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 2ogy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIIGERING MFGDIKRAIQ ERDPAPVQEW ARRQEEGGAR ALDLNVGPAV DATA SEQUENCE QDKVSAMEWL VEVTQEVSNL TLCLDSTNIK AIEAGLKKCK NRAMINSTNA DATA SEQUENCE EREKVEKLFP LAVEHGAALI GLTMNKTGIP KDSDTRLAFA MELVAAADEF DATA SEQUENCE GLPMEDLYID PLILPANVAQ DHAPEVLKTL QQIKMLADPA PKTVLGLSAV DATA SEQUENCE SQNCQNRPLI NRTFLAMAMA CGLDAAIADA CDEALIETAA TAEILLNQTV DATA SEQUENCE YCDSFVKMFK TR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.457 176.300 0.261 0.000 1.140 1 M CA 0.000 55.432 55.300 0.219 0.000 0.988 1 M CB 0.000 32.715 32.600 0.191 0.000 1.302 2 L N 6.518 127.847 121.223 0.176 0.000 2.255 2 L HA 0.683 5.023 4.340 0.000 0.000 0.289 2 L C -1.284 175.656 176.870 0.117 0.000 1.046 2 L CA -0.161 54.753 54.840 0.124 0.000 0.816 2 L CB 0.502 42.617 42.059 0.093 0.000 1.197 2 L HN 0.674 nan 8.230 nan 0.000 0.427 3 I N 6.936 127.588 120.570 0.137 0.000 2.337 3 I HA 0.205 4.375 4.170 0.000 0.000 0.291 3 I C 0.120 176.267 176.117 0.050 0.000 1.046 3 I CA -0.077 61.291 61.300 0.114 0.000 1.324 3 I CB 0.884 38.987 38.000 0.171 0.000 1.409 3 I HN 0.562 nan 8.210 nan 0.000 0.494 4 I N 5.908 126.491 120.570 0.022 0.000 2.287 4 I HA 0.218 4.388 4.170 0.000 0.000 0.290 4 I C 1.155 177.270 176.117 -0.004 0.000 1.069 4 I CA -0.519 60.774 61.300 -0.011 0.000 1.237 4 I CB 1.018 38.992 38.000 -0.043 0.000 1.418 4 I HN 0.613 nan 8.210 nan 0.000 0.481 5 G N 5.000 113.797 108.800 -0.004 0.000 2.150 5 G HA2 -0.078 3.882 3.960 0.000 0.000 0.250 5 G HA3 -0.078 3.882 3.960 0.000 0.000 0.250 5 G C 0.917 175.798 174.900 -0.031 0.000 1.179 5 G CA -0.180 44.913 45.100 -0.012 0.000 0.934 5 G HN 0.939 nan 8.290 nan 0.000 0.453 6 E N 2.088 122.264 120.200 -0.041 0.000 2.340 6 E HA -0.008 4.342 4.350 0.000 0.000 0.194 6 E C 2.168 178.736 176.600 -0.053 0.000 0.996 6 E CA -0.294 56.092 56.400 -0.022 0.000 0.869 6 E CB 0.050 29.761 29.700 0.019 0.000 0.835 6 E HN 0.371 nan 8.360 nan 0.000 0.493 7 R N 1.665 122.022 120.500 -0.238 0.000 2.117 7 R HA -0.007 4.333 4.340 0.000 0.000 0.243 7 R C 0.881 176.922 176.300 -0.431 0.000 1.143 7 R CA 1.020 56.765 56.100 -0.592 0.000 0.968 7 R CB -0.574 29.111 30.300 -1.024 0.000 0.863 7 R HN 0.282 nan 8.270 nan 0.000 0.444 8 I N 1.644 122.103 120.570 -0.186 0.000 2.382 8 I HA 0.021 4.191 4.170 0.000 0.000 0.297 8 I C -0.011 176.126 176.117 0.032 0.000 1.172 8 I CA -0.000 61.267 61.300 -0.054 0.000 1.825 8 I CB -0.653 37.348 38.000 0.001 0.000 1.509 8 I HN 0.132 nan 8.210 nan 0.000 0.842 9 N N 2.964 121.732 118.700 0.114 0.000 2.352 9 N HA 0.209 4.949 4.740 0.000 0.000 0.291 9 N C 0.890 176.500 175.510 0.165 0.000 1.040 9 N CA -0.349 52.790 53.050 0.149 0.000 0.864 9 N CB 2.299 40.895 38.487 0.183 0.000 1.440 9 N HN 0.384 nan 8.380 nan 0.000 0.483 10 G N 2.788 111.641 108.800 0.089 0.000 2.537 10 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 10 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 10 G C 1.415 176.329 174.900 0.023 0.000 1.111 10 G CA 1.125 46.266 45.100 0.070 0.000 0.748 10 G HN 0.759 nan 8.290 nan 0.000 0.564 11 M N -1.597 117.972 119.600 -0.052 0.000 2.394 11 M HA 0.322 4.802 4.480 0.000 0.000 0.264 11 M C 0.148 176.314 176.300 -0.222 0.000 1.073 11 M CA 0.547 55.738 55.300 -0.181 0.000 1.111 11 M CB -0.108 32.300 32.600 -0.321 0.000 1.401 11 M HN -0.083 nan 8.290 nan 0.000 0.448 12 F N 1.795 121.719 119.950 -0.042 0.000 2.427 12 F HA 0.457 4.984 4.527 0.000 0.000 0.352 12 F C 1.768 177.567 175.800 -0.001 0.000 1.100 12 F CA 0.088 58.064 58.000 -0.040 0.000 1.191 12 F CB 0.968 39.913 39.000 -0.092 0.000 1.128 12 F HN 0.116 nan 8.300 nan 0.000 0.533 13 G N 2.089 111.003 108.800 0.190 0.000 2.513 13 G HA2 -0.359 3.601 3.960 0.000 0.000 0.219 13 G HA3 -0.359 3.601 3.960 0.000 0.000 0.219 13 G C 1.348 176.333 174.900 0.142 0.000 1.160 13 G CA 1.240 46.417 45.100 0.129 0.000 0.767 13 G HN 0.737 nan 8.290 nan 0.000 0.571 14 D N 0.577 121.087 120.400 0.182 0.000 2.219 14 D HA -0.091 4.549 4.640 0.000 0.000 0.205 14 D C 2.205 178.621 176.300 0.193 0.000 0.970 14 D CA 0.505 54.615 54.000 0.184 0.000 0.851 14 D CB -0.302 40.641 40.800 0.239 0.000 0.943 14 D HN 0.321 nan 8.370 nan 0.000 0.488 15 I N 0.639 121.329 120.570 0.201 0.000 2.400 15 I HA -0.077 4.093 4.170 0.000 0.000 0.248 15 I C 2.392 178.604 176.117 0.158 0.000 1.109 15 I CA 0.592 62.010 61.300 0.196 0.000 1.425 15 I CB -0.888 37.221 38.000 0.182 0.000 1.094 15 I HN 0.097 nan 8.210 nan 0.000 0.425 16 K N 1.313 121.787 120.400 0.123 0.000 2.063 16 K HA -0.225 4.095 4.320 0.000 0.000 0.208 16 K C 2.386 179.016 176.600 0.050 0.000 1.048 16 K CA 1.502 57.833 56.287 0.072 0.000 0.928 16 K CB -0.027 32.503 32.500 0.050 0.000 0.713 16 K HN 0.103 nan 8.250 nan 0.000 0.442 17 R N 0.124 120.662 120.500 0.064 0.000 2.075 17 R HA -0.085 4.255 4.340 0.000 0.000 0.232 17 R C 2.175 178.496 176.300 0.036 0.000 1.126 17 R CA 1.269 57.393 56.100 0.040 0.000 0.963 17 R CB -0.354 29.978 30.300 0.054 0.000 0.858 17 R HN 0.271 nan 8.270 nan 0.000 0.435 18 A N 1.518 124.397 122.820 0.098 0.000 1.883 18 A HA -0.178 4.142 4.320 0.000 0.000 0.217 18 A C 2.198 179.796 177.584 0.023 0.000 1.186 18 A CA 1.677 53.804 52.037 0.151 0.000 0.624 18 A CB -0.616 18.553 19.000 0.282 0.000 0.822 18 A HN 0.385 nan 8.150 nan 0.000 0.444 19 I N -1.056 119.527 120.570 0.022 0.000 2.179 19 I HA -0.291 3.879 4.170 0.000 0.000 0.242 19 I C 2.811 178.717 176.117 -0.351 0.000 1.088 19 I CA 1.845 63.016 61.300 -0.215 0.000 1.357 19 I CB -0.337 37.668 38.000 0.008 0.000 1.051 19 I HN 0.397 nan 8.210 nan 0.000 0.409 20 Q N 1.077 120.774 119.800 -0.171 0.000 2.020 20 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 20 Q C 1.867 177.754 176.000 -0.188 0.000 0.982 20 Q CA 1.705 57.416 55.803 -0.154 0.000 0.838 20 Q CB -0.054 28.637 28.738 -0.077 0.000 0.899 20 Q HN 0.351 nan 8.270 nan 0.000 0.423 21 E N 0.065 120.172 120.200 -0.155 0.000 2.489 21 E HA 0.036 4.386 4.350 0.000 0.000 0.193 21 E C -0.192 176.293 176.600 -0.191 0.000 1.057 21 E CA 0.038 56.361 56.400 -0.129 0.000 0.866 21 E CB 0.311 29.979 29.700 -0.053 0.000 0.916 21 E HN 0.198 nan 8.360 nan 0.000 0.500 22 R N 1.718 121.973 120.500 -0.408 0.000 3.336 22 R HA -0.164 4.176 4.340 0.000 0.000 0.260 22 R C -0.503 175.809 176.300 0.021 0.000 1.032 22 R CA 0.576 56.295 56.100 -0.636 0.000 0.693 22 R CB -2.420 27.555 30.300 -0.542 0.000 1.134 22 R HN 0.187 nan 8.270 nan 0.000 0.433 23 D N 0.182 120.678 120.400 0.159 0.000 2.396 23 D HA 0.303 4.943 4.640 0.000 0.000 0.225 23 D C -1.450 175.116 176.300 0.442 0.000 1.121 23 D CA -2.471 51.683 54.000 0.258 0.000 0.853 23 D CB 1.237 42.121 40.800 0.140 0.000 1.043 23 D HN -0.016 nan 8.370 nan 0.000 0.500 24 P HA -0.045 nan 4.420 nan 0.000 0.219 24 P C 1.118 178.454 177.300 0.061 0.000 1.150 24 P CA 1.033 64.220 63.100 0.145 0.000 0.814 24 P CB 0.220 31.949 31.700 0.049 0.000 0.787 25 A N 0.635 123.498 122.820 0.071 0.000 1.881 25 A HA -0.195 4.125 4.320 0.000 0.000 0.219 25 A C 0.036 177.623 177.584 0.005 0.000 1.215 25 A CA 2.533 54.582 52.037 0.021 0.000 0.648 25 A CB -2.395 16.616 19.000 0.019 0.000 0.832 25 A HN 0.212 nan 8.150 nan 0.000 0.455 26 P HA -0.104 nan 4.420 nan 0.000 0.215 26 P C 1.666 179.037 177.300 0.118 0.000 1.157 26 P CA 1.493 64.629 63.100 0.059 0.000 0.868 26 P CB -0.152 31.637 31.700 0.149 0.000 0.788 27 V N -0.162 119.838 119.914 0.143 0.000 2.295 27 V HA -0.277 3.843 4.120 0.000 0.000 0.246 27 V C 2.465 178.589 176.094 0.051 0.000 1.049 27 V CA 1.865 64.238 62.300 0.122 0.000 1.024 27 V CB -1.334 30.490 31.823 0.002 0.000 0.648 27 V HN 0.183 nan 8.190 nan 0.000 0.447 28 Q N -0.504 119.282 119.800 -0.024 0.000 2.170 28 Q HA -0.260 4.080 4.340 0.000 0.000 0.203 28 Q C 2.267 178.240 176.000 -0.045 0.000 0.976 28 Q CA 1.647 57.421 55.803 -0.049 0.000 0.858 28 Q CB -0.140 28.556 28.738 -0.069 0.000 0.907 28 Q HN 0.629 nan 8.270 nan 0.000 0.433 29 E N 0.208 120.359 120.200 -0.081 0.000 2.107 29 E HA -0.157 4.193 4.350 0.000 0.000 0.191 29 E C 1.241 177.732 176.600 -0.182 0.000 0.982 29 E CA 1.148 57.441 56.400 -0.179 0.000 0.809 29 E CB -0.222 29.298 29.700 -0.299 0.000 0.756 29 E HN 0.394 nan 8.360 nan 0.000 0.459 30 W N 0.160 121.426 121.300 -0.056 0.000 2.467 30 W HA 0.059 4.719 4.660 0.000 0.000 0.275 30 W C 2.236 178.717 176.519 -0.064 0.000 1.239 30 W CA 0.681 57.985 57.345 -0.069 0.000 1.266 30 W CB -0.002 29.408 29.460 -0.084 0.000 1.112 30 W HN 0.174 nan 8.180 nan 0.000 0.576 31 A N 0.787 123.700 122.820 0.154 0.000 1.855 31 A HA -0.169 4.151 4.320 0.000 0.000 0.215 31 A C 1.923 179.533 177.584 0.043 0.000 1.191 31 A CA 1.493 53.572 52.037 0.071 0.000 0.613 31 A CB -0.690 18.317 19.000 0.013 0.000 0.829 31 A HN 0.237 nan 8.150 nan 0.000 0.442 32 R N -0.558 119.948 120.500 0.010 0.000 2.082 32 R HA -0.125 4.215 4.340 0.000 0.000 0.234 32 R C 2.499 178.801 176.300 0.003 0.000 1.136 32 R CA 1.764 57.857 56.100 -0.012 0.000 0.935 32 R CB -0.398 29.875 30.300 -0.045 0.000 0.842 32 R HN 0.475 nan 8.270 nan 0.000 0.430 33 R N 0.792 121.294 120.500 0.003 0.000 2.083 33 R HA -0.190 4.150 4.340 0.000 0.000 0.237 33 R C 2.457 178.811 176.300 0.091 0.000 1.137 33 R CA 1.793 57.909 56.100 0.028 0.000 0.951 33 R CB -0.294 30.002 30.300 -0.006 0.000 0.851 33 R HN 0.407 nan 8.270 nan 0.000 0.434 34 Q N 0.150 120.034 119.800 0.139 0.000 2.084 34 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 34 Q C 2.057 178.094 176.000 0.061 0.000 0.978 34 Q CA 1.340 57.208 55.803 0.109 0.000 0.844 34 Q CB -0.054 28.743 28.738 0.097 0.000 0.898 34 Q HN 0.440 nan 8.270 nan 0.000 0.426 35 E N 1.033 121.257 120.200 0.039 0.000 2.106 35 E HA -0.195 4.155 4.350 0.000 0.000 0.192 35 E C 1.613 178.221 176.600 0.013 0.000 0.984 35 E CA 0.772 57.181 56.400 0.014 0.000 0.806 35 E CB 0.189 29.888 29.700 -0.002 0.000 0.750 35 E HN 0.351 nan 8.360 nan 0.000 0.458 36 E N -0.506 119.704 120.200 0.017 0.000 2.153 36 E HA -0.148 4.202 4.350 0.000 0.000 0.194 36 E C 1.985 178.604 176.600 0.031 0.000 0.988 36 E CA 0.817 57.225 56.400 0.013 0.000 0.811 36 E CB -0.151 29.552 29.700 0.005 0.000 0.746 36 E HN 0.369 nan 8.360 nan 0.000 0.466 37 G N -0.094 108.736 108.800 0.050 0.000 2.443 37 G HA2 -0.047 3.913 3.960 0.000 0.000 0.219 37 G HA3 -0.047 3.913 3.960 0.000 0.000 0.219 37 G C 1.116 176.075 174.900 0.099 0.000 1.131 37 G CA 0.762 45.905 45.100 0.071 0.000 0.775 37 G HN 0.456 nan 8.290 nan 0.000 0.547 38 G N -1.815 107.032 108.800 0.079 0.000 2.370 38 G HA2 0.266 4.226 3.960 0.000 0.000 0.174 38 G HA3 0.266 4.226 3.960 0.000 0.000 0.174 38 G C 0.386 175.314 174.900 0.047 0.000 1.002 38 G CA 0.143 45.293 45.100 0.084 0.000 0.730 38 G HN 1.123 nan 8.290 nan 0.000 0.497 39 A N 0.411 123.261 122.820 0.051 0.000 2.462 39 A HA 0.673 4.993 4.320 0.000 0.000 0.243 39 A C 1.238 178.812 177.584 -0.017 0.000 1.076 39 A CA 0.336 52.392 52.037 0.032 0.000 0.773 39 A CB 0.319 19.337 19.000 0.031 0.000 1.010 39 A HN 0.204 nan 8.150 nan 0.000 0.493 40 R N 0.268 120.750 120.500 -0.030 0.000 2.508 40 R HA 0.430 4.770 4.340 0.000 0.000 0.300 40 R C -0.112 176.163 176.300 -0.041 0.000 0.970 40 R CA 0.842 56.911 56.100 -0.051 0.000 1.102 40 R CB 0.142 30.396 30.300 -0.077 0.000 1.246 40 R HN 0.847 nan 8.270 nan 0.000 0.539 41 A N 0.564 123.364 122.820 -0.034 0.000 2.587 41 A HA 0.738 5.058 4.320 0.000 0.000 0.293 41 A C -1.436 176.126 177.584 -0.036 0.000 1.087 41 A CA -0.584 51.426 52.037 -0.045 0.000 0.692 41 A CB 1.495 20.454 19.000 -0.068 0.000 1.291 41 A HN 0.109 nan 8.150 nan 0.000 0.407 42 L N 1.484 122.681 121.223 -0.042 0.000 2.372 42 L HA 0.385 4.725 4.340 0.000 0.000 0.274 42 L C -0.984 175.861 176.870 -0.042 0.000 0.988 42 L CA -0.674 54.145 54.840 -0.034 0.000 0.833 42 L CB 1.947 43.989 42.059 -0.027 0.000 1.236 42 L HN 0.856 nan 8.230 nan 0.000 0.410 43 D N 3.474 123.852 120.400 -0.037 0.000 2.351 43 D HA 0.422 5.062 4.640 0.000 0.000 0.251 43 D C -0.863 175.423 176.300 -0.024 0.000 1.137 43 D CA 0.150 54.128 54.000 -0.036 0.000 0.879 43 D CB 0.914 41.697 40.800 -0.029 0.000 1.181 43 D HN 0.318 nan 8.370 nan 0.000 0.448 44 L N 4.336 125.545 121.223 -0.023 0.000 2.353 44 L HA 0.375 4.715 4.340 0.000 0.000 0.270 44 L C -0.348 176.524 176.870 0.003 0.000 1.003 44 L CA -0.768 54.068 54.840 -0.007 0.000 0.862 44 L CB 1.084 43.133 42.059 -0.016 0.000 1.221 44 L HN 0.384 nan 8.230 nan 0.000 0.430 45 N N 2.004 120.716 118.700 0.020 0.000 2.399 45 N HA 0.190 4.930 4.740 0.000 0.000 0.280 45 N C 0.636 176.172 175.510 0.042 0.000 1.008 45 N CA -0.369 52.693 53.050 0.020 0.000 0.894 45 N CB 2.609 41.102 38.487 0.010 0.000 1.273 45 N HN 0.387 nan 8.380 nan 0.000 0.486 46 V N 1.409 121.348 119.914 0.042 0.000 2.809 46 V HA 0.301 4.421 4.120 0.000 0.000 0.256 46 V C 1.070 177.187 176.094 0.038 0.000 1.080 46 V CA 1.042 63.378 62.300 0.059 0.000 1.102 46 V CB -1.439 30.416 31.823 0.055 0.000 0.705 46 V HN 0.841 nan 8.190 nan 0.000 0.475 47 G N 0.748 109.557 108.800 0.015 0.000 2.707 47 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 47 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 47 G C -1.436 173.457 174.900 -0.012 0.000 1.315 47 G CA -0.106 44.991 45.100 -0.004 0.000 0.832 47 G HN 0.374 nan 8.290 nan 0.000 0.573 48 P HA 0.197 nan 4.420 nan 0.000 0.245 48 P C 1.635 178.923 177.300 -0.020 0.000 1.203 48 P CA 1.493 64.579 63.100 -0.023 0.000 0.792 48 P CB 0.357 32.038 31.700 -0.031 0.000 0.997 49 A N 0.597 123.406 122.820 -0.019 0.000 1.897 49 A HA 0.003 4.323 4.320 0.000 0.000 0.215 49 A C 1.339 178.912 177.584 -0.019 0.000 1.181 49 A CA 0.512 52.538 52.037 -0.018 0.000 0.620 49 A CB -1.223 17.768 19.000 -0.016 0.000 0.821 49 A HN 0.150 nan 8.150 nan 0.000 0.443 50 V N 1.084 120.988 119.914 -0.017 0.000 2.673 50 V HA -0.050 4.070 4.120 0.000 0.000 0.303 50 V C 1.575 177.654 176.094 -0.024 0.000 1.046 50 V CA 0.401 62.686 62.300 -0.025 0.000 1.126 50 V CB 1.049 32.858 31.823 -0.024 0.000 0.934 50 V HN 0.725 nan 8.190 nan 0.000 0.487 51 Q N 3.732 123.513 119.800 -0.031 0.000 1.941 51 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 51 Q C 0.728 176.714 176.000 -0.022 0.000 0.982 51 Q CA 1.853 57.641 55.803 -0.026 0.000 0.839 51 Q CB -0.244 28.476 28.738 -0.030 0.000 0.904 51 Q HN 0.906 nan 8.270 nan 0.000 0.427 52 D N 0.836 121.220 120.400 -0.027 0.000 2.441 52 D HA 0.096 4.736 4.640 0.000 0.000 0.221 52 D C 0.320 176.614 176.300 -0.010 0.000 1.156 52 D CA 0.072 54.061 54.000 -0.018 0.000 0.896 52 D CB 0.573 41.360 40.800 -0.022 0.000 1.028 52 D HN 0.132 nan 8.370 nan 0.000 0.509 53 K N 1.787 122.186 120.400 -0.003 0.000 2.217 53 K HA -0.023 4.297 4.320 0.000 0.000 0.202 53 K C 1.762 178.372 176.600 0.016 0.000 1.051 53 K CA 0.448 56.739 56.287 0.007 0.000 0.952 53 K CB 0.402 32.903 32.500 0.002 0.000 0.736 53 K HN 0.247 nan 8.250 nan 0.000 0.453 54 V N 0.780 120.702 119.914 0.012 0.000 2.270 54 V HA -0.240 3.880 4.120 0.000 0.000 0.245 54 V C 2.372 178.485 176.094 0.032 0.000 1.043 54 V CA 2.032 64.342 62.300 0.016 0.000 1.014 54 V CB -0.365 31.465 31.823 0.011 0.000 0.645 54 V HN 0.339 nan 8.190 nan 0.000 0.447 55 S N -0.279 115.439 115.700 0.030 0.000 2.399 55 S HA -0.169 4.301 4.470 0.000 0.000 0.231 55 S C 2.085 176.738 174.600 0.088 0.000 1.022 55 S CA 1.577 59.805 58.200 0.046 0.000 0.983 55 S CB -0.308 62.902 63.200 0.017 0.000 0.803 55 S HN 0.599 nan 8.310 nan 0.000 0.480 56 A N 1.168 124.031 122.820 0.071 0.000 1.898 56 A HA -0.032 4.288 4.320 0.000 0.000 0.216 56 A C 2.157 179.860 177.584 0.198 0.000 1.181 56 A CA 1.893 54.005 52.037 0.125 0.000 0.620 56 A CB -0.756 18.284 19.000 0.066 0.000 0.819 56 A HN 0.608 nan 8.150 nan 0.000 0.442 57 M N 0.323 119.992 119.600 0.114 0.000 2.086 57 M HA -0.151 4.330 4.480 0.000 0.000 0.261 57 M C 1.740 178.091 176.300 0.086 0.000 1.067 57 M CA 2.111 57.462 55.300 0.084 0.000 1.116 57 M CB -0.695 31.926 32.600 0.034 0.000 1.348 57 M HN 0.539 nan 8.290 nan 0.000 0.407 58 E N -1.453 118.801 120.200 0.091 0.000 2.085 58 E HA -0.277 4.073 4.350 0.000 0.000 0.194 58 E C 1.747 178.416 176.600 0.115 0.000 0.994 58 E CA 1.737 58.184 56.400 0.079 0.000 0.801 58 E CB -0.553 29.196 29.700 0.082 0.000 0.743 58 E HN 0.751 nan 8.360 nan 0.000 0.453 59 W N 1.434 122.731 121.300 -0.006 0.000 2.354 59 W HA -0.151 4.509 4.660 0.000 0.000 0.315 59 W C 1.831 178.351 176.519 0.001 0.000 1.206 59 W CA 1.283 58.628 57.345 -0.001 0.000 1.290 59 W CB -0.392 29.069 29.460 0.002 0.000 1.152 59 W HN -0.040 nan 8.180 nan 0.000 0.489 60 L N -0.166 121.111 121.223 0.089 0.000 2.081 60 L HA -0.286 4.054 4.340 0.000 0.000 0.212 60 L C 2.222 178.982 176.870 -0.183 0.000 1.080 60 L CA 1.450 56.221 54.840 -0.115 0.000 0.754 60 L CB -1.191 40.905 42.059 0.061 0.000 0.893 60 L HN -0.080 nan 8.230 nan 0.000 0.433 61 V N -0.329 119.524 119.914 -0.101 0.000 2.270 61 V HA -0.262 3.858 4.120 0.000 0.000 0.245 61 V C 2.348 178.358 176.094 -0.139 0.000 1.043 61 V CA 1.803 64.044 62.300 -0.099 0.000 1.014 61 V CB -0.439 31.349 31.823 -0.058 0.000 0.645 61 V HN 0.448 nan 8.190 nan 0.000 0.447 62 E N 0.319 120.428 120.200 -0.151 0.000 2.058 62 E HA -0.207 4.143 4.350 0.000 0.000 0.194 62 E C 2.229 178.688 176.600 -0.234 0.000 0.997 62 E CA 1.905 58.210 56.400 -0.157 0.000 0.801 62 E CB -0.333 29.298 29.700 -0.114 0.000 0.746 62 E HN 0.641 nan 8.360 nan 0.000 0.450 63 V N -0.924 118.737 119.914 -0.421 0.000 2.626 63 V HA -0.159 3.961 4.120 0.000 0.000 0.252 63 V C 2.015 177.939 176.094 -0.283 0.000 1.067 63 V CA 1.944 63.980 62.300 -0.439 0.000 1.081 63 V CB -0.707 30.626 31.823 -0.816 0.000 0.686 63 V HN 0.106 nan 8.190 nan 0.000 0.468 64 T N 1.944 116.351 114.554 -0.246 0.000 2.809 64 T HA -0.145 4.205 4.350 0.000 0.000 0.260 64 T C 1.877 176.512 174.700 -0.107 0.000 1.039 64 T CA 1.854 63.864 62.100 -0.151 0.000 1.141 64 T CB -0.370 68.426 68.868 -0.120 0.000 0.869 64 T HN 0.856 nan 8.240 nan 0.000 0.437 65 Q N 0.865 120.603 119.800 -0.102 0.000 2.500 65 Q HA 0.007 4.347 4.340 0.000 0.000 0.213 65 Q C 1.722 177.681 176.000 -0.069 0.000 0.974 65 Q CA 0.777 56.535 55.803 -0.074 0.000 0.918 65 Q CB -0.117 28.582 28.738 -0.064 0.000 0.980 65 Q HN 0.302 nan 8.270 nan 0.000 0.505 66 E N 1.154 121.303 120.200 -0.086 0.000 2.152 66 E HA -0.083 4.267 4.350 0.000 0.000 0.192 66 E C 1.758 178.322 176.600 -0.060 0.000 0.983 66 E CA 1.535 57.892 56.400 -0.072 0.000 0.818 66 E CB 0.577 30.224 29.700 -0.087 0.000 0.758 66 E HN 0.470 nan 8.360 nan 0.000 0.467 67 V N -2.869 117.006 119.914 -0.065 0.000 3.346 67 V HA 0.394 4.514 4.120 0.000 0.000 0.309 67 V C 0.262 176.329 176.094 -0.045 0.000 1.457 67 V CA -0.234 62.035 62.300 -0.053 0.000 1.069 67 V CB 0.818 32.607 31.823 -0.056 0.000 0.944 67 V HN -0.009 nan 8.190 nan 0.000 0.449 68 S N 0.431 116.103 115.700 -0.047 0.000 2.533 68 S HA 0.529 4.999 4.470 0.000 0.000 0.271 68 S C -0.345 174.232 174.600 -0.039 0.000 1.143 68 S CA -0.483 57.693 58.200 -0.040 0.000 0.891 68 S CB 1.866 65.043 63.200 -0.037 0.000 1.105 68 S HN 0.297 nan 8.310 nan 0.000 0.468 69 N N 2.512 121.192 118.700 -0.034 0.000 2.205 69 N HA 0.254 4.994 4.740 0.000 0.000 0.201 69 N C 0.049 175.539 175.510 -0.033 0.000 1.128 69 N CA 0.006 53.037 53.050 -0.032 0.000 0.867 69 N CB 0.095 38.565 38.487 -0.028 0.000 0.996 69 N HN 0.559 nan 8.380 nan 0.000 0.503 70 L N 1.385 122.587 121.223 -0.034 0.000 2.483 70 L HA 0.048 4.388 4.340 0.000 0.000 0.275 70 L C 0.700 177.546 176.870 -0.039 0.000 1.220 70 L CA 0.314 55.133 54.840 -0.036 0.000 0.833 70 L CB 0.076 42.115 42.059 -0.034 0.000 1.102 70 L HN -0.053 nan 8.230 nan 0.000 0.490 71 T N 3.016 117.545 114.554 -0.041 0.000 2.928 71 T HA 0.198 4.548 4.350 0.000 0.000 0.305 71 T C -0.055 174.612 174.700 -0.055 0.000 1.035 71 T CA -0.412 61.660 62.100 -0.046 0.000 1.145 71 T CB 0.356 69.193 68.868 -0.051 0.000 0.963 71 T HN 0.106 nan 8.240 nan 0.000 0.545 72 L N 3.015 124.203 121.223 -0.058 0.000 2.264 72 L HA 0.321 4.661 4.340 0.000 0.000 0.289 72 L C 0.242 177.067 176.870 -0.074 0.000 1.044 72 L CA -0.355 54.448 54.840 -0.062 0.000 0.807 72 L CB 0.958 42.982 42.059 -0.060 0.000 1.192 72 L HN 0.799 nan 8.230 nan 0.000 0.425 73 C N 6.131 125.385 119.300 -0.076 0.000 2.168 73 C HA 0.436 4.896 4.460 0.000 0.000 0.333 73 C C 0.064 175.011 174.990 -0.072 0.000 1.106 73 C CA -0.893 58.072 59.018 -0.089 0.000 1.574 73 C CB -1.220 26.461 27.740 -0.098 0.000 2.055 73 C HN 0.512 nan 8.230 nan 0.000 0.473 74 L N 5.810 126.988 121.223 -0.074 0.000 2.515 74 L HA 0.256 4.596 4.340 0.000 0.000 0.281 74 L C 0.461 177.297 176.870 -0.057 0.000 1.131 74 L CA 0.840 55.643 54.840 -0.062 0.000 0.905 74 L CB -0.230 41.786 42.059 -0.072 0.000 1.246 74 L HN 0.621 nan 8.230 nan 0.000 0.463 75 D N 2.365 122.739 120.400 -0.043 0.000 2.428 75 D HA 0.435 5.075 4.640 0.000 0.000 0.221 75 D C -0.604 175.679 176.300 -0.029 0.000 1.123 75 D CA 0.126 54.104 54.000 -0.038 0.000 0.869 75 D CB 0.782 41.563 40.800 -0.032 0.000 1.032 75 D HN 0.365 nan 8.370 nan 0.000 0.506 76 S N 1.597 117.277 115.700 -0.034 0.000 2.543 76 S HA 0.271 4.741 4.470 0.000 0.000 0.274 76 S C 0.705 175.286 174.600 -0.031 0.000 1.149 76 S CA -0.280 57.904 58.200 -0.027 0.000 0.866 76 S CB 0.875 64.063 63.200 -0.021 0.000 1.111 76 S HN 0.342 nan 8.310 nan 0.000 0.457 77 T N 0.227 114.765 114.554 -0.028 0.000 3.100 77 T HA 0.178 4.528 4.350 0.000 0.000 0.253 77 T C 0.540 175.226 174.700 -0.023 0.000 1.118 77 T CA 0.145 62.228 62.100 -0.028 0.000 1.058 77 T CB -0.379 68.472 68.868 -0.028 0.000 0.953 77 T HN 0.434 nan 8.240 nan 0.000 0.515 78 N N 1.453 120.140 118.700 -0.020 0.000 2.437 78 N HA 0.244 4.984 4.740 0.000 0.000 0.243 78 N C 0.856 176.356 175.510 -0.018 0.000 1.041 78 N CA -0.369 52.671 53.050 -0.016 0.000 0.940 78 N CB 0.421 38.901 38.487 -0.011 0.000 1.133 78 N HN 0.297 nan 8.380 nan 0.000 0.506 79 I N 2.958 123.518 120.570 -0.016 0.000 2.361 79 I HA -0.264 3.906 4.170 0.000 0.000 0.251 79 I C 1.970 178.079 176.117 -0.013 0.000 1.133 79 I CA 0.995 62.284 61.300 -0.018 0.000 1.413 79 I CB 0.066 38.059 38.000 -0.013 0.000 1.073 79 I HN 0.466 nan 8.210 nan 0.000 0.424 80 K N 0.905 121.300 120.400 -0.007 0.000 2.097 80 K HA -0.082 4.238 4.320 0.000 0.000 0.205 80 K C 2.279 178.875 176.600 -0.006 0.000 1.050 80 K CA 1.358 57.644 56.287 -0.002 0.000 0.938 80 K CB -0.174 32.327 32.500 0.002 0.000 0.718 80 K HN 0.295 nan 8.250 nan 0.000 0.442 81 A N 1.536 124.350 122.820 -0.008 0.000 1.930 81 A HA -0.112 4.208 4.320 0.000 0.000 0.217 81 A C 2.035 179.606 177.584 -0.022 0.000 1.175 81 A CA 0.990 53.022 52.037 -0.008 0.000 0.627 81 A CB -0.342 18.656 19.000 -0.003 0.000 0.815 81 A HN 0.073 nan 8.150 nan 0.000 0.443 82 I N -0.071 120.479 120.570 -0.033 0.000 2.142 82 I HA -0.225 3.945 4.170 0.000 0.000 0.240 82 I C 2.470 178.539 176.117 -0.080 0.000 1.078 82 I CA 1.925 63.191 61.300 -0.056 0.000 1.343 82 I CB -1.426 36.539 38.000 -0.058 0.000 1.046 82 I HN 0.580 nan 8.210 nan 0.000 0.405 83 E N 1.195 121.360 120.200 -0.057 0.000 2.085 83 E HA -0.232 4.118 4.350 0.000 0.000 0.194 83 E C 2.272 178.836 176.600 -0.061 0.000 0.994 83 E CA 1.658 58.024 56.400 -0.057 0.000 0.801 83 E CB 0.030 29.731 29.700 0.002 0.000 0.743 83 E HN 0.436 nan 8.360 nan 0.000 0.453 84 A N 0.633 123.434 122.820 -0.031 0.000 1.933 84 A HA -0.089 4.231 4.320 0.000 0.000 0.218 84 A C 2.408 179.971 177.584 -0.034 0.000 1.175 84 A CA 1.709 53.736 52.037 -0.016 0.000 0.628 84 A CB -1.158 17.843 19.000 0.002 0.000 0.814 84 A HN 0.466 nan 8.150 nan 0.000 0.444 85 G N -0.103 108.666 108.800 -0.051 0.000 2.421 85 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 85 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 85 G C 1.550 176.387 174.900 -0.104 0.000 1.171 85 G CA 1.008 46.072 45.100 -0.060 0.000 0.775 85 G HN 0.432 nan 8.290 nan 0.000 0.543 86 L N 0.041 121.151 121.223 -0.188 0.000 2.042 86 L HA -0.083 4.257 4.340 0.000 0.000 0.210 86 L C 2.834 179.567 176.870 -0.228 0.000 1.076 86 L CA 1.329 55.969 54.840 -0.334 0.000 0.749 86 L CB -0.314 41.287 42.059 -0.764 0.000 0.893 86 L HN 0.177 nan 8.230 nan 0.000 0.432 87 K N -0.297 120.029 120.400 -0.123 0.000 2.442 87 K HA -0.105 4.215 4.320 0.000 0.000 0.198 87 K C 1.752 178.358 176.600 0.010 0.000 1.042 87 K CA 0.632 56.930 56.287 0.017 0.000 0.958 87 K CB 0.121 32.649 32.500 0.047 0.000 0.766 87 K HN 0.184 nan 8.250 nan 0.000 0.474 88 K N -0.063 120.325 120.400 -0.019 0.000 2.348 88 K HA 0.083 4.403 4.320 0.000 0.000 0.194 88 K C 0.567 177.154 176.600 -0.021 0.000 1.052 88 K CA 0.042 56.322 56.287 -0.012 0.000 1.004 88 K CB -0.004 32.488 32.500 -0.013 0.000 0.873 88 K HN 0.023 nan 8.250 nan 0.000 0.523 89 C N 2.577 121.855 119.300 -0.036 0.000 2.596 89 C HA 0.051 4.511 4.460 0.000 0.000 0.414 89 C C 1.744 176.726 174.990 -0.014 0.000 1.396 89 C CA 0.360 59.357 59.018 -0.036 0.000 1.698 89 C CB -0.237 27.471 27.740 -0.053 0.000 2.572 89 C HN 0.388 nan 8.230 nan 0.000 0.604 90 K N 2.060 122.450 120.400 -0.018 0.000 2.354 90 K HA 0.112 4.432 4.320 0.000 0.000 0.194 90 K C 0.503 177.099 176.600 -0.007 0.000 1.045 90 K CA 0.445 56.726 56.287 -0.009 0.000 1.026 90 K CB 0.161 32.651 32.500 -0.016 0.000 0.866 90 K HN 0.667 nan 8.250 nan 0.000 0.530 91 N N 0.800 119.492 118.700 -0.015 0.000 2.531 91 N HA 0.142 4.882 4.740 0.000 0.000 0.290 91 N C -0.715 174.789 175.510 -0.010 0.000 1.257 91 N CA -0.661 52.382 53.050 -0.013 0.000 0.863 91 N CB 1.198 39.672 38.487 -0.021 0.000 1.320 91 N HN -0.055 nan 8.380 nan 0.000 0.538 92 R N 0.422 120.919 120.500 -0.006 0.000 2.583 92 R HA 0.244 4.584 4.340 0.000 0.000 0.274 92 R C -0.624 175.664 176.300 -0.021 0.000 0.998 92 R CA 0.171 56.270 56.100 -0.003 0.000 1.081 92 R CB 0.111 30.412 30.300 0.002 0.000 0.940 92 R HN 0.638 nan 8.270 nan 0.000 0.413 93 A N 4.692 127.498 122.820 -0.023 0.000 2.387 93 A HA 0.671 4.991 4.320 0.000 0.000 0.303 93 A C -0.848 176.699 177.584 -0.061 0.000 1.145 93 A CA -0.898 51.109 52.037 -0.051 0.000 0.801 93 A CB 1.694 20.653 19.000 -0.068 0.000 1.342 93 A HN 0.721 nan 8.150 nan 0.000 0.440 94 M N 1.067 120.614 119.600 -0.089 0.000 2.326 94 M HA 0.436 4.916 4.480 0.000 0.000 0.306 94 M C -1.355 174.879 176.300 -0.110 0.000 1.054 94 M CA -0.032 55.198 55.300 -0.116 0.000 0.922 94 M CB 1.886 34.381 32.600 -0.176 0.000 1.632 94 M HN 0.541 nan 8.290 nan 0.000 0.436 95 I N 3.004 123.509 120.570 -0.108 0.000 2.304 95 I HA 0.244 4.414 4.170 0.000 0.000 0.291 95 I C -0.233 175.821 176.117 -0.105 0.000 1.018 95 I CA -0.381 60.855 61.300 -0.106 0.000 1.260 95 I CB 0.839 38.770 38.000 -0.114 0.000 1.390 95 I HN 0.583 nan 8.210 nan 0.000 0.475 96 N N 5.723 124.370 118.700 -0.089 0.000 2.626 96 N HA 0.441 5.181 4.740 0.000 0.000 0.249 96 N C -0.934 174.539 175.510 -0.062 0.000 1.021 96 N CA -0.221 52.783 53.050 -0.076 0.000 0.886 96 N CB 0.971 39.414 38.487 -0.073 0.000 1.149 96 N HN 0.729 nan 8.380 nan 0.000 0.517 97 S N 0.809 116.472 115.700 -0.061 0.000 2.755 97 S HA 0.590 5.060 4.470 0.000 0.000 0.286 97 S C -0.918 173.640 174.600 -0.069 0.000 1.207 97 S CA -0.741 57.416 58.200 -0.071 0.000 0.892 97 S CB 1.588 64.756 63.200 -0.054 0.000 1.240 97 S HN 0.272 nan 8.310 nan 0.000 0.525 98 T N 0.625 115.137 114.554 -0.070 0.000 2.916 98 T HA 0.738 5.088 4.350 0.000 0.000 0.292 98 T C -1.186 173.506 174.700 -0.012 0.000 1.064 98 T CA -0.487 61.587 62.100 -0.043 0.000 1.011 98 T CB 1.077 69.912 68.868 -0.056 0.000 1.152 98 T HN 0.951 nan 8.240 nan 0.000 0.510 99 N N 1.093 119.793 118.700 0.000 0.000 3.100 99 N HA 0.610 5.350 4.740 0.000 0.000 0.344 99 N C 0.744 176.265 175.510 0.019 0.000 1.413 99 N CA -0.246 52.789 53.050 -0.024 0.000 0.752 99 N CB 0.188 38.622 38.487 -0.088 0.000 1.519 99 N HN 0.551 nan 8.380 nan 0.000 0.620 100 A N -1.410 121.381 122.820 -0.049 0.000 2.238 100 A HA 0.047 4.367 4.320 0.000 0.000 0.208 100 A C 0.116 177.735 177.584 0.059 0.000 1.177 100 A CA 0.096 52.162 52.037 0.048 0.000 0.804 100 A CB -0.965 18.099 19.000 0.106 0.000 0.823 100 A HN 0.663 nan 8.150 nan 0.000 0.482 101 E N 0.064 120.269 120.200 0.009 0.000 2.417 101 E HA 0.041 4.391 4.350 0.000 0.000 0.261 101 E C 1.009 177.638 176.600 0.047 0.000 1.000 101 E CA -0.366 56.050 56.400 0.026 0.000 0.919 101 E CB 0.641 30.343 29.700 0.003 0.000 0.955 101 E HN 0.340 nan 8.360 nan 0.000 0.455 102 R N 3.838 124.372 120.500 0.056 0.000 2.091 102 R HA -0.221 4.119 4.340 0.000 0.000 0.238 102 R C 1.219 177.547 176.300 0.047 0.000 1.136 102 R CA 2.012 58.147 56.100 0.057 0.000 0.959 102 R CB -0.067 30.270 30.300 0.061 0.000 0.856 102 R HN 0.624 nan 8.270 nan 0.000 0.437 103 E N -0.055 120.168 120.200 0.039 0.000 2.130 103 E HA -0.227 4.123 4.350 0.000 0.000 0.196 103 E C 1.903 178.516 176.600 0.023 0.000 0.998 103 E CA 1.709 58.128 56.400 0.031 0.000 0.806 103 E CB -0.060 29.655 29.700 0.024 0.000 0.738 103 E HN 0.384 nan 8.360 nan 0.000 0.459 104 K N 0.226 120.639 120.400 0.022 0.000 2.167 104 K HA -0.025 4.295 4.320 0.000 0.000 0.203 104 K C 2.179 178.799 176.600 0.033 0.000 1.052 104 K CA 0.518 56.816 56.287 0.018 0.000 0.956 104 K CB 0.133 32.640 32.500 0.012 0.000 0.735 104 K HN -0.050 nan 8.250 nan 0.000 0.451 105 V N 2.993 122.941 119.914 0.057 0.000 2.255 105 V HA -0.267 3.853 4.120 0.000 0.000 0.247 105 V C 2.094 178.115 176.094 -0.122 0.000 1.051 105 V CA 2.165 64.521 62.300 0.094 0.000 1.018 105 V CB -0.592 31.233 31.823 0.003 0.000 0.641 105 V HN 0.468 nan 8.190 nan 0.000 0.445 106 E N -0.123 119.996 120.200 -0.135 0.000 2.516 106 E HA -0.167 4.183 4.350 0.000 0.000 0.199 106 E C 1.747 178.286 176.600 -0.101 0.000 1.069 106 E CA 0.766 57.056 56.400 -0.183 0.000 0.876 106 E CB -0.108 29.651 29.700 0.099 0.000 0.843 106 E HN 0.579 nan 8.360 nan 0.000 0.530 107 K N 0.303 120.667 120.400 -0.061 0.000 2.286 107 K HA 0.182 4.502 4.320 0.000 0.000 0.203 107 K C 2.041 178.621 176.600 -0.034 0.000 1.078 107 K CA 0.096 56.370 56.287 -0.022 0.000 0.957 107 K CB 0.246 32.744 32.500 -0.003 0.000 1.018 107 K HN 0.061 nan 8.250 nan 0.000 0.484 108 L N 0.046 121.242 121.223 -0.044 0.000 2.131 108 L HA -0.018 4.322 4.340 0.000 0.000 0.206 108 L C 2.083 178.871 176.870 -0.138 0.000 1.087 108 L CA 0.952 55.742 54.840 -0.083 0.000 0.767 108 L CB -0.267 41.727 42.059 -0.107 0.000 0.917 108 L HN 0.040 nan 8.230 nan 0.000 0.441 109 F N 0.508 120.302 119.950 -0.260 0.000 2.075 109 F HA -0.097 4.430 4.527 0.000 0.000 0.297 109 F C -0.165 175.543 175.800 -0.153 0.000 1.113 109 F CA 1.651 59.495 58.000 -0.261 0.000 1.218 109 F CB -1.754 36.922 39.000 -0.540 0.000 0.984 109 F HN 0.055 nan 8.300 nan 0.000 0.472 110 P HA -0.163 nan 4.420 nan 0.000 0.217 110 P C 1.846 179.196 177.300 0.082 0.000 1.150 110 P CA 1.052 64.221 63.100 0.114 0.000 0.832 110 P CB -0.012 31.767 31.700 0.130 0.000 0.787 111 L N -0.285 120.969 121.223 0.050 0.000 2.046 111 L HA -0.083 4.257 4.340 0.000 0.000 0.208 111 L C 2.195 179.137 176.870 0.119 0.000 1.077 111 L CA 1.950 56.846 54.840 0.094 0.000 0.747 111 L CB -1.507 40.587 42.059 0.057 0.000 0.896 111 L HN -0.123 nan 8.230 nan 0.000 0.432 112 A N -1.277 121.562 122.820 0.031 0.000 1.902 112 A HA -0.129 4.191 4.320 0.000 0.000 0.217 112 A C 2.249 179.874 177.584 0.068 0.000 1.181 112 A CA 1.921 53.969 52.037 0.018 0.000 0.623 112 A CB -1.041 17.902 19.000 -0.095 0.000 0.818 112 A HN 0.285 nan 8.150 nan 0.000 0.443 113 V N 0.059 120.021 119.914 0.080 0.000 2.358 113 V HA -0.259 3.861 4.120 0.000 0.000 0.246 113 V C 2.502 178.627 176.094 0.052 0.000 1.047 113 V CA 2.213 64.566 62.300 0.088 0.000 1.035 113 V CB -0.726 31.176 31.823 0.131 0.000 0.658 113 V HN 0.758 nan 8.190 nan 0.000 0.452 114 E N -0.579 119.638 120.200 0.028 0.000 2.118 114 E HA -0.255 4.095 4.350 0.000 0.000 0.195 114 E C 1.871 178.351 176.600 -0.201 0.000 0.992 114 E CA 1.414 57.761 56.400 -0.088 0.000 0.804 114 E CB -0.047 29.577 29.700 -0.126 0.000 0.741 114 E HN 0.708 nan 8.360 nan 0.000 0.458 115 H N -1.545 117.534 119.070 0.015 0.000 2.586 115 H HA 0.157 4.713 4.556 0.000 0.000 0.273 115 H C 0.922 176.255 175.328 0.008 0.000 0.997 115 H CA 0.626 56.678 56.048 0.007 0.000 1.177 115 H CB 1.006 30.766 29.762 -0.003 0.000 1.471 115 H HN 0.346 nan 8.280 nan 0.000 0.538 116 G N 1.556 110.412 108.800 0.093 0.000 2.305 116 G HA2 -0.242 3.718 3.960 0.000 0.000 0.287 116 G HA3 -0.242 3.718 3.960 0.000 0.000 0.287 116 G C 0.334 175.275 174.900 0.069 0.000 1.036 116 G CA 0.486 45.627 45.100 0.069 0.000 0.887 116 G HN 0.649 nan 8.290 nan 0.000 0.505 117 A N -0.742 122.121 122.820 0.072 0.000 2.281 117 A HA 1.013 5.333 4.320 0.000 0.000 0.329 117 A C 0.710 178.310 177.584 0.028 0.000 1.122 117 A CA 0.441 52.500 52.037 0.037 0.000 0.850 117 A CB 1.171 20.180 19.000 0.014 0.000 1.207 117 A HN 2.029 nan 8.150 nan 0.000 0.495 118 A N -0.334 122.497 122.820 0.019 0.000 2.304 118 A HA 0.606 4.926 4.320 0.000 0.000 0.271 118 A C -0.636 176.943 177.584 -0.009 0.000 1.091 118 A CA -0.189 51.885 52.037 0.063 0.000 0.812 118 A CB 0.361 19.405 19.000 0.073 0.000 1.056 118 A HN 1.571 nan 8.150 nan 0.000 0.489 119 L N 1.643 122.876 121.223 0.017 0.000 2.406 119 L HA 0.582 4.922 4.340 0.000 0.000 0.272 119 L C -0.982 175.870 176.870 -0.030 0.000 0.980 119 L CA -0.180 54.597 54.840 -0.105 0.000 0.831 119 L CB 1.347 43.216 42.059 -0.318 0.000 1.253 119 L HN 0.607 nan 8.230 nan 0.000 0.406 120 I N 4.352 124.888 120.570 -0.057 0.000 2.342 120 I HA 0.525 4.695 4.170 0.000 0.000 0.291 120 I C 0.625 176.727 176.117 -0.026 0.000 1.010 120 I CA -0.288 61.014 61.300 0.004 0.000 1.308 120 I CB 1.469 39.451 38.000 -0.029 0.000 1.400 120 I HN 0.811 nan 8.210 nan 0.000 0.488 121 G N 7.357 116.174 108.800 0.029 0.000 2.487 121 G HA2 0.627 4.587 3.960 0.000 0.000 0.314 121 G HA3 0.627 4.587 3.960 0.000 0.000 0.314 121 G C -0.701 174.232 174.900 0.055 0.000 1.267 121 G CA -0.582 44.542 45.100 0.041 0.000 0.937 121 G HN 0.437 nan 8.290 nan 0.000 0.481 122 L N 1.869 123.105 121.223 0.021 0.000 2.326 122 L HA 0.346 4.686 4.340 0.000 0.000 0.278 122 L C 1.074 177.938 176.870 -0.010 0.000 1.092 122 L CA -0.797 54.045 54.840 0.003 0.000 0.810 122 L CB 1.356 43.394 42.059 -0.035 0.000 1.153 122 L HN 0.620 nan 8.230 nan 0.000 0.439 123 T N 1.809 116.377 114.554 0.023 0.000 4.104 123 T HA 0.490 4.841 4.350 0.000 0.000 0.285 123 T C -0.171 174.429 174.700 -0.167 0.000 1.346 123 T CA -0.564 61.575 62.100 0.066 0.000 1.158 123 T CB -0.570 68.412 68.868 0.190 0.000 1.290 123 T HN 0.673 nan 8.240 nan 0.000 0.975 124 M N 0.275 119.514 119.600 -0.601 0.000 2.956 124 M HA 0.608 5.088 4.480 0.000 0.000 0.272 124 M C -2.056 173.689 176.300 -0.925 0.000 1.132 124 M CA -1.057 53.675 55.300 -0.946 0.000 0.805 124 M CB 1.485 33.873 32.600 -0.354 0.000 1.639 124 M HN 0.272 nan 8.290 nan 0.000 0.520 125 N N 0.079 118.353 118.700 -0.710 0.000 3.479 125 N HA 0.418 5.158 4.740 0.000 0.000 0.336 125 N C -0.251 175.172 175.510 -0.144 0.000 1.623 125 N CA -0.274 52.581 53.050 -0.324 0.000 0.759 125 N CB 0.271 38.654 38.487 -0.173 0.000 2.016 125 N HN 0.917 nan 8.380 nan 0.000 0.637 126 K N -1.063 119.305 120.400 -0.054 0.000 2.211 126 K HA -0.060 4.260 4.320 0.000 0.000 0.204 126 K C 0.864 177.461 176.600 -0.005 0.000 1.047 126 K CA 1.942 58.215 56.287 -0.022 0.000 0.935 126 K CB -0.870 31.632 32.500 0.002 0.000 0.728 126 K HN 0.489 nan 8.250 nan 0.000 0.452 127 T N 0.330 114.898 114.554 0.023 0.000 2.977 127 T HA 0.097 4.447 4.350 0.000 0.000 0.271 127 T C 0.923 175.648 174.700 0.041 0.000 1.105 127 T CA 0.821 62.954 62.100 0.056 0.000 1.116 127 T CB -0.329 68.615 68.868 0.127 0.000 0.878 127 T HN 0.736 nan 8.240 nan 0.000 0.509 128 G N 0.688 109.487 108.800 -0.001 0.000 2.434 128 G HA2 -0.048 3.912 3.960 0.000 0.000 0.671 128 G HA3 -0.048 3.912 3.960 0.000 0.000 0.671 128 G C -0.997 173.902 174.900 -0.002 0.000 1.280 128 G CA -1.074 44.025 45.100 -0.002 0.000 0.975 128 G HN 0.322 nan 8.290 nan 0.000 0.510 129 I N 3.159 123.738 120.570 0.014 0.000 2.322 129 I HA 0.256 4.426 4.170 0.000 0.000 0.292 129 I C -1.251 174.956 176.117 0.148 0.000 1.060 129 I CA -1.393 59.934 61.300 0.046 0.000 1.309 129 I CB 1.095 39.097 38.000 0.004 0.000 1.415 129 I HN 0.333 nan 8.210 nan 0.000 0.492 130 P HA 0.088 nan 4.420 nan 0.000 0.271 130 P C -0.020 177.405 177.300 0.207 0.000 1.216 130 P CA -0.373 62.854 63.100 0.211 0.000 0.776 130 P CB 1.781 33.644 31.700 0.272 0.000 0.881 131 K N 2.047 122.501 120.400 0.090 0.000 2.029 131 K HA -0.041 4.279 4.320 0.000 0.000 0.205 131 K C 0.786 177.315 176.600 -0.117 0.000 1.042 131 K CA 0.266 56.452 56.287 -0.168 0.000 0.949 131 K CB -0.223 32.114 32.500 -0.272 0.000 0.740 131 K HN 0.551 nan 8.250 nan 0.000 0.442 132 D N 1.089 121.461 120.400 -0.048 0.000 2.493 132 D HA -0.077 4.563 4.640 0.000 0.000 0.240 132 D C 0.784 177.090 176.300 0.010 0.000 1.142 132 D CA 0.429 54.413 54.000 -0.026 0.000 0.872 132 D CB 1.383 42.173 40.800 -0.015 0.000 1.173 132 D HN 0.415 nan 8.370 nan 0.000 0.467 133 S N 3.154 118.860 115.700 0.010 0.000 2.400 133 S HA -0.220 4.250 4.470 0.000 0.000 0.232 133 S C 1.224 175.841 174.600 0.028 0.000 1.025 133 S CA 0.978 59.198 58.200 0.033 0.000 0.993 133 S CB 0.030 63.248 63.200 0.030 0.000 0.808 133 S HN 0.518 nan 8.310 nan 0.000 0.478 134 D N 1.735 122.140 120.400 0.007 0.000 2.144 134 D HA -0.028 4.612 4.640 0.000 0.000 0.199 134 D C 2.032 178.315 176.300 -0.027 0.000 0.984 134 D CA 1.704 55.699 54.000 -0.009 0.000 0.834 134 D CB -0.725 40.064 40.800 -0.019 0.000 0.955 134 D HN 0.530 nan 8.370 nan 0.000 0.465 135 T N 0.311 114.853 114.554 -0.019 0.000 2.812 135 T HA -0.029 4.321 4.350 0.000 0.000 0.264 135 T C 2.002 176.706 174.700 0.007 0.000 1.042 135 T CA 0.592 62.656 62.100 -0.061 0.000 1.140 135 T CB 0.070 68.939 68.868 0.001 0.000 0.870 135 T HN 0.107 nan 8.240 nan 0.000 0.445 136 R N 0.402 120.977 120.500 0.124 0.000 2.091 136 R HA -0.018 4.322 4.340 0.000 0.000 0.238 136 R C 2.376 178.773 176.300 0.162 0.000 1.136 136 R CA 1.030 57.262 56.100 0.219 0.000 0.959 136 R CB -0.621 29.779 30.300 0.167 0.000 0.856 136 R HN 0.209 nan 8.270 nan 0.000 0.437 137 L N 0.758 122.026 121.223 0.076 0.000 2.083 137 L HA -0.119 4.221 4.340 0.000 0.000 0.209 137 L C 2.223 179.107 176.870 0.023 0.000 1.083 137 L CA 1.918 56.788 54.840 0.051 0.000 0.752 137 L CB -0.618 41.456 42.059 0.024 0.000 0.899 137 L HN 0.144 nan 8.230 nan 0.000 0.433 138 A N -0.961 121.824 122.820 -0.057 0.000 1.908 138 A HA -0.219 4.101 4.320 0.000 0.000 0.218 138 A C 2.082 179.601 177.584 -0.108 0.000 1.181 138 A CA 1.994 53.945 52.037 -0.143 0.000 0.627 138 A CB -1.049 17.774 19.000 -0.296 0.000 0.818 138 A HN 0.448 nan 8.150 nan 0.000 0.445 139 F N 0.149 120.121 119.950 0.038 0.000 2.186 139 F HA -0.034 4.493 4.527 0.000 0.000 0.299 139 F C 2.786 178.619 175.800 0.055 0.000 1.090 139 F CA 0.553 58.581 58.000 0.046 0.000 1.307 139 F CB -0.816 38.215 39.000 0.050 0.000 1.019 139 F HN 0.260 nan 8.300 nan 0.000 0.489 140 A N -0.058 122.902 122.820 0.234 0.000 1.883 140 A HA -0.219 4.101 4.320 0.000 0.000 0.217 140 A C 2.229 179.888 177.584 0.124 0.000 1.186 140 A CA 1.810 53.945 52.037 0.162 0.000 0.624 140 A CB -0.634 18.438 19.000 0.121 0.000 0.822 140 A HN 0.189 nan 8.150 nan 0.000 0.444 141 M N -0.264 119.387 119.600 0.085 0.000 2.213 141 M HA -0.126 4.354 4.480 0.000 0.000 0.263 141 M C 1.825 178.161 176.300 0.061 0.000 1.062 141 M CA 1.289 56.623 55.300 0.056 0.000 1.105 141 M CB -1.576 31.037 32.600 0.022 0.000 1.385 141 M HN 0.535 nan 8.290 nan 0.000 0.417 142 E N 0.083 120.333 120.200 0.083 0.000 2.153 142 E HA -0.127 4.223 4.350 0.000 0.000 0.194 142 E C 2.162 178.805 176.600 0.071 0.000 0.988 142 E CA 0.854 57.301 56.400 0.079 0.000 0.811 142 E CB -0.108 29.673 29.700 0.134 0.000 0.746 142 E HN 0.464 nan 8.360 nan 0.000 0.466 143 L N 0.218 121.520 121.223 0.133 0.000 2.109 143 L HA -0.140 4.200 4.340 0.000 0.000 0.207 143 L C 2.437 179.403 176.870 0.160 0.000 1.086 143 L CA 0.496 55.453 54.840 0.196 0.000 0.760 143 L CB -0.312 41.917 42.059 0.283 0.000 0.910 143 L HN 0.030 nan 8.230 nan 0.000 0.437 144 V N 0.346 120.333 119.914 0.122 0.000 2.287 144 V HA -0.321 3.799 4.120 0.000 0.000 0.248 144 V C 2.785 178.912 176.094 0.055 0.000 1.053 144 V CA 1.970 64.328 62.300 0.097 0.000 1.027 144 V CB -0.871 30.992 31.823 0.067 0.000 0.646 144 V HN 0.489 nan 8.190 nan 0.000 0.447 145 A N -0.230 122.602 122.820 0.021 0.000 1.972 145 A HA -0.117 4.203 4.320 0.000 0.000 0.219 145 A C 2.389 179.947 177.584 -0.044 0.000 1.169 145 A CA 2.065 54.097 52.037 -0.008 0.000 0.635 145 A CB -0.701 18.292 19.000 -0.012 0.000 0.810 145 A HN 0.591 nan 8.150 nan 0.000 0.446 146 A N -0.173 122.571 122.820 -0.128 0.000 1.930 146 A HA 0.198 4.518 4.320 0.000 0.000 0.217 146 A C 2.475 179.919 177.584 -0.234 0.000 1.175 146 A CA 1.874 53.710 52.037 -0.335 0.000 0.627 146 A CB -0.925 17.479 19.000 -0.992 0.000 0.815 146 A HN 1.038 nan 8.150 nan 0.000 0.443 147 A N -0.039 122.779 122.820 -0.004 0.000 1.933 147 A HA -0.174 4.146 4.320 0.000 0.000 0.218 147 A C 1.736 179.432 177.584 0.186 0.000 1.175 147 A CA 1.952 54.174 52.037 0.309 0.000 0.628 147 A CB -0.485 18.712 19.000 0.329 0.000 0.814 147 A HN 0.445 nan 8.150 nan 0.000 0.444 148 D N -0.933 119.519 120.400 0.087 0.000 2.162 148 D HA -0.086 4.555 4.640 0.000 0.000 0.203 148 D C 1.909 178.207 176.300 -0.003 0.000 0.967 148 D CA 1.230 55.256 54.000 0.043 0.000 0.840 148 D CB -0.283 40.526 40.800 0.015 0.000 0.972 148 D HN 0.721 nan 8.370 nan 0.000 0.482 149 E N -0.477 119.695 120.200 -0.048 0.000 2.077 149 E HA -0.149 4.201 4.350 0.000 0.000 0.193 149 E C 0.981 177.365 176.600 -0.361 0.000 0.989 149 E CA 0.851 57.113 56.400 -0.230 0.000 0.800 149 E CB -0.038 29.464 29.700 -0.330 0.000 0.746 149 E HN 0.217 nan 8.360 nan 0.000 0.452 150 F N -0.592 119.343 119.950 -0.025 0.000 2.727 150 F HA 0.327 4.854 4.527 0.000 0.000 0.302 150 F C 1.288 177.132 175.800 0.074 0.000 1.097 150 F CA 0.511 58.535 58.000 0.040 0.000 1.330 150 F CB 1.106 40.165 39.000 0.098 0.000 1.084 150 F HN 0.168 nan 8.300 nan 0.000 0.578 151 G N 1.482 110.387 108.800 0.176 0.000 2.182 151 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 151 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 151 G C -0.310 174.690 174.900 0.166 0.000 1.042 151 G CA -0.164 45.017 45.100 0.135 0.000 0.775 151 G HN 0.280 nan 8.290 nan 0.000 0.501 152 L N 1.095 122.454 121.223 0.228 0.000 2.265 152 L HA 0.679 5.019 4.340 0.000 0.000 0.288 152 L C -1.884 175.075 176.870 0.149 0.000 1.058 152 L CA -2.247 52.718 54.840 0.209 0.000 0.809 152 L CB 0.745 42.990 42.059 0.310 0.000 1.179 152 L HN -0.084 nan 8.230 nan 0.000 0.429 153 P HA 0.007 nan 4.420 nan 0.000 0.261 153 P C 0.521 177.862 177.300 0.067 0.000 1.183 153 P CA 0.046 63.189 63.100 0.072 0.000 0.761 153 P CB 0.561 32.294 31.700 0.056 0.000 0.785 154 M N 4.417 124.050 119.600 0.056 0.000 2.192 154 M HA -0.226 4.254 4.480 0.000 0.000 0.259 154 M C 1.607 177.901 176.300 -0.010 0.000 1.071 154 M CA 1.744 57.068 55.300 0.041 0.000 1.082 154 M CB -0.735 31.882 32.600 0.027 0.000 1.373 154 M HN 0.358 nan 8.290 nan 0.000 0.408 155 E N -1.698 118.490 120.200 -0.020 0.000 2.418 155 E HA -0.161 4.189 4.350 0.000 0.000 0.197 155 E C 0.459 177.006 176.600 -0.088 0.000 1.026 155 E CA 1.084 57.441 56.400 -0.072 0.000 0.862 155 E CB -0.603 29.076 29.700 -0.035 0.000 0.799 155 E HN 0.479 nan 8.360 nan 0.000 0.518 156 D N 0.716 121.117 120.400 0.002 0.000 2.349 156 D HA 0.112 4.752 4.640 0.000 0.000 0.214 156 D C -0.150 176.221 176.300 0.118 0.000 1.063 156 D CA -0.099 53.958 54.000 0.095 0.000 0.847 156 D CB 0.197 41.055 40.800 0.098 0.000 0.933 156 D HN 0.127 nan 8.370 nan 0.000 0.513 157 L N 0.998 122.223 121.223 0.004 0.000 2.272 157 L HA 0.302 4.642 4.340 0.000 0.000 0.289 157 L C -1.545 175.285 176.870 -0.066 0.000 1.032 157 L CA -0.671 54.193 54.840 0.041 0.000 0.810 157 L CB 0.604 42.711 42.059 0.080 0.000 1.205 157 L HN -0.179 nan 8.230 nan 0.000 0.422 158 Y N 5.971 126.271 120.300 -0.001 0.000 2.388 158 Y HA 0.482 5.032 4.550 0.000 0.000 0.328 158 Y C -0.010 175.901 175.900 0.019 0.000 0.963 158 Y CA -0.660 57.446 58.100 0.010 0.000 1.240 158 Y CB 0.962 39.422 38.460 -0.001 0.000 1.118 158 Y HN 0.437 nan 8.280 nan 0.000 0.484 159 I N 3.585 124.229 120.570 0.123 0.000 2.416 159 I HA 0.119 4.289 4.170 0.000 0.000 0.288 159 I C -0.118 176.066 176.117 0.111 0.000 1.051 159 I CA -0.043 61.324 61.300 0.111 0.000 1.375 159 I CB 0.753 38.809 38.000 0.094 0.000 1.407 159 I HN 0.498 nan 8.210 nan 0.000 0.516 160 D N 9.308 129.767 120.400 0.098 0.000 2.441 160 D HA 0.240 4.880 4.640 0.000 0.000 0.231 160 D C -1.751 174.598 176.300 0.083 0.000 1.073 160 D CA -2.241 51.811 54.000 0.087 0.000 0.850 160 D CB 1.847 42.685 40.800 0.063 0.000 1.062 160 D HN 0.241 nan 8.370 nan 0.000 0.524 161 P HA 0.024 nan 4.420 nan 0.000 0.242 161 P C 0.156 177.517 177.300 0.102 0.000 1.197 161 P CA 0.077 63.244 63.100 0.111 0.000 0.765 161 P CB 0.170 31.945 31.700 0.125 0.000 0.936 162 L N -1.753 119.516 121.223 0.077 0.000 3.133 162 L HA -0.178 4.162 4.340 0.000 0.000 0.697 162 L C 0.450 177.341 176.870 0.034 0.000 1.093 162 L CA -0.201 54.663 54.840 0.041 0.000 1.305 162 L CB -1.738 40.326 42.059 0.009 0.000 1.841 162 L HN 0.047 nan 8.230 nan 0.000 0.896 163 I N 2.772 123.369 120.570 0.044 0.000 2.779 163 I HA 0.461 4.631 4.170 0.000 0.000 0.285 163 I C 0.247 176.310 176.117 -0.090 0.000 1.134 163 I CA 0.395 61.694 61.300 -0.002 0.000 1.398 163 I CB 0.859 38.867 38.000 0.012 0.000 1.404 163 I HN 0.338 nan 8.210 nan 0.000 0.587 164 L N 6.292 127.427 121.223 -0.147 0.000 2.283 164 L HA 0.577 4.917 4.340 0.000 0.000 0.259 164 L C -2.372 174.404 176.870 -0.156 0.000 1.027 164 L CA -2.112 52.624 54.840 -0.173 0.000 0.828 164 L CB 1.684 43.575 42.059 -0.281 0.000 1.380 164 L HN 0.398 nan 8.230 nan 0.000 0.425 165 P HA -0.002 nan 4.420 nan 0.000 0.263 165 P C -0.142 177.100 177.300 -0.097 0.000 1.195 165 P CA 0.130 63.167 63.100 -0.105 0.000 0.762 165 P CB 0.821 32.473 31.700 -0.080 0.000 0.799 166 A N 4.219 126.973 122.820 -0.110 0.000 2.216 166 A HA -0.155 4.165 4.320 0.000 0.000 0.214 166 A C 1.629 179.184 177.584 -0.049 0.000 1.160 166 A CA 1.210 53.192 52.037 -0.092 0.000 0.725 166 A CB -0.881 18.050 19.000 -0.115 0.000 0.784 166 A HN 0.623 nan 8.150 nan 0.000 0.472 167 N N -0.301 118.373 118.700 -0.043 0.000 2.392 167 N HA -0.048 4.692 4.740 0.000 0.000 0.177 167 N C 0.902 176.401 175.510 -0.019 0.000 1.066 167 N CA 1.632 54.666 53.050 -0.027 0.000 0.895 167 N CB -0.164 38.308 38.487 -0.025 0.000 0.988 167 N HN 0.651 nan 8.380 nan 0.000 0.457 168 V N -5.260 114.640 119.914 -0.023 0.000 3.398 168 V HA 0.712 4.832 4.120 0.000 0.000 0.298 168 V C 0.886 176.980 176.094 -0.000 0.000 1.496 168 V CA 0.157 62.449 62.300 -0.014 0.000 1.044 168 V CB 0.058 31.868 31.823 -0.022 0.000 0.880 168 V HN 0.269 nan 8.190 nan 0.000 0.443 169 A N 0.070 122.891 122.820 0.001 0.000 2.573 169 A HA 0.356 4.676 4.320 0.000 0.000 0.269 169 A C 1.300 178.929 177.584 0.075 0.000 0.901 169 A CA 0.478 52.548 52.037 0.055 0.000 1.066 169 A CB 0.366 19.349 19.000 -0.028 0.000 1.221 169 A HN 0.356 nan 8.150 nan 0.000 0.483 170 Q N 1.083 120.901 119.800 0.029 0.000 2.173 170 Q HA -0.288 4.052 4.340 0.000 0.000 0.208 170 Q C 1.337 177.355 176.000 0.030 0.000 0.989 170 Q CA 2.343 58.153 55.803 0.012 0.000 0.872 170 Q CB -0.077 28.663 28.738 0.003 0.000 0.909 170 Q HN 0.772 nan 8.270 nan 0.000 0.420 171 D N -1.533 118.889 120.400 0.037 0.000 2.378 171 D HA -0.184 4.456 4.640 0.000 0.000 0.222 171 D C 1.238 177.517 176.300 -0.034 0.000 0.980 171 D CA 0.939 54.938 54.000 -0.002 0.000 0.907 171 D CB -0.399 40.383 40.800 -0.031 0.000 0.899 171 D HN 0.434 nan 8.370 nan 0.000 0.527 172 H N 0.011 119.075 119.070 -0.010 0.000 2.448 172 H HA 0.249 4.805 4.556 0.000 0.000 0.292 172 H C 2.124 177.458 175.328 0.009 0.000 1.035 172 H CA 0.928 56.976 56.048 -0.001 0.000 1.349 172 H CB 0.292 30.043 29.762 -0.018 0.000 1.425 172 H HN 0.270 nan 8.280 nan 0.000 0.539 173 A N 2.354 125.222 122.820 0.080 0.000 1.859 173 A HA -0.146 4.175 4.320 0.000 0.000 0.217 173 A C -0.061 177.644 177.584 0.202 0.000 1.198 173 A CA 1.908 53.972 52.037 0.046 0.000 0.629 173 A CB -1.530 17.422 19.000 -0.081 0.000 0.830 173 A HN 0.353 nan 8.150 nan 0.000 0.446 174 P HA -0.151 nan 4.420 nan 0.000 0.218 174 P C 0.822 178.180 177.300 0.097 0.000 1.149 174 P CA 1.188 64.361 63.100 0.121 0.000 0.817 174 P CB -0.130 31.612 31.700 0.070 0.000 0.785 175 E N -0.171 120.071 120.200 0.070 0.000 2.150 175 E HA -0.062 4.288 4.350 0.000 0.000 0.193 175 E C 2.193 178.854 176.600 0.101 0.000 0.985 175 E CA 0.631 57.061 56.400 0.050 0.000 0.814 175 E CB -0.901 28.790 29.700 -0.015 0.000 0.752 175 E HN 0.157 nan 8.360 nan 0.000 0.466 176 V N 1.426 121.438 119.914 0.163 0.000 2.379 176 V HA -0.200 3.920 4.120 0.000 0.000 0.245 176 V C 2.471 178.665 176.094 0.165 0.000 1.044 176 V CA 1.141 63.562 62.300 0.201 0.000 1.036 176 V CB -0.436 31.571 31.823 0.306 0.000 0.664 176 V HN 0.190 nan 8.190 nan 0.000 0.453 177 L N -0.497 120.828 121.223 0.170 0.000 2.046 177 L HA -0.216 4.124 4.340 0.000 0.000 0.208 177 L C 2.565 179.462 176.870 0.045 0.000 1.077 177 L CA 1.756 56.637 54.840 0.067 0.000 0.747 177 L CB -0.630 41.464 42.059 0.057 0.000 0.896 177 L HN 0.281 nan 8.230 nan 0.000 0.432 178 K N -0.559 119.875 120.400 0.057 0.000 2.057 178 K HA -0.125 4.195 4.320 0.000 0.000 0.207 178 K C 2.082 178.706 176.600 0.039 0.000 1.049 178 K CA 1.837 58.147 56.287 0.038 0.000 0.931 178 K CB -0.277 32.244 32.500 0.035 0.000 0.714 178 K HN 0.287 nan 8.250 nan 0.000 0.440 179 T N 1.916 116.504 114.554 0.057 0.000 2.708 179 T HA -0.098 4.252 4.350 0.000 0.000 0.266 179 T C 1.867 176.598 174.700 0.051 0.000 1.037 179 T CA 1.038 63.174 62.100 0.060 0.000 1.146 179 T CB -0.232 68.688 68.868 0.085 0.000 0.865 179 T HN 0.089 nan 8.240 nan 0.000 0.435 180 L N 0.846 122.098 121.223 0.049 0.000 2.042 180 L HA -0.175 4.165 4.340 0.000 0.000 0.210 180 L C 2.913 179.792 176.870 0.015 0.000 1.076 180 L CA 1.335 56.194 54.840 0.032 0.000 0.749 180 L CB -0.558 41.511 42.059 0.016 0.000 0.893 180 L HN 0.237 nan 8.230 nan 0.000 0.432 181 Q N -0.263 119.543 119.800 0.011 0.000 2.084 181 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 181 Q C 2.253 178.257 176.000 0.008 0.000 0.978 181 Q CA 1.609 57.414 55.803 0.004 0.000 0.844 181 Q CB -0.113 28.626 28.738 0.002 0.000 0.898 181 Q HN 0.340 nan 8.270 nan 0.000 0.426 182 Q N -0.142 119.667 119.800 0.015 0.000 2.084 182 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 182 Q C 2.215 178.224 176.000 0.015 0.000 0.978 182 Q CA 1.394 57.205 55.803 0.014 0.000 0.844 182 Q CB -0.174 28.576 28.738 0.019 0.000 0.898 182 Q HN 0.528 nan 8.270 nan 0.000 0.426 183 I N 0.669 121.252 120.570 0.021 0.000 2.394 183 I HA -0.232 3.938 4.170 0.000 0.000 0.251 183 I C 2.457 178.580 176.117 0.009 0.000 1.136 183 I CA 0.890 62.202 61.300 0.021 0.000 1.425 183 I CB -0.211 37.808 38.000 0.031 0.000 1.079 183 I HN 0.153 nan 8.210 nan 0.000 0.425 184 K N 1.403 121.807 120.400 0.005 0.000 2.211 184 K HA -0.109 4.211 4.320 0.000 0.000 0.203 184 K C 1.989 178.588 176.600 -0.002 0.000 1.050 184 K CA 1.179 57.465 56.287 -0.002 0.000 0.945 184 K CB 0.032 32.529 32.500 -0.005 0.000 0.732 184 K HN 0.252 nan 8.250 nan 0.000 0.451 185 M N 1.286 120.886 119.600 0.001 0.000 2.619 185 M HA 0.058 4.538 4.480 0.000 0.000 0.251 185 M C 0.137 176.438 176.300 0.001 0.000 1.106 185 M CA 0.295 55.595 55.300 0.000 0.000 1.086 185 M CB 0.056 32.657 32.600 0.001 0.000 1.465 185 M HN 0.016 nan 8.290 nan 0.000 0.506 186 L N 0.857 122.081 121.223 0.002 0.000 2.483 186 L HA 0.155 4.495 4.340 0.000 0.000 0.276 186 L C 0.884 177.754 176.870 0.001 0.000 1.213 186 L CA -0.783 54.059 54.840 0.003 0.000 0.843 186 L CB 0.147 42.210 42.059 0.007 0.000 1.107 186 L HN 0.154 nan 8.230 nan 0.000 0.487 187 A N 2.126 124.947 122.820 0.002 0.000 2.386 187 A HA 0.142 4.462 4.320 0.000 0.000 0.246 187 A C -0.288 177.297 177.584 0.000 0.000 1.089 187 A CA -0.539 51.498 52.037 0.001 0.000 0.790 187 A CB 0.065 19.066 19.000 0.001 0.000 1.042 187 A HN 0.708 nan 8.150 nan 0.000 0.497 188 D N 1.564 121.963 120.400 -0.001 0.000 2.382 188 D HA 0.404 5.044 4.640 0.000 0.000 0.245 188 D C -1.837 174.465 176.300 0.002 0.000 1.120 188 D CA -0.349 53.650 54.000 -0.001 0.000 0.890 188 D CB 0.313 41.112 40.800 -0.001 0.000 1.201 188 D HN 0.377 nan 8.370 nan 0.000 0.433 189 P HA 0.364 nan 4.420 nan 0.000 0.287 189 P C -1.131 176.167 177.300 -0.003 0.000 1.307 189 P CA -0.568 62.531 63.100 -0.001 0.000 0.777 189 P CB 0.973 32.675 31.700 0.003 0.000 0.883 190 A N 6.827 129.640 122.820 -0.011 0.000 2.354 190 A HA 0.558 4.878 4.320 0.000 0.000 0.269 190 A C -1.877 175.686 177.584 -0.035 0.000 1.109 190 A CA -1.357 50.671 52.037 -0.015 0.000 0.800 190 A CB -0.328 18.663 19.000 -0.015 0.000 1.045 190 A HN 0.462 nan 8.150 nan 0.000 0.489 191 P HA 0.218 nan 4.420 nan 0.000 0.273 191 P C -0.574 176.651 177.300 -0.125 0.000 1.250 191 P CA -0.122 62.937 63.100 -0.068 0.000 0.793 191 P CB 0.731 32.422 31.700 -0.014 0.000 1.011 192 K N -0.535 119.711 120.400 -0.257 0.000 2.177 192 K HA 0.562 4.882 4.320 0.000 0.000 0.238 192 K C 0.180 176.688 176.600 -0.153 0.000 1.015 192 K CA -0.461 55.636 56.287 -0.318 0.000 0.922 192 K CB 0.894 32.914 32.500 -0.798 0.000 1.127 192 K HN 0.556 nan 8.250 nan 0.000 0.469 193 T N -2.467 112.068 114.554 -0.033 0.000 2.909 193 T HA 0.615 4.965 4.350 0.000 0.000 0.299 193 T C -0.989 173.819 174.700 0.180 0.000 1.073 193 T CA -0.825 61.323 62.100 0.080 0.000 0.999 193 T CB 1.526 70.425 68.868 0.052 0.000 1.098 193 T HN 0.332 nan 8.240 nan 0.000 0.477 194 V N 2.091 122.113 119.914 0.179 0.000 3.182 194 V HA 0.893 5.013 4.120 0.000 0.000 0.308 194 V C -1.940 174.220 176.094 0.110 0.000 1.240 194 V CA -1.211 61.184 62.300 0.159 0.000 1.063 194 V CB 2.088 34.004 31.823 0.155 0.000 1.076 194 V HN 1.070 nan 8.190 nan 0.000 0.446 195 L N 1.774 123.052 121.223 0.092 0.000 2.612 195 L HA 0.555 4.895 4.340 0.000 0.000 0.256 195 L C 0.102 177.015 176.870 0.071 0.000 0.949 195 L CA -0.327 54.568 54.840 0.093 0.000 0.867 195 L CB 2.319 44.461 42.059 0.138 0.000 1.417 195 L HN 0.799 nan 8.230 nan 0.000 0.414 196 G N 1.423 110.256 108.800 0.054 0.000 2.915 196 G HA2 0.296 4.256 3.960 0.000 0.000 0.298 196 G HA3 0.296 4.256 3.960 0.000 0.000 0.298 196 G C 0.669 175.599 174.900 0.049 0.000 0.837 196 G CA -0.290 44.830 45.100 0.034 0.000 1.752 196 G HN 0.534 nan 8.290 nan 0.000 0.526 197 L N 2.617 123.885 121.223 0.074 0.000 2.010 197 L HA -0.206 4.134 4.340 0.000 0.000 0.219 197 L C 2.783 179.691 176.870 0.063 0.000 1.077 197 L CA 2.475 57.377 54.840 0.103 0.000 0.773 197 L CB -0.482 41.642 42.059 0.109 0.000 0.892 197 L HN 0.381 nan 8.230 nan 0.000 0.436 198 S N -0.538 115.186 115.700 0.040 0.000 2.440 198 S HA -0.208 4.262 4.470 0.000 0.000 0.240 198 S C 2.002 176.596 174.600 -0.010 0.000 1.014 198 S CA 0.966 59.178 58.200 0.021 0.000 0.980 198 S CB -0.633 62.584 63.200 0.027 0.000 0.775 198 S HN 0.685 nan 8.310 nan 0.000 0.499 199 A N 0.485 123.291 122.820 -0.023 0.000 2.067 199 A HA -0.003 4.317 4.320 0.000 0.000 0.219 199 A C 2.194 179.729 177.584 -0.081 0.000 1.158 199 A CA 1.085 53.090 52.037 -0.053 0.000 0.661 199 A CB -0.666 18.300 19.000 -0.057 0.000 0.801 199 A HN 0.383 nan 8.150 nan 0.000 0.452 200 V N 0.808 120.663 119.914 -0.098 0.000 2.594 200 V HA -0.140 3.980 4.120 0.000 0.000 0.253 200 V C 2.252 178.270 176.094 -0.127 0.000 1.069 200 V CA 2.491 64.683 62.300 -0.181 0.000 1.082 200 V CB -0.195 31.442 31.823 -0.311 0.000 0.680 200 V HN 0.777 nan 8.190 nan 0.000 0.469 201 S N -1.557 114.102 115.700 -0.069 0.000 2.554 201 S HA 0.227 4.697 4.470 0.000 0.000 0.226 201 S C 0.604 175.182 174.600 -0.037 0.000 0.980 201 S CA -0.472 57.702 58.200 -0.044 0.000 0.939 201 S CB -0.081 63.110 63.200 -0.016 0.000 0.832 201 S HN 0.618 nan 8.310 nan 0.000 0.486 202 Q N 2.621 122.393 119.800 -0.047 0.000 2.308 202 Q HA 0.042 4.382 4.340 0.000 0.000 0.313 202 Q C 0.032 176.009 176.000 -0.038 0.000 1.075 202 Q CA 0.399 56.175 55.803 -0.044 0.000 0.995 202 Q CB -0.056 28.648 28.738 -0.057 0.000 1.107 202 Q HN 0.508 nan 8.270 nan 0.000 0.380 203 N N -0.536 118.146 118.700 -0.030 0.000 2.778 203 N HA -0.193 4.547 4.740 0.000 0.000 0.249 203 N C -0.486 175.013 175.510 -0.019 0.000 1.069 203 N CA 0.905 53.941 53.050 -0.024 0.000 0.831 203 N CB -1.833 36.637 38.487 -0.028 0.000 1.142 203 N HN 0.521 nan 8.380 nan 0.000 0.573 204 C N 0.661 119.951 119.300 -0.018 0.000 2.328 204 C HA 0.419 4.879 4.460 0.000 0.000 0.378 204 C C 1.241 176.228 174.990 -0.005 0.000 1.249 204 C CA -0.674 58.336 59.018 -0.014 0.000 2.204 204 C CB 1.590 29.319 27.740 -0.018 0.000 2.218 204 C HN 0.289 nan 8.230 nan 0.000 0.564 205 Q N 1.240 121.039 119.800 -0.002 0.000 2.235 205 Q HA 0.164 4.504 4.340 0.000 0.000 0.250 205 Q C -0.087 175.917 176.000 0.007 0.000 0.909 205 Q CA 0.007 55.812 55.803 0.003 0.000 0.910 205 Q CB 0.452 29.192 28.738 0.004 0.000 1.223 205 Q HN 0.742 nan 8.270 nan 0.000 0.432 206 N N 2.267 120.973 118.700 0.011 0.000 2.681 206 N HA -0.200 4.540 4.740 0.000 0.000 0.259 206 N C -0.002 175.518 175.510 0.016 0.000 1.066 206 N CA 0.812 53.871 53.050 0.015 0.000 0.717 206 N CB -0.262 38.234 38.487 0.016 0.000 0.885 206 N HN 0.781 nan 8.380 nan 0.000 0.547 207 R N 0.122 120.631 120.500 0.015 0.000 2.105 207 R HA -0.143 4.197 4.340 0.000 0.000 0.239 207 R C -0.835 175.480 176.300 0.025 0.000 1.135 207 R CA 1.794 57.904 56.100 0.016 0.000 0.967 207 R CB -0.567 29.742 30.300 0.015 0.000 0.861 207 R HN 0.406 nan 8.270 nan 0.000 0.442 208 P HA -0.173 nan 4.420 nan 0.000 0.215 208 P C 1.319 178.640 177.300 0.035 0.000 1.153 208 P CA 0.876 63.995 63.100 0.032 0.000 0.853 208 P CB -0.011 31.706 31.700 0.029 0.000 0.788 209 L N -0.460 120.782 121.223 0.031 0.000 1.989 209 L HA -0.167 4.173 4.340 0.000 0.000 0.211 209 L C 2.174 179.071 176.870 0.046 0.000 1.071 209 L CA 1.872 56.732 54.840 0.034 0.000 0.749 209 L CB -1.313 40.763 42.059 0.028 0.000 0.890 209 L HN -0.112 nan 8.230 nan 0.000 0.431 210 I N -0.369 120.226 120.570 0.042 0.000 2.179 210 I HA -0.341 3.829 4.170 0.000 0.000 0.242 210 I C 2.162 178.331 176.117 0.087 0.000 1.088 210 I CA 1.834 63.164 61.300 0.051 0.000 1.357 210 I CB -0.628 37.383 38.000 0.018 0.000 1.051 210 I HN 0.435 nan 8.210 nan 0.000 0.409 211 N N 0.549 119.292 118.700 0.072 0.000 2.043 211 N HA -0.186 4.554 4.740 0.000 0.000 0.193 211 N C 2.012 177.587 175.510 0.110 0.000 1.037 211 N CA 1.105 54.213 53.050 0.096 0.000 0.851 211 N CB -0.114 38.412 38.487 0.065 0.000 1.027 211 N HN 0.273 nan 8.380 nan 0.000 0.422 212 R N 0.388 120.932 120.500 0.073 0.000 2.082 212 R HA -0.108 4.232 4.340 0.000 0.000 0.234 212 R C 2.306 178.643 176.300 0.061 0.000 1.136 212 R CA 1.865 57.997 56.100 0.053 0.000 0.935 212 R CB -0.839 29.483 30.300 0.037 0.000 0.842 212 R HN 0.302 nan 8.270 nan 0.000 0.430 213 T N 0.941 115.543 114.554 0.080 0.000 2.684 213 T HA -0.193 4.157 4.350 0.000 0.000 0.267 213 T C 1.479 176.248 174.700 0.116 0.000 1.036 213 T CA 1.479 63.630 62.100 0.085 0.000 1.148 213 T CB -0.373 68.552 68.868 0.095 0.000 0.863 213 T HN 0.151 nan 8.240 nan 0.000 0.436 214 F N 1.221 121.178 119.950 0.011 0.000 2.259 214 F HA 0.108 4.635 4.527 0.000 0.000 0.298 214 F C 1.911 177.720 175.800 0.014 0.000 1.088 214 F CA 0.161 58.170 58.000 0.014 0.000 1.358 214 F CB -0.473 38.537 39.000 0.017 0.000 1.040 214 F HN 0.019 nan 8.300 nan 0.000 0.505 215 L N 0.541 121.783 121.223 0.032 0.000 2.017 215 L HA -0.064 4.276 4.340 0.000 0.000 0.208 215 L C 2.440 179.245 176.870 -0.108 0.000 1.073 215 L CA 2.163 56.977 54.840 -0.043 0.000 0.745 215 L CB -1.352 40.715 42.059 0.014 0.000 0.894 215 L HN 0.087 nan 8.230 nan 0.000 0.432 216 A N -0.606 122.169 122.820 -0.075 0.000 1.902 216 A HA -0.246 4.074 4.320 0.000 0.000 0.217 216 A C 2.269 179.781 177.584 -0.120 0.000 1.181 216 A CA 2.262 54.253 52.037 -0.077 0.000 0.623 216 A CB -0.594 18.381 19.000 -0.042 0.000 0.818 216 A HN 0.555 nan 8.150 nan 0.000 0.443 217 M N -0.521 118.978 119.600 -0.169 0.000 2.117 217 M HA -0.140 4.340 4.480 0.000 0.000 0.262 217 M C 2.540 178.662 176.300 -0.296 0.000 1.065 217 M CA 1.507 56.679 55.300 -0.214 0.000 1.114 217 M CB -0.456 32.007 32.600 -0.229 0.000 1.361 217 M HN 0.465 nan 8.290 nan 0.000 0.408 218 A N 0.223 122.765 122.820 -0.464 0.000 1.902 218 A HA -0.155 4.165 4.320 0.000 0.000 0.217 218 A C 2.145 179.622 177.584 -0.178 0.000 1.181 218 A CA 1.613 53.419 52.037 -0.385 0.000 0.623 218 A CB -0.650 18.090 19.000 -0.434 0.000 0.818 218 A HN 0.468 nan 8.150 nan 0.000 0.443 219 M N -0.576 118.942 119.600 -0.136 0.000 2.213 219 M HA -0.139 4.341 4.480 0.000 0.000 0.263 219 M C 2.382 178.644 176.300 -0.063 0.000 1.062 219 M CA 1.262 56.519 55.300 -0.072 0.000 1.105 219 M CB -0.325 32.242 32.600 -0.055 0.000 1.385 219 M HN 0.484 nan 8.290 nan 0.000 0.417 220 A N -1.009 121.763 122.820 -0.080 0.000 2.067 220 A HA -0.129 4.192 4.320 0.000 0.000 0.219 220 A C 1.797 179.349 177.584 -0.052 0.000 1.158 220 A CA 1.059 53.060 52.037 -0.060 0.000 0.661 220 A CB -0.765 18.198 19.000 -0.062 0.000 0.801 220 A HN 0.621 nan 8.150 nan 0.000 0.452 221 C N -0.964 118.297 119.300 -0.066 0.000 2.688 221 C HA 0.527 4.987 4.460 0.000 0.000 0.297 221 C C 1.802 176.773 174.990 -0.032 0.000 1.308 221 C CA 0.037 59.027 59.018 -0.047 0.000 1.726 221 C CB -1.106 26.601 27.740 -0.056 0.000 1.982 221 C HN 1.007 nan 8.230 nan 0.000 0.604 222 G N 0.695 109.477 108.800 -0.030 0.000 2.175 222 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 222 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 222 G C 0.018 174.913 174.900 -0.007 0.000 0.982 222 G CA -0.027 45.064 45.100 -0.016 0.000 0.641 222 G HN 0.455 nan 8.290 nan 0.000 0.527 223 L N 1.538 122.753 121.223 -0.013 0.000 2.578 223 L HA 0.330 4.670 4.340 0.000 0.000 0.279 223 L C 1.001 177.893 176.870 0.037 0.000 1.227 223 L CA 1.241 56.088 54.840 0.011 0.000 0.900 223 L CB 0.485 42.537 42.059 -0.011 0.000 1.144 223 L HN 0.240 nan 8.230 nan 0.000 0.496 224 D N 3.731 124.174 120.400 0.072 0.000 2.422 224 D HA 0.273 4.913 4.640 0.000 0.000 0.218 224 D C 0.044 176.445 176.300 0.169 0.000 1.047 224 D CA 0.737 54.800 54.000 0.105 0.000 0.885 224 D CB 0.732 41.578 40.800 0.077 0.000 1.035 224 D HN 0.578 nan 8.370 nan 0.000 0.502 225 A N 0.287 123.215 122.820 0.180 0.000 2.594 225 A HA 0.774 5.094 4.320 0.000 0.000 0.291 225 A C -1.665 175.982 177.584 0.104 0.000 1.105 225 A CA -0.381 51.747 52.037 0.153 0.000 0.694 225 A CB 2.136 21.232 19.000 0.160 0.000 1.291 225 A HN 0.040 nan 8.150 nan 0.000 0.410 226 A N 0.768 123.633 122.820 0.074 0.000 2.480 226 A HA 0.602 4.922 4.320 0.000 0.000 0.289 226 A C -1.010 176.599 177.584 0.043 0.000 1.044 226 A CA -0.301 51.775 52.037 0.064 0.000 0.761 226 A CB 0.380 19.423 19.000 0.072 0.000 1.289 226 A HN 0.795 nan 8.150 nan 0.000 0.401 227 I N 2.450 123.037 120.570 0.028 0.000 2.421 227 I HA 0.448 4.618 4.170 0.000 0.000 0.291 227 I C 0.722 176.856 176.117 0.029 0.000 1.089 227 I CA 0.706 62.014 61.300 0.014 0.000 1.354 227 I CB 0.795 38.795 38.000 0.001 0.000 1.413 227 I HN 0.845 nan 8.210 nan 0.000 0.513 228 A N 5.136 127.973 122.820 0.028 0.000 2.515 228 A HA 0.393 4.713 4.320 0.000 0.000 0.299 228 A C -1.256 176.340 177.584 0.019 0.000 1.179 228 A CA -0.651 51.406 52.037 0.034 0.000 0.656 228 A CB 1.041 20.070 19.000 0.048 0.000 1.306 228 A HN 0.505 nan 8.150 nan 0.000 0.459 229 D N 0.956 121.367 120.400 0.019 0.000 2.383 229 D HA 0.447 5.087 4.640 0.000 0.000 0.245 229 D C 1.093 177.407 176.300 0.022 0.000 1.263 229 D CA 0.644 54.644 54.000 -0.001 0.000 0.936 229 D CB 0.909 41.711 40.800 0.004 0.000 1.053 229 D HN 0.640 nan 8.370 nan 0.000 0.507 230 A N 2.928 125.763 122.820 0.024 0.000 2.209 230 A HA -0.074 4.246 4.320 0.000 0.000 0.212 230 A C 1.925 179.550 177.584 0.069 0.000 1.158 230 A CA 0.246 52.318 52.037 0.058 0.000 0.742 230 A CB -0.115 18.920 19.000 0.059 0.000 0.790 230 A HN 0.681 nan 8.150 nan 0.000 0.472 231 C N 0.345 119.683 119.300 0.063 0.000 2.754 231 C HA 0.161 4.621 4.460 0.000 0.000 0.276 231 C C 0.561 175.589 174.990 0.064 0.000 1.264 231 C CA -0.500 58.571 59.018 0.088 0.000 1.700 231 C CB -1.204 26.627 27.740 0.152 0.000 1.885 231 C HN 0.552 nan 8.230 nan 0.000 0.607 232 D N 1.075 121.504 120.400 0.049 0.000 2.456 232 D HA 0.100 4.740 4.640 0.000 0.000 0.219 232 D C 1.057 177.379 176.300 0.036 0.000 1.126 232 D CA 0.109 54.133 54.000 0.040 0.000 0.890 232 D CB 0.411 41.231 40.800 0.033 0.000 1.025 232 D HN 0.411 nan 8.370 nan 0.000 0.511 233 E N 2.125 122.345 120.200 0.033 0.000 2.085 233 E HA -0.232 4.118 4.350 0.000 0.000 0.194 233 E C 1.766 178.374 176.600 0.013 0.000 0.994 233 E CA 1.339 57.754 56.400 0.025 0.000 0.801 233 E CB 0.112 29.824 29.700 0.019 0.000 0.743 233 E HN 0.599 nan 8.360 nan 0.000 0.453 234 A N 1.093 123.921 122.820 0.014 0.000 1.933 234 A HA -0.167 4.153 4.320 0.000 0.000 0.218 234 A C 2.156 179.742 177.584 0.005 0.000 1.175 234 A CA 1.034 53.078 52.037 0.010 0.000 0.628 234 A CB -0.452 18.558 19.000 0.016 0.000 0.814 234 A HN 0.220 nan 8.150 nan 0.000 0.444 235 L N -0.164 121.065 121.223 0.010 0.000 2.056 235 L HA -0.091 4.249 4.340 0.000 0.000 0.207 235 L C 2.073 178.926 176.870 -0.029 0.000 1.078 235 L CA 1.538 56.380 54.840 0.003 0.000 0.749 235 L CB -0.344 41.728 42.059 0.021 0.000 0.901 235 L HN 0.326 nan 8.230 nan 0.000 0.433 236 I N -0.165 120.393 120.570 -0.020 0.000 2.286 236 I HA -0.252 3.918 4.170 0.000 0.000 0.248 236 I C 2.437 178.455 176.117 -0.165 0.000 1.115 236 I CA 1.250 62.513 61.300 -0.062 0.000 1.392 236 I CB -1.230 36.797 38.000 0.044 0.000 1.065 236 I HN 0.440 nan 8.210 nan 0.000 0.418 237 E N 0.447 120.602 120.200 -0.075 0.000 2.058 237 E HA -0.192 4.158 4.350 0.000 0.000 0.194 237 E C 2.107 178.680 176.600 -0.044 0.000 0.997 237 E CA 1.941 58.314 56.400 -0.046 0.000 0.801 237 E CB -0.224 29.474 29.700 -0.004 0.000 0.746 237 E HN 0.445 nan 8.360 nan 0.000 0.450 238 T N 1.142 115.665 114.554 -0.052 0.000 2.684 238 T HA -0.186 4.165 4.350 0.000 0.000 0.267 238 T C 2.019 176.646 174.700 -0.122 0.000 1.036 238 T CA 1.331 63.401 62.100 -0.051 0.000 1.148 238 T CB -0.297 68.553 68.868 -0.031 0.000 0.863 238 T HN 0.279 nan 8.240 nan 0.000 0.436 239 A N 1.632 124.321 122.820 -0.217 0.000 1.865 239 A HA 0.036 4.356 4.320 0.000 0.000 0.217 239 A C 2.677 179.980 177.584 -0.468 0.000 1.191 239 A CA 2.146 53.982 52.037 -0.334 0.000 0.623 239 A CB -1.296 17.430 19.000 -0.456 0.000 0.826 239 A HN 0.523 nan 8.150 nan 0.000 0.444 240 A N -1.180 121.229 122.820 -0.684 0.000 1.908 240 A HA -0.102 4.219 4.320 0.000 0.000 0.218 240 A C 2.320 179.871 177.584 -0.054 0.000 1.181 240 A CA 2.416 54.215 52.037 -0.397 0.000 0.627 240 A CB -1.336 17.562 19.000 -0.170 0.000 0.818 240 A HN 0.468 nan 8.150 nan 0.000 0.445 241 T N 0.286 114.841 114.554 0.001 0.000 2.777 241 T HA 0.023 4.373 4.350 0.000 0.000 0.266 241 T C 2.221 176.843 174.700 -0.130 0.000 1.040 241 T CA 1.471 63.521 62.100 -0.083 0.000 1.141 241 T CB -0.458 68.438 68.868 0.047 0.000 0.868 241 T HN 0.597 nan 8.240 nan 0.000 0.444 242 A N 1.752 124.517 122.820 -0.092 0.000 1.933 242 A HA -0.156 4.164 4.320 0.000 0.000 0.218 242 A C 2.207 179.753 177.584 -0.062 0.000 1.175 242 A CA 1.594 53.586 52.037 -0.075 0.000 0.628 242 A CB -0.547 18.412 19.000 -0.068 0.000 0.814 242 A HN 0.574 nan 8.150 nan 0.000 0.444 243 E N -0.382 119.788 120.200 -0.050 0.000 2.110 243 E HA -0.163 4.187 4.350 0.000 0.000 0.193 243 E C 1.855 178.440 176.600 -0.025 0.000 0.988 243 E CA 1.051 57.450 56.400 -0.002 0.000 0.804 243 E CB -0.226 29.516 29.700 0.069 0.000 0.745 243 E HN 0.535 nan 8.360 nan 0.000 0.458 244 I N 0.995 121.516 120.570 -0.081 0.000 2.179 244 I HA -0.239 3.931 4.170 0.000 0.000 0.242 244 I C 2.346 178.414 176.117 -0.082 0.000 1.088 244 I CA 1.338 62.575 61.300 -0.106 0.000 1.357 244 I CB -0.938 36.896 38.000 -0.277 0.000 1.051 244 I HN 0.173 nan 8.210 nan 0.000 0.409 245 L N -0.184 120.981 121.223 -0.097 0.000 2.456 245 L HA -0.122 4.218 4.340 0.000 0.000 0.224 245 L C 2.018 178.858 176.870 -0.049 0.000 1.148 245 L CA 0.678 55.473 54.840 -0.074 0.000 0.825 245 L CB -0.301 41.714 42.059 -0.074 0.000 0.937 245 L HN 0.215 nan 8.230 nan 0.000 0.450 246 L N -0.850 120.350 121.223 -0.039 0.000 2.693 246 L HA 0.136 4.476 4.340 0.000 0.000 0.235 246 L C 0.593 177.454 176.870 -0.015 0.000 1.127 246 L CA -0.173 54.652 54.840 -0.025 0.000 0.914 246 L CB -0.037 42.010 42.059 -0.019 0.000 1.193 246 L HN 0.286 nan 8.230 nan 0.000 0.502 247 N N 0.906 119.597 118.700 -0.015 0.000 2.735 247 N HA -0.252 4.488 4.740 0.000 0.000 0.248 247 N C 0.833 176.348 175.510 0.008 0.000 1.083 247 N CA 0.834 53.883 53.050 -0.003 0.000 0.703 247 N CB -0.629 37.855 38.487 -0.005 0.000 1.005 247 N HN 0.468 nan 8.380 nan 0.000 0.550 248 Q N -1.884 117.924 119.800 0.014 0.000 2.339 248 Q HA 0.154 4.494 4.340 0.000 0.000 0.205 248 Q C -0.206 175.818 176.000 0.039 0.000 0.925 248 Q CA 0.993 56.812 55.803 0.027 0.000 0.898 248 Q CB 0.570 29.328 28.738 0.034 0.000 1.013 248 Q HN 0.367 nan 8.270 nan 0.000 0.504 249 T N 0.800 115.379 114.554 0.043 0.000 2.879 249 T HA 0.334 4.684 4.350 0.000 0.000 0.290 249 T C -0.433 174.296 174.700 0.049 0.000 0.993 249 T CA -0.547 61.587 62.100 0.056 0.000 0.975 249 T CB 2.346 71.270 68.868 0.092 0.000 0.981 249 T HN -0.168 nan 8.240 nan 0.000 0.439 250 V N 3.536 123.481 119.914 0.053 0.000 2.763 250 V HA 0.077 4.197 4.120 0.000 0.000 0.306 250 V C 0.114 176.258 176.094 0.083 0.000 1.059 250 V CA -0.343 61.998 62.300 0.068 0.000 1.138 250 V CB -0.139 31.720 31.823 0.060 0.000 0.940 250 V HN 0.803 nan 8.190 nan 0.000 0.489 251 Y N 4.953 125.251 120.300 -0.003 0.000 2.336 251 Y HA 0.483 5.033 4.550 0.000 0.000 0.331 251 Y C 0.327 176.268 175.900 0.068 0.000 1.211 251 Y CA -0.161 57.941 58.100 0.003 0.000 1.346 251 Y CB 0.884 39.318 38.460 -0.044 0.000 1.271 251 Y HN 0.953 nan 8.280 nan 0.000 0.538 252 C N 3.932 122.717 119.300 -0.858 0.000 3.241 252 C HA 0.296 4.756 4.460 0.000 0.000 0.348 252 C C 0.533 175.092 174.990 -0.718 0.000 1.180 252 C CA -0.919 57.800 59.018 -0.499 0.000 1.273 252 C CB 1.202 28.854 27.740 -0.146 0.000 1.620 252 C HN 0.863 nan 8.230 nan 0.000 0.510 253 D N 1.676 121.903 120.400 -0.288 0.000 2.158 253 D HA -0.102 4.538 4.640 0.000 0.000 0.197 253 D C 1.861 178.062 176.300 -0.165 0.000 0.995 253 D CA 2.370 56.319 54.000 -0.085 0.000 0.846 253 D CB -0.037 40.788 40.800 0.042 0.000 0.941 253 D HN 0.926 nan 8.370 nan 0.000 0.456 254 S N 0.345 115.944 115.700 -0.167 0.000 2.582 254 S HA 0.089 4.559 4.470 0.000 0.000 0.249 254 S C 1.329 175.810 174.600 -0.198 0.000 1.072 254 S CA -0.767 57.309 58.200 -0.207 0.000 1.115 254 S CB -1.267 61.866 63.200 -0.113 0.000 0.790 254 S HN 0.280 nan 8.310 nan 0.000 0.459 255 F N -0.110 119.735 119.950 -0.174 0.000 2.202 255 F HA -0.023 4.504 4.527 0.000 0.000 0.301 255 F C 1.619 177.414 175.800 -0.008 0.000 1.082 255 F CA 0.497 58.425 58.000 -0.121 0.000 1.313 255 F CB -1.102 37.786 39.000 -0.188 0.000 1.024 255 F HN 0.197 nan 8.300 nan 0.000 0.495 256 V N 1.150 120.789 119.914 -0.458 0.000 2.307 256 V HA -0.268 3.852 4.120 0.000 0.000 0.245 256 V C 2.744 178.836 176.094 -0.004 0.000 1.045 256 V CA 2.268 64.456 62.300 -0.187 0.000 1.024 256 V CB -0.797 30.817 31.823 -0.348 0.000 0.651 256 V HN 0.436 nan 8.190 nan 0.000 0.449 257 K N -0.450 119.905 120.400 -0.075 0.000 2.026 257 K HA -0.204 4.116 4.320 0.000 0.000 0.208 257 K C 2.253 178.873 176.600 0.033 0.000 1.048 257 K CA 1.640 57.917 56.287 -0.017 0.000 0.929 257 K CB -0.158 32.312 32.500 -0.051 0.000 0.713 257 K HN 0.233 nan 8.250 nan 0.000 0.439 258 M N 0.082 119.707 119.600 0.041 0.000 2.149 258 M HA -0.168 4.313 4.480 0.000 0.000 0.261 258 M C 2.113 178.465 176.300 0.087 0.000 1.064 258 M CA 1.358 56.691 55.300 0.054 0.000 1.102 258 M CB -1.057 31.581 32.600 0.063 0.000 1.369 258 M HN 0.173 nan 8.290 nan 0.000 0.408 259 F N 1.473 121.437 119.950 0.024 0.000 2.134 259 F HA -0.188 4.339 4.527 0.000 0.000 0.299 259 F C 2.105 177.915 175.800 0.018 0.000 1.097 259 F CA 1.683 59.704 58.000 0.035 0.000 1.264 259 F CB -0.110 38.928 39.000 0.063 0.000 1.001 259 F HN 0.080 nan 8.300 nan 0.000 0.479 260 K N -0.878 119.613 120.400 0.152 0.000 2.366 260 K HA -0.031 4.289 4.320 0.000 0.000 0.198 260 K C 1.394 177.972 176.600 -0.036 0.000 1.044 260 K CA 1.452 57.774 56.287 0.058 0.000 0.973 260 K CB -0.187 32.378 32.500 0.108 0.000 0.767 260 K HN 0.418 nan 8.250 nan 0.000 0.475 261 T N -1.647 112.882 114.554 -0.043 0.000 3.040 261 T HA 0.107 4.457 4.350 0.000 0.000 0.266 261 T C 0.601 175.261 174.700 -0.066 0.000 1.005 261 T CA -0.748 61.324 62.100 -0.048 0.000 0.906 261 T CB -0.008 68.844 68.868 -0.025 0.000 1.082 261 T HN 0.137 nan 8.240 nan 0.000 0.531 262 R N 0.000 120.440 120.500 -0.100 0.000 2.786 262 R HA 0.000 4.340 4.340 0.000 0.000 0.208 262 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 262 R CB 0.000 30.223 30.300 -0.128 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535