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 1u1c_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGATLA IVPGDPDRVE KIAALMDKPV KLASHREFTT DATA SEQUENCE WRAELDGKPV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPLEFPAVA DFECTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRHFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEIPNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.597 176.600 -0.006 0.000 0.988 3 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 3 K CB 0.000 32.505 32.500 0.008 0.000 1.064 4 S N 0.362 116.050 115.700 -0.020 0.000 2.566 4 S HA 0.324 4.794 4.470 0.000 0.000 0.273 4 S C -1.093 173.476 174.600 -0.052 0.000 1.157 4 S CA -0.474 57.707 58.200 -0.032 0.000 0.938 4 S CB 1.777 64.951 63.200 -0.044 0.000 1.087 4 S HN 0.186 nan 8.310 nan 0.000 0.474 5 D N 1.735 122.099 120.400 -0.060 0.000 2.350 5 D HA 0.165 4.805 4.640 0.000 0.000 0.213 5 D C 0.787 176.999 176.300 -0.148 0.000 1.031 5 D CA 0.842 54.789 54.000 -0.089 0.000 0.861 5 D CB 0.628 41.388 40.800 -0.067 0.000 0.926 5 D HN 0.471 nan 8.370 nan 0.000 0.520 6 V N -3.455 116.378 119.914 -0.134 0.000 3.126 6 V HA 0.439 4.559 4.120 0.000 0.000 0.314 6 V C 0.895 176.918 176.094 -0.119 0.000 1.138 6 V CA -0.947 61.247 62.300 -0.177 0.000 1.034 6 V CB 1.361 33.134 31.823 -0.083 0.000 1.075 6 V HN -0.141 nan 8.190 nan 0.000 0.442 7 F N -0.458 119.438 119.950 -0.090 0.000 2.206 7 F HA 0.003 4.530 4.527 0.000 0.000 0.298 7 F C 2.118 177.664 175.800 -0.422 0.000 1.090 7 F CA 2.067 59.918 58.000 -0.249 0.000 1.323 7 F CB 0.175 39.011 39.000 -0.273 0.000 1.028 7 F HN 0.730 nan 8.300 nan 0.000 0.492 8 H N -1.740 117.386 119.070 0.094 0.000 2.521 8 H HA 0.179 4.735 4.556 0.000 0.000 0.267 8 H C 1.894 177.226 175.328 0.006 0.000 0.963 8 H CA 0.266 56.331 56.048 0.028 0.000 1.175 8 H CB -0.067 29.665 29.762 -0.050 0.000 1.450 8 H HN -0.010 nan 8.280 nan 0.000 0.472 9 L N 0.022 121.280 121.223 0.059 0.000 2.217 9 L HA 0.090 4.430 4.340 0.000 0.000 0.211 9 L C 1.031 178.008 176.870 0.178 0.000 1.107 9 L CA 0.876 55.769 54.840 0.088 0.000 0.783 9 L CB -0.375 41.689 42.059 0.009 0.000 0.919 9 L HN 0.570 nan 8.230 nan 0.000 0.442 10 G N 1.186 110.021 108.800 0.058 0.000 2.256 10 G HA2 -0.257 3.703 3.960 0.000 0.000 0.272 10 G HA3 -0.257 3.703 3.960 0.000 0.000 0.272 10 G C -0.319 174.633 174.900 0.087 0.000 1.076 10 G CA -0.011 45.115 45.100 0.044 0.000 0.882 10 G HN 0.243 nan 8.290 nan 0.000 0.497 11 L N -0.127 121.119 121.223 0.038 0.000 2.388 11 L HA 0.808 5.148 4.340 0.000 0.000 0.264 11 L C 0.671 177.540 176.870 -0.002 0.000 0.998 11 L CA -0.695 54.160 54.840 0.025 0.000 0.817 11 L CB 2.460 44.537 42.059 0.030 0.000 1.338 11 L HN 0.338 nan 8.230 nan 0.000 0.414 12 T N -3.276 111.274 114.554 -0.006 0.000 2.952 12 T HA 0.289 4.639 4.350 0.000 0.000 0.286 12 T C 0.693 175.384 174.700 -0.015 0.000 1.024 12 T CA -0.858 61.232 62.100 -0.016 0.000 1.029 12 T CB 2.132 70.990 68.868 -0.016 0.000 1.094 12 T HN 0.605 nan 8.240 nan 0.000 0.515 13 K N 0.360 120.748 120.400 -0.019 0.000 2.152 13 K HA -0.176 4.144 4.320 0.000 0.000 0.206 13 K C 1.918 178.508 176.600 -0.016 0.000 1.048 13 K CA 1.090 57.366 56.287 -0.018 0.000 0.933 13 K CB -0.195 32.293 32.500 -0.020 0.000 0.721 13 K HN 0.583 nan 8.250 nan 0.000 0.447 14 N N 1.106 119.796 118.700 -0.016 0.000 2.244 14 N HA -0.137 4.603 4.740 0.000 0.000 0.183 14 N C 0.937 176.438 175.510 -0.015 0.000 1.016 14 N CA 1.021 54.062 53.050 -0.015 0.000 0.866 14 N CB 0.005 38.483 38.487 -0.015 0.000 0.980 14 N HN 0.223 nan 8.380 nan 0.000 0.430 15 D N 0.559 120.950 120.400 -0.015 0.000 2.218 15 D HA -0.102 4.538 4.640 0.000 0.000 0.204 15 D C 1.705 177.996 176.300 -0.014 0.000 0.976 15 D CA 0.518 54.508 54.000 -0.017 0.000 0.853 15 D CB 0.081 40.873 40.800 -0.013 0.000 0.939 15 D HN 0.234 nan 8.370 nan 0.000 0.481 16 L N 0.230 121.446 121.223 -0.012 0.000 2.418 16 L HA 0.044 4.384 4.340 0.000 0.000 0.218 16 L C 0.916 177.778 176.870 -0.013 0.000 1.125 16 L CA 0.542 55.375 54.840 -0.012 0.000 0.835 16 L CB -0.254 41.796 42.059 -0.015 0.000 0.953 16 L HN -0.031 nan 8.230 nan 0.000 0.454 17 Q N -0.274 119.518 119.800 -0.014 0.000 2.457 17 Q HA -0.287 4.053 4.340 0.000 0.000 0.283 17 Q C 1.070 177.061 176.000 -0.014 0.000 1.234 17 Q CA 0.476 56.272 55.803 -0.013 0.000 0.877 17 Q CB -1.951 26.781 28.738 -0.011 0.000 1.250 17 Q HN 0.659 nan 8.270 nan 0.000 0.481 18 G N -1.981 106.808 108.800 -0.017 0.000 2.141 18 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 18 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 18 G C 0.214 175.099 174.900 -0.026 0.000 0.982 18 G CA 0.221 45.309 45.100 -0.020 0.000 0.662 18 G HN 1.046 nan 8.290 nan 0.000 0.527 19 A N 0.291 123.093 122.820 -0.029 0.000 2.477 19 A HA 0.647 4.967 4.320 0.000 0.000 0.246 19 A C 1.466 179.012 177.584 -0.063 0.000 1.078 19 A CA 1.609 53.621 52.037 -0.042 0.000 0.770 19 A CB 0.306 19.283 19.000 -0.038 0.000 1.011 19 A HN 1.547 nan 8.150 nan 0.000 0.494 20 T N 0.254 114.761 114.554 -0.079 0.000 3.003 20 T HA 0.362 4.712 4.350 0.000 0.000 0.261 20 T C 0.149 174.742 174.700 -0.178 0.000 1.003 20 T CA 0.057 62.091 62.100 -0.109 0.000 0.917 20 T CB -0.344 68.480 68.868 -0.074 0.000 1.084 20 T HN 0.457 nan 8.240 nan 0.000 0.522 21 L N 1.821 122.948 121.223 -0.161 0.000 2.341 21 L HA 0.846 5.186 4.340 0.000 0.000 0.278 21 L C -1.168 175.588 176.870 -0.190 0.000 1.005 21 L CA -0.915 53.808 54.840 -0.195 0.000 0.818 21 L CB 1.745 43.735 42.059 -0.114 0.000 1.259 21 L HN 0.233 nan 8.230 nan 0.000 0.418 22 A N 5.793 128.455 122.820 -0.264 0.000 2.356 22 A HA 0.709 5.029 4.320 0.000 0.000 0.310 22 A C -0.945 176.615 177.584 -0.040 0.000 1.075 22 A CA -0.543 51.410 52.037 -0.140 0.000 0.746 22 A CB 1.011 19.921 19.000 -0.151 0.000 1.221 22 A HN 0.668 nan 8.150 nan 0.000 0.443 23 I N 2.468 123.045 120.570 0.012 0.000 2.342 23 I HA 0.372 4.542 4.170 0.000 0.000 0.291 23 I C -0.209 175.955 176.117 0.077 0.000 1.010 23 I CA -0.542 60.782 61.300 0.041 0.000 1.308 23 I CB 1.740 39.753 38.000 0.023 0.000 1.400 23 I HN 0.446 nan 8.210 nan 0.000 0.488 24 V N 5.654 125.628 119.914 0.099 0.000 2.289 24 V HA 0.508 4.628 4.120 0.000 0.000 0.272 24 V C -2.551 173.593 176.094 0.083 0.000 1.026 24 V CA -1.930 60.441 62.300 0.118 0.000 0.807 24 V CB 0.423 32.351 31.823 0.176 0.000 1.044 24 V HN 0.454 nan 8.190 nan 0.000 0.443 25 P HA 0.302 nan 4.420 nan 0.000 0.276 25 P C 1.007 178.336 177.300 0.048 0.000 1.252 25 P CA 0.237 63.363 63.100 0.043 0.000 0.802 25 P CB 1.755 33.469 31.700 0.023 0.000 1.035 26 G N -0.203 108.615 108.800 0.029 0.000 2.430 26 G HA2 -0.079 3.881 3.960 0.000 0.000 0.216 26 G HA3 -0.079 3.881 3.960 0.000 0.000 0.216 26 G C 0.261 175.163 174.900 0.004 0.000 1.146 26 G CA 0.446 45.559 45.100 0.021 0.000 0.793 26 G HN 0.488 nan 8.290 nan 0.000 0.537 27 D N 0.270 120.669 120.400 -0.002 0.000 2.280 27 D HA 0.267 4.907 4.640 0.000 0.000 0.243 27 D C -1.105 175.191 176.300 -0.008 0.000 1.129 27 D CA -2.516 51.474 54.000 -0.017 0.000 0.848 27 D CB 2.207 42.992 40.800 -0.025 0.000 1.107 27 D HN -0.022 nan 8.370 nan 0.000 0.471 28 P HA -0.129 nan 4.420 nan 0.000 0.218 28 P C 0.436 177.738 177.300 0.003 0.000 1.148 28 P CA 0.892 64.001 63.100 0.015 0.000 0.822 28 P CB 0.485 32.187 31.700 0.003 0.000 0.784 29 D N -0.633 119.756 120.400 -0.018 0.000 2.264 29 D HA -0.104 4.536 4.640 0.000 0.000 0.208 29 D C 2.026 178.289 176.300 -0.063 0.000 0.966 29 D CA 0.694 54.675 54.000 -0.032 0.000 0.864 29 D CB -0.379 40.401 40.800 -0.032 0.000 0.933 29 D HN 0.245 nan 8.370 nan 0.000 0.499 30 R N 0.482 120.946 120.500 -0.059 0.000 2.246 30 R HA 0.037 4.377 4.340 0.000 0.000 0.199 30 R C 1.944 178.172 176.300 -0.119 0.000 0.984 30 R CA 0.032 56.086 56.100 -0.077 0.000 1.015 30 R CB 0.280 30.552 30.300 -0.047 0.000 0.930 30 R HN -0.031 nan 8.270 nan 0.000 0.475 31 V N 1.030 120.873 119.914 -0.119 0.000 2.287 31 V HA -0.279 3.841 4.120 0.000 0.000 0.248 31 V C 2.219 178.057 176.094 -0.427 0.000 1.053 31 V CA 2.164 64.369 62.300 -0.159 0.000 1.027 31 V CB -0.444 31.365 31.823 -0.023 0.000 0.646 31 V HN 0.434 nan 8.190 nan 0.000 0.447 32 E N 0.069 119.876 120.200 -0.655 0.000 2.110 32 E HA -0.252 4.098 4.350 0.000 0.000 0.193 32 E C 2.283 178.530 176.600 -0.589 0.000 0.988 32 E CA 1.284 57.045 56.400 -1.065 0.000 0.804 32 E CB -0.037 29.126 29.700 -0.895 0.000 0.745 32 E HN 0.569 nan 8.360 nan 0.000 0.458 33 K N 0.056 120.252 120.400 -0.339 0.000 2.097 33 K HA -0.132 4.188 4.320 0.000 0.000 0.206 33 K C 2.127 178.625 176.600 -0.169 0.000 1.049 33 K CA 1.373 57.535 56.287 -0.208 0.000 0.933 33 K CB -0.063 32.355 32.500 -0.135 0.000 0.717 33 K HN 0.217 nan 8.250 nan 0.000 0.442 34 I N 0.515 120.986 120.570 -0.165 0.000 2.286 34 I HA -0.202 3.968 4.170 0.000 0.000 0.245 34 I C 2.398 178.452 176.117 -0.106 0.000 1.104 34 I CA 0.904 62.140 61.300 -0.106 0.000 1.397 34 I CB -0.248 37.709 38.000 -0.072 0.000 1.072 34 I HN 0.098 nan 8.210 nan 0.000 0.417 35 A N 0.727 123.448 122.820 -0.165 0.000 1.972 35 A HA -0.094 4.226 4.320 0.000 0.000 0.219 35 A C 2.472 180.008 177.584 -0.081 0.000 1.169 35 A CA 1.632 53.612 52.037 -0.095 0.000 0.635 35 A CB -0.752 18.192 19.000 -0.093 0.000 0.810 35 A HN 0.411 nan 8.150 nan 0.000 0.446 36 A N -1.046 121.677 122.820 -0.163 0.000 2.121 36 A HA 0.092 4.412 4.320 0.000 0.000 0.218 36 A C 1.870 179.422 177.584 -0.053 0.000 1.154 36 A CA 1.256 53.232 52.037 -0.100 0.000 0.679 36 A CB -0.402 18.515 19.000 -0.138 0.000 0.795 36 A HN 0.408 nan 8.150 nan 0.000 0.458 37 L N -1.101 120.089 121.223 -0.055 0.000 2.465 37 L HA 0.140 4.480 4.340 0.000 0.000 0.224 37 L C 1.137 177.995 176.870 -0.020 0.000 1.145 37 L CA 0.905 55.723 54.840 -0.036 0.000 0.834 37 L CB -0.253 41.782 42.059 -0.040 0.000 0.944 37 L HN 0.394 nan 8.230 nan 0.000 0.451 38 M N -1.732 117.862 119.600 -0.009 0.000 2.849 38 M HA 0.256 4.736 4.480 0.000 0.000 0.299 38 M C -0.462 175.849 176.300 0.019 0.000 1.223 38 M CA -0.930 54.373 55.300 0.005 0.000 0.856 38 M CB 0.948 33.556 32.600 0.013 0.000 1.680 38 M HN -0.217 nan 8.290 nan 0.000 0.506 39 D N 1.368 121.781 120.400 0.022 0.000 2.345 39 D HA 0.129 4.769 4.640 0.000 0.000 0.247 39 D C -0.494 175.833 176.300 0.046 0.000 1.108 39 D CA 0.124 54.141 54.000 0.027 0.000 0.894 39 D CB 0.577 41.388 40.800 0.018 0.000 1.203 39 D HN 0.419 nan 8.370 nan 0.000 0.430 40 K N 0.062 120.492 120.400 0.051 0.000 3.730 40 K HA -0.142 4.178 4.320 0.000 0.000 0.276 40 K C -2.380 174.282 176.600 0.104 0.000 0.904 40 K CA 0.156 56.482 56.287 0.064 0.000 0.741 40 K CB -1.201 31.323 32.500 0.041 0.000 1.542 40 K HN 0.352 nan 8.250 nan 0.000 0.446 41 P HA 0.168 nan 4.420 nan 0.000 0.276 41 P C -0.479 177.027 177.300 0.344 0.000 1.235 41 P CA -0.269 63.024 63.100 0.322 0.000 0.772 41 P CB 1.355 33.267 31.700 0.354 0.000 0.871 42 V N 3.666 123.686 119.914 0.177 0.000 2.686 42 V HA 0.293 4.413 4.120 0.000 0.000 0.306 42 V C 0.369 175.976 176.094 -0.811 0.000 1.065 42 V CA -0.932 61.211 62.300 -0.261 0.000 0.894 42 V CB 2.114 33.849 31.823 -0.147 0.000 1.004 42 V HN 0.483 nan 8.190 nan 0.000 0.424 43 K N 3.190 122.664 120.400 -1.542 0.000 2.379 43 K HA 0.398 4.718 4.320 0.000 0.000 0.284 43 K C 0.224 176.415 176.600 -0.681 0.000 1.044 43 K CA -0.144 55.150 56.287 -1.656 0.000 0.974 43 K CB 0.720 32.424 32.500 -1.326 0.000 0.962 43 K HN 0.652 nan 8.250 nan 0.000 0.474 44 L N 2.600 123.547 121.223 -0.460 0.000 2.349 44 L HA 0.313 4.653 4.340 0.000 0.000 0.200 44 L C 0.367 177.162 176.870 -0.125 0.000 1.064 44 L CA 0.112 54.828 54.840 -0.207 0.000 0.821 44 L CB 0.447 42.445 42.059 -0.101 0.000 1.027 44 L HN 0.726 nan 8.230 nan 0.000 0.476 45 A N -1.157 121.608 122.820 -0.092 0.000 2.604 45 A HA 0.628 4.948 4.320 0.000 0.000 0.295 45 A C -1.118 176.437 177.584 -0.049 0.000 1.067 45 A CA -0.268 51.745 52.037 -0.040 0.000 0.683 45 A CB 1.831 20.899 19.000 0.114 0.000 1.281 45 A HN -0.139 nan 8.150 nan 0.000 0.407 46 S N 0.441 116.010 115.700 -0.219 0.000 2.775 46 S HA 0.650 5.120 4.470 0.000 0.000 0.277 46 S C -1.599 172.770 174.600 -0.386 0.000 1.156 46 S CA -0.257 57.849 58.200 -0.157 0.000 1.081 46 S CB 0.102 63.253 63.200 -0.082 0.000 1.054 46 S HN 0.748 nan 8.310 nan 0.000 0.482 47 H N 2.506 121.669 119.070 0.155 0.000 2.782 47 H HA 0.606 5.162 4.556 0.000 0.000 0.347 47 H C 0.421 175.863 175.328 0.190 0.000 1.038 47 H CA -0.747 55.401 56.048 0.166 0.000 1.255 47 H CB 1.233 31.111 29.762 0.193 0.000 1.623 47 H HN 0.686 nan 8.280 nan 0.000 0.525 48 R N 0.720 121.345 120.500 0.207 0.000 3.923 48 R HA -0.229 4.111 4.340 0.000 0.000 0.400 48 R C 0.800 177.037 176.300 -0.105 0.000 0.241 48 R CA 1.780 57.910 56.100 0.050 0.000 1.284 48 R CB -0.717 29.629 30.300 0.077 0.000 1.006 48 R HN 0.840 nan 8.270 nan 0.000 0.559 49 E N 2.013 121.970 120.200 -0.405 0.000 2.437 49 E HA 0.061 4.411 4.350 0.000 0.000 0.189 49 E C -0.249 176.082 176.600 -0.448 0.000 1.054 49 E CA 0.443 56.576 56.400 -0.446 0.000 0.874 49 E CB 0.159 29.550 29.700 -0.514 0.000 1.011 49 E HN 0.350 nan 8.360 nan 0.000 0.474 50 F N 1.571 121.576 119.950 0.091 0.000 2.293 50 F HA 0.311 4.838 4.527 0.000 0.000 0.370 50 F C 0.111 175.978 175.800 0.112 0.000 1.090 50 F CA -0.766 57.298 58.000 0.106 0.000 1.133 50 F CB 1.560 40.640 39.000 0.134 0.000 1.360 50 F HN -0.302 nan 8.300 nan 0.000 0.489 51 T N 1.782 116.484 114.554 0.246 0.000 2.771 51 T HA 0.433 4.783 4.350 0.000 0.000 0.281 51 T C -0.070 174.789 174.700 0.266 0.000 0.982 51 T CA -0.550 61.684 62.100 0.223 0.000 0.978 51 T CB 1.260 70.247 68.868 0.198 0.000 0.930 51 T HN 0.368 nan 8.240 nan 0.000 0.447 52 T N 3.358 118.058 114.554 0.243 0.000 2.812 52 T HA 0.492 4.842 4.350 0.000 0.000 0.282 52 T C -1.074 173.762 174.700 0.226 0.000 0.990 52 T CA -0.634 61.602 62.100 0.225 0.000 0.960 52 T CB 0.758 69.712 68.868 0.143 0.000 0.948 52 T HN 0.471 nan 8.240 nan 0.000 0.438 53 W N 1.748 123.069 121.300 0.034 0.000 2.781 53 W HA 0.671 5.331 4.660 -0.000 0.000 0.345 53 W C 0.187 176.715 176.519 0.014 0.000 1.085 53 W CA -1.043 56.314 57.345 0.020 0.000 1.198 53 W CB 1.412 30.882 29.460 0.016 0.000 1.423 53 W HN 0.375 nan 8.180 nan 0.000 0.532 54 R N 1.641 122.252 120.500 0.186 0.000 2.637 54 R HA 0.879 5.219 4.340 0.000 0.000 0.291 54 R C -0.920 175.469 176.300 0.150 0.000 0.963 54 R CA -0.507 55.664 56.100 0.119 0.000 0.901 54 R CB 1.566 31.888 30.300 0.037 0.000 1.160 54 R HN 0.614 nan 8.270 nan 0.000 0.457 55 A N 2.491 125.377 122.820 0.109 0.000 2.569 55 A HA 0.427 4.747 4.320 0.000 0.000 0.290 55 A C -1.535 176.080 177.584 0.050 0.000 1.136 55 A CA -0.715 51.379 52.037 0.096 0.000 0.710 55 A CB 1.829 20.891 19.000 0.102 0.000 1.303 55 A HN 0.741 nan 8.150 nan 0.000 0.413 56 E N -0.226 119.999 120.200 0.040 0.000 2.166 56 E HA 0.550 4.900 4.350 0.000 0.000 0.275 56 E C -1.938 174.670 176.600 0.014 0.000 0.941 56 E CA -0.547 55.866 56.400 0.022 0.000 0.784 56 E CB 1.473 31.185 29.700 0.019 0.000 1.115 56 E HN 0.446 nan 8.360 nan 0.000 0.399 57 L N 4.977 126.203 121.223 0.006 0.000 2.406 57 L HA 0.286 4.626 4.340 0.000 0.000 0.270 57 L C -1.103 175.764 176.870 -0.005 0.000 0.982 57 L CA -0.113 54.726 54.840 -0.001 0.000 0.843 57 L CB 1.211 43.267 42.059 -0.004 0.000 1.225 57 L HN 0.660 nan 8.230 nan 0.000 0.412 58 D N 4.300 124.697 120.400 -0.005 0.000 2.751 58 D HA -0.217 4.423 4.640 0.000 0.000 0.233 58 D C 1.039 177.336 176.300 -0.005 0.000 1.149 58 D CA 1.296 55.292 54.000 -0.006 0.000 0.682 58 D CB -0.984 39.811 40.800 -0.009 0.000 1.068 58 D HN 1.232 nan 8.370 nan 0.000 0.429 59 G N -0.616 108.183 108.800 -0.002 0.000 2.162 59 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 59 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 59 G C 0.150 175.048 174.900 -0.003 0.000 0.976 59 G CA 0.660 45.759 45.100 -0.002 0.000 0.655 59 G HN 0.386 nan 8.290 nan 0.000 0.533 60 K N 0.891 121.289 120.400 -0.004 0.000 2.270 60 K HA 0.450 4.770 4.320 0.000 0.000 0.255 60 K C -2.717 173.880 176.600 -0.005 0.000 0.936 60 K CA -1.959 54.324 56.287 -0.007 0.000 0.809 60 K CB 2.962 35.455 32.500 -0.011 0.000 1.131 60 K HN 0.049 nan 8.250 nan 0.000 0.427 61 P HA 0.106 nan 4.420 nan 0.000 0.271 61 P C -0.535 176.760 177.300 -0.007 0.000 1.220 61 P CA -0.257 62.841 63.100 -0.002 0.000 0.768 61 P CB 0.745 32.441 31.700 -0.006 0.000 0.848 62 V N 5.103 125.020 119.914 0.004 0.000 2.638 62 V HA 0.305 4.425 4.120 0.000 0.000 0.306 62 V C 0.241 176.347 176.094 0.021 0.000 1.052 62 V CA -0.777 61.523 62.300 -0.001 0.000 0.885 62 V CB 2.303 34.126 31.823 -0.001 0.000 0.999 62 V HN 0.411 nan 8.190 nan 0.000 0.424 63 I N 4.675 125.250 120.570 0.008 0.000 2.396 63 I HA 0.443 4.613 4.170 0.000 0.000 0.292 63 I C -0.194 175.958 176.117 0.059 0.000 0.999 63 I CA -0.319 61.004 61.300 0.039 0.000 1.310 63 I CB 1.836 39.844 38.000 0.014 0.000 1.404 63 I HN 0.267 nan 8.210 nan 0.000 0.496 64 V N 5.915 125.896 119.914 0.112 0.000 2.378 64 V HA 0.373 4.493 4.120 0.000 0.000 0.288 64 V C -0.360 175.827 176.094 0.156 0.000 1.016 64 V CA -0.492 61.877 62.300 0.114 0.000 0.840 64 V CB 1.962 33.840 31.823 0.093 0.000 0.994 64 V HN 0.894 nan 8.190 nan 0.000 0.431 65 C N 5.245 124.630 119.300 0.142 0.000 2.551 65 C HA 0.693 5.153 4.460 0.000 0.000 0.332 65 C C 0.524 175.621 174.990 0.178 0.000 1.139 65 C CA -0.435 58.689 59.018 0.176 0.000 1.328 65 C CB 1.028 28.870 27.740 0.170 0.000 1.903 65 C HN 1.025 nan 8.230 nan 0.000 0.459 66 S N 3.522 119.338 115.700 0.193 0.000 2.564 66 S HA 0.322 4.793 4.470 0.000 0.000 0.278 66 S C 0.975 175.726 174.600 0.252 0.000 1.333 66 S CA 0.404 58.704 58.200 0.166 0.000 1.048 66 S CB 1.297 64.562 63.200 0.108 0.000 0.900 66 S HN 1.023 nan 8.310 nan 0.000 0.505 67 T N -0.447 114.216 114.554 0.181 0.000 3.037 67 T HA 0.502 4.852 4.350 0.000 0.000 0.252 67 T C 1.218 175.995 174.700 0.128 0.000 1.073 67 T CA 0.228 62.462 62.100 0.223 0.000 1.091 67 T CB -0.974 67.971 68.868 0.129 0.000 0.935 67 T HN 1.928 nan 8.240 nan 0.000 0.488 68 G N 1.372 110.176 108.800 0.008 0.000 2.829 68 G HA2 -0.113 3.847 3.960 0.000 0.000 0.628 68 G HA3 -0.113 3.847 3.960 0.000 0.000 0.628 68 G C -0.589 174.296 174.900 -0.025 0.000 1.412 68 G CA -0.574 44.482 45.100 -0.073 0.000 0.864 68 G HN 0.624 nan 8.290 nan 0.000 0.544 69 I N 2.094 122.639 120.570 -0.041 0.000 2.496 69 I HA 0.492 4.662 4.170 0.000 0.000 0.285 69 I C 1.165 177.277 176.117 -0.008 0.000 1.080 69 I CA 1.442 62.731 61.300 -0.019 0.000 1.404 69 I CB 0.655 38.637 38.000 -0.030 0.000 1.403 69 I HN 2.021 nan 8.210 nan 0.000 0.539 70 G N 3.896 112.701 108.800 0.008 0.000 2.675 70 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 70 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 70 G C 0.536 175.445 174.900 0.015 0.000 1.215 70 G CA -0.488 44.618 45.100 0.010 0.000 0.777 70 G HN 0.950 nan 8.290 nan 0.000 0.638 71 G N 0.719 109.526 108.800 0.010 0.000 2.440 71 G HA2 0.045 4.005 3.960 0.000 0.000 0.218 71 G HA3 0.045 4.005 3.960 0.000 0.000 0.218 71 G C 0.158 175.067 174.900 0.016 0.000 1.154 71 G CA 2.086 47.191 45.100 0.009 0.000 0.767 71 G HN 0.692 nan 8.290 nan 0.000 0.552 72 P HA -0.146 nan 4.420 nan 0.000 0.214 72 P C 2.446 179.777 177.300 0.052 0.000 1.163 72 P CA 2.485 65.590 63.100 0.008 0.000 0.889 72 P CB -0.238 31.459 31.700 -0.004 0.000 0.790 73 S N -2.355 113.394 115.700 0.082 0.000 2.406 73 S HA -0.086 4.384 4.470 0.000 0.000 0.228 73 S C 1.916 176.664 174.600 0.245 0.000 1.020 73 S CA 1.548 59.874 58.200 0.211 0.000 0.965 73 S CB -1.867 61.413 63.200 0.132 0.000 0.798 73 S HN 0.086 nan 8.310 nan 0.000 0.488 74 T N 3.260 117.887 114.554 0.122 0.000 2.684 74 T HA -0.144 4.206 4.350 0.000 0.000 0.267 74 T C 2.352 177.053 174.700 0.001 0.000 1.036 74 T CA 2.013 64.151 62.100 0.064 0.000 1.148 74 T CB -0.817 68.058 68.868 0.010 0.000 0.863 74 T HN 0.786 nan 8.240 nan 0.000 0.436 75 S N 1.328 117.036 115.700 0.014 0.000 2.383 75 S HA -0.082 4.388 4.470 0.000 0.000 0.229 75 S C 2.083 176.699 174.600 0.027 0.000 1.030 75 S CA 1.001 59.221 58.200 0.034 0.000 1.002 75 S CB -0.814 62.508 63.200 0.202 0.000 0.829 75 S HN 0.518 nan 8.310 nan 0.000 0.467 76 I N 2.134 122.702 120.570 -0.004 0.000 2.163 76 I HA -0.094 4.076 4.170 0.000 0.000 0.240 76 I C 3.136 179.138 176.117 -0.192 0.000 1.081 76 I CA 1.137 62.371 61.300 -0.110 0.000 1.353 76 I CB -0.719 37.130 38.000 -0.250 0.000 1.054 76 I HN 0.442 nan 8.210 nan 0.000 0.407 77 A N 0.399 123.091 122.820 -0.213 0.000 1.902 77 A HA -0.149 4.171 4.320 0.000 0.000 0.217 77 A C 2.416 179.967 177.584 -0.054 0.000 1.181 77 A CA 1.786 53.706 52.037 -0.194 0.000 0.623 77 A CB -0.959 18.047 19.000 0.010 0.000 0.818 77 A HN 0.244 nan 8.150 nan 0.000 0.443 78 V N 0.139 119.995 119.914 -0.097 0.000 2.307 78 V HA -0.232 3.888 4.120 0.000 0.000 0.245 78 V C 2.618 178.639 176.094 -0.120 0.000 1.045 78 V CA 2.406 64.562 62.300 -0.239 0.000 1.024 78 V CB -0.747 30.742 31.823 -0.556 0.000 0.651 78 V HN 0.761 nan 8.190 nan 0.000 0.449 79 E N 0.991 121.144 120.200 -0.078 0.000 2.058 79 E HA -0.248 4.102 4.350 0.000 0.000 0.194 79 E C 2.079 178.698 176.600 0.032 0.000 0.997 79 E CA 2.011 58.412 56.400 0.001 0.000 0.801 79 E CB -0.305 29.428 29.700 0.056 0.000 0.746 79 E HN 0.678 nan 8.360 nan 0.000 0.450 80 E N -0.179 120.028 120.200 0.011 0.000 2.152 80 E HA -0.086 4.264 4.350 0.000 0.000 0.192 80 E C 2.260 178.880 176.600 0.034 0.000 0.983 80 E CA 0.795 57.199 56.400 0.005 0.000 0.818 80 E CB -0.092 29.593 29.700 -0.024 0.000 0.758 80 E HN 0.311 nan 8.360 nan 0.000 0.467 81 L N 0.607 121.882 121.223 0.088 0.000 2.093 81 L HA -0.145 4.195 4.340 0.000 0.000 0.208 81 L C 2.539 179.506 176.870 0.163 0.000 1.085 81 L CA 0.897 55.822 54.840 0.143 0.000 0.755 81 L CB -0.341 41.879 42.059 0.269 0.000 0.904 81 L HN 0.135 nan 8.230 nan 0.000 0.435 82 A N -0.679 122.285 122.820 0.240 0.000 1.930 82 A HA -0.227 4.093 4.320 0.000 0.000 0.217 82 A C 2.190 179.826 177.584 0.088 0.000 1.175 82 A CA 1.292 53.451 52.037 0.204 0.000 0.627 82 A CB -0.374 18.747 19.000 0.202 0.000 0.815 82 A HN 0.456 nan 8.150 nan 0.000 0.443 83 Q N -0.703 119.129 119.800 0.054 0.000 2.226 83 Q HA -0.011 4.329 4.340 0.000 0.000 0.204 83 Q C 1.566 177.567 176.000 0.002 0.000 0.975 83 Q CA 1.059 56.870 55.803 0.013 0.000 0.866 83 Q CB -0.200 28.528 28.738 -0.016 0.000 0.915 83 Q HN 0.668 nan 8.270 nan 0.000 0.440 84 L N -1.525 119.704 121.223 0.010 0.000 2.558 84 L HA 0.150 4.490 4.340 0.000 0.000 0.225 84 L C 1.140 178.006 176.870 -0.006 0.000 1.128 84 L CA 0.511 55.350 54.840 -0.003 0.000 0.868 84 L CB 0.404 42.463 42.059 -0.001 0.000 1.006 84 L HN 0.397 nan 8.230 nan 0.000 0.454 85 G N -0.447 108.354 108.800 0.001 0.000 2.205 85 G HA2 -0.168 3.792 3.960 0.000 0.000 0.180 85 G HA3 -0.168 3.792 3.960 0.000 0.000 0.180 85 G C 0.214 175.089 174.900 -0.040 0.000 1.004 85 G CA -0.724 44.369 45.100 -0.013 0.000 0.670 85 G HN 0.038 nan 8.290 nan 0.000 0.496 86 I N 1.292 121.824 120.570 -0.063 0.000 2.556 86 I HA 0.320 4.490 4.170 0.000 0.000 0.284 86 I C 1.305 177.304 176.117 -0.198 0.000 1.114 86 I CA 0.202 61.371 61.300 -0.219 0.000 1.418 86 I CB 1.038 38.799 38.000 -0.398 0.000 1.394 86 I HN 0.089 nan 8.210 nan 0.000 0.552 87 R N 2.949 123.310 120.500 -0.233 0.000 2.369 87 R HA 0.181 4.521 4.340 0.000 0.000 0.210 87 R C -0.083 176.164 176.300 -0.089 0.000 0.881 87 R CA 0.287 56.344 56.100 -0.071 0.000 1.031 87 R CB 0.447 30.732 30.300 -0.024 0.000 1.184 87 R HN 0.517 nan 8.270 nan 0.000 0.581 88 T N 1.471 115.848 114.554 -0.294 0.000 2.812 88 T HA 0.573 4.923 4.350 0.000 0.000 0.282 88 T C -0.933 173.531 174.700 -0.394 0.000 0.990 88 T CA -0.266 61.724 62.100 -0.183 0.000 0.960 88 T CB 1.136 69.942 68.868 -0.103 0.000 0.948 88 T HN -0.162 nan 8.240 nan 0.000 0.438 89 F N 2.754 122.701 119.950 -0.004 0.000 2.477 89 F HA 0.532 5.059 4.527 0.000 0.000 0.335 89 F C -0.229 175.568 175.800 -0.005 0.000 1.130 89 F CA -1.025 56.973 58.000 -0.004 0.000 0.948 89 F CB 1.262 40.255 39.000 -0.012 0.000 1.154 89 F HN 0.233 nan 8.300 nan 0.000 0.439 90 L N 4.459 125.760 121.223 0.130 0.000 2.318 90 L HA 0.486 4.826 4.340 0.000 0.000 0.277 90 L C 0.067 176.986 176.870 0.081 0.000 1.008 90 L CA -0.617 54.271 54.840 0.080 0.000 0.846 90 L CB 1.462 43.539 42.059 0.031 0.000 1.220 90 L HN 0.574 nan 8.230 nan 0.000 0.423 91 R N 3.083 123.629 120.500 0.076 0.000 2.389 91 R HA 0.415 4.755 4.340 0.000 0.000 0.295 91 R C -0.810 175.513 176.300 0.038 0.000 1.075 91 R CA -0.479 55.656 56.100 0.059 0.000 1.005 91 R CB 0.977 31.305 30.300 0.046 0.000 0.987 91 R HN 0.513 nan 8.270 nan 0.000 0.452 92 I N 4.218 124.809 120.570 0.034 0.000 2.382 92 I HA 0.511 4.681 4.170 0.000 0.000 0.286 92 I C -0.538 175.592 176.117 0.022 0.000 1.002 92 I CA -0.037 61.276 61.300 0.023 0.000 1.135 92 I CB 1.571 39.581 38.000 0.016 0.000 1.288 92 I HN 0.712 nan 8.210 nan 0.000 0.448 93 G N 4.218 113.031 108.800 0.020 0.000 2.788 93 G HA2 0.708 4.668 3.960 0.000 0.000 0.293 93 G HA3 0.708 4.668 3.960 0.000 0.000 0.293 93 G C -0.883 174.029 174.900 0.021 0.000 1.305 93 G CA -0.408 44.705 45.100 0.021 0.000 1.005 93 G HN 0.619 nan 8.290 nan 0.000 0.496 94 T N -2.847 111.721 114.554 0.025 0.000 2.952 94 T HA 0.748 5.098 4.350 0.000 0.000 0.286 94 T C -0.291 174.431 174.700 0.037 0.000 1.024 94 T CA -0.673 61.444 62.100 0.029 0.000 1.029 94 T CB 2.039 70.925 68.868 0.030 0.000 1.094 94 T HN 0.778 nan 8.240 nan 0.000 0.515 95 T N -0.637 113.938 114.554 0.035 0.000 2.853 95 T HA 0.637 4.987 4.350 0.000 0.000 0.311 95 T C -0.769 173.948 174.700 0.027 0.000 1.307 95 T CA -0.472 61.648 62.100 0.033 0.000 1.019 95 T CB 1.343 70.220 68.868 0.014 0.000 1.264 95 T HN 1.160 nan 8.240 nan 0.000 0.497 96 G N 1.684 110.502 108.800 0.030 0.000 2.437 96 G HA2 0.658 4.618 3.960 0.000 0.000 0.315 96 G HA3 0.658 4.618 3.960 0.000 0.000 0.315 96 G C -0.055 174.852 174.900 0.012 0.000 1.210 96 G CA -0.202 44.910 45.100 0.021 0.000 0.943 96 G HN 0.963 nan 8.290 nan 0.000 0.471 97 A N 2.193 124.995 122.820 -0.030 0.000 2.371 97 A HA 0.595 4.915 4.320 0.000 0.000 0.257 97 A C 1.020 178.564 177.584 -0.066 0.000 1.089 97 A CA -0.465 51.522 52.037 -0.082 0.000 0.794 97 A CB 0.311 19.234 19.000 -0.128 0.000 1.029 97 A HN 1.277 nan 8.150 nan 0.000 0.488 98 I N -2.288 118.220 120.570 -0.102 0.000 4.147 98 I HA 0.255 4.425 4.170 0.000 0.000 0.329 98 I C -0.207 175.874 176.117 -0.059 0.000 1.424 98 I CA -0.333 60.931 61.300 -0.060 0.000 1.127 98 I CB 0.216 38.169 38.000 -0.077 0.000 1.128 98 I HN 0.320 nan 8.210 nan 0.000 0.417 99 Q N 1.979 121.709 119.800 -0.116 0.000 2.282 99 Q HA 0.394 4.734 4.340 0.000 0.000 0.260 99 Q C -1.994 173.930 176.000 -0.127 0.000 0.964 99 Q CA -1.920 53.824 55.803 -0.099 0.000 0.880 99 Q CB 1.997 30.644 28.738 -0.152 0.000 1.286 99 Q HN -0.030 nan 8.270 nan 0.000 0.445 100 P HA -0.151 nan 4.420 nan 0.000 0.220 100 P C 0.698 177.997 177.300 -0.001 0.000 1.148 100 P CA 1.442 64.542 63.100 0.001 0.000 0.803 100 P CB 0.083 31.811 31.700 0.048 0.000 0.782 101 H N -2.377 116.664 119.070 -0.049 0.000 2.551 101 H HA 0.222 4.778 4.556 0.000 0.000 0.266 101 H C 0.493 175.779 175.328 -0.071 0.000 0.977 101 H CA -0.183 55.845 56.048 -0.033 0.000 1.163 101 H CB -0.867 28.890 29.762 -0.008 0.000 1.381 101 H HN 0.054 nan 8.280 nan 0.000 0.581 102 I N 2.020 122.242 120.570 -0.580 0.000 2.331 102 I HA 0.183 4.353 4.170 0.000 0.000 0.292 102 I C -0.450 175.554 176.117 -0.187 0.000 0.998 102 I CA -0.407 60.583 61.300 -0.517 0.000 1.267 102 I CB 1.264 38.841 38.000 -0.705 0.000 1.386 102 I HN 0.317 nan 8.210 nan 0.000 0.476 103 N N 3.939 122.605 118.700 -0.057 0.000 2.459 103 N HA 0.445 5.185 4.740 0.000 0.000 0.288 103 N C -0.892 174.608 175.510 -0.016 0.000 1.186 103 N CA -0.858 52.179 53.050 -0.021 0.000 0.917 103 N CB 1.799 40.292 38.487 0.011 0.000 1.219 103 N HN 0.201 nan 8.380 nan 0.000 0.525 104 V N 1.056 120.960 119.914 -0.017 0.000 2.599 104 V HA 0.236 4.356 4.120 0.000 0.000 0.300 104 V C 1.418 177.500 176.094 -0.020 0.000 1.034 104 V CA 1.376 63.667 62.300 -0.016 0.000 1.115 104 V CB 0.062 31.877 31.823 -0.014 0.000 0.934 104 V HN 1.085 nan 8.190 nan 0.000 0.485 105 G N 3.560 112.347 108.800 -0.022 0.000 2.254 105 G HA2 -0.180 3.780 3.960 0.000 0.000 0.225 105 G HA3 -0.180 3.780 3.960 0.000 0.000 0.225 105 G C -0.034 174.852 174.900 -0.023 0.000 1.003 105 G CA -0.007 45.064 45.100 -0.047 0.000 0.622 105 G HN 0.664 nan 8.290 nan 0.000 0.507 106 D N 0.082 120.494 120.400 0.021 0.000 2.368 106 D HA 0.460 5.100 4.640 0.000 0.000 0.240 106 D C 0.332 176.678 176.300 0.077 0.000 1.169 106 D CA 0.206 54.250 54.000 0.073 0.000 0.906 106 D CB 1.991 42.893 40.800 0.170 0.000 1.187 106 D HN 0.442 nan 8.370 nan 0.000 0.435 107 V N 2.509 122.476 119.914 0.087 0.000 2.459 107 V HA 0.449 4.569 4.120 0.000 0.000 0.295 107 V C -0.928 175.217 176.094 0.085 0.000 1.029 107 V CA -0.604 61.739 62.300 0.072 0.000 0.874 107 V CB 1.013 32.873 31.823 0.060 0.000 0.985 107 V HN 0.329 nan 8.190 nan 0.000 0.438 108 L N 6.958 128.220 121.223 0.066 0.000 2.333 108 L HA 0.640 4.980 4.340 0.000 0.000 0.280 108 L C -0.721 176.170 176.870 0.035 0.000 1.004 108 L CA -0.886 53.993 54.840 0.065 0.000 0.820 108 L CB 1.888 43.971 42.059 0.040 0.000 1.247 108 L HN 0.339 nan 8.230 nan 0.000 0.416 109 V N 1.645 121.578 119.914 0.033 0.000 2.398 109 V HA 0.320 4.440 4.120 0.000 0.000 0.286 109 V C 0.281 176.382 176.094 0.012 0.000 1.026 109 V CA -0.378 61.931 62.300 0.014 0.000 0.868 109 V CB 1.662 33.486 31.823 0.001 0.000 0.982 109 V HN 0.739 nan 8.190 nan 0.000 0.443 110 T N 3.455 118.012 114.554 0.004 0.000 2.743 110 T HA 0.215 4.565 4.350 0.000 0.000 0.293 110 T C 1.323 176.025 174.700 0.004 0.000 0.945 110 T CA 0.150 62.249 62.100 -0.001 0.000 1.030 110 T CB 1.233 70.096 68.868 -0.008 0.000 0.912 110 T HN 0.971 nan 8.240 nan 0.000 0.483 111 T N 0.964 115.522 114.554 0.007 0.000 2.851 111 T HA 0.441 4.791 4.350 0.000 0.000 0.262 111 T C 0.764 175.471 174.700 0.012 0.000 1.043 111 T CA 0.318 62.429 62.100 0.018 0.000 1.140 111 T CB 0.142 69.026 68.868 0.026 0.000 0.872 111 T HN 0.742 nan 8.240 nan 0.000 0.446 112 A N -0.083 122.734 122.820 -0.004 0.000 2.601 112 A HA 0.678 4.998 4.320 0.000 0.000 0.291 112 A C -1.022 176.542 177.584 -0.034 0.000 1.075 112 A CA -0.833 51.196 52.037 -0.013 0.000 0.671 112 A CB 1.333 20.323 19.000 -0.016 0.000 1.277 112 A HN 0.202 nan 8.150 nan 0.000 0.417 113 S N -0.234 115.444 115.700 -0.037 0.000 2.503 113 S HA 0.587 5.057 4.470 0.000 0.000 0.301 113 S C -0.338 174.209 174.600 -0.089 0.000 1.087 113 S CA -0.534 57.626 58.200 -0.067 0.000 1.042 113 S CB 1.660 64.832 63.200 -0.046 0.000 1.043 113 S HN 0.877 nan 8.310 nan 0.000 0.489 114 V N 3.402 123.212 119.914 -0.175 0.000 2.521 114 V HA 0.180 4.300 4.120 0.000 0.000 0.286 114 V C 0.606 176.617 176.094 -0.139 0.000 1.034 114 V CA 0.035 62.192 62.300 -0.238 0.000 1.045 114 V CB -0.077 31.397 31.823 -0.582 0.000 0.974 114 V HN 0.697 nan 8.190 nan 0.000 0.480 115 R N 5.260 125.732 120.500 -0.046 0.000 2.891 115 R HA 0.337 4.677 4.340 0.000 0.000 0.248 115 R C -0.038 176.310 176.300 0.081 0.000 1.439 115 R CA -0.133 55.985 56.100 0.030 0.000 1.288 115 R CB 0.063 30.406 30.300 0.071 0.000 1.212 115 R HN 0.670 nan 8.270 nan 0.000 0.605 116 L N 2.389 123.664 121.223 0.086 0.000 2.978 116 L HA 0.163 4.503 4.340 0.000 0.000 0.239 116 L C 0.149 177.124 176.870 0.174 0.000 1.293 116 L CA -0.269 54.696 54.840 0.209 0.000 1.085 116 L CB -0.635 41.589 42.059 0.275 0.000 1.432 116 L HN 0.501 nan 8.230 nan 0.000 0.512 117 D N -1.434 119.041 120.400 0.127 0.000 2.497 117 D HA 0.303 4.943 4.640 0.000 0.000 0.243 117 D C 0.676 177.038 176.300 0.103 0.000 1.039 117 D CA -0.433 53.624 54.000 0.095 0.000 1.052 117 D CB 2.068 42.904 40.800 0.060 0.000 1.344 117 D HN -0.055 nan 8.370 nan 0.000 0.553 118 G N -0.842 108.001 108.800 0.071 0.000 2.673 118 G HA2 0.203 4.163 3.960 0.000 0.000 0.208 118 G HA3 0.203 4.163 3.960 0.000 0.000 0.208 118 G C 1.281 176.188 174.900 0.012 0.000 1.128 118 G CA 0.600 45.743 45.100 0.073 0.000 0.805 118 G HN 0.612 nan 8.290 nan 0.000 0.526 119 A N 1.688 124.467 122.820 -0.068 0.000 1.969 119 A HA 0.022 4.342 4.320 0.000 0.000 0.218 119 A C 2.667 180.337 177.584 0.143 0.000 1.169 119 A CA 2.255 54.201 52.037 -0.151 0.000 0.635 119 A CB -0.629 18.338 19.000 -0.054 0.000 0.810 119 A HN 0.668 nan 8.150 nan 0.000 0.445 120 S N 0.306 116.110 115.700 0.175 0.000 2.400 120 S HA -0.122 4.348 4.470 0.000 0.000 0.232 120 S C 1.737 176.503 174.600 0.276 0.000 1.025 120 S CA 1.467 59.812 58.200 0.242 0.000 0.993 120 S CB -0.759 62.526 63.200 0.142 0.000 0.808 120 S HN 0.453 nan 8.310 nan 0.000 0.478 121 L N 0.809 122.174 121.223 0.237 0.000 2.362 121 L HA -0.024 4.316 4.340 0.000 0.000 0.219 121 L C 2.344 179.326 176.870 0.185 0.000 1.134 121 L CA 1.150 56.113 54.840 0.206 0.000 0.807 121 L CB -0.721 41.455 42.059 0.196 0.000 0.927 121 L HN 0.503 nan 8.230 nan 0.000 0.447 122 H N -1.816 117.225 119.070 -0.048 0.000 2.547 122 H HA 0.013 4.569 4.556 0.000 0.000 0.266 122 H C 1.224 176.230 175.328 -0.537 0.000 0.988 122 H CA 0.536 56.409 56.048 -0.292 0.000 1.147 122 H CB 0.385 29.906 29.762 -0.401 0.000 1.365 122 H HN 0.356 nan 8.280 nan 0.000 0.589 123 F N -0.376 119.603 119.950 0.048 0.000 2.699 123 F HA 0.431 4.958 4.527 0.000 0.000 0.295 123 F C 0.793 176.509 175.800 -0.140 0.000 1.052 123 F CA -0.042 57.928 58.000 -0.050 0.000 1.239 123 F CB 1.081 40.039 39.000 -0.069 0.000 1.018 123 F HN -0.043 nan 8.300 nan 0.000 0.627 124 A N 0.566 123.416 122.820 0.050 0.000 2.566 124 A HA 0.615 4.935 4.320 0.000 0.000 0.297 124 A C -2.811 174.797 177.584 0.039 0.000 1.059 124 A CA -1.417 50.567 52.037 -0.088 0.000 0.691 124 A CB 0.662 19.416 19.000 -0.410 0.000 1.282 124 A HN -0.177 nan 8.150 nan 0.000 0.401 125 P HA 0.082 nan 4.420 nan 0.000 0.270 125 P C 0.925 178.309 177.300 0.141 0.000 1.223 125 P CA -0.280 62.872 63.100 0.087 0.000 0.785 125 P CB 0.651 32.397 31.700 0.077 0.000 0.923 126 L N 1.908 123.203 121.223 0.119 0.000 2.129 126 L HA -0.216 4.124 4.340 0.000 0.000 0.212 126 L C 2.304 179.256 176.870 0.137 0.000 1.087 126 L CA 1.942 56.859 54.840 0.127 0.000 0.757 126 L CB -1.293 40.827 42.059 0.103 0.000 0.896 126 L HN 0.482 nan 8.230 nan 0.000 0.434 127 E N -1.106 119.172 120.200 0.130 0.000 2.265 127 E HA -0.261 4.089 4.350 0.000 0.000 0.196 127 E C 0.847 177.525 176.600 0.129 0.000 0.996 127 E CA 0.190 56.656 56.400 0.111 0.000 0.832 127 E CB -0.810 28.944 29.700 0.091 0.000 0.756 127 E HN 0.413 nan 8.360 nan 0.000 0.491 128 F N 4.322 124.297 119.950 0.040 0.000 2.495 128 F HA 0.180 4.707 4.527 0.000 0.000 0.365 128 F C -1.955 173.865 175.800 0.034 0.000 1.090 128 F CA -2.483 55.539 58.000 0.038 0.000 1.235 128 F CB 0.632 39.660 39.000 0.047 0.000 1.119 128 F HN -0.145 nan 8.300 nan 0.000 0.562 129 P HA 0.136 nan 4.420 nan 0.000 0.276 129 P C -1.147 176.145 177.300 -0.014 0.000 1.235 129 P CA -0.370 62.631 63.100 -0.165 0.000 0.772 129 P CB 1.211 32.752 31.700 -0.265 0.000 0.871 130 A N 4.061 126.915 122.820 0.058 0.000 3.077 130 A HA 0.227 4.547 4.320 0.000 0.000 0.255 130 A C 0.358 177.961 177.584 0.032 0.000 1.728 130 A CA -0.327 51.758 52.037 0.080 0.000 1.383 130 A CB -1.002 18.031 19.000 0.055 0.000 1.097 130 A HN 0.474 nan 8.150 nan 0.000 0.634 131 V N 1.556 121.484 119.914 0.023 0.000 2.509 131 V HA 0.655 4.775 4.120 0.000 0.000 0.284 131 V C 0.676 176.792 176.094 0.038 0.000 1.047 131 V CA -0.187 62.118 62.300 0.009 0.000 0.952 131 V CB 1.250 33.056 31.823 -0.028 0.000 0.988 131 V HN 0.855 nan 8.190 nan 0.000 0.469 132 A N 4.367 127.209 122.820 0.037 0.000 2.351 132 A HA 0.377 4.697 4.320 0.000 0.000 0.257 132 A C 0.086 177.712 177.584 0.071 0.000 1.087 132 A CA -0.222 51.842 52.037 0.046 0.000 0.798 132 A CB 0.158 19.176 19.000 0.031 0.000 1.033 132 A HN 1.039 nan 8.150 nan 0.000 0.488 133 D N 0.331 120.776 120.400 0.076 0.000 2.424 133 D HA 0.085 4.725 4.640 0.000 0.000 0.244 133 D C 0.708 177.078 176.300 0.117 0.000 1.134 133 D CA 0.088 54.150 54.000 0.103 0.000 0.881 133 D CB 0.148 41.002 40.800 0.089 0.000 1.191 133 D HN 0.412 nan 8.370 nan 0.000 0.445 134 F N 2.794 122.753 119.950 0.014 0.000 2.134 134 F HA -0.117 4.410 4.527 0.000 0.000 0.299 134 F C 1.853 177.658 175.800 0.010 0.000 1.097 134 F CA 1.409 59.415 58.000 0.009 0.000 1.264 134 F CB 0.120 39.124 39.000 0.006 0.000 1.001 134 F HN 0.535 nan 8.300 nan 0.000 0.479 135 E N -0.512 119.684 120.200 -0.006 0.000 2.077 135 E HA -0.230 4.120 4.350 0.000 0.000 0.193 135 E C 2.319 178.843 176.600 -0.127 0.000 0.989 135 E CA 1.495 57.836 56.400 -0.098 0.000 0.800 135 E CB -0.472 29.245 29.700 0.028 0.000 0.746 135 E HN 0.456 nan 8.360 nan 0.000 0.452 136 C N 0.412 119.675 119.300 -0.062 0.000 2.446 136 C HA -0.082 4.378 4.460 0.000 0.000 0.277 136 C C 2.860 177.801 174.990 -0.082 0.000 1.275 136 C CA 0.998 59.987 59.018 -0.048 0.000 1.727 136 C CB -0.876 26.865 27.740 0.002 0.000 2.010 136 C HN 0.499 nan 8.230 nan 0.000 0.486 137 T N 0.617 115.105 114.554 -0.110 0.000 2.746 137 T HA -0.152 4.198 4.350 0.000 0.000 0.267 137 T C 1.827 176.413 174.700 -0.190 0.000 1.039 137 T CA 2.117 64.142 62.100 -0.124 0.000 1.142 137 T CB -0.506 68.302 68.868 -0.100 0.000 0.866 137 T HN 0.580 nan 8.240 nan 0.000 0.444 138 T N 2.089 116.441 114.554 -0.336 0.000 2.684 138 T HA -0.073 4.277 4.350 0.000 0.000 0.267 138 T C 2.395 176.986 174.700 -0.182 0.000 1.036 138 T CA 1.276 63.175 62.100 -0.334 0.000 1.148 138 T CB -0.580 67.982 68.868 -0.511 0.000 0.863 138 T HN 0.438 nan 8.240 nan 0.000 0.436 139 A N 0.858 123.590 122.820 -0.147 0.000 1.933 139 A HA 0.037 4.357 4.320 0.000 0.000 0.218 139 A C 2.283 179.823 177.584 -0.072 0.000 1.175 139 A CA 1.168 53.150 52.037 -0.091 0.000 0.628 139 A CB -0.760 18.198 19.000 -0.071 0.000 0.814 139 A HN 0.479 nan 8.150 nan 0.000 0.444 140 L N -0.845 120.335 121.223 -0.071 0.000 2.156 140 L HA -0.099 4.241 4.340 0.000 0.000 0.208 140 L C 2.427 179.267 176.870 -0.051 0.000 1.095 140 L CA 0.629 55.439 54.840 -0.050 0.000 0.770 140 L CB -0.255 41.782 42.059 -0.038 0.000 0.914 140 L HN 0.239 nan 8.230 nan 0.000 0.439 141 V N -0.490 119.385 119.914 -0.065 0.000 2.379 141 V HA -0.212 3.908 4.120 0.000 0.000 0.245 141 V C 2.305 178.366 176.094 -0.055 0.000 1.044 141 V CA 1.525 63.791 62.300 -0.057 0.000 1.036 141 V CB -0.309 31.474 31.823 -0.067 0.000 0.664 141 V HN 0.418 nan 8.190 nan 0.000 0.453 142 E N 0.288 120.450 120.200 -0.063 0.000 2.106 142 E HA -0.171 4.179 4.350 0.000 0.000 0.192 142 E C 2.297 178.869 176.600 -0.047 0.000 0.984 142 E CA 1.269 57.637 56.400 -0.053 0.000 0.806 142 E CB -0.254 29.411 29.700 -0.057 0.000 0.750 142 E HN 0.585 nan 8.360 nan 0.000 0.458 143 A N 1.231 124.022 122.820 -0.049 0.000 2.015 143 A HA -0.025 4.295 4.320 0.000 0.000 0.219 143 A C 2.321 179.875 177.584 -0.050 0.000 1.163 143 A CA 1.350 53.358 52.037 -0.048 0.000 0.646 143 A CB -0.365 18.608 19.000 -0.045 0.000 0.806 143 A HN 0.280 nan 8.150 nan 0.000 0.448 144 A N -0.334 122.459 122.820 -0.045 0.000 1.933 144 A HA 0.061 4.381 4.320 0.000 0.000 0.218 144 A C 2.338 179.896 177.584 -0.042 0.000 1.175 144 A CA 2.456 54.469 52.037 -0.040 0.000 0.628 144 A CB -0.714 18.267 19.000 -0.031 0.000 0.814 144 A HN 0.648 nan 8.150 nan 0.000 0.444 145 K N -0.691 119.685 120.400 -0.041 0.000 2.167 145 K HA 0.046 4.367 4.320 0.000 0.000 0.203 145 K C 2.308 178.884 176.600 -0.040 0.000 1.052 145 K CA 1.667 57.933 56.287 -0.036 0.000 0.956 145 K CB -1.158 31.323 32.500 -0.032 0.000 0.735 145 K HN 0.482 nan 8.250 nan 0.000 0.451 146 S N 0.626 116.298 115.700 -0.046 0.000 2.368 146 S HA -0.107 4.363 4.470 0.000 0.000 0.225 146 S C 2.001 176.564 174.600 -0.061 0.000 1.030 146 S CA 1.666 59.837 58.200 -0.048 0.000 0.999 146 S CB -0.426 62.746 63.200 -0.047 0.000 0.844 146 S HN 0.717 nan 8.310 nan 0.000 0.459 147 I N -1.776 118.743 120.570 -0.086 0.000 3.427 147 I HA 0.451 4.621 4.170 0.000 0.000 0.288 147 I C 1.015 177.057 176.117 -0.125 0.000 1.249 147 I CA 0.643 61.863 61.300 -0.133 0.000 1.421 147 I CB -0.212 37.662 38.000 -0.210 0.000 1.086 147 I HN 0.294 nan 8.210 nan 0.000 0.448 148 G N 1.498 110.256 108.800 -0.071 0.000 2.401 148 G HA2 0.050 4.010 3.960 0.000 0.000 0.283 148 G HA3 0.050 4.010 3.960 0.000 0.000 0.283 148 G C -0.018 174.899 174.900 0.027 0.000 1.117 148 G CA -0.027 45.059 45.100 -0.023 0.000 1.051 148 G HN 0.958 nan 8.290 nan 0.000 0.510 149 A N 0.148 122.987 122.820 0.032 0.000 2.337 149 A HA 0.923 5.243 4.320 0.000 0.000 0.331 149 A C 0.601 178.208 177.584 0.038 0.000 1.137 149 A CA 0.104 52.214 52.037 0.122 0.000 0.807 149 A CB 1.070 20.182 19.000 0.186 0.000 1.250 149 A HN 0.952 nan 8.150 nan 0.000 0.468 150 T N 2.584 117.154 114.554 0.027 0.000 2.769 150 T HA 0.432 4.782 4.350 0.000 0.000 0.293 150 T C 0.012 174.640 174.700 -0.120 0.000 0.931 150 T CA 0.541 62.606 62.100 -0.057 0.000 1.139 150 T CB -0.141 68.706 68.868 -0.035 0.000 0.881 150 T HN 0.609 nan 8.240 nan 0.000 0.532 151 T N 4.327 118.747 114.554 -0.224 0.000 2.863 151 T HA 0.414 4.764 4.350 0.000 0.000 0.285 151 T C -0.608 173.852 174.700 -0.401 0.000 1.009 151 T CA -0.843 61.135 62.100 -0.203 0.000 0.989 151 T CB 1.009 69.825 68.868 -0.087 0.000 1.004 151 T HN 0.561 nan 8.240 nan 0.000 0.455 152 H N 0.889 119.970 119.070 0.019 0.000 2.529 152 H HA 0.560 5.116 4.556 0.000 0.000 0.348 152 H C -0.997 174.341 175.328 0.017 0.000 1.079 152 H CA -0.601 55.466 56.048 0.031 0.000 1.198 152 H CB 1.858 31.637 29.762 0.028 0.000 1.521 152 H HN 0.275 nan 8.280 nan 0.000 0.514 153 V N 2.207 122.195 119.914 0.123 0.000 2.459 153 V HA 0.721 4.841 4.120 0.000 0.000 0.295 153 V C 0.565 176.700 176.094 0.069 0.000 1.029 153 V CA -0.215 62.126 62.300 0.069 0.000 0.874 153 V CB 1.373 33.218 31.823 0.037 0.000 0.985 153 V HN 1.103 nan 8.190 nan 0.000 0.438 154 G N 3.070 111.896 108.800 0.044 0.000 2.392 154 G HA2 0.397 4.357 3.960 0.000 0.000 0.260 154 G HA3 0.397 4.357 3.960 0.000 0.000 0.260 154 G C -1.445 173.456 174.900 0.002 0.000 1.226 154 G CA -0.404 44.713 45.100 0.029 0.000 0.913 154 G HN 0.516 nan 8.290 nan 0.000 0.483 155 V N 0.808 120.713 119.914 -0.015 0.000 2.567 155 V HA 0.650 4.770 4.120 0.000 0.000 0.289 155 V C 0.243 176.285 176.094 -0.087 0.000 1.049 155 V CA -0.091 62.181 62.300 -0.047 0.000 0.969 155 V CB 1.369 33.162 31.823 -0.049 0.000 0.995 155 V HN 0.757 nan 8.190 nan 0.000 0.471 156 T N 3.506 117.994 114.554 -0.109 0.000 2.829 156 T HA 0.638 4.988 4.350 0.000 0.000 0.280 156 T C -0.088 174.483 174.700 -0.214 0.000 0.999 156 T CA -0.288 61.726 62.100 -0.144 0.000 0.983 156 T CB 1.615 70.431 68.868 -0.086 0.000 0.968 156 T HN 0.904 nan 8.240 nan 0.000 0.446 157 A N 2.365 124.999 122.820 -0.309 0.000 2.269 157 A HA 0.603 4.923 4.320 0.000 0.000 0.302 157 A C 0.396 177.916 177.584 -0.106 0.000 1.266 157 A CA -0.430 51.389 52.037 -0.363 0.000 0.894 157 A CB 0.306 18.909 19.000 -0.662 0.000 1.147 157 A HN 0.629 nan 8.150 nan 0.000 0.537 158 S N 2.213 117.867 115.700 -0.077 0.000 2.461 158 S HA 0.504 4.974 4.470 0.000 0.000 0.322 158 S C -0.011 174.604 174.600 0.025 0.000 1.063 158 S CA -0.319 57.878 58.200 -0.005 0.000 1.120 158 S CB 0.310 63.501 63.200 -0.015 0.000 0.968 158 S HN 0.938 nan 8.310 nan 0.000 0.467 159 S N 3.246 118.966 115.700 0.034 0.000 2.509 159 S HA 0.359 4.829 4.470 0.000 0.000 0.297 159 S C 0.384 174.977 174.600 -0.012 0.000 1.118 159 S CA -0.617 57.585 58.200 0.003 0.000 1.074 159 S CB 1.210 64.355 63.200 -0.092 0.000 1.038 159 S HN 0.703 nan 8.310 nan 0.000 0.498 160 D N 1.889 122.287 120.400 -0.003 0.000 2.363 160 D HA 0.161 4.801 4.640 0.000 0.000 0.226 160 D C 0.293 176.584 176.300 -0.015 0.000 1.020 160 D CA 0.858 54.861 54.000 0.005 0.000 0.892 160 D CB 0.333 41.153 40.800 0.034 0.000 0.900 160 D HN 0.478 nan 8.370 nan 0.000 0.531 161 T N -1.816 112.698 114.554 -0.067 0.000 2.900 161 T HA 0.203 4.553 4.350 0.000 0.000 0.303 161 T C -0.066 174.582 174.700 -0.087 0.000 1.142 161 T CA -0.734 61.337 62.100 -0.048 0.000 1.007 161 T CB 0.705 69.527 68.868 -0.077 0.000 1.156 161 T HN -0.149 nan 8.240 nan 0.000 0.490 162 F N 2.166 122.007 119.950 -0.182 0.000 2.335 162 F HA 0.220 4.747 4.527 0.000 0.000 0.296 162 F C 0.793 176.295 175.800 -0.496 0.000 1.091 162 F CA 1.021 58.804 58.000 -0.361 0.000 1.399 162 F CB 0.092 38.825 39.000 -0.445 0.000 1.067 162 F HN 0.695 nan 8.300 nan 0.000 0.520 163 Y N 0.486 120.727 120.300 -0.098 0.000 2.344 163 Y HA 0.152 4.702 4.550 0.000 0.000 0.261 163 Y C -0.480 175.234 175.900 -0.309 0.000 1.080 163 Y CA 0.426 58.425 58.100 -0.169 0.000 1.151 163 Y CB -1.908 36.540 38.460 -0.020 0.000 1.059 163 Y HN -0.216 nan 8.280 nan 0.000 0.490 164 P HA -0.070 nan 4.420 nan 0.000 0.217 164 P C 1.426 178.457 177.300 -0.448 0.000 1.151 164 P CA 2.112 65.065 63.100 -0.245 0.000 0.828 164 P CB -0.194 31.418 31.700 -0.147 0.000 0.788 165 G N -0.278 108.132 108.800 -0.651 0.000 2.679 165 G HA2 -0.160 3.800 3.960 0.000 0.000 0.212 165 G HA3 -0.160 3.800 3.960 0.000 0.000 0.212 165 G C 1.261 175.776 174.900 -0.642 0.000 1.137 165 G CA 0.198 44.664 45.100 -1.057 0.000 0.787 165 G HN 0.363 nan 8.290 nan 0.000 0.534 166 Q N -0.512 118.873 119.800 -0.691 0.000 2.172 166 Q HA 0.199 4.539 4.340 0.000 0.000 0.217 166 Q C -0.118 175.560 176.000 -0.537 0.000 0.832 166 Q CA -0.328 54.826 55.803 -1.082 0.000 1.010 166 Q CB 0.572 28.525 28.738 -1.308 0.000 1.133 166 Q HN 0.510 nan 8.270 nan 0.000 0.489 167 E N 1.684 121.691 120.200 -0.321 0.000 2.228 167 E HA -0.237 4.113 4.350 0.000 0.000 0.213 167 E C -0.826 175.603 176.600 -0.286 0.000 1.282 167 E CA 0.284 56.532 56.400 -0.252 0.000 0.707 167 E CB -0.361 29.337 29.700 -0.003 0.000 1.150 167 E HN 0.324 nan 8.360 nan 0.000 0.362 168 R N 0.144 120.458 120.500 -0.311 0.000 2.297 168 R HA 0.214 4.554 4.340 0.000 0.000 0.308 168 R C 0.255 176.431 176.300 -0.207 0.000 1.029 168 R CA -0.178 55.839 56.100 -0.139 0.000 0.929 168 R CB 0.545 30.832 30.300 -0.021 0.000 1.046 168 R HN 0.206 nan 8.270 nan 0.000 0.461 169 Y N 0.137 120.474 120.300 0.061 0.000 2.444 169 Y HA 0.002 4.552 4.550 0.000 0.000 0.249 169 Y C 0.625 176.554 175.900 0.048 0.000 1.134 169 Y CA -0.274 57.853 58.100 0.047 0.000 1.261 169 Y CB 0.564 39.041 38.460 0.028 0.000 1.143 169 Y HN 0.534 nan 8.280 nan 0.000 0.523 170 D N 1.474 121.991 120.400 0.195 0.000 2.688 170 D HA 0.040 4.680 4.640 0.000 0.000 0.228 170 D C 0.259 176.621 176.300 0.103 0.000 1.116 170 D CA 0.293 54.382 54.000 0.148 0.000 1.023 170 D CB -0.252 40.642 40.800 0.158 0.000 1.100 170 D HN 0.239 nan 8.370 nan 0.000 0.487 171 T N -3.404 111.177 114.554 0.045 0.000 2.693 171 T HA 0.202 4.552 4.350 0.000 0.000 0.278 171 T C 0.825 175.530 174.700 0.008 0.000 0.994 171 T CA -0.919 61.153 62.100 -0.046 0.000 1.033 171 T CB 0.979 69.787 68.868 -0.100 0.000 1.342 171 T HN 0.124 nan 8.240 nan 0.000 0.538 172 Y N 1.100 121.333 120.300 -0.111 0.000 2.163 172 Y HA -0.045 4.505 4.550 0.000 0.000 0.288 172 Y C 2.798 178.677 175.900 -0.034 0.000 1.136 172 Y CA 2.340 60.399 58.100 -0.068 0.000 1.147 172 Y CB -0.205 38.207 38.460 -0.081 0.000 0.987 172 Y HN 0.708 nan 8.280 nan 0.000 0.509 173 S N -0.885 114.726 115.700 -0.149 0.000 2.446 173 S HA 0.147 4.617 4.470 0.000 0.000 0.225 173 S C 1.814 176.353 174.600 -0.100 0.000 1.016 173 S CA 0.616 58.696 58.200 -0.200 0.000 0.943 173 S CB -0.426 62.749 63.200 -0.042 0.000 0.786 173 S HN 0.955 nan 8.310 nan 0.000 0.508 174 G N 2.052 110.837 108.800 -0.025 0.000 2.155 174 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 174 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 174 G C 0.015 175.010 174.900 0.157 0.000 0.983 174 G CA 0.440 45.578 45.100 0.063 0.000 0.676 174 G HN 1.023 nan 8.290 nan 0.000 0.528 175 R N -1.431 119.129 120.500 0.100 0.000 2.832 175 R HA 0.834 5.174 4.340 0.000 0.000 0.271 175 R C -1.093 175.235 176.300 0.047 0.000 0.996 175 R CA -1.034 55.148 56.100 0.135 0.000 0.977 175 R CB 2.259 32.608 30.300 0.082 0.000 1.168 175 R HN 0.239 nan 8.270 nan 0.000 0.482 176 V N 2.503 122.461 119.914 0.074 0.000 2.531 176 V HA 0.225 4.345 4.120 0.000 0.000 0.301 176 V C -0.021 176.137 176.094 0.107 0.000 1.034 176 V CA -1.051 61.242 62.300 -0.012 0.000 0.865 176 V CB 1.842 33.532 31.823 -0.221 0.000 0.995 176 V HN 0.688 nan 8.190 nan 0.000 0.424 177 V N 6.028 126.022 119.914 0.134 0.000 2.928 177 V HA 0.006 4.126 4.120 0.000 0.000 0.307 177 V C 1.911 178.115 176.094 0.182 0.000 1.105 177 V CA 0.750 63.152 62.300 0.169 0.000 1.223 177 V CB 0.786 32.736 31.823 0.212 0.000 0.930 177 V HN 0.972 nan 8.190 nan 0.000 0.499 178 R N 3.110 123.691 120.500 0.135 0.000 2.140 178 R HA -0.265 4.075 4.340 0.000 0.000 0.250 178 R C 1.940 178.291 176.300 0.086 0.000 1.150 178 R CA 2.716 58.876 56.100 0.101 0.000 0.966 178 R CB -0.534 29.812 30.300 0.076 0.000 0.869 178 R HN 0.990 nan 8.270 nan 0.000 0.445 179 H N -0.971 118.084 119.070 -0.024 0.000 2.387 179 H HA -0.132 4.424 4.556 0.000 0.000 0.299 179 H C 1.086 176.218 175.328 -0.327 0.000 1.099 179 H CA 2.166 58.097 56.048 -0.195 0.000 1.315 179 H CB -0.152 29.445 29.762 -0.276 0.000 1.380 179 H HN 0.227 nan 8.280 nan 0.000 0.513 180 F N -0.148 119.810 119.950 0.013 0.000 2.695 180 F HA 0.212 4.740 4.527 0.000 0.000 0.303 180 F C 0.917 176.698 175.800 -0.032 0.000 1.091 180 F CA -0.253 57.727 58.000 -0.034 0.000 1.300 180 F CB 0.319 39.336 39.000 0.028 0.000 1.071 180 F HN -0.192 nan 8.300 nan 0.000 0.578 181 K N 0.950 121.422 120.400 0.120 0.000 2.436 181 K HA 0.166 4.486 4.320 0.000 0.000 0.282 181 K C 1.110 177.733 176.600 0.037 0.000 1.044 181 K CA 0.854 57.212 56.287 0.118 0.000 1.028 181 K CB 0.359 32.925 32.500 0.110 0.000 0.919 181 K HN 0.411 nan 8.250 nan 0.000 0.474 182 G N 2.252 111.092 108.800 0.068 0.000 2.168 182 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 182 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 182 G C 0.865 175.698 174.900 -0.113 0.000 0.997 182 G CA 0.931 46.026 45.100 -0.009 0.000 0.708 182 G HN 0.682 nan 8.290 nan 0.000 0.520 183 S N -0.955 114.684 115.700 -0.102 0.000 2.377 183 S HA 0.068 4.538 4.470 0.000 0.000 0.223 183 S C 2.258 176.631 174.600 -0.378 0.000 1.030 183 S CA 1.479 59.482 58.200 -0.328 0.000 0.970 183 S CB -0.265 62.914 63.200 -0.035 0.000 0.830 183 S HN 0.621 nan 8.310 nan 0.000 0.473 184 M N 1.482 121.113 119.600 0.051 0.000 2.108 184 M HA -0.118 4.362 4.480 0.000 0.000 0.261 184 M C 2.384 178.720 176.300 0.059 0.000 1.066 184 M CA 1.869 57.301 55.300 0.220 0.000 1.107 184 M CB -0.271 32.505 32.600 0.293 0.000 1.356 184 M HN 0.426 nan 8.290 nan 0.000 0.406 185 E N -0.201 119.992 120.200 -0.011 0.000 2.077 185 E HA -0.224 4.126 4.350 0.000 0.000 0.193 185 E C 1.900 178.449 176.600 -0.085 0.000 0.989 185 E CA 1.222 57.604 56.400 -0.030 0.000 0.800 185 E CB 0.017 29.698 29.700 -0.033 0.000 0.746 185 E HN 0.537 nan 8.360 nan 0.000 0.452 186 E N -0.244 119.820 120.200 -0.227 0.000 2.051 186 E HA -0.194 4.156 4.350 0.000 0.000 0.192 186 E C 1.890 178.397 176.600 -0.155 0.000 0.991 186 E CA 1.117 57.335 56.400 -0.303 0.000 0.799 186 E CB -0.339 29.003 29.700 -0.596 0.000 0.748 186 E HN 0.479 nan 8.360 nan 0.000 0.449 187 W N 1.444 122.737 121.300 -0.011 0.000 2.363 187 W HA -0.167 4.493 4.660 0.000 0.000 0.296 187 W C 2.559 179.042 176.519 -0.060 0.000 1.212 187 W CA 0.229 57.546 57.345 -0.047 0.000 1.260 187 W CB -0.264 29.137 29.460 -0.097 0.000 1.131 187 W HN 0.159 nan 8.180 nan 0.000 0.530 188 Q N 0.416 120.305 119.800 0.148 0.000 2.050 188 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 188 Q C 2.510 178.546 176.000 0.060 0.000 0.980 188 Q CA 1.784 57.632 55.803 0.075 0.000 0.840 188 Q CB -0.601 28.166 28.738 0.049 0.000 0.898 188 Q HN 0.329 nan 8.270 nan 0.000 0.424 189 A N 0.390 123.236 122.820 0.043 0.000 2.015 189 A HA -0.103 4.217 4.320 0.000 0.000 0.219 189 A C 1.829 179.440 177.584 0.046 0.000 1.163 189 A CA 1.062 53.116 52.037 0.029 0.000 0.646 189 A CB -0.298 18.703 19.000 0.001 0.000 0.806 189 A HN 0.299 nan 8.150 nan 0.000 0.448 190 M N -1.207 118.442 119.600 0.082 0.000 2.561 190 M HA 0.167 4.647 4.480 0.000 0.000 0.238 190 M C 1.303 177.652 176.300 0.082 0.000 1.131 190 M CA 0.742 56.101 55.300 0.099 0.000 1.046 190 M CB 0.247 32.952 32.600 0.176 0.000 1.532 190 M HN 0.603 nan 8.290 nan 0.000 0.497 191 G N 0.584 109.425 108.800 0.069 0.000 2.159 191 G HA2 -0.209 3.751 3.960 0.000 0.000 0.256 191 G HA3 -0.209 3.751 3.960 0.000 0.000 0.256 191 G C 0.089 175.011 174.900 0.037 0.000 0.977 191 G CA -0.162 44.970 45.100 0.054 0.000 0.652 191 G HN 0.314 nan 8.290 nan 0.000 0.531 192 V N 1.795 121.728 119.914 0.032 0.000 2.599 192 V HA 0.169 4.289 4.120 0.000 0.000 0.300 192 V C 1.867 177.914 176.094 -0.079 0.000 1.034 192 V CA 1.208 63.483 62.300 -0.042 0.000 1.115 192 V CB 1.143 32.920 31.823 -0.077 0.000 0.934 192 V HN 0.412 nan 8.190 nan 0.000 0.485 193 M N 3.572 123.108 119.600 -0.106 0.000 2.287 193 M HA 0.118 4.598 4.480 0.000 0.000 0.266 193 M C 0.660 176.855 176.300 -0.176 0.000 1.079 193 M CA 1.214 56.438 55.300 -0.127 0.000 1.146 193 M CB -0.078 32.461 32.600 -0.101 0.000 1.374 193 M HN 0.979 nan 8.290 nan 0.000 0.435 194 N N -2.092 116.477 118.700 -0.219 0.000 3.046 194 N HA 0.296 5.036 4.740 0.000 0.000 0.243 194 N C -1.827 173.506 175.510 -0.295 0.000 1.452 194 N CA -0.920 52.003 53.050 -0.212 0.000 0.882 194 N CB 1.092 39.514 38.487 -0.107 0.000 1.425 194 N HN -0.033 nan 8.380 nan 0.000 0.517 195 Y N -0.503 119.742 120.300 -0.091 0.000 2.364 195 Y HA 0.467 5.017 4.550 0.000 0.000 0.340 195 Y C -0.276 175.569 175.900 -0.093 0.000 0.975 195 Y CA -0.406 57.626 58.100 -0.113 0.000 1.089 195 Y CB 1.787 40.158 38.460 -0.148 0.000 1.192 195 Y HN 0.850 nan 8.280 nan 0.000 0.454 196 E N 0.620 120.881 120.200 0.102 0.000 2.391 196 E HA 0.517 4.867 4.350 0.000 0.000 0.256 196 E C -0.951 175.676 176.600 0.044 0.000 0.975 196 E CA -0.823 55.612 56.400 0.058 0.000 0.881 196 E CB 1.281 31.003 29.700 0.037 0.000 1.728 196 E HN 0.522 nan 8.360 nan 0.000 0.446 197 M N -0.661 118.960 119.600 0.036 0.000 2.327 197 M HA 0.338 4.818 4.480 0.000 0.000 0.365 197 M C -0.068 176.243 176.300 0.019 0.000 0.992 197 M CA 0.236 55.553 55.300 0.028 0.000 0.985 197 M CB 0.762 33.386 32.600 0.040 0.000 1.673 197 M HN 0.538 nan 8.290 nan 0.000 0.586 198 E N -0.634 119.575 120.200 0.015 0.000 2.500 198 E HA 0.058 4.408 4.350 0.000 0.000 0.217 198 E C 1.830 178.426 176.600 -0.006 0.000 0.848 198 E CA 0.603 57.007 56.400 0.007 0.000 1.217 198 E CB 0.539 30.246 29.700 0.012 0.000 1.217 198 E HN 0.322 nan 8.360 nan 0.000 0.573 199 S N 1.015 116.712 115.700 -0.005 0.000 2.368 199 S HA -0.136 4.334 4.470 0.000 0.000 0.225 199 S C 2.261 176.850 174.600 -0.017 0.000 1.030 199 S CA 1.032 59.224 58.200 -0.012 0.000 0.999 199 S CB -0.357 62.837 63.200 -0.010 0.000 0.844 199 S HN 0.225 nan 8.310 nan 0.000 0.459 200 A N 1.812 124.626 122.820 -0.010 0.000 1.892 200 A HA -0.085 4.235 4.320 0.000 0.000 0.218 200 A C 2.478 180.061 177.584 -0.001 0.000 1.188 200 A CA 2.371 54.409 52.037 0.002 0.000 0.631 200 A CB -1.830 17.179 19.000 0.014 0.000 0.822 200 A HN 0.586 nan 8.150 nan 0.000 0.447 201 T N -0.082 114.465 114.554 -0.013 0.000 2.674 201 T HA -0.140 4.210 4.350 0.000 0.000 0.265 201 T C 1.889 176.502 174.700 -0.144 0.000 1.039 201 T CA 1.565 63.639 62.100 -0.044 0.000 1.150 201 T CB -0.461 68.393 68.868 -0.024 0.000 0.864 201 T HN 0.385 nan 8.240 nan 0.000 0.427 202 L N 0.988 122.134 121.223 -0.128 0.000 1.989 202 L HA -0.047 4.293 4.340 0.000 0.000 0.211 202 L C 2.235 179.006 176.870 -0.165 0.000 1.071 202 L CA 1.731 56.462 54.840 -0.181 0.000 0.749 202 L CB -0.648 41.341 42.059 -0.115 0.000 0.890 202 L HN 0.246 nan 8.230 nan 0.000 0.431 203 L N -1.149 120.028 121.223 -0.077 0.000 2.046 203 L HA -0.202 4.138 4.340 0.000 0.000 0.208 203 L C 2.407 179.275 176.870 -0.002 0.000 1.077 203 L CA 1.774 56.598 54.840 -0.026 0.000 0.747 203 L CB -1.207 40.856 42.059 0.008 0.000 0.896 203 L HN 0.335 nan 8.230 nan 0.000 0.432 204 T N 0.602 115.154 114.554 -0.003 0.000 2.674 204 T HA -0.226 4.124 4.350 0.000 0.000 0.265 204 T C 1.863 176.496 174.700 -0.112 0.000 1.039 204 T CA 1.948 64.079 62.100 0.051 0.000 1.150 204 T CB -0.277 68.640 68.868 0.082 0.000 0.864 204 T HN 0.447 nan 8.240 nan 0.000 0.427 205 M N 0.280 119.664 119.600 -0.360 0.000 2.213 205 M HA -0.040 4.440 4.480 0.000 0.000 0.263 205 M C 2.204 178.264 176.300 -0.400 0.000 1.062 205 M CA 1.557 56.428 55.300 -0.715 0.000 1.105 205 M CB -1.054 30.623 32.600 -1.538 0.000 1.385 205 M HN 0.199 nan 8.290 nan 0.000 0.417 206 C N 1.189 120.330 119.300 -0.265 0.000 2.500 206 C HA 0.208 4.668 4.460 0.000 0.000 0.279 206 C C 3.252 178.232 174.990 -0.016 0.000 1.288 206 C CA 0.913 59.846 59.018 -0.141 0.000 1.710 206 C CB -1.032 26.642 27.740 -0.110 0.000 2.052 206 C HN 0.764 nan 8.230 nan 0.000 0.488 207 A N 0.950 123.798 122.820 0.047 0.000 2.067 207 A HA -0.102 4.218 4.320 0.000 0.000 0.219 207 A C 2.111 179.812 177.584 0.195 0.000 1.158 207 A CA 1.987 54.123 52.037 0.165 0.000 0.661 207 A CB -0.524 18.637 19.000 0.268 0.000 0.801 207 A HN 0.702 nan 8.150 nan 0.000 0.452 208 S N -1.965 113.748 115.700 0.022 0.000 2.556 208 S HA 0.181 4.651 4.470 0.000 0.000 0.216 208 S C 0.955 175.524 174.600 -0.052 0.000 0.970 208 S CA 0.198 58.317 58.200 -0.135 0.000 0.912 208 S CB 0.115 63.023 63.200 -0.486 0.000 0.790 208 S HN 0.621 nan 8.310 nan 0.000 0.504 209 Q N 0.215 120.007 119.800 -0.014 0.000 2.093 209 Q HA 0.345 4.685 4.340 0.000 0.000 0.217 209 Q C 0.686 176.706 176.000 0.033 0.000 0.785 209 Q CA 0.106 55.913 55.803 0.008 0.000 1.038 209 Q CB 1.131 29.865 28.738 -0.008 0.000 1.190 209 Q HN 0.646 nan 8.270 nan 0.000 0.468 210 G N 1.470 110.299 108.800 0.049 0.000 2.147 210 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 210 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 210 G C -0.139 174.805 174.900 0.074 0.000 1.005 210 G CA 0.119 45.255 45.100 0.062 0.000 0.713 210 G HN 0.242 nan 8.290 nan 0.000 0.515 211 L N -0.190 121.082 121.223 0.081 0.000 2.325 211 L HA 0.612 4.952 4.340 0.000 0.000 0.278 211 L C 0.993 177.946 176.870 0.138 0.000 1.023 211 L CA -1.078 53.843 54.840 0.135 0.000 0.811 211 L CB 1.333 43.495 42.059 0.172 0.000 1.249 211 L HN 0.057 nan 8.230 nan 0.000 0.431 212 R N 2.111 122.708 120.500 0.160 0.000 2.308 212 R HA 0.710 5.050 4.340 0.000 0.000 0.305 212 R C -0.628 175.780 176.300 0.179 0.000 1.053 212 R CA -0.406 55.773 56.100 0.132 0.000 0.957 212 R CB 1.360 31.712 30.300 0.087 0.000 1.022 212 R HN 0.702 nan 8.270 nan 0.000 0.461 213 A N 1.694 124.591 122.820 0.128 0.000 2.422 213 A HA 0.740 5.060 4.320 0.000 0.000 0.302 213 A C -0.602 177.026 177.584 0.074 0.000 1.041 213 A CA -0.659 51.453 52.037 0.124 0.000 0.708 213 A CB 2.064 21.109 19.000 0.074 0.000 1.257 213 A HN 0.760 nan 8.150 nan 0.000 0.414 214 G N 0.148 108.989 108.800 0.068 0.000 2.481 214 G HA2 0.653 4.613 3.960 0.000 0.000 0.315 214 G HA3 0.653 4.613 3.960 0.000 0.000 0.315 214 G C -1.056 173.864 174.900 0.033 0.000 1.231 214 G CA -0.571 44.550 45.100 0.035 0.000 0.968 214 G HN 0.956 nan 8.290 nan 0.000 0.482 215 M N 2.203 121.813 119.600 0.018 0.000 2.204 215 M HA 0.695 5.175 4.480 0.000 0.000 0.293 215 M C -1.767 174.539 176.300 0.010 0.000 0.994 215 M CA -0.878 54.431 55.300 0.015 0.000 0.925 215 M CB 1.832 34.438 32.600 0.009 0.000 1.577 215 M HN 0.554 nan 8.290 nan 0.000 0.439 216 V N 4.052 123.973 119.914 0.013 0.000 2.925 216 V HA 1.038 5.158 4.120 0.000 0.000 0.311 216 V C -1.543 174.561 176.094 0.016 0.000 1.104 216 V CA 0.001 62.308 62.300 0.012 0.000 0.954 216 V CB 2.077 33.905 31.823 0.009 0.000 1.022 216 V HN 1.135 nan 8.190 nan 0.000 0.427 217 A N 3.501 126.333 122.820 0.019 0.000 2.549 217 A HA 0.891 5.211 4.320 0.000 0.000 0.297 217 A C -0.280 177.319 177.584 0.026 0.000 1.061 217 A CA -0.113 51.937 52.037 0.020 0.000 0.690 217 A CB 1.886 20.895 19.000 0.016 0.000 1.287 217 A HN 1.471 nan 8.150 nan 0.000 0.402 218 G N 0.223 109.038 108.800 0.025 0.000 2.332 218 G HA2 0.520 4.480 3.960 0.000 0.000 0.310 218 G HA3 0.520 4.480 3.960 0.000 0.000 0.310 218 G C -0.475 174.437 174.900 0.019 0.000 1.123 218 G CA -0.330 44.787 45.100 0.028 0.000 0.873 218 G HN 0.898 nan 8.290 nan 0.000 0.460 219 V N 4.101 124.024 119.914 0.016 0.000 2.439 219 V HA 0.089 4.209 4.120 0.000 0.000 0.271 219 V C 1.337 177.432 176.094 0.002 0.000 1.040 219 V CA 0.089 62.391 62.300 0.004 0.000 1.002 219 V CB 0.489 32.307 31.823 -0.008 0.000 1.000 219 V HN 0.770 nan 8.190 nan 0.000 0.477 220 I N 2.990 123.564 120.570 0.008 0.000 4.035 220 I HA 0.447 4.618 4.170 0.000 0.000 0.321 220 I C 0.327 176.450 176.117 0.010 0.000 1.289 220 I CA 0.390 61.695 61.300 0.009 0.000 1.236 220 I CB 0.801 38.811 38.000 0.016 0.000 1.076 220 I HN 0.397 nan 8.210 nan 0.000 0.418 221 V N 1.602 121.522 119.914 0.010 0.000 3.012 221 V HA 0.435 4.555 4.120 0.000 0.000 0.307 221 V C -1.555 174.536 176.094 -0.004 0.000 1.166 221 V CA -0.612 61.694 62.300 0.008 0.000 0.974 221 V CB 2.504 34.341 31.823 0.023 0.000 1.040 221 V HN 0.347 nan 8.190 nan 0.000 0.428 222 N N 4.089 122.784 118.700 -0.008 0.000 2.407 222 N HA 0.372 5.112 4.740 0.000 0.000 0.277 222 N C 0.584 176.093 175.510 -0.002 0.000 0.995 222 N CA -0.610 52.429 53.050 -0.018 0.000 0.903 222 N CB 1.855 40.321 38.487 -0.035 0.000 1.218 222 N HN 0.532 nan 8.380 nan 0.000 0.487 223 R N 0.971 121.476 120.500 0.008 0.000 2.285 223 R HA -0.030 4.310 4.340 0.000 0.000 0.213 223 R C 1.230 177.547 176.300 0.028 0.000 1.068 223 R CA 0.968 57.084 56.100 0.026 0.000 1.004 223 R CB -0.476 29.859 30.300 0.057 0.000 0.873 223 R HN 0.675 nan 8.270 nan 0.000 0.467 224 T N -2.656 111.907 114.554 0.015 0.000 3.086 224 T HA 0.022 4.372 4.350 0.000 0.000 0.250 224 T C 1.569 176.277 174.700 0.013 0.000 1.074 224 T CA 0.129 62.239 62.100 0.016 0.000 0.988 224 T CB 0.268 69.143 68.868 0.010 0.000 0.988 224 T HN 0.381 nan 8.240 nan 0.000 0.530 225 Q N 0.120 119.926 119.800 0.009 0.000 2.527 225 Q HA 0.248 4.588 4.340 0.000 0.000 0.252 225 Q C 0.658 176.666 176.000 0.013 0.000 0.827 225 Q CA -0.366 55.442 55.803 0.009 0.000 0.979 225 Q CB 0.262 29.003 28.738 0.004 0.000 1.248 225 Q HN 0.537 nan 8.270 nan 0.000 0.578 226 Q N -0.702 119.107 119.800 0.014 0.000 2.534 226 Q HA 0.340 4.680 4.340 0.000 0.000 0.290 226 Q C -0.461 175.553 176.000 0.024 0.000 0.991 226 Q CA -0.488 55.326 55.803 0.019 0.000 0.783 226 Q CB 1.637 30.384 28.738 0.016 0.000 1.470 226 Q HN 0.017 nan 8.270 nan 0.000 0.406 227 E N 0.662 120.881 120.200 0.032 0.000 2.306 227 E HA 0.339 4.689 4.350 0.000 0.000 0.201 227 E C 0.204 176.834 176.600 0.051 0.000 0.874 227 E CA 0.109 56.534 56.400 0.041 0.000 0.972 227 E CB 0.549 30.281 29.700 0.053 0.000 0.957 227 E HN 0.678 nan 8.360 nan 0.000 0.492 228 I N 4.843 125.440 120.570 0.045 0.000 2.396 228 I HA 0.111 4.281 4.170 0.000 0.000 0.289 228 I C -2.005 174.131 176.117 0.033 0.000 1.056 228 I CA -1.680 59.646 61.300 0.044 0.000 1.365 228 I CB 0.723 38.745 38.000 0.038 0.000 1.407 228 I HN -0.116 nan 8.210 nan 0.000 0.509 229 P HA 0.093 nan 4.420 nan 0.000 0.271 229 P C -0.729 176.580 177.300 0.014 0.000 1.216 229 P CA -0.298 62.816 63.100 0.023 0.000 0.771 229 P CB 0.600 32.316 31.700 0.027 0.000 0.864 230 N N 1.247 119.952 118.700 0.008 0.000 2.508 230 N HA 0.224 4.964 4.740 0.000 0.000 0.264 230 N C 1.437 176.947 175.510 0.000 0.000 1.216 230 N CA 0.080 53.132 53.050 0.004 0.000 0.943 230 N CB 0.685 39.172 38.487 0.000 0.000 1.113 230 N HN 0.383 nan 8.380 nan 0.000 0.447 231 A N 2.503 125.323 122.820 -0.001 0.000 1.897 231 A HA -0.132 4.188 4.320 0.000 0.000 0.215 231 A C 1.886 179.467 177.584 -0.006 0.000 1.181 231 A CA 1.136 53.171 52.037 -0.003 0.000 0.620 231 A CB -0.627 18.371 19.000 -0.003 0.000 0.821 231 A HN 0.857 nan 8.150 nan 0.000 0.443 232 E N -0.255 119.941 120.200 -0.006 0.000 2.046 232 E HA -0.132 4.218 4.350 0.000 0.000 0.190 232 E C 1.946 178.538 176.600 -0.013 0.000 0.982 232 E CA 1.748 58.143 56.400 -0.009 0.000 0.800 232 E CB -0.241 29.454 29.700 -0.008 0.000 0.756 232 E HN 0.521 nan 8.360 nan 0.000 0.449 233 T N 1.693 116.239 114.554 -0.013 0.000 2.821 233 T HA -0.112 4.238 4.350 0.000 0.000 0.267 233 T C 1.961 176.650 174.700 -0.018 0.000 1.046 233 T CA 1.080 63.168 62.100 -0.020 0.000 1.139 233 T CB -0.168 68.689 68.868 -0.018 0.000 0.871 233 T HN 0.160 nan 8.240 nan 0.000 0.454 234 M N 1.256 120.849 119.600 -0.011 0.000 2.108 234 M HA -0.223 4.257 4.480 0.000 0.000 0.257 234 M C 2.860 179.155 176.300 -0.009 0.000 1.071 234 M CA 2.325 57.620 55.300 -0.008 0.000 1.093 234 M CB -0.517 32.080 32.600 -0.005 0.000 1.345 234 M HN 0.422 nan 8.290 nan 0.000 0.403 235 K N -0.347 120.047 120.400 -0.010 0.000 2.155 235 K HA -0.146 4.174 4.320 0.000 0.000 0.203 235 K C 1.585 178.182 176.600 -0.004 0.000 1.052 235 K CA 1.514 57.797 56.287 -0.008 0.000 0.948 235 K CB -0.833 31.661 32.500 -0.009 0.000 0.728 235 K HN 0.590 nan 8.250 nan 0.000 0.448 236 Q N -0.321 119.470 119.800 -0.016 0.000 2.083 236 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 236 Q C 2.578 178.552 176.000 -0.043 0.000 0.969 236 Q CA 2.056 57.840 55.803 -0.032 0.000 0.838 236 Q CB -0.083 28.618 28.738 -0.063 0.000 0.900 236 Q HN 0.776 nan 8.270 nan 0.000 0.436 237 T N -1.504 113.028 114.554 -0.038 0.000 2.904 237 T HA -0.155 4.195 4.350 0.000 0.000 0.267 237 T C 1.579 176.296 174.700 0.028 0.000 1.059 237 T CA 1.383 63.472 62.100 -0.018 0.000 1.137 237 T CB -0.055 68.804 68.868 -0.016 0.000 0.879 237 T HN 0.280 nan 8.240 nan 0.000 0.467 238 E N 0.260 120.471 120.200 0.019 0.000 2.077 238 E HA -0.093 4.257 4.350 0.000 0.000 0.193 238 E C 2.414 179.036 176.600 0.037 0.000 0.989 238 E CA 1.136 57.548 56.400 0.021 0.000 0.800 238 E CB -0.355 29.347 29.700 0.004 0.000 0.746 238 E HN 0.531 nan 8.360 nan 0.000 0.452 239 S N -0.872 114.858 115.700 0.051 0.000 2.359 239 S HA -0.200 4.270 4.470 0.000 0.000 0.224 239 S C 1.816 176.482 174.600 0.110 0.000 1.035 239 S CA 1.123 59.365 58.200 0.070 0.000 1.018 239 S CB -0.299 62.952 63.200 0.086 0.000 0.876 239 S HN 0.440 nan 8.310 nan 0.000 0.448 240 H N -0.048 119.014 119.070 -0.013 0.000 2.357 240 H HA -0.014 4.542 4.556 0.000 0.000 0.301 240 H C 2.396 177.717 175.328 -0.012 0.000 1.082 240 H CA 1.169 57.210 56.048 -0.012 0.000 1.342 240 H CB -0.166 29.590 29.762 -0.009 0.000 1.389 240 H HN 0.510 nan 8.280 nan 0.000 0.511 241 A N 0.468 123.355 122.820 0.111 0.000 1.930 241 A HA -0.091 4.229 4.320 0.000 0.000 0.217 241 A C 2.656 180.251 177.584 0.019 0.000 1.175 241 A CA 1.122 53.190 52.037 0.052 0.000 0.627 241 A CB -0.677 18.350 19.000 0.045 0.000 0.815 241 A HN 0.195 nan 8.150 nan 0.000 0.443 242 V N -0.095 119.828 119.914 0.015 0.000 2.427 242 V HA -0.224 3.896 4.120 0.000 0.000 0.248 242 V C 2.437 178.519 176.094 -0.019 0.000 1.051 242 V CA 2.255 64.552 62.300 -0.005 0.000 1.048 242 V CB -0.555 31.261 31.823 -0.011 0.000 0.666 242 V HN 0.537 nan 8.190 nan 0.000 0.456 243 K N -0.395 119.988 120.400 -0.028 0.000 2.097 243 K HA -0.087 4.233 4.320 0.000 0.000 0.206 243 K C 1.988 178.555 176.600 -0.055 0.000 1.049 243 K CA 1.378 57.632 56.287 -0.054 0.000 0.933 243 K CB -0.206 32.236 32.500 -0.096 0.000 0.717 243 K HN 0.384 nan 8.250 nan 0.000 0.442 244 I N -0.124 120.417 120.570 -0.048 0.000 2.252 244 I HA -0.250 3.920 4.170 0.000 0.000 0.245 244 I C 2.182 178.281 176.117 -0.030 0.000 1.102 244 I CA 0.788 62.063 61.300 -0.042 0.000 1.385 244 I CB -0.105 37.877 38.000 -0.029 0.000 1.064 244 I HN -0.018 nan 8.210 nan 0.000 0.414 245 V N 0.205 120.107 119.914 -0.019 0.000 2.490 245 V HA -0.203 3.917 4.120 0.000 0.000 0.250 245 V C 2.311 178.395 176.094 -0.017 0.000 1.061 245 V CA 1.656 63.948 62.300 -0.013 0.000 1.064 245 V CB 0.147 31.969 31.823 -0.003 0.000 0.670 245 V HN 0.218 nan 8.190 nan 0.000 0.461 246 V N -0.231 119.670 119.914 -0.022 0.000 2.379 246 V HA -0.170 3.950 4.120 0.000 0.000 0.245 246 V C 2.478 178.556 176.094 -0.027 0.000 1.044 246 V CA 2.129 64.415 62.300 -0.023 0.000 1.036 246 V CB -0.579 31.229 31.823 -0.025 0.000 0.664 246 V HN 0.612 nan 8.190 nan 0.000 0.453 247 E N 0.695 120.875 120.200 -0.033 0.000 2.150 247 E HA -0.129 4.221 4.350 0.000 0.000 0.193 247 E C 2.098 178.677 176.600 -0.034 0.000 0.985 247 E CA 1.403 57.782 56.400 -0.036 0.000 0.814 247 E CB -0.370 29.303 29.700 -0.045 0.000 0.752 247 E HN 0.526 nan 8.360 nan 0.000 0.466 248 A N 0.419 123.219 122.820 -0.033 0.000 1.968 248 A HA 0.058 4.378 4.320 0.000 0.000 0.217 248 A C 2.359 179.925 177.584 -0.031 0.000 1.169 248 A CA 1.542 53.559 52.037 -0.034 0.000 0.638 248 A CB -0.714 18.266 19.000 -0.033 0.000 0.812 248 A HN 0.344 nan 8.150 nan 0.000 0.446 249 A N -0.006 122.798 122.820 -0.027 0.000 1.933 249 A HA -0.142 4.178 4.320 0.000 0.000 0.218 249 A C 2.208 179.776 177.584 -0.026 0.000 1.175 249 A CA 1.386 53.407 52.037 -0.026 0.000 0.628 249 A CB -0.444 18.542 19.000 -0.024 0.000 0.814 249 A HN 0.539 nan 8.150 nan 0.000 0.444 250 R N -0.782 119.703 120.500 -0.025 0.000 2.091 250 R HA -0.103 4.237 4.340 0.000 0.000 0.238 250 R C 2.337 178.623 176.300 -0.023 0.000 1.136 250 R CA 1.667 57.754 56.100 -0.023 0.000 0.959 250 R CB -0.260 30.026 30.300 -0.023 0.000 0.856 250 R HN 0.458 nan 8.270 nan 0.000 0.437 251 R N 0.163 120.646 120.500 -0.027 0.000 2.189 251 R HA 0.010 4.350 4.340 0.000 0.000 0.218 251 R C 1.603 177.888 176.300 -0.025 0.000 1.074 251 R CA 0.760 56.843 56.100 -0.027 0.000 0.991 251 R CB 0.106 30.385 30.300 -0.035 0.000 0.883 251 R HN 0.191 nan 8.270 nan 0.000 0.457 252 L N 0.355 121.562 121.223 -0.027 0.000 2.640 252 L HA 0.197 4.537 4.340 0.000 0.000 0.230 252 L C 0.402 177.257 176.870 -0.025 0.000 1.123 252 L CA -0.257 54.568 54.840 -0.025 0.000 0.900 252 L CB 0.222 42.264 42.059 -0.028 0.000 1.146 252 L HN 0.048 nan 8.230 nan 0.000 0.484 253 L N 0.000 121.209 121.223 -0.024 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502