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 2hln_1_F DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAXXXXX XXXXXXXXXX XXGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.505 175.510 -0.008 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 4 L N 1.446 122.663 121.223 -0.009 0.000 2.399 4 L HA 0.582 4.922 4.340 -0.000 0.000 0.266 4 L C -1.787 175.074 176.870 -0.015 0.000 1.114 4 L CA -1.558 53.275 54.840 -0.013 0.000 0.804 4 L CB 0.501 42.551 42.059 -0.014 0.000 1.146 4 L HN 0.330 nan 8.230 nan 0.000 0.451 5 P HA 0.062 nan 4.420 nan 0.000 0.270 5 P C -1.261 176.026 177.300 -0.021 0.000 1.223 5 P CA -0.301 62.787 63.100 -0.020 0.000 0.785 5 P CB 0.381 32.066 31.700 -0.024 0.000 0.923 6 N N 1.882 120.571 118.700 -0.019 0.000 2.485 6 N HA 0.279 5.019 4.740 -0.000 0.000 0.243 6 N C -0.746 174.750 175.510 -0.024 0.000 0.987 6 N CA -0.145 52.893 53.050 -0.020 0.000 0.940 6 N CB 0.323 38.800 38.487 -0.016 0.000 1.122 6 N HN 0.215 nan 8.380 nan 0.000 0.509 7 I N 2.273 122.826 120.570 -0.029 0.000 2.378 7 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 7 I C 0.066 176.162 176.117 -0.034 0.000 0.992 7 I CA -0.892 60.387 61.300 -0.034 0.000 1.154 7 I CB 1.549 39.523 38.000 -0.044 0.000 1.315 7 I HN 0.001 nan 8.210 nan 0.000 0.448 8 V N 7.139 127.031 119.914 -0.037 0.000 2.394 8 V HA 0.429 4.549 4.120 -0.000 0.000 0.282 8 V C 0.340 176.404 176.094 -0.050 0.000 1.031 8 V CA -0.563 61.714 62.300 -0.038 0.000 0.881 8 V CB 1.881 33.684 31.823 -0.033 0.000 0.982 8 V HN 0.423 nan 8.190 nan 0.000 0.451 9 I N 5.993 126.534 120.570 -0.048 0.000 2.304 9 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 9 I C -0.805 175.276 176.117 -0.061 0.000 1.018 9 I CA -0.485 60.780 61.300 -0.059 0.000 1.260 9 I CB 1.317 39.289 38.000 -0.047 0.000 1.390 9 I HN 0.353 nan 8.210 nan 0.000 0.475 10 L N 6.745 127.918 121.223 -0.084 0.000 2.264 10 L HA 0.534 4.874 4.340 -0.000 0.000 0.289 10 L C 0.380 177.205 176.870 -0.075 0.000 1.044 10 L CA -0.039 54.754 54.840 -0.078 0.000 0.807 10 L CB 1.339 43.342 42.059 -0.093 0.000 1.192 10 L HN 0.614 nan 8.230 nan 0.000 0.425 11 A N 1.573 124.363 122.820 -0.050 0.000 2.276 11 A HA 0.620 4.940 4.320 -0.000 0.000 0.316 11 A C 0.729 178.291 177.584 -0.037 0.000 1.229 11 A CA 0.146 52.158 52.037 -0.040 0.000 0.851 11 A CB 0.545 19.526 19.000 -0.032 0.000 1.165 11 A HN 0.848 nan 8.150 nan 0.000 0.513 12 T N -0.772 113.759 114.554 -0.039 0.000 2.959 12 T HA 0.556 4.906 4.350 -0.000 0.000 0.254 12 T C 0.892 175.538 174.700 -0.090 0.000 1.003 12 T CA 0.885 62.953 62.100 -0.053 0.000 0.950 12 T CB 0.072 68.920 68.868 -0.033 0.000 1.090 12 T HN 2.319 nan 8.240 nan 0.000 0.503 13 G N -0.416 108.333 108.800 -0.084 0.000 2.278 13 G HA2 0.495 4.454 3.960 -0.000 0.000 0.265 13 G HA3 0.495 4.454 3.960 -0.000 0.000 0.265 13 G C -0.102 174.754 174.900 -0.073 0.000 1.329 13 G CA -0.105 44.946 45.100 -0.083 0.000 1.017 13 G HN 1.722 nan 8.290 nan 0.000 0.472 14 G N -2.661 106.103 108.800 -0.061 0.000 2.619 14 G HA2 0.358 4.318 3.960 -0.000 0.000 0.686 14 G HA3 0.358 4.318 3.960 -0.000 0.000 0.686 14 G C 0.601 175.499 174.900 -0.004 0.000 1.256 14 G CA 0.835 45.921 45.100 -0.024 0.000 0.826 14 G HN 2.041 nan 8.290 nan 0.000 0.619 15 T N -0.070 114.492 114.554 0.013 0.000 3.118 15 T HA 0.109 4.459 4.350 -0.000 0.000 0.260 15 T C 2.388 177.098 174.700 0.017 0.000 1.139 15 T CA 1.446 63.554 62.100 0.014 0.000 1.085 15 T CB -0.399 68.482 68.868 0.021 0.000 0.934 15 T HN 0.666 nan 8.240 nan 0.000 0.518 16 I N 0.580 121.163 120.570 0.021 0.000 2.454 16 I HA 0.102 4.272 4.170 -0.000 0.000 0.254 16 I C 1.066 177.190 176.117 0.012 0.000 1.156 16 I CA 0.372 61.684 61.300 0.021 0.000 1.433 16 I CB -0.247 37.769 38.000 0.027 0.000 1.082 16 I HN 0.266 nan 8.210 nan 0.000 0.432 36 V N 1.408 121.315 119.914 -0.013 0.000 2.719 36 V HA 0.046 4.166 4.120 -0.000 0.000 0.252 36 V C 1.911 177.999 176.094 -0.010 0.000 1.065 36 V CA 2.067 64.359 62.300 -0.014 0.000 1.086 36 V CB 0.098 31.909 31.823 -0.019 0.000 0.700 36 V HN 0.691 nan 8.190 nan 0.000 0.467 37 E N -0.044 120.150 120.200 -0.009 0.000 2.418 37 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 37 E C 2.084 178.682 176.600 -0.004 0.000 1.026 37 E CA 1.241 57.638 56.400 -0.007 0.000 0.862 37 E CB -0.179 29.517 29.700 -0.007 0.000 0.799 37 E HN 0.635 nan 8.360 nan 0.000 0.518 38 T N 1.308 115.860 114.554 -0.003 0.000 2.857 38 T HA -0.000 4.350 4.350 -0.000 0.000 0.266 38 T C 2.080 176.781 174.700 0.002 0.000 1.048 38 T CA 0.494 62.593 62.100 -0.001 0.000 1.139 38 T CB 0.003 68.870 68.868 -0.002 0.000 0.874 38 T HN 0.116 nan 8.240 nan 0.000 0.455 39 L N 0.448 121.672 121.223 0.002 0.000 2.109 39 L HA 0.056 4.395 4.340 -0.000 0.000 0.207 39 L C 2.389 179.265 176.870 0.010 0.000 1.086 39 L CA 1.035 55.879 54.840 0.006 0.000 0.760 39 L CB -0.586 41.476 42.059 0.005 0.000 0.910 39 L HN 0.260 nan 8.230 nan 0.000 0.437 40 I N -0.490 120.084 120.570 0.006 0.000 2.335 40 I HA -0.275 3.894 4.170 -0.000 0.000 0.251 40 I C 2.504 178.629 176.117 0.012 0.000 1.129 40 I CA 1.048 62.352 61.300 0.008 0.000 1.402 40 I CB -0.325 37.675 38.000 0.001 0.000 1.069 40 I HN 0.386 nan 8.210 nan 0.000 0.424 41 Q N 0.539 120.344 119.800 0.008 0.000 2.269 41 Q HA 0.058 4.398 4.340 -0.000 0.000 0.201 41 Q C 2.443 178.449 176.000 0.010 0.000 0.946 41 Q CA 1.274 57.081 55.803 0.008 0.000 0.877 41 Q CB -0.174 28.567 28.738 0.004 0.000 0.963 41 Q HN 0.539 nan 8.270 nan 0.000 0.472 42 A N 0.572 123.398 122.820 0.011 0.000 2.015 42 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 42 A C 1.112 178.705 177.584 0.015 0.000 1.163 42 A CA 0.703 52.746 52.037 0.010 0.000 0.646 42 A CB 0.283 19.289 19.000 0.010 0.000 0.806 42 A HN 0.118 nan 8.150 nan 0.000 0.448 43 V N 1.431 121.360 119.914 0.025 0.000 2.289 43 V HA 0.206 4.326 4.120 -0.000 0.000 0.272 43 V C -1.829 174.294 176.094 0.049 0.000 1.026 43 V CA -0.919 61.405 62.300 0.040 0.000 0.807 43 V CB 1.317 33.182 31.823 0.069 0.000 1.044 43 V HN 0.291 nan 8.190 nan 0.000 0.443 44 P HA -0.053 nan 4.420 nan 0.000 0.226 44 P C 0.921 178.254 177.300 0.056 0.000 1.153 44 P CA 0.754 63.874 63.100 0.034 0.000 0.777 44 P CB 0.657 32.368 31.700 0.018 0.000 0.794 45 E N -0.102 120.145 120.200 0.077 0.000 2.409 45 E HA -0.037 4.313 4.350 -0.000 0.000 0.198 45 E C 1.921 178.672 176.600 0.252 0.000 1.024 45 E CA 0.482 56.964 56.400 0.137 0.000 0.861 45 E CB -0.943 28.787 29.700 0.051 0.000 0.788 45 E HN 0.296 nan 8.360 nan 0.000 0.521 46 L N 0.355 121.687 121.223 0.181 0.000 2.275 46 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 46 L C 1.825 178.718 176.870 0.038 0.000 1.119 46 L CA 0.924 55.821 54.840 0.094 0.000 0.790 46 L CB -0.216 41.875 42.059 0.054 0.000 0.919 46 L HN 0.080 nan 8.230 nan 0.000 0.443 47 K N -0.263 120.165 120.400 0.048 0.000 2.283 47 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 47 K C 1.994 178.608 176.600 0.023 0.000 1.048 47 K CA 1.708 58.010 56.287 0.026 0.000 0.948 47 K CB -0.188 32.326 32.500 0.024 0.000 0.742 47 K HN 0.446 nan 8.250 nan 0.000 0.458 48 T N -1.325 113.256 114.554 0.044 0.000 3.067 48 T HA 0.086 4.436 4.350 -0.000 0.000 0.261 48 T C 1.796 176.501 174.700 0.008 0.000 1.110 48 T CA 0.291 62.413 62.100 0.038 0.000 1.113 48 T CB -0.034 68.878 68.868 0.072 0.000 0.917 48 T HN 0.030 nan 8.240 nan 0.000 0.499 49 L N 0.496 121.704 121.223 -0.024 0.000 2.121 49 L HA 0.557 4.897 4.340 -0.000 0.000 0.200 49 L C 1.380 178.213 176.870 -0.061 0.000 1.077 49 L CA 0.672 55.462 54.840 -0.083 0.000 0.766 49 L CB -0.300 41.642 42.059 -0.196 0.000 0.931 49 L HN 0.483 nan 8.230 nan 0.000 0.452 50 A N -1.363 121.427 122.820 -0.049 0.000 2.564 50 A HA 0.465 4.785 4.320 -0.000 0.000 0.291 50 A C -1.462 176.106 177.584 -0.026 0.000 1.102 50 A CA -0.744 51.271 52.037 -0.038 0.000 0.660 50 A CB 0.679 19.651 19.000 -0.047 0.000 1.283 50 A HN 0.059 nan 8.150 nan 0.000 0.430 51 N N 0.908 119.595 118.700 -0.022 0.000 2.411 51 N HA 0.447 5.187 4.740 -0.000 0.000 0.259 51 N C -0.890 174.608 175.510 -0.020 0.000 1.103 51 N CA 0.360 53.400 53.050 -0.017 0.000 0.954 51 N CB 0.484 38.963 38.487 -0.014 0.000 1.085 51 N HN 0.521 nan 8.380 nan 0.000 0.485 52 I N 1.853 122.412 120.570 -0.018 0.000 2.377 52 I HA 0.311 4.481 4.170 -0.000 0.000 0.293 52 I C 0.346 176.453 176.117 -0.017 0.000 0.987 52 I CA -0.599 60.689 61.300 -0.020 0.000 1.185 52 I CB 1.387 39.374 38.000 -0.021 0.000 1.341 52 I HN 0.101 nan 8.210 nan 0.000 0.455 53 K N 3.613 124.001 120.400 -0.020 0.000 2.318 53 K HA 0.701 5.021 4.320 -0.000 0.000 0.249 53 K C -0.403 176.184 176.600 -0.022 0.000 0.942 53 K CA -0.712 55.564 56.287 -0.018 0.000 0.808 53 K CB 2.577 35.067 32.500 -0.017 0.000 1.189 53 K HN 0.791 nan 8.250 nan 0.000 0.428 54 G N 1.509 110.297 108.800 -0.020 0.000 2.495 54 G HA2 0.488 4.448 3.960 -0.000 0.000 0.318 54 G HA3 0.488 4.448 3.960 -0.000 0.000 0.318 54 G C -1.127 173.760 174.900 -0.022 0.000 1.257 54 G CA -0.366 44.720 45.100 -0.023 0.000 0.962 54 G HN 0.522 nan 8.290 nan 0.000 0.483 55 E N 0.220 120.404 120.200 -0.026 0.000 2.293 55 E HA 0.280 4.630 4.350 -0.000 0.000 0.270 55 E C -1.217 175.367 176.600 -0.026 0.000 0.879 55 E CA -0.864 55.522 56.400 -0.024 0.000 0.756 55 E CB 2.756 32.442 29.700 -0.024 0.000 1.208 55 E HN 0.342 nan 8.360 nan 0.000 0.428 56 Q N 2.248 122.035 119.800 -0.022 0.000 2.509 56 Q HA 0.193 4.533 4.340 -0.000 0.000 0.230 56 Q C -0.131 175.856 176.000 -0.022 0.000 1.089 56 Q CA -0.016 55.774 55.803 -0.022 0.000 0.901 56 Q CB 0.902 29.628 28.738 -0.019 0.000 1.208 56 Q HN 0.472 nan 8.270 nan 0.000 0.529 57 V N 1.601 121.501 119.914 -0.025 0.000 2.379 57 V HA 0.170 4.290 4.120 -0.000 0.000 0.245 57 V C 0.700 176.781 176.094 -0.021 0.000 1.044 57 V CA 1.587 63.874 62.300 -0.021 0.000 1.036 57 V CB -0.381 31.430 31.823 -0.021 0.000 0.664 57 V HN 0.745 nan 8.190 nan 0.000 0.453 58 A N -1.496 121.308 122.820 -0.026 0.000 2.588 58 A HA 0.747 5.067 4.320 -0.000 0.000 0.290 58 A C -0.464 177.098 177.584 -0.036 0.000 1.136 58 A CA 0.182 52.201 52.037 -0.030 0.000 0.681 58 A CB 1.717 20.697 19.000 -0.034 0.000 1.282 58 A HN 0.020 nan 8.150 nan 0.000 0.421 59 S N 0.387 116.064 115.700 -0.038 0.000 2.440 59 S HA 0.561 5.031 4.470 -0.000 0.000 0.142 59 S C -0.817 173.758 174.600 -0.042 0.000 1.578 59 S CA -0.183 57.993 58.200 -0.039 0.000 1.260 59 S CB -0.960 62.223 63.200 -0.028 0.000 1.407 59 S HN 1.297 nan 8.310 nan 0.000 0.392 60 I N -0.694 119.840 120.570 -0.060 0.000 2.994 60 I HA 0.871 5.040 4.170 -0.000 0.000 0.306 60 I C 0.291 176.361 176.117 -0.078 0.000 1.195 60 I CA -1.421 59.844 61.300 -0.059 0.000 1.001 60 I CB 1.470 39.437 38.000 -0.055 0.000 1.244 60 I HN 0.352 nan 8.210 nan 0.000 0.437 61 G N 1.436 110.202 108.800 -0.057 0.000 2.406 61 G HA2 0.279 4.239 3.960 -0.000 0.000 0.251 61 G HA3 0.279 4.239 3.960 -0.000 0.000 0.251 61 G C 0.978 175.835 174.900 -0.071 0.000 1.271 61 G CA 0.117 45.184 45.100 -0.054 0.000 0.859 61 G HN 0.976 nan 8.290 nan 0.000 0.540 62 S N 1.132 116.779 115.700 -0.089 0.000 2.420 62 S HA -0.199 4.271 4.470 -0.000 0.000 0.237 62 S C 1.874 176.479 174.600 0.009 0.000 1.023 62 S CA 1.629 59.783 58.200 -0.076 0.000 0.991 62 S CB -0.159 63.047 63.200 0.010 0.000 0.792 62 S HN 0.785 nan 8.310 nan 0.000 0.488 63 E N 2.043 122.248 120.200 0.008 0.000 2.333 63 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 63 E C 0.744 177.344 176.600 0.000 0.000 1.007 63 E CA 0.985 57.392 56.400 0.012 0.000 0.845 63 E CB -0.613 29.090 29.700 0.005 0.000 0.766 63 E HN 0.575 nan 8.360 nan 0.000 0.507 64 N N 0.274 118.967 118.700 -0.012 0.000 2.203 64 N HA 0.083 4.822 4.740 -0.000 0.000 0.207 64 N C 0.054 175.552 175.510 -0.020 0.000 1.130 64 N CA -0.209 52.831 53.050 -0.017 0.000 0.861 64 N CB 0.102 38.576 38.487 -0.023 0.000 1.005 64 N HN 0.177 nan 8.380 nan 0.000 0.507 65 M N 1.795 121.386 119.600 -0.014 0.000 2.248 65 M HA 0.037 4.517 4.480 -0.000 0.000 0.345 65 M C 0.294 176.588 176.300 -0.010 0.000 1.243 65 M CA 0.170 55.465 55.300 -0.008 0.000 1.090 65 M CB 0.310 32.938 32.600 0.046 0.000 1.683 65 M HN 0.153 nan 8.290 nan 0.000 0.450 66 T N 0.744 115.279 114.554 -0.031 0.000 2.916 66 T HA 0.535 4.885 4.350 -0.000 0.000 0.292 66 T C 0.863 175.511 174.700 -0.087 0.000 1.064 66 T CA -0.309 61.766 62.100 -0.042 0.000 1.011 66 T CB 1.099 69.948 68.868 -0.031 0.000 1.152 66 T HN 0.725 nan 8.240 nan 0.000 0.510 67 S N 0.193 115.843 115.700 -0.083 0.000 2.399 67 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 67 S C 1.200 175.721 174.600 -0.130 0.000 1.022 67 S CA 1.192 59.311 58.200 -0.135 0.000 0.983 67 S CB -0.750 62.429 63.200 -0.035 0.000 0.803 67 S HN 0.724 nan 8.310 nan 0.000 0.480 68 D N 1.511 121.871 120.400 -0.067 0.000 2.144 68 D HA -0.016 4.624 4.640 -0.000 0.000 0.199 68 D C 2.044 178.309 176.300 -0.060 0.000 0.984 68 D CA 0.975 54.949 54.000 -0.043 0.000 0.834 68 D CB -0.345 40.442 40.800 -0.021 0.000 0.955 68 D HN 0.391 nan 8.370 nan 0.000 0.465 69 V N 0.943 120.811 119.914 -0.077 0.000 2.591 69 V HA -0.119 4.001 4.120 -0.000 0.000 0.249 69 V C 2.569 178.599 176.094 -0.107 0.000 1.053 69 V CA 0.724 62.984 62.300 -0.067 0.000 1.068 69 V CB -0.292 31.501 31.823 -0.049 0.000 0.689 69 V HN 0.181 nan 8.190 nan 0.000 0.462 70 L N -0.662 120.422 121.223 -0.231 0.000 2.141 70 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 70 L C 2.389 179.072 176.870 -0.312 0.000 1.094 70 L CA 1.364 55.935 54.840 -0.448 0.000 0.763 70 L CB -0.484 40.919 42.059 -1.094 0.000 0.908 70 L HN 0.311 nan 8.230 nan 0.000 0.437 71 L N -0.796 120.327 121.223 -0.166 0.000 2.017 71 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 71 L C 2.638 179.531 176.870 0.038 0.000 1.073 71 L CA 1.590 56.452 54.840 0.036 0.000 0.745 71 L CB -0.863 41.225 42.059 0.048 0.000 0.894 71 L HN 0.248 nan 8.230 nan 0.000 0.432 72 T N 0.180 114.734 114.554 -0.000 0.000 2.708 72 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 72 T C 1.803 176.512 174.700 0.016 0.000 1.037 72 T CA 1.395 63.499 62.100 0.008 0.000 1.146 72 T CB -0.284 68.581 68.868 -0.006 0.000 0.865 72 T HN 0.113 nan 8.240 nan 0.000 0.435 73 L N 1.215 122.443 121.223 0.009 0.000 1.994 73 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 73 L C 2.644 179.551 176.870 0.062 0.000 1.071 73 L CA 2.042 56.898 54.840 0.027 0.000 0.745 73 L CB -1.140 40.942 42.059 0.037 0.000 0.892 73 L HN 0.217 nan 8.230 nan 0.000 0.431 74 S N -0.828 114.939 115.700 0.112 0.000 2.370 74 S HA -0.246 4.224 4.470 -0.000 0.000 0.226 74 S C 2.071 176.732 174.600 0.101 0.000 1.033 74 S CA 1.703 60.001 58.200 0.163 0.000 1.011 74 S CB -0.271 63.117 63.200 0.314 0.000 0.852 74 S HN 0.556 nan 8.310 nan 0.000 0.457 75 K N 0.182 120.632 120.400 0.083 0.000 2.097 75 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 75 K C 2.443 179.064 176.600 0.035 0.000 1.049 75 K CA 1.316 57.636 56.287 0.054 0.000 0.933 75 K CB -0.168 32.359 32.500 0.046 0.000 0.717 75 K HN 0.160 nan 8.250 nan 0.000 0.442 76 R N 1.161 121.678 120.500 0.029 0.000 2.073 76 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 76 R C 1.873 178.179 176.300 0.011 0.000 1.120 76 R CA 1.104 57.212 56.100 0.014 0.000 0.967 76 R CB -0.601 29.702 30.300 0.005 0.000 0.862 76 R HN -0.052 nan 8.270 nan 0.000 0.436 77 V N 1.570 121.496 119.914 0.018 0.000 2.343 77 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 77 V C 1.787 177.892 176.094 0.018 0.000 1.051 77 V CA 2.068 64.376 62.300 0.013 0.000 1.036 77 V CB -0.633 31.205 31.823 0.026 0.000 0.654 77 V HN 0.376 nan 8.190 nan 0.000 0.451 78 N N 0.616 119.333 118.700 0.028 0.000 2.166 78 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 78 N C 1.878 177.396 175.510 0.014 0.000 1.019 78 N CA 1.725 54.789 53.050 0.023 0.000 0.856 78 N CB -0.235 38.269 38.487 0.027 0.000 0.993 78 N HN 0.818 nan 8.380 nan 0.000 0.426 79 E N 0.411 120.618 120.200 0.012 0.000 2.158 79 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 79 E C 1.948 178.549 176.600 0.003 0.000 0.982 79 E CA 0.458 56.862 56.400 0.007 0.000 0.823 79 E CB -0.383 29.321 29.700 0.007 0.000 0.766 79 E HN 0.258 nan 8.360 nan 0.000 0.468 80 L N 0.746 121.970 121.223 0.001 0.000 2.072 80 L HA -0.075 4.264 4.340 -0.000 0.000 0.205 80 L C 2.574 179.442 176.870 -0.004 0.000 1.079 80 L CA 0.826 55.664 54.840 -0.004 0.000 0.752 80 L CB -0.240 41.813 42.059 -0.010 0.000 0.906 80 L HN 0.178 nan 8.230 nan 0.000 0.436 81 L N -0.491 120.732 121.223 -0.001 0.000 2.291 81 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 81 L C 2.608 179.478 176.870 0.001 0.000 1.120 81 L CA 0.604 55.444 54.840 0.001 0.000 0.799 81 L CB -0.592 41.470 42.059 0.006 0.000 0.925 81 L HN 0.217 nan 8.230 nan 0.000 0.446 82 A N -0.050 122.771 122.820 0.002 0.000 2.119 82 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 82 A C 1.183 178.767 177.584 -0.001 0.000 1.153 82 A CA 0.293 52.330 52.037 0.001 0.000 0.692 82 A CB -0.230 18.772 19.000 0.002 0.000 0.799 82 A HN 0.277 nan 8.150 nan 0.000 0.458 83 R N 0.281 120.780 120.500 -0.002 0.000 2.490 83 R HA 0.250 4.590 4.340 -0.000 0.000 0.278 83 R C 1.332 177.629 176.300 -0.004 0.000 1.069 83 R CA 0.437 56.535 56.100 -0.003 0.000 1.080 83 R CB 0.741 31.038 30.300 -0.004 0.000 1.030 83 R HN 0.440 nan 8.270 nan 0.000 0.491 84 S N 0.249 115.946 115.700 -0.004 0.000 2.461 84 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 84 S C 0.990 175.587 174.600 -0.006 0.000 1.005 84 S CA 0.950 59.147 58.200 -0.005 0.000 0.942 84 S CB -0.061 63.136 63.200 -0.004 0.000 0.776 84 S HN 0.759 nan 8.310 nan 0.000 0.514 85 D N 1.090 121.486 120.400 -0.006 0.000 2.319 85 D HA 0.124 4.764 4.640 -0.000 0.000 0.230 85 D C -0.056 176.238 176.300 -0.010 0.000 1.094 85 D CA -0.186 53.810 54.000 -0.008 0.000 0.856 85 D CB -0.105 40.691 40.800 -0.007 0.000 0.915 85 D HN 0.312 nan 8.370 nan 0.000 0.517 86 V N 1.221 121.129 119.914 -0.009 0.000 2.443 86 V HA 0.170 4.290 4.120 -0.000 0.000 0.293 86 V C 0.042 176.130 176.094 -0.011 0.000 1.021 86 V CA -0.680 61.614 62.300 -0.012 0.000 0.848 86 V CB 2.021 33.836 31.823 -0.012 0.000 0.998 86 V HN -0.113 nan 8.190 nan 0.000 0.424 87 D N 3.127 123.520 120.400 -0.013 0.000 2.338 87 D HA 0.282 4.922 4.640 -0.000 0.000 0.208 87 D C 0.839 177.133 176.300 -0.011 0.000 0.997 87 D CA 1.152 55.145 54.000 -0.011 0.000 0.880 87 D CB 1.355 42.148 40.800 -0.013 0.000 0.980 87 D HN 0.724 nan 8.370 nan 0.000 0.509 88 G N -0.551 108.239 108.800 -0.016 0.000 2.601 88 G HA2 0.467 4.427 3.960 -0.000 0.000 0.291 88 G HA3 0.467 4.427 3.960 -0.000 0.000 0.291 88 G C -1.826 173.057 174.900 -0.029 0.000 1.456 88 G CA -0.450 44.640 45.100 -0.017 0.000 0.804 88 G HN -0.079 nan 8.290 nan 0.000 0.499 89 V N 0.170 120.063 119.914 -0.035 0.000 2.588 89 V HA 0.625 4.745 4.120 -0.000 0.000 0.304 89 V C -0.363 175.679 176.094 -0.087 0.000 1.042 89 V CA -0.714 61.550 62.300 -0.060 0.000 0.877 89 V CB 1.778 33.563 31.823 -0.064 0.000 0.996 89 V HN 0.658 nan 8.190 nan 0.000 0.425 90 V N 6.228 126.081 119.914 -0.102 0.000 2.417 90 V HA 0.528 4.648 4.120 -0.000 0.000 0.291 90 V C -0.269 175.714 176.094 -0.184 0.000 1.024 90 V CA -0.375 61.850 62.300 -0.124 0.000 0.861 90 V CB 1.713 33.486 31.823 -0.083 0.000 0.985 90 V HN 0.678 nan 8.190 nan 0.000 0.436 91 I N 4.528 124.912 120.570 -0.309 0.000 2.382 91 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 91 I C 0.566 176.548 176.117 -0.226 0.000 1.007 91 I CA -0.386 60.678 61.300 -0.393 0.000 1.142 91 I CB 1.967 39.435 38.000 -0.887 0.000 1.289 91 I HN 0.674 nan 8.210 nan 0.000 0.453 92 T N 2.417 116.917 114.554 -0.090 0.000 2.851 92 T HA 0.319 4.669 4.350 -0.000 0.000 0.298 92 T C -0.345 174.414 174.700 0.098 0.000 0.977 92 T CA -0.213 61.890 62.100 0.005 0.000 1.126 92 T CB 1.125 69.989 68.868 -0.006 0.000 0.916 92 T HN 0.559 nan 8.240 nan 0.000 0.529 93 H N 0.617 119.710 119.070 0.038 0.000 3.017 93 H HA 0.497 5.053 4.556 -0.000 0.000 0.346 93 H C 0.137 175.513 175.328 0.080 0.000 1.286 93 H CA -0.438 55.666 56.048 0.093 0.000 1.120 93 H CB 1.867 31.776 29.762 0.245 0.000 1.860 93 H HN 0.975 nan 8.280 nan 0.000 0.542 94 G N -0.339 108.473 108.800 0.019 0.000 2.537 94 G HA2 0.236 4.196 3.960 -0.000 0.000 0.273 94 G HA3 0.236 4.196 3.960 -0.000 0.000 0.273 94 G C 1.017 176.101 174.900 0.307 0.000 1.189 94 G CA 0.256 45.424 45.100 0.113 0.000 0.881 94 G HN 0.635 nan 8.290 nan 0.000 0.535 95 T N -2.272 112.430 114.554 0.247 0.000 3.035 95 T HA -0.018 4.332 4.350 -0.000 0.000 0.259 95 T C 1.398 176.298 174.700 0.333 0.000 1.078 95 T CA 1.212 63.532 62.100 0.367 0.000 1.132 95 T CB -0.008 69.103 68.868 0.406 0.000 0.900 95 T HN 0.301 nan 8.240 nan 0.000 0.480 96 D N 2.747 123.267 120.400 0.200 0.000 2.149 96 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 96 D C 1.867 178.248 176.300 0.135 0.000 0.990 96 D CA 2.018 56.095 54.000 0.129 0.000 0.839 96 D CB -0.383 40.463 40.800 0.076 0.000 0.948 96 D HN 0.719 nan 8.370 nan 0.000 0.460 97 T N -1.968 112.701 114.554 0.191 0.000 3.296 97 T HA 0.189 4.539 4.350 -0.000 0.000 0.285 97 T C 1.142 175.932 174.700 0.150 0.000 1.014 97 T CA -0.405 61.794 62.100 0.165 0.000 0.920 97 T CB -0.178 68.782 68.868 0.154 0.000 1.143 97 T HN -0.115 nan 8.240 nan 0.000 0.522 98 L N 1.482 122.817 121.223 0.187 0.000 2.622 98 L HA 0.204 4.544 4.340 -0.000 0.000 0.233 98 L C 1.029 177.918 176.870 0.031 0.000 1.156 98 L CA 1.142 55.995 54.840 0.023 0.000 0.866 98 L CB -0.510 41.614 42.059 0.109 0.000 0.980 98 L HN 0.152 nan 8.230 nan 0.000 0.448 99 D N -0.919 119.537 120.400 0.094 0.000 2.183 99 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 99 D C 1.882 178.185 176.300 0.006 0.000 0.962 99 D CA 0.859 54.895 54.000 0.060 0.000 0.849 99 D CB 0.313 41.145 40.800 0.052 0.000 0.978 99 D HN 0.356 nan 8.370 nan 0.000 0.488 100 E N 0.229 120.431 120.200 0.005 0.000 2.022 100 E HA 0.030 4.380 4.350 -0.000 0.000 0.190 100 E C 2.176 178.763 176.600 -0.021 0.000 0.973 100 E CA 0.726 57.144 56.400 0.031 0.000 0.816 100 E CB -0.265 29.462 29.700 0.046 0.000 0.781 100 E HN -0.080 nan 8.360 nan 0.000 0.456 101 S N 1.409 117.022 115.700 -0.146 0.000 2.378 101 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 101 S C -0.875 173.456 174.600 -0.449 0.000 1.052 101 S CA 2.111 60.152 58.200 -0.266 0.000 1.084 101 S CB -1.442 61.538 63.200 -0.366 0.000 0.950 101 S HN 0.172 nan 8.310 nan 0.000 0.440 102 P HA -0.095 nan 4.420 nan 0.000 0.217 102 P C 1.202 178.379 177.300 -0.205 0.000 1.150 102 P CA 0.939 63.533 63.100 -0.843 0.000 0.832 102 P CB -0.074 31.184 31.700 -0.737 0.000 0.787 103 Y N -0.957 119.215 120.300 -0.212 0.000 2.293 103 Y HA -0.116 4.434 4.550 -0.000 0.000 0.291 103 Y C 2.142 178.003 175.900 -0.066 0.000 1.137 103 Y CA 0.852 58.878 58.100 -0.122 0.000 1.202 103 Y CB -0.964 37.428 38.460 -0.113 0.000 0.990 103 Y HN -0.165 nan 8.280 nan 0.000 0.537 104 F N -0.166 119.659 119.950 -0.208 0.000 2.102 104 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 104 F C 1.714 177.395 175.800 -0.198 0.000 1.105 104 F CA 1.636 59.495 58.000 -0.236 0.000 1.239 104 F CB -0.535 38.394 39.000 -0.119 0.000 0.991 104 F HN 0.013 nan 8.300 nan 0.000 0.474 105 L N 0.534 121.874 121.223 0.197 0.000 2.275 105 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 105 L C 1.953 178.826 176.870 0.006 0.000 1.119 105 L CA 1.288 56.223 54.840 0.158 0.000 0.790 105 L CB -1.399 40.843 42.059 0.305 0.000 0.919 105 L HN 0.191 nan 8.230 nan 0.000 0.443 106 N N -0.523 118.130 118.700 -0.079 0.000 2.381 106 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 106 N C 1.506 176.945 175.510 -0.117 0.000 1.025 106 N CA 1.147 54.148 53.050 -0.082 0.000 0.888 106 N CB 0.058 38.489 38.487 -0.093 0.000 0.965 106 N HN 0.338 nan 8.380 nan 0.000 0.438 107 L N -1.500 119.551 121.223 -0.287 0.000 2.556 107 L HA 0.182 4.521 4.340 -0.000 0.000 0.226 107 L C 1.637 178.399 176.870 -0.181 0.000 1.089 107 L CA 0.930 55.615 54.840 -0.258 0.000 0.864 107 L CB 0.011 41.706 42.059 -0.606 0.000 1.067 107 L HN 0.243 nan 8.230 nan 0.000 0.477 108 T N -4.197 110.226 114.554 -0.219 0.000 2.990 108 T HA 0.177 4.527 4.350 -0.000 0.000 0.249 108 T C 0.711 175.393 174.700 -0.030 0.000 1.039 108 T CA -0.106 61.904 62.100 -0.150 0.000 1.036 108 T CB -0.053 68.671 68.868 -0.241 0.000 0.994 108 T HN -0.102 nan 8.240 nan 0.000 0.489 109 V N 2.883 122.800 119.914 0.005 0.000 2.529 109 V HA 0.198 4.317 4.120 -0.000 0.000 0.292 109 V C 0.718 176.827 176.094 0.025 0.000 1.028 109 V CA 0.071 62.392 62.300 0.035 0.000 1.074 109 V CB 0.688 32.546 31.823 0.059 0.000 0.958 109 V HN 0.437 nan 8.190 nan 0.000 0.481 110 K N 2.876 123.287 120.400 0.019 0.000 2.570 110 K HA 0.284 4.604 4.320 -0.000 0.000 0.210 110 K C 0.243 176.849 176.600 0.011 0.000 1.048 110 K CA 0.067 56.359 56.287 0.009 0.000 1.167 110 K CB 0.616 33.117 32.500 0.002 0.000 0.892 110 K HN 0.571 nan 8.250 nan 0.000 0.480 111 S N 0.767 116.480 115.700 0.022 0.000 2.569 111 S HA 0.111 4.581 4.470 -0.000 0.000 0.280 111 S C -0.153 174.466 174.600 0.032 0.000 1.111 111 S CA -0.794 57.418 58.200 0.020 0.000 0.887 111 S CB 1.236 64.446 63.200 0.017 0.000 1.095 111 S HN 0.354 nan 8.310 nan 0.000 0.476 112 D N 1.973 122.388 120.400 0.025 0.000 2.348 112 D HA 0.043 4.683 4.640 -0.000 0.000 0.211 112 D C -0.038 176.278 176.300 0.026 0.000 0.998 112 D CA 0.216 54.237 54.000 0.034 0.000 0.873 112 D CB -0.100 40.713 40.800 0.021 0.000 0.925 112 D HN 0.400 nan 8.370 nan 0.000 0.524 113 K N 1.566 121.977 120.400 0.018 0.000 2.436 113 K HA 0.165 4.485 4.320 -0.000 0.000 0.275 113 K C -2.393 174.217 176.600 0.017 0.000 0.999 113 K CA -1.281 55.014 56.287 0.012 0.000 0.980 113 K CB 0.154 32.658 32.500 0.007 0.000 0.919 113 K HN 0.051 nan 8.250 nan 0.000 0.484 114 P HA -0.009 nan 4.420 nan 0.000 0.266 114 P C -0.949 176.363 177.300 0.019 0.000 1.215 114 P CA -0.074 63.039 63.100 0.021 0.000 0.763 114 P CB 0.523 32.237 31.700 0.024 0.000 0.806 115 V N 5.671 125.608 119.914 0.038 0.000 2.334 115 V HA 0.224 4.344 4.120 -0.000 0.000 0.281 115 V C 0.057 176.196 176.094 0.075 0.000 1.016 115 V CA -0.524 61.798 62.300 0.037 0.000 0.832 115 V CB 1.784 33.654 31.823 0.078 0.000 0.999 115 V HN 0.211 nan 8.190 nan 0.000 0.439 116 V N 5.821 125.745 119.914 0.017 0.000 2.350 116 V HA 0.472 4.592 4.120 -0.000 0.000 0.285 116 V C -0.350 175.749 176.094 0.007 0.000 1.014 116 V CA -0.556 61.776 62.300 0.055 0.000 0.831 116 V CB 1.292 33.130 31.823 0.024 0.000 1.000 116 V HN 0.606 nan 8.190 nan 0.000 0.433 117 F N 3.776 123.702 119.950 -0.040 0.000 2.399 117 F HA 0.599 5.126 4.527 -0.000 0.000 0.342 117 F C 0.323 176.080 175.800 -0.072 0.000 1.106 117 F CA 0.027 57.991 58.000 -0.059 0.000 1.196 117 F CB 1.621 40.556 39.000 -0.110 0.000 1.163 117 F HN 0.303 nan 8.300 nan 0.000 0.547 118 V N 2.461 122.427 119.914 0.086 0.000 2.925 118 V HA 0.943 5.062 4.120 -0.000 0.000 0.311 118 V C -1.194 174.926 176.094 0.042 0.000 1.104 118 V CA -0.412 61.904 62.300 0.026 0.000 0.954 118 V CB 1.762 33.586 31.823 0.003 0.000 1.022 118 V HN 1.015 nan 8.190 nan 0.000 0.427 119 A N 4.048 126.869 122.820 0.001 0.000 2.588 119 A HA 1.063 5.382 4.320 -0.000 0.000 0.290 119 A C -0.972 176.632 177.584 0.033 0.000 1.136 119 A CA -0.230 51.826 52.037 0.031 0.000 0.681 119 A CB 1.723 20.741 19.000 0.031 0.000 1.282 119 A HN 2.249 nan 8.150 nan 0.000 0.421 120 A N -0.063 122.795 122.820 0.063 0.000 2.422 120 A HA 0.625 4.945 4.320 -0.000 0.000 0.302 120 A C 0.098 177.736 177.584 0.091 0.000 1.041 120 A CA -0.480 51.597 52.037 0.066 0.000 0.708 120 A CB 1.003 20.032 19.000 0.047 0.000 1.257 120 A HN 0.720 nan 8.150 nan 0.000 0.414 121 M N 0.592 120.250 119.600 0.098 0.000 2.476 121 M HA 0.132 4.612 4.480 -0.000 0.000 0.262 121 M C 0.642 176.980 176.300 0.064 0.000 1.111 121 M CA 1.112 56.472 55.300 0.100 0.000 1.127 121 M CB -0.594 32.072 32.600 0.111 0.000 1.376 121 M HN 0.694 nan 8.290 nan 0.000 0.465 122 R N 0.781 121.312 120.500 0.051 0.000 2.589 122 R HA 0.412 4.752 4.340 -0.000 0.000 0.293 122 R C -2.339 173.979 176.300 0.030 0.000 0.963 122 R CA -1.744 54.377 56.100 0.035 0.000 0.905 122 R CB 1.044 31.361 30.300 0.029 0.000 1.144 122 R HN -0.047 nan 8.270 nan 0.000 0.459 123 P HA -0.035 nan 4.420 nan 0.000 0.269 123 P C 0.045 177.354 177.300 0.015 0.000 1.215 123 P CA 0.139 63.250 63.100 0.018 0.000 0.780 123 P CB 0.810 32.518 31.700 0.013 0.000 0.898 124 A N 2.858 125.686 122.820 0.013 0.000 1.986 124 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 124 A C 1.890 179.478 177.584 0.008 0.000 1.171 124 A CA 2.461 54.504 52.037 0.011 0.000 0.640 124 A CB -1.807 17.199 19.000 0.009 0.000 0.811 124 A HN 0.683 nan 8.150 nan 0.000 0.451 125 T N -2.580 111.978 114.554 0.007 0.000 3.088 125 T HA 0.493 4.843 4.350 -0.000 0.000 0.259 125 T C 0.925 175.628 174.700 0.005 0.000 1.122 125 T CA 0.480 62.582 62.100 0.005 0.000 1.095 125 T CB -0.492 68.378 68.868 0.003 0.000 0.930 125 T HN 0.646 nan 8.240 nan 0.000 0.508 126 A N 1.604 124.428 122.820 0.007 0.000 2.386 126 A HA 0.562 4.882 4.320 -0.000 0.000 0.246 126 A C 0.415 178.002 177.584 0.006 0.000 1.089 126 A CA -0.683 51.359 52.037 0.007 0.000 0.790 126 A CB -0.216 18.790 19.000 0.010 0.000 1.042 126 A HN 0.575 nan 8.150 nan 0.000 0.497 127 I N 0.679 121.251 120.570 0.005 0.000 2.556 127 I HA 0.131 4.300 4.170 -0.000 0.000 0.284 127 I C 0.676 176.795 176.117 0.004 0.000 1.114 127 I CA 0.417 61.719 61.300 0.003 0.000 1.418 127 I CB 0.337 38.338 38.000 0.002 0.000 1.394 127 I HN 0.719 nan 8.210 nan 0.000 0.552 128 S N 3.376 119.078 115.700 0.002 0.000 3.682 128 S HA -0.173 4.297 4.470 -0.000 0.000 0.354 128 S C 0.432 175.036 174.600 0.007 0.000 1.034 128 S CA 0.369 58.570 58.200 0.002 0.000 1.084 128 S CB -1.274 61.928 63.200 0.003 0.000 0.903 128 S HN 0.949 nan 8.310 nan 0.000 0.470 129 A N 1.477 124.301 122.820 0.008 0.000 2.548 129 A HA 0.328 4.648 4.320 -0.000 0.000 0.247 129 A C 1.329 178.922 177.584 0.015 0.000 1.067 129 A CA 0.365 52.410 52.037 0.013 0.000 0.757 129 A CB 0.230 19.237 19.000 0.012 0.000 0.996 129 A HN 0.576 nan 8.150 nan 0.000 0.504 130 D N 3.162 123.575 120.400 0.022 0.000 2.317 130 D HA -0.059 4.581 4.640 -0.000 0.000 0.211 130 D C 1.533 177.849 176.300 0.027 0.000 0.966 130 D CA 1.084 55.099 54.000 0.025 0.000 0.876 130 D CB -0.816 40.005 40.800 0.035 0.000 0.927 130 D HN 0.552 nan 8.370 nan 0.000 0.519 131 G N 2.208 111.024 108.800 0.027 0.000 2.599 131 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.219 131 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.219 131 G C -0.530 174.389 174.900 0.031 0.000 1.193 131 G CA 1.214 46.331 45.100 0.028 0.000 0.778 131 G HN 0.345 nan 8.290 nan 0.000 0.589 132 P HA -0.145 nan 4.420 nan 0.000 0.215 132 P C 2.006 179.338 177.300 0.054 0.000 1.157 132 P CA 1.594 64.714 63.100 0.033 0.000 0.874 132 P CB -0.121 31.587 31.700 0.012 0.000 0.790 133 M N -0.825 118.797 119.600 0.036 0.000 2.156 133 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 133 M C 1.467 177.822 176.300 0.092 0.000 1.067 133 M CA 1.719 57.049 55.300 0.050 0.000 1.131 133 M CB -1.235 31.372 32.600 0.011 0.000 1.368 133 M HN -0.223 nan 8.290 nan 0.000 0.416 134 N N 0.336 119.070 118.700 0.057 0.000 2.069 134 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 134 N C 1.654 177.193 175.510 0.049 0.000 1.031 134 N CA 1.524 54.600 53.050 0.043 0.000 0.852 134 N CB -0.814 37.687 38.487 0.023 0.000 1.018 134 N HN 0.350 nan 8.380 nan 0.000 0.423 135 L N 0.149 121.406 121.223 0.056 0.000 2.046 135 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 135 L C 2.146 179.051 176.870 0.058 0.000 1.077 135 L CA 1.514 56.381 54.840 0.044 0.000 0.747 135 L CB -0.989 41.096 42.059 0.043 0.000 0.896 135 L HN 0.191 nan 8.230 nan 0.000 0.432 136 Y N 0.031 120.322 120.300 -0.014 0.000 2.165 136 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 136 Y C 2.270 178.160 175.900 -0.018 0.000 1.155 136 Y CA 1.987 60.078 58.100 -0.015 0.000 1.164 136 Y CB -0.731 37.721 38.460 -0.013 0.000 0.978 136 Y HN 0.218 nan 8.280 nan 0.000 0.513 137 G N -0.287 108.581 108.800 0.113 0.000 2.418 137 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 137 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 137 G C 1.813 176.678 174.900 -0.058 0.000 1.158 137 G CA 0.985 46.098 45.100 0.022 0.000 0.771 137 G HN 0.608 nan 8.290 nan 0.000 0.545 138 A N 0.166 122.963 122.820 -0.038 0.000 1.883 138 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 138 A C 2.613 180.154 177.584 -0.072 0.000 1.186 138 A CA 1.998 54.010 52.037 -0.041 0.000 0.624 138 A CB -0.734 18.251 19.000 -0.026 0.000 0.822 138 A HN 0.279 nan 8.150 nan 0.000 0.444 139 V N 0.252 120.099 119.914 -0.112 0.000 2.427 139 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 139 V C 2.524 178.516 176.094 -0.169 0.000 1.051 139 V CA 2.304 64.523 62.300 -0.135 0.000 1.048 139 V CB -0.665 31.066 31.823 -0.152 0.000 0.666 139 V HN 0.679 nan 8.190 nan 0.000 0.456 140 K N 0.017 120.262 120.400 -0.257 0.000 2.057 140 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 140 K C 2.059 178.589 176.600 -0.117 0.000 1.049 140 K CA 1.647 57.788 56.287 -0.243 0.000 0.931 140 K CB -0.146 32.164 32.500 -0.316 0.000 0.714 140 K HN 0.343 nan 8.250 nan 0.000 0.440 141 V N 1.080 120.947 119.914 -0.080 0.000 2.358 141 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 141 V C 2.385 178.490 176.094 0.018 0.000 1.047 141 V CA 1.932 64.228 62.300 -0.007 0.000 1.035 141 V CB -0.541 31.291 31.823 0.015 0.000 0.658 141 V HN 0.480 nan 8.190 nan 0.000 0.452 142 A N -0.226 122.586 122.820 -0.014 0.000 2.015 142 A HA 0.030 4.349 4.320 -0.000 0.000 0.219 142 A C 2.253 179.826 177.584 -0.018 0.000 1.163 142 A CA 1.701 53.731 52.037 -0.011 0.000 0.646 142 A CB -0.478 18.504 19.000 -0.030 0.000 0.806 142 A HN 0.561 nan 8.150 nan 0.000 0.448 143 A N -0.810 121.988 122.820 -0.036 0.000 2.169 143 A HA 0.113 4.433 4.320 -0.000 0.000 0.212 143 A C 0.802 178.375 177.584 -0.020 0.000 1.153 143 A CA 0.576 52.591 52.037 -0.037 0.000 0.756 143 A CB -0.161 18.802 19.000 -0.061 0.000 0.813 143 A HN 0.376 nan 8.150 nan 0.000 0.471 144 D N 0.212 120.610 120.400 -0.003 0.000 2.317 144 D HA 0.167 4.807 4.640 -0.000 0.000 0.252 144 D C 0.804 177.121 176.300 0.029 0.000 1.174 144 D CA -0.192 53.819 54.000 0.019 0.000 0.866 144 D CB 0.803 41.633 40.800 0.050 0.000 1.127 144 D HN -0.053 nan 8.370 nan 0.000 0.467 145 K N 3.060 123.469 120.400 0.015 0.000 2.211 145 K HA -0.172 4.147 4.320 -0.000 0.000 0.204 145 K C 1.218 177.821 176.600 0.005 0.000 1.047 145 K CA 0.568 56.859 56.287 0.007 0.000 0.935 145 K CB -0.117 32.384 32.500 0.001 0.000 0.728 145 K HN 0.399 nan 8.250 nan 0.000 0.452 146 N N 0.876 119.589 118.700 0.022 0.000 2.573 146 N HA -0.053 4.687 4.740 -0.000 0.000 0.187 146 N C 0.842 176.305 175.510 -0.077 0.000 1.107 146 N CA 0.571 53.621 53.050 0.000 0.000 0.918 146 N CB 0.051 38.573 38.487 0.058 0.000 0.966 146 N HN -0.049 nan 8.380 nan 0.000 0.448 147 S N -0.379 115.316 115.700 -0.007 0.000 2.562 147 S HA 0.146 4.616 4.470 -0.000 0.000 0.221 147 S C 0.570 175.122 174.600 -0.080 0.000 0.975 147 S CA -0.052 58.121 58.200 -0.045 0.000 0.918 147 S CB 0.194 63.467 63.200 0.121 0.000 0.772 147 S HN 0.319 nan 8.310 nan 0.000 0.531 148 R N 0.546 121.014 120.500 -0.054 0.000 2.738 148 R HA 0.353 4.693 4.340 -0.000 0.000 0.268 148 R C 1.326 177.603 176.300 -0.037 0.000 1.062 148 R CA 0.610 56.691 56.100 -0.030 0.000 1.158 148 R CB -0.043 30.247 30.300 -0.015 0.000 1.046 148 R HN 0.255 nan 8.270 nan 0.000 0.493 149 G N 1.296 110.104 108.800 0.014 0.000 2.203 149 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.263 149 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.263 149 G C 0.561 175.517 174.900 0.093 0.000 1.012 149 G CA 0.639 45.785 45.100 0.076 0.000 0.749 149 G HN 0.663 nan 8.290 nan 0.000 0.512 150 R N -0.334 120.146 120.500 -0.033 0.000 2.437 150 R HA 0.464 4.803 4.340 -0.000 0.000 0.257 150 R C 1.440 177.509 176.300 -0.386 0.000 0.927 150 R CA 0.426 56.429 56.100 -0.163 0.000 1.078 150 R CB 0.626 30.809 30.300 -0.196 0.000 1.161 150 R HN 1.430 nan 8.270 nan 0.000 0.529 151 G N 0.823 109.381 108.800 -0.403 0.000 2.728 151 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.294 151 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.294 151 G C -0.430 174.396 174.900 -0.124 0.000 1.342 151 G CA -0.795 44.045 45.100 -0.432 0.000 0.866 151 G HN -0.010 nan 8.290 nan 0.000 0.534 152 V N 0.957 120.840 119.914 -0.050 0.000 2.637 152 V HA 0.448 4.568 4.120 -0.000 0.000 0.296 152 V C 1.154 177.274 176.094 0.043 0.000 1.046 152 V CA 0.262 62.588 62.300 0.044 0.000 1.066 152 V CB 0.733 32.609 31.823 0.088 0.000 0.968 152 V HN 0.649 nan 8.190 nan 0.000 0.483 153 L N 5.025 126.308 121.223 0.099 0.000 2.322 153 L HA 0.759 5.099 4.340 -0.000 0.000 0.269 153 L C -0.731 176.210 176.870 0.119 0.000 1.012 153 L CA -0.925 53.976 54.840 0.101 0.000 0.815 153 L CB 2.027 44.154 42.059 0.114 0.000 1.295 153 L HN 0.293 nan 8.230 nan 0.000 0.438 154 V N 1.995 121.958 119.914 0.081 0.000 2.482 154 V HA 0.370 4.490 4.120 -0.000 0.000 0.295 154 V C -0.509 175.588 176.094 0.005 0.000 1.026 154 V CA -0.551 61.767 62.300 0.029 0.000 0.856 154 V CB 2.165 33.957 31.823 -0.052 0.000 1.001 154 V HN 0.417 nan 8.190 nan 0.000 0.424 155 V N 6.948 126.852 119.914 -0.015 0.000 2.350 155 V HA 0.661 4.781 4.120 -0.000 0.000 0.285 155 V C -0.583 175.476 176.094 -0.059 0.000 1.014 155 V CA -0.306 61.977 62.300 -0.028 0.000 0.831 155 V CB 1.370 33.187 31.823 -0.009 0.000 1.000 155 V HN 0.661 nan 8.190 nan 0.000 0.433 156 L N 3.392 124.577 121.223 -0.063 0.000 2.466 156 L HA 0.574 4.914 4.340 -0.000 0.000 0.258 156 L C 0.261 177.119 176.870 -0.020 0.000 0.973 156 L CA -0.535 54.283 54.840 -0.038 0.000 0.826 156 L CB 1.807 43.835 42.059 -0.053 0.000 1.372 156 L HN 0.559 nan 8.230 nan 0.000 0.409 157 N N 1.927 120.627 118.700 0.000 0.000 2.727 157 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 157 N C -0.284 175.189 175.510 -0.061 0.000 1.048 157 N CA 1.207 54.251 53.050 -0.010 0.000 0.714 157 N CB -0.822 37.676 38.487 0.019 0.000 0.959 157 N HN 0.800 nan 8.380 nan 0.000 0.544 158 D N -2.954 117.414 120.400 -0.054 0.000 3.079 158 D HA -0.226 4.414 4.640 -0.000 0.000 0.214 158 D C -0.473 175.740 176.300 -0.145 0.000 1.145 158 D CA 1.063 55.021 54.000 -0.069 0.000 0.958 158 D CB -0.528 40.241 40.800 -0.053 0.000 1.117 158 D HN 0.501 nan 8.370 nan 0.000 0.416 159 R N 0.144 120.521 120.500 -0.206 0.000 2.664 159 R HA 0.674 5.014 4.340 -0.000 0.000 0.286 159 R C 0.444 176.649 176.300 -0.158 0.000 0.967 159 R CA -0.718 55.165 56.100 -0.362 0.000 0.933 159 R CB 1.119 30.925 30.300 -0.823 0.000 1.146 159 R HN 0.074 nan 8.270 nan 0.000 0.468 160 I N 1.497 122.022 120.570 -0.074 0.000 2.405 160 I HA 0.344 4.514 4.170 -0.000 0.000 0.280 160 I C 0.671 176.915 176.117 0.212 0.000 1.027 160 I CA -0.564 60.773 61.300 0.061 0.000 1.161 160 I CB 1.772 39.799 38.000 0.045 0.000 1.300 160 I HN 0.541 nan 8.210 nan 0.000 0.463 161 G N 3.135 112.076 108.800 0.235 0.000 2.434 161 G HA2 0.417 4.377 3.960 -0.000 0.000 0.330 161 G HA3 0.417 4.377 3.960 -0.000 0.000 0.330 161 G C -0.639 174.375 174.900 0.191 0.000 1.155 161 G CA -0.387 44.895 45.100 0.304 0.000 0.917 161 G HN 0.450 nan 8.290 nan 0.000 0.493 162 S N -0.255 115.557 115.700 0.187 0.000 2.545 162 S HA 0.429 4.899 4.470 -0.000 0.000 0.275 162 S C 1.638 176.246 174.600 0.014 0.000 1.299 162 S CA 0.161 58.407 58.200 0.077 0.000 1.048 162 S CB 1.079 64.312 63.200 0.055 0.000 0.938 162 S HN 1.062 nan 8.310 nan 0.000 0.496 163 A N 4.596 127.403 122.820 -0.023 0.000 2.024 163 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 163 A C 2.054 179.618 177.584 -0.033 0.000 1.164 163 A CA 1.786 53.815 52.037 -0.013 0.000 0.643 163 A CB -0.549 18.457 19.000 0.010 0.000 0.806 163 A HN 0.837 nan 8.150 nan 0.000 0.451 164 R N -1.369 119.021 120.500 -0.183 0.000 2.148 164 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 164 R C 0.925 176.888 176.300 -0.562 0.000 1.088 164 R CA 1.741 57.554 56.100 -0.477 0.000 0.985 164 R CB -0.458 29.417 30.300 -0.708 0.000 0.880 164 R HN 0.484 nan 8.270 nan 0.000 0.451 165 F N -1.424 118.502 119.950 -0.039 0.000 2.619 165 F HA 0.358 4.885 4.527 -0.000 0.000 0.281 165 F C 0.636 176.421 175.800 -0.025 0.000 1.065 165 F CA -1.016 56.956 58.000 -0.047 0.000 1.304 165 F CB -0.414 38.566 39.000 -0.034 0.000 1.059 165 F HN -0.173 nan 8.300 nan 0.000 0.648 166 I N 1.419 122.104 120.570 0.193 0.000 2.648 166 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 166 I C 0.437 176.672 176.117 0.196 0.000 1.153 166 I CA 0.161 61.582 61.300 0.201 0.000 1.426 166 I CB 0.255 38.404 38.000 0.248 0.000 1.381 166 I HN 0.227 nan 8.210 nan 0.000 0.571 167 S N 5.706 121.528 115.700 0.203 0.000 2.596 167 S HA 0.446 4.916 4.470 -0.000 0.000 0.270 167 S C -0.753 173.735 174.600 -0.186 0.000 1.155 167 S CA -1.180 57.082 58.200 0.104 0.000 0.827 167 S CB 1.022 64.230 63.200 0.014 0.000 1.130 167 S HN 0.590 nan 8.310 nan 0.000 0.467 168 K N 1.429 121.531 120.400 -0.496 0.000 2.278 168 K HA 0.251 4.571 4.320 -0.000 0.000 0.289 168 K C 1.064 177.434 176.600 -0.383 0.000 1.080 168 K CA 0.339 56.087 56.287 -0.897 0.000 0.934 168 K CB 0.025 32.066 32.500 -0.765 0.000 1.093 168 K HN 0.808 nan 8.250 nan 0.000 0.459 169 T N 0.455 114.832 114.554 -0.296 0.000 3.081 169 T HA 0.055 4.405 4.350 -0.000 0.000 0.250 169 T C 0.450 175.080 174.700 -0.117 0.000 1.100 169 T CA -0.199 61.812 62.100 -0.147 0.000 1.038 169 T CB 0.024 68.840 68.868 -0.087 0.000 0.962 169 T HN 0.399 nan 8.240 nan 0.000 0.516 170 N N -0.267 118.346 118.700 -0.145 0.000 2.235 170 N HA 0.557 5.297 4.740 -0.000 0.000 0.293 170 N C 0.892 176.345 175.510 -0.095 0.000 1.083 170 N CA 0.089 53.084 53.050 -0.092 0.000 0.801 170 N CB 2.165 40.617 38.487 -0.058 0.000 1.559 170 N HN 0.051 nan 8.380 nan 0.000 0.472 171 A N 1.873 124.655 122.820 -0.063 0.000 1.933 171 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 171 A C 1.176 178.742 177.584 -0.030 0.000 1.175 171 A CA 1.920 53.927 52.037 -0.049 0.000 0.628 171 A CB -0.071 18.906 19.000 -0.037 0.000 0.814 171 A HN 0.617 nan 8.150 nan 0.000 0.444 172 S N -1.681 114.008 115.700 -0.020 0.000 2.817 172 S HA 0.127 4.597 4.470 -0.000 0.000 0.262 172 S C 0.456 175.063 174.600 0.011 0.000 1.051 172 S CA 0.194 58.394 58.200 -0.000 0.000 1.185 172 S CB 0.298 63.498 63.200 -0.000 0.000 1.152 172 S HN 0.771 nan 8.310 nan 0.000 0.653 173 T N 0.168 114.726 114.554 0.007 0.000 2.899 173 T HA 0.558 4.908 4.350 -0.000 0.000 0.284 173 T C 1.254 175.983 174.700 0.048 0.000 1.004 173 T CA -0.697 61.416 62.100 0.022 0.000 1.043 173 T CB 0.691 69.567 68.868 0.015 0.000 1.013 173 T HN 0.034 nan 8.240 nan 0.000 0.518 174 L N 0.765 122.021 121.223 0.055 0.000 2.141 174 L HA 0.007 4.346 4.340 -0.000 0.000 0.209 174 L C 2.069 179.002 176.870 0.106 0.000 1.094 174 L CA 1.260 56.147 54.840 0.078 0.000 0.763 174 L CB -0.421 41.671 42.059 0.055 0.000 0.908 174 L HN 0.814 nan 8.230 nan 0.000 0.437 175 D N -1.985 118.466 120.400 0.085 0.000 2.336 175 D HA -0.099 4.540 4.640 -0.000 0.000 0.228 175 D C 1.702 178.075 176.300 0.120 0.000 1.120 175 D CA 0.404 54.467 54.000 0.106 0.000 0.839 175 D CB -0.112 40.735 40.800 0.078 0.000 0.932 175 D HN 0.023 nan 8.370 nan 0.000 0.509 176 T N -0.226 114.380 114.554 0.087 0.000 2.721 176 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 176 T C 0.322 174.969 174.700 -0.088 0.000 1.038 176 T CA 0.720 62.798 62.100 -0.036 0.000 1.145 176 T CB -0.582 68.199 68.868 -0.146 0.000 0.858 176 T HN 0.106 nan 8.240 nan 0.000 0.459 177 F N 2.892 122.899 119.950 0.096 0.000 2.490 177 F HA 0.392 4.918 4.527 -0.000 0.000 0.357 177 F C 0.759 176.687 175.800 0.213 0.000 1.166 177 F CA -0.045 58.031 58.000 0.127 0.000 1.116 177 F CB 0.250 39.324 39.000 0.124 0.000 1.171 177 F HN 0.034 nan 8.300 nan 0.000 0.576 178 K N 1.850 122.377 120.400 0.212 0.000 2.466 178 K HA 0.904 5.224 4.320 -0.000 0.000 0.260 178 K C -1.095 175.492 176.600 -0.022 0.000 1.011 178 K CA -1.406 54.942 56.287 0.102 0.000 0.871 178 K CB 2.323 34.852 32.500 0.049 0.000 1.404 178 K HN 0.328 nan 8.250 nan 0.000 0.450 179 A N 1.795 124.502 122.820 -0.189 0.000 3.156 179 A HA 0.345 4.665 4.320 -0.000 0.000 0.311 179 A C -2.385 175.078 177.584 -0.202 0.000 1.129 179 A CA -1.212 50.736 52.037 -0.149 0.000 0.809 179 A CB 0.367 19.297 19.000 -0.118 0.000 1.257 179 A HN 0.396 nan 8.150 nan 0.000 0.491 180 P HA -0.235 nan 4.420 nan 0.000 0.217 180 P C 1.149 178.368 177.300 -0.135 0.000 1.158 180 P CA 1.621 64.650 63.100 -0.117 0.000 0.887 180 P CB 0.407 32.061 31.700 -0.076 0.000 0.792 181 E N -1.240 118.869 120.200 -0.152 0.000 2.385 181 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 181 E C 1.298 177.747 176.600 -0.253 0.000 1.013 181 E CA 0.800 57.098 56.400 -0.170 0.000 0.866 181 E CB 0.062 29.674 29.700 -0.146 0.000 0.832 181 E HN 0.399 nan 8.360 nan 0.000 0.500 182 E N -0.487 119.509 120.200 -0.341 0.000 2.485 182 E HA 0.252 4.602 4.350 -0.000 0.000 0.213 182 E C 0.874 177.301 176.600 -0.289 0.000 0.923 182 E CA 0.495 56.620 56.400 -0.459 0.000 1.054 182 E CB 0.859 29.927 29.700 -1.053 0.000 1.077 182 E HN 0.187 nan 8.360 nan 0.000 0.509 183 G N 0.315 108.936 108.800 -0.298 0.000 2.562 183 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.250 183 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.250 183 G C -0.779 173.879 174.900 -0.403 0.000 1.269 183 G CA -0.175 44.708 45.100 -0.362 0.000 0.919 183 G HN 0.144 nan 8.290 nan 0.000 0.574 184 Y N -0.657 119.684 120.300 0.068 0.000 2.487 184 Y HA 0.634 5.184 4.550 -0.000 0.000 0.337 184 Y C 1.623 177.597 175.900 0.124 0.000 1.076 184 Y CA -0.949 57.212 58.100 0.102 0.000 1.115 184 Y CB 1.567 40.075 38.460 0.081 0.000 1.235 184 Y HN 0.385 nan 8.280 nan 0.000 0.468 185 L N 1.324 122.741 121.223 0.324 0.000 2.217 185 L HA 0.128 4.468 4.340 -0.000 0.000 0.211 185 L C 0.966 178.040 176.870 0.339 0.000 1.107 185 L CA 1.100 56.121 54.840 0.301 0.000 0.783 185 L CB -0.286 41.955 42.059 0.302 0.000 0.919 185 L HN 0.861 nan 8.230 nan 0.000 0.442 186 G N -1.164 107.785 108.800 0.248 0.000 2.559 186 G HA2 0.498 4.457 3.960 -0.000 0.000 0.291 186 G HA3 0.498 4.457 3.960 -0.000 0.000 0.291 186 G C -1.688 173.210 174.900 -0.005 0.000 1.424 186 G CA 0.008 45.153 45.100 0.075 0.000 0.786 186 G HN -0.151 nan 8.290 nan 0.000 0.485 187 V N -2.429 117.463 119.914 -0.037 0.000 3.102 187 V HA 0.862 4.982 4.120 -0.000 0.000 0.312 187 V C -0.637 175.454 176.094 -0.006 0.000 1.135 187 V CA -1.282 60.988 62.300 -0.050 0.000 1.022 187 V CB 1.980 33.779 31.823 -0.039 0.000 1.056 187 V HN 0.771 nan 8.190 nan 0.000 0.436 188 I N 3.496 124.060 120.570 -0.009 0.000 2.437 188 I HA 0.520 4.690 4.170 -0.000 0.000 0.279 188 I C -1.187 174.974 176.117 0.073 0.000 1.028 188 I CA -0.257 61.063 61.300 0.034 0.000 1.142 188 I CB 1.439 39.439 38.000 -0.001 0.000 1.266 188 I HN 0.389 nan 8.210 nan 0.000 0.461 189 I N 4.340 125.010 120.570 0.168 0.000 2.498 189 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 189 I C 1.002 177.219 176.117 0.166 0.000 1.032 189 I CA -0.572 60.804 61.300 0.128 0.000 1.073 189 I CB 1.429 39.461 38.000 0.053 0.000 1.251 189 I HN 0.804 nan 8.210 nan 0.000 0.426 190 G N 4.901 113.755 108.800 0.089 0.000 2.323 190 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.292 190 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.292 190 G C 0.508 175.454 174.900 0.077 0.000 1.040 190 G CA 0.883 46.028 45.100 0.074 0.000 0.942 190 G HN 0.948 nan 8.290 nan 0.000 0.506 191 D N -1.809 118.640 120.400 0.082 0.000 2.772 191 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 191 D C 0.371 176.702 176.300 0.052 0.000 1.143 191 D CA 2.096 56.159 54.000 0.104 0.000 0.700 191 D CB -0.902 39.957 40.800 0.098 0.000 1.076 191 D HN 0.921 nan 8.370 nan 0.000 0.430 192 K N -0.039 120.377 120.400 0.026 0.000 2.501 192 K HA 0.544 4.864 4.320 -0.000 0.000 0.252 192 K C -0.212 176.270 176.600 -0.197 0.000 0.934 192 K CA -0.831 55.383 56.287 -0.122 0.000 0.797 192 K CB 1.708 34.091 32.500 -0.194 0.000 1.270 192 K HN 0.018 nan 8.250 nan 0.000 0.431 193 I N 2.954 123.339 120.570 -0.308 0.000 2.331 193 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 193 I C -0.895 174.947 176.117 -0.460 0.000 0.998 193 I CA -0.607 60.505 61.300 -0.314 0.000 1.267 193 I CB 0.507 38.328 38.000 -0.298 0.000 1.386 193 I HN 0.483 nan 8.210 nan 0.000 0.476 194 Y N 5.855 126.034 120.300 -0.202 0.000 2.686 194 Y HA 0.355 4.905 4.550 -0.000 0.000 0.331 194 Y C -0.520 175.305 175.900 -0.125 0.000 0.996 194 Y CA -0.656 57.380 58.100 -0.108 0.000 1.293 194 Y CB 0.457 38.888 38.460 -0.049 0.000 1.092 194 Y HN 0.379 nan 8.280 nan 0.000 0.524 195 Y N 2.570 122.944 120.300 0.125 0.000 2.377 195 Y HA 0.070 4.620 4.550 -0.000 0.000 0.330 195 Y C 1.241 177.208 175.900 0.112 0.000 1.108 195 Y CA 0.461 58.623 58.100 0.103 0.000 1.308 195 Y CB 0.961 39.459 38.460 0.063 0.000 1.216 195 Y HN 0.634 nan 8.280 nan 0.000 0.518 196 Q N 1.038 121.007 119.800 0.280 0.000 2.477 196 Q HA 0.104 4.444 4.340 -0.000 0.000 0.252 196 Q C 0.053 176.146 176.000 0.156 0.000 0.869 196 Q CA 0.488 56.404 55.803 0.187 0.000 0.969 196 Q CB 1.039 29.866 28.738 0.148 0.000 1.144 196 Q HN 0.747 nan 8.270 nan 0.000 0.577 197 T N -1.049 113.609 114.554 0.174 0.000 2.906 197 T HA 0.680 5.030 4.350 -0.000 0.000 0.295 197 T C -0.772 174.007 174.700 0.132 0.000 1.075 197 T CA -0.968 61.211 62.100 0.132 0.000 1.005 197 T CB 2.415 71.352 68.868 0.114 0.000 1.136 197 T HN -0.050 nan 8.240 nan 0.000 0.498 198 R N 0.677 121.238 120.500 0.102 0.000 2.670 198 R HA 0.544 4.884 4.340 -0.000 0.000 0.289 198 R C -0.925 175.446 176.300 0.118 0.000 0.965 198 R CA -1.120 55.029 56.100 0.081 0.000 0.899 198 R CB 1.864 32.194 30.300 0.049 0.000 1.173 198 R HN 0.593 nan 8.270 nan 0.000 0.456 199 L N 2.367 123.654 121.223 0.107 0.000 2.534 199 L HA -0.001 4.339 4.340 -0.000 0.000 0.271 199 L C 0.089 177.057 176.870 0.163 0.000 1.178 199 L CA 0.757 55.685 54.840 0.146 0.000 0.907 199 L CB 0.142 42.199 42.059 -0.004 0.000 1.164 199 L HN 0.546 nan 8.230 nan 0.000 0.482 200 D N 4.472 124.986 120.400 0.191 0.000 3.179 200 D HA 0.223 4.863 4.640 -0.000 0.000 0.267 200 D C -0.610 175.767 176.300 0.128 0.000 1.348 200 D CA 0.039 54.123 54.000 0.141 0.000 0.897 200 D CB -0.014 40.859 40.800 0.122 0.000 1.062 200 D HN 0.351 nan 8.370 nan 0.000 0.494 201 K N -0.624 119.849 120.400 0.123 0.000 2.466 201 K HA 0.396 4.716 4.320 -0.000 0.000 0.260 201 K C -0.734 175.872 176.600 0.011 0.000 1.011 201 K CA -1.009 55.315 56.287 0.060 0.000 0.871 201 K CB 1.787 34.326 32.500 0.065 0.000 1.404 201 K HN -0.201 nan 8.250 nan 0.000 0.450 202 V N 2.518 122.315 119.914 -0.194 0.000 2.555 202 V HA 0.197 4.317 4.120 -0.000 0.000 0.286 202 V C -0.144 175.867 176.094 -0.138 0.000 1.044 202 V CA 0.055 62.137 62.300 -0.364 0.000 1.026 202 V CB -0.039 31.281 31.823 -0.839 0.000 0.981 202 V HN 0.937 nan 8.190 nan 0.000 0.480 203 H N 0.412 119.438 119.070 -0.073 0.000 2.990 203 H HA 0.592 5.148 4.556 -0.000 0.000 0.336 203 H C 0.554 175.887 175.328 0.010 0.000 1.306 203 H CA -0.183 55.870 56.048 0.008 0.000 1.118 203 H CB 0.864 30.620 29.762 -0.009 0.000 1.856 203 H HN 0.704 nan 8.280 nan 0.000 0.538 204 T N -1.718 112.949 114.554 0.189 0.000 10.909 204 T HA -0.437 3.913 4.350 -0.000 0.000 0.342 204 T C 1.921 176.634 174.700 0.021 0.000 1.535 204 T CA 4.123 66.291 62.100 0.113 0.000 1.971 204 T CB -2.555 66.424 68.868 0.185 0.000 2.334 204 T HN 1.440 nan 8.240 nan 0.000 0.558 205 T N 0.425 114.972 114.554 -0.012 0.000 2.803 205 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 205 T C 1.933 176.589 174.700 -0.073 0.000 1.052 205 T CA 1.643 63.718 62.100 -0.043 0.000 1.136 205 T CB -0.465 68.377 68.868 -0.044 0.000 0.864 205 T HN 0.790 nan 8.240 nan 0.000 0.467 206 R N 0.883 121.308 120.500 -0.124 0.000 2.334 206 R HA 0.337 4.677 4.340 -0.000 0.000 0.216 206 R C 0.973 177.231 176.300 -0.069 0.000 0.905 206 R CA -0.096 55.932 56.100 -0.120 0.000 1.064 206 R CB 0.261 30.452 30.300 -0.180 0.000 1.046 206 R HN 0.321 nan 8.270 nan 0.000 0.508 207 S N 0.864 116.562 115.700 -0.004 0.000 2.564 207 S HA 0.056 4.526 4.470 -0.000 0.000 0.278 207 S C 1.348 175.907 174.600 -0.068 0.000 1.333 207 S CA -0.573 57.699 58.200 0.120 0.000 1.048 207 S CB 1.248 64.563 63.200 0.193 0.000 0.900 207 S HN 0.172 nan 8.310 nan 0.000 0.505 208 V N 2.927 122.675 119.914 -0.278 0.000 3.649 208 V HA 0.429 4.549 4.120 -0.000 0.000 0.275 208 V C -0.070 175.712 176.094 -0.521 0.000 1.281 208 V CA -0.031 62.027 62.300 -0.402 0.000 1.143 208 V CB -1.167 30.401 31.823 -0.424 0.000 0.892 208 V HN 0.638 nan 8.190 nan 0.000 0.441 209 F N 2.113 121.909 119.950 -0.256 0.000 2.424 209 F HA 0.671 5.198 4.527 -0.000 0.000 0.356 209 F C 0.201 175.872 175.800 -0.215 0.000 1.110 209 F CA -0.839 56.977 58.000 -0.307 0.000 1.161 209 F CB 0.703 39.420 39.000 -0.472 0.000 1.115 209 F HN 0.042 nan 8.300 nan 0.000 0.507 210 D N 2.512 122.910 120.400 -0.003 0.000 2.620 210 D HA 0.332 4.972 4.640 -0.000 0.000 0.252 210 D C -0.014 176.280 176.300 -0.010 0.000 1.207 210 D CA -0.451 53.538 54.000 -0.019 0.000 0.884 210 D CB 1.857 42.643 40.800 -0.022 0.000 1.262 210 D HN 0.297 nan 8.370 nan 0.000 0.552 211 V N 1.344 121.253 119.914 -0.009 0.000 3.376 211 V HA 0.196 4.316 4.120 -0.000 0.000 0.313 211 V C 1.504 177.624 176.094 0.043 0.000 1.393 211 V CA 0.131 62.445 62.300 0.023 0.000 1.125 211 V CB -0.140 31.716 31.823 0.054 0.000 1.037 211 V HN 0.456 nan 8.190 nan 0.000 0.440 212 T N 2.039 116.611 114.554 0.029 0.000 2.665 212 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 212 T C 1.346 176.063 174.700 0.028 0.000 1.035 212 T CA 2.442 64.560 62.100 0.029 0.000 1.151 212 T CB -0.358 68.521 68.868 0.018 0.000 0.862 212 T HN 0.590 nan 8.240 nan 0.000 0.438 213 N N 1.051 119.765 118.700 0.023 0.000 2.279 213 N HA 0.204 4.944 4.740 -0.000 0.000 0.226 213 N C -0.853 174.673 175.510 0.027 0.000 1.126 213 N CA -0.002 53.061 53.050 0.022 0.000 0.846 213 N CB 0.592 39.089 38.487 0.016 0.000 1.050 213 N HN 0.208 nan 8.380 nan 0.000 0.502 214 V N 1.224 121.159 119.914 0.035 0.000 2.370 214 V HA 0.157 4.277 4.120 -0.000 0.000 0.279 214 V C 0.615 176.735 176.094 0.044 0.000 1.029 214 V CA -0.430 61.894 62.300 0.041 0.000 0.870 214 V CB 1.835 33.688 31.823 0.050 0.000 0.984 214 V HN 0.029 nan 8.190 nan 0.000 0.451 215 D N 2.851 123.272 120.400 0.036 0.000 2.240 215 D HA 0.097 4.737 4.640 -0.000 0.000 0.206 215 D C 0.727 177.047 176.300 0.033 0.000 0.963 215 D CA 0.894 54.913 54.000 0.031 0.000 0.863 215 D CB 0.593 41.407 40.800 0.024 0.000 0.973 215 D HN 0.481 nan 8.370 nan 0.000 0.501 216 K N 0.322 120.744 120.400 0.037 0.000 2.535 216 K HA 0.358 4.678 4.320 -0.000 0.000 0.251 216 K C -1.338 175.290 176.600 0.046 0.000 0.942 216 K CA -0.495 55.815 56.287 0.038 0.000 0.798 216 K CB 1.655 34.173 32.500 0.030 0.000 1.267 216 K HN -0.157 nan 8.250 nan 0.000 0.434 217 L N 4.061 125.317 121.223 0.054 0.000 2.379 217 L HA 0.492 4.832 4.340 -0.000 0.000 0.269 217 L C -1.945 174.955 176.870 0.051 0.000 1.084 217 L CA -2.162 52.715 54.840 0.062 0.000 0.802 217 L CB 0.904 43.019 42.059 0.094 0.000 1.175 217 L HN 0.559 nan 8.230 nan 0.000 0.448 218 P HA 0.109 nan 4.420 nan 0.000 0.269 218 P C -0.971 176.359 177.300 0.051 0.000 1.209 218 P CA -0.331 62.799 63.100 0.049 0.000 0.776 218 P CB 0.620 32.350 31.700 0.050 0.000 0.876 219 A N 2.521 125.372 122.820 0.050 0.000 2.366 219 A HA 0.479 4.799 4.320 -0.000 0.000 0.272 219 A C -0.400 177.216 177.584 0.054 0.000 1.135 219 A CA -0.162 51.904 52.037 0.049 0.000 0.804 219 A CB 0.016 19.045 19.000 0.048 0.000 1.064 219 A HN 0.369 nan 8.150 nan 0.000 0.499 220 V N 3.789 123.734 119.914 0.053 0.000 2.577 220 V HA 0.344 4.464 4.120 -0.000 0.000 0.303 220 V C -0.928 175.196 176.094 0.050 0.000 1.042 220 V CA -0.847 61.488 62.300 0.059 0.000 0.872 220 V CB 1.927 33.793 31.823 0.072 0.000 0.998 220 V HN 0.931 nan 8.190 nan 0.000 0.423 221 D N 3.218 123.646 120.400 0.046 0.000 2.268 221 D HA 0.649 5.289 4.640 -0.000 0.000 0.249 221 D C -0.505 175.819 176.300 0.039 0.000 1.008 221 D CA -0.210 53.808 54.000 0.030 0.000 0.939 221 D CB 2.442 43.247 40.800 0.009 0.000 1.170 221 D HN 0.352 nan 8.370 nan 0.000 0.468 222 I N 1.753 122.343 120.570 0.034 0.000 2.410 222 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 222 I C -0.350 175.795 176.117 0.047 0.000 1.009 222 I CA -0.537 60.795 61.300 0.053 0.000 1.111 222 I CB 1.330 39.368 38.000 0.064 0.000 1.262 222 I HN 0.060 nan 8.210 nan 0.000 0.443 223 I N 6.071 126.672 120.570 0.051 0.000 2.354 223 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 223 I C -0.575 175.651 176.117 0.183 0.000 0.989 223 I CA -0.769 60.553 61.300 0.037 0.000 1.188 223 I CB 1.433 39.284 38.000 -0.249 0.000 1.342 223 I HN 0.429 nan 8.210 nan 0.000 0.457 224 Y N 4.327 124.683 120.300 0.093 0.000 2.301 224 Y HA 0.524 5.074 4.550 -0.000 0.000 0.328 224 Y C 0.686 176.738 175.900 0.252 0.000 1.242 224 Y CA -0.145 58.033 58.100 0.130 0.000 1.323 224 Y CB 1.499 40.051 38.460 0.153 0.000 1.266 224 Y HN 0.541 nan 8.280 nan 0.000 0.527 225 G N 4.301 112.964 108.800 -0.227 0.000 2.416 225 G HA2 0.531 4.491 3.960 -0.000 0.000 0.324 225 G HA3 0.531 4.491 3.960 -0.000 0.000 0.324 225 G C -2.100 172.849 174.900 0.081 0.000 1.194 225 G CA -0.408 44.659 45.100 -0.055 0.000 0.922 225 G HN 0.715 nan 8.290 nan 0.000 0.467 226 Y N -1.550 118.776 120.300 0.044 0.000 2.779 226 Y HA 0.507 5.057 4.550 -0.000 0.000 0.340 226 Y C -0.335 175.604 175.900 0.066 0.000 1.252 226 Y CA -1.599 56.540 58.100 0.065 0.000 1.072 226 Y CB 0.531 39.086 38.460 0.159 0.000 1.343 226 Y HN 0.491 nan 8.280 nan 0.000 0.450 227 Q N 1.679 121.600 119.800 0.201 0.000 2.330 227 Q HA 0.137 4.477 4.340 -0.000 0.000 0.279 227 Q C -0.725 175.319 176.000 0.073 0.000 1.024 227 Q CA 1.120 56.980 55.803 0.096 0.000 0.900 227 Q CB 0.086 28.891 28.738 0.112 0.000 1.221 227 Q HN 0.712 nan 8.270 nan 0.000 0.396 228 D N 1.343 121.734 120.400 -0.016 0.000 2.870 228 D HA -0.137 4.503 4.640 -0.000 0.000 0.228 228 D C -0.789 175.424 176.300 -0.144 0.000 1.147 228 D CA 1.110 55.096 54.000 -0.024 0.000 0.757 228 D CB -1.022 39.817 40.800 0.065 0.000 1.091 228 D HN 0.708 nan 8.370 nan 0.000 0.429 229 D N 0.283 120.447 120.400 -0.394 0.000 2.417 229 D HA 0.216 4.856 4.640 -0.000 0.000 0.250 229 D C -2.238 173.875 176.300 -0.313 0.000 1.166 229 D CA -1.165 52.435 54.000 -0.667 0.000 0.881 229 D CB 0.599 40.919 40.800 -0.800 0.000 1.164 229 D HN 0.073 nan 8.370 nan 0.000 0.467 230 P HA 0.093 nan 4.420 nan 0.000 0.276 230 P C 0.288 177.399 177.300 -0.316 0.000 1.230 230 P CA -0.249 62.568 63.100 -0.471 0.000 0.776 230 P CB 1.303 32.325 31.700 -1.129 0.000 0.888 231 E N 2.532 122.625 120.200 -0.178 0.000 2.285 231 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 231 E C 1.093 177.770 176.600 0.129 0.000 0.997 231 E CA 0.525 56.944 56.400 0.031 0.000 0.845 231 E CB -0.306 29.389 29.700 -0.008 0.000 0.782 231 E HN 0.538 nan 8.360 nan 0.000 0.491 232 Y N -1.233 119.148 120.300 0.135 0.000 2.574 232 Y HA -0.007 4.543 4.550 -0.000 0.000 0.294 232 Y C 1.799 177.762 175.900 0.106 0.000 1.142 232 Y CA 0.282 58.448 58.100 0.109 0.000 1.314 232 Y CB -0.351 38.154 38.460 0.075 0.000 0.991 232 Y HN 0.016 nan 8.280 nan 0.000 0.555 233 M N -0.517 119.103 119.600 0.033 0.000 2.254 233 M HA -0.111 4.369 4.480 -0.000 0.000 0.265 233 M C 1.403 177.667 176.300 -0.059 0.000 1.066 233 M CA 1.326 56.616 55.300 -0.017 0.000 1.123 233 M CB -1.183 31.306 32.600 -0.186 0.000 1.388 233 M HN 0.430 nan 8.290 nan 0.000 0.425 234 Y N 0.828 121.147 120.300 0.030 0.000 2.314 234 Y HA -0.163 4.387 4.550 -0.000 0.000 0.293 234 Y C 2.235 178.171 175.900 0.060 0.000 1.129 234 Y CA 0.923 59.042 58.100 0.032 0.000 1.201 234 Y CB -0.584 37.869 38.460 -0.012 0.000 0.999 234 Y HN 0.281 nan 8.280 nan 0.000 0.541 235 D N -0.096 120.442 120.400 0.231 0.000 2.144 235 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 235 D C 2.253 178.650 176.300 0.162 0.000 0.984 235 D CA 1.313 55.416 54.000 0.173 0.000 0.834 235 D CB -0.407 40.496 40.800 0.173 0.000 0.955 235 D HN 0.351 nan 8.370 nan 0.000 0.465 236 A N 0.737 123.665 122.820 0.180 0.000 1.877 236 A HA -0.151 4.168 4.320 -0.000 0.000 0.216 236 A C 2.482 180.213 177.584 0.245 0.000 1.186 236 A CA 1.801 53.968 52.037 0.215 0.000 0.620 236 A CB -0.563 18.539 19.000 0.171 0.000 0.822 236 A HN 0.152 nan 8.150 nan 0.000 0.443 237 S N -0.141 115.645 115.700 0.143 0.000 2.368 237 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 237 S C 1.815 176.498 174.600 0.139 0.000 1.030 237 S CA 1.466 59.739 58.200 0.121 0.000 0.999 237 S CB -0.504 62.733 63.200 0.062 0.000 0.844 237 S HN 0.534 nan 8.310 nan 0.000 0.459 238 I N 1.534 122.180 120.570 0.126 0.000 2.179 238 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 238 I C 2.555 178.716 176.117 0.073 0.000 1.088 238 I CA 1.276 62.634 61.300 0.096 0.000 1.357 238 I CB -0.324 37.729 38.000 0.089 0.000 1.051 238 I HN 0.254 nan 8.210 nan 0.000 0.409 239 K N 0.627 121.069 120.400 0.069 0.000 2.103 239 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 239 K C 1.674 178.198 176.600 -0.126 0.000 1.048 239 K CA 1.781 58.048 56.287 -0.033 0.000 0.930 239 K CB -0.134 32.329 32.500 -0.062 0.000 0.716 239 K HN 0.414 nan 8.250 nan 0.000 0.444 240 H N -1.161 117.929 119.070 0.035 0.000 2.533 240 H HA 0.191 4.747 4.556 -0.000 0.000 0.271 240 H C 0.616 175.962 175.328 0.030 0.000 1.000 240 H CA 0.646 56.712 56.048 0.030 0.000 1.149 240 H CB 0.621 30.400 29.762 0.029 0.000 1.375 240 H HN 0.514 nan 8.280 nan 0.000 0.582 241 G N 1.243 110.103 108.800 0.099 0.000 2.273 241 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.280 241 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.280 241 G C 0.440 175.386 174.900 0.078 0.000 1.047 241 G CA 0.281 45.424 45.100 0.072 0.000 0.869 241 G HN 0.499 nan 8.290 nan 0.000 0.502 242 V N -3.089 116.878 119.914 0.088 0.000 2.963 242 V HA 0.565 4.685 4.120 -0.000 0.000 0.306 242 V C 1.337 177.470 176.094 0.066 0.000 1.077 242 V CA 0.185 62.530 62.300 0.075 0.000 1.124 242 V CB 1.191 33.057 31.823 0.073 0.000 0.987 242 V HN 0.108 nan 8.190 nan 0.000 0.487 243 K N 2.211 122.649 120.400 0.063 0.000 2.356 243 K HA 0.351 4.671 4.320 -0.000 0.000 0.195 243 K C 0.602 177.242 176.600 0.067 0.000 1.037 243 K CA 1.001 57.325 56.287 0.061 0.000 1.014 243 K CB 0.628 33.164 32.500 0.059 0.000 0.815 243 K HN 1.025 nan 8.250 nan 0.000 0.507 244 G N 0.449 109.291 108.800 0.071 0.000 2.704 244 G HA2 0.666 4.626 3.960 -0.000 0.000 0.293 244 G HA3 0.666 4.626 3.960 -0.000 0.000 0.293 244 G C -1.446 173.501 174.900 0.078 0.000 1.421 244 G CA -0.622 44.525 45.100 0.077 0.000 0.870 244 G HN -0.008 nan 8.290 nan 0.000 0.492 245 I N 0.790 121.411 120.570 0.084 0.000 2.571 245 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 245 I C -0.641 175.538 176.117 0.104 0.000 1.115 245 I CA -0.975 60.380 61.300 0.091 0.000 1.045 245 I CB 2.458 40.526 38.000 0.112 0.000 1.238 245 I HN 0.166 nan 8.210 nan 0.000 0.424 246 V N 6.215 126.192 119.914 0.104 0.000 2.394 246 V HA 0.209 4.329 4.120 -0.000 0.000 0.282 246 V C -0.856 175.333 176.094 0.159 0.000 1.031 246 V CA -0.559 61.809 62.300 0.113 0.000 0.881 246 V CB 1.457 33.340 31.823 0.099 0.000 0.982 246 V HN 0.498 nan 8.190 nan 0.000 0.451 247 Y N 4.952 125.269 120.300 0.028 0.000 2.434 247 Y HA 0.620 5.170 4.550 -0.000 0.000 0.341 247 Y C 0.520 176.417 175.900 -0.004 0.000 0.965 247 Y CA -1.289 56.831 58.100 0.033 0.000 1.205 247 Y CB 0.919 39.419 38.460 0.067 0.000 1.121 247 Y HN 0.675 nan 8.280 nan 0.000 0.507 248 A N 5.948 128.549 122.820 -0.364 0.000 2.981 248 A HA 0.443 4.763 4.320 -0.000 0.000 0.280 248 A C 0.913 177.942 177.584 -0.925 0.000 1.743 248 A CA 0.276 52.036 52.037 -0.460 0.000 1.430 248 A CB -1.282 17.592 19.000 -0.210 0.000 1.085 248 A HN 0.982 nan 8.150 nan 0.000 0.597 249 G N 0.926 109.053 108.800 -1.123 0.000 2.634 249 G HA2 0.436 4.396 3.960 -0.000 0.000 0.255 249 G HA3 0.436 4.396 3.960 -0.000 0.000 0.255 249 G C 0.206 174.821 174.900 -0.475 0.000 1.205 249 G CA -0.752 43.676 45.100 -1.121 0.000 0.884 249 G HN 0.616 nan 8.290 nan 0.000 0.549 250 M N 1.550 121.003 119.600 -0.245 0.000 2.217 250 M HA 0.334 4.813 4.480 -0.000 0.000 0.352 250 M C 1.367 177.622 176.300 -0.075 0.000 1.376 250 M CA 1.243 56.469 55.300 -0.124 0.000 1.107 250 M CB 0.578 33.158 32.600 -0.032 0.000 1.723 250 M HN 1.081 nan 8.290 nan 0.000 0.461 251 G N 2.664 111.422 108.800 -0.070 0.000 2.622 251 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.307 251 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.307 251 G C 0.183 175.057 174.900 -0.043 0.000 1.226 251 G CA 0.077 45.152 45.100 -0.042 0.000 0.997 251 G HN 1.070 nan 8.290 nan 0.000 0.551 252 A N 0.967 123.777 122.820 -0.018 0.000 3.118 252 A HA 0.642 4.962 4.320 -0.000 0.000 0.256 252 A C 1.890 179.477 177.584 0.006 0.000 1.667 252 A CA 1.363 53.395 52.037 -0.007 0.000 1.338 252 A CB -1.268 17.735 19.000 0.005 0.000 1.127 252 A HN 2.803 nan 8.150 nan 0.000 0.634 253 G N 0.367 109.159 108.800 -0.013 0.000 2.249 253 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.273 253 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.273 253 G C 0.297 175.302 174.900 0.175 0.000 1.036 253 G CA 0.426 45.555 45.100 0.048 0.000 0.824 253 G HN 0.780 nan 8.290 nan 0.000 0.504 254 S N -0.610 115.162 115.700 0.120 0.000 2.531 254 S HA 0.515 4.985 4.470 -0.000 0.000 0.279 254 S C 0.744 175.468 174.600 0.207 0.000 1.305 254 S CA 0.026 58.297 58.200 0.117 0.000 1.058 254 S CB 1.816 65.046 63.200 0.050 0.000 0.899 254 S HN 1.475 nan 8.310 nan 0.000 0.493 255 V N 1.479 121.437 119.914 0.075 0.000 2.612 255 V HA 0.816 4.936 4.120 -0.000 0.000 0.301 255 V C 0.361 176.420 176.094 -0.057 0.000 1.046 255 V CA -0.950 61.318 62.300 -0.053 0.000 0.946 255 V CB 1.366 33.038 31.823 -0.252 0.000 1.003 255 V HN 0.867 nan 8.190 nan 0.000 0.459 256 S N 2.907 118.559 115.700 -0.079 0.000 2.671 256 S HA 0.429 4.899 4.470 -0.000 0.000 0.272 256 S C 0.858 175.391 174.600 -0.112 0.000 1.174 256 S CA -0.372 57.782 58.200 -0.076 0.000 1.004 256 S CB 0.863 64.019 63.200 -0.073 0.000 1.077 256 S HN 0.768 nan 8.310 nan 0.000 0.553 257 K N 0.442 120.788 120.400 -0.090 0.000 2.063 257 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 257 K C 2.460 178.982 176.600 -0.131 0.000 1.048 257 K CA 1.574 57.804 56.287 -0.095 0.000 0.928 257 K CB -0.253 32.207 32.500 -0.067 0.000 0.713 257 K HN 0.510 nan 8.250 nan 0.000 0.442 258 R N -0.340 120.080 120.500 -0.134 0.000 2.090 258 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 258 R C 2.507 178.639 176.300 -0.280 0.000 1.110 258 R CA 1.190 57.194 56.100 -0.160 0.000 0.973 258 R CB -0.396 29.833 30.300 -0.118 0.000 0.869 258 R HN 0.277 nan 8.270 nan 0.000 0.440 259 G N 0.866 109.487 108.800 -0.298 0.000 2.408 259 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.217 259 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.217 259 G C 1.121 175.663 174.900 -0.597 0.000 1.150 259 G CA 0.713 45.507 45.100 -0.510 0.000 0.776 259 G HN 0.280 nan 8.290 nan 0.000 0.542 260 D N 1.065 121.239 120.400 -0.376 0.000 2.144 260 D HA -0.030 4.610 4.640 -0.000 0.000 0.200 260 D C 2.663 178.788 176.300 -0.292 0.000 0.978 260 D CA 1.140 54.961 54.000 -0.299 0.000 0.833 260 D CB -0.054 40.632 40.800 -0.190 0.000 0.961 260 D HN 0.248 nan 8.370 nan 0.000 0.470 261 A N 0.459 123.110 122.820 -0.281 0.000 1.929 261 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 261 A C 2.353 179.762 177.584 -0.293 0.000 1.176 261 A CA 1.689 53.590 52.037 -0.227 0.000 0.628 261 A CB -0.860 18.043 19.000 -0.162 0.000 0.816 261 A HN 0.353 nan 8.150 nan 0.000 0.444 262 G N 0.112 108.600 108.800 -0.520 0.000 2.402 262 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 262 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 262 G C 1.518 176.093 174.900 -0.541 0.000 1.162 262 G CA 1.067 45.757 45.100 -0.684 0.000 0.777 262 G HN 0.449 nan 8.290 nan 0.000 0.539 263 I N 0.192 120.391 120.570 -0.620 0.000 2.226 263 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 263 I C 3.029 179.053 176.117 -0.155 0.000 1.100 263 I CA 0.928 62.057 61.300 -0.285 0.000 1.374 263 I CB -0.181 37.646 38.000 -0.289 0.000 1.057 263 I HN 0.096 nan 8.210 nan 0.000 0.413 264 R N 0.589 120.987 120.500 -0.171 0.000 2.115 264 R HA -0.166 4.174 4.340 -0.000 0.000 0.230 264 R C 2.300 178.556 176.300 -0.072 0.000 1.111 264 R CA 1.029 57.066 56.100 -0.105 0.000 0.976 264 R CB -0.260 29.977 30.300 -0.105 0.000 0.870 264 R HN 0.310 nan 8.270 nan 0.000 0.445 265 K N 0.750 121.100 120.400 -0.083 0.000 2.057 265 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 265 K C 2.047 178.643 176.600 -0.006 0.000 1.050 265 K CA 1.263 57.526 56.287 -0.040 0.000 0.935 265 K CB -0.027 32.451 32.500 -0.037 0.000 0.715 265 K HN 0.142 nan 8.250 nan 0.000 0.439 266 A N 1.281 124.104 122.820 0.005 0.000 1.898 266 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 266 A C 1.770 179.369 177.584 0.025 0.000 1.181 266 A CA 1.489 53.552 52.037 0.043 0.000 0.620 266 A CB -0.384 18.669 19.000 0.088 0.000 0.819 266 A HN 0.422 nan 8.150 nan 0.000 0.442 267 E N 0.370 120.571 120.200 0.003 0.000 2.153 267 E HA -0.144 4.205 4.350 -0.000 0.000 0.194 267 E C 2.226 178.827 176.600 0.001 0.000 0.988 267 E CA 1.308 57.708 56.400 0.000 0.000 0.811 267 E CB -0.181 29.509 29.700 -0.016 0.000 0.746 267 E HN 0.800 nan 8.360 nan 0.000 0.466 268 S N 0.698 116.396 115.700 -0.004 0.000 2.474 268 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 268 S C 1.550 176.155 174.600 0.007 0.000 0.997 268 S CA 0.651 58.850 58.200 -0.002 0.000 0.949 268 S CB 0.076 63.271 63.200 -0.007 0.000 0.766 268 S HN 0.020 nan 8.310 nan 0.000 0.517 269 K N 0.897 121.305 120.400 0.014 0.000 2.387 269 K HA 0.289 4.609 4.320 -0.000 0.000 0.198 269 K C 1.212 177.827 176.600 0.024 0.000 1.022 269 K CA 0.519 56.818 56.287 0.020 0.000 1.128 269 K CB -0.110 32.407 32.500 0.028 0.000 0.853 269 K HN 0.565 nan 8.250 nan 0.000 0.523 270 G N 1.946 110.759 108.800 0.022 0.000 2.143 270 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.248 270 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.248 270 G C 0.092 175.012 174.900 0.034 0.000 0.991 270 G CA -0.150 44.965 45.100 0.026 0.000 0.689 270 G HN 0.305 nan 8.290 nan 0.000 0.522 271 I N 0.938 121.530 120.570 0.037 0.000 2.342 271 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 271 I C 0.791 176.934 176.117 0.044 0.000 1.010 271 I CA -0.928 60.401 61.300 0.047 0.000 1.308 271 I CB 1.594 39.628 38.000 0.058 0.000 1.400 271 I HN -0.132 nan 8.210 nan 0.000 0.488 272 V N 7.680 127.625 119.914 0.051 0.000 2.455 272 V HA 0.175 4.295 4.120 -0.000 0.000 0.273 272 V C 0.211 176.331 176.094 0.042 0.000 1.045 272 V CA -0.390 61.937 62.300 0.045 0.000 0.976 272 V CB 1.245 33.106 31.823 0.063 0.000 0.993 272 V HN 0.389 nan 8.190 nan 0.000 0.475 273 V N 5.992 125.918 119.914 0.020 0.000 2.459 273 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 273 V C -0.164 175.911 176.094 -0.032 0.000 1.029 273 V CA -0.574 61.739 62.300 0.022 0.000 0.874 273 V CB 1.979 33.822 31.823 0.032 0.000 0.985 273 V HN 0.592 nan 8.190 nan 0.000 0.438 274 V N 5.499 125.386 119.914 -0.044 0.000 2.409 274 V HA 0.461 4.581 4.120 -0.000 0.000 0.291 274 V C 0.177 176.245 176.094 -0.044 0.000 1.020 274 V CA -0.840 61.361 62.300 -0.166 0.000 0.848 274 V CB 1.731 33.322 31.823 -0.386 0.000 0.990 274 V HN 0.791 nan 8.190 nan 0.000 0.430 275 R N 2.748 123.231 120.500 -0.028 0.000 2.242 275 R HA 0.440 4.780 4.340 -0.000 0.000 0.334 275 R C 0.325 176.633 176.300 0.012 0.000 1.071 275 R CA 0.046 56.204 56.100 0.097 0.000 0.922 275 R CB 1.140 31.516 30.300 0.127 0.000 1.023 275 R HN 0.750 nan 8.270 nan 0.000 0.458 276 S N 1.278 116.974 115.700 -0.007 0.000 2.505 276 S HA 0.497 4.967 4.470 -0.000 0.000 0.273 276 S C -0.409 174.125 174.600 -0.111 0.000 1.123 276 S CA -0.491 57.683 58.200 -0.043 0.000 1.006 276 S CB 1.403 64.592 63.200 -0.018 0.000 1.243 276 S HN 0.455 nan 8.310 nan 0.000 0.498 277 S N -1.002 114.630 115.700 -0.114 0.000 2.540 277 S HA 0.424 4.894 4.470 -0.000 0.000 0.275 277 S C 0.157 174.664 174.600 -0.155 0.000 1.123 277 S CA -0.737 57.372 58.200 -0.151 0.000 0.907 277 S CB 1.215 64.366 63.200 -0.082 0.000 1.081 277 S HN 0.735 nan 8.310 nan 0.000 0.476 278 R N 1.538 121.905 120.500 -0.221 0.000 2.297 278 R HA 0.087 4.427 4.340 -0.000 0.000 0.197 278 R C 1.456 177.718 176.300 -0.062 0.000 0.943 278 R CA 1.149 57.144 56.100 -0.175 0.000 1.038 278 R CB -1.001 29.048 30.300 -0.418 0.000 0.957 278 R HN 0.661 nan 8.270 nan 0.000 0.484 279 T N -2.627 111.887 114.554 -0.066 0.000 2.746 279 T HA 0.039 4.389 4.350 -0.000 0.000 0.267 279 T C 1.747 176.436 174.700 -0.019 0.000 1.039 279 T CA 1.387 63.467 62.100 -0.035 0.000 1.142 279 T CB -0.217 68.630 68.868 -0.035 0.000 0.866 279 T HN 0.507 nan 8.240 nan 0.000 0.444 280 G N 0.361 109.150 108.800 -0.020 0.000 2.255 280 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.196 280 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.196 280 G C 0.287 175.177 174.900 -0.016 0.000 0.998 280 G CA 0.313 45.404 45.100 -0.015 0.000 0.656 280 G HN 1.685 nan 8.290 nan 0.000 0.490 281 S N -1.400 114.290 115.700 -0.017 0.000 2.615 281 S HA 0.909 5.379 4.470 -0.000 0.000 0.268 281 S C 0.185 174.778 174.600 -0.011 0.000 1.146 281 S CA 0.683 58.874 58.200 -0.015 0.000 0.818 281 S CB 1.618 64.801 63.200 -0.028 0.000 1.111 281 S HN 2.551 nan 8.310 nan 0.000 0.465 282 G N 0.000 108.796 108.800 -0.006 0.000 2.603 282 G HA2 0.167 4.127 3.960 -0.000 0.000 0.686 282 G HA3 0.167 4.127 3.960 -0.000 0.000 0.686 282 G C -1.343 173.570 174.900 0.022 0.000 1.286 282 G CA -0.534 44.566 45.100 0.000 0.000 0.871 282 G HN 1.082 nan 8.290 nan 0.000 0.568 283 I N 0.495 121.082 120.570 0.028 0.000 2.353 283 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 283 I C 0.779 176.923 176.117 0.045 0.000 0.992 283 I CA -0.655 60.677 61.300 0.052 0.000 1.268 283 I CB 1.257 39.292 38.000 0.058 0.000 1.387 283 I HN 0.351 nan 8.210 nan 0.000 0.478 284 V N 9.188 129.135 119.914 0.055 0.000 2.334 284 V HA 0.232 4.352 4.120 -0.000 0.000 0.267 284 V C -1.837 174.296 176.094 0.066 0.000 1.040 284 V CA -1.350 60.976 62.300 0.042 0.000 0.866 284 V CB 0.931 32.769 31.823 0.026 0.000 1.019 284 V HN 0.609 nan 8.190 nan 0.000 0.468 285 P HA 0.357 nan 4.420 nan 0.000 0.276 285 P C -2.748 174.590 177.300 0.064 0.000 1.244 285 P CA -1.857 61.282 63.100 0.065 0.000 0.801 285 P CB 0.203 31.927 31.700 0.039 0.000 1.006 286 P HA 0.228 nan 4.420 nan 0.000 0.272 286 P C -0.689 176.631 177.300 0.032 0.000 1.223 286 P CA 0.612 63.749 63.100 0.062 0.000 0.784 286 P CB 0.259 32.001 31.700 0.069 0.000 0.923 287 D N 0.550 120.962 120.400 0.021 0.000 2.613 287 D HA 0.321 4.961 4.640 -0.000 0.000 0.230 287 D C 0.183 176.483 176.300 0.001 0.000 1.365 287 D CA -0.574 53.432 54.000 0.009 0.000 0.976 287 D CB 1.204 42.008 40.800 0.007 0.000 1.415 287 D HN 0.197 nan 8.370 nan 0.000 0.589 288 A N 2.288 125.108 122.820 -0.000 0.000 2.209 288 A HA 0.242 4.561 4.320 -0.000 0.000 0.212 288 A C 1.703 179.280 177.584 -0.012 0.000 1.158 288 A CA 1.235 53.269 52.037 -0.005 0.000 0.742 288 A CB -0.070 18.927 19.000 -0.004 0.000 0.790 288 A HN 0.523 nan 8.150 nan 0.000 0.472 289 G N -1.458 107.334 108.800 -0.013 0.000 2.887 289 G HA2 0.258 4.218 3.960 -0.000 0.000 0.211 289 G HA3 0.258 4.218 3.960 -0.000 0.000 0.211 289 G C 0.588 175.471 174.900 -0.028 0.000 1.152 289 G CA -0.110 44.979 45.100 -0.019 0.000 0.769 289 G HN 0.555 nan 8.290 nan 0.000 0.541 290 Q N 0.431 120.215 119.800 -0.028 0.000 2.348 290 Q HA 0.387 4.727 4.340 -0.000 0.000 0.271 290 Q C -2.558 173.413 176.000 -0.047 0.000 1.067 290 Q CA -2.034 53.744 55.803 -0.041 0.000 0.839 290 Q CB 2.662 31.381 28.738 -0.031 0.000 1.354 290 Q HN 0.059 nan 8.270 nan 0.000 0.447 291 P HA 0.316 nan 4.420 nan 0.000 0.278 291 P C -0.061 177.200 177.300 -0.066 0.000 1.266 291 P CA 0.177 63.233 63.100 -0.072 0.000 0.807 291 P CB 0.643 32.281 31.700 -0.103 0.000 1.094 292 G N -0.539 108.228 108.800 -0.055 0.000 2.814 292 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.677 292 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.677 292 G C -0.650 174.217 174.900 -0.055 0.000 1.429 292 G CA -0.567 44.503 45.100 -0.050 0.000 0.868 292 G HN 0.547 nan 8.290 nan 0.000 0.553 293 L N -0.590 120.582 121.223 -0.085 0.000 2.488 293 L HA 0.724 5.064 4.340 -0.000 0.000 0.249 293 L C 1.275 178.049 176.870 -0.160 0.000 1.151 293 L CA -0.749 54.018 54.840 -0.123 0.000 0.806 293 L CB 0.968 42.916 42.059 -0.185 0.000 1.261 293 L HN 0.973 nan 8.230 nan 0.000 0.484 294 V N -2.295 117.510 119.914 -0.182 0.000 2.667 294 V HA 0.644 4.764 4.120 -0.000 0.000 0.308 294 V C 0.395 176.318 176.094 -0.285 0.000 1.048 294 V CA -0.470 61.737 62.300 -0.155 0.000 0.928 294 V CB 1.393 33.205 31.823 -0.018 0.000 1.004 294 V HN 0.821 nan 8.190 nan 0.000 0.444 295 A N 1.305 124.023 122.820 -0.170 0.000 2.278 295 A HA 0.200 4.520 4.320 -0.000 0.000 0.212 295 A C 1.088 178.768 177.584 0.159 0.000 1.213 295 A CA 0.762 52.771 52.037 -0.047 0.000 0.840 295 A CB -1.004 18.011 19.000 0.025 0.000 0.866 295 A HN 1.365 nan 8.150 nan 0.000 0.489 296 D N -0.600 119.860 120.400 0.100 0.000 3.845 296 D HA -0.274 4.366 4.640 -0.000 0.000 0.144 296 D C 1.146 177.536 176.300 0.150 0.000 0.889 296 D CA 2.774 56.883 54.000 0.181 0.000 1.096 296 D CB -1.218 39.723 40.800 0.234 0.000 0.515 296 D HN 0.696 nan 8.370 nan 0.000 0.525 297 S N 0.205 116.003 115.700 0.164 0.000 2.554 297 S HA 0.375 4.845 4.470 -0.000 0.000 0.226 297 S C 0.938 175.602 174.600 0.108 0.000 0.980 297 S CA -0.399 57.877 58.200 0.126 0.000 0.939 297 S CB -0.021 63.264 63.200 0.141 0.000 0.832 297 S HN 0.351 nan 8.310 nan 0.000 0.486 298 L N 3.564 124.855 121.223 0.114 0.000 2.416 298 L HA 0.310 4.650 4.340 -0.000 0.000 0.272 298 L C 0.953 177.848 176.870 0.043 0.000 1.161 298 L CA -0.444 54.425 54.840 0.049 0.000 0.845 298 L CB 0.860 42.973 42.059 0.091 0.000 1.119 298 L HN 0.380 nan 8.230 nan 0.000 0.464 299 S N 2.852 118.547 115.700 -0.009 0.000 2.608 299 S HA 0.262 4.732 4.470 -0.000 0.000 0.261 299 S C -1.864 172.749 174.600 0.020 0.000 1.314 299 S CA -1.132 57.068 58.200 -0.000 0.000 0.992 299 S CB 0.810 64.000 63.200 -0.016 0.000 0.935 299 S HN 0.408 nan 8.310 nan 0.000 0.564 300 P HA -0.090 nan 4.420 nan 0.000 0.216 300 P C 1.627 178.959 177.300 0.054 0.000 1.153 300 P CA 2.055 65.178 63.100 0.038 0.000 0.858 300 P CB -0.320 31.399 31.700 0.032 0.000 0.789 301 A N 0.088 122.931 122.820 0.038 0.000 1.858 301 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 301 A C 2.101 179.715 177.584 0.050 0.000 1.190 301 A CA 2.005 54.066 52.037 0.042 0.000 0.617 301 A CB -1.131 17.886 19.000 0.028 0.000 0.827 301 A HN 0.158 nan 8.150 nan 0.000 0.443 302 K N -0.124 120.275 120.400 -0.002 0.000 2.155 302 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 302 K C 2.289 178.925 176.600 0.059 0.000 1.052 302 K CA 1.195 57.451 56.287 -0.051 0.000 0.948 302 K CB -0.142 32.105 32.500 -0.423 0.000 0.728 302 K HN 0.400 nan 8.250 nan 0.000 0.448 303 S N 1.135 116.903 115.700 0.112 0.000 2.368 303 S HA -0.158 4.311 4.470 -0.000 0.000 0.225 303 S C 1.913 176.673 174.600 0.268 0.000 1.030 303 S CA 1.137 59.516 58.200 0.298 0.000 0.999 303 S CB -0.152 63.235 63.200 0.313 0.000 0.844 303 S HN 0.323 nan 8.310 nan 0.000 0.459 304 R N 0.907 121.509 120.500 0.169 0.000 2.081 304 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 304 R C 1.960 178.326 176.300 0.111 0.000 1.131 304 R CA 1.338 57.520 56.100 0.136 0.000 0.960 304 R CB -0.302 30.058 30.300 0.101 0.000 0.856 304 R HN 0.273 nan 8.270 nan 0.000 0.436 305 I N 1.182 121.823 120.570 0.118 0.000 2.179 305 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 305 I C 2.368 178.431 176.117 -0.091 0.000 1.088 305 I CA 0.946 62.301 61.300 0.091 0.000 1.357 305 I CB -1.118 37.000 38.000 0.197 0.000 1.051 305 I HN 0.308 nan 8.210 nan 0.000 0.409 306 L N 0.582 121.748 121.223 -0.095 0.000 2.056 306 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 306 L C 2.304 178.984 176.870 -0.317 0.000 1.078 306 L CA 1.539 56.138 54.840 -0.401 0.000 0.749 306 L CB -0.820 40.929 42.059 -0.515 0.000 0.901 306 L HN 0.122 nan 8.230 nan 0.000 0.433 307 L N -0.658 120.575 121.223 0.018 0.000 2.046 307 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 307 L C 2.523 179.413 176.870 0.034 0.000 1.077 307 L CA 2.298 57.236 54.840 0.163 0.000 0.747 307 L CB -0.655 41.567 42.059 0.271 0.000 0.896 307 L HN 0.476 nan 8.230 nan 0.000 0.432 308 M N -1.492 118.107 119.600 -0.003 0.000 2.108 308 M HA -0.245 4.235 4.480 -0.000 0.000 0.261 308 M C 2.073 178.319 176.300 -0.089 0.000 1.066 308 M CA 1.944 57.239 55.300 -0.009 0.000 1.107 308 M CB -0.124 32.496 32.600 0.033 0.000 1.356 308 M HN 0.336 nan 8.290 nan 0.000 0.406 309 L N -0.326 120.733 121.223 -0.273 0.000 2.109 309 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 309 L C 2.708 179.370 176.870 -0.347 0.000 1.086 309 L CA 0.892 55.464 54.840 -0.448 0.000 0.760 309 L CB -0.902 40.600 42.059 -0.928 0.000 0.910 309 L HN 0.389 nan 8.230 nan 0.000 0.437 310 A N 0.104 122.730 122.820 -0.323 0.000 1.969 310 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 310 A C 2.161 179.839 177.584 0.158 0.000 1.169 310 A CA 1.150 53.224 52.037 0.061 0.000 0.635 310 A CB -0.588 18.544 19.000 0.220 0.000 0.810 310 A HN 0.380 nan 8.150 nan 0.000 0.445 311 L N 0.297 121.569 121.223 0.081 0.000 2.551 311 L HA -0.085 4.255 4.340 -0.000 0.000 0.228 311 L C 2.526 179.440 176.870 0.074 0.000 1.153 311 L CA 1.344 56.238 54.840 0.089 0.000 0.851 311 L CB -0.446 41.656 42.059 0.073 0.000 0.959 311 L HN 0.647 nan 8.230 nan 0.000 0.451 312 T N -4.599 109.991 114.554 0.060 0.000 3.081 312 T HA -0.005 4.345 4.350 -0.000 0.000 0.255 312 T C 1.637 176.379 174.700 0.071 0.000 1.113 312 T CA 0.366 62.498 62.100 0.054 0.000 1.082 312 T CB 0.170 69.057 68.868 0.033 0.000 0.939 312 T HN 0.289 nan 8.240 nan 0.000 0.506 313 K N -0.152 120.313 120.400 0.108 0.000 2.344 313 K HA 0.291 4.611 4.320 -0.000 0.000 0.200 313 K C 0.752 177.424 176.600 0.121 0.000 1.132 313 K CA 0.337 56.691 56.287 0.113 0.000 0.935 313 K CB 0.877 33.459 32.500 0.135 0.000 1.089 313 K HN 0.272 nan 8.250 nan 0.000 0.496 314 T N -0.973 113.673 114.554 0.153 0.000 2.769 314 T HA 0.156 4.506 4.350 -0.000 0.000 0.306 314 T C -0.434 174.336 174.700 0.116 0.000 1.400 314 T CA -0.438 61.736 62.100 0.124 0.000 1.007 314 T CB 1.775 70.719 68.868 0.127 0.000 1.392 314 T HN 0.158 nan 8.240 nan 0.000 0.500 315 T N -0.718 113.886 114.554 0.082 0.000 3.043 315 T HA 0.313 4.663 4.350 -0.000 0.000 0.272 315 T C 0.478 175.210 174.700 0.055 0.000 0.990 315 T CA -0.315 61.828 62.100 0.071 0.000 0.897 315 T CB -0.160 68.741 68.868 0.055 0.000 1.111 315 T HN 0.471 nan 8.240 nan 0.000 0.529 316 N N 3.928 122.656 118.700 0.045 0.000 2.438 316 N HA 0.120 4.860 4.740 -0.000 0.000 0.267 316 N C -1.307 174.213 175.510 0.016 0.000 1.222 316 N CA -1.776 51.287 53.050 0.021 0.000 0.930 316 N CB 1.543 40.033 38.487 0.005 0.000 1.083 316 N HN 0.099 nan 8.380 nan 0.000 0.476 317 P HA -0.148 nan 4.420 nan 0.000 0.216 317 P C 0.776 178.078 177.300 0.004 0.000 1.150 317 P CA 1.184 64.293 63.100 0.014 0.000 0.837 317 P CB 0.171 31.876 31.700 0.007 0.000 0.786 318 A N -0.049 122.766 122.820 -0.007 0.000 1.873 318 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 318 A C 2.478 180.031 177.584 -0.052 0.000 1.186 318 A CA 1.737 53.768 52.037 -0.011 0.000 0.616 318 A CB -1.565 17.429 19.000 -0.010 0.000 0.823 318 A HN 0.056 nan 8.150 nan 0.000 0.442 319 V N 0.362 120.211 119.914 -0.108 0.000 2.343 319 V HA -0.256 3.863 4.120 -0.000 0.000 0.247 319 V C 2.416 178.221 176.094 -0.482 0.000 1.051 319 V CA 1.966 64.096 62.300 -0.285 0.000 1.036 319 V CB -0.715 30.955 31.823 -0.255 0.000 0.654 319 V HN 0.557 nan 8.190 nan 0.000 0.451 320 I N -0.137 120.325 120.570 -0.180 0.000 2.226 320 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 320 I C 2.656 178.907 176.117 0.223 0.000 1.100 320 I CA 1.616 62.966 61.300 0.084 0.000 1.374 320 I CB -0.367 37.766 38.000 0.222 0.000 1.057 320 I HN 0.346 nan 8.210 nan 0.000 0.413 321 Q N 1.315 121.176 119.800 0.102 0.000 2.084 321 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 321 Q C 1.625 177.721 176.000 0.160 0.000 0.978 321 Q CA 1.905 57.770 55.803 0.104 0.000 0.844 321 Q CB -0.191 28.584 28.738 0.063 0.000 0.898 321 Q HN 0.390 nan 8.270 nan 0.000 0.426 322 D N -1.003 119.462 120.400 0.108 0.000 2.178 322 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 322 D C 1.560 178.023 176.300 0.271 0.000 0.980 322 D CA 1.107 55.201 54.000 0.156 0.000 0.842 322 D CB -0.303 40.509 40.800 0.020 0.000 0.948 322 D HN 0.486 nan 8.370 nan 0.000 0.472 323 Y N -0.614 119.860 120.300 0.291 0.000 2.181 323 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 323 Y C 2.187 178.245 175.900 0.263 0.000 1.146 323 Y CA 0.239 58.545 58.100 0.343 0.000 1.164 323 Y CB -0.297 38.296 38.460 0.222 0.000 0.982 323 Y HN -0.083 nan 8.280 nan 0.000 0.515 324 F N -0.940 119.163 119.950 0.254 0.000 2.269 324 F HA -0.223 4.304 4.527 -0.000 0.000 0.301 324 F C 2.106 177.919 175.800 0.021 0.000 1.082 324 F CA 1.247 59.292 58.000 0.075 0.000 1.360 324 F CB -0.205 38.739 39.000 -0.094 0.000 1.041 324 F HN 0.234 nan 8.300 nan 0.000 0.512 325 H N -1.822 117.451 119.070 0.337 0.000 2.563 325 H HA 0.335 4.891 4.556 -0.000 0.000 0.264 325 H C 1.941 177.376 175.328 0.178 0.000 0.957 325 H CA 0.921 57.102 56.048 0.223 0.000 1.173 325 H CB 0.088 29.948 29.762 0.164 0.000 1.420 325 H HN 0.281 nan 8.280 nan 0.000 0.551 326 A N -0.292 122.709 122.820 0.302 0.000 2.055 326 A HA 0.171 4.491 4.320 -0.000 0.000 0.205 326 A C 0.364 177.950 177.584 0.002 0.000 1.235 326 A CA -0.023 52.092 52.037 0.131 0.000 0.822 326 A CB 0.156 19.206 19.000 0.084 0.000 0.903 326 A HN 0.106 nan 8.150 nan 0.000 0.473 327 Y N 0.000 120.389 120.300 0.148 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.172 58.100 0.121 0.000 1.940 327 Y CB 0.000 38.520 38.460 0.100 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758