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 2hvn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 S N 0.541 116.221 115.700 -0.035 0.000 2.496 2 S HA 0.200 4.686 4.470 0.026 0.000 0.224 2 S C 0.738 175.348 174.600 0.017 0.000 0.996 2 S CA 0.533 58.706 58.200 -0.046 0.000 0.927 2 S CB -0.057 63.003 63.200 -0.234 0.000 0.774 2 S HN 0.706 nan 8.310 nan 0.000 0.524 3 R N -0.202 120.293 120.500 -0.009 0.000 2.795 3 R HA 0.646 5.002 4.340 0.026 0.000 0.275 3 R C -1.512 174.763 176.300 -0.043 0.000 0.981 3 R CA -0.733 55.346 56.100 -0.033 0.000 0.917 3 R CB 1.915 32.191 30.300 -0.040 0.000 1.202 3 R HN 0.289 nan 8.270 nan 0.000 0.469 4 I N 2.081 122.607 120.570 -0.074 0.000 2.474 4 I HA 0.254 4.440 4.170 0.026 0.000 0.294 4 I C -0.888 175.186 176.117 -0.072 0.000 1.005 4 I CA -1.262 59.997 61.300 -0.068 0.000 1.113 4 I CB 1.580 39.536 38.000 -0.074 0.000 1.289 4 I HN 0.435 nan 8.210 nan 0.000 0.436 5 L N 8.123 129.318 121.223 -0.047 0.000 2.410 5 L HA 0.354 4.709 4.340 0.026 0.000 0.273 5 L C -0.935 175.917 176.870 -0.030 0.000 1.144 5 L CA 0.440 55.261 54.840 -0.032 0.000 0.863 5 L CB 0.360 42.406 42.059 -0.022 0.000 1.140 5 L HN 0.479 nan 8.230 nan 0.000 0.463 6 L N 4.644 125.857 121.223 -0.016 0.000 2.387 6 L HA 0.371 4.727 4.340 0.026 0.000 0.266 6 L C 1.353 178.228 176.870 0.010 0.000 1.059 6 L CA -0.368 54.471 54.840 -0.001 0.000 0.801 6 L CB 0.884 42.961 42.059 0.030 0.000 1.223 6 L HN 0.771 nan 8.230 nan 0.000 0.456 7 N N 0.097 118.806 118.700 0.015 0.000 2.521 7 N HA -0.131 4.625 4.740 0.026 0.000 0.188 7 N C 0.524 176.053 175.510 0.031 0.000 1.146 7 N CA 0.256 53.318 53.050 0.021 0.000 0.893 7 N CB -0.147 38.353 38.487 0.021 0.000 0.975 7 N HN 0.684 nan 8.380 nan 0.000 0.451 8 N N 0.172 118.888 118.700 0.026 0.000 2.280 8 N HA 0.082 4.838 4.740 0.026 0.000 0.192 8 N C 1.141 176.652 175.510 0.002 0.000 1.109 8 N CA 0.582 53.635 53.050 0.006 0.000 0.855 8 N CB 0.131 38.603 38.487 -0.025 0.000 0.974 8 N HN 0.331 nan 8.380 nan 0.000 0.482 9 G N -0.966 107.841 108.800 0.012 0.000 2.179 9 G HA2 -0.192 3.784 3.960 0.026 0.000 0.260 9 G HA3 -0.192 3.784 3.960 0.026 0.000 0.260 9 G C 0.226 175.136 174.900 0.016 0.000 0.977 9 G CA 0.329 45.435 45.100 0.009 0.000 0.641 9 G HN 0.842 nan 8.290 nan 0.000 0.533 10 A N -0.461 122.380 122.820 0.036 0.000 2.256 10 A HA 0.822 5.157 4.320 0.026 0.000 0.318 10 A C 0.275 177.900 177.584 0.069 0.000 1.103 10 A CA -0.294 51.783 52.037 0.068 0.000 0.860 10 A CB 0.840 19.906 19.000 0.111 0.000 1.182 10 A HN 0.327 nan 8.150 nan 0.000 0.501 11 K N 0.305 120.750 120.400 0.076 0.000 2.182 11 K HA 0.521 4.857 4.320 0.026 0.000 0.262 11 K C -0.969 175.584 176.600 -0.079 0.000 0.957 11 K CA -0.115 56.175 56.287 0.004 0.000 0.842 11 K CB 1.926 34.429 32.500 0.004 0.000 1.099 11 K HN 0.732 nan 8.250 nan 0.000 0.438 12 M N 4.210 123.632 119.600 -0.296 0.000 2.243 12 M HA 0.362 4.858 4.480 0.026 0.000 0.324 12 M C -2.602 173.436 176.300 -0.437 0.000 1.031 12 M CA -2.066 52.756 55.300 -0.796 0.000 0.949 12 M CB 1.807 33.825 32.600 -0.971 0.000 1.615 12 M HN 0.205 nan 8.290 nan 0.000 0.430 13 P HA 0.059 nan 4.420 nan 0.000 0.268 13 P C 0.449 177.784 177.300 0.059 0.000 1.204 13 P CA 0.022 63.103 63.100 -0.030 0.000 0.768 13 P CB 0.216 31.994 31.700 0.130 0.000 0.842 14 I N 0.534 121.158 120.570 0.090 0.000 3.111 14 I HA 0.103 4.289 4.170 0.026 0.000 0.272 14 I C 0.186 176.376 176.117 0.121 0.000 1.268 14 I CA 0.832 62.180 61.300 0.081 0.000 1.467 14 I CB -0.079 37.942 38.000 0.035 0.000 1.087 14 I HN 0.092 nan 8.210 nan 0.000 0.467 15 L N 2.118 123.456 121.223 0.192 0.000 2.333 15 L HA 0.866 5.221 4.340 0.026 0.000 0.280 15 L C -0.067 176.933 176.870 0.217 0.000 1.004 15 L CA -0.338 54.592 54.840 0.150 0.000 0.820 15 L CB 1.306 43.403 42.059 0.064 0.000 1.247 15 L HN 0.148 nan 8.230 nan 0.000 0.416 16 G N 3.670 112.492 108.800 0.037 0.000 2.605 16 G HA2 0.532 4.508 3.960 0.026 0.000 0.296 16 G HA3 0.532 4.508 3.960 0.026 0.000 0.296 16 G C -1.973 173.004 174.900 0.128 0.000 1.304 16 G CA -0.762 44.220 45.100 -0.196 0.000 0.941 16 G HN 0.586 nan 8.290 nan 0.000 0.475 17 L N 1.590 122.880 121.223 0.111 0.000 2.265 17 L HA 0.670 5.026 4.340 0.026 0.000 0.288 17 L C 0.891 177.764 176.870 0.005 0.000 1.058 17 L CA -0.179 54.654 54.840 -0.011 0.000 0.809 17 L CB 0.720 42.628 42.059 -0.251 0.000 1.179 17 L HN 0.618 nan 8.230 nan 0.000 0.429 18 G N 2.054 110.879 108.800 0.041 0.000 2.503 18 G HA2 0.422 4.398 3.960 0.026 0.000 0.257 18 G HA3 0.422 4.398 3.960 0.026 0.000 0.257 18 G C 0.412 175.345 174.900 0.056 0.000 1.214 18 G CA 0.299 45.447 45.100 0.081 0.000 0.839 18 G HN 0.805 nan 8.290 nan 0.000 0.559 19 T N -2.812 111.802 114.554 0.099 0.000 3.087 19 T HA 0.051 4.416 4.350 0.026 0.000 0.283 19 T C 0.119 174.801 174.700 -0.031 0.000 0.956 19 T CA -0.525 61.616 62.100 0.069 0.000 0.894 19 T CB -0.122 68.840 68.868 0.157 0.000 1.160 19 T HN 0.451 nan 8.240 nan 0.000 0.532 20 W N 3.996 124.966 121.300 -0.550 0.000 2.322 20 W HA 0.413 5.092 4.660 0.031 0.000 0.328 20 W C 0.549 176.845 176.519 -0.372 0.000 1.395 20 W CA -0.269 56.541 57.345 -0.892 0.000 1.267 20 W CB -0.033 28.754 29.460 -1.122 0.000 1.259 20 W HN 0.439 nan 8.180 nan 0.000 0.560 21 K N 2.151 122.299 120.400 -0.421 0.000 3.553 21 K HA -0.185 4.151 4.320 0.026 0.000 0.303 21 K C 0.236 176.704 176.600 -0.221 0.000 1.327 21 K CA 1.023 57.054 56.287 -0.427 0.000 0.983 21 K CB -1.888 30.170 32.500 -0.736 0.000 1.275 21 K HN 0.383 nan 8.250 nan 0.000 0.453 22 S N 2.531 118.151 115.700 -0.134 0.000 2.465 22 S HA 0.207 4.693 4.470 0.026 0.000 0.280 22 S C -2.153 172.423 174.600 -0.039 0.000 1.232 22 S CA -0.837 57.316 58.200 -0.078 0.000 1.066 22 S CB 0.541 63.714 63.200 -0.046 0.000 0.929 22 S HN 0.002 nan 8.310 nan 0.000 0.494 23 P HA 0.120 nan 4.420 nan 0.000 0.268 23 P C -1.719 175.580 177.300 -0.001 0.000 1.205 23 P CA -1.376 61.712 63.100 -0.021 0.000 0.771 23 P CB 0.096 31.778 31.700 -0.029 0.000 0.858 24 P HA -0.137 nan 4.420 nan 0.000 0.219 24 P C 1.324 178.631 177.300 0.012 0.000 1.146 24 P CA 1.630 64.744 63.100 0.023 0.000 0.808 24 P CB -0.362 31.357 31.700 0.032 0.000 0.779 25 G N -0.665 108.137 108.800 0.005 0.000 2.744 25 G HA2 -0.131 3.845 3.960 0.026 0.000 0.211 25 G HA3 -0.131 3.845 3.960 0.026 0.000 0.211 25 G C 1.367 176.264 174.900 -0.006 0.000 1.143 25 G CA 0.255 45.355 45.100 0.000 0.000 0.788 25 G HN 0.343 nan 8.290 nan 0.000 0.534 26 Q N -1.273 118.521 119.800 -0.010 0.000 2.210 26 Q HA 0.229 4.585 4.340 0.026 0.000 0.252 26 Q C 2.061 178.050 176.000 -0.020 0.000 0.811 26 Q CA -0.153 55.640 55.803 -0.017 0.000 0.953 26 Q CB 0.752 29.475 28.738 -0.025 0.000 1.136 26 Q HN 0.232 nan 8.270 nan 0.000 0.491 27 V N 0.618 120.524 119.914 -0.013 0.000 2.719 27 V HA -0.172 3.964 4.120 0.026 0.000 0.252 27 V C 1.790 177.876 176.094 -0.013 0.000 1.065 27 V CA 2.048 64.340 62.300 -0.013 0.000 1.086 27 V CB -0.059 31.767 31.823 0.005 0.000 0.700 27 V HN 0.378 nan 8.190 nan 0.000 0.467 28 T N 0.075 114.626 114.554 -0.006 0.000 2.622 28 T HA -0.174 4.191 4.350 0.026 0.000 0.266 28 T C 1.841 176.530 174.700 -0.018 0.000 1.047 28 T CA 1.772 63.867 62.100 -0.008 0.000 1.159 28 T CB -0.273 68.594 68.868 -0.003 0.000 0.863 28 T HN 0.436 nan 8.240 nan 0.000 0.422 29 E N 1.089 121.278 120.200 -0.019 0.000 2.118 29 E HA -0.072 4.294 4.350 0.026 0.000 0.195 29 E C 2.460 179.038 176.600 -0.037 0.000 0.992 29 E CA 1.205 57.591 56.400 -0.024 0.000 0.804 29 E CB -0.647 29.041 29.700 -0.019 0.000 0.741 29 E HN 0.509 nan 8.360 nan 0.000 0.458 30 A N 0.658 123.451 122.820 -0.045 0.000 1.877 30 A HA -0.150 4.186 4.320 0.026 0.000 0.216 30 A C 2.604 180.129 177.584 -0.098 0.000 1.186 30 A CA 1.629 53.624 52.037 -0.070 0.000 0.620 30 A CB -0.643 18.314 19.000 -0.072 0.000 0.822 30 A HN 0.160 nan 8.150 nan 0.000 0.443 31 V N 0.125 119.994 119.914 -0.076 0.000 2.427 31 V HA -0.238 3.897 4.120 0.026 0.000 0.248 31 V C 2.401 178.455 176.094 -0.067 0.000 1.051 31 V CA 2.195 64.446 62.300 -0.081 0.000 1.048 31 V CB -0.654 31.145 31.823 -0.040 0.000 0.666 31 V HN 0.533 nan 8.190 nan 0.000 0.456 32 K N -0.210 120.163 120.400 -0.046 0.000 2.026 32 K HA -0.129 4.207 4.320 0.026 0.000 0.208 32 K C 2.114 178.690 176.600 -0.039 0.000 1.048 32 K CA 1.401 57.668 56.287 -0.033 0.000 0.929 32 K CB -0.433 32.054 32.500 -0.023 0.000 0.713 32 K HN 0.316 nan 8.250 nan 0.000 0.439 33 V N 1.542 121.427 119.914 -0.048 0.000 2.343 33 V HA -0.272 3.863 4.120 0.026 0.000 0.247 33 V C 2.393 178.454 176.094 -0.055 0.000 1.051 33 V CA 2.011 64.286 62.300 -0.042 0.000 1.036 33 V CB -0.707 31.093 31.823 -0.038 0.000 0.654 33 V HN 0.371 nan 8.190 nan 0.000 0.451 34 A N 0.059 122.802 122.820 -0.127 0.000 1.873 34 A HA -0.244 4.092 4.320 0.026 0.000 0.218 34 A C 2.178 179.754 177.584 -0.013 0.000 1.193 34 A CA 2.314 54.233 52.037 -0.196 0.000 0.629 34 A CB -0.632 18.060 19.000 -0.514 0.000 0.826 34 A HN 0.509 nan 8.150 nan 0.000 0.447 35 I N -0.269 120.283 120.570 -0.030 0.000 2.226 35 I HA -0.243 3.943 4.170 0.026 0.000 0.245 35 I C 1.847 177.948 176.117 -0.026 0.000 1.100 35 I CA 1.520 62.818 61.300 -0.003 0.000 1.374 35 I CB -0.493 37.507 38.000 -0.000 0.000 1.057 35 I HN 0.249 nan 8.210 nan 0.000 0.413 36 D N 0.351 120.735 120.400 -0.026 0.000 2.182 36 D HA -0.133 4.523 4.640 0.026 0.000 0.201 36 D C 1.987 178.261 176.300 -0.042 0.000 0.986 36 D CA 1.537 55.522 54.000 -0.025 0.000 0.847 36 D CB -0.087 40.703 40.800 -0.016 0.000 0.942 36 D HN 0.374 nan 8.370 nan 0.000 0.467 37 V N -4.095 115.785 119.914 -0.057 0.000 3.596 37 V HA 0.600 4.735 4.120 0.026 0.000 0.289 37 V C 1.303 177.198 176.094 -0.330 0.000 1.336 37 V CA 0.725 62.969 62.300 -0.093 0.000 1.137 37 V CB 0.472 32.291 31.823 -0.007 0.000 0.966 37 V HN 0.211 nan 8.190 nan 0.000 0.428 38 G N -1.014 107.545 108.800 -0.402 0.000 2.421 38 G HA2 -0.178 3.798 3.960 0.026 0.000 0.188 38 G HA3 -0.178 3.798 3.960 0.026 0.000 0.188 38 G C -0.247 174.224 174.900 -0.716 0.000 1.001 38 G CA -0.158 44.548 45.100 -0.657 0.000 0.693 38 G HN 0.465 nan 8.290 nan 0.000 0.479 39 Y N 1.478 121.362 120.300 -0.694 0.000 2.511 39 Y HA 0.533 5.098 4.550 0.026 0.000 0.332 39 Y C 1.727 177.616 175.900 -0.019 0.000 1.177 39 Y CA 0.064 58.043 58.100 -0.201 0.000 1.422 39 Y CB 0.629 39.051 38.460 -0.062 0.000 1.271 39 Y HN 0.002 nan 8.280 nan 0.000 0.550 40 R N 1.181 121.844 120.500 0.271 0.000 2.509 40 R HA 0.074 4.430 4.340 0.026 0.000 0.297 40 R C -0.566 175.937 176.300 0.337 0.000 0.951 40 R CA -0.061 56.181 56.100 0.237 0.000 1.103 40 R CB 0.199 30.609 30.300 0.184 0.000 1.283 40 R HN 0.793 nan 8.270 nan 0.000 0.534 41 H N 0.455 119.686 119.070 0.268 0.000 2.589 41 H HA 0.428 5.000 4.556 0.026 0.000 0.351 41 H C -1.033 174.451 175.328 0.260 0.000 1.074 41 H CA -0.701 55.519 56.048 0.286 0.000 1.203 41 H CB 1.419 31.330 29.762 0.248 0.000 1.558 41 H HN -0.186 nan 8.280 nan 0.000 0.522 42 I N 4.290 125.112 120.570 0.419 0.000 2.466 42 I HA 0.102 4.287 4.170 0.026 0.000 0.289 42 I C -0.508 175.780 176.117 0.285 0.000 1.026 42 I CA -0.570 60.861 61.300 0.220 0.000 1.078 42 I CB 1.410 39.494 38.000 0.141 0.000 1.249 42 I HN 0.730 nan 8.210 nan 0.000 0.429 43 D N 5.288 125.798 120.400 0.183 0.000 2.274 43 D HA 0.508 5.164 4.640 0.026 0.000 0.239 43 D C -0.848 175.592 176.300 0.234 0.000 1.104 43 D CA 0.157 54.294 54.000 0.228 0.000 0.840 43 D CB 0.918 41.837 40.800 0.199 0.000 1.100 43 D HN 0.509 nan 8.370 nan 0.000 0.477 44 C N 2.940 122.356 119.300 0.192 0.000 2.848 44 C HA 1.034 5.509 4.460 0.026 0.000 0.317 44 C C -0.362 174.582 174.990 -0.077 0.000 1.260 44 C CA -0.583 58.530 59.018 0.158 0.000 1.656 44 C CB 0.974 28.778 27.740 0.106 0.000 2.174 44 C HN 0.799 nan 8.230 nan 0.000 0.479 45 A N -0.586 122.065 122.820 -0.282 0.000 2.594 45 A HA 0.588 4.923 4.320 0.026 0.000 0.296 45 A C -0.054 177.354 177.584 -0.293 0.000 1.061 45 A CA -0.268 51.458 52.037 -0.518 0.000 0.689 45 A CB 0.255 18.571 19.000 -1.141 0.000 1.280 45 A HN 1.073 nan 8.150 nan 0.000 0.406 46 H N 1.366 120.318 119.070 -0.197 0.000 2.387 46 H HA -0.103 4.468 4.556 0.026 0.000 0.299 46 H C 1.528 176.707 175.328 -0.249 0.000 1.099 46 H CA 3.029 58.999 56.048 -0.129 0.000 1.315 46 H CB 0.314 30.031 29.762 -0.075 0.000 1.380 46 H HN 0.423 nan 8.280 nan 0.000 0.513 47 V N 0.240 119.800 119.914 -0.589 0.000 3.078 47 V HA -0.184 3.951 4.120 0.026 0.000 0.265 47 V C 1.149 177.086 176.094 -0.261 0.000 1.122 47 V CA 1.169 62.893 62.300 -0.959 0.000 1.141 47 V CB -0.783 30.136 31.823 -1.506 0.000 0.735 47 V HN 0.509 nan 8.190 nan 0.000 0.498 48 Y N 0.020 120.239 120.300 -0.134 0.000 2.516 48 Y HA 0.128 4.695 4.550 0.028 0.000 0.291 48 Y C 1.816 177.752 175.900 0.060 0.000 1.131 48 Y CA -0.195 57.943 58.100 0.064 0.000 1.281 48 Y CB -0.719 37.827 38.460 0.143 0.000 1.013 48 Y HN 0.432 nan 8.280 nan 0.000 0.554 49 Q N -0.011 119.860 119.800 0.119 0.000 2.489 49 Q HA -0.278 4.078 4.340 0.026 0.000 0.259 49 Q C 0.118 176.180 176.000 0.104 0.000 0.934 49 Q CA 0.995 56.851 55.803 0.089 0.000 1.131 49 Q CB -2.218 26.604 28.738 0.140 0.000 1.472 49 Q HN 0.880 nan 8.270 nan 0.000 0.560 50 N N -2.319 116.456 118.700 0.125 0.000 2.232 50 N HA 0.126 4.882 4.740 0.026 0.000 0.240 50 N C 0.518 176.088 175.510 0.100 0.000 1.307 50 N CA -0.357 52.758 53.050 0.109 0.000 0.859 50 N CB 0.509 39.064 38.487 0.114 0.000 1.260 50 N HN 0.112 nan 8.380 nan 0.000 0.501 51 E N 1.072 121.332 120.200 0.099 0.000 2.150 51 E HA -0.177 4.189 4.350 0.026 0.000 0.193 51 E C 1.176 177.814 176.600 0.063 0.000 0.985 51 E CA 0.821 57.273 56.400 0.086 0.000 0.814 51 E CB -0.044 29.712 29.700 0.093 0.000 0.752 51 E HN 0.342 nan 8.360 nan 0.000 0.466 52 N N 1.440 120.179 118.700 0.064 0.000 2.043 52 N HA -0.208 4.547 4.740 0.026 0.000 0.193 52 N C 1.507 177.038 175.510 0.035 0.000 1.037 52 N CA 1.642 54.720 53.050 0.046 0.000 0.851 52 N CB 0.017 38.533 38.487 0.048 0.000 1.027 52 N HN 0.057 nan 8.380 nan 0.000 0.422 53 E N -0.619 119.605 120.200 0.039 0.000 2.106 53 E HA -0.043 4.322 4.350 0.026 0.000 0.192 53 E C 2.082 178.697 176.600 0.024 0.000 0.984 53 E CA 0.591 57.008 56.400 0.028 0.000 0.806 53 E CB -0.205 29.512 29.700 0.029 0.000 0.750 53 E HN 0.122 nan 8.360 nan 0.000 0.458 54 V N 0.647 120.582 119.914 0.035 0.000 2.287 54 V HA -0.246 3.890 4.120 0.026 0.000 0.248 54 V C 2.279 178.383 176.094 0.017 0.000 1.053 54 V CA 2.125 64.443 62.300 0.031 0.000 1.027 54 V CB -1.132 30.723 31.823 0.053 0.000 0.646 54 V HN 0.465 nan 8.190 nan 0.000 0.447 55 G N -0.403 108.406 108.800 0.016 0.000 2.442 55 G HA2 -0.214 3.762 3.960 0.026 0.000 0.219 55 G HA3 -0.214 3.762 3.960 0.026 0.000 0.219 55 G C 1.671 176.570 174.900 -0.002 0.000 1.141 55 G CA 1.164 46.265 45.100 0.001 0.000 0.763 55 G HN 0.385 nan 8.290 nan 0.000 0.554 56 V N 1.463 121.379 119.914 0.004 0.000 2.380 56 V HA -0.203 3.933 4.120 0.026 0.000 0.251 56 V C 3.286 179.378 176.094 -0.003 0.000 1.063 56 V CA 2.148 64.448 62.300 0.001 0.000 1.055 56 V CB -0.825 31.001 31.823 0.004 0.000 0.657 56 V HN 0.502 nan 8.190 nan 0.000 0.455 57 A N -0.233 122.585 122.820 -0.003 0.000 1.872 57 A HA -0.117 4.219 4.320 0.026 0.000 0.214 57 A C 2.169 179.748 177.584 -0.008 0.000 1.187 57 A CA 1.692 53.724 52.037 -0.007 0.000 0.614 57 A CB -0.481 18.513 19.000 -0.010 0.000 0.826 57 A HN 0.483 nan 8.150 nan 0.000 0.442 58 I N -0.602 119.964 120.570 -0.008 0.000 2.127 58 I HA -0.316 3.870 4.170 0.026 0.000 0.241 58 I C 2.791 178.899 176.117 -0.016 0.000 1.075 58 I CA 1.971 63.264 61.300 -0.012 0.000 1.334 58 I CB -0.309 37.679 38.000 -0.019 0.000 1.040 58 I HN 0.421 nan 8.210 nan 0.000 0.405 59 Q N 1.168 120.957 119.800 -0.017 0.000 2.124 59 Q HA -0.269 4.086 4.340 0.026 0.000 0.202 59 Q C 1.923 177.916 176.000 -0.011 0.000 0.977 59 Q CA 1.906 57.698 55.803 -0.017 0.000 0.850 59 Q CB -0.163 28.566 28.738 -0.016 0.000 0.901 59 Q HN 0.419 nan 8.270 nan 0.000 0.429 60 E N -0.231 119.963 120.200 -0.009 0.000 2.150 60 E HA -0.135 4.230 4.350 0.026 0.000 0.193 60 E C 1.356 177.952 176.600 -0.006 0.000 0.985 60 E CA 1.203 57.599 56.400 -0.007 0.000 0.814 60 E CB 0.037 29.733 29.700 -0.006 0.000 0.752 60 E HN 0.158 nan 8.360 nan 0.000 0.466 61 K N -0.003 120.393 120.400 -0.007 0.000 2.228 61 K HA 0.034 4.370 4.320 0.026 0.000 0.202 61 K C 2.159 178.757 176.600 -0.003 0.000 1.051 61 K CA 0.553 56.837 56.287 -0.005 0.000 0.960 61 K CB -0.153 32.345 32.500 -0.004 0.000 0.743 61 K HN 0.277 nan 8.250 nan 0.000 0.458 62 L N 0.350 121.570 121.223 -0.006 0.000 2.027 62 L HA -0.093 4.263 4.340 0.026 0.000 0.206 62 L C 2.794 179.662 176.870 -0.004 0.000 1.074 62 L CA 1.122 55.959 54.840 -0.005 0.000 0.745 62 L CB -0.411 41.640 42.059 -0.012 0.000 0.898 62 L HN 0.144 nan 8.230 nan 0.000 0.433 63 R N 0.669 121.166 120.500 -0.005 0.000 2.091 63 R HA -0.186 4.170 4.340 0.026 0.000 0.238 63 R C 1.931 178.230 176.300 -0.002 0.000 1.136 63 R CA 1.653 57.750 56.100 -0.004 0.000 0.959 63 R CB -0.107 30.190 30.300 -0.004 0.000 0.856 63 R HN 0.447 nan 8.270 nan 0.000 0.437 64 E N 0.425 120.624 120.200 -0.002 0.000 2.478 64 E HA -0.131 4.234 4.350 0.026 0.000 0.198 64 E C -0.079 176.521 176.600 -0.000 0.000 1.046 64 E CA 0.136 56.535 56.400 -0.001 0.000 0.870 64 E CB 0.104 29.802 29.700 -0.002 0.000 0.818 64 E HN 0.319 nan 8.360 nan 0.000 0.527 65 Q N -0.646 119.155 119.800 0.001 0.000 2.453 65 Q HA -0.221 4.134 4.340 0.026 0.000 0.294 65 Q C 0.898 176.899 176.000 0.003 0.000 1.295 65 Q CA 0.071 55.875 55.803 0.003 0.000 0.853 65 Q CB -1.580 27.160 28.738 0.003 0.000 1.193 65 Q HN 0.206 nan 8.270 nan 0.000 0.461 66 V N -1.212 118.703 119.914 0.002 0.000 2.427 66 V HA -0.118 4.018 4.120 0.026 0.000 0.248 66 V C 1.050 177.147 176.094 0.005 0.000 1.051 66 V CA 1.826 64.127 62.300 0.002 0.000 1.048 66 V CB 0.081 31.903 31.823 -0.001 0.000 0.666 66 V HN 0.436 nan 8.190 nan 0.000 0.456 67 V N -3.374 116.545 119.914 0.008 0.000 3.114 67 V HA 0.581 4.717 4.120 0.026 0.000 0.308 67 V C -0.824 175.279 176.094 0.015 0.000 1.168 67 V CA -1.417 60.892 62.300 0.014 0.000 1.015 67 V CB 2.128 33.964 31.823 0.021 0.000 1.050 67 V HN 0.079 nan 8.190 nan 0.000 0.433 68 K N 0.576 120.989 120.400 0.021 0.000 2.098 68 K HA 0.497 4.833 4.320 0.026 0.000 0.258 68 K C 0.828 177.446 176.600 0.029 0.000 0.973 68 K CA -0.865 55.436 56.287 0.023 0.000 0.898 68 K CB 1.744 34.260 32.500 0.026 0.000 1.057 68 K HN 0.780 nan 8.250 nan 0.000 0.447 69 R N 2.004 122.521 120.500 0.028 0.000 2.117 69 R HA -0.184 4.172 4.340 0.026 0.000 0.243 69 R C 1.467 177.808 176.300 0.067 0.000 1.143 69 R CA 2.077 58.192 56.100 0.024 0.000 0.968 69 R CB -0.156 30.160 30.300 0.027 0.000 0.863 69 R HN 0.700 nan 8.270 nan 0.000 0.444 70 E N 0.550 120.804 120.200 0.090 0.000 2.209 70 E HA -0.220 4.146 4.350 0.026 0.000 0.196 70 E C 1.078 177.737 176.600 0.098 0.000 0.993 70 E CA 1.565 58.028 56.400 0.105 0.000 0.819 70 E CB -0.271 29.471 29.700 0.070 0.000 0.745 70 E HN 0.645 nan 8.360 nan 0.000 0.477 71 E N 0.623 120.871 120.200 0.080 0.000 2.478 71 E HA 0.156 4.522 4.350 0.026 0.000 0.194 71 E C 0.516 177.182 176.600 0.111 0.000 1.045 71 E CA -0.087 56.364 56.400 0.086 0.000 0.868 71 E CB 0.227 29.962 29.700 0.060 0.000 0.885 71 E HN 0.185 nan 8.360 nan 0.000 0.505 72 L N 0.712 121.995 121.223 0.100 0.000 2.343 72 L HA 0.375 4.731 4.340 0.026 0.000 0.275 72 L C -0.600 176.359 176.870 0.148 0.000 1.056 72 L CA -0.793 54.117 54.840 0.117 0.000 0.804 72 L CB 0.910 42.999 42.059 0.051 0.000 1.203 72 L HN -0.031 nan 8.230 nan 0.000 0.440 73 F N 4.084 124.070 119.950 0.060 0.000 2.532 73 F HA 0.471 5.013 4.527 0.026 0.000 0.365 73 F C -0.629 175.202 175.800 0.052 0.000 1.112 73 F CA -0.655 57.359 58.000 0.023 0.000 1.082 73 F CB 0.677 39.653 39.000 -0.039 0.000 1.319 73 F HN 0.083 nan 8.300 nan 0.000 0.457 74 I N 6.724 127.227 120.570 -0.113 0.000 2.339 74 I HA 0.399 4.585 4.170 0.026 0.000 0.290 74 I C -0.465 175.620 176.117 -0.053 0.000 0.994 74 I CA -0.935 60.358 61.300 -0.011 0.000 1.191 74 I CB 1.174 39.126 38.000 -0.080 0.000 1.343 74 I HN 0.107 nan 8.210 nan 0.000 0.458 75 V N 5.213 125.202 119.914 0.124 0.000 2.459 75 V HA 0.636 4.772 4.120 0.026 0.000 0.295 75 V C 0.208 176.370 176.094 0.113 0.000 1.029 75 V CA -0.321 62.061 62.300 0.137 0.000 0.874 75 V CB 1.788 33.770 31.823 0.264 0.000 0.985 75 V HN 0.906 nan 8.190 nan 0.000 0.438 76 S N 3.631 119.406 115.700 0.125 0.000 2.806 76 S HA 0.775 5.261 4.470 0.026 0.000 0.306 76 S C -1.411 173.205 174.600 0.027 0.000 1.167 76 S CA -0.832 57.431 58.200 0.105 0.000 0.847 76 S CB 2.037 65.335 63.200 0.163 0.000 1.216 76 S HN 0.724 nan 8.310 nan 0.000 0.532 77 K N 1.232 121.567 120.400 -0.109 0.000 2.501 77 K HA 0.422 4.758 4.320 0.026 0.000 0.252 77 K C -1.647 174.803 176.600 -0.250 0.000 0.934 77 K CA -0.739 55.327 56.287 -0.368 0.000 0.797 77 K CB 1.983 34.146 32.500 -0.562 0.000 1.270 77 K HN 0.458 nan 8.250 nan 0.000 0.431 78 L N 3.661 124.590 121.223 -0.491 0.000 2.369 78 L HA 0.192 4.547 4.340 0.026 0.000 0.279 78 L C -0.231 176.772 176.870 0.221 0.000 1.108 78 L CA 0.017 54.787 54.840 -0.115 0.000 0.852 78 L CB 0.188 42.106 42.059 -0.236 0.000 1.169 78 L HN 0.642 nan 8.230 nan 0.000 0.452 79 W N 5.886 127.293 121.300 0.179 0.000 2.161 79 W HA 0.092 4.775 4.660 0.037 0.000 0.344 79 W C 0.852 177.443 176.519 0.119 0.000 1.262 79 W CA -0.947 56.484 57.345 0.143 0.000 1.270 79 W CB 1.299 30.813 29.460 0.091 0.000 1.126 79 W HN 0.672 nan 8.180 nan 0.000 0.598 80 C N 1.417 119.781 119.300 -1.560 0.000 2.410 80 C HA -0.208 4.268 4.460 0.026 0.000 0.281 80 C C 2.409 176.808 174.990 -0.984 0.000 1.318 80 C CA 1.881 59.910 59.018 -1.648 0.000 1.776 80 C CB -1.804 24.271 27.740 -2.776 0.000 1.942 80 C HN 0.728 nan 8.230 nan 0.000 0.508 81 T N -3.442 110.776 114.554 -0.559 0.000 3.169 81 T HA 0.055 4.421 4.350 0.026 0.000 0.250 81 T C 0.448 174.920 174.700 -0.381 0.000 1.111 81 T CA 0.544 62.451 62.100 -0.321 0.000 1.010 81 T CB -0.547 68.204 68.868 -0.195 0.000 0.984 81 T HN 0.626 nan 8.240 nan 0.000 0.537 82 Y N -0.362 119.973 120.300 0.059 0.000 2.716 82 Y HA 0.412 4.977 4.550 0.025 0.000 0.260 82 Y C 1.684 177.693 175.900 0.180 0.000 1.141 82 Y CA -1.269 56.910 58.100 0.131 0.000 1.168 82 Y CB -0.333 38.213 38.460 0.143 0.000 1.189 82 Y HN 0.414 nan 8.280 nan 0.000 0.549 83 H N -0.344 118.756 119.070 0.049 0.000 2.524 83 H HA -0.008 4.556 4.556 0.012 0.000 0.282 83 H C 0.214 175.575 175.328 0.056 0.000 1.016 83 H CA 0.150 56.219 56.048 0.035 0.000 1.270 83 H CB 0.496 30.246 29.762 -0.020 0.000 1.394 83 H HN 0.296 nan 8.280 nan 0.000 0.568 84 E N 1.318 121.623 120.200 0.176 0.000 2.414 84 E HA -0.038 4.328 4.350 0.026 0.000 0.263 84 E C 1.064 177.723 176.600 0.098 0.000 1.000 84 E CA -0.069 56.400 56.400 0.115 0.000 0.914 84 E CB 0.729 30.484 29.700 0.092 0.000 0.948 84 E HN 0.146 nan 8.360 nan 0.000 0.444 85 K N 2.221 122.662 120.400 0.069 0.000 2.107 85 K HA -0.206 4.130 4.320 0.026 0.000 0.211 85 K C 1.790 178.420 176.600 0.050 0.000 1.049 85 K CA 1.635 57.951 56.287 0.049 0.000 0.927 85 K CB -0.325 32.197 32.500 0.035 0.000 0.714 85 K HN 0.707 nan 8.250 nan 0.000 0.452 86 G N 0.622 109.455 108.800 0.056 0.000 2.598 86 G HA2 -0.103 3.873 3.960 0.026 0.000 0.215 86 G HA3 -0.103 3.873 3.960 0.026 0.000 0.215 86 G C 1.366 176.311 174.900 0.074 0.000 1.131 86 G CA 0.152 45.285 45.100 0.054 0.000 0.785 86 G HN 0.142 nan 8.290 nan 0.000 0.539 87 L N -0.148 121.140 121.223 0.109 0.000 2.556 87 L HA 0.130 4.485 4.340 0.026 0.000 0.226 87 L C 2.569 179.523 176.870 0.140 0.000 1.089 87 L CA -0.108 54.831 54.840 0.165 0.000 0.864 87 L CB 0.181 42.401 42.059 0.268 0.000 1.067 87 L HN 0.016 nan 8.230 nan 0.000 0.477 88 V N 0.581 120.559 119.914 0.106 0.000 2.295 88 V HA -0.303 3.833 4.120 0.026 0.000 0.246 88 V C 2.552 178.662 176.094 0.026 0.000 1.049 88 V CA 1.935 64.286 62.300 0.084 0.000 1.024 88 V CB -0.454 31.409 31.823 0.065 0.000 0.648 88 V HN 0.419 nan 8.190 nan 0.000 0.447 89 K N 0.253 120.653 120.400 -0.001 0.000 2.057 89 K HA -0.150 4.186 4.320 0.026 0.000 0.207 89 K C 2.159 178.717 176.600 -0.070 0.000 1.049 89 K CA 1.636 57.895 56.287 -0.046 0.000 0.931 89 K CB -0.598 31.878 32.500 -0.038 0.000 0.714 89 K HN 0.496 nan 8.250 nan 0.000 0.440 90 G N 0.249 109.024 108.800 -0.042 0.000 2.422 90 G HA2 -0.241 3.734 3.960 0.026 0.000 0.218 90 G HA3 -0.241 3.734 3.960 0.026 0.000 0.218 90 G C 1.540 176.357 174.900 -0.138 0.000 1.146 90 G CA 0.858 45.922 45.100 -0.060 0.000 0.769 90 G HN 0.431 nan 8.290 nan 0.000 0.547 91 A N -0.127 122.579 122.820 -0.190 0.000 1.902 91 A HA -0.098 4.237 4.320 0.026 0.000 0.217 91 A C 2.580 180.004 177.584 -0.266 0.000 1.181 91 A CA 1.792 53.584 52.037 -0.408 0.000 0.623 91 A CB -1.177 17.475 19.000 -0.581 0.000 0.818 91 A HN 0.506 nan 8.150 nan 0.000 0.443 92 C N -0.968 118.214 119.300 -0.196 0.000 2.453 92 C HA -0.101 4.374 4.460 0.026 0.000 0.277 92 C C 2.814 177.621 174.990 -0.305 0.000 1.262 92 C CA 1.723 60.506 59.018 -0.392 0.000 1.718 92 C CB -1.112 26.311 27.740 -0.527 0.000 2.031 92 C HN 0.725 nan 8.230 nan 0.000 0.480 93 Q N 0.942 120.616 119.800 -0.210 0.000 2.170 93 Q HA -0.203 4.153 4.340 0.026 0.000 0.203 93 Q C 2.116 178.039 176.000 -0.128 0.000 0.976 93 Q CA 2.177 57.888 55.803 -0.153 0.000 0.858 93 Q CB -0.228 28.446 28.738 -0.108 0.000 0.907 93 Q HN 0.685 nan 8.270 nan 0.000 0.433 94 K N -0.730 119.584 120.400 -0.144 0.000 2.057 94 K HA -0.058 4.278 4.320 0.026 0.000 0.206 94 K C 1.910 178.461 176.600 -0.082 0.000 1.050 94 K CA 2.026 58.247 56.287 -0.110 0.000 0.935 94 K CB -0.751 31.655 32.500 -0.157 0.000 0.715 94 K HN 0.182 nan 8.250 nan 0.000 0.439 95 T N 1.329 115.812 114.554 -0.119 0.000 2.684 95 T HA -0.097 4.269 4.350 0.026 0.000 0.267 95 T C 1.637 176.294 174.700 -0.072 0.000 1.036 95 T CA 1.680 63.746 62.100 -0.056 0.000 1.148 95 T CB -0.239 68.597 68.868 -0.053 0.000 0.863 95 T HN 0.147 nan 8.240 nan 0.000 0.436 96 L N 0.601 121.749 121.223 -0.126 0.000 2.046 96 L HA -0.127 4.229 4.340 0.026 0.000 0.208 96 L C 2.862 179.685 176.870 -0.078 0.000 1.077 96 L CA 1.292 56.061 54.840 -0.119 0.000 0.747 96 L CB -0.621 41.353 42.059 -0.141 0.000 0.896 96 L HN 0.284 nan 8.230 nan 0.000 0.432 97 S N -0.302 115.360 115.700 -0.062 0.000 2.356 97 S HA -0.213 4.272 4.470 0.026 0.000 0.223 97 S C 1.658 176.247 174.600 -0.017 0.000 1.032 97 S CA 1.718 59.896 58.200 -0.036 0.000 1.005 97 S CB -0.215 62.968 63.200 -0.027 0.000 0.867 97 S HN 0.391 nan 8.310 nan 0.000 0.449 98 D N 1.232 121.631 120.400 -0.002 0.000 2.117 98 D HA -0.041 4.615 4.640 0.026 0.000 0.197 98 D C 1.772 178.077 176.300 0.008 0.000 0.987 98 D CA 1.000 55.013 54.000 0.021 0.000 0.829 98 D CB -0.398 40.437 40.800 0.059 0.000 0.961 98 D HN 0.403 nan 8.370 nan 0.000 0.460 99 L N -0.390 120.827 121.223 -0.010 0.000 2.552 99 L HA -0.019 4.337 4.340 0.026 0.000 0.227 99 L C 0.309 177.154 176.870 -0.042 0.000 1.146 99 L CA 0.100 54.926 54.840 -0.023 0.000 0.858 99 L CB -0.094 41.942 42.059 -0.039 0.000 0.969 99 L HN -0.053 nan 8.230 nan 0.000 0.451 100 K N 0.376 120.751 120.400 -0.042 0.000 3.117 100 K HA -0.141 4.194 4.320 0.026 0.000 0.269 100 K C -0.869 175.687 176.600 -0.074 0.000 1.098 100 K CA 0.676 56.935 56.287 -0.046 0.000 0.785 100 K CB -1.688 30.792 32.500 -0.034 0.000 1.242 100 K HN 0.225 nan 8.250 nan 0.000 0.491 101 L N -0.784 120.379 121.223 -0.100 0.000 2.319 101 L HA 0.437 4.792 4.340 0.026 0.000 0.267 101 L C 0.964 177.761 176.870 -0.121 0.000 1.011 101 L CA -1.042 53.706 54.840 -0.154 0.000 0.818 101 L CB 1.583 43.502 42.059 -0.234 0.000 1.316 101 L HN -0.049 nan 8.230 nan 0.000 0.432 102 D N -0.242 120.094 120.400 -0.108 0.000 2.346 102 D HA 0.061 4.716 4.640 0.026 0.000 0.206 102 D C -0.503 175.834 176.300 0.061 0.000 1.001 102 D CA 0.997 54.992 54.000 -0.008 0.000 0.871 102 D CB 0.507 41.348 40.800 0.067 0.000 0.943 102 D HN 0.449 nan 8.370 nan 0.000 0.518 103 Y N -1.486 118.747 120.300 -0.111 0.000 2.609 103 Y HA 0.563 5.128 4.550 0.025 0.000 0.336 103 Y C -1.544 174.261 175.900 -0.159 0.000 1.129 103 Y CA -1.389 56.626 58.100 -0.142 0.000 1.040 103 Y CB 0.803 39.182 38.460 -0.136 0.000 1.310 103 Y HN -0.358 nan 8.280 nan 0.000 0.460 104 L N 2.132 123.299 121.223 -0.093 0.000 2.334 104 L HA 0.412 4.768 4.340 0.026 0.000 0.275 104 L C -0.154 176.663 176.870 -0.089 0.000 1.036 104 L CA -0.472 54.265 54.840 -0.171 0.000 0.807 104 L CB 1.654 43.623 42.059 -0.149 0.000 1.231 104 L HN 0.823 nan 8.230 nan 0.000 0.438 105 D N 1.102 121.320 120.400 -0.303 0.000 2.234 105 D HA 0.059 4.715 4.640 0.026 0.000 0.205 105 D C -0.388 175.652 176.300 -0.433 0.000 0.962 105 D CA 0.998 54.684 54.000 -0.524 0.000 0.855 105 D CB 0.353 40.315 40.800 -1.396 0.000 0.951 105 D HN 0.082 nan 8.370 nan 0.000 0.500 106 L N -0.423 120.647 121.223 -0.255 0.000 2.526 106 L HA 0.403 4.759 4.340 0.026 0.000 0.263 106 L C -2.212 174.719 176.870 0.101 0.000 0.943 106 L CA -1.061 53.773 54.840 -0.011 0.000 0.859 106 L CB 1.651 43.794 42.059 0.139 0.000 1.313 106 L HN -0.188 nan 8.230 nan 0.000 0.406 107 Y N 4.949 125.213 120.300 -0.060 0.000 2.376 107 Y HA 0.757 5.321 4.550 0.025 0.000 0.340 107 Y C -1.417 174.460 175.900 -0.038 0.000 0.965 107 Y CA -1.042 57.021 58.100 -0.062 0.000 1.078 107 Y CB 1.562 39.969 38.460 -0.089 0.000 1.193 107 Y HN 0.585 nan 8.280 nan 0.000 0.452 108 L N 6.434 127.463 121.223 -0.323 0.000 2.334 108 L HA 0.529 4.885 4.340 0.026 0.000 0.273 108 L C -0.418 176.245 176.870 -0.345 0.000 1.013 108 L CA -1.085 53.604 54.840 -0.251 0.000 0.816 108 L CB 2.017 43.961 42.059 -0.191 0.000 1.278 108 L HN 0.519 nan 8.230 nan 0.000 0.431 109 I N 1.682 122.148 120.570 -0.173 0.000 2.505 109 I HA -0.058 4.128 4.170 0.026 0.000 0.287 109 I C 1.280 177.408 176.117 0.019 0.000 1.104 109 I CA 0.194 61.446 61.300 -0.080 0.000 1.387 109 I CB 0.434 38.453 38.000 0.033 0.000 1.404 109 I HN 0.723 nan 8.210 nan 0.000 0.528 110 H N 5.810 124.846 119.070 -0.057 0.000 2.357 110 H HA -0.051 4.520 4.556 0.025 0.000 0.301 110 H C -0.355 174.817 175.328 -0.260 0.000 1.082 110 H CA 1.103 57.094 56.048 -0.093 0.000 1.342 110 H CB 0.439 30.263 29.762 0.103 0.000 1.389 110 H HN 0.544 nan 8.280 nan 0.000 0.511 111 W N -1.311 120.045 121.300 0.092 0.000 3.127 111 W HA 0.251 4.923 4.660 0.021 0.000 0.330 111 W C -1.862 174.621 176.519 -0.060 0.000 1.187 111 W CA -2.060 55.243 57.345 -0.069 0.000 1.198 111 W CB 1.420 30.640 29.460 -0.400 0.000 1.408 111 W HN -0.151 nan 8.180 nan 0.000 0.529 112 P HA -0.058 nan 4.420 nan 0.000 0.230 112 P C 0.553 177.741 177.300 -0.187 0.000 1.158 112 P CA 1.053 63.928 63.100 -0.376 0.000 0.769 112 P CB -0.039 31.102 31.700 -0.931 0.000 0.807 113 T N -1.754 112.594 114.554 -0.344 0.000 2.749 113 T HA 0.552 4.918 4.350 0.026 0.000 0.295 113 T C 0.674 174.838 174.700 -0.894 0.000 0.936 113 T CA -0.757 60.922 62.100 -0.701 0.000 1.060 113 T CB 1.113 69.352 68.868 -1.048 0.000 0.904 113 T HN 0.004 nan 8.240 nan 0.000 0.500 114 G N 3.037 111.535 108.800 -0.503 0.000 2.370 114 G HA2 0.532 4.507 3.960 0.026 0.000 0.272 114 G HA3 0.532 4.507 3.960 0.026 0.000 0.272 114 G C -0.847 174.022 174.900 -0.052 0.000 1.208 114 G CA -0.552 44.175 45.100 -0.621 0.000 0.856 114 G HN 0.596 nan 8.290 nan 0.000 0.500 115 F N 0.254 119.999 119.950 -0.341 0.000 2.523 115 F HA 0.486 5.024 4.527 0.018 0.000 0.329 115 F C 0.754 176.473 175.800 -0.136 0.000 1.061 115 F CA -2.107 55.782 58.000 -0.185 0.000 0.967 115 F CB 1.763 40.613 39.000 -0.250 0.000 1.218 115 F HN 0.354 nan 8.300 nan 0.000 0.480 116 K N 3.572 124.044 120.400 0.120 0.000 2.511 116 K HA 0.073 4.409 4.320 0.026 0.000 0.280 116 K C -2.488 174.127 176.600 0.024 0.000 1.008 116 K CA -1.019 55.295 56.287 0.045 0.000 1.050 116 K CB 0.213 32.727 32.500 0.022 0.000 0.889 116 K HN 0.178 nan 8.250 nan 0.000 0.484 117 P HA 0.241 nan 4.420 nan 0.000 0.275 117 P C -0.323 176.968 177.300 -0.015 0.000 1.228 117 P CA -0.203 62.869 63.100 -0.047 0.000 0.786 117 P CB 1.337 33.018 31.700 -0.031 0.000 0.927 118 G N 1.107 109.891 108.800 -0.025 0.000 2.343 118 G HA2 0.036 4.011 3.960 0.026 0.000 0.289 118 G HA3 0.036 4.011 3.960 0.026 0.000 0.289 118 G C 0.109 175.024 174.900 0.024 0.000 1.295 118 G CA -0.660 44.447 45.100 0.011 0.000 0.869 118 G HN 0.285 nan 8.290 nan 0.000 0.522 119 K N -0.005 120.408 120.400 0.023 0.000 2.217 119 K HA 0.046 4.381 4.320 0.026 0.000 0.202 119 K C 0.501 177.058 176.600 -0.071 0.000 1.051 119 K CA 0.673 56.962 56.287 0.003 0.000 0.952 119 K CB 0.200 32.694 32.500 -0.011 0.000 0.736 119 K HN 0.527 nan 8.250 nan 0.000 0.453 120 E N 1.011 121.199 120.200 -0.019 0.000 2.290 120 E HA 0.015 4.381 4.350 0.026 0.000 0.277 120 E C 0.176 176.887 176.600 0.184 0.000 1.035 120 E CA -0.433 55.969 56.400 0.004 0.000 0.873 120 E CB 0.363 30.099 29.700 0.060 0.000 1.029 120 E HN 0.011 nan 8.360 nan 0.000 0.419 121 F N 1.416 121.483 119.950 0.194 0.000 2.259 121 F HA -0.001 4.540 4.527 0.023 0.000 0.298 121 F C 0.760 176.707 175.800 0.244 0.000 1.088 121 F CA 0.599 58.744 58.000 0.241 0.000 1.358 121 F CB -0.028 38.961 39.000 -0.018 0.000 1.040 121 F HN 0.362 nan 8.300 nan 0.000 0.505 122 F N 1.481 121.694 119.950 0.438 0.000 2.660 122 F HA 0.333 4.879 4.527 0.031 0.000 0.352 122 F C -2.330 173.490 175.800 0.034 0.000 1.257 122 F CA -2.485 55.648 58.000 0.221 0.000 1.200 122 F CB 0.327 39.422 39.000 0.158 0.000 1.473 122 F HN -0.282 nan 8.300 nan 0.000 0.561 123 P HA 0.187 nan 4.420 nan 0.000 0.271 123 P C -0.658 176.619 177.300 -0.038 0.000 1.226 123 P CA 0.263 63.383 63.100 0.034 0.000 0.765 123 P CB 1.483 33.196 31.700 0.021 0.000 0.835 124 L N 2.728 123.938 121.223 -0.021 0.000 2.341 124 L HA 0.408 4.764 4.340 0.026 0.000 0.267 124 L C 0.811 177.656 176.870 -0.041 0.000 1.009 124 L CA -1.098 53.714 54.840 -0.047 0.000 0.819 124 L CB 1.715 43.754 42.059 -0.033 0.000 1.323 124 L HN 0.346 nan 8.230 nan 0.000 0.425 125 D N -0.267 120.103 120.400 -0.051 0.000 2.447 125 D HA -0.009 4.647 4.640 0.026 0.000 0.265 125 D C 0.845 177.126 176.300 -0.032 0.000 1.250 125 D CA -0.505 53.471 54.000 -0.039 0.000 1.046 125 D CB 0.421 41.195 40.800 -0.044 0.000 1.095 125 D HN 0.622 nan 8.370 nan 0.000 0.555 126 E N -0.331 119.853 120.200 -0.027 0.000 2.333 126 E HA -0.154 4.211 4.350 0.026 0.000 0.198 126 E C 0.495 177.080 176.600 -0.025 0.000 1.007 126 E CA 0.846 57.233 56.400 -0.022 0.000 0.845 126 E CB -0.295 29.394 29.700 -0.019 0.000 0.766 126 E HN 0.299 nan 8.360 nan 0.000 0.507 127 S N -0.518 115.163 115.700 -0.031 0.000 2.557 127 S HA 0.363 4.849 4.470 0.026 0.000 0.223 127 S C 1.118 175.694 174.600 -0.040 0.000 0.969 127 S CA 0.315 58.495 58.200 -0.033 0.000 0.927 127 S CB 0.738 63.917 63.200 -0.034 0.000 0.806 127 S HN 0.601 nan 8.310 nan 0.000 0.489 128 G N 2.298 111.072 108.800 -0.044 0.000 2.175 128 G HA2 -0.210 3.766 3.960 0.026 0.000 0.244 128 G HA3 -0.210 3.766 3.960 0.026 0.000 0.244 128 G C -0.241 174.617 174.900 -0.070 0.000 0.982 128 G CA -0.537 44.531 45.100 -0.052 0.000 0.641 128 G HN 0.461 nan 8.290 nan 0.000 0.527 129 N N 0.203 118.859 118.700 -0.072 0.000 2.529 129 N HA 0.377 5.132 4.740 0.026 0.000 0.278 129 N C 0.430 175.870 175.510 -0.117 0.000 1.146 129 N CA -0.132 52.863 53.050 -0.091 0.000 0.980 129 N CB 2.244 40.682 38.487 -0.081 0.000 1.124 129 N HN 0.168 nan 8.380 nan 0.000 0.458 130 V N 2.071 121.886 119.914 -0.165 0.000 2.843 130 V HA 0.004 4.139 4.120 0.026 0.000 0.305 130 V C -0.061 175.907 176.094 -0.211 0.000 1.065 130 V CA -0.239 61.895 62.300 -0.275 0.000 1.116 130 V CB 0.974 32.465 31.823 -0.555 0.000 0.968 130 V HN 0.313 nan 8.190 nan 0.000 0.487 131 V N 9.366 129.156 119.914 -0.205 0.000 2.389 131 V HA 0.289 4.424 4.120 0.026 0.000 0.264 131 V C -2.048 174.006 176.094 -0.066 0.000 1.049 131 V CA -1.369 60.863 62.300 -0.113 0.000 0.932 131 V CB 0.853 32.635 31.823 -0.070 0.000 1.011 131 V HN 0.844 nan 8.190 nan 0.000 0.475 132 P HA 0.232 nan 4.420 nan 0.000 0.274 132 P C -0.287 177.032 177.300 0.032 0.000 1.246 132 P CA -0.226 62.880 63.100 0.011 0.000 0.795 132 P CB 0.584 32.100 31.700 -0.308 0.000 1.006 133 S N -0.595 115.157 115.700 0.087 0.000 2.608 133 S HA 0.326 4.811 4.470 0.026 0.000 0.291 133 S C 0.418 175.032 174.600 0.022 0.000 1.146 133 S CA -0.502 57.724 58.200 0.043 0.000 1.043 133 S CB 0.712 63.941 63.200 0.047 0.000 1.037 133 S HN 0.455 nan 8.310 nan 0.000 0.520 134 D N 0.143 120.551 120.400 0.014 0.000 2.336 134 D HA 0.037 4.693 4.640 0.026 0.000 0.229 134 D C 0.906 177.228 176.300 0.036 0.000 1.061 134 D CA 0.019 54.024 54.000 0.008 0.000 0.875 134 D CB -1.034 39.767 40.800 0.001 0.000 0.904 134 D HN 0.655 nan 8.370 nan 0.000 0.525 135 T N -0.991 113.602 114.554 0.065 0.000 2.926 135 T HA 0.255 4.621 4.350 0.026 0.000 0.307 135 T C 0.240 175.001 174.700 0.103 0.000 1.059 135 T CA -0.842 61.313 62.100 0.092 0.000 1.122 135 T CB 0.779 69.729 68.868 0.137 0.000 0.972 135 T HN 0.352 nan 8.240 nan 0.000 0.545 136 N N 1.391 120.145 118.700 0.090 0.000 2.432 136 N HA 0.384 5.139 4.740 0.026 0.000 0.292 136 N C 1.047 176.616 175.510 0.098 0.000 1.193 136 N CA -1.195 51.904 53.050 0.082 0.000 0.878 136 N CB 0.709 39.228 38.487 0.052 0.000 1.252 136 N HN 0.496 nan 8.380 nan 0.000 0.520 137 I N -0.144 120.476 120.570 0.083 0.000 2.194 137 I HA -0.302 3.884 4.170 0.026 0.000 0.246 137 I C 1.545 177.755 176.117 0.156 0.000 1.093 137 I CA 1.466 62.832 61.300 0.110 0.000 1.355 137 I CB -0.447 37.585 38.000 0.053 0.000 1.046 137 I HN 0.559 nan 8.210 nan 0.000 0.413 138 L N -0.188 121.109 121.223 0.123 0.000 2.179 138 L HA -0.146 4.210 4.340 0.026 0.000 0.208 138 L C 2.070 179.040 176.870 0.167 0.000 1.096 138 L CA 0.916 55.849 54.840 0.155 0.000 0.779 138 L CB -0.663 41.453 42.059 0.095 0.000 0.922 138 L HN 0.160 nan 8.230 nan 0.000 0.443 139 D N -0.198 120.270 120.400 0.113 0.000 2.117 139 D HA -0.138 4.518 4.640 0.026 0.000 0.198 139 D C 2.219 178.566 176.300 0.077 0.000 0.982 139 D CA 1.504 55.555 54.000 0.085 0.000 0.828 139 D CB -0.211 40.629 40.800 0.066 0.000 0.967 139 D HN 0.175 nan 8.370 nan 0.000 0.464 140 T N 0.031 114.634 114.554 0.081 0.000 2.746 140 T HA -0.173 4.192 4.350 0.026 0.000 0.267 140 T C 1.666 176.411 174.700 0.074 0.000 1.039 140 T CA 0.746 62.860 62.100 0.024 0.000 1.142 140 T CB -0.355 68.450 68.868 -0.104 0.000 0.866 140 T HN 0.371 nan 8.240 nan 0.000 0.444 141 W N 1.846 123.134 121.300 -0.021 0.000 2.338 141 W HA -0.166 4.503 4.660 0.015 0.000 0.304 141 W C 2.571 179.096 176.519 0.010 0.000 1.212 141 W CA 1.139 58.479 57.345 -0.008 0.000 1.264 141 W CB -0.345 29.121 29.460 0.011 0.000 1.142 141 W HN 0.305 nan 8.180 nan 0.000 0.512 142 A N 0.788 123.621 122.820 0.022 0.000 1.940 142 A HA -0.131 4.204 4.320 0.026 0.000 0.219 142 A C 2.089 179.598 177.584 -0.124 0.000 1.176 142 A CA 2.545 54.541 52.037 -0.068 0.000 0.631 142 A CB -1.246 17.762 19.000 0.012 0.000 0.814 142 A HN 0.316 nan 8.150 nan 0.000 0.446 143 A N -0.824 121.943 122.820 -0.089 0.000 1.930 143 A HA -0.074 4.262 4.320 0.026 0.000 0.217 143 A C 2.159 179.663 177.584 -0.134 0.000 1.175 143 A CA 1.752 53.743 52.037 -0.078 0.000 0.627 143 A CB -0.444 18.539 19.000 -0.029 0.000 0.815 143 A HN 0.459 nan 8.150 nan 0.000 0.443 144 M N -0.369 119.083 119.600 -0.247 0.000 2.175 144 M HA -0.120 4.376 4.480 0.026 0.000 0.264 144 M C 1.787 177.864 176.300 -0.371 0.000 1.063 144 M CA 1.337 56.440 55.300 -0.328 0.000 1.119 144 M CB -1.382 30.884 32.600 -0.557 0.000 1.377 144 M HN 0.525 nan 8.290 nan 0.000 0.415 145 E N 0.440 120.371 120.200 -0.448 0.000 2.110 145 E HA -0.181 4.184 4.350 0.026 0.000 0.193 145 E C 1.912 178.482 176.600 -0.049 0.000 0.988 145 E CA 0.937 57.227 56.400 -0.184 0.000 0.804 145 E CB -0.102 29.504 29.700 -0.157 0.000 0.745 145 E HN 0.576 nan 8.360 nan 0.000 0.458 146 E N 0.677 120.826 120.200 -0.085 0.000 2.110 146 E HA -0.172 4.194 4.350 0.026 0.000 0.193 146 E C 2.220 178.787 176.600 -0.055 0.000 0.988 146 E CA 0.671 57.044 56.400 -0.046 0.000 0.804 146 E CB -0.096 29.576 29.700 -0.046 0.000 0.745 146 E HN 0.319 nan 8.360 nan 0.000 0.458 147 L N 0.625 121.798 121.223 -0.085 0.000 2.083 147 L HA -0.180 4.175 4.340 0.026 0.000 0.209 147 L C 2.494 179.298 176.870 -0.110 0.000 1.083 147 L CA 0.707 55.487 54.840 -0.099 0.000 0.752 147 L CB -0.480 41.515 42.059 -0.107 0.000 0.899 147 L HN 0.034 nan 8.230 nan 0.000 0.433 148 V N -0.404 119.435 119.914 -0.125 0.000 2.307 148 V HA -0.265 3.871 4.120 0.026 0.000 0.245 148 V C 1.832 177.862 176.094 -0.107 0.000 1.045 148 V CA 1.814 64.010 62.300 -0.173 0.000 1.024 148 V CB -0.488 31.127 31.823 -0.347 0.000 0.651 148 V HN 0.430 nan 8.190 nan 0.000 0.449 149 D N -0.050 120.339 120.400 -0.019 0.000 2.371 149 D HA -0.085 4.571 4.640 0.026 0.000 0.221 149 D C 1.746 178.029 176.300 -0.027 0.000 0.986 149 D CA 0.663 54.669 54.000 0.009 0.000 0.899 149 D CB -0.017 40.818 40.800 0.058 0.000 0.902 149 D HN 0.625 nan 8.370 nan 0.000 0.530 150 E N -0.629 119.541 120.200 -0.050 0.000 2.481 150 E HA 0.254 4.619 4.350 0.026 0.000 0.198 150 E C 1.249 177.809 176.600 -0.068 0.000 1.027 150 E CA 0.174 56.542 56.400 -0.054 0.000 0.900 150 E CB 0.744 30.411 29.700 -0.055 0.000 0.993 150 E HN 0.143 nan 8.360 nan 0.000 0.482 151 G N 1.617 110.366 108.800 -0.086 0.000 2.162 151 G HA2 -0.325 3.650 3.960 0.026 0.000 0.260 151 G HA3 -0.325 3.650 3.960 0.026 0.000 0.260 151 G C 0.909 175.756 174.900 -0.088 0.000 0.976 151 G CA 0.427 45.466 45.100 -0.102 0.000 0.655 151 G HN 0.305 nan 8.290 nan 0.000 0.533 152 L N -0.336 120.834 121.223 -0.089 0.000 2.240 152 L HA 0.262 4.618 4.340 0.026 0.000 0.211 152 L C 1.445 178.262 176.870 -0.089 0.000 1.106 152 L CA 1.363 56.149 54.840 -0.089 0.000 0.793 152 L CB -0.100 41.879 42.059 -0.133 0.000 0.927 152 L HN 0.525 nan 8.230 nan 0.000 0.446 153 V N -5.351 114.499 119.914 -0.106 0.000 2.925 153 V HA 0.406 4.541 4.120 0.026 0.000 0.311 153 V C 0.329 176.357 176.094 -0.110 0.000 1.104 153 V CA -0.946 61.300 62.300 -0.091 0.000 0.954 153 V CB 2.220 33.979 31.823 -0.107 0.000 1.022 153 V HN -0.105 nan 8.190 nan 0.000 0.427 154 K N 1.850 122.195 120.400 -0.091 0.000 2.262 154 K HA 0.568 4.903 4.320 0.026 0.000 0.200 154 K C 0.558 177.076 176.600 -0.137 0.000 1.049 154 K CA 1.330 57.534 56.287 -0.139 0.000 0.979 154 K CB 0.789 33.214 32.500 -0.124 0.000 0.773 154 K HN 1.131 nan 8.250 nan 0.000 0.474 155 A N 1.271 124.034 122.820 -0.094 0.000 2.549 155 A HA 0.681 5.016 4.320 0.026 0.000 0.297 155 A C -0.854 176.722 177.584 -0.014 0.000 1.061 155 A CA -0.899 51.108 52.037 -0.050 0.000 0.690 155 A CB 1.220 20.243 19.000 0.038 0.000 1.287 155 A HN 0.176 nan 8.150 nan 0.000 0.402 156 I N -0.878 119.698 120.570 0.009 0.000 2.740 156 I HA 0.999 5.185 4.170 0.026 0.000 0.303 156 I C 0.150 176.406 176.117 0.232 0.000 1.044 156 I CA -0.813 60.515 61.300 0.046 0.000 1.064 156 I CB 2.298 40.181 38.000 -0.196 0.000 1.249 156 I HN 0.913 nan 8.210 nan 0.000 0.433 157 G N 3.925 112.865 108.800 0.234 0.000 2.682 157 G HA2 0.713 4.689 3.960 0.026 0.000 0.303 157 G HA3 0.713 4.689 3.960 0.026 0.000 0.303 157 G C -1.262 173.663 174.900 0.042 0.000 1.341 157 G CA -0.875 44.328 45.100 0.170 0.000 0.784 157 G HN 0.972 nan 8.290 nan 0.000 0.497 158 I N -2.727 117.707 120.570 -0.228 0.000 3.108 158 I HA 0.904 5.090 4.170 0.026 0.000 0.312 158 I C -0.785 175.142 176.117 -0.318 0.000 1.095 158 I CA -1.092 59.883 61.300 -0.541 0.000 1.000 158 I CB 2.289 39.479 38.000 -1.349 0.000 1.229 158 I HN 0.615 nan 8.210 nan 0.000 0.454 159 S N 2.040 117.616 115.700 -0.206 0.000 2.546 159 S HA 0.414 4.899 4.470 0.026 0.000 0.272 159 S C -0.309 174.328 174.600 0.061 0.000 1.140 159 S CA -0.495 57.670 58.200 -0.058 0.000 0.920 159 S CB 0.887 64.015 63.200 -0.121 0.000 1.083 159 S HN 0.935 nan 8.310 nan 0.000 0.476 160 N N 1.138 119.871 118.700 0.055 0.000 2.741 160 N HA -0.150 4.606 4.740 0.026 0.000 0.250 160 N C -1.148 174.477 175.510 0.191 0.000 1.115 160 N CA 0.880 53.974 53.050 0.073 0.000 0.724 160 N CB -1.402 36.850 38.487 -0.392 0.000 1.090 160 N HN 0.448 nan 8.380 nan 0.000 0.558 161 F N 1.891 121.811 119.950 -0.050 0.000 2.404 161 F HA 0.260 4.801 4.527 0.024 0.000 0.345 161 F C 1.430 177.226 175.800 -0.007 0.000 1.110 161 F CA -1.232 56.732 58.000 -0.059 0.000 1.130 161 F CB 0.628 39.583 39.000 -0.074 0.000 1.129 161 F HN 0.077 nan 8.300 nan 0.000 0.500 162 N N 1.605 120.343 118.700 0.064 0.000 2.379 162 N HA 0.018 4.774 4.740 0.026 0.000 0.260 162 N C 1.346 176.852 175.510 -0.008 0.000 1.254 162 N CA -0.131 52.950 53.050 0.051 0.000 0.958 162 N CB -0.164 38.310 38.487 -0.022 0.000 1.208 162 N HN 0.719 nan 8.380 nan 0.000 0.532 163 H N -0.167 118.742 119.070 -0.267 0.000 2.319 163 H HA -0.122 4.451 4.556 0.029 0.000 0.297 163 H C 1.256 176.314 175.328 -0.450 0.000 1.097 163 H CA 1.939 57.681 56.048 -0.511 0.000 1.285 163 H CB -0.023 28.979 29.762 -1.266 0.000 1.368 163 H HN 0.499 nan 8.280 nan 0.000 0.495 164 L N 0.437 121.212 121.223 -0.747 0.000 2.201 164 L HA -0.146 4.210 4.340 0.026 0.000 0.212 164 L C 2.860 179.548 176.870 -0.302 0.000 1.105 164 L CA 0.953 55.415 54.840 -0.630 0.000 0.775 164 L CB -0.282 41.489 42.059 -0.480 0.000 0.913 164 L HN 0.387 nan 8.230 nan 0.000 0.440 165 Q N -0.724 118.957 119.800 -0.197 0.000 2.137 165 Q HA -0.112 4.244 4.340 0.026 0.000 0.198 165 Q C 2.384 178.444 176.000 0.099 0.000 0.960 165 Q CA 1.027 56.778 55.803 -0.087 0.000 0.847 165 Q CB -0.002 28.600 28.738 -0.227 0.000 0.915 165 Q HN 0.329 nan 8.270 nan 0.000 0.448 166 V N 1.282 121.269 119.914 0.122 0.000 2.295 166 V HA -0.280 3.856 4.120 0.026 0.000 0.246 166 V C 2.129 178.267 176.094 0.073 0.000 1.049 166 V CA 2.044 64.418 62.300 0.124 0.000 1.024 166 V CB -0.541 31.423 31.823 0.235 0.000 0.648 166 V HN 0.393 nan 8.190 nan 0.000 0.447 167 E N -0.525 119.695 120.200 0.033 0.000 2.118 167 E HA -0.245 4.121 4.350 0.026 0.000 0.195 167 E C 2.310 178.889 176.600 -0.034 0.000 0.992 167 E CA 1.370 57.782 56.400 0.020 0.000 0.804 167 E CB -0.063 29.546 29.700 -0.152 0.000 0.741 167 E HN 0.381 nan 8.360 nan 0.000 0.458 168 M N 0.341 119.901 119.600 -0.067 0.000 2.159 168 M HA -0.169 4.327 4.480 0.026 0.000 0.263 168 M C 2.227 178.493 176.300 -0.058 0.000 1.063 168 M CA 1.054 56.320 55.300 -0.057 0.000 1.110 168 M CB -0.556 32.010 32.600 -0.057 0.000 1.374 168 M HN 0.228 nan 8.290 nan 0.000 0.411 169 I N -0.122 120.392 120.570 -0.094 0.000 2.286 169 I HA -0.231 3.955 4.170 0.026 0.000 0.245 169 I C 2.362 178.367 176.117 -0.186 0.000 1.104 169 I CA 1.093 62.258 61.300 -0.224 0.000 1.397 169 I CB -0.963 36.740 38.000 -0.495 0.000 1.072 169 I HN 0.279 nan 8.210 nan 0.000 0.417 170 L N 0.719 121.870 121.223 -0.121 0.000 2.191 170 L HA -0.196 4.160 4.340 0.026 0.000 0.212 170 L C 1.450 178.303 176.870 -0.030 0.000 1.103 170 L CA 1.107 55.907 54.840 -0.067 0.000 0.769 170 L CB -0.540 41.511 42.059 -0.013 0.000 0.908 170 L HN 0.316 nan 8.230 nan 0.000 0.438 171 N N -0.162 118.524 118.700 -0.024 0.000 2.270 171 N HA 0.005 4.760 4.740 0.026 0.000 0.198 171 N C 0.382 175.888 175.510 -0.008 0.000 1.117 171 N CA 0.144 53.188 53.050 -0.009 0.000 0.845 171 N CB 0.152 38.635 38.487 -0.007 0.000 0.980 171 N HN 0.239 nan 8.380 nan 0.000 0.486 172 K N 2.354 122.746 120.400 -0.012 0.000 2.484 172 K HA 0.054 4.390 4.320 0.026 0.000 0.280 172 K C -2.422 174.191 176.600 0.023 0.000 1.013 172 K CA -1.029 55.265 56.287 0.012 0.000 1.029 172 K CB 0.440 32.963 32.500 0.038 0.000 0.902 172 K HN -0.124 nan 8.250 nan 0.000 0.481 173 P HA 0.030 nan 4.420 nan 0.000 0.263 173 P C 0.048 177.362 177.300 0.023 0.000 1.195 173 P CA 0.655 63.765 63.100 0.018 0.000 0.762 173 P CB 0.770 32.479 31.700 0.015 0.000 0.799 174 G N 2.283 111.091 108.800 0.013 0.000 2.143 174 G HA2 -0.274 3.702 3.960 0.026 0.000 0.248 174 G HA3 -0.274 3.702 3.960 0.026 0.000 0.248 174 G C -0.013 174.892 174.900 0.009 0.000 0.991 174 G CA -0.294 44.809 45.100 0.004 0.000 0.689 174 G HN 0.616 nan 8.290 nan 0.000 0.522 175 L N 0.346 121.588 121.223 0.031 0.000 2.640 175 L HA 0.392 4.748 4.340 0.026 0.000 0.280 175 L C 1.457 178.326 176.870 -0.001 0.000 1.229 175 L CA 1.805 56.687 54.840 0.069 0.000 0.919 175 L CB 0.535 42.635 42.059 0.067 0.000 1.168 175 L HN 0.294 nan 8.230 nan 0.000 0.496 176 K N 3.532 123.901 120.400 -0.052 0.000 2.214 176 K HA 0.108 4.444 4.320 0.026 0.000 0.201 176 K C -0.614 175.696 176.600 -0.484 0.000 1.049 176 K CA 0.284 56.367 56.287 -0.341 0.000 0.978 176 K CB 0.275 32.453 32.500 -0.537 0.000 0.842 176 K HN 0.584 nan 8.250 nan 0.000 0.474 177 Y N 1.556 121.962 120.300 0.177 0.000 2.361 177 Y HA 0.346 4.911 4.550 0.025 0.000 0.337 177 Y C -0.586 175.531 175.900 0.361 0.000 0.965 177 Y CA -1.237 56.980 58.100 0.196 0.000 1.091 177 Y CB 1.532 40.062 38.460 0.116 0.000 1.182 177 Y HN -0.229 nan 8.280 nan 0.000 0.450 178 K N 4.224 124.837 120.400 0.356 0.000 2.319 178 K HA 0.198 4.534 4.320 0.026 0.000 0.265 178 K C -2.472 174.296 176.600 0.281 0.000 1.000 178 K CA -1.532 54.880 56.287 0.210 0.000 0.943 178 K CB 0.105 32.659 32.500 0.089 0.000 0.950 178 K HN 0.307 nan 8.250 nan 0.000 0.485 179 P HA -0.050 nan 4.420 nan 0.000 0.268 179 P C -0.442 176.892 177.300 0.057 0.000 1.204 179 P CA 0.228 63.352 63.100 0.040 0.000 0.768 179 P CB 0.928 32.438 31.700 -0.315 0.000 0.842 180 A N 3.122 126.004 122.820 0.104 0.000 1.984 180 A HA 0.182 4.518 4.320 0.026 0.000 0.214 180 A C 0.667 178.263 177.584 0.020 0.000 1.173 180 A CA 1.194 53.267 52.037 0.061 0.000 0.673 180 A CB 0.034 19.086 19.000 0.086 0.000 0.830 180 A HN 0.423 nan 8.150 nan 0.000 0.453 181 V N -0.029 119.892 119.914 0.011 0.000 2.971 181 V HA 0.296 4.431 4.120 0.026 0.000 0.309 181 V C -0.987 175.073 176.094 -0.056 0.000 1.130 181 V CA -0.927 61.367 62.300 -0.010 0.000 0.964 181 V CB 1.973 33.810 31.823 0.023 0.000 1.029 181 V HN 0.495 nan 8.190 nan 0.000 0.427 182 N N 2.649 121.318 118.700 -0.051 0.000 2.443 182 N HA 0.367 5.123 4.740 0.026 0.000 0.269 182 N C -0.835 174.668 175.510 -0.012 0.000 0.985 182 N CA -0.433 52.580 53.050 -0.062 0.000 0.921 182 N CB 1.468 39.932 38.487 -0.039 0.000 1.195 182 N HN 0.800 nan 8.380 nan 0.000 0.492 183 Q N 5.735 125.537 119.800 0.003 0.000 2.331 183 Q HA 0.416 4.772 4.340 0.026 0.000 0.257 183 Q C -0.828 175.230 176.000 0.098 0.000 0.957 183 Q CA -0.540 55.307 55.803 0.074 0.000 0.923 183 Q CB 0.703 29.507 28.738 0.110 0.000 1.212 183 Q HN 0.673 nan 8.270 nan 0.000 0.443 184 I N -0.342 120.222 120.570 -0.009 0.000 2.969 184 I HA 0.546 4.732 4.170 0.026 0.000 0.307 184 I C -0.696 174.964 176.117 -0.761 0.000 1.149 184 I CA -1.247 59.911 61.300 -0.236 0.000 1.008 184 I CB 2.091 40.020 38.000 -0.120 0.000 1.232 184 I HN 0.532 nan 8.210 nan 0.000 0.435 185 E N 2.352 121.803 120.200 -1.249 0.000 2.376 185 E HA 0.288 4.654 4.350 0.026 0.000 0.266 185 E C -1.475 174.817 176.600 -0.514 0.000 1.009 185 E CA -0.120 55.607 56.400 -1.123 0.000 0.902 185 E CB 0.984 30.273 29.700 -0.685 0.000 0.972 185 E HN 0.729 nan 8.360 nan 0.000 0.439 186 C N 6.879 125.977 119.300 -0.336 0.000 3.046 186 C HA 0.519 4.995 4.460 0.026 0.000 0.388 186 C C -1.561 173.363 174.990 -0.109 0.000 1.041 186 C CA -0.316 58.530 59.018 -0.287 0.000 1.241 186 C CB 0.480 28.105 27.740 -0.191 0.000 1.638 186 C HN 0.999 nan 8.230 nan 0.000 0.539 187 H N 2.288 121.438 119.070 0.134 0.000 2.904 187 H HA 0.313 4.885 4.556 0.026 0.000 0.290 187 H C -2.907 172.589 175.328 0.281 0.000 1.437 187 H CA -1.059 55.122 56.048 0.222 0.000 1.147 187 H CB 0.540 30.409 29.762 0.177 0.000 1.824 187 H HN 0.119 nan 8.280 nan 0.000 0.505 188 P HA -0.127 nan 4.420 nan 0.000 0.221 188 P C 0.623 178.152 177.300 0.383 0.000 1.145 188 P CA 1.400 64.639 63.100 0.233 0.000 0.795 188 P CB -0.095 31.573 31.700 -0.054 0.000 0.775 189 Y N -1.948 118.643 120.300 0.486 0.000 2.511 189 Y HA 0.311 4.876 4.550 0.026 0.000 0.279 189 Y C 1.080 177.209 175.900 0.381 0.000 1.157 189 Y CA -0.400 57.971 58.100 0.453 0.000 1.300 189 Y CB -0.291 38.477 38.460 0.513 0.000 1.052 189 Y HN -0.115 nan 8.280 nan 0.000 0.529 190 L N 0.261 121.655 121.223 0.285 0.000 2.440 190 L HA 0.252 4.608 4.340 0.026 0.000 0.261 190 L C 0.930 177.743 176.870 -0.094 0.000 1.382 190 L CA 0.073 54.904 54.840 -0.016 0.000 0.871 190 L CB 0.100 42.016 42.059 -0.240 0.000 1.052 190 L HN 0.054 nan 8.230 nan 0.000 0.509 191 T N -2.235 112.341 114.554 0.036 0.000 3.023 191 T HA -0.013 4.352 4.350 0.026 0.000 0.266 191 T C 0.708 175.387 174.700 -0.035 0.000 1.093 191 T CA 0.693 62.819 62.100 0.042 0.000 1.129 191 T CB -0.157 68.777 68.868 0.109 0.000 0.899 191 T HN 0.539 nan 8.240 nan 0.000 0.491 192 Q N 0.064 119.836 119.800 -0.047 0.000 2.475 192 Q HA -0.226 4.130 4.340 0.026 0.000 0.280 192 Q C 0.621 176.575 176.000 -0.076 0.000 1.234 192 Q CA 0.990 56.757 55.803 -0.060 0.000 0.873 192 Q CB -1.867 26.826 28.738 -0.075 0.000 1.256 192 Q HN 0.705 nan 8.270 nan 0.000 0.475 193 E N 0.899 121.044 120.200 -0.091 0.000 2.097 193 E HA -0.225 4.141 4.350 0.026 0.000 0.196 193 E C 1.950 178.455 176.600 -0.159 0.000 1.000 193 E CA 2.073 58.407 56.400 -0.110 0.000 0.804 193 E CB 0.014 29.653 29.700 -0.102 0.000 0.740 193 E HN 0.666 nan 8.360 nan 0.000 0.454 194 K N 0.437 120.662 120.400 -0.292 0.000 1.973 194 K HA -0.180 4.156 4.320 0.026 0.000 0.212 194 K C 2.204 178.637 176.600 -0.277 0.000 1.047 194 K CA 1.403 57.328 56.287 -0.603 0.000 0.937 194 K CB -0.675 30.980 32.500 -1.409 0.000 0.721 194 K HN 0.079 nan 8.250 nan 0.000 0.440 195 L N 1.786 123.009 121.223 0.001 0.000 2.046 195 L HA -0.033 4.322 4.340 0.026 0.000 0.208 195 L C 2.320 179.315 176.870 0.208 0.000 1.077 195 L CA 1.323 56.381 54.840 0.363 0.000 0.747 195 L CB -0.276 41.994 42.059 0.352 0.000 0.896 195 L HN 0.251 nan 8.230 nan 0.000 0.432 196 I N -0.975 119.635 120.570 0.066 0.000 2.252 196 I HA -0.260 3.926 4.170 0.026 0.000 0.245 196 I C 2.542 178.672 176.117 0.021 0.000 1.102 196 I CA 1.125 62.439 61.300 0.022 0.000 1.385 196 I CB -0.420 37.555 38.000 -0.042 0.000 1.064 196 I HN 0.431 nan 8.210 nan 0.000 0.414 197 Q N 0.464 120.271 119.800 0.011 0.000 2.084 197 Q HA -0.264 4.091 4.340 0.026 0.000 0.202 197 Q C 2.209 178.247 176.000 0.063 0.000 0.978 197 Q CA 1.901 57.708 55.803 0.007 0.000 0.844 197 Q CB -0.368 28.358 28.738 -0.020 0.000 0.898 197 Q HN 0.540 nan 8.270 nan 0.000 0.426 198 Y N 0.530 120.848 120.300 0.030 0.000 2.097 198 Y HA -0.279 4.286 4.550 0.025 0.000 0.282 198 Y C 2.556 178.489 175.900 0.055 0.000 1.152 198 Y CA 1.914 60.059 58.100 0.075 0.000 1.136 198 Y CB -0.741 37.827 38.460 0.179 0.000 0.975 198 Y HN 0.216 nan 8.280 nan 0.000 0.498 199 C N 0.600 119.918 119.300 0.030 0.000 2.413 199 C HA -0.229 4.246 4.460 0.026 0.000 0.276 199 C C 2.634 177.537 174.990 -0.145 0.000 1.236 199 C CA 1.569 60.528 59.018 -0.098 0.000 1.735 199 C CB -1.226 26.528 27.740 0.024 0.000 2.031 199 C HN 0.642 nan 8.230 nan 0.000 0.474 200 Q N 0.898 120.645 119.800 -0.088 0.000 2.119 200 Q HA -0.153 4.203 4.340 0.026 0.000 0.201 200 Q C 2.384 178.321 176.000 -0.105 0.000 0.972 200 Q CA 1.844 57.596 55.803 -0.085 0.000 0.847 200 Q CB -0.347 28.353 28.738 -0.063 0.000 0.903 200 Q HN 0.856 nan 8.270 nan 0.000 0.433 201 S N 0.612 116.236 115.700 -0.125 0.000 2.419 201 S HA -0.088 4.398 4.470 0.026 0.000 0.233 201 S C 1.566 176.067 174.600 -0.165 0.000 1.016 201 S CA 0.812 58.937 58.200 -0.125 0.000 0.974 201 S CB 0.053 63.191 63.200 -0.102 0.000 0.786 201 S HN 0.110 nan 8.310 nan 0.000 0.492 202 K N 0.815 121.066 120.400 -0.248 0.000 2.417 202 K HA 0.282 4.618 4.320 0.026 0.000 0.196 202 K C 1.286 177.804 176.600 -0.136 0.000 1.023 202 K CA 0.528 56.678 56.287 -0.227 0.000 1.122 202 K CB -0.335 31.951 32.500 -0.358 0.000 0.850 202 K HN 0.586 nan 8.250 nan 0.000 0.521 203 G N 2.062 110.797 108.800 -0.108 0.000 2.160 203 G HA2 -0.268 3.708 3.960 0.026 0.000 0.251 203 G HA3 -0.268 3.708 3.960 0.026 0.000 0.251 203 G C 0.084 174.947 174.900 -0.062 0.000 1.008 203 G CA 0.029 45.087 45.100 -0.070 0.000 0.724 203 G HN 0.323 nan 8.290 nan 0.000 0.514 204 I N 0.657 121.179 120.570 -0.081 0.000 2.342 204 I HA 0.342 4.528 4.170 0.026 0.000 0.291 204 I C 0.869 176.954 176.117 -0.054 0.000 1.010 204 I CA -0.915 60.346 61.300 -0.065 0.000 1.308 204 I CB 1.533 39.484 38.000 -0.082 0.000 1.400 204 I HN -0.118 nan 8.210 nan 0.000 0.488 205 V N 7.550 127.439 119.914 -0.041 0.000 2.649 205 V HA 0.187 4.323 4.120 0.026 0.000 0.292 205 V C 0.225 176.298 176.094 -0.034 0.000 1.055 205 V CA -0.453 61.822 62.300 -0.042 0.000 1.023 205 V CB 1.723 33.519 31.823 -0.046 0.000 0.992 205 V HN 0.374 nan 8.190 nan 0.000 0.480 206 V N 4.101 123.993 119.914 -0.036 0.000 2.398 206 V HA 0.368 4.503 4.120 0.026 0.000 0.286 206 V C 0.298 176.381 176.094 -0.018 0.000 1.026 206 V CA -0.336 61.948 62.300 -0.027 0.000 0.868 206 V CB 1.932 33.734 31.823 -0.035 0.000 0.982 206 V HN 0.970 nan 8.190 nan 0.000 0.443 207 T N 4.551 119.113 114.554 0.013 0.000 2.767 207 T HA 0.606 4.972 4.350 0.026 0.000 0.284 207 T C 0.145 174.871 174.700 0.044 0.000 0.973 207 T CA -0.220 61.911 62.100 0.052 0.000 0.996 207 T CB 1.394 70.331 68.868 0.116 0.000 0.927 207 T HN 0.866 nan 8.240 nan 0.000 0.456 208 A N 3.824 126.665 122.820 0.034 0.000 2.276 208 A HA 0.634 4.970 4.320 0.026 0.000 0.300 208 A C -0.427 177.241 177.584 0.139 0.000 1.235 208 A CA -0.678 51.367 52.037 0.014 0.000 0.867 208 A CB -0.142 18.845 19.000 -0.021 0.000 1.137 208 A HN 0.813 nan 8.150 nan 0.000 0.527 209 Y N 0.961 121.327 120.300 0.109 0.000 2.545 209 Y HA 0.592 5.157 4.550 0.025 0.000 0.324 209 Y C 0.568 176.605 175.900 0.228 0.000 1.220 209 Y CA -1.597 56.601 58.100 0.163 0.000 1.290 209 Y CB 0.257 38.817 38.460 0.166 0.000 1.355 209 Y HN 0.777 nan 8.280 nan 0.000 0.516 210 S N 1.212 117.275 115.700 0.604 0.000 3.491 210 S HA -0.133 4.353 4.470 0.026 0.000 0.371 210 S C -1.766 173.060 174.600 0.377 0.000 0.980 210 S CA 0.700 59.190 58.200 0.483 0.000 1.204 210 S CB -1.378 62.181 63.200 0.599 0.000 0.915 210 S HN 0.839 nan 8.310 nan 0.000 0.482 211 P HA -0.024 nan 4.420 nan 0.000 0.223 211 P C 0.952 178.362 177.300 0.185 0.000 1.151 211 P CA 0.796 64.043 63.100 0.245 0.000 0.787 211 P CB 0.001 31.807 31.700 0.177 0.000 0.788 212 L N -1.793 119.513 121.223 0.139 0.000 2.607 212 L HA 0.348 4.704 4.340 0.026 0.000 0.228 212 L C 1.407 178.300 176.870 0.038 0.000 1.123 212 L CA 0.509 55.391 54.840 0.070 0.000 0.890 212 L CB -0.774 41.321 42.059 0.060 0.000 1.103 212 L HN 0.059 nan 8.230 nan 0.000 0.468 213 G N -0.007 108.825 108.800 0.054 0.000 2.137 213 G HA2 -0.331 3.645 3.960 0.026 0.000 0.237 213 G HA3 -0.331 3.645 3.960 0.026 0.000 0.237 213 G C 0.520 175.544 174.900 0.207 0.000 1.002 213 G CA 0.359 45.521 45.100 0.103 0.000 0.702 213 G HN 0.297 nan 8.290 nan 0.000 0.515 214 S N -0.399 115.388 115.700 0.145 0.000 3.524 214 S HA -0.153 4.333 4.470 0.026 0.000 0.377 214 S C 0.159 174.753 174.600 -0.011 0.000 0.949 214 S CA 1.080 59.317 58.200 0.062 0.000 1.264 214 S CB -0.286 62.994 63.200 0.133 0.000 0.918 214 S HN 0.658 nan 8.310 nan 0.000 0.517 215 P HA -0.094 nan 4.420 nan 0.000 0.221 215 P C 0.796 178.028 177.300 -0.113 0.000 1.145 215 P CA 1.516 64.595 63.100 -0.036 0.000 0.795 215 P CB -0.161 31.519 31.700 -0.032 0.000 0.775 216 D N -0.464 119.821 120.400 -0.192 0.000 2.328 216 D HA -0.046 4.610 4.640 0.026 0.000 0.221 216 D C 0.687 176.728 176.300 -0.433 0.000 1.072 216 D CA -0.293 53.545 54.000 -0.270 0.000 0.850 216 D CB -0.711 39.924 40.800 -0.275 0.000 0.922 216 D HN 0.241 nan 8.370 nan 0.000 0.516 217 R N 1.006 121.211 120.500 -0.490 0.000 2.585 217 R HA 0.092 4.447 4.340 0.026 0.000 0.275 217 R C -1.696 174.147 176.300 -0.762 0.000 1.018 217 R CA -0.730 54.877 56.100 -0.821 0.000 1.072 217 R CB -0.269 29.523 30.300 -0.848 0.000 0.953 217 R HN -0.118 nan 8.270 nan 0.000 0.419 218 P HA -0.069 nan 4.420 nan 0.000 0.233 218 P C 0.038 177.275 177.300 -0.105 0.000 1.167 218 P CA 0.767 63.677 63.100 -0.317 0.000 0.770 218 P CB -0.085 31.549 31.700 -0.110 0.000 0.837 219 W N -1.141 120.207 121.300 0.080 0.000 3.223 219 W HA 0.698 5.375 4.660 0.027 0.000 0.389 219 W C 0.002 176.587 176.519 0.110 0.000 1.118 219 W CA -1.145 56.253 57.345 0.088 0.000 1.902 219 W CB -1.175 28.344 29.460 0.098 0.000 1.094 219 W HN -0.153 nan 8.180 nan 0.000 0.666 220 A N 2.253 125.106 122.820 0.055 0.000 2.531 220 A HA 0.392 4.728 4.320 0.026 0.000 0.236 220 A C 0.195 177.872 177.584 0.155 0.000 1.062 220 A CA 0.139 52.253 52.037 0.129 0.000 0.760 220 A CB 0.223 19.241 19.000 0.031 0.000 0.995 220 A HN 0.406 nan 8.150 nan 0.000 0.501 221 K N 2.494 123.003 120.400 0.180 0.000 2.371 221 K HA 0.412 4.748 4.320 0.026 0.000 0.251 221 K C -2.295 174.355 176.600 0.085 0.000 0.934 221 K CA -1.794 54.572 56.287 0.132 0.000 0.798 221 K CB 2.056 34.647 32.500 0.151 0.000 1.204 221 K HN 0.258 nan 8.250 nan 0.000 0.427 222 P HA -0.228 nan 4.420 nan 0.000 0.219 222 P C 0.617 177.920 177.300 0.006 0.000 1.146 222 P CA 1.146 64.259 63.100 0.021 0.000 0.808 222 P CB 0.275 31.984 31.700 0.015 0.000 0.779 223 E N -0.996 119.214 120.200 0.017 0.000 2.489 223 E HA -0.010 4.356 4.350 0.026 0.000 0.193 223 E C -0.240 176.337 176.600 -0.038 0.000 1.057 223 E CA 0.292 56.687 56.400 -0.009 0.000 0.866 223 E CB -0.669 29.036 29.700 0.009 0.000 0.916 223 E HN 0.190 nan 8.360 nan 0.000 0.500 224 D N 4.106 124.496 120.400 -0.018 0.000 2.399 224 D HA 0.142 4.798 4.640 0.026 0.000 0.241 224 D C -1.919 174.199 176.300 -0.303 0.000 1.133 224 D CA -1.334 52.611 54.000 -0.092 0.000 0.890 224 D CB 0.616 41.472 40.800 0.095 0.000 1.201 224 D HN 0.125 nan 8.370 nan 0.000 0.432 225 P HA 0.053 nan 4.420 nan 0.000 0.272 225 P C -0.682 176.382 177.300 -0.393 0.000 1.223 225 P CA -0.377 62.383 63.100 -0.568 0.000 0.784 225 P CB 0.763 31.864 31.700 -0.999 0.000 0.923 226 S N 1.981 117.606 115.700 -0.125 0.000 2.669 226 S HA 0.262 4.748 4.470 0.026 0.000 0.315 226 S C 1.183 175.796 174.600 0.023 0.000 1.106 226 S CA -0.771 57.400 58.200 -0.048 0.000 1.107 226 S CB -0.141 63.025 63.200 -0.058 0.000 0.990 226 S HN 0.314 nan 8.310 nan 0.000 0.471 227 L N 4.329 125.528 121.223 -0.041 0.000 2.012 227 L HA -0.094 4.261 4.340 0.026 0.000 0.210 227 L C 1.988 178.791 176.870 -0.113 0.000 1.073 227 L CA 1.478 56.189 54.840 -0.215 0.000 0.748 227 L CB -0.327 41.537 42.059 -0.325 0.000 0.891 227 L HN 0.665 nan 8.230 nan 0.000 0.431 228 L N -0.867 120.315 121.223 -0.067 0.000 2.465 228 L HA -0.131 4.225 4.340 0.026 0.000 0.224 228 L C 1.756 178.601 176.870 -0.043 0.000 1.145 228 L CA 0.862 55.674 54.840 -0.047 0.000 0.834 228 L CB -0.192 41.850 42.059 -0.029 0.000 0.944 228 L HN 0.289 nan 8.230 nan 0.000 0.451 229 E N -1.477 118.697 120.200 -0.044 0.000 2.526 229 E HA -0.000 4.365 4.350 0.026 0.000 0.208 229 E C 0.035 176.606 176.600 -0.048 0.000 0.997 229 E CA -0.259 56.116 56.400 -0.042 0.000 0.961 229 E CB 0.436 30.113 29.700 -0.039 0.000 1.030 229 E HN 0.185 nan 8.360 nan 0.000 0.483 230 D N 1.970 122.338 120.400 -0.053 0.000 2.363 230 D HA -0.005 4.651 4.640 0.026 0.000 0.263 230 D C -1.738 174.510 176.300 -0.086 0.000 1.258 230 D CA -1.877 52.079 54.000 -0.073 0.000 0.907 230 D CB 1.271 42.023 40.800 -0.079 0.000 1.107 230 D HN -0.093 nan 8.370 nan 0.000 0.495 231 P HA -0.092 nan 4.420 nan 0.000 0.221 231 P C 1.111 178.373 177.300 -0.065 0.000 1.145 231 P CA 1.004 64.066 63.100 -0.064 0.000 0.795 231 P CB 0.294 31.959 31.700 -0.058 0.000 0.775 232 R N -0.816 119.617 120.500 -0.113 0.000 2.073 232 R HA 0.022 4.378 4.340 0.026 0.000 0.229 232 R C 2.247 178.545 176.300 -0.005 0.000 1.120 232 R CA 1.118 57.166 56.100 -0.087 0.000 0.967 232 R CB -0.702 29.438 30.300 -0.266 0.000 0.862 232 R HN 0.248 nan 8.270 nan 0.000 0.436 233 I N 0.828 121.371 120.570 -0.045 0.000 2.406 233 I HA -0.188 3.998 4.170 0.026 0.000 0.249 233 I C 1.840 177.958 176.117 0.002 0.000 1.122 233 I CA 1.148 62.455 61.300 0.011 0.000 1.431 233 I CB -0.222 37.755 38.000 -0.038 0.000 1.087 233 I HN 0.067 nan 8.210 nan 0.000 0.424 234 K N 1.334 121.721 120.400 -0.021 0.000 2.152 234 K HA -0.139 4.197 4.320 0.026 0.000 0.206 234 K C 2.241 178.839 176.600 -0.004 0.000 1.048 234 K CA 1.491 57.768 56.287 -0.017 0.000 0.933 234 K CB -0.236 32.248 32.500 -0.027 0.000 0.721 234 K HN 0.331 nan 8.250 nan 0.000 0.447 235 A N 1.177 123.998 122.820 0.002 0.000 1.929 235 A HA -0.080 4.256 4.320 0.026 0.000 0.216 235 A C 2.080 179.678 177.584 0.024 0.000 1.176 235 A CA 1.023 53.064 52.037 0.007 0.000 0.628 235 A CB -0.400 18.606 19.000 0.009 0.000 0.816 235 A HN 0.148 nan 8.150 nan 0.000 0.444 236 I N -0.172 120.431 120.570 0.055 0.000 2.252 236 I HA -0.252 3.934 4.170 0.026 0.000 0.245 236 I C 2.955 179.160 176.117 0.146 0.000 1.102 236 I CA 0.914 62.279 61.300 0.108 0.000 1.385 236 I CB -0.288 37.786 38.000 0.123 0.000 1.064 236 I HN 0.349 nan 8.210 nan 0.000 0.414 237 A N 0.888 123.753 122.820 0.075 0.000 1.883 237 A HA -0.236 4.100 4.320 0.026 0.000 0.217 237 A C 2.563 180.150 177.584 0.006 0.000 1.186 237 A CA 2.081 54.138 52.037 0.033 0.000 0.624 237 A CB -0.987 18.008 19.000 -0.010 0.000 0.822 237 A HN 0.429 nan 8.150 nan 0.000 0.444 238 A N -0.152 122.664 122.820 -0.008 0.000 1.940 238 A HA -0.212 4.124 4.320 0.026 0.000 0.219 238 A C 2.159 179.715 177.584 -0.046 0.000 1.176 238 A CA 2.092 54.112 52.037 -0.028 0.000 0.631 238 A CB -0.488 18.497 19.000 -0.026 0.000 0.814 238 A HN 0.575 nan 8.150 nan 0.000 0.446 239 K N -1.113 119.251 120.400 -0.060 0.000 2.147 239 K HA -0.191 4.145 4.320 0.026 0.000 0.205 239 K C 1.185 177.634 176.600 -0.252 0.000 1.049 239 K CA 1.503 57.698 56.287 -0.153 0.000 0.936 239 K CB -0.301 32.087 32.500 -0.186 0.000 0.722 239 K HN 0.682 nan 8.250 nan 0.000 0.446 240 H N 0.218 119.252 119.070 -0.060 0.000 2.551 240 H HA 0.103 4.674 4.556 0.026 0.000 0.271 240 H C -0.104 175.122 175.328 -0.170 0.000 0.984 240 H CA 0.288 56.276 56.048 -0.101 0.000 1.164 240 H CB 0.202 29.877 29.762 -0.146 0.000 1.437 240 H HN 0.314 nan 8.280 nan 0.000 0.550 241 N N 1.049 119.716 118.700 -0.055 0.000 2.754 241 N HA -0.149 4.607 4.740 0.026 0.000 0.248 241 N C -0.663 174.765 175.510 -0.136 0.000 1.093 241 N CA 0.589 53.593 53.050 -0.078 0.000 0.699 241 N CB -0.154 38.299 38.487 -0.057 0.000 1.016 241 N HN 0.187 nan 8.380 nan 0.000 0.552 242 K N -0.672 119.617 120.400 -0.184 0.000 2.378 242 K HA 0.573 4.909 4.320 0.026 0.000 0.244 242 K C 0.599 177.112 176.600 -0.145 0.000 1.039 242 K CA -0.462 55.669 56.287 -0.260 0.000 0.863 242 K CB 0.868 33.005 32.500 -0.604 0.000 1.326 242 K HN 0.158 nan 8.250 nan 0.000 0.460 243 T N -2.493 111.995 114.554 -0.109 0.000 2.847 243 T HA 0.167 4.533 4.350 0.026 0.000 0.279 243 T C 1.191 175.868 174.700 -0.038 0.000 0.984 243 T CA -0.255 61.813 62.100 -0.054 0.000 0.988 243 T CB 0.677 69.529 68.868 -0.026 0.000 1.040 243 T HN 0.412 nan 8.240 nan 0.000 0.528 244 T N 1.151 115.693 114.554 -0.021 0.000 2.788 244 T HA -0.039 4.327 4.350 0.026 0.000 0.268 244 T C 2.358 177.062 174.700 0.006 0.000 1.044 244 T CA 1.392 63.486 62.100 -0.011 0.000 1.139 244 T CB -0.825 68.032 68.868 -0.019 0.000 0.867 244 T HN 0.797 nan 8.240 nan 0.000 0.454 245 A N 1.311 124.138 122.820 0.012 0.000 1.933 245 A HA -0.160 4.176 4.320 0.026 0.000 0.218 245 A C 2.287 179.904 177.584 0.056 0.000 1.175 245 A CA 1.474 53.531 52.037 0.034 0.000 0.628 245 A CB -0.613 18.408 19.000 0.036 0.000 0.814 245 A HN 0.529 nan 8.150 nan 0.000 0.444 246 Q N -0.574 119.257 119.800 0.050 0.000 2.124 246 Q HA -0.108 4.248 4.340 0.026 0.000 0.202 246 Q C 2.134 178.245 176.000 0.184 0.000 0.977 246 Q CA 1.598 57.456 55.803 0.093 0.000 0.850 246 Q CB -0.310 28.443 28.738 0.025 0.000 0.901 246 Q HN 0.505 nan 8.270 nan 0.000 0.429 247 V N 0.988 120.983 119.914 0.134 0.000 2.295 247 V HA -0.257 3.879 4.120 0.026 0.000 0.246 247 V C 2.116 178.292 176.094 0.136 0.000 1.049 247 V CA 1.565 63.966 62.300 0.169 0.000 1.024 247 V CB -0.453 31.419 31.823 0.082 0.000 0.648 247 V HN 0.355 nan 8.190 nan 0.000 0.447 248 L N -0.842 120.439 121.223 0.097 0.000 2.275 248 L HA -0.122 4.233 4.340 0.026 0.000 0.215 248 L C 2.212 179.177 176.870 0.158 0.000 1.119 248 L CA 1.323 56.240 54.840 0.129 0.000 0.790 248 L CB -0.403 41.704 42.059 0.080 0.000 0.919 248 L HN 0.297 nan 8.230 nan 0.000 0.443 249 I N -0.739 119.893 120.570 0.103 0.000 2.400 249 I HA -0.185 4.000 4.170 0.026 0.000 0.248 249 I C 2.695 178.798 176.117 -0.023 0.000 1.109 249 I CA 0.606 61.933 61.300 0.044 0.000 1.425 249 I CB -0.093 37.919 38.000 0.021 0.000 1.094 249 I HN 0.146 nan 8.210 nan 0.000 0.425 250 R N 1.038 121.525 120.500 -0.020 0.000 2.148 250 R HA -0.174 4.182 4.340 0.026 0.000 0.223 250 R C 2.141 178.392 176.300 -0.081 0.000 1.088 250 R CA 1.248 57.245 56.100 -0.171 0.000 0.985 250 R CB -0.703 29.405 30.300 -0.320 0.000 0.880 250 R HN 0.240 nan 8.270 nan 0.000 0.451 251 F N 2.569 122.450 119.950 -0.115 0.000 2.046 251 F HA -0.062 4.481 4.527 0.026 0.000 0.297 251 F C -1.026 174.720 175.800 -0.090 0.000 1.123 251 F CA 1.194 59.140 58.000 -0.090 0.000 1.199 251 F CB -1.194 37.782 39.000 -0.040 0.000 0.972 251 F HN 0.070 nan 8.300 nan 0.000 0.474 252 P HA -0.208 nan 4.420 nan 0.000 0.218 252 P C 2.006 179.151 177.300 -0.259 0.000 1.148 252 P CA 2.075 64.944 63.100 -0.386 0.000 0.822 252 P CB -0.423 31.153 31.700 -0.208 0.000 0.784 253 M N -0.547 118.928 119.600 -0.208 0.000 2.149 253 M HA -0.191 4.304 4.480 0.026 0.000 0.261 253 M C 2.228 178.412 176.300 -0.193 0.000 1.064 253 M CA 1.864 57.040 55.300 -0.206 0.000 1.102 253 M CB -0.926 31.505 32.600 -0.282 0.000 1.369 253 M HN -0.003 nan 8.290 nan 0.000 0.408 254 Q N -0.174 119.507 119.800 -0.198 0.000 2.472 254 Q HA -0.016 4.340 4.340 0.026 0.000 0.208 254 Q C 1.066 176.973 176.000 -0.155 0.000 0.958 254 Q CA 0.476 56.183 55.803 -0.160 0.000 0.932 254 Q CB 0.127 28.787 28.738 -0.131 0.000 1.007 254 Q HN 0.526 nan 8.270 nan 0.000 0.508 255 R N 0.722 121.098 120.500 -0.207 0.000 2.426 255 R HA 0.118 4.474 4.340 0.026 0.000 0.263 255 R C -0.210 176.000 176.300 -0.149 0.000 0.961 255 R CA -0.142 55.841 56.100 -0.195 0.000 1.086 255 R CB 0.224 30.351 30.300 -0.288 0.000 1.186 255 R HN 0.151 nan 8.270 nan 0.000 0.537 256 N N 0.925 119.547 118.700 -0.131 0.000 2.754 256 N HA -0.172 4.583 4.740 0.026 0.000 0.248 256 N C -0.705 174.745 175.510 -0.100 0.000 1.093 256 N CA 0.968 53.957 53.050 -0.102 0.000 0.699 256 N CB -1.302 37.135 38.487 -0.083 0.000 1.016 256 N HN 0.294 nan 8.380 nan 0.000 0.552 257 L N -0.307 120.846 121.223 -0.118 0.000 2.334 257 L HA 0.596 4.952 4.340 0.026 0.000 0.270 257 L C 0.911 177.739 176.870 -0.070 0.000 1.018 257 L CA -1.109 53.673 54.840 -0.097 0.000 0.811 257 L CB 1.385 43.371 42.059 -0.123 0.000 1.271 257 L HN -0.258 nan 8.230 nan 0.000 0.443 258 V N 1.710 121.605 119.914 -0.031 0.000 2.607 258 V HA 0.419 4.554 4.120 0.026 0.000 0.289 258 V C -0.089 176.029 176.094 0.040 0.000 1.053 258 V CA -0.416 61.896 62.300 0.021 0.000 0.996 258 V CB 2.027 33.885 31.823 0.059 0.000 0.995 258 V HN 0.469 nan 8.190 nan 0.000 0.476 259 V N 6.300 126.246 119.914 0.053 0.000 2.841 259 V HA 0.634 4.770 4.120 0.026 0.000 0.310 259 V C -0.606 175.532 176.094 0.074 0.000 1.090 259 V CA -0.571 61.763 62.300 0.057 0.000 0.930 259 V CB 2.076 33.908 31.823 0.014 0.000 1.014 259 V HN 0.806 nan 8.190 nan 0.000 0.425 260 I N 4.266 124.898 120.570 0.104 0.000 2.925 260 I HA 0.552 4.738 4.170 0.026 0.000 0.296 260 I C -2.602 173.595 176.117 0.133 0.000 1.413 260 I CA -1.756 59.596 61.300 0.088 0.000 0.932 260 I CB 1.356 39.399 38.000 0.071 0.000 1.873 260 I HN 0.376 nan 8.210 nan 0.000 0.619 261 P HA 0.016 nan 4.420 nan 0.000 0.268 261 P C -0.699 176.669 177.300 0.114 0.000 1.205 261 P CA 0.048 63.232 63.100 0.140 0.000 0.771 261 P CB 1.261 33.049 31.700 0.147 0.000 0.858 262 K N 2.017 122.463 120.400 0.077 0.000 2.183 262 K HA 0.449 4.784 4.320 0.026 0.000 0.274 262 K C -0.901 175.697 176.600 -0.003 0.000 1.009 262 K CA -0.363 55.938 56.287 0.023 0.000 0.888 262 K CB 0.908 33.404 32.500 -0.007 0.000 1.078 262 K HN 0.480 nan 8.250 nan 0.000 0.459 263 S N 2.218 117.900 115.700 -0.030 0.000 2.537 263 S HA 0.321 4.806 4.470 0.026 0.000 0.270 263 S C -0.221 174.342 174.600 -0.062 0.000 1.142 263 S CA -0.614 57.562 58.200 -0.040 0.000 0.870 263 S CB 1.265 64.459 63.200 -0.010 0.000 1.112 263 S HN 0.415 nan 8.310 nan 0.000 0.466 264 V N 0.911 120.790 119.914 -0.059 0.000 3.376 264 V HA 0.439 4.575 4.120 0.026 0.000 0.313 264 V C 0.281 176.350 176.094 -0.042 0.000 1.393 264 V CA -0.068 62.198 62.300 -0.056 0.000 1.125 264 V CB -0.096 31.695 31.823 -0.055 0.000 1.037 264 V HN 0.707 nan 8.190 nan 0.000 0.440 265 T N 3.486 118.021 114.554 -0.032 0.000 2.727 265 T HA 0.349 4.715 4.350 0.026 0.000 0.298 265 T C -1.708 172.988 174.700 -0.008 0.000 0.942 265 T CA -0.707 61.382 62.100 -0.019 0.000 0.997 265 T CB 1.518 70.379 68.868 -0.012 0.000 0.917 265 T HN 0.208 nan 8.240 nan 0.000 0.487 266 P HA -0.140 nan 4.420 nan 0.000 0.216 266 P C 1.178 178.492 177.300 0.024 0.000 1.150 266 P CA 1.049 64.150 63.100 0.001 0.000 0.843 266 P CB 0.257 31.956 31.700 -0.001 0.000 0.787 267 E N -0.616 119.598 120.200 0.023 0.000 2.077 267 E HA -0.139 4.227 4.350 0.026 0.000 0.193 267 E C 2.038 178.670 176.600 0.053 0.000 0.989 267 E CA 1.132 57.553 56.400 0.035 0.000 0.800 267 E CB -0.604 29.110 29.700 0.024 0.000 0.746 267 E HN 0.256 nan 8.360 nan 0.000 0.452 268 R N 0.221 120.749 120.500 0.046 0.000 2.119 268 R HA 0.086 4.441 4.340 0.026 0.000 0.222 268 R C 2.369 178.735 176.300 0.109 0.000 1.088 268 R CA 0.841 56.979 56.100 0.064 0.000 0.984 268 R CB -0.319 30.005 30.300 0.040 0.000 0.884 268 R HN 0.174 nan 8.270 nan 0.000 0.447 269 I N 0.879 121.502 120.570 0.088 0.000 2.163 269 I HA -0.314 3.871 4.170 0.026 0.000 0.243 269 I C 2.589 178.883 176.117 0.295 0.000 1.085 269 I CA 1.529 62.907 61.300 0.129 0.000 1.347 269 I CB -0.432 37.560 38.000 -0.013 0.000 1.044 269 I HN 0.212 nan 8.210 nan 0.000 0.408 270 A N 0.252 123.194 122.820 0.202 0.000 1.898 270 A HA -0.250 4.086 4.320 0.026 0.000 0.216 270 A C 2.332 180.054 177.584 0.231 0.000 1.181 270 A CA 1.761 53.933 52.037 0.225 0.000 0.620 270 A CB -0.674 18.407 19.000 0.136 0.000 0.819 270 A HN 0.524 nan 8.150 nan 0.000 0.442 271 E N 0.106 120.406 120.200 0.165 0.000 2.085 271 E HA -0.271 4.094 4.350 0.026 0.000 0.194 271 E C 1.476 178.173 176.600 0.162 0.000 0.994 271 E CA 1.584 58.065 56.400 0.135 0.000 0.801 271 E CB -0.232 29.521 29.700 0.087 0.000 0.743 271 E HN 0.518 nan 8.360 nan 0.000 0.453 272 N N -0.325 118.498 118.700 0.204 0.000 2.364 272 N HA -0.128 4.628 4.740 0.026 0.000 0.183 272 N C 1.192 176.817 175.510 0.191 0.000 1.022 272 N CA 0.715 53.887 53.050 0.204 0.000 0.883 272 N CB -0.299 38.350 38.487 0.269 0.000 0.965 272 N HN 0.236 nan 8.380 nan 0.000 0.438 273 F N 1.253 121.247 119.950 0.073 0.000 2.569 273 F HA 0.166 4.709 4.527 0.026 0.000 0.295 273 F C 0.642 176.497 175.800 0.092 0.000 1.115 273 F CA 0.345 58.319 58.000 -0.044 0.000 1.450 273 F CB 0.300 39.203 39.000 -0.161 0.000 1.107 273 F HN -0.207 nan 8.300 nan 0.000 0.563 274 K N 1.400 121.906 120.400 0.176 0.000 2.737 274 K HA 0.149 4.485 4.320 0.026 0.000 0.251 274 K C 0.492 177.156 176.600 0.106 0.000 1.280 274 K CA 0.235 56.611 56.287 0.148 0.000 1.219 274 K CB 0.002 32.594 32.500 0.154 0.000 1.587 274 K HN 0.213 nan 8.250 nan 0.000 0.279 275 V N -3.207 116.687 119.914 -0.033 0.000 3.330 275 V HA 0.184 4.319 4.120 0.026 0.000 0.309 275 V C 0.721 176.589 176.094 -0.377 0.000 1.481 275 V CA -0.128 62.112 62.300 -0.099 0.000 1.068 275 V CB -0.607 31.064 31.823 -0.253 0.000 0.935 275 V HN 0.252 nan 8.190 nan 0.000 0.453 276 F N 2.616 122.478 119.950 -0.146 0.000 2.765 276 F HA 0.269 4.811 4.527 0.026 0.000 0.302 276 F C 1.752 177.498 175.800 -0.088 0.000 1.111 276 F CA 0.621 58.518 58.000 -0.172 0.000 1.359 276 F CB 0.337 39.219 39.000 -0.196 0.000 1.097 276 F HN 0.379 nan 8.300 nan 0.000 0.577 277 D N -0.189 120.299 120.400 0.147 0.000 2.395 277 D HA 0.052 4.708 4.640 0.026 0.000 0.213 277 D C 0.028 176.459 176.300 0.219 0.000 1.110 277 D CA 0.050 54.147 54.000 0.161 0.000 0.835 277 D CB -0.545 40.355 40.800 0.168 0.000 0.965 277 D HN 0.222 nan 8.370 nan 0.000 0.505 278 F N -0.673 119.262 119.950 -0.026 0.000 2.662 278 F HA 0.704 5.246 4.527 0.026 0.000 0.312 278 F C -1.406 174.346 175.800 -0.081 0.000 1.113 278 F CA -1.488 56.492 58.000 -0.033 0.000 0.951 278 F CB 1.412 40.392 39.000 -0.032 0.000 1.344 278 F HN -0.166 nan 8.300 nan 0.000 0.462 279 E N 2.705 122.797 120.200 -0.179 0.000 2.248 279 E HA 0.568 4.934 4.350 0.026 0.000 0.267 279 E C -1.800 174.673 176.600 -0.211 0.000 0.877 279 E CA -0.833 55.389 56.400 -0.296 0.000 0.759 279 E CB 1.908 31.540 29.700 -0.114 0.000 1.182 279 E HN 0.864 nan 8.360 nan 0.000 0.418 280 L N 3.284 124.339 121.223 -0.281 0.000 2.397 280 L HA 0.245 4.600 4.340 0.026 0.000 0.271 280 L C 0.637 177.512 176.870 0.009 0.000 1.148 280 L CA -0.462 54.304 54.840 -0.124 0.000 0.825 280 L CB 1.120 43.131 42.059 -0.080 0.000 1.117 280 L HN 0.662 nan 8.230 nan 0.000 0.456 281 S N 0.509 116.273 115.700 0.107 0.000 2.600 281 S HA 0.020 4.505 4.470 0.026 0.000 0.265 281 S C 1.264 175.889 174.600 0.042 0.000 1.325 281 S CA -0.101 58.144 58.200 0.076 0.000 1.002 281 S CB 1.459 64.715 63.200 0.093 0.000 0.921 281 S HN 0.713 nan 8.310 nan 0.000 0.554 282 S N 0.266 115.981 115.700 0.025 0.000 2.402 282 S HA -0.272 4.214 4.470 0.026 0.000 0.233 282 S C 1.884 176.493 174.600 0.015 0.000 1.030 282 S CA 1.878 60.087 58.200 0.015 0.000 1.003 282 S CB -0.758 62.446 63.200 0.006 0.000 0.813 282 S HN 0.841 nan 8.310 nan 0.000 0.477 283 Q N -0.020 119.791 119.800 0.018 0.000 2.123 283 Q HA -0.117 4.238 4.340 0.026 0.000 0.199 283 Q C 1.431 177.431 176.000 -0.000 0.000 0.966 283 Q CA 1.618 57.425 55.803 0.007 0.000 0.845 283 Q CB -0.196 28.550 28.738 0.013 0.000 0.907 283 Q HN 0.555 nan 8.270 nan 0.000 0.439 284 D N 0.161 120.578 120.400 0.028 0.000 2.123 284 D HA -0.186 4.470 4.640 0.026 0.000 0.196 284 D C 1.918 178.197 176.300 -0.036 0.000 0.992 284 D CA 1.152 55.164 54.000 0.020 0.000 0.833 284 D CB -0.065 40.790 40.800 0.093 0.000 0.954 284 D HN 0.327 nan 8.370 nan 0.000 0.455 285 M N 0.483 120.094 119.600 0.019 0.000 2.067 285 M HA -0.106 4.389 4.480 0.026 0.000 0.260 285 M C 2.294 178.614 176.300 0.034 0.000 1.069 285 M CA 1.251 56.602 55.300 0.085 0.000 1.117 285 M CB -1.437 31.228 32.600 0.110 0.000 1.334 285 M HN -0.045 nan 8.290 nan 0.000 0.407 286 T N 0.545 115.094 114.554 -0.008 0.000 2.788 286 T HA -0.113 4.253 4.350 0.026 0.000 0.268 286 T C 1.826 176.445 174.700 -0.136 0.000 1.044 286 T CA 1.884 63.959 62.100 -0.042 0.000 1.139 286 T CB -0.340 68.510 68.868 -0.030 0.000 0.867 286 T HN 0.421 nan 8.240 nan 0.000 0.454 287 T N 2.359 116.805 114.554 -0.180 0.000 2.708 287 T HA 0.023 4.388 4.350 0.026 0.000 0.266 287 T C 1.967 176.216 174.700 -0.751 0.000 1.037 287 T CA 0.911 62.818 62.100 -0.323 0.000 1.146 287 T CB -0.446 68.311 68.868 -0.186 0.000 0.865 287 T HN 0.257 nan 8.240 nan 0.000 0.435 288 L N 0.359 121.201 121.223 -0.635 0.000 2.046 288 L HA -0.035 4.321 4.340 0.026 0.000 0.208 288 L C 2.456 178.969 176.870 -0.594 0.000 1.077 288 L CA 1.030 55.365 54.840 -0.842 0.000 0.747 288 L CB -0.568 40.877 42.059 -1.023 0.000 0.896 288 L HN 0.251 nan 8.230 nan 0.000 0.432 289 L N -0.440 120.637 121.223 -0.243 0.000 2.083 289 L HA -0.203 4.153 4.340 0.026 0.000 0.209 289 L C 2.783 179.609 176.870 -0.073 0.000 1.083 289 L CA 1.467 56.307 54.840 -0.000 0.000 0.752 289 L CB -0.619 41.480 42.059 0.067 0.000 0.899 289 L HN 0.406 nan 8.230 nan 0.000 0.433 290 S N -1.042 114.526 115.700 -0.220 0.000 2.500 290 S HA -0.175 4.311 4.470 0.026 0.000 0.239 290 S C 1.579 176.210 174.600 0.052 0.000 0.989 290 S CA 0.612 58.745 58.200 -0.112 0.000 0.951 290 S CB -0.496 62.617 63.200 -0.144 0.000 0.759 290 S HN 0.406 nan 8.310 nan 0.000 0.523 291 Y N 1.925 122.274 120.300 0.082 0.000 2.529 291 Y HA 0.378 4.944 4.550 0.026 0.000 0.290 291 Y C 0.976 177.019 175.900 0.239 0.000 1.177 291 Y CA -1.617 56.577 58.100 0.157 0.000 1.305 291 Y CB -1.609 36.962 38.460 0.186 0.000 1.047 291 Y HN 0.319 nan 8.280 nan 0.000 0.522 292 N N 2.359 121.237 118.700 0.298 0.000 2.356 292 N HA -0.080 4.676 4.740 0.026 0.000 0.252 292 N C 0.835 176.479 175.510 0.224 0.000 1.241 292 N CA 0.369 53.579 53.050 0.268 0.000 0.861 292 N CB 0.395 38.980 38.487 0.162 0.000 1.075 292 N HN 0.455 nan 8.380 nan 0.000 0.461 293 R N 1.283 121.927 120.500 0.240 0.000 2.527 293 R HA 0.264 4.620 4.340 0.026 0.000 0.402 293 R C -0.412 176.007 176.300 0.198 0.000 0.933 293 R CA -0.563 55.634 56.100 0.161 0.000 1.171 293 R CB -0.448 29.888 30.300 0.060 0.000 1.612 293 R HN 0.411 nan 8.270 nan 0.000 0.546 294 N N 0.662 119.489 118.700 0.213 0.000 2.735 294 N HA -0.210 4.546 4.740 0.026 0.000 0.248 294 N C -1.331 174.316 175.510 0.228 0.000 1.083 294 N CA 1.370 54.520 53.050 0.168 0.000 0.703 294 N CB -1.169 37.388 38.487 0.115 0.000 1.005 294 N HN 0.527 nan 8.380 nan 0.000 0.550 295 W N 1.701 123.091 121.300 0.149 0.000 2.331 295 W HA 0.347 5.025 4.660 0.029 0.000 0.306 295 W C 0.179 176.857 176.519 0.265 0.000 1.162 295 W CA -0.506 56.954 57.345 0.191 0.000 1.232 295 W CB 0.615 30.195 29.460 0.200 0.000 1.235 295 W HN -0.047 nan 8.180 nan 0.000 0.479 296 R N 5.171 125.357 120.500 -0.523 0.000 2.387 296 R HA 0.297 4.652 4.340 0.026 0.000 0.314 296 R C 0.544 176.433 176.300 -0.685 0.000 0.958 296 R CA -0.719 55.107 56.100 -0.457 0.000 0.846 296 R CB 1.964 32.118 30.300 -0.243 0.000 1.147 296 R HN 0.467 nan 8.270 nan 0.000 0.447 297 V N 1.115 120.798 119.914 -0.385 0.000 2.358 297 V HA -0.163 3.973 4.120 0.026 0.000 0.246 297 V C 0.680 177.045 176.094 0.452 0.000 1.047 297 V CA 1.348 63.672 62.300 0.041 0.000 1.035 297 V CB 0.107 32.109 31.823 0.298 0.000 0.658 297 V HN 0.773 nan 8.190 nan 0.000 0.452 298 C N 1.327 120.890 119.300 0.438 0.000 2.294 298 C HA 0.808 5.284 4.460 0.026 0.000 0.319 298 C C 0.467 175.744 174.990 0.478 0.000 1.164 298 C CA -0.471 58.881 59.018 0.556 0.000 1.497 298 C CB -0.482 27.753 27.740 0.826 0.000 2.061 298 C HN 0.514 nan 8.230 nan 0.000 0.438 299 A N 3.421 126.379 122.820 0.229 0.000 3.200 299 A HA 0.436 4.772 4.320 0.026 0.000 0.274 299 A C -0.805 176.823 177.584 0.074 0.000 1.220 299 A CA -0.357 51.861 52.037 0.301 0.000 0.904 299 A CB -0.110 19.112 19.000 0.370 0.000 1.415 299 A HN 0.705 nan 8.150 nan 0.000 0.630 300 L N 1.847 123.026 121.223 -0.074 0.000 2.477 300 L HA 0.185 4.541 4.340 0.026 0.000 0.272 300 L C 1.414 178.205 176.870 -0.132 0.000 1.157 300 L CA 0.127 54.834 54.840 -0.222 0.000 0.889 300 L CB 0.299 42.203 42.059 -0.257 0.000 1.158 300 L HN 0.697 nan 8.230 nan 0.000 0.473 301 L N 2.797 123.922 121.223 -0.162 0.000 2.043 301 L HA -0.256 4.100 4.340 0.026 0.000 0.212 301 L C 2.265 179.049 176.870 -0.144 0.000 1.075 301 L CA 1.961 56.720 54.840 -0.135 0.000 0.752 301 L CB -0.115 41.874 42.059 -0.115 0.000 0.891 301 L HN 1.040 nan 8.230 nan 0.000 0.432 302 S N -2.029 113.587 115.700 -0.141 0.000 2.465 302 S HA -0.186 4.299 4.470 0.026 0.000 0.241 302 S C 1.619 176.141 174.600 -0.130 0.000 1.000 302 S CA 1.136 59.259 58.200 -0.129 0.000 0.964 302 S CB -0.929 62.193 63.200 -0.131 0.000 0.763 302 S HN 0.550 nan 8.310 nan 0.000 0.512 303 C N 2.195 121.423 119.300 -0.120 0.000 2.906 303 C HA 0.275 4.751 4.460 0.026 0.000 0.274 303 C C 2.704 177.599 174.990 -0.159 0.000 1.257 303 C CA 0.189 59.162 59.018 -0.074 0.000 1.695 303 C CB -1.232 26.522 27.740 0.024 0.000 1.958 303 C HN 0.834 nan 8.230 nan 0.000 0.619 304 T N -2.290 112.032 114.554 -0.386 0.000 3.098 304 T HA -0.061 4.305 4.350 0.026 0.000 0.266 304 T C 1.405 175.895 174.700 -0.351 0.000 1.145 304 T CA 1.370 62.968 62.100 -0.837 0.000 1.092 304 T CB -0.241 68.266 68.868 -0.602 0.000 0.908 304 T HN 0.365 nan 8.240 nan 0.000 0.526 305 S N -0.083 115.537 115.700 -0.134 0.000 2.540 305 S HA 0.138 4.624 4.470 0.026 0.000 0.218 305 S C 0.520 175.152 174.600 0.054 0.000 0.977 305 S CA -0.604 57.585 58.200 -0.019 0.000 0.918 305 S CB -0.334 62.838 63.200 -0.047 0.000 0.806 305 S HN 0.660 nan 8.310 nan 0.000 0.496 306 H N 3.252 122.312 119.070 -0.016 0.000 2.972 306 H HA 0.013 4.582 4.556 0.023 0.000 0.343 306 H C 1.400 176.764 175.328 0.059 0.000 1.054 306 H CA 0.888 56.952 56.048 0.026 0.000 1.412 306 H CB 0.737 30.536 29.762 0.061 0.000 1.385 306 H HN 0.288 nan 8.280 nan 0.000 0.600 307 K N 2.890 123.318 120.400 0.046 0.000 2.152 307 K HA -0.127 4.209 4.320 0.026 0.000 0.206 307 K C 0.192 176.873 176.600 0.136 0.000 1.048 307 K CA 1.799 58.131 56.287 0.075 0.000 0.933 307 K CB 0.278 32.765 32.500 -0.022 0.000 0.721 307 K HN 0.413 nan 8.250 nan 0.000 0.447 308 D N 0.089 120.618 120.400 0.215 0.000 2.342 308 D HA -0.013 4.643 4.640 0.026 0.000 0.221 308 D C -0.507 175.760 176.300 -0.054 0.000 1.101 308 D CA -0.242 53.794 54.000 0.060 0.000 0.837 308 D CB -0.249 40.571 40.800 0.033 0.000 0.938 308 D HN 0.183 nan 8.370 nan 0.000 0.508 309 Y N 3.380 123.610 120.300 -0.118 0.000 2.805 309 Y HA -0.009 4.554 4.550 0.023 0.000 0.331 309 Y C -1.280 174.352 175.900 -0.447 0.000 1.241 309 Y CA -1.049 56.856 58.100 -0.325 0.000 1.546 309 Y CB 0.969 39.199 38.460 -0.383 0.000 1.248 309 Y HN -0.052 nan 8.280 nan 0.000 0.559 310 P HA -0.021 nan 4.420 nan 0.000 0.245 310 P C -0.009 176.900 177.300 -0.653 0.000 1.203 310 P CA 0.898 63.474 63.100 -0.873 0.000 0.792 310 P CB 0.272 31.364 31.700 -1.012 0.000 0.997 311 F N -1.238 118.291 119.950 -0.702 0.000 2.708 311 F HA 0.254 4.801 4.527 0.032 0.000 0.300 311 F C 2.004 177.842 175.800 0.063 0.000 1.118 311 F CA -0.814 57.045 58.000 -0.236 0.000 1.307 311 F CB -0.957 37.928 39.000 -0.193 0.000 0.986 311 F HN -0.069 nan 8.300 nan 0.000 0.522 312 H N -0.104 119.151 119.070 0.308 0.000 2.326 312 H HA -0.040 4.530 4.556 0.025 0.000 0.301 312 H C 0.822 176.263 175.328 0.188 0.000 1.081 312 H CA 0.735 56.946 56.048 0.272 0.000 1.334 312 H CB -0.193 29.692 29.762 0.205 0.000 1.385 312 H HN 0.123 nan 8.280 nan 0.000 0.504 313 E N 2.054 122.422 120.200 0.281 0.000 3.311 313 E HA -0.172 4.193 4.350 0.026 0.000 0.264 313 E C 1.206 177.926 176.600 0.201 0.000 0.875 313 E CA 0.289 56.797 56.400 0.181 0.000 0.969 313 E CB 0.329 30.090 29.700 0.102 0.000 0.910 313 E HN 0.506 nan 8.360 nan 0.000 0.548 314 E N 2.355 122.674 120.200 0.198 0.000 2.171 314 E HA -0.177 4.189 4.350 0.026 0.000 0.197 314 E C 0.475 177.306 176.600 0.385 0.000 0.997 314 E CA 1.270 57.821 56.400 0.252 0.000 0.810 314 E CB 0.074 29.927 29.700 0.255 0.000 0.738 314 E HN 0.429 nan 8.360 nan 0.000 0.467 315 F N 0.000 120.012 119.950 0.103 0.000 2.286 315 F HA 0.000 4.545 4.527 0.029 0.000 0.279 315 F CA 0.000 58.059 58.000 0.099 0.000 1.383 315 F CB 0.000 39.026 39.000 0.043 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574