0.613 241 A CB -0.272 18.732 19.000 0.006 0.000 0.829 241 A HN -0.003 nan 8.150 nan 0.000 0.442 242 R N 0.271 120.769 120.500 -0.002 0.000 2.127 242 R HA -0.082 4.258 4.340 0.000 0.000 0.238 242 R C 1.485 177.786 176.300 0.000 0.000 1.134 242 R CA 0.739 56.837 56.100 -0.004 0.000 0.975 242 R CB -1.406 28.888 30.300 -0.009 0.000 0.865 242 R HN 0.512 nan 8.270 nan 0.000 0.447 243 G N 0.000 108.801 108.800 0.002 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 45.102 45.100 0.004 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925