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 3luz_1_A DATA FIRST_RESID 4 DATA SEQUENCE SAVMNVMVQA AMKAGRSLVR DYGEXXXXXX XXXXXXDYVS QADRKAEKII DATA SEQUENCE FNELSKARPK FGFLMEESEE IIGEDSQHRF IVDPLDGTTN FLHGIPFFAV DATA SEQUENCE SIALESQGKI VAGVIYNPIN DELFTAERGS GAFFNDRRCR VSARRRLEDC DATA SEQUENCE VIATGMPXXX XXXXXTYLIE LRNVMAEVSG IRRFGTAALD LAYVAAGRTD DATA SEQUENCE GFWEDNLQIW DMAAGILMVR EAGGFVTDKE GGNDIFRKKN IIAGNEHIRI DATA SEQUENCE KLERALKK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.592 174.600 -0.014 0.000 1.055 4 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 4 S CB 0.000 63.206 63.200 0.011 0.000 0.593 5 A N 2.076 124.888 122.820 -0.012 0.000 1.892 5 A HA 0.001 4.324 4.320 0.006 0.000 0.218 5 A C 2.111 179.692 177.584 -0.006 0.000 1.188 5 A CA 2.217 54.243 52.037 -0.019 0.000 0.631 5 A CB -1.260 17.726 19.000 -0.024 0.000 0.822 5 A HN 1.485 nan 8.150 nan 0.000 0.447 6 V N -0.636 119.292 119.914 0.025 0.000 2.407 6 V HA -0.256 3.867 4.120 0.006 0.000 0.248 6 V C 2.490 178.636 176.094 0.087 0.000 1.055 6 V CA 2.662 65.008 62.300 0.078 0.000 1.049 6 V CB -0.377 31.531 31.823 0.142 0.000 0.662 6 V HN 0.681 nan 8.190 nan 0.000 0.455 7 M N 0.845 120.481 119.600 0.059 0.000 2.108 7 M HA -0.179 4.305 4.480 0.006 0.000 0.261 7 M C 1.784 178.082 176.300 -0.003 0.000 1.066 7 M CA 2.320 57.645 55.300 0.041 0.000 1.107 7 M CB -1.103 31.508 32.600 0.017 0.000 1.356 7 M HN 0.425 nan 8.290 nan 0.000 0.406 8 N N -0.359 118.324 118.700 -0.028 0.000 2.120 8 N HA -0.111 4.632 4.740 0.006 0.000 0.188 8 N C 1.545 177.017 175.510 -0.062 0.000 1.024 8 N CA 1.649 54.665 53.050 -0.056 0.000 0.852 8 N CB -0.331 38.119 38.487 -0.061 0.000 1.003 8 N HN 0.317 nan 8.380 nan 0.000 0.424 9 V N 0.847 120.730 119.914 -0.051 0.000 2.343 9 V HA -0.236 3.888 4.120 0.006 0.000 0.247 9 V C 2.329 178.363 176.094 -0.101 0.000 1.051 9 V CA 1.615 63.869 62.300 -0.077 0.000 1.036 9 V CB -0.420 31.360 31.823 -0.071 0.000 0.654 9 V HN 0.357 nan 8.190 nan 0.000 0.451 10 M N -1.041 118.524 119.600 -0.058 0.000 2.099 10 M HA -0.138 4.346 4.480 0.006 0.000 0.262 10 M C 2.208 178.472 176.300 -0.061 0.000 1.067 10 M CA 1.542 56.806 55.300 -0.061 0.000 1.124 10 M CB -0.463 32.169 32.600 0.052 0.000 1.353 10 M HN 0.198 nan 8.290 nan 0.000 0.410 11 V N -0.036 119.840 119.914 -0.063 0.000 2.343 11 V HA -0.286 3.837 4.120 0.006 0.000 0.247 11 V C 2.298 178.302 176.094 -0.151 0.000 1.051 11 V CA 1.827 64.061 62.300 -0.109 0.000 1.036 11 V CB -0.595 31.157 31.823 -0.118 0.000 0.654 11 V HN 0.434 nan 8.190 nan 0.000 0.451 12 Q N -0.215 119.511 119.800 -0.125 0.000 2.046 12 Q HA -0.076 4.268 4.340 0.006 0.000 0.200 12 Q C 2.292 178.228 176.000 -0.106 0.000 0.975 12 Q CA 1.932 57.663 55.803 -0.121 0.000 0.836 12 Q CB -0.712 27.966 28.738 -0.100 0.000 0.896 12 Q HN 0.639 nan 8.270 nan 0.000 0.428 13 A N 0.222 122.981 122.820 -0.102 0.000 1.908 13 A HA -0.183 4.140 4.320 0.006 0.000 0.218 13 A C 2.221 179.776 177.584 -0.049 0.000 1.181 13 A CA 2.007 53.993 52.037 -0.085 0.000 0.627 13 A CB -1.080 17.849 19.000 -0.119 0.000 0.818 13 A HN 0.424 nan 8.150 nan 0.000 0.445 14 A N -0.955 121.833 122.820 -0.053 0.000 1.930 14 A HA -0.041 4.283 4.320 0.006 0.000 0.217 14 A C 2.261 179.861 177.584 0.026 0.000 1.175 14 A CA 1.676 53.721 52.037 0.014 0.000 0.627 14 A CB -0.461 18.558 19.000 0.033 0.000 0.815 14 A HN 0.533 nan 8.150 nan 0.000 0.443 15 M N -0.441 119.063 119.600 -0.161 0.000 2.156 15 M HA -0.109 4.374 4.480 0.006 0.000 0.264 15 M C 2.717 179.022 176.300 0.008 0.000 1.067 15 M CA 1.798 56.967 55.300 -0.219 0.000 1.131 15 M CB -0.430 31.943 32.600 -0.378 0.000 1.368 15 M HN 0.496 nan 8.290 nan 0.000 0.416 16 K N 0.716 121.106 120.400 -0.016 0.000 2.026 16 K HA -0.007 4.317 4.320 0.006 0.000 0.208 16 K C 2.053 178.684 176.600 0.051 0.000 1.048 16 K CA 1.767 58.062 56.287 0.013 0.000 0.929 16 K CB -1.519 30.972 32.500 -0.014 0.000 0.713 16 K HN 0.488 nan 8.250 nan 0.000 0.439 17 A N 0.972 123.825 122.820 0.055 0.000 1.933 17 A HA 0.130 4.453 4.320 0.006 0.000 0.218 17 A C 2.815 180.475 177.584 0.127 0.000 1.175 17 A CA 1.958 54.037 52.037 0.070 0.000 0.628 17 A CB -1.176 17.860 19.000 0.060 0.000 0.814 17 A HN 0.671 nan 8.150 nan 0.000 0.444 18 G N -0.565 108.362 108.800 0.212 0.000 2.421 18 G HA2 -0.232 3.731 3.960 0.006 0.000 0.216 18 G HA3 -0.232 3.731 3.960 0.006 0.000 0.216 18 G C 1.768 176.806 174.900 0.230 0.000 1.171 18 G CA 0.881 46.156 45.100 0.292 0.000 0.775 18 G HN 0.562 nan 8.290 nan 0.000 0.543 19 R N 0.225 120.843 120.500 0.198 0.000 2.083 19 R HA -0.076 4.267 4.340 0.006 0.000 0.237 19 R C 2.924 179.306 176.300 0.136 0.000 1.137 19 R CA 1.465 57.654 56.100 0.148 0.000 0.951 19 R CB -0.667 29.694 30.300 0.102 0.000 0.851 19 R HN 0.408 nan 8.270 nan 0.000 0.434 20 S N 0.913 116.681 115.700 0.112 0.000 2.370 20 S HA -0.120 4.353 4.470 0.006 0.000 0.226 20 S C 1.994 176.680 174.600 0.142 0.000 1.033 20 S CA 1.113 59.373 58.200 0.098 0.000 1.011 20 S CB -0.157 63.078 63.200 0.058 0.000 0.852 20 S HN 0.214 nan 8.310 nan 0.000 0.457 21 L N 0.863 122.188 121.223 0.171 0.000 2.017 21 L HA -0.068 4.276 4.340 0.006 0.000 0.208 21 L C 2.537 179.680 176.870 0.455 0.000 1.073 21 L CA 1.173 56.170 54.840 0.262 0.000 0.745 21 L CB -0.708 41.498 42.059 0.244 0.000 0.894 21 L HN 0.216 nan 8.230 nan 0.000 0.432 22 V N 0.279 120.412 119.914 0.366 0.000 2.392 22 V HA -0.345 3.778 4.120 0.006 0.000 0.249 22 V C 3.233 179.506 176.094 0.298 0.000 1.059 22 V CA 2.456 64.957 62.300 0.335 0.000 1.051 22 V CB -1.281 30.660 31.823 0.197 0.000 0.658 22 V HN 0.575 nan 8.190 nan 0.000 0.455 23 R N 0.229 120.861 120.500 0.221 0.000 2.075 23 R HA -0.199 4.144 4.340 0.006 0.000 0.232 23 R C 1.914 178.312 176.300 0.164 0.000 1.126 23 R CA 2.028 58.224 56.100 0.160 0.000 0.963 23 R CB -1.219 29.150 30.300 0.115 0.000 0.858 23 R HN 0.638 nan 8.270 nan 0.000 0.435 24 D N -1.162 119.373 120.400 0.225 0.000 2.194 24 D HA -0.071 4.573 4.640 0.006 0.000 0.204 24 D C 1.648 178.071 176.300 0.205 0.000 0.964 24 D CA 1.070 55.210 54.000 0.233 0.000 0.846 24 D CB -0.467 40.513 40.800 0.300 0.000 0.962 24 D HN 0.582 nan 8.370 nan 0.000 0.490 25 Y N 1.855 122.212 120.300 0.095 0.000 2.181 25 Y HA -0.125 4.429 4.550 0.006 0.000 0.288 25 Y C 2.334 178.163 175.900 -0.119 0.000 1.146 25 Y CA 1.935 59.879 58.100 -0.260 0.000 1.164 25 Y CB -0.506 37.875 38.460 -0.131 0.000 0.982 25 Y HN -0.027 nan 8.280 nan 0.000 0.515 26 G N 0.176 109.019 108.800 0.071 0.000 2.574 26 G HA2 -0.349 3.614 3.960 0.006 0.000 0.220 26 G HA3 -0.349 3.614 3.960 0.006 0.000 0.220 26 G C 1.030 175.867 174.900 -0.106 0.000 1.173 26 G CA 1.346 46.443 45.100 -0.005 0.000 0.772 26 G HN 0.663 nan 8.290 nan 0.000 0.585 41 Y N 0.793 121.100 120.300 0.012 0.000 2.571 41 Y HA 0.438 4.991 4.550 0.006 0.000 0.294 41 Y C 2.864 178.806 175.900 0.069 0.000 1.141 41 Y CA 2.014 60.131 58.100 0.029 0.000 1.308 41 Y CB -0.380 38.094 38.460 0.023 0.000 1.002 41 Y HN 0.421 nan 8.280 nan 0.000 0.551 42 V N -1.048 118.910 119.914 0.073 0.000 2.500 42 V HA -0.187 3.936 4.120 0.006 0.000 0.243 42 V C 2.534 178.613 176.094 -0.024 0.000 1.039 42 V CA 1.918 64.281 62.300 0.105 0.000 1.053 42 V CB -0.201 31.714 31.823 0.153 0.000 0.695 42 V HN 0.629 nan 8.190 nan 0.000 0.463 43 S N 0.056 115.744 115.700 -0.021 0.000 2.370 43 S HA -0.314 4.160 4.470 0.006 0.000 0.226 43 S C 2.349 176.911 174.600 -0.063 0.000 1.033 43 S CA 2.090 60.261 58.200 -0.048 0.000 1.011 43 S CB -0.539 62.642 63.200 -0.033 0.000 0.852 43 S HN 0.766 nan 8.310 nan 0.000 0.457 44 Q N 0.937 120.714 119.800 -0.039 0.000 2.050 44 Q HA 0.081 4.424 4.340 0.006 0.000 0.202 44 Q C 2.422 178.388 176.000 -0.056 0.000 0.980 44 Q CA 1.870 57.651 55.803 -0.037 0.000 0.840 44 Q CB -1.410 27.321 28.738 -0.012 0.000 0.898 44 Q HN 0.678 nan 8.270 nan 0.000 0.424 45 A N 1.151 123.932 122.820 -0.064 0.000 1.908 45 A HA -0.222 4.101 4.320 0.006 0.000 0.218 45 A C 2.160 179.606 177.584 -0.231 0.000 1.181 45 A CA 1.902 53.859 52.037 -0.132 0.000 0.627 45 A CB -0.540 18.351 19.000 -0.181 0.000 0.818 45 A HN 0.699 nan 8.150 nan 0.000 0.445 46 D N -0.379 119.870 120.400 -0.252 0.000 2.084 46 D HA -0.166 4.478 4.640 0.006 0.000 0.196 46 D C 2.528 178.737 176.300 -0.151 0.000 0.985 46 D CA 2.045 55.908 54.000 -0.229 0.000 0.826 46 D CB -0.169 40.512 40.800 -0.198 0.000 0.978 46 D HN 0.352 nan 8.370 nan 0.000 0.456 47 R N 0.555 120.981 120.500 -0.122 0.000 2.103 47 R HA -0.200 4.143 4.340 0.006 0.000 0.242 47 R C 2.583 178.832 176.300 -0.086 0.000 1.142 47 R CA 2.933 58.971 56.100 -0.103 0.000 0.960 47 R CB -1.861 28.387 30.300 -0.088 0.000 0.858 47 R HN 0.480 nan 8.270 nan 0.000 0.439 48 K N 0.177 120.533 120.400 -0.074 0.000 2.025 48 K HA 0.320 4.643 4.320 0.006 0.000 0.207 48 K C 2.731 179.305 176.600 -0.044 0.000 1.049 48 K CA 1.784 58.041 56.287 -0.049 0.000 0.933 48 K CB -1.165 31.316 32.500 -0.031 0.000 0.714 48 K HN 0.857 nan 8.250 nan 0.000 0.438 49 A N 0.965 123.747 122.820 -0.062 0.000 1.883 49 A HA -0.222 4.101 4.320 0.006 0.000 0.217 49 A C 2.252 179.818 177.584 -0.031 0.000 1.186 49 A CA 2.145 54.156 52.037 -0.043 0.000 0.624 49 A CB -0.525 18.432 19.000 -0.072 0.000 0.822 49 A HN 0.738 nan 8.150 nan 0.000 0.444 50 E N -0.359 119.808 120.200 -0.055 0.000 2.058 50 E HA -0.241 4.113 4.350 0.006 0.000 0.194 50 E C 2.118 178.707 176.600 -0.018 0.000 0.997 50 E CA 1.628 58.000 56.400 -0.047 0.000 0.801 50 E CB -0.116 29.525 29.700 -0.099 0.000 0.746 50 E HN 0.604 nan 8.360 nan 0.000 0.450 51 K N 0.329 120.709 120.400 -0.034 0.000 2.009 51 K HA -0.186 4.137 4.320 0.006 0.000 0.210 51 K C 2.176 178.796 176.600 0.034 0.000 1.049 51 K CA 1.698 57.982 56.287 -0.005 0.000 0.929 51 K CB -0.224 32.260 32.500 -0.028 0.000 0.714 51 K HN 0.158 nan 8.250 nan 0.000 0.440 52 I N 1.062 121.636 120.570 0.007 0.000 2.151 52 I HA -0.338 3.836 4.170 0.006 0.000 0.243 52 I C 2.275 178.388 176.117 -0.007 0.000 1.080 52 I CA 1.387 62.687 61.300 -0.000 0.000 1.339 52 I CB -0.230 37.769 38.000 -0.002 0.000 1.039 52 I HN 0.214 nan 8.210 nan 0.000 0.409 53 I N -0.355 120.219 120.570 0.008 0.000 2.202 53 I HA -0.311 3.862 4.170 0.006 0.000 0.242 53 I C 2.478 178.595 176.117 0.000 0.000 1.091 53 I CA 1.433 62.733 61.300 0.001 0.000 1.368 53 I CB -0.407 37.614 38.000 0.035 0.000 1.058 53 I HN 0.138 nan 8.210 nan 0.000 0.410 54 F N 2.190 122.055 119.950 -0.141 0.000 2.095 54 F HA -0.301 4.229 4.527 0.005 0.000 0.298 54 F C 2.302 177.964 175.800 -0.229 0.000 1.104 54 F CA 2.126 59.933 58.000 -0.323 0.000 1.232 54 F CB -0.489 38.260 39.000 -0.419 0.000 0.987 54 F HN 0.060 nan 8.300 nan 0.000 0.475 55 N N 0.377 119.018 118.700 -0.098 0.000 2.069 55 N HA -0.211 4.532 4.740 0.006 0.000 0.191 55 N C 1.820 177.217 175.510 -0.187 0.000 1.031 55 N CA 1.921 54.889 53.050 -0.136 0.000 0.852 55 N CB -0.309 38.161 38.487 -0.029 0.000 1.018 55 N HN 0.294 nan 8.380 nan 0.000 0.423 56 E N 0.138 120.252 120.200 -0.143 0.000 2.051 56 E HA -0.111 4.242 4.350 0.006 0.000 0.192 56 E C 2.162 178.654 176.600 -0.180 0.000 0.991 56 E CA 0.782 57.098 56.400 -0.140 0.000 0.799 56 E CB -0.349 29.279 29.700 -0.121 0.000 0.748 56 E HN 0.465 nan 8.360 nan 0.000 0.449 57 L N 0.606 121.704 121.223 -0.209 0.000 2.131 57 L HA -0.080 4.263 4.340 0.006 0.000 0.206 57 L C 2.525 179.375 176.870 -0.033 0.000 1.087 57 L CA 0.572 55.266 54.840 -0.243 0.000 0.767 57 L CB -0.266 41.510 42.059 -0.472 0.000 0.917 57 L HN -0.001 nan 8.230 nan 0.000 0.441 58 S N 0.328 115.940 115.700 -0.146 0.000 2.353 58 S HA -0.260 4.213 4.470 0.006 0.000 0.222 58 S C 2.488 176.994 174.600 -0.155 0.000 1.035 58 S CA 2.011 60.066 58.200 -0.242 0.000 1.025 58 S CB -0.444 62.311 63.200 -0.741 0.000 0.902 58 S HN 0.500 nan 8.310 nan 0.000 0.440 59 K N 1.286 121.583 120.400 -0.172 0.000 2.063 59 K HA 0.143 4.467 4.320 0.006 0.000 0.208 59 K C 2.273 178.805 176.600 -0.113 0.000 1.048 59 K CA 1.688 57.904 56.287 -0.119 0.000 0.928 59 K CB -1.388 31.048 32.500 -0.106 0.000 0.713 59 K HN 0.463 nan 8.250 nan 0.000 0.442 60 A N 0.113 122.855 122.820 -0.130 0.000 1.929 60 A HA 0.044 4.367 4.320 0.006 0.000 0.216 60 A C 1.458 178.921 177.584 -0.202 0.000 1.176 60 A CA 0.935 52.887 52.037 -0.142 0.000 0.628 60 A CB 0.243 19.159 19.000 -0.140 0.000 0.816 60 A HN 0.338 nan 8.150 nan 0.000 0.444 61 R N -1.104 119.262 120.500 -0.223 0.000 2.644 61 R HA 0.248 4.591 4.340 0.006 0.000 0.271 61 R C -2.652 173.528 176.300 -0.201 0.000 1.687 61 R CA -1.619 54.201 56.100 -0.468 0.000 1.655 61 R CB 0.293 29.889 30.300 -1.174 0.000 1.285 61 R HN 0.225 nan 8.270 nan 0.000 0.643 62 P HA -0.093 nan 4.420 nan 0.000 0.225 62 P C 1.134 178.506 177.300 0.120 0.000 1.148 62 P CA 1.268 64.382 63.100 0.024 0.000 0.779 62 P CB 0.385 32.084 31.700 -0.001 0.000 0.780 63 K N -1.494 118.997 120.400 0.152 0.000 2.374 63 K HA 0.130 4.453 4.320 0.006 0.000 0.196 63 K C 0.429 177.264 176.600 0.393 0.000 1.023 63 K CA 0.121 56.551 56.287 0.239 0.000 1.103 63 K CB -0.919 31.700 32.500 0.199 0.000 0.848 63 K HN -0.034 nan 8.250 nan 0.000 0.528 64 F N 1.165 121.146 119.950 0.051 0.000 2.429 64 F HA 0.505 5.035 4.527 0.005 0.000 0.348 64 F C 1.561 177.379 175.800 0.029 0.000 1.109 64 F CA -1.330 56.647 58.000 -0.039 0.000 1.232 64 F CB 0.738 39.601 39.000 -0.229 0.000 1.157 64 F HN 0.194 nan 8.300 nan 0.000 0.564 65 G N 1.678 110.545 108.800 0.111 0.000 2.684 65 G HA2 0.342 4.306 3.960 0.006 0.000 0.255 65 G HA3 0.342 4.306 3.960 0.006 0.000 0.255 65 G C -1.610 173.339 174.900 0.083 0.000 1.219 65 G CA -0.225 44.969 45.100 0.158 0.000 0.901 65 G HN 0.398 nan 8.290 nan 0.000 0.548 66 F N -1.149 118.938 119.950 0.228 0.000 2.588 66 F HA 0.381 4.911 4.527 0.005 0.000 0.314 66 F C -0.483 175.419 175.800 0.171 0.000 1.134 66 F CA -0.654 57.504 58.000 0.265 0.000 0.961 66 F CB 2.473 41.688 39.000 0.358 0.000 1.239 66 F HN 0.344 nan 8.300 nan 0.000 0.448 67 L N 5.953 127.367 121.223 0.317 0.000 2.353 67 L HA 0.605 4.948 4.340 0.006 0.000 0.270 67 L C -1.073 175.925 176.870 0.214 0.000 1.003 67 L CA -0.292 54.694 54.840 0.244 0.000 0.862 67 L CB 0.499 42.694 42.059 0.226 0.000 1.221 67 L HN 0.482 nan 8.230 nan 0.000 0.430 68 M N 2.172 121.801 119.600 0.049 0.000 2.508 68 M HA 0.429 4.912 4.480 0.006 0.000 0.327 68 M C 0.031 175.917 176.300 -0.691 0.000 1.160 68 M CA -0.762 54.442 55.300 -0.160 0.000 0.980 68 M CB 1.728 34.282 32.600 -0.078 0.000 1.693 68 M HN 0.519 nan 8.290 nan 0.000 0.452 69 E N 1.877 121.378 120.200 -1.164 0.000 2.708 69 E HA -0.003 4.350 4.350 0.006 0.000 0.260 69 E C 0.350 176.363 176.600 -0.979 0.000 0.937 69 E CA 1.256 56.497 56.400 -1.933 0.000 0.953 69 E CB 0.372 29.358 29.700 -1.191 0.000 0.915 69 E HN 0.831 nan 8.360 nan 0.000 0.487 70 E N 1.687 121.388 120.200 -0.832 0.000 2.199 70 E HA -0.220 4.134 4.350 0.006 0.000 0.208 70 E C -0.497 175.971 176.600 -0.221 0.000 1.310 70 E CA 1.189 57.430 56.400 -0.266 0.000 0.709 70 E CB -1.789 27.834 29.700 -0.127 0.000 1.127 70 E HN 0.475 nan 8.360 nan 0.000 0.354 71 S N -1.147 114.419 115.700 -0.222 0.000 2.543 71 S HA 0.460 4.934 4.470 0.006 0.000 0.273 71 S C -0.768 173.774 174.600 -0.097 0.000 1.152 71 S CA 0.043 58.141 58.200 -0.169 0.000 0.910 71 S CB 1.602 64.668 63.200 -0.222 0.000 1.105 71 S HN 0.722 nan 8.310 nan 0.000 0.465 72 E N 2.409 122.570 120.200 -0.066 0.000 2.415 72 E HA 0.019 4.372 4.350 0.006 0.000 0.263 72 E C 0.021 176.627 176.600 0.011 0.000 0.995 72 E CA 0.089 56.479 56.400 -0.017 0.000 0.915 72 E CB 0.459 30.148 29.700 -0.018 0.000 0.951 72 E HN 0.637 nan 8.360 nan 0.000 0.449 73 E N 3.980 124.214 120.200 0.055 0.000 2.414 73 E HA -0.006 4.348 4.350 0.006 0.000 0.263 73 E C -0.618 176.047 176.600 0.108 0.000 1.000 73 E CA -0.035 56.425 56.400 0.099 0.000 0.914 73 E CB 0.507 30.269 29.700 0.104 0.000 0.948 73 E HN 0.424 nan 8.360 nan 0.000 0.444 74 I N 6.246 126.923 120.570 0.179 0.000 2.307 74 I HA 0.192 4.365 4.170 0.006 0.000 0.289 74 I C 0.013 176.255 176.117 0.208 0.000 1.021 74 I CA -0.403 61.022 61.300 0.208 0.000 1.224 74 I CB 0.874 39.060 38.000 0.311 0.000 1.376 74 I HN 0.438 nan 8.210 nan 0.000 0.470 75 I N 5.926 126.579 120.570 0.139 0.000 2.517 75 I HA 0.166 4.340 4.170 0.006 0.000 0.285 75 I C 1.220 177.416 176.117 0.132 0.000 1.106 75 I CA 0.157 61.521 61.300 0.106 0.000 1.402 75 I CB 0.514 38.555 38.000 0.068 0.000 1.399 75 I HN 0.624 nan 8.210 nan 0.000 0.535 76 G N 4.077 112.952 108.800 0.126 0.000 2.537 76 G HA2 0.085 4.048 3.960 0.006 0.000 0.273 76 G HA3 0.085 4.048 3.960 0.006 0.000 0.273 76 G C 0.660 175.626 174.900 0.111 0.000 1.189 76 G CA -0.386 44.807 45.100 0.155 0.000 0.881 76 G HN 0.807 nan 8.290 nan 0.000 0.535 77 E N -0.408 119.866 120.200 0.123 0.000 2.085 77 E HA -0.168 4.186 4.350 0.006 0.000 0.194 77 E C 0.284 176.934 176.600 0.083 0.000 0.994 77 E CA 0.732 57.189 56.400 0.094 0.000 0.801 77 E CB 0.084 29.841 29.700 0.094 0.000 0.743 77 E HN 0.407 nan 8.360 nan 0.000 0.453 78 D N 0.448 120.916 120.400 0.113 0.000 2.470 78 D HA -0.015 4.629 4.640 0.006 0.000 0.226 78 D C 0.804 177.109 176.300 0.008 0.000 1.196 78 D CA 0.195 54.249 54.000 0.090 0.000 0.979 78 D CB 0.548 41.450 40.800 0.170 0.000 1.059 78 D HN 0.146 nan 8.370 nan 0.000 0.515 79 S N 2.691 118.382 115.700 -0.014 0.000 2.465 79 S HA -0.202 4.272 4.470 0.006 0.000 0.241 79 S C 1.348 175.864 174.600 -0.140 0.000 1.000 79 S CA 0.762 58.931 58.200 -0.051 0.000 0.964 79 S CB 0.039 63.220 63.200 -0.033 0.000 0.763 79 S HN 0.376 nan 8.310 nan 0.000 0.512 80 Q N 0.637 120.299 119.800 -0.230 0.000 2.392 80 Q HA 0.222 4.566 4.340 0.006 0.000 0.203 80 Q C -0.238 175.308 176.000 -0.757 0.000 0.917 80 Q CA 0.467 56.011 55.803 -0.432 0.000 0.939 80 Q CB 0.062 28.535 28.738 -0.441 0.000 1.063 80 Q HN 0.750 nan 8.270 nan 0.000 0.516 81 H N 0.957 119.731 119.070 -0.492 0.000 2.547 81 H HA 0.498 5.057 4.556 0.005 0.000 0.342 81 H C -0.047 174.863 175.328 -0.698 0.000 1.048 81 H CA -0.437 55.110 56.048 -0.835 0.000 1.204 81 H CB 1.428 30.119 29.762 -1.786 0.000 1.493 81 H HN 0.047 nan 8.280 nan 0.000 0.511 82 R N 1.629 121.846 120.500 -0.472 0.000 2.651 82 R HA 0.435 4.778 4.340 0.006 0.000 0.278 82 R C -1.730 174.336 176.300 -0.390 0.000 1.010 82 R CA -0.786 55.101 56.100 -0.355 0.000 0.896 82 R CB 1.219 31.427 30.300 -0.154 0.000 1.211 82 R HN 0.066 nan 8.270 nan 0.000 0.456 83 F N 2.273 122.061 119.950 -0.270 0.000 2.384 83 F HA 0.480 5.011 4.527 0.006 0.000 0.338 83 F C 0.400 176.170 175.800 -0.050 0.000 1.103 83 F CA -0.641 57.242 58.000 -0.194 0.000 1.157 83 F CB 1.252 40.021 39.000 -0.385 0.000 1.167 83 F HN 0.277 nan 8.300 nan 0.000 0.529 84 I N 3.844 124.564 120.570 0.250 0.000 2.410 84 I HA 0.442 4.615 4.170 0.006 0.000 0.286 84 I C -1.213 175.064 176.117 0.266 0.000 1.009 84 I CA -0.699 60.738 61.300 0.229 0.000 1.111 84 I CB 1.597 39.680 38.000 0.140 0.000 1.262 84 I HN 0.167 nan 8.210 nan 0.000 0.443 85 V N 4.478 124.553 119.914 0.270 0.000 2.709 85 V HA 0.403 4.526 4.120 0.006 0.000 0.308 85 V C -0.904 175.272 176.094 0.136 0.000 1.062 85 V CA -0.555 61.869 62.300 0.206 0.000 0.901 85 V CB 2.399 34.340 31.823 0.198 0.000 1.003 85 V HN 0.604 nan 8.190 nan 0.000 0.425 86 D N 5.782 126.269 120.400 0.146 0.000 2.446 86 D HA 0.423 5.067 4.640 0.006 0.000 0.251 86 D C -1.708 174.622 176.300 0.050 0.000 1.137 86 D CA -2.060 51.990 54.000 0.084 0.000 0.890 86 D CB 2.528 43.468 40.800 0.234 0.000 1.071 86 D HN 0.192 nan 8.370 nan 0.000 0.528 87 P HA -0.021 nan 4.420 nan 0.000 0.220 87 P C 0.187 177.473 177.300 -0.023 0.000 1.148 87 P CA 0.335 63.426 63.100 -0.015 0.000 0.803 87 P CB 0.496 32.158 31.700 -0.063 0.000 0.782 88 L N 0.148 121.347 121.223 -0.039 0.000 2.620 88 L HA 0.454 4.797 4.340 0.006 0.000 0.261 88 L C -1.734 175.147 176.870 0.018 0.000 0.978 88 L CA -1.156 53.654 54.840 -0.050 0.000 0.897 88 L CB 1.377 43.296 42.059 -0.234 0.000 1.207 88 L HN -0.329 nan 8.230 nan 0.000 0.425 89 D N 4.147 124.599 120.400 0.087 0.000 2.317 89 D HA 0.643 5.286 4.640 0.006 0.000 0.234 89 D C 0.817 177.206 176.300 0.148 0.000 1.112 89 D CA 0.843 54.911 54.000 0.114 0.000 0.840 89 D CB 1.163 42.022 40.800 0.099 0.000 1.078 89 D HN 1.000 nan 8.370 nan 0.000 0.486 90 G N 2.676 111.568 108.800 0.154 0.000 2.309 90 G HA2 -0.232 3.731 3.960 0.006 0.000 0.183 90 G HA3 -0.232 3.731 3.960 0.006 0.000 0.183 90 G C 0.970 175.994 174.900 0.207 0.000 1.063 90 G CA 0.132 45.361 45.100 0.215 0.000 0.768 90 G HN 0.531 nan 8.290 nan 0.000 0.490 91 T N 0.370 115.001 114.554 0.128 0.000 2.746 91 T HA -0.121 4.233 4.350 0.006 0.000 0.267 91 T C 2.626 177.441 174.700 0.192 0.000 1.039 91 T CA 2.301 64.459 62.100 0.096 0.000 1.142 91 T CB -0.253 68.642 68.868 0.045 0.000 0.866 91 T HN 0.470 nan 8.240 nan 0.000 0.444 92 T N 2.529 117.191 114.554 0.180 0.000 2.708 92 T HA -0.112 4.242 4.350 0.006 0.000 0.266 92 T C 2.064 176.924 174.700 0.267 0.000 1.037 92 T CA 1.077 63.307 62.100 0.216 0.000 1.146 92 T CB -0.441 68.500 68.868 0.121 0.000 0.865 92 T HN 0.289 nan 8.240 nan 0.000 0.435 93 N N 0.986 119.828 118.700 0.236 0.000 2.061 93 N HA -0.086 4.658 4.740 0.006 0.000 0.193 93 N C 1.495 177.208 175.510 0.338 0.000 1.030 93 N CA 1.072 54.298 53.050 0.292 0.000 0.856 93 N CB -0.772 37.934 38.487 0.365 0.000 1.023 93 N HN 0.378 nan 8.380 nan 0.000 0.424 94 F N 1.454 121.466 119.950 0.103 0.000 2.091 94 F HA -0.198 4.335 4.527 0.010 0.000 0.299 94 F C 2.164 177.983 175.800 0.031 0.000 1.103 94 F CA 0.987 58.921 58.000 -0.111 0.000 1.228 94 F CB -0.414 38.304 39.000 -0.470 0.000 0.984 94 F HN 0.038 nan 8.300 nan 0.000 0.477 95 L N 0.045 121.431 121.223 0.270 0.000 2.042 95 L HA -0.263 4.080 4.340 0.006 0.000 0.210 95 L C 2.191 179.042 176.870 -0.030 0.000 1.076 95 L CA 2.121 57.036 54.840 0.126 0.000 0.749 95 L CB -1.381 40.772 42.059 0.156 0.000 0.893 95 L HN 0.289 nan 8.230 nan 0.000 0.432 96 H N -0.715 118.368 119.070 0.021 0.000 2.548 96 H HA 0.212 4.770 4.556 0.003 0.000 0.268 96 H C 1.451 176.774 175.328 -0.008 0.000 0.975 96 H CA 0.714 56.770 56.048 0.013 0.000 1.195 96 H CB 0.212 30.008 29.762 0.056 0.000 1.397 96 H HN 0.581 nan 8.280 nan 0.000 0.572 97 G N 1.412 110.267 108.800 0.090 0.000 2.132 97 G HA2 -0.243 3.720 3.960 0.006 0.000 0.234 97 G HA3 -0.243 3.720 3.960 0.006 0.000 0.234 97 G C 0.145 175.274 174.900 0.382 0.000 0.989 97 G CA -0.060 45.093 45.100 0.088 0.000 0.676 97 G HN 0.274 nan 8.290 nan 0.000 0.522 98 I N 1.756 122.552 120.570 0.377 0.000 2.379 98 I HA 0.248 4.421 4.170 0.006 0.000 0.290 98 I C -1.617 174.744 176.117 0.407 0.000 1.063 98 I CA -2.151 59.350 61.300 0.334 0.000 1.351 98 I CB 1.376 39.533 38.000 0.263 0.000 1.410 98 I HN -0.132 nan 8.210 nan 0.000 0.505 99 P HA 0.126 nan 4.420 nan 0.000 0.220 99 P C -0.624 176.671 177.300 -0.008 0.000 1.778 99 P CA 0.200 63.319 63.100 0.032 0.000 0.912 99 P CB -0.517 31.182 31.700 -0.002 0.000 1.861 100 F N 3.160 123.071 119.950 -0.066 0.000 2.810 100 F HA 0.480 5.010 4.527 0.005 0.000 0.373 100 F C -0.851 174.966 175.800 0.029 0.000 1.174 100 F CA -0.936 56.967 58.000 -0.162 0.000 1.141 100 F CB 0.708 39.643 39.000 -0.107 0.000 1.420 100 F HN -0.060 nan 8.300 nan 0.000 0.518 101 F N 1.751 121.532 119.950 -0.282 0.000 2.858 101 F HA 0.928 5.457 4.527 0.003 0.000 0.319 101 F C -1.307 174.357 175.800 -0.227 0.000 1.166 101 F CA -1.278 56.632 58.000 -0.151 0.000 0.899 101 F CB 0.792 39.826 39.000 0.057 0.000 1.332 101 F HN 0.400 nan 8.300 nan 0.000 0.461 102 A N 0.369 123.254 122.820 0.108 0.000 2.601 102 A HA 0.758 5.081 4.320 0.006 0.000 0.291 102 A C -2.247 175.398 177.584 0.102 0.000 1.075 102 A CA -0.814 51.211 52.037 -0.020 0.000 0.671 102 A CB 1.395 20.328 19.000 -0.113 0.000 1.277 102 A HN 1.105 nan 8.150 nan 0.000 0.417 103 V N 0.801 120.784 119.914 0.115 0.000 2.483 103 V HA 0.778 4.901 4.120 0.006 0.000 0.295 103 V C 0.237 176.420 176.094 0.148 0.000 1.035 103 V CA -0.301 62.082 62.300 0.139 0.000 0.896 103 V CB 1.686 33.614 31.823 0.175 0.000 0.986 103 V HN 1.006 nan 8.190 nan 0.000 0.447 104 S N 5.134 120.916 115.700 0.137 0.000 2.594 104 S HA 0.786 5.259 4.470 0.006 0.000 0.296 104 S C -1.110 173.584 174.600 0.156 0.000 1.124 104 S CA -0.490 57.800 58.200 0.150 0.000 1.011 104 S CB 0.722 64.012 63.200 0.150 0.000 1.016 104 S HN 0.535 nan 8.310 nan 0.000 0.485 105 I N 3.491 124.156 120.570 0.158 0.000 2.533 105 I HA 0.689 4.862 4.170 0.006 0.000 0.290 105 I C -0.145 176.092 176.117 0.200 0.000 1.056 105 I CA -0.815 60.588 61.300 0.172 0.000 1.057 105 I CB 2.024 40.093 38.000 0.114 0.000 1.240 105 I HN 0.725 nan 8.210 nan 0.000 0.423 106 A N 5.666 128.624 122.820 0.230 0.000 2.380 106 A HA 0.879 5.202 4.320 0.006 0.000 0.315 106 A C -1.467 176.264 177.584 0.245 0.000 1.101 106 A CA -0.548 51.612 52.037 0.205 0.000 0.771 106 A CB 1.853 20.948 19.000 0.158 0.000 1.287 106 A HN 0.601 nan 8.150 nan 0.000 0.436 107 L N 0.665 121.991 121.223 0.171 0.000 2.313 107 L HA 0.579 4.923 4.340 0.006 0.000 0.283 107 L C -0.183 176.667 176.870 -0.033 0.000 1.013 107 L CA -0.050 54.803 54.840 0.023 0.000 0.816 107 L CB 1.453 43.526 42.059 0.025 0.000 1.236 107 L HN 0.770 nan 8.230 nan 0.000 0.419 108 E N 3.106 123.233 120.200 -0.122 0.000 2.133 108 E HA 0.499 4.852 4.350 0.006 0.000 0.274 108 E C -1.286 175.193 176.600 -0.201 0.000 0.930 108 E CA -0.383 55.947 56.400 -0.117 0.000 0.770 108 E CB 1.103 30.733 29.700 -0.117 0.000 1.104 108 E HN 0.739 nan 8.360 nan 0.000 0.403 109 S N 3.562 119.165 115.700 -0.163 0.000 2.552 109 S HA 0.144 4.617 4.470 0.006 0.000 0.314 109 S C -0.644 173.797 174.600 -0.266 0.000 1.099 109 S CA -0.646 57.379 58.200 -0.292 0.000 1.070 109 S CB 1.505 64.659 63.200 -0.076 0.000 0.998 109 S HN 0.657 nan 8.310 nan 0.000 0.474 110 Q N 1.373 120.952 119.800 -0.369 0.000 2.453 110 Q HA -0.197 4.146 4.340 0.006 0.000 0.294 110 Q C 0.977 176.899 176.000 -0.130 0.000 1.295 110 Q CA 1.197 56.865 55.803 -0.225 0.000 0.853 110 Q CB -1.921 26.717 28.738 -0.167 0.000 1.193 110 Q HN 1.473 nan 8.270 nan 0.000 0.461 111 G N -1.550 107.176 108.800 -0.124 0.000 2.184 111 G HA2 -0.373 3.590 3.960 0.006 0.000 0.264 111 G HA3 -0.373 3.590 3.960 0.006 0.000 0.264 111 G C 0.044 174.940 174.900 -0.007 0.000 0.975 111 G CA 0.506 45.574 45.100 -0.054 0.000 0.642 111 G HN 0.304 nan 8.290 nan 0.000 0.536 112 K N 0.341 120.726 120.400 -0.026 0.000 2.292 112 K HA 0.536 4.859 4.320 0.006 0.000 0.257 112 K C 0.311 176.923 176.600 0.020 0.000 0.940 112 K CA -1.169 55.130 56.287 0.019 0.000 0.811 112 K CB 1.520 34.026 32.500 0.011 0.000 1.120 112 K HN 0.023 nan 8.250 nan 0.000 0.428 113 I N 4.146 124.758 120.570 0.071 0.000 2.668 113 I HA -0.082 4.091 4.170 0.006 0.000 0.285 113 I C 1.338 177.493 176.117 0.062 0.000 1.168 113 I CA 0.568 61.913 61.300 0.076 0.000 1.424 113 I CB 0.379 38.459 38.000 0.134 0.000 1.377 113 I HN 0.544 nan 8.210 nan 0.000 0.560 114 V N 3.206 123.153 119.914 0.055 0.000 3.612 114 V HA 0.681 4.804 4.120 0.006 0.000 0.268 114 V C 0.491 176.633 176.094 0.081 0.000 1.365 114 V CA 0.354 62.689 62.300 0.059 0.000 1.044 114 V CB 0.438 32.289 31.823 0.047 0.000 0.820 114 V HN 0.741 nan 8.190 nan 0.000 0.444 115 A N -0.618 122.261 122.820 0.098 0.000 2.594 115 A HA 0.937 5.261 4.320 0.006 0.000 0.295 115 A C -0.308 177.361 177.584 0.143 0.000 1.071 115 A CA -0.052 52.058 52.037 0.121 0.000 0.685 115 A CB 1.532 20.608 19.000 0.128 0.000 1.285 115 A HN 1.296 nan 8.150 nan 0.000 0.405 116 G N -0.494 108.396 108.800 0.149 0.000 2.746 116 G HA2 0.732 4.695 3.960 0.006 0.000 0.297 116 G HA3 0.732 4.695 3.960 0.006 0.000 0.297 116 G C -1.127 173.873 174.900 0.166 0.000 1.426 116 G CA 0.130 45.327 45.100 0.161 0.000 0.989 116 G HN 2.024 nan 8.290 nan 0.000 0.520 117 V N -0.703 119.312 119.914 0.167 0.000 2.638 117 V HA 0.846 4.969 4.120 0.006 0.000 0.306 117 V C -0.658 175.557 176.094 0.201 0.000 1.052 117 V CA -1.090 61.316 62.300 0.176 0.000 0.885 117 V CB 1.528 33.423 31.823 0.120 0.000 0.999 117 V HN 0.682 nan 8.190 nan 0.000 0.424 118 I N 5.393 126.125 120.570 0.270 0.000 2.447 118 I HA 0.490 4.664 4.170 0.006 0.000 0.287 118 I C -1.537 174.824 176.117 0.406 0.000 1.023 118 I CA -0.650 60.816 61.300 0.277 0.000 1.083 118 I CB 2.111 40.233 38.000 0.202 0.000 1.245 118 I HN 0.800 nan 8.210 nan 0.000 0.434 119 Y N 7.096 127.480 120.300 0.140 0.000 2.338 119 Y HA 0.411 4.965 4.550 0.007 0.000 0.328 119 Y C -0.495 175.421 175.900 0.027 0.000 0.965 119 Y CA -1.352 56.803 58.100 0.092 0.000 1.208 119 Y CB 1.075 39.561 38.460 0.043 0.000 1.132 119 Y HN 0.506 nan 8.280 nan 0.000 0.469 120 N N 8.707 127.202 118.700 -0.343 0.000 2.469 120 N HA 0.239 4.983 4.740 0.006 0.000 0.239 120 N C -2.163 172.756 175.510 -0.986 0.000 1.053 120 N CA -2.363 50.331 53.050 -0.593 0.000 0.937 120 N CB 1.440 39.677 38.487 -0.416 0.000 1.163 120 N HN 0.410 nan 8.380 nan 0.000 0.509 121 P HA -0.041 nan 4.420 nan 0.000 0.229 121 P C 1.345 178.369 177.300 -0.459 0.000 1.160 121 P CA 0.466 63.040 63.100 -0.877 0.000 0.777 121 P CB 0.655 32.160 31.700 -0.324 0.000 0.814 122 I N 0.446 120.688 120.570 -0.546 0.000 2.333 122 I HA -0.073 4.100 4.170 0.006 0.000 0.246 122 I C 1.545 177.516 176.117 -0.243 0.000 1.106 122 I CA 1.192 62.261 61.300 -0.386 0.000 1.411 122 I CB -1.119 36.565 38.000 -0.527 0.000 1.082 122 I HN 0.016 nan 8.210 nan 0.000 0.420 123 N N 0.530 119.076 118.700 -0.256 0.000 2.336 123 N HA -0.060 4.683 4.740 0.006 0.000 0.189 123 N C -0.151 175.315 175.510 -0.073 0.000 1.113 123 N CA 0.223 53.207 53.050 -0.110 0.000 0.858 123 N CB -0.050 38.408 38.487 -0.047 0.000 0.970 123 N HN 0.188 nan 8.380 nan 0.000 0.471 124 D N 1.622 121.937 120.400 -0.142 0.000 2.697 124 D HA -0.171 4.472 4.640 0.006 0.000 0.238 124 D C -0.877 175.447 176.300 0.040 0.000 1.152 124 D CA 0.892 54.881 54.000 -0.018 0.000 0.666 124 D CB -0.984 39.843 40.800 0.045 0.000 1.037 124 D HN 0.440 nan 8.370 nan 0.000 0.423 125 E N 0.444 120.635 120.200 -0.016 0.000 2.114 125 E HA 0.373 4.727 4.350 0.006 0.000 0.266 125 E C -0.203 176.431 176.600 0.056 0.000 0.896 125 E CA -0.859 55.571 56.400 0.050 0.000 0.750 125 E CB 1.604 31.424 29.700 0.201 0.000 1.121 125 E HN 0.087 nan 8.360 nan 0.000 0.413 126 L N 4.476 125.657 121.223 -0.070 0.000 2.272 126 L HA 0.457 4.800 4.340 0.006 0.000 0.289 126 L C -1.604 175.134 176.870 -0.219 0.000 1.032 126 L CA -0.226 54.626 54.840 0.020 0.000 0.810 126 L CB 0.222 42.249 42.059 -0.054 0.000 1.205 126 L HN 0.332 nan 8.230 nan 0.000 0.422 127 F N 3.069 123.170 119.950 0.253 0.000 2.444 127 F HA 0.690 5.220 4.527 0.005 0.000 0.342 127 F C 0.471 176.380 175.800 0.183 0.000 1.121 127 F CA -0.467 57.678 58.000 0.243 0.000 0.997 127 F CB 2.020 41.148 39.000 0.214 0.000 1.130 127 F HN 0.531 nan 8.300 nan 0.000 0.454 128 T N 0.296 115.052 114.554 0.336 0.000 2.909 128 T HA 0.945 5.298 4.350 0.006 0.000 0.299 128 T C -0.951 173.933 174.700 0.306 0.000 1.073 128 T CA -0.894 61.360 62.100 0.257 0.000 0.999 128 T CB 1.990 70.948 68.868 0.150 0.000 1.098 128 T HN 0.924 nan 8.240 nan 0.000 0.477 129 A N 1.638 124.602 122.820 0.240 0.000 2.594 129 A HA 0.804 5.127 4.320 0.006 0.000 0.295 129 A C -1.112 176.578 177.584 0.177 0.000 1.071 129 A CA -0.931 51.246 52.037 0.232 0.000 0.685 129 A CB 1.584 20.685 19.000 0.169 0.000 1.285 129 A HN 0.883 nan 8.150 nan 0.000 0.405 130 E N 0.379 120.681 120.200 0.170 0.000 2.312 130 E HA 0.399 4.752 4.350 0.006 0.000 0.267 130 E C -0.584 176.077 176.600 0.102 0.000 0.894 130 E CA -1.056 55.417 56.400 0.122 0.000 0.773 130 E CB 2.341 32.105 29.700 0.108 0.000 1.241 130 E HN 0.644 nan 8.360 nan 0.000 0.432 131 R N 0.524 121.071 120.500 0.079 0.000 2.502 131 R HA 0.093 4.436 4.340 0.006 0.000 0.292 131 R C 0.791 177.124 176.300 0.054 0.000 0.998 131 R CA 1.578 57.713 56.100 0.058 0.000 1.056 131 R CB -0.233 30.096 30.300 0.048 0.000 0.939 131 R HN 0.832 nan 8.270 nan 0.000 0.411 132 G N 2.221 111.046 108.800 0.043 0.000 2.205 132 G HA2 -0.380 3.584 3.960 0.006 0.000 0.261 132 G HA3 -0.380 3.584 3.960 0.006 0.000 0.261 132 G C 0.625 175.558 174.900 0.055 0.000 0.980 132 G CA 0.720 45.844 45.100 0.039 0.000 0.632 132 G HN 0.767 nan 8.290 nan 0.000 0.533 133 S N 0.054 115.807 115.700 0.088 0.000 2.524 133 S HA 0.516 4.990 4.470 0.006 0.000 0.215 133 S C 1.568 176.254 174.600 0.143 0.000 0.986 133 S CA 1.231 59.520 58.200 0.147 0.000 0.911 133 S CB 0.466 63.791 63.200 0.208 0.000 0.805 133 S HN 2.534 nan 8.310 nan 0.000 0.501 134 G N 0.583 109.413 108.800 0.049 0.000 2.756 134 G HA2 0.312 4.275 3.960 0.006 0.000 0.678 134 G HA3 0.312 4.275 3.960 0.006 0.000 0.678 134 G C -0.268 174.599 174.900 -0.055 0.000 1.349 134 G CA -0.572 44.481 45.100 -0.078 0.000 0.847 134 G HN 1.340 nan 8.290 nan 0.000 0.548 135 A N -0.326 122.402 122.820 -0.154 0.000 2.312 135 A HA 0.916 5.239 4.320 0.006 0.000 0.328 135 A C -0.678 176.778 177.584 -0.213 0.000 1.158 135 A CA -0.378 51.653 52.037 -0.012 0.000 0.821 135 A CB 0.821 19.856 19.000 0.059 0.000 1.170 135 A HN 1.278 nan 8.150 nan 0.000 0.490 136 F N 0.487 120.517 119.950 0.133 0.000 2.532 136 F HA 0.564 5.094 4.527 0.005 0.000 0.321 136 F C -0.524 175.380 175.800 0.175 0.000 1.089 136 F CA -0.591 57.477 58.000 0.114 0.000 0.926 136 F CB 2.062 41.085 39.000 0.039 0.000 1.168 136 F HN 0.528 nan 8.300 nan 0.000 0.459 137 F N 4.258 124.289 119.950 0.136 0.000 2.375 137 F HA 0.437 4.967 4.527 0.005 0.000 0.361 137 F C 0.095 175.847 175.800 -0.080 0.000 1.117 137 F CA -1.283 56.660 58.000 -0.093 0.000 1.037 137 F CB 0.447 39.396 39.000 -0.085 0.000 1.192 137 F HN 0.517 nan 8.300 nan 0.000 0.452 138 N N 4.971 123.257 118.700 -0.689 0.000 2.678 138 N HA -0.266 4.477 4.740 0.006 0.000 0.268 138 N C 0.528 175.878 175.510 -0.267 0.000 1.010 138 N CA 1.831 54.557 53.050 -0.540 0.000 0.784 138 N CB -1.692 36.327 38.487 -0.781 0.000 0.905 138 N HN 1.117 nan 8.380 nan 0.000 0.552 139 D N -4.736 115.608 120.400 -0.094 0.000 2.946 139 D HA -0.194 4.449 4.640 0.006 0.000 0.202 139 D C 0.444 176.840 176.300 0.160 0.000 1.068 139 D CA 2.358 56.332 54.000 -0.043 0.000 1.011 139 D CB -1.922 38.804 40.800 -0.123 0.000 1.105 139 D HN 1.104 nan 8.370 nan 0.000 0.425 140 R N 0.181 120.798 120.500 0.195 0.000 2.589 140 R HA 0.740 5.083 4.340 0.006 0.000 0.293 140 R C 0.551 176.976 176.300 0.209 0.000 0.963 140 R CA -0.317 55.917 56.100 0.225 0.000 0.905 140 R CB 0.617 30.976 30.300 0.098 0.000 1.144 140 R HN 0.547 nan 8.270 nan 0.000 0.459 141 R N 0.886 121.366 120.500 -0.034 0.000 2.537 141 R HA 0.071 4.415 4.340 0.006 0.000 0.281 141 R C 0.277 176.504 176.300 -0.122 0.000 0.988 141 R CA 0.265 56.120 56.100 -0.408 0.000 1.077 141 R CB -0.349 29.725 30.300 -0.377 0.000 0.932 141 R HN 0.927 nan 8.270 nan 0.000 0.409 142 C N -0.182 119.059 119.300 -0.098 0.000 2.562 142 C HA 0.980 5.443 4.460 0.006 0.000 0.332 142 C C 0.286 175.259 174.990 -0.027 0.000 1.201 142 C CA -0.901 58.129 59.018 0.020 0.000 1.803 142 C CB 1.641 29.474 27.740 0.154 0.000 2.328 142 C HN 0.920 nan 8.230 nan 0.000 0.500 143 R N 0.641 121.138 120.500 -0.006 0.000 2.698 143 R HA 0.851 5.194 4.340 0.006 0.000 0.275 143 R C -0.310 175.992 176.300 0.004 0.000 1.001 143 R CA 0.087 56.180 56.100 -0.013 0.000 0.896 143 R CB 0.053 30.344 30.300 -0.014 0.000 1.218 143 R HN 2.415 nan 8.270 nan 0.000 0.462 144 V N 0.380 120.300 119.914 0.011 0.000 3.178 144 V HA 0.436 4.559 4.120 0.006 0.000 0.306 144 V C 1.018 177.134 176.094 0.036 0.000 1.107 144 V CA 0.058 62.377 62.300 0.032 0.000 1.195 144 V CB 0.905 32.761 31.823 0.056 0.000 0.993 144 V HN 1.664 nan 8.190 nan 0.000 0.493 145 S N 2.651 118.376 115.700 0.042 0.000 2.576 145 S HA 0.452 4.925 4.470 0.006 0.000 0.272 145 S C 0.850 175.478 174.600 0.047 0.000 1.352 145 S CA -0.074 58.148 58.200 0.037 0.000 1.021 145 S CB 1.009 64.233 63.200 0.041 0.000 0.887 145 S HN 2.046 nan 8.310 nan 0.000 0.542 146 A N 1.986 124.821 122.820 0.025 0.000 2.387 146 A HA 0.288 4.612 4.320 0.006 0.000 0.234 146 A C 0.891 178.458 177.584 -0.029 0.000 1.253 146 A CA -0.573 51.469 52.037 0.009 0.000 0.894 146 A CB -0.221 18.778 19.000 -0.001 0.000 0.963 146 A HN 0.808 nan 8.150 nan 0.000 0.508 147 R N 0.257 120.753 120.500 -0.007 0.000 2.623 147 R HA 0.208 4.551 4.340 0.006 0.000 0.271 147 R C 0.354 176.621 176.300 -0.056 0.000 1.043 147 R CA 0.103 56.189 56.100 -0.023 0.000 1.083 147 R CB 0.447 30.753 30.300 0.009 0.000 0.974 147 R HN 0.353 nan 8.270 nan 0.000 0.436 148 R N 1.835 122.279 120.500 -0.093 0.000 2.419 148 R HA 0.145 4.488 4.340 0.006 0.000 0.235 148 R C 0.121 176.402 176.300 -0.032 0.000 0.899 148 R CA 0.085 56.102 56.100 -0.138 0.000 1.048 148 R CB 0.753 30.878 30.300 -0.292 0.000 1.182 148 R HN 0.444 nan 8.270 nan 0.000 0.544 149 R N 0.752 121.241 120.500 -0.018 0.000 2.599 149 R HA 0.345 4.689 4.340 0.006 0.000 0.295 149 R C 0.958 177.263 176.300 0.008 0.000 0.963 149 R CA -0.550 55.549 56.100 -0.002 0.000 0.883 149 R CB 1.874 32.169 30.300 -0.009 0.000 1.171 149 R HN -0.111 nan 8.270 nan 0.000 0.450 150 L N 1.968 123.197 121.223 0.009 0.000 2.079 150 L HA -0.251 4.093 4.340 0.006 0.000 0.210 150 L C 2.268 179.144 176.870 0.010 0.000 1.081 150 L CA 1.853 56.700 54.840 0.011 0.000 0.752 150 L CB -0.354 41.700 42.059 -0.007 0.000 0.896 150 L HN 0.763 nan 8.230 nan 0.000 0.433 151 E N -0.646 119.555 120.200 0.002 0.000 2.338 151 E HA -0.211 4.142 4.350 0.006 0.000 0.197 151 E C 0.720 177.324 176.600 0.007 0.000 1.007 151 E CA 1.181 57.582 56.400 0.002 0.000 0.849 151 E CB -0.148 29.550 29.700 -0.004 0.000 0.774 151 E HN 0.474 nan 8.360 nan 0.000 0.506 152 D N 0.201 120.607 120.400 0.009 0.000 2.339 152 D HA 0.088 4.732 4.640 0.006 0.000 0.217 152 D C -0.191 176.123 176.300 0.023 0.000 1.050 152 D CA 0.045 54.052 54.000 0.012 0.000 0.856 152 D CB 0.074 40.876 40.800 0.004 0.000 0.922 152 D HN 0.150 nan 8.370 nan 0.000 0.518 153 C N 0.638 119.957 119.300 0.032 0.000 2.391 153 C HA 0.521 4.984 4.460 0.006 0.000 0.339 153 C C 0.376 175.403 174.990 0.061 0.000 1.205 153 C CA -0.752 58.297 59.018 0.051 0.000 1.937 153 C CB 2.080 29.856 27.740 0.060 0.000 2.341 153 C HN -0.063 nan 8.230 nan 0.000 0.516 154 V N 5.110 125.071 119.914 0.078 0.000 2.347 154 V HA 0.424 4.548 4.120 0.006 0.000 0.280 154 V C -0.203 175.969 176.094 0.129 0.000 1.021 154 V CA -0.175 62.180 62.300 0.091 0.000 0.847 154 V CB 0.892 32.770 31.823 0.091 0.000 0.990 154 V HN 0.592 nan 8.190 nan 0.000 0.444 155 I N 4.202 124.859 120.570 0.144 0.000 2.404 155 I HA 0.671 4.844 4.170 0.006 0.000 0.293 155 I C 0.488 176.719 176.117 0.190 0.000 0.992 155 I CA -0.411 61.021 61.300 0.220 0.000 1.149 155 I CB 1.653 39.831 38.000 0.297 0.000 1.315 155 I HN 0.640 nan 8.210 nan 0.000 0.446 156 A N 4.444 127.412 122.820 0.245 0.000 2.295 156 A HA 0.836 5.159 4.320 0.006 0.000 0.318 156 A C 0.015 177.676 177.584 0.127 0.000 1.134 156 A CA -0.328 51.822 52.037 0.190 0.000 0.827 156 A CB 1.555 20.748 19.000 0.320 0.000 1.136 156 A HN 0.754 nan 8.150 nan 0.000 0.493 157 T N -0.913 113.585 114.554 -0.093 0.000 2.731 157 T HA 0.702 5.055 4.350 0.006 0.000 0.300 157 T C -0.391 174.178 174.700 -0.219 0.000 1.283 157 T CA 0.188 61.963 62.100 -0.542 0.000 1.005 157 T CB 1.579 69.686 68.868 -1.267 0.000 1.420 157 T HN 1.740 nan 8.240 nan 0.000 0.503 158 G N 1.068 109.651 108.800 -0.362 0.000 2.660 158 G HA2 0.616 4.579 3.960 0.006 0.000 0.294 158 G HA3 0.616 4.579 3.960 0.006 0.000 0.294 158 G C -1.107 173.572 174.900 -0.369 0.000 1.369 158 G CA -0.878 44.107 45.100 -0.191 0.000 0.912 158 G HN 0.767 nan 8.290 nan 0.000 0.479 159 M N 2.217 121.628 119.600 -0.315 0.000 2.242 159 M HA 0.283 4.766 4.480 0.006 0.000 0.344 159 M C -1.449 174.560 176.300 -0.485 0.000 1.140 159 M CA -1.199 53.790 55.300 -0.518 0.000 1.160 159 M CB 1.012 33.463 32.600 -0.250 0.000 1.491 159 M HN 0.379 nan 8.290 nan 0.000 0.459 170 Y N 2.790 123.122 120.300 0.053 0.000 2.181 170 Y HA 0.212 4.764 4.550 0.005 0.000 0.288 170 Y C 1.880 177.838 175.900 0.097 0.000 1.146 170 Y CA 1.851 60.007 58.100 0.094 0.000 1.164 170 Y CB -0.455 38.049 38.460 0.075 0.000 0.982 170 Y HN 0.383 nan 8.280 nan 0.000 0.515 171 L N -0.607 120.601 121.223 -0.025 0.000 2.131 171 L HA -0.230 4.113 4.340 0.006 0.000 0.210 171 L C 2.176 178.978 176.870 -0.114 0.000 1.092 171 L CA 0.622 55.401 54.840 -0.102 0.000 0.759 171 L CB -0.664 41.392 42.059 -0.005 0.000 0.903 171 L HN 0.193 nan 8.230 nan 0.000 0.435 172 I N -0.002 120.525 120.570 -0.072 0.000 2.202 172 I HA -0.187 3.986 4.170 0.006 0.000 0.242 172 I C 2.441 178.486 176.117 -0.119 0.000 1.091 172 I CA 1.361 62.616 61.300 -0.074 0.000 1.368 172 I CB -1.275 36.698 38.000 -0.046 0.000 1.058 172 I HN 0.331 nan 8.210 nan 0.000 0.410 173 E N 0.796 120.915 120.200 -0.135 0.000 2.058 173 E HA -0.251 4.102 4.350 0.006 0.000 0.194 173 E C 2.216 178.672 176.600 -0.241 0.000 0.997 173 E CA 1.141 57.417 56.400 -0.208 0.000 0.801 173 E CB -0.292 29.337 29.700 -0.118 0.000 0.746 173 E HN 0.211 nan 8.360 nan 0.000 0.450 174 L N 1.702 122.790 121.223 -0.225 0.000 1.989 174 L HA -0.222 4.122 4.340 0.006 0.000 0.211 174 L C 2.437 179.251 176.870 -0.093 0.000 1.071 174 L CA 1.844 56.606 54.840 -0.130 0.000 0.749 174 L CB -0.577 41.283 42.059 -0.331 0.000 0.890 174 L HN 0.015 nan 8.230 nan 0.000 0.431 175 R N -0.500 119.934 120.500 -0.110 0.000 2.096 175 R HA -0.238 4.106 4.340 0.006 0.000 0.240 175 R C 2.028 178.274 176.300 -0.090 0.000 1.139 175 R CA 2.070 58.121 56.100 -0.080 0.000 0.952 175 R CB -0.527 29.730 30.300 -0.071 0.000 0.854 175 R HN 0.482 nan 8.270 nan 0.000 0.436 176 N N 0.201 118.825 118.700 -0.126 0.000 2.069 176 N HA -0.141 4.602 4.740 0.006 0.000 0.191 176 N C 1.849 177.268 175.510 -0.151 0.000 1.031 176 N CA 1.624 54.589 53.050 -0.141 0.000 0.852 176 N CB -0.410 37.970 38.487 -0.179 0.000 1.018 176 N HN 0.104 nan 8.380 nan 0.000 0.423 177 V N 1.221 121.014 119.914 -0.201 0.000 2.379 177 V HA -0.093 4.030 4.120 0.006 0.000 0.245 177 V C 2.372 178.430 176.094 -0.060 0.000 1.044 177 V CA 1.077 63.267 62.300 -0.183 0.000 1.036 177 V CB -0.418 31.207 31.823 -0.330 0.000 0.664 177 V HN 0.255 nan 8.190 nan 0.000 0.453 178 M N 0.239 119.822 119.600 -0.027 0.000 2.144 178 M HA -0.211 4.273 4.480 0.006 0.000 0.260 178 M C 2.112 178.401 176.300 -0.019 0.000 1.067 178 M CA 2.159 57.456 55.300 -0.004 0.000 1.095 178 M CB -0.291 32.304 32.600 -0.008 0.000 1.365 178 M HN 0.365 nan 8.290 nan 0.000 0.406 179 A N -0.292 122.506 122.820 -0.037 0.000 1.972 179 A HA -0.153 4.171 4.320 0.006 0.000 0.219 179 A C 1.911 179.477 177.584 -0.030 0.000 1.169 179 A CA 1.706 53.723 52.037 -0.034 0.000 0.635 179 A CB -0.465 18.509 19.000 -0.044 0.000 0.810 179 A HN 0.570 nan 8.150 nan 0.000 0.446 180 E N -0.581 119.598 120.200 -0.036 0.000 2.307 180 E HA 0.098 4.451 4.350 0.006 0.000 0.195 180 E C 0.829 177.420 176.600 -0.015 0.000 0.975 180 E CA 0.758 57.139 56.400 -0.032 0.000 0.878 180 E CB 0.085 29.755 29.700 -0.050 0.000 0.845 180 E HN 0.543 nan 8.360 nan 0.000 0.488 181 V N -1.234 118.677 119.914 -0.004 0.000 2.966 181 V HA 0.362 4.485 4.120 0.006 0.000 0.317 181 V C 1.423 177.527 176.094 0.016 0.000 1.070 181 V CA -0.287 62.022 62.300 0.015 0.000 1.008 181 V CB 1.702 33.548 31.823 0.039 0.000 1.070 181 V HN -0.072 nan 8.190 nan 0.000 0.457 182 S N 1.793 117.506 115.700 0.021 0.000 2.383 182 S HA 0.239 4.712 4.470 0.006 0.000 0.227 182 S C 0.790 175.403 174.600 0.021 0.000 1.026 182 S CA 1.241 59.453 58.200 0.019 0.000 0.981 182 S CB -0.646 62.567 63.200 0.022 0.000 0.818 182 S HN 1.793 nan 8.310 nan 0.000 0.472 183 G N -0.028 108.791 108.800 0.031 0.000 2.632 183 G HA2 0.514 4.477 3.960 0.006 0.000 0.292 183 G HA3 0.514 4.477 3.960 0.006 0.000 0.292 183 G C -1.633 173.287 174.900 0.033 0.000 1.465 183 G CA -0.703 44.411 45.100 0.023 0.000 0.824 183 G HN 0.153 nan 8.290 nan 0.000 0.509 184 I N 0.885 121.460 120.570 0.009 0.000 2.493 184 I HA 0.600 4.773 4.170 0.006 0.000 0.298 184 I C -0.390 175.665 176.117 -0.102 0.000 0.998 184 I CA -0.873 60.428 61.300 0.002 0.000 1.137 184 I CB 1.958 39.969 38.000 0.018 0.000 1.310 184 I HN 0.311 nan 8.210 nan 0.000 0.445 185 R N 4.031 124.419 120.500 -0.187 0.000 2.740 185 R HA 0.540 4.883 4.340 0.006 0.000 0.282 185 R C -0.568 175.434 176.300 -0.496 0.000 0.969 185 R CA -0.959 54.848 56.100 -0.488 0.000 0.918 185 R CB 2.334 32.155 30.300 -0.798 0.000 1.175 185 R HN 0.553 nan 8.270 nan 0.000 0.464 186 R N 2.182 122.335 120.500 -0.579 0.000 2.487 186 R HA 0.278 4.622 4.340 0.006 0.000 0.288 186 R C -0.317 175.771 176.300 -0.353 0.000 1.394 186 R CA -0.064 55.826 56.100 -0.350 0.000 1.155 186 R CB 0.127 30.318 30.300 -0.181 0.000 1.156 186 R HN 0.430 nan 8.270 nan 0.000 0.553 187 F N 1.344 121.239 119.950 -0.091 0.000 2.619 187 F HA 0.328 4.857 4.527 0.004 0.000 0.293 187 F C 1.864 177.656 175.800 -0.013 0.000 1.119 187 F CA 0.722 58.613 58.000 -0.182 0.000 1.445 187 F CB 0.762 39.545 39.000 -0.362 0.000 1.119 187 F HN 0.783 nan 8.300 nan 0.000 0.573 188 G N 0.848 109.764 108.800 0.193 0.000 2.130 188 G HA2 -0.180 3.784 3.960 0.006 0.000 0.216 188 G HA3 -0.180 3.784 3.960 0.006 0.000 0.216 188 G C 0.162 175.176 174.900 0.191 0.000 0.999 188 G CA 0.215 45.410 45.100 0.159 0.000 0.686 188 G HN 0.527 nan 8.290 nan 0.000 0.515 189 T N -3.856 110.818 114.554 0.200 0.000 2.901 189 T HA 0.912 5.266 4.350 0.006 0.000 0.293 189 T C 0.776 175.503 174.700 0.045 0.000 1.084 189 T CA 0.161 62.335 62.100 0.124 0.000 1.008 189 T CB 2.095 71.005 68.868 0.070 0.000 1.170 189 T HN 1.337 nan 8.240 nan 0.000 0.509 190 A N 0.439 123.259 122.820 -0.000 0.000 2.016 190 A HA 0.743 5.066 4.320 0.006 0.000 0.202 190 A C 2.316 179.774 177.584 -0.211 0.000 1.632 190 A CA 0.719 52.719 52.037 -0.063 0.000 0.891 190 A CB -1.112 17.947 19.000 0.098 0.000 1.103 190 A HN 1.173 nan 8.150 nan 0.000 0.547 191 A N -0.307 122.461 122.820 -0.086 0.000 1.898 191 A HA 0.010 4.334 4.320 0.006 0.000 0.216 191 A C 2.041 179.506 177.584 -0.198 0.000 1.181 191 A CA 1.766 53.750 52.037 -0.088 0.000 0.620 191 A CB -0.633 18.374 19.000 0.013 0.000 0.819 191 A HN 0.489 nan 8.150 nan 0.000 0.442 192 L N 0.251 121.326 121.223 -0.247 0.000 2.046 192 L HA -0.169 4.174 4.340 0.006 0.000 0.208 192 L C 1.788 178.380 176.870 -0.463 0.000 1.077 192 L CA 2.101 56.692 54.840 -0.415 0.000 0.747 192 L CB -0.816 40.878 42.059 -0.608 0.000 0.896 192 L HN 0.368 nan 8.230 nan 0.000 0.432 193 D N -0.790 119.366 120.400 -0.407 0.000 2.123 193 D HA -0.195 4.448 4.640 0.006 0.000 0.196 193 D C 2.332 178.356 176.300 -0.460 0.000 0.992 193 D CA 1.368 55.091 54.000 -0.462 0.000 0.833 193 D CB -0.016 40.218 40.800 -0.943 0.000 0.954 193 D HN 0.321 nan 8.370 nan 0.000 0.455 194 L N 0.749 121.671 121.223 -0.501 0.000 2.046 194 L HA -0.163 4.180 4.340 0.006 0.000 0.208 194 L C 2.641 179.395 176.870 -0.195 0.000 1.077 194 L CA 1.107 55.790 54.840 -0.262 0.000 0.747 194 L CB -0.388 41.577 42.059 -0.158 0.000 0.896 194 L HN -0.040 nan 8.230 nan 0.000 0.432 195 A N -0.672 121.962 122.820 -0.310 0.000 1.883 195 A HA -0.270 4.054 4.320 0.006 0.000 0.217 195 A C 2.101 179.375 177.584 -0.516 0.000 1.186 195 A CA 1.697 53.375 52.037 -0.598 0.000 0.624 195 A CB -0.916 17.372 19.000 -1.187 0.000 0.822 195 A HN 0.353 nan 8.150 nan 0.000 0.444 196 Y N -0.187 119.787 120.300 -0.543 0.000 2.165 196 Y HA -0.158 4.395 4.550 0.005 0.000 0.286 196 Y C 2.692 178.508 175.900 -0.140 0.000 1.155 196 Y CA 1.040 58.967 58.100 -0.289 0.000 1.164 196 Y CB -0.814 37.565 38.460 -0.135 0.000 0.978 196 Y HN 0.102 nan 8.280 nan 0.000 0.513 197 V N -0.560 119.380 119.914 0.043 0.000 2.358 197 V HA -0.282 3.841 4.120 0.006 0.000 0.246 197 V C 2.501 178.604 176.094 0.015 0.000 1.047 197 V CA 1.566 63.902 62.300 0.060 0.000 1.035 197 V CB -1.327 30.557 31.823 0.101 0.000 0.658 197 V HN 0.418 nan 8.190 nan 0.000 0.452 198 A N -0.018 122.787 122.820 -0.024 0.000 1.933 198 A HA -0.061 4.262 4.320 0.006 0.000 0.218 198 A C 2.241 179.829 177.584 0.007 0.000 1.175 198 A CA 1.871 53.904 52.037 -0.007 0.000 0.628 198 A CB -0.560 18.438 19.000 -0.004 0.000 0.814 198 A HN 0.584 nan 8.150 nan 0.000 0.444 199 A N -1.919 120.883 122.820 -0.030 0.000 2.238 199 A HA 0.412 4.735 4.320 0.006 0.000 0.208 199 A C 1.753 179.296 177.584 -0.070 0.000 1.177 199 A CA 1.182 53.209 52.037 -0.017 0.000 0.804 199 A CB -0.877 18.100 19.000 -0.039 0.000 0.823 199 A HN 1.892 nan 8.150 nan 0.000 0.482 200 G N -0.776 107.995 108.800 -0.049 0.000 2.136 200 G HA2 -0.277 3.686 3.960 0.006 0.000 0.242 200 G HA3 -0.277 3.686 3.960 0.006 0.000 0.242 200 G C 0.961 175.829 174.900 -0.053 0.000 0.989 200 G CA 0.595 45.678 45.100 -0.029 0.000 0.682 200 G HN 0.524 nan 8.290 nan 0.000 0.522 201 R N -0.129 120.306 120.500 -0.109 0.000 2.100 201 R HA 0.144 4.487 4.340 0.006 0.000 0.220 201 R C 1.669 177.987 176.300 0.030 0.000 1.091 201 R CA 1.566 57.582 56.100 -0.139 0.000 0.986 201 R CB 0.020 30.045 30.300 -0.458 0.000 0.888 201 R HN 0.627 nan 8.270 nan 0.000 0.444 202 T N -2.631 111.987 114.554 0.108 0.000 2.942 202 T HA 0.240 4.594 4.350 0.006 0.000 0.289 202 T C 0.139 174.917 174.700 0.130 0.000 1.044 202 T CA -0.998 61.202 62.100 0.166 0.000 1.023 202 T CB 2.146 71.173 68.868 0.264 0.000 1.123 202 T HN -0.148 nan 8.240 nan 0.000 0.512 203 D N 0.042 120.524 120.400 0.137 0.000 2.367 203 D HA 0.301 4.944 4.640 0.006 0.000 0.207 203 D C 0.964 177.358 176.300 0.157 0.000 1.034 203 D CA 0.475 54.549 54.000 0.123 0.000 0.861 203 D CB 0.616 41.475 40.800 0.099 0.000 0.943 203 D HN 0.887 nan 8.370 nan 0.000 0.515 204 G N 0.117 109.041 108.800 0.206 0.000 2.506 204 G HA2 0.426 4.389 3.960 0.006 0.000 0.292 204 G HA3 0.426 4.389 3.960 0.006 0.000 0.292 204 G C -2.232 172.895 174.900 0.379 0.000 1.425 204 G CA -0.795 44.459 45.100 0.257 0.000 0.788 204 G HN -0.004 nan 8.290 nan 0.000 0.490 205 F N -0.013 120.063 119.950 0.210 0.000 2.628 205 F HA 0.769 5.299 4.527 0.005 0.000 0.309 205 F C -1.797 174.194 175.800 0.318 0.000 1.108 205 F CA -1.317 56.807 58.000 0.206 0.000 0.971 205 F CB 1.773 40.846 39.000 0.122 0.000 1.279 205 F HN 0.888 nan 8.300 nan 0.000 0.441 206 W N 5.699 126.564 121.300 -0.725 0.000 3.217 206 W HA 0.779 5.443 4.660 0.006 0.000 0.323 206 W C -2.123 173.847 176.519 -0.916 0.000 1.216 206 W CA -0.835 56.101 57.345 -0.682 0.000 1.194 206 W CB 1.334 30.645 29.460 -0.249 0.000 1.397 206 W HN 0.860 nan 8.180 nan 0.000 0.537 207 E N 2.204 121.979 120.200 -0.709 0.000 2.390 207 E HA 0.339 4.692 4.350 0.006 0.000 0.280 207 E C -1.840 174.658 176.600 -0.170 0.000 0.992 207 E CA -0.553 55.505 56.400 -0.569 0.000 0.790 207 E CB 2.270 31.682 29.700 -0.479 0.000 1.248 207 E HN 0.514 nan 8.360 nan 0.000 0.447 208 D N 0.803 121.120 120.400 -0.138 0.000 2.326 208 D HA 0.353 4.996 4.640 0.006 0.000 0.248 208 D C -0.726 175.530 176.300 -0.074 0.000 1.001 208 D CA -0.076 53.890 54.000 -0.057 0.000 0.961 208 D CB 0.949 41.740 40.800 -0.015 0.000 1.183 208 D HN 0.512 nan 8.370 nan 0.000 0.502 209 N N 0.483 119.159 118.700 -0.040 0.000 2.738 209 N HA -0.174 4.570 4.740 0.006 0.000 0.249 209 N C -1.596 173.893 175.510 -0.035 0.000 1.047 209 N CA 0.151 53.179 53.050 -0.037 0.000 0.707 209 N CB -0.858 37.603 38.487 -0.042 0.000 0.937 209 N HN 0.211 nan 8.380 nan 0.000 0.545 210 L N 0.957 122.163 121.223 -0.029 0.000 2.325 210 L HA 0.476 4.819 4.340 0.006 0.000 0.279 210 L C 0.556 177.358 176.870 -0.114 0.000 1.054 210 L CA -0.253 54.570 54.840 -0.028 0.000 0.804 210 L CB 1.540 43.622 42.059 0.038 0.000 1.200 210 L HN 0.173 nan 8.230 nan 0.000 0.436 211 Q N 2.555 122.200 119.800 -0.258 0.000 2.256 211 Q HA 0.227 4.570 4.340 0.006 0.000 0.232 211 Q C 1.215 176.836 176.000 -0.632 0.000 0.965 211 Q CA -0.435 54.984 55.803 -0.639 0.000 0.908 211 Q CB 0.916 28.913 28.738 -1.234 0.000 1.209 211 Q HN 0.494 nan 8.270 nan 0.000 0.489 212 I N -0.349 119.781 120.570 -0.734 0.000 2.194 212 I HA -0.280 3.893 4.170 0.006 0.000 0.246 212 I C 1.963 177.902 176.117 -0.296 0.000 1.093 212 I CA 1.561 62.583 61.300 -0.464 0.000 1.355 212 I CB -0.609 37.047 38.000 -0.573 0.000 1.046 212 I HN 0.733 nan 8.210 nan 0.000 0.413 213 W N 0.505 121.808 121.300 0.005 0.000 2.595 213 W HA 0.047 4.710 4.660 0.005 0.000 0.257 213 W C 1.471 178.031 176.519 0.069 0.000 1.267 213 W CA 0.301 57.667 57.345 0.034 0.000 1.300 213 W CB -1.258 28.228 29.460 0.042 0.000 1.120 213 W HN -0.010 nan 8.180 nan 0.000 0.618 214 D N 0.654 121.042 120.400 -0.018 0.000 2.224 214 D HA -0.087 4.556 4.640 0.006 0.000 0.205 214 D C 1.963 178.331 176.300 0.113 0.000 0.965 214 D CA 1.473 55.538 54.000 0.108 0.000 0.852 214 D CB -0.144 40.678 40.800 0.037 0.000 0.947 214 D HN 0.353 nan 8.370 nan 0.000 0.494 215 M N -0.565 119.107 119.600 0.121 0.000 2.564 215 M HA 0.177 4.660 4.480 0.006 0.000 0.254 215 M C 2.078 178.518 176.300 0.233 0.000 1.299 215 M CA 0.057 55.468 55.300 0.185 0.000 1.143 215 M CB 0.603 33.354 32.600 0.251 0.000 1.427 215 M HN -0.125 nan 8.290 nan 0.000 0.538 216 A N 1.079 124.046 122.820 0.245 0.000 1.873 216 A HA -0.171 4.152 4.320 0.006 0.000 0.218 216 A C 2.248 179.953 177.584 0.201 0.000 1.193 216 A CA 2.444 54.636 52.037 0.258 0.000 0.629 216 A CB -1.019 18.045 19.000 0.106 0.000 0.826 216 A HN 0.483 nan 8.150 nan 0.000 0.447 217 A N -0.891 122.028 122.820 0.166 0.000 1.898 217 A HA 0.188 4.511 4.320 0.006 0.000 0.216 217 A C 2.432 180.090 177.584 0.123 0.000 1.181 217 A CA 1.819 53.945 52.037 0.149 0.000 0.620 217 A CB -1.378 17.714 19.000 0.153 0.000 0.819 217 A HN 0.828 nan 8.150 nan 0.000 0.442 218 G N -0.121 108.740 108.800 0.101 0.000 2.432 218 G HA2 -0.167 3.797 3.960 0.006 0.000 0.219 218 G HA3 -0.167 3.797 3.960 0.006 0.000 0.219 218 G C 1.483 176.424 174.900 0.067 0.000 1.135 218 G CA 1.124 46.256 45.100 0.054 0.000 0.767 218 G HN 0.479 nan 8.290 nan 0.000 0.550 219 I N -0.184 120.447 120.570 0.102 0.000 2.286 219 I HA -0.050 4.123 4.170 0.006 0.000 0.245 219 I C 2.516 178.669 176.117 0.060 0.000 1.104 219 I CA 0.403 61.752 61.300 0.081 0.000 1.397 219 I CB -0.116 37.936 38.000 0.086 0.000 1.072 219 I HN 0.188 nan 8.210 nan 0.000 0.417 220 L N 0.224 121.497 121.223 0.084 0.000 2.042 220 L HA -0.241 4.102 4.340 0.006 0.000 0.210 220 L C 2.436 179.339 176.870 0.055 0.000 1.076 220 L CA 1.871 56.753 54.840 0.069 0.000 0.749 220 L CB -0.473 41.645 42.059 0.097 0.000 0.893 220 L HN 0.160 nan 8.230 nan 0.000 0.432 221 M N -1.271 118.373 119.600 0.073 0.000 2.073 221 M HA -0.206 4.277 4.480 0.006 0.000 0.258 221 M C 2.062 178.381 176.300 0.031 0.000 1.070 221 M CA 2.119 57.463 55.300 0.073 0.000 1.103 221 M CB -0.472 32.175 32.600 0.079 0.000 1.321 221 M HN 0.155 nan 8.290 nan 0.000 0.405 222 V N -0.216 119.707 119.914 0.016 0.000 2.295 222 V HA -0.300 3.823 4.120 0.006 0.000 0.246 222 V C 2.352 178.411 176.094 -0.059 0.000 1.049 222 V CA 2.126 64.424 62.300 -0.003 0.000 1.024 222 V CB -0.699 31.140 31.823 0.027 0.000 0.648 222 V HN 0.448 nan 8.190 nan 0.000 0.447 223 R N -0.246 120.209 120.500 -0.075 0.000 2.081 223 R HA -0.124 4.220 4.340 0.006 0.000 0.235 223 R C 2.295 178.509 176.300 -0.143 0.000 1.131 223 R CA 1.319 57.320 56.100 -0.164 0.000 0.960 223 R CB -0.301 29.927 30.300 -0.120 0.000 0.856 223 R HN 0.478 nan 8.270 nan 0.000 0.436 224 E N 0.360 120.522 120.200 -0.063 0.000 2.268 224 E HA -0.103 4.251 4.350 0.006 0.000 0.195 224 E C 1.491 178.051 176.600 -0.067 0.000 0.995 224 E CA 0.960 57.332 56.400 -0.047 0.000 0.836 224 E CB 0.044 29.750 29.700 0.010 0.000 0.763 224 E HN 0.328 nan 8.360 nan 0.000 0.491 225 A N -0.065 122.719 122.820 -0.061 0.000 2.251 225 A HA 0.311 4.634 4.320 0.006 0.000 0.209 225 A C 1.584 179.126 177.584 -0.069 0.000 1.187 225 A CA 0.900 52.904 52.037 -0.056 0.000 0.823 225 A CB -0.093 18.897 19.000 -0.017 0.000 0.846 225 A HN 0.244 nan 8.150 nan 0.000 0.486 226 G N -2.047 106.679 108.800 -0.123 0.000 2.141 226 G HA2 -0.011 3.953 3.960 0.006 0.000 0.231 226 G HA3 -0.011 3.953 3.960 0.006 0.000 0.231 226 G C 0.652 175.424 174.900 -0.212 0.000 0.984 226 G CA 0.277 45.282 45.100 -0.158 0.000 0.660 226 G HN 1.296 nan 8.290 nan 0.000 0.525 227 G N -1.071 107.601 108.800 -0.214 0.000 2.557 227 G HA2 0.761 4.724 3.960 0.006 0.000 0.302 227 G HA3 0.761 4.724 3.960 0.006 0.000 0.302 227 G C -0.685 173.950 174.900 -0.442 0.000 1.311 227 G CA -1.051 43.975 45.100 -0.124 0.000 1.030 227 G HN 0.360 nan 8.290 nan 0.000 0.509 228 F N -1.635 118.337 119.950 0.036 0.000 2.576 228 F HA 0.589 5.119 4.527 0.005 0.000 0.313 228 F C -0.221 175.599 175.800 0.034 0.000 1.078 228 F CA -0.802 57.212 58.000 0.023 0.000 0.921 228 F CB 2.810 41.814 39.000 0.006 0.000 1.232 228 F HN 0.228 nan 8.300 nan 0.000 0.459 229 V N 1.265 121.287 119.914 0.181 0.000 2.569 229 V HA 0.683 4.806 4.120 0.006 0.000 0.301 229 V C -0.482 175.657 176.094 0.075 0.000 1.044 229 V CA -0.725 61.642 62.300 0.112 0.000 0.874 229 V CB 1.792 33.651 31.823 0.061 0.000 1.002 229 V HN 0.906 nan 8.190 nan 0.000 0.424 230 T N -0.170 114.420 114.554 0.060 0.000 2.907 230 T HA 0.689 5.042 4.350 0.006 0.000 0.290 230 T C -0.508 174.192 174.700 -0.001 0.000 1.066 230 T CA -0.851 61.258 62.100 0.015 0.000 1.012 230 T CB 1.926 70.803 68.868 0.015 0.000 1.184 230 T HN 0.707 nan 8.240 nan 0.000 0.522 231 D N 0.133 120.518 120.400 -0.026 0.000 2.369 231 D HA 0.201 4.844 4.640 0.006 0.000 0.241 231 D C 1.094 177.393 176.300 -0.001 0.000 1.271 231 D CA -0.623 53.367 54.000 -0.018 0.000 0.942 231 D CB 0.649 41.431 40.800 -0.030 0.000 1.129 231 D HN 0.594 nan 8.370 nan 0.000 0.476 232 K N -0.974 119.431 120.400 0.009 0.000 2.152 232 K HA -0.158 4.165 4.320 0.006 0.000 0.206 232 K C 1.193 177.781 176.600 -0.019 0.000 1.048 232 K CA 1.256 57.546 56.287 0.005 0.000 0.933 232 K CB -0.027 32.489 32.500 0.027 0.000 0.721 232 K HN 0.369 nan 8.250 nan 0.000 0.447 233 E N -0.890 119.300 120.200 -0.017 0.000 2.494 233 E HA 0.056 4.410 4.350 0.006 0.000 0.193 233 E C 0.681 177.264 176.600 -0.029 0.000 1.074 233 E CA 0.528 56.913 56.400 -0.025 0.000 0.867 233 E CB 0.463 30.152 29.700 -0.019 0.000 0.924 233 E HN 0.426 nan 8.360 nan 0.000 0.502 234 G N -0.564 108.220 108.800 -0.027 0.000 2.162 234 G HA2 -0.245 3.719 3.960 0.006 0.000 0.260 234 G HA3 -0.245 3.719 3.960 0.006 0.000 0.260 234 G C 0.640 175.525 174.900 -0.025 0.000 0.976 234 G CA 0.074 45.157 45.100 -0.028 0.000 0.655 234 G HN 0.566 nan 8.290 nan 0.000 0.533 235 G N -0.755 108.031 108.800 -0.024 0.000 2.702 235 G HA2 0.483 4.446 3.960 0.006 0.000 0.254 235 G HA3 0.483 4.446 3.960 0.006 0.000 0.254 235 G C 0.376 175.257 174.900 -0.032 0.000 1.380 235 G CA 0.309 45.394 45.100 -0.025 0.000 1.042 235 G HN 0.366 nan 8.290 nan 0.000 0.557 236 N N -0.098 118.578 118.700 -0.041 0.000 2.338 236 N HA 0.141 4.884 4.740 0.006 0.000 0.251 236 N C -0.411 175.040 175.510 -0.099 0.000 1.199 236 N CA -0.266 52.743 53.050 -0.070 0.000 0.879 236 N CB 0.389 38.845 38.487 -0.051 0.000 1.159 236 N HN 0.266 nan 8.380 nan 0.000 0.514 237 D N 0.762 121.115 120.400 -0.078 0.000 3.071 237 D HA 0.167 4.810 4.640 0.006 0.000 0.259 237 D C 1.561 177.804 176.300 -0.094 0.000 1.331 237 D CA -0.162 53.797 54.000 -0.069 0.000 0.861 237 D CB 0.543 41.326 40.800 -0.028 0.000 1.059 237 D HN 0.364 nan 8.370 nan 0.000 0.486 238 I N -0.155 120.294 120.570 -0.202 0.000 2.099 238 I HA -0.309 3.865 4.170 0.006 0.000 0.239 238 I C 1.949 177.986 176.117 -0.133 0.000 1.066 238 I CA 1.264 62.425 61.300 -0.232 0.000 1.324 238 I CB -0.195 37.553 38.000 -0.421 0.000 1.037 238 I HN 0.037 nan 8.210 nan 0.000 0.401 239 F N 0.702 120.639 119.950 -0.021 0.000 2.171 239 F HA -0.164 4.366 4.527 0.005 0.000 0.300 239 F C 2.658 178.428 175.800 -0.050 0.000 1.090 239 F CA 1.340 59.311 58.000 -0.048 0.000 1.293 239 F CB -0.989 37.986 39.000 -0.042 0.000 1.013 239 F HN -0.010 nan 8.300 nan 0.000 0.486 240 R N 0.970 121.544 120.500 0.124 0.000 2.057 240 R HA -0.070 4.273 4.340 0.006 0.000 0.229 240 R C 1.911 178.229 176.300 0.029 0.000 1.136 240 R CA 1.478 57.614 56.100 0.061 0.000 0.952 240 R CB -0.216 30.109 30.300 0.042 0.000 0.848 240 R HN 0.092 nan 8.270 nan 0.000 0.430 241 K N 0.403 120.811 120.400 0.012 0.000 2.432 241 K HA 0.009 4.332 4.320 0.006 0.000 0.196 241 K C 0.067 176.671 176.600 0.006 0.000 1.038 241 K CA 0.567 56.857 56.287 0.005 0.000 0.986 241 K CB 0.272 32.770 32.500 -0.004 0.000 0.782 241 K HN 0.130 nan 8.250 nan 0.000 0.485 242 K N 0.945 121.352 120.400 0.011 0.000 3.088 242 K HA -0.218 4.105 4.320 0.006 0.000 0.273 242 K C -0.729 175.873 176.600 0.003 0.000 1.111 242 K CA 1.076 57.365 56.287 0.004 0.000 0.803 242 K CB -1.518 30.973 32.500 -0.016 0.000 1.226 242 K HN 0.506 nan 8.250 nan 0.000 0.485 243 N N 0.076 118.780 118.700 0.007 0.000 2.647 243 N HA 0.781 5.525 4.740 0.006 0.000 0.266 243 N C -1.179 174.342 175.510 0.018 0.000 1.373 243 N CA -1.069 51.989 53.050 0.014 0.000 0.807 243 N CB 1.671 40.175 38.487 0.028 0.000 1.513 243 N HN 0.082 nan 8.380 nan 0.000 0.505 244 I N -0.544 120.046 120.570 0.033 0.000 2.787 244 I HA 0.525 4.698 4.170 0.006 0.000 0.294 244 I C -1.878 174.285 176.117 0.076 0.000 1.365 244 I CA -0.823 60.510 61.300 0.054 0.000 1.029 244 I CB 1.525 39.591 38.000 0.110 0.000 1.313 244 I HN 0.625 nan 8.210 nan 0.000 0.431 245 I N 6.600 127.230 120.570 0.099 0.000 2.499 245 I HA 0.725 4.898 4.170 0.006 0.000 0.288 245 I C -0.474 175.741 176.117 0.163 0.000 1.048 245 I CA -0.433 60.947 61.300 0.134 0.000 1.062 245 I CB 1.927 39.975 38.000 0.080 0.000 1.238 245 I HN 0.606 nan 8.210 nan 0.000 0.426 246 A N 4.299 127.257 122.820 0.231 0.000 2.414 246 A HA 1.024 5.347 4.320 0.006 0.000 0.306 246 A C -0.270 177.450 177.584 0.225 0.000 1.054 246 A CA -0.316 51.859 52.037 0.230 0.000 0.724 246 A CB 1.837 20.994 19.000 0.262 0.000 1.267 246 A HN 0.950 nan 8.150 nan 0.000 0.418 247 G N 0.852 109.772 108.800 0.200 0.000 2.325 247 G HA2 0.468 4.431 3.960 0.006 0.000 0.295 247 G HA3 0.468 4.431 3.960 0.006 0.000 0.295 247 G C -0.980 174.047 174.900 0.211 0.000 1.274 247 G CA -0.260 44.953 45.100 0.187 0.000 0.857 247 G HN 1.443 nan 8.290 nan 0.000 0.499 248 N N -0.078 118.744 118.700 0.203 0.000 2.371 248 N HA 0.149 4.892 4.740 0.006 0.000 0.243 248 N C 1.407 177.094 175.510 0.295 0.000 1.287 248 N CA 0.618 53.828 53.050 0.268 0.000 0.911 248 N CB 0.451 39.074 38.487 0.226 0.000 1.142 248 N HN 0.873 nan 8.380 nan 0.000 0.451 249 E N 0.070 120.472 120.200 0.336 0.000 2.065 249 E HA -0.384 3.969 4.350 0.006 0.000 0.201 249 E C 0.988 177.513 176.600 -0.127 0.000 1.016 249 E CA 1.922 58.270 56.400 -0.088 0.000 0.818 249 E CB -0.807 28.616 29.700 -0.460 0.000 0.749 249 E HN 0.769 nan 8.360 nan 0.000 0.453 250 H N 0.801 119.867 119.070 -0.007 0.000 2.293 250 H HA -0.072 4.488 4.556 0.005 0.000 0.300 250 H C 2.191 177.518 175.328 -0.002 0.000 1.082 250 H CA 1.669 57.709 56.048 -0.015 0.000 1.308 250 H CB -0.084 29.679 29.762 0.002 0.000 1.375 250 H HN 0.167 nan 8.280 nan 0.000 0.495 251 I N 0.500 121.173 120.570 0.172 0.000 2.252 251 I HA -0.181 3.993 4.170 0.006 0.000 0.245 251 I C 2.531 178.692 176.117 0.073 0.000 1.102 251 I CA 1.077 62.442 61.300 0.107 0.000 1.385 251 I CB -1.004 37.064 38.000 0.114 0.000 1.064 251 I HN 0.255 nan 8.210 nan 0.000 0.414 252 R N 0.882 121.433 120.500 0.086 0.000 2.094 252 R HA -0.234 4.109 4.340 0.006 0.000 0.239 252 R C 2.423 178.722 176.300 -0.002 0.000 1.137 252 R CA 2.007 58.145 56.100 0.063 0.000 0.943 252 R CB -0.630 29.732 30.300 0.104 0.000 0.850 252 R HN 0.289 nan 8.270 nan 0.000 0.433 253 I N 1.521 122.068 120.570 -0.039 0.000 2.163 253 I HA -0.291 3.882 4.170 0.006 0.000 0.243 253 I C 2.608 178.693 176.117 -0.054 0.000 1.085 253 I CA 2.735 63.996 61.300 -0.066 0.000 1.347 253 I CB -0.339 37.599 38.000 -0.104 0.000 1.044 253 I HN 0.185 nan 8.210 nan 0.000 0.408 254 K N 0.437 120.817 120.400 -0.033 0.000 2.057 254 K HA -0.100 4.224 4.320 0.006 0.000 0.207 254 K C 2.072 178.627 176.600 -0.075 0.000 1.049 254 K CA 1.851 58.113 56.287 -0.042 0.000 0.931 254 K CB -1.457 31.034 32.500 -0.015 0.000 0.714 254 K HN 0.538 nan 8.250 nan 0.000 0.440 255 L N 0.284 121.466 121.223 -0.069 0.000 1.989 255 L HA -0.262 4.081 4.340 0.006 0.000 0.211 255 L C 2.957 179.717 176.870 -0.183 0.000 1.071 255 L CA 2.305 57.065 54.840 -0.133 0.000 0.749 255 L CB -0.363 41.653 42.059 -0.071 0.000 0.890 255 L HN 0.680 nan 8.230 nan 0.000 0.431 256 E N -0.100 120.028 120.200 -0.120 0.000 2.049 256 E HA -0.284 4.069 4.350 0.006 0.000 0.198 256 E C 2.311 178.834 176.600 -0.129 0.000 1.007 256 E CA 1.456 57.784 56.400 -0.119 0.000 0.809 256 E CB 0.014 29.667 29.700 -0.079 0.000 0.749 256 E HN 0.339 nan 8.360 nan 0.000 0.450 257 R N -0.150 120.286 120.500 -0.107 0.000 2.094 257 R HA -0.214 4.130 4.340 0.006 0.000 0.239 257 R C 2.464 178.689 176.300 -0.125 0.000 1.137 257 R CA 1.405 57.445 56.100 -0.099 0.000 0.943 257 R CB -0.557 29.695 30.300 -0.079 0.000 0.850 257 R HN 0.240 nan 8.270 nan 0.000 0.433 258 A N 1.224 123.954 122.820 -0.151 0.000 1.883 258 A HA -0.164 4.159 4.320 0.006 0.000 0.217 258 A C 2.274 179.717 177.584 -0.235 0.000 1.186 258 A CA 1.335 53.263 52.037 -0.182 0.000 0.624 258 A CB -0.636 18.241 19.000 -0.205 0.000 0.822 258 A HN 0.212 nan 8.150 nan 0.000 0.444 259 L N -0.888 120.151 121.223 -0.307 0.000 2.046 259 L HA -0.205 4.138 4.340 0.006 0.000 0.208 259 L C 2.509 179.258 176.870 -0.202 0.000 1.077 259 L CA 1.764 56.395 54.840 -0.347 0.000 0.747 259 L CB -0.381 41.417 42.059 -0.436 0.000 0.896 259 L HN 0.341 nan 8.230 nan 0.000 0.432 260 K N 0.593 120.902 120.400 -0.152 0.000 2.362 260 K HA -0.076 4.248 4.320 0.006 0.000 0.200 260 K C 1.288 177.836 176.600 -0.087 0.000 1.046 260 K CA 0.606 56.832 56.287 -0.101 0.000 0.952 260 K CB -0.229 32.221 32.500 -0.084 0.000 0.753 260 K HN 0.276 nan 8.250 nan 0.000 0.466 261 K N 0.000 120.341 120.400 -0.099 0.000 2.780 261 K HA 0.000 4.323 4.320 0.006 0.000 0.191 261 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 261 K CB 0.000 32.448 32.500 -0.086 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543