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 2ikj_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 0.000 177.596 177.584 0.019 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 S N 0.141 115.813 115.700 -0.046 0.000 2.501 2 S HA 0.222 4.707 4.470 0.025 0.000 0.220 2 S C 0.758 175.361 174.600 0.005 0.000 0.997 2 S CA 0.314 58.480 58.200 -0.056 0.000 0.919 2 S CB -0.031 63.023 63.200 -0.244 0.000 0.778 2 S HN 0.703 nan 8.310 nan 0.000 0.523 3 R N -0.020 120.468 120.500 -0.020 0.000 2.854 3 R HA 0.687 5.043 4.340 0.025 0.000 0.271 3 R C -1.348 174.923 176.300 -0.049 0.000 0.996 3 R CA -0.762 55.313 56.100 -0.042 0.000 0.961 3 R CB 1.797 32.065 30.300 -0.052 0.000 1.182 3 R HN 0.236 nan 8.270 nan 0.000 0.479 4 I N 1.777 122.299 120.570 -0.080 0.000 2.509 4 I HA 0.294 4.480 4.170 0.025 0.000 0.293 4 I C -0.749 175.321 176.117 -0.078 0.000 1.020 4 I CA -1.017 60.239 61.300 -0.072 0.000 1.088 4 I CB 1.640 39.595 38.000 -0.074 0.000 1.267 4 I HN 0.413 nan 8.210 nan 0.000 0.430 5 L N 7.848 129.040 121.223 -0.051 0.000 2.360 5 L HA 0.353 4.708 4.340 0.025 0.000 0.276 5 L C -0.567 176.283 176.870 -0.033 0.000 1.121 5 L CA -0.309 54.510 54.840 -0.036 0.000 0.845 5 L CB 0.846 42.891 42.059 -0.024 0.000 1.143 5 L HN 0.598 nan 8.230 nan 0.000 0.452 6 L N 4.014 125.225 121.223 -0.021 0.000 2.439 6 L HA 0.210 4.566 4.340 0.025 0.000 0.259 6 L C 1.510 178.384 176.870 0.006 0.000 1.129 6 L CA -0.365 54.473 54.840 -0.004 0.000 0.803 6 L CB 0.726 42.800 42.059 0.026 0.000 1.161 6 L HN 0.660 nan 8.230 nan 0.000 0.462 7 N N 0.162 118.870 118.700 0.013 0.000 2.521 7 N HA -0.132 4.623 4.740 0.025 0.000 0.188 7 N C 0.569 176.097 175.510 0.031 0.000 1.146 7 N CA 0.267 53.328 53.050 0.019 0.000 0.893 7 N CB -0.167 38.332 38.487 0.020 0.000 0.975 7 N HN 0.686 nan 8.380 nan 0.000 0.451 8 N N 0.214 118.929 118.700 0.024 0.000 2.280 8 N HA 0.071 4.826 4.740 0.025 0.000 0.192 8 N C 1.128 176.638 175.510 0.001 0.000 1.109 8 N CA 0.636 53.690 53.050 0.006 0.000 0.855 8 N CB 0.144 38.617 38.487 -0.024 0.000 0.974 8 N HN 0.332 nan 8.380 nan 0.000 0.482 9 G N -0.870 107.935 108.800 0.010 0.000 2.159 9 G HA2 -0.169 3.807 3.960 0.025 0.000 0.256 9 G HA3 -0.169 3.807 3.960 0.025 0.000 0.256 9 G C 0.170 175.078 174.900 0.013 0.000 0.977 9 G CA 0.273 45.377 45.100 0.006 0.000 0.652 9 G HN 0.834 nan 8.290 nan 0.000 0.531 10 A N -0.307 122.532 122.820 0.033 0.000 2.294 10 A HA 0.797 5.132 4.320 0.025 0.000 0.330 10 A C 0.269 177.888 177.584 0.057 0.000 1.133 10 A CA -0.394 51.683 52.037 0.067 0.000 0.836 10 A CB 0.865 19.941 19.000 0.125 0.000 1.190 10 A HN 0.292 nan 8.150 nan 0.000 0.492 11 K N 0.797 121.233 120.400 0.060 0.000 2.159 11 K HA 0.479 4.815 4.320 0.025 0.000 0.266 11 K C -0.940 175.594 176.600 -0.109 0.000 0.975 11 K CA -0.127 56.151 56.287 -0.014 0.000 0.865 11 K CB 1.832 34.327 32.500 -0.008 0.000 1.087 11 K HN 0.760 nan 8.250 nan 0.000 0.446 12 M N 4.358 123.768 119.600 -0.317 0.000 2.227 12 M HA 0.334 4.829 4.480 0.025 0.000 0.335 12 M C -2.564 173.472 176.300 -0.441 0.000 1.053 12 M CA -2.075 52.745 55.300 -0.801 0.000 0.973 12 M CB 1.757 33.779 32.600 -0.963 0.000 1.623 12 M HN 0.185 nan 8.290 nan 0.000 0.434 13 P HA 0.036 nan 4.420 nan 0.000 0.267 13 P C 0.467 177.809 177.300 0.070 0.000 1.205 13 P CA 0.094 63.178 63.100 -0.026 0.000 0.765 13 P CB 0.150 31.933 31.700 0.138 0.000 0.828 14 I N 0.735 121.361 120.570 0.092 0.000 3.111 14 I HA 0.069 4.255 4.170 0.025 0.000 0.272 14 I C 0.218 176.414 176.117 0.133 0.000 1.268 14 I CA 0.896 62.250 61.300 0.089 0.000 1.467 14 I CB -0.090 37.935 38.000 0.041 0.000 1.087 14 I HN 0.100 nan 8.210 nan 0.000 0.467 15 L N 2.167 123.514 121.223 0.207 0.000 2.313 15 L HA 0.860 5.215 4.340 0.025 0.000 0.283 15 L C -0.015 176.986 176.870 0.217 0.000 1.013 15 L CA -0.395 54.544 54.840 0.164 0.000 0.816 15 L CB 1.171 43.293 42.059 0.106 0.000 1.236 15 L HN 0.163 nan 8.230 nan 0.000 0.419 16 G N 3.596 112.412 108.800 0.026 0.000 2.658 16 G HA2 0.539 4.515 3.960 0.025 0.000 0.292 16 G HA3 0.539 4.515 3.960 0.025 0.000 0.292 16 G C -1.983 173.005 174.900 0.147 0.000 1.320 16 G CA -0.731 44.255 45.100 -0.189 0.000 0.933 16 G HN 0.568 nan 8.290 nan 0.000 0.476 17 L N 1.551 122.851 121.223 0.128 0.000 2.257 17 L HA 0.684 5.040 4.340 0.025 0.000 0.290 17 L C 0.849 177.731 176.870 0.020 0.000 1.044 17 L CA -0.240 54.612 54.840 0.021 0.000 0.810 17 L CB 0.715 42.636 42.059 -0.231 0.000 1.193 17 L HN 0.637 nan 8.230 nan 0.000 0.425 18 G N 2.072 110.905 108.800 0.055 0.000 2.539 18 G HA2 0.411 4.386 3.960 0.025 0.000 0.258 18 G HA3 0.411 4.386 3.960 0.025 0.000 0.258 18 G C 0.440 175.380 174.900 0.066 0.000 1.202 18 G CA 0.298 45.455 45.100 0.094 0.000 0.851 18 G HN 0.791 nan 8.290 nan 0.000 0.556 19 T N -2.885 111.738 114.554 0.115 0.000 3.087 19 T HA 0.067 4.432 4.350 0.025 0.000 0.283 19 T C 0.084 174.783 174.700 -0.001 0.000 0.956 19 T CA -0.517 61.635 62.100 0.087 0.000 0.894 19 T CB -0.091 68.879 68.868 0.171 0.000 1.160 19 T HN 0.465 nan 8.240 nan 0.000 0.532 20 W N 3.689 124.709 121.300 -0.466 0.000 2.253 20 W HA 0.465 5.143 4.660 0.030 0.000 0.322 20 W C 0.570 176.862 176.519 -0.379 0.000 1.342 20 W CA -0.540 56.275 57.345 -0.883 0.000 1.218 20 W CB 0.174 28.952 29.460 -1.137 0.000 1.205 20 W HN 0.413 nan 8.180 nan 0.000 0.551 21 K N 1.989 122.119 120.400 -0.450 0.000 3.587 21 K HA -0.192 4.144 4.320 0.025 0.000 0.294 21 K C 0.346 176.809 176.600 -0.228 0.000 1.279 21 K CA 1.149 57.163 56.287 -0.455 0.000 1.004 21 K CB -1.803 30.243 32.500 -0.757 0.000 1.276 21 K HN 0.387 nan 8.250 nan 0.000 0.459 22 S N 2.634 118.250 115.700 -0.141 0.000 2.466 22 S HA 0.158 4.644 4.470 0.025 0.000 0.286 22 S C -2.198 172.377 174.600 -0.042 0.000 1.221 22 S CA -0.714 57.437 58.200 -0.081 0.000 1.091 22 S CB 0.437 63.610 63.200 -0.044 0.000 0.956 22 S HN 0.011 nan 8.310 nan 0.000 0.501 23 P HA 0.064 nan 4.420 nan 0.000 0.266 23 P C -1.665 175.633 177.300 -0.003 0.000 1.195 23 P CA -1.210 61.876 63.100 -0.023 0.000 0.768 23 P CB 0.122 31.803 31.700 -0.032 0.000 0.838 24 P HA -0.141 nan 4.420 nan 0.000 0.218 24 P C 1.289 178.595 177.300 0.010 0.000 1.148 24 P CA 1.716 64.828 63.100 0.021 0.000 0.822 24 P CB -0.341 31.377 31.700 0.030 0.000 0.784 25 G N -0.746 108.055 108.800 0.003 0.000 2.920 25 G HA2 -0.112 3.863 3.960 0.025 0.000 0.208 25 G HA3 -0.112 3.863 3.960 0.025 0.000 0.208 25 G C 1.300 176.195 174.900 -0.008 0.000 1.159 25 G CA 0.210 45.309 45.100 -0.002 0.000 0.784 25 G HN 0.344 nan 8.290 nan 0.000 0.535 26 Q N -1.273 118.520 119.800 -0.012 0.000 2.210 26 Q HA 0.232 4.587 4.340 0.025 0.000 0.252 26 Q C 2.003 177.990 176.000 -0.021 0.000 0.811 26 Q CA -0.175 55.617 55.803 -0.019 0.000 0.953 26 Q CB 0.816 29.537 28.738 -0.027 0.000 1.136 26 Q HN 0.219 nan 8.270 nan 0.000 0.491 27 V N 0.557 120.462 119.914 -0.015 0.000 2.809 27 V HA -0.172 3.964 4.120 0.025 0.000 0.256 27 V C 1.724 177.808 176.094 -0.015 0.000 1.080 27 V CA 2.056 64.347 62.300 -0.015 0.000 1.102 27 V CB -0.041 31.785 31.823 0.004 0.000 0.705 27 V HN 0.390 nan 8.190 nan 0.000 0.475 28 T N 0.185 114.734 114.554 -0.009 0.000 2.674 28 T HA -0.210 4.155 4.350 0.025 0.000 0.265 28 T C 1.778 176.466 174.700 -0.020 0.000 1.039 28 T CA 1.995 64.088 62.100 -0.011 0.000 1.150 28 T CB -0.214 68.651 68.868 -0.005 0.000 0.864 28 T HN 0.589 nan 8.240 nan 0.000 0.427 29 E N 1.405 121.592 120.200 -0.021 0.000 2.118 29 E HA -0.059 4.306 4.350 0.025 0.000 0.195 29 E C 2.168 178.744 176.600 -0.040 0.000 0.992 29 E CA 1.362 57.746 56.400 -0.026 0.000 0.804 29 E CB -0.557 29.130 29.700 -0.022 0.000 0.741 29 E HN 0.433 nan 8.360 nan 0.000 0.458 30 A N -0.050 122.741 122.820 -0.048 0.000 1.902 30 A HA -0.147 4.188 4.320 0.025 0.000 0.217 30 A C 2.480 180.000 177.584 -0.105 0.000 1.181 30 A CA 1.719 53.712 52.037 -0.075 0.000 0.623 30 A CB -0.718 18.237 19.000 -0.076 0.000 0.818 30 A HN 0.210 nan 8.150 nan 0.000 0.443 31 V N -0.068 119.797 119.914 -0.082 0.000 2.453 31 V HA -0.230 3.905 4.120 0.025 0.000 0.247 31 V C 2.389 178.439 176.094 -0.072 0.000 1.048 31 V CA 2.205 64.453 62.300 -0.088 0.000 1.049 31 V CB -0.658 31.138 31.823 -0.044 0.000 0.672 31 V HN 0.537 nan 8.190 nan 0.000 0.457 32 K N -0.134 120.236 120.400 -0.050 0.000 2.026 32 K HA -0.144 4.191 4.320 0.025 0.000 0.208 32 K C 2.099 178.673 176.600 -0.044 0.000 1.048 32 K CA 1.485 57.750 56.287 -0.037 0.000 0.929 32 K CB -0.467 32.018 32.500 -0.026 0.000 0.713 32 K HN 0.297 nan 8.250 nan 0.000 0.439 33 V N 1.394 121.276 119.914 -0.053 0.000 2.295 33 V HA -0.286 3.850 4.120 0.025 0.000 0.246 33 V C 2.351 178.405 176.094 -0.066 0.000 1.049 33 V CA 2.088 64.359 62.300 -0.048 0.000 1.024 33 V CB -0.717 31.079 31.823 -0.044 0.000 0.648 33 V HN 0.398 nan 8.190 nan 0.000 0.447 34 A N -0.115 122.618 122.820 -0.146 0.000 1.883 34 A HA -0.216 4.120 4.320 0.025 0.000 0.217 34 A C 2.175 179.733 177.584 -0.043 0.000 1.186 34 A CA 2.166 54.059 52.037 -0.239 0.000 0.624 34 A CB -0.599 18.029 19.000 -0.620 0.000 0.822 34 A HN 0.513 nan 8.150 nan 0.000 0.444 35 I N -0.157 120.386 120.570 -0.045 0.000 2.226 35 I HA -0.235 3.950 4.170 0.025 0.000 0.245 35 I C 1.761 177.861 176.117 -0.029 0.000 1.100 35 I CA 1.439 62.732 61.300 -0.012 0.000 1.374 35 I CB -0.446 37.550 38.000 -0.006 0.000 1.057 35 I HN 0.242 nan 8.210 nan 0.000 0.413 36 D N 0.349 120.732 120.400 -0.028 0.000 2.182 36 D HA -0.129 4.526 4.640 0.025 0.000 0.201 36 D C 1.968 178.248 176.300 -0.034 0.000 0.986 36 D CA 1.499 55.485 54.000 -0.023 0.000 0.847 36 D CB -0.090 40.701 40.800 -0.014 0.000 0.942 36 D HN 0.373 nan 8.370 nan 0.000 0.467 37 V N -3.900 115.986 119.914 -0.047 0.000 3.596 37 V HA 0.604 4.739 4.120 0.025 0.000 0.289 37 V C 1.266 177.188 176.094 -0.287 0.000 1.336 37 V CA 0.663 62.922 62.300 -0.069 0.000 1.137 37 V CB 0.380 32.213 31.823 0.016 0.000 0.966 37 V HN 0.209 nan 8.190 nan 0.000 0.428 38 G N -1.066 107.514 108.800 -0.366 0.000 2.296 38 G HA2 -0.193 3.783 3.960 0.025 0.000 0.188 38 G HA3 -0.193 3.783 3.960 0.025 0.000 0.188 38 G C -0.250 174.254 174.900 -0.660 0.000 1.000 38 G CA -0.152 44.606 45.100 -0.570 0.000 0.672 38 G HN 0.475 nan 8.290 nan 0.000 0.483 39 Y N 1.223 121.102 120.300 -0.702 0.000 2.511 39 Y HA 0.544 5.109 4.550 0.025 0.000 0.332 39 Y C 1.708 177.585 175.900 -0.038 0.000 1.177 39 Y CA 0.125 58.062 58.100 -0.271 0.000 1.422 39 Y CB 0.677 39.061 38.460 -0.127 0.000 1.271 39 Y HN -0.001 nan 8.280 nan 0.000 0.550 40 R N 1.168 121.825 120.500 0.262 0.000 2.549 40 R HA 0.076 4.431 4.340 0.025 0.000 0.344 40 R C -0.718 175.784 176.300 0.336 0.000 0.979 40 R CA -0.088 56.151 56.100 0.232 0.000 1.140 40 R CB 0.110 30.519 30.300 0.182 0.000 1.377 40 R HN 0.791 nan 8.270 nan 0.000 0.541 41 H N 0.504 119.734 119.070 0.268 0.000 2.689 41 H HA 0.424 4.995 4.556 0.025 0.000 0.346 41 H C -1.025 174.462 175.328 0.265 0.000 1.037 41 H CA -0.643 55.581 56.048 0.292 0.000 1.234 41 H CB 1.304 31.221 29.762 0.258 0.000 1.572 41 H HN -0.179 nan 8.280 nan 0.000 0.524 42 I N 4.294 125.119 120.570 0.426 0.000 2.436 42 I HA 0.108 4.293 4.170 0.025 0.000 0.289 42 I C -0.434 175.854 176.117 0.284 0.000 1.010 42 I CA -0.575 60.861 61.300 0.227 0.000 1.098 42 I CB 1.494 39.580 38.000 0.143 0.000 1.266 42 I HN 0.728 nan 8.210 nan 0.000 0.434 43 D N 5.268 125.783 120.400 0.192 0.000 2.317 43 D HA 0.479 5.135 4.640 0.025 0.000 0.234 43 D C -0.784 175.655 176.300 0.232 0.000 1.112 43 D CA 0.127 54.267 54.000 0.233 0.000 0.840 43 D CB 0.884 41.810 40.800 0.210 0.000 1.078 43 D HN 0.498 nan 8.370 nan 0.000 0.486 44 C N 2.880 122.288 119.300 0.180 0.000 2.771 44 C HA 1.034 5.509 4.460 0.025 0.000 0.333 44 C C -0.284 174.646 174.990 -0.100 0.000 1.267 44 C CA -0.602 58.500 59.018 0.141 0.000 1.721 44 C CB 0.986 28.784 27.740 0.097 0.000 2.222 44 C HN 0.791 nan 8.230 nan 0.000 0.485 45 A N -0.737 121.889 122.820 -0.324 0.000 2.577 45 A HA 0.572 4.908 4.320 0.025 0.000 0.297 45 A C -0.021 177.391 177.584 -0.285 0.000 1.060 45 A CA -0.270 51.447 52.037 -0.533 0.000 0.697 45 A CB 0.229 18.520 19.000 -1.182 0.000 1.281 45 A HN 1.062 nan 8.150 nan 0.000 0.402 46 H N 1.600 120.562 119.070 -0.180 0.000 2.353 46 H HA -0.137 4.435 4.556 0.026 0.000 0.298 46 H C 1.629 176.817 175.328 -0.234 0.000 1.103 46 H CA 3.168 59.144 56.048 -0.120 0.000 1.293 46 H CB 0.300 30.021 29.762 -0.068 0.000 1.372 46 H HN 0.474 nan 8.280 nan 0.000 0.501 47 V N 0.140 119.729 119.914 -0.542 0.000 2.913 47 V HA -0.207 3.929 4.120 0.025 0.000 0.260 47 V C 1.264 177.184 176.094 -0.290 0.000 1.098 47 V CA 1.346 63.071 62.300 -0.960 0.000 1.121 47 V CB -0.771 30.177 31.823 -1.459 0.000 0.714 47 V HN 0.513 nan 8.190 nan 0.000 0.487 48 Y N 0.247 120.466 120.300 -0.134 0.000 2.571 48 Y HA 0.097 4.663 4.550 0.027 0.000 0.294 48 Y C 1.804 177.734 175.900 0.051 0.000 1.141 48 Y CA -0.115 58.017 58.100 0.053 0.000 1.308 48 Y CB -0.905 37.642 38.460 0.145 0.000 1.002 48 Y HN 0.463 nan 8.280 nan 0.000 0.551 49 Q N 0.024 119.887 119.800 0.106 0.000 2.494 49 Q HA -0.294 4.061 4.340 0.025 0.000 0.266 49 Q C 0.159 176.218 176.000 0.098 0.000 1.053 49 Q CA 1.052 56.902 55.803 0.078 0.000 1.029 49 Q CB -2.298 26.519 28.738 0.132 0.000 1.423 49 Q HN 0.895 nan 8.270 nan 0.000 0.516 50 N N -2.318 116.454 118.700 0.120 0.000 2.232 50 N HA 0.130 4.885 4.740 0.025 0.000 0.240 50 N C 0.563 176.130 175.510 0.096 0.000 1.307 50 N CA -0.369 52.744 53.050 0.105 0.000 0.859 50 N CB 0.500 39.054 38.487 0.112 0.000 1.260 50 N HN 0.111 nan 8.380 nan 0.000 0.501 51 E N 1.089 121.345 120.200 0.095 0.000 2.153 51 E HA -0.190 4.175 4.350 0.025 0.000 0.194 51 E C 1.191 177.826 176.600 0.059 0.000 0.988 51 E CA 0.903 57.352 56.400 0.081 0.000 0.811 51 E CB -0.048 29.704 29.700 0.087 0.000 0.746 51 E HN 0.359 nan 8.360 nan 0.000 0.466 52 N N 1.274 120.010 118.700 0.059 0.000 2.120 52 N HA -0.190 4.565 4.740 0.025 0.000 0.188 52 N C 1.459 176.988 175.510 0.031 0.000 1.024 52 N CA 1.454 54.529 53.050 0.042 0.000 0.852 52 N CB 0.072 38.586 38.487 0.045 0.000 1.003 52 N HN 0.061 nan 8.380 nan 0.000 0.424 53 E N -0.690 119.532 120.200 0.036 0.000 2.107 53 E HA -0.026 4.340 4.350 0.025 0.000 0.191 53 E C 2.045 178.658 176.600 0.022 0.000 0.982 53 E CA 0.543 56.959 56.400 0.026 0.000 0.809 53 E CB -0.165 29.552 29.700 0.027 0.000 0.756 53 E HN 0.106 nan 8.360 nan 0.000 0.459 54 V N 0.563 120.497 119.914 0.033 0.000 2.343 54 V HA -0.207 3.928 4.120 0.025 0.000 0.247 54 V C 2.250 178.353 176.094 0.014 0.000 1.051 54 V CA 2.026 64.343 62.300 0.028 0.000 1.036 54 V CB -1.039 30.814 31.823 0.049 0.000 0.654 54 V HN 0.454 nan 8.190 nan 0.000 0.451 55 G N -0.326 108.482 108.800 0.013 0.000 2.442 55 G HA2 -0.217 3.759 3.960 0.025 0.000 0.219 55 G HA3 -0.217 3.759 3.960 0.025 0.000 0.219 55 G C 1.671 176.568 174.900 -0.005 0.000 1.141 55 G CA 1.215 46.314 45.100 -0.002 0.000 0.763 55 G HN 0.389 nan 8.290 nan 0.000 0.554 56 V N 1.425 121.339 119.914 0.001 0.000 2.332 56 V HA -0.168 3.967 4.120 0.025 0.000 0.248 56 V C 3.303 179.394 176.094 -0.006 0.000 1.055 56 V CA 2.127 64.426 62.300 -0.002 0.000 1.038 56 V CB -0.825 30.999 31.823 0.002 0.000 0.651 56 V HN 0.495 nan 8.190 nan 0.000 0.450 57 A N -0.117 122.699 122.820 -0.006 0.000 1.873 57 A HA -0.151 4.185 4.320 0.025 0.000 0.215 57 A C 2.169 179.747 177.584 -0.011 0.000 1.186 57 A CA 1.832 53.863 52.037 -0.010 0.000 0.616 57 A CB -0.543 18.449 19.000 -0.013 0.000 0.823 57 A HN 0.486 nan 8.150 nan 0.000 0.442 58 I N -0.560 120.004 120.570 -0.011 0.000 2.151 58 I HA -0.341 3.844 4.170 0.025 0.000 0.243 58 I C 2.800 178.905 176.117 -0.019 0.000 1.080 58 I CA 2.023 63.314 61.300 -0.015 0.000 1.339 58 I CB -0.344 37.643 38.000 -0.022 0.000 1.039 58 I HN 0.438 nan 8.210 nan 0.000 0.409 59 Q N 1.213 121.001 119.800 -0.020 0.000 2.084 59 Q HA -0.274 4.081 4.340 0.025 0.000 0.202 59 Q C 1.945 177.937 176.000 -0.014 0.000 0.978 59 Q CA 2.007 57.798 55.803 -0.020 0.000 0.844 59 Q CB -0.205 28.522 28.738 -0.019 0.000 0.898 59 Q HN 0.403 nan 8.270 nan 0.000 0.426 60 E N -0.038 120.156 120.200 -0.011 0.000 2.077 60 E HA -0.165 4.200 4.350 0.025 0.000 0.193 60 E C 1.450 178.046 176.600 -0.008 0.000 0.989 60 E CA 1.465 57.859 56.400 -0.008 0.000 0.800 60 E CB -0.017 29.678 29.700 -0.008 0.000 0.746 60 E HN 0.189 nan 8.360 nan 0.000 0.452 61 K N -0.039 120.356 120.400 -0.008 0.000 2.228 61 K HA 0.016 4.352 4.320 0.025 0.000 0.202 61 K C 2.236 178.833 176.600 -0.005 0.000 1.051 61 K CA 0.522 56.806 56.287 -0.006 0.000 0.960 61 K CB -0.199 32.298 32.500 -0.006 0.000 0.743 61 K HN 0.273 nan 8.250 nan 0.000 0.458 62 L N 0.499 121.718 121.223 -0.008 0.000 2.017 62 L HA -0.122 4.233 4.340 0.025 0.000 0.208 62 L C 2.818 179.685 176.870 -0.005 0.000 1.073 62 L CA 1.252 56.087 54.840 -0.007 0.000 0.745 62 L CB -0.404 41.646 42.059 -0.015 0.000 0.894 62 L HN 0.158 nan 8.230 nan 0.000 0.432 63 R N 0.567 121.063 120.500 -0.006 0.000 2.081 63 R HA -0.191 4.165 4.340 0.025 0.000 0.235 63 R C 1.955 178.253 176.300 -0.003 0.000 1.131 63 R CA 1.612 57.709 56.100 -0.005 0.000 0.960 63 R CB -0.085 30.211 30.300 -0.006 0.000 0.856 63 R HN 0.405 nan 8.270 nan 0.000 0.436 64 E N 0.271 120.469 120.200 -0.003 0.000 2.418 64 E HA -0.118 4.248 4.350 0.025 0.000 0.197 64 E C -0.074 176.526 176.600 -0.001 0.000 1.026 64 E CA 0.276 56.675 56.400 -0.002 0.000 0.862 64 E CB 0.233 29.931 29.700 -0.003 0.000 0.799 64 E HN 0.311 nan 8.360 nan 0.000 0.518 65 Q N -1.134 118.667 119.800 0.000 0.000 2.494 65 Q HA -0.215 4.140 4.340 0.025 0.000 0.272 65 Q C 0.891 176.893 176.000 0.003 0.000 1.145 65 Q CA 0.191 55.996 55.803 0.002 0.000 0.943 65 Q CB -1.794 26.946 28.738 0.003 0.000 1.338 65 Q HN 0.199 nan 8.270 nan 0.000 0.492 66 V N -1.010 118.905 119.914 0.002 0.000 2.515 66 V HA -0.106 4.030 4.120 0.025 0.000 0.250 66 V C 1.055 177.152 176.094 0.005 0.000 1.058 66 V CA 1.782 64.083 62.300 0.002 0.000 1.064 66 V CB 0.152 31.975 31.823 -0.001 0.000 0.675 66 V HN 0.421 nan 8.190 nan 0.000 0.461 67 V N -3.386 116.533 119.914 0.008 0.000 3.049 67 V HA 0.574 4.709 4.120 0.025 0.000 0.309 67 V C -0.866 175.237 176.094 0.014 0.000 1.148 67 V CA -1.435 60.873 62.300 0.014 0.000 0.990 67 V CB 2.120 33.955 31.823 0.019 0.000 1.039 67 V HN 0.092 nan 8.190 nan 0.000 0.430 68 K N 0.927 121.340 120.400 0.020 0.000 2.098 68 K HA 0.490 4.825 4.320 0.025 0.000 0.261 68 K C 0.754 177.371 176.600 0.029 0.000 0.987 68 K CA -0.870 55.431 56.287 0.023 0.000 0.916 68 K CB 1.666 34.182 32.500 0.027 0.000 1.039 68 K HN 0.753 nan 8.250 nan 0.000 0.455 69 R N 2.248 122.763 120.500 0.026 0.000 2.105 69 R HA -0.181 4.174 4.340 0.025 0.000 0.239 69 R C 1.625 177.967 176.300 0.070 0.000 1.135 69 R CA 2.038 58.151 56.100 0.022 0.000 0.967 69 R CB -0.201 30.111 30.300 0.020 0.000 0.861 69 R HN 0.751 nan 8.270 nan 0.000 0.442 70 E N 0.244 120.501 120.200 0.094 0.000 2.204 70 E HA -0.208 4.157 4.350 0.025 0.000 0.195 70 E C 1.146 177.808 176.600 0.103 0.000 0.990 70 E CA 1.399 57.867 56.400 0.112 0.000 0.821 70 E CB -0.275 29.470 29.700 0.076 0.000 0.750 70 E HN 0.576 nan 8.360 nan 0.000 0.477 71 E N 0.536 120.785 120.200 0.081 0.000 2.427 71 E HA 0.121 4.486 4.350 0.025 0.000 0.196 71 E C 0.443 177.111 176.600 0.114 0.000 1.028 71 E CA -0.012 56.440 56.400 0.086 0.000 0.864 71 E CB 0.194 29.930 29.700 0.060 0.000 0.813 71 E HN 0.217 nan 8.360 nan 0.000 0.514 72 L N 0.642 121.928 121.223 0.106 0.000 2.343 72 L HA 0.339 4.694 4.340 0.025 0.000 0.275 72 L C -0.558 176.409 176.870 0.161 0.000 1.056 72 L CA -0.684 54.229 54.840 0.122 0.000 0.804 72 L CB 0.894 42.984 42.059 0.052 0.000 1.203 72 L HN -0.043 nan 8.230 nan 0.000 0.440 73 F N 4.230 124.217 119.950 0.062 0.000 2.434 73 F HA 0.462 5.004 4.527 0.025 0.000 0.367 73 F C -0.514 175.317 175.800 0.052 0.000 1.093 73 F CA -0.653 57.363 58.000 0.026 0.000 1.085 73 F CB 0.647 39.620 39.000 -0.045 0.000 1.322 73 F HN 0.103 nan 8.300 nan 0.000 0.452 74 I N 6.481 126.975 120.570 -0.127 0.000 2.336 74 I HA 0.402 4.587 4.170 0.025 0.000 0.292 74 I C -0.409 175.666 176.117 -0.070 0.000 0.991 74 I CA -0.946 60.342 61.300 -0.020 0.000 1.227 74 I CB 1.218 39.168 38.000 -0.084 0.000 1.366 74 I HN 0.098 nan 8.210 nan 0.000 0.466 75 V N 5.191 125.170 119.914 0.109 0.000 2.555 75 V HA 0.667 4.802 4.120 0.025 0.000 0.302 75 V C 0.152 176.309 176.094 0.106 0.000 1.038 75 V CA -0.322 62.051 62.300 0.121 0.000 0.887 75 V CB 1.882 33.858 31.823 0.255 0.000 0.991 75 V HN 0.916 nan 8.190 nan 0.000 0.434 76 S N 3.492 119.264 115.700 0.120 0.000 2.794 76 S HA 0.783 5.268 4.470 0.025 0.000 0.299 76 S C -1.571 173.051 174.600 0.037 0.000 1.179 76 S CA -0.812 57.448 58.200 0.100 0.000 0.838 76 S CB 2.073 65.365 63.200 0.154 0.000 1.206 76 S HN 0.722 nan 8.310 nan 0.000 0.523 77 K N 1.066 121.406 120.400 -0.101 0.000 2.525 77 K HA 0.421 4.756 4.320 0.025 0.000 0.254 77 K C -1.741 174.711 176.600 -0.247 0.000 0.934 77 K CA -0.774 55.293 56.287 -0.366 0.000 0.802 77 K CB 1.916 34.117 32.500 -0.498 0.000 1.295 77 K HN 0.431 nan 8.250 nan 0.000 0.433 78 L N 3.613 124.549 121.223 -0.479 0.000 2.369 78 L HA 0.177 4.532 4.340 0.025 0.000 0.279 78 L C -0.208 176.783 176.870 0.201 0.000 1.108 78 L CA 0.046 54.801 54.840 -0.142 0.000 0.852 78 L CB 0.104 41.995 42.059 -0.281 0.000 1.169 78 L HN 0.637 nan 8.230 nan 0.000 0.452 79 W N 5.888 127.290 121.300 0.170 0.000 2.126 79 W HA 0.065 4.747 4.660 0.036 0.000 0.346 79 W C 0.862 177.470 176.519 0.148 0.000 1.279 79 W CA -0.881 56.557 57.345 0.155 0.000 1.259 79 W CB 1.229 30.766 29.460 0.128 0.000 1.133 79 W HN 0.668 nan 8.180 nan 0.000 0.592 80 C N 1.542 119.897 119.300 -1.574 0.000 2.410 80 C HA -0.204 4.271 4.460 0.025 0.000 0.281 80 C C 2.450 176.839 174.990 -1.002 0.000 1.318 80 C CA 1.839 59.881 59.018 -1.628 0.000 1.776 80 C CB -1.806 24.279 27.740 -2.758 0.000 1.942 80 C HN 0.740 nan 8.230 nan 0.000 0.508 81 T N -3.405 110.797 114.554 -0.587 0.000 3.194 81 T HA 0.031 4.396 4.350 0.025 0.000 0.251 81 T C 0.506 174.970 174.700 -0.393 0.000 1.132 81 T CA 0.666 62.568 62.100 -0.331 0.000 1.028 81 T CB -0.507 68.250 68.868 -0.185 0.000 0.976 81 T HN 0.624 nan 8.240 nan 0.000 0.535 82 Y N -0.456 119.876 120.300 0.054 0.000 2.706 82 Y HA 0.407 4.971 4.550 0.024 0.000 0.255 82 Y C 1.633 177.635 175.900 0.170 0.000 1.163 82 Y CA -1.357 56.817 58.100 0.124 0.000 1.174 82 Y CB -0.340 38.205 38.460 0.142 0.000 1.200 82 Y HN 0.417 nan 8.280 nan 0.000 0.544 83 H N -0.421 118.673 119.070 0.040 0.000 2.546 83 H HA -0.010 4.554 4.556 0.013 0.000 0.277 83 H C 0.169 175.528 175.328 0.051 0.000 1.004 83 H CA 0.168 56.233 56.048 0.027 0.000 1.231 83 H CB 0.469 30.215 29.762 -0.027 0.000 1.382 83 H HN 0.280 nan 8.280 nan 0.000 0.580 84 E N 1.194 121.498 120.200 0.174 0.000 2.360 84 E HA -0.036 4.329 4.350 0.025 0.000 0.269 84 E C 1.249 177.909 176.600 0.100 0.000 1.022 84 E CA -0.144 56.325 56.400 0.115 0.000 0.887 84 E CB 1.060 30.814 29.700 0.089 0.000 0.990 84 E HN 0.054 nan 8.360 nan 0.000 0.426 85 K N 2.565 123.008 120.400 0.073 0.000 2.097 85 K HA -0.205 4.131 4.320 0.025 0.000 0.214 85 K C 1.640 178.271 176.600 0.051 0.000 1.052 85 K CA 2.177 58.495 56.287 0.052 0.000 0.932 85 K CB -0.661 31.863 32.500 0.040 0.000 0.716 85 K HN 0.623 nan 8.250 nan 0.000 0.455 86 G N -0.598 108.236 108.800 0.056 0.000 2.679 86 G HA2 -0.042 3.933 3.960 0.025 0.000 0.212 86 G HA3 -0.042 3.933 3.960 0.025 0.000 0.212 86 G C 1.210 176.153 174.900 0.072 0.000 1.137 86 G CA 0.614 45.746 45.100 0.053 0.000 0.787 86 G HN 0.322 nan 8.290 nan 0.000 0.534 87 L N -0.241 121.045 121.223 0.104 0.000 2.609 87 L HA 0.153 4.508 4.340 0.025 0.000 0.230 87 L C 2.499 179.453 176.870 0.140 0.000 1.087 87 L CA -0.119 54.816 54.840 0.157 0.000 0.874 87 L CB 0.291 42.498 42.059 0.247 0.000 1.114 87 L HN 0.000 nan 8.230 nan 0.000 0.488 88 V N 0.714 120.693 119.914 0.107 0.000 2.295 88 V HA -0.311 3.825 4.120 0.025 0.000 0.246 88 V C 2.558 178.670 176.094 0.031 0.000 1.049 88 V CA 2.037 64.389 62.300 0.088 0.000 1.024 88 V CB -0.443 31.420 31.823 0.067 0.000 0.648 88 V HN 0.428 nan 8.190 nan 0.000 0.447 89 K N 0.221 120.622 120.400 0.001 0.000 2.097 89 K HA -0.140 4.195 4.320 0.025 0.000 0.206 89 K C 2.148 178.708 176.600 -0.067 0.000 1.049 89 K CA 1.604 57.865 56.287 -0.044 0.000 0.933 89 K CB -0.573 31.904 32.500 -0.037 0.000 0.717 89 K HN 0.490 nan 8.250 nan 0.000 0.442 90 G N 0.349 109.125 108.800 -0.040 0.000 2.418 90 G HA2 -0.245 3.730 3.960 0.025 0.000 0.217 90 G HA3 -0.245 3.730 3.960 0.025 0.000 0.217 90 G C 1.564 176.380 174.900 -0.140 0.000 1.158 90 G CA 0.850 45.915 45.100 -0.059 0.000 0.771 90 G HN 0.430 nan 8.290 nan 0.000 0.545 91 A N -0.051 122.655 122.820 -0.190 0.000 1.902 91 A HA -0.134 4.201 4.320 0.025 0.000 0.217 91 A C 2.598 180.024 177.584 -0.262 0.000 1.181 91 A CA 1.874 53.669 52.037 -0.404 0.000 0.623 91 A CB -1.246 17.442 19.000 -0.520 0.000 0.818 91 A HN 0.522 nan 8.150 nan 0.000 0.443 92 C N -0.518 118.664 119.300 -0.196 0.000 2.432 92 C HA -0.142 4.334 4.460 0.025 0.000 0.277 92 C C 2.791 177.593 174.990 -0.313 0.000 1.249 92 C CA 1.636 60.408 59.018 -0.409 0.000 1.725 92 C CB -1.450 25.962 27.740 -0.546 0.000 2.028 92 C HN 0.682 nan 8.230 nan 0.000 0.477 93 Q N 0.117 119.789 119.800 -0.213 0.000 2.170 93 Q HA -0.207 4.149 4.340 0.025 0.000 0.203 93 Q C 2.179 178.100 176.000 -0.131 0.000 0.976 93 Q CA 1.686 57.396 55.803 -0.155 0.000 0.858 93 Q CB -0.207 28.466 28.738 -0.108 0.000 0.907 93 Q HN 0.594 nan 8.270 nan 0.000 0.433 94 K N 0.560 120.872 120.400 -0.147 0.000 2.057 94 K HA -0.098 4.237 4.320 0.025 0.000 0.207 94 K C 1.945 178.493 176.600 -0.087 0.000 1.049 94 K CA 1.776 57.992 56.287 -0.118 0.000 0.931 94 K CB -0.515 31.875 32.500 -0.183 0.000 0.714 94 K HN -0.004 nan 8.250 nan 0.000 0.440 95 T N 1.236 115.717 114.554 -0.123 0.000 2.708 95 T HA -0.071 4.294 4.350 0.025 0.000 0.266 95 T C 1.681 176.334 174.700 -0.079 0.000 1.037 95 T CA 1.557 63.622 62.100 -0.058 0.000 1.146 95 T CB -0.226 68.612 68.868 -0.051 0.000 0.865 95 T HN 0.133 nan 8.240 nan 0.000 0.435 96 L N 0.728 121.872 121.223 -0.132 0.000 2.042 96 L HA -0.132 4.224 4.340 0.025 0.000 0.210 96 L C 2.850 179.671 176.870 -0.082 0.000 1.076 96 L CA 1.298 56.063 54.840 -0.124 0.000 0.749 96 L CB -0.552 41.420 42.059 -0.145 0.000 0.893 96 L HN 0.290 nan 8.230 nan 0.000 0.432 97 S N -0.436 115.225 115.700 -0.065 0.000 2.368 97 S HA -0.197 4.288 4.470 0.025 0.000 0.224 97 S C 1.643 176.231 174.600 -0.021 0.000 1.029 97 S CA 1.542 59.718 58.200 -0.039 0.000 0.988 97 S CB -0.198 62.984 63.200 -0.030 0.000 0.838 97 S HN 0.387 nan 8.310 nan 0.000 0.462 98 D N 1.210 121.606 120.400 -0.006 0.000 2.144 98 D HA -0.024 4.631 4.640 0.025 0.000 0.199 98 D C 1.726 178.028 176.300 0.004 0.000 0.984 98 D CA 0.955 54.966 54.000 0.018 0.000 0.834 98 D CB -0.296 40.537 40.800 0.055 0.000 0.955 98 D HN 0.411 nan 8.370 nan 0.000 0.465 99 L N -0.204 121.009 121.223 -0.017 0.000 2.492 99 L HA 0.073 4.429 4.340 0.025 0.000 0.223 99 L C 0.356 177.198 176.870 -0.047 0.000 1.132 99 L CA 0.129 54.953 54.840 -0.028 0.000 0.850 99 L CB -0.158 41.875 42.059 -0.044 0.000 0.966 99 L HN -0.065 nan 8.230 nan 0.000 0.454 100 K N 0.829 121.200 120.400 -0.047 0.000 3.150 100 K HA -0.168 4.167 4.320 0.025 0.000 0.267 100 K C -0.697 175.857 176.600 -0.077 0.000 1.028 100 K CA 0.384 56.641 56.287 -0.050 0.000 0.753 100 K CB -1.683 30.796 32.500 -0.034 0.000 1.288 100 K HN 0.259 nan 8.250 nan 0.000 0.473 101 L N -0.267 120.892 121.223 -0.106 0.000 2.333 101 L HA 0.335 4.690 4.340 0.025 0.000 0.269 101 L C 0.946 177.734 176.870 -0.136 0.000 1.010 101 L CA -0.898 53.843 54.840 -0.165 0.000 0.818 101 L CB 1.439 43.353 42.059 -0.241 0.000 1.306 101 L HN 0.053 nan 8.230 nan 0.000 0.430 102 D N 0.128 120.451 120.400 -0.129 0.000 2.379 102 D HA 0.092 4.747 4.640 0.025 0.000 0.208 102 D C -0.654 175.671 176.300 0.041 0.000 1.065 102 D CA 0.693 54.674 54.000 -0.031 0.000 0.848 102 D CB 0.609 41.431 40.800 0.036 0.000 0.949 102 D HN 0.431 nan 8.370 nan 0.000 0.509 103 Y N -1.465 118.767 120.300 -0.113 0.000 2.609 103 Y HA 0.537 5.102 4.550 0.024 0.000 0.336 103 Y C -1.666 174.137 175.900 -0.162 0.000 1.129 103 Y CA -1.408 56.605 58.100 -0.144 0.000 1.040 103 Y CB 0.707 39.085 38.460 -0.138 0.000 1.310 103 Y HN -0.359 nan 8.280 nan 0.000 0.460 104 L N 2.776 123.953 121.223 -0.077 0.000 2.322 104 L HA 0.378 4.733 4.340 0.025 0.000 0.279 104 L C 0.341 177.175 176.870 -0.059 0.000 1.036 104 L CA -0.656 54.093 54.840 -0.152 0.000 0.807 104 L CB 1.372 43.341 42.059 -0.149 0.000 1.226 104 L HN 0.828 nan 8.230 nan 0.000 0.433 105 D N 1.421 121.656 120.400 -0.274 0.000 2.183 105 D HA 0.026 4.681 4.640 0.025 0.000 0.203 105 D C -0.055 175.973 176.300 -0.454 0.000 0.969 105 D CA 1.364 55.053 54.000 -0.519 0.000 0.842 105 D CB 0.675 40.659 40.800 -1.360 0.000 0.957 105 D HN 0.101 nan 8.370 nan 0.000 0.484 106 L N -0.084 120.972 121.223 -0.279 0.000 2.526 106 L HA 0.309 4.664 4.340 0.025 0.000 0.263 106 L C -2.081 174.839 176.870 0.084 0.000 0.943 106 L CA -0.859 53.959 54.840 -0.036 0.000 0.859 106 L CB 2.133 44.257 42.059 0.108 0.000 1.313 106 L HN -0.241 nan 8.230 nan 0.000 0.406 107 Y N 5.086 125.343 120.300 -0.072 0.000 2.350 107 Y HA 0.750 5.314 4.550 0.024 0.000 0.338 107 Y C -1.413 174.457 175.900 -0.050 0.000 0.961 107 Y CA -1.031 57.025 58.100 -0.073 0.000 1.100 107 Y CB 1.494 39.894 38.460 -0.100 0.000 1.179 107 Y HN 0.574 nan 8.280 nan 0.000 0.454 108 L N 6.366 127.401 121.223 -0.312 0.000 2.334 108 L HA 0.535 4.890 4.340 0.025 0.000 0.273 108 L C -0.346 176.309 176.870 -0.358 0.000 1.013 108 L CA -1.128 53.560 54.840 -0.254 0.000 0.816 108 L CB 2.023 43.972 42.059 -0.183 0.000 1.278 108 L HN 0.514 nan 8.230 nan 0.000 0.431 109 I N 1.580 122.030 120.570 -0.200 0.000 2.505 109 I HA -0.065 4.120 4.170 0.025 0.000 0.287 109 I C 1.284 177.400 176.117 -0.001 0.000 1.104 109 I CA 0.249 61.478 61.300 -0.118 0.000 1.387 109 I CB 0.464 38.454 38.000 -0.018 0.000 1.404 109 I HN 0.723 nan 8.210 nan 0.000 0.528 110 H N 5.858 124.887 119.070 -0.068 0.000 2.357 110 H HA -0.039 4.532 4.556 0.024 0.000 0.301 110 H C -0.280 174.908 175.328 -0.234 0.000 1.082 110 H CA 0.984 56.987 56.048 -0.075 0.000 1.342 110 H CB 0.455 30.288 29.762 0.120 0.000 1.389 110 H HN 0.534 nan 8.280 nan 0.000 0.511 111 W N -0.966 120.377 121.300 0.072 0.000 3.032 111 W HA 0.260 4.932 4.660 0.020 0.000 0.335 111 W C -1.777 174.716 176.519 -0.044 0.000 1.154 111 W CA -2.181 55.124 57.345 -0.067 0.000 1.204 111 W CB 1.447 30.675 29.460 -0.386 0.000 1.416 111 W HN -0.117 nan 8.180 nan 0.000 0.521 112 P HA -0.063 nan 4.420 nan 0.000 0.226 112 P C 0.562 177.745 177.300 -0.194 0.000 1.153 112 P CA 1.045 63.928 63.100 -0.362 0.000 0.777 112 P CB -0.062 31.076 31.700 -0.936 0.000 0.794 113 T N -1.399 112.945 114.554 -0.350 0.000 2.737 113 T HA 0.523 4.888 4.350 0.025 0.000 0.296 113 T C 0.705 174.878 174.700 -0.878 0.000 0.922 113 T CA -0.707 60.955 62.100 -0.729 0.000 1.079 113 T CB 0.926 69.254 68.868 -0.899 0.000 0.892 113 T HN 0.012 nan 8.240 nan 0.000 0.514 114 G N 2.786 111.273 108.800 -0.522 0.000 2.377 114 G HA2 0.579 4.555 3.960 0.025 0.000 0.299 114 G HA3 0.579 4.555 3.960 0.025 0.000 0.299 114 G C -0.966 173.842 174.900 -0.153 0.000 1.150 114 G CA -0.657 43.986 45.100 -0.761 0.000 0.847 114 G HN 0.586 nan 8.290 nan 0.000 0.501 115 F N -0.157 119.573 119.950 -0.366 0.000 2.556 115 F HA 0.502 5.040 4.527 0.018 0.000 0.327 115 F C 0.667 176.380 175.800 -0.145 0.000 1.059 115 F CA -2.140 55.743 58.000 -0.195 0.000 0.953 115 F CB 1.801 40.651 39.000 -0.250 0.000 1.227 115 F HN 0.372 nan 8.300 nan 0.000 0.478 116 K N 2.953 123.422 120.400 0.117 0.000 2.491 116 K HA 0.067 4.402 4.320 0.025 0.000 0.279 116 K C -2.502 174.111 176.600 0.022 0.000 1.026 116 K CA -0.929 55.385 56.287 0.045 0.000 1.070 116 K CB 0.162 32.678 32.500 0.026 0.000 0.887 116 K HN 0.186 nan 8.250 nan 0.000 0.481 117 P HA 0.194 nan 4.420 nan 0.000 0.272 117 P C -0.363 176.927 177.300 -0.018 0.000 1.223 117 P CA -0.173 62.896 63.100 -0.051 0.000 0.784 117 P CB 1.134 32.815 31.700 -0.031 0.000 0.923 118 G N 0.427 109.210 108.800 -0.028 0.000 2.359 118 G HA2 -0.017 3.958 3.960 0.025 0.000 0.293 118 G HA3 -0.017 3.958 3.960 0.025 0.000 0.293 118 G C 0.046 174.961 174.900 0.024 0.000 1.300 118 G CA -0.628 44.477 45.100 0.010 0.000 0.888 118 G HN 0.289 nan 8.290 nan 0.000 0.541 119 K N 0.052 120.465 120.400 0.021 0.000 2.148 119 K HA 0.039 4.374 4.320 0.025 0.000 0.204 119 K C 0.573 177.126 176.600 -0.080 0.000 1.050 119 K CA 0.908 57.192 56.287 -0.005 0.000 0.942 119 K CB 0.013 32.502 32.500 -0.018 0.000 0.724 119 K HN 0.423 nan 8.250 nan 0.000 0.446 120 E N 0.637 120.822 120.200 -0.025 0.000 2.324 120 E HA -0.037 4.328 4.350 0.025 0.000 0.271 120 E C 0.454 177.157 176.600 0.171 0.000 1.028 120 E CA 0.079 56.479 56.400 0.001 0.000 0.890 120 E CB 0.489 30.217 29.700 0.047 0.000 1.004 120 E HN 0.056 nan 8.360 nan 0.000 0.431 121 F N 0.898 120.965 119.950 0.195 0.000 2.259 121 F HA 0.014 4.554 4.527 0.022 0.000 0.298 121 F C 1.004 176.958 175.800 0.257 0.000 1.088 121 F CA 0.472 58.626 58.000 0.256 0.000 1.358 121 F CB -0.095 38.890 39.000 -0.025 0.000 1.040 121 F HN 0.304 nan 8.300 nan 0.000 0.505 122 F N 1.807 122.011 119.950 0.424 0.000 2.564 122 F HA 0.342 4.887 4.527 0.030 0.000 0.361 122 F C -2.324 173.483 175.800 0.011 0.000 1.161 122 F CA -2.704 55.402 58.000 0.177 0.000 1.198 122 F CB 0.397 39.472 39.000 0.125 0.000 1.424 122 F HN -0.277 nan 8.300 nan 0.000 0.517 123 P HA 0.214 nan 4.420 nan 0.000 0.271 123 P C -0.740 176.535 177.300 -0.043 0.000 1.220 123 P CA 0.171 63.286 63.100 0.026 0.000 0.768 123 P CB 1.635 33.347 31.700 0.020 0.000 0.848 124 L N 2.604 123.816 121.223 -0.019 0.000 2.341 124 L HA 0.434 4.789 4.340 0.025 0.000 0.267 124 L C 0.693 177.543 176.870 -0.034 0.000 1.009 124 L CA -1.052 53.764 54.840 -0.040 0.000 0.819 124 L CB 1.831 43.874 42.059 -0.026 0.000 1.323 124 L HN 0.368 nan 8.230 nan 0.000 0.425 125 D N -0.433 119.941 120.400 -0.043 0.000 2.466 125 D HA 0.017 4.672 4.640 0.025 0.000 0.262 125 D C 0.768 177.051 176.300 -0.029 0.000 1.177 125 D CA -0.555 53.425 54.000 -0.034 0.000 1.035 125 D CB 0.567 41.344 40.800 -0.039 0.000 1.105 125 D HN 0.659 nan 8.370 nan 0.000 0.551 126 E N -0.234 119.952 120.200 -0.024 0.000 2.204 126 E HA -0.181 4.184 4.350 0.025 0.000 0.195 126 E C 0.647 177.233 176.600 -0.023 0.000 0.990 126 E CA 0.926 57.314 56.400 -0.020 0.000 0.821 126 E CB -0.145 29.544 29.700 -0.017 0.000 0.750 126 E HN 0.336 nan 8.360 nan 0.000 0.477 127 S N -0.493 115.190 115.700 -0.028 0.000 2.605 127 S HA 0.262 4.747 4.470 0.025 0.000 0.217 127 S C 1.096 175.674 174.600 -0.037 0.000 0.958 127 S CA 0.507 58.689 58.200 -0.030 0.000 0.919 127 S CB 0.524 63.705 63.200 -0.031 0.000 0.780 127 S HN 0.616 nan 8.310 nan 0.000 0.507 128 G N 2.198 110.974 108.800 -0.040 0.000 2.157 128 G HA2 -0.221 3.754 3.960 0.025 0.000 0.248 128 G HA3 -0.221 3.754 3.960 0.025 0.000 0.248 128 G C -0.178 174.683 174.900 -0.065 0.000 0.979 128 G CA -0.453 44.617 45.100 -0.049 0.000 0.650 128 G HN 0.487 nan 8.290 nan 0.000 0.529 129 N N 0.233 118.895 118.700 -0.065 0.000 2.525 129 N HA 0.383 5.138 4.740 0.025 0.000 0.271 129 N C 0.645 176.094 175.510 -0.103 0.000 1.194 129 N CA -0.144 52.858 53.050 -0.080 0.000 0.964 129 N CB 1.803 40.248 38.487 -0.069 0.000 1.126 129 N HN 0.081 nan 8.380 nan 0.000 0.452 130 V N 1.599 121.427 119.914 -0.145 0.000 2.715 130 V HA 0.020 4.155 4.120 0.025 0.000 0.299 130 V C 0.548 176.531 176.094 -0.185 0.000 1.054 130 V CA -0.423 61.724 62.300 -0.255 0.000 1.077 130 V CB 1.186 32.690 31.823 -0.532 0.000 0.972 130 V HN 0.300 nan 8.190 nan 0.000 0.484 131 V N 7.807 127.614 119.914 -0.178 0.000 2.368 131 V HA 0.240 4.375 4.120 0.025 0.000 0.266 131 V C -2.005 174.068 176.094 -0.036 0.000 1.045 131 V CA -1.433 60.814 62.300 -0.088 0.000 0.899 131 V CB 0.954 32.744 31.823 -0.055 0.000 1.006 131 V HN 0.795 nan 8.190 nan 0.000 0.470 132 P HA 0.189 nan 4.420 nan 0.000 0.274 132 P C -0.293 177.035 177.300 0.046 0.000 1.246 132 P CA -0.243 62.892 63.100 0.058 0.000 0.795 132 P CB 0.657 32.220 31.700 -0.228 0.000 1.006 133 S N -0.108 115.643 115.700 0.085 0.000 2.525 133 S HA 0.143 4.628 4.470 0.025 0.000 0.278 133 S C 0.627 175.243 174.600 0.026 0.000 1.234 133 S CA -0.323 57.904 58.200 0.045 0.000 1.058 133 S CB -0.097 63.124 63.200 0.036 0.000 0.983 133 S HN 0.402 nan 8.310 nan 0.000 0.495 134 D N 2.670 123.079 120.400 0.015 0.000 2.323 134 D HA 0.056 4.711 4.640 0.025 0.000 0.239 134 D C 0.578 176.898 176.300 0.034 0.000 1.129 134 D CA 0.053 54.058 54.000 0.009 0.000 0.865 134 D CB -0.102 40.699 40.800 0.002 0.000 0.913 134 D HN 0.576 nan 8.370 nan 0.000 0.517 135 T N -1.208 113.381 114.554 0.060 0.000 2.910 135 T HA 0.250 4.615 4.350 0.025 0.000 0.293 135 T C 0.337 175.099 174.700 0.102 0.000 1.015 135 T CA -0.992 61.159 62.100 0.085 0.000 1.094 135 T CB 1.129 70.068 68.868 0.118 0.000 0.968 135 T HN 0.226 nan 8.240 nan 0.000 0.521 136 N N 2.222 120.977 118.700 0.092 0.000 2.471 136 N HA 0.302 5.057 4.740 0.025 0.000 0.288 136 N C 1.452 177.026 175.510 0.106 0.000 1.220 136 N CA -1.067 52.036 53.050 0.088 0.000 0.893 136 N CB 1.915 40.435 38.487 0.055 0.000 1.256 136 N HN 0.759 nan 8.380 nan 0.000 0.534 137 I N -2.223 118.401 120.570 0.090 0.000 2.394 137 I HA -0.155 4.030 4.170 0.025 0.000 0.251 137 I C 1.268 177.488 176.117 0.171 0.000 1.136 137 I CA 0.955 62.335 61.300 0.132 0.000 1.425 137 I CB -0.187 37.883 38.000 0.116 0.000 1.079 137 I HN 0.234 nan 8.210 nan 0.000 0.425 138 L N 1.524 122.825 121.223 0.130 0.000 2.093 138 L HA -0.141 4.214 4.340 0.025 0.000 0.208 138 L C 2.096 179.071 176.870 0.175 0.000 1.085 138 L CA 1.714 56.648 54.840 0.156 0.000 0.755 138 L CB -1.180 40.935 42.059 0.093 0.000 0.904 138 L HN 0.276 nan 8.230 nan 0.000 0.435 139 D N -1.353 119.120 120.400 0.121 0.000 2.149 139 D HA -0.116 4.540 4.640 0.025 0.000 0.201 139 D C 2.103 178.458 176.300 0.092 0.000 0.972 139 D CA 1.403 55.461 54.000 0.095 0.000 0.835 139 D CB -0.085 40.758 40.800 0.072 0.000 0.966 139 D HN 0.253 nan 8.370 nan 0.000 0.476 140 T N 0.275 114.888 114.554 0.098 0.000 2.746 140 T HA -0.174 4.191 4.350 0.025 0.000 0.267 140 T C 1.645 176.394 174.700 0.082 0.000 1.039 140 T CA 0.771 62.898 62.100 0.046 0.000 1.142 140 T CB -0.294 68.541 68.868 -0.056 0.000 0.866 140 T HN 0.380 nan 8.240 nan 0.000 0.444 141 W N 1.814 123.103 121.300 -0.018 0.000 2.358 141 W HA -0.121 4.547 4.660 0.015 0.000 0.303 141 W C 2.508 179.034 176.519 0.011 0.000 1.208 141 W CA 1.096 58.436 57.345 -0.008 0.000 1.274 141 W CB -0.349 29.116 29.460 0.008 0.000 1.138 141 W HN 0.301 nan 8.180 nan 0.000 0.515 142 A N 0.906 123.762 122.820 0.060 0.000 1.933 142 A HA -0.103 4.232 4.320 0.025 0.000 0.218 142 A C 2.118 179.637 177.584 -0.108 0.000 1.175 142 A CA 2.472 54.484 52.037 -0.042 0.000 0.628 142 A CB -1.270 17.749 19.000 0.030 0.000 0.814 142 A HN 0.302 nan 8.150 nan 0.000 0.444 143 A N -0.780 121.997 122.820 -0.071 0.000 1.972 143 A HA -0.109 4.226 4.320 0.025 0.000 0.219 143 A C 2.165 179.669 177.584 -0.134 0.000 1.169 143 A CA 1.810 53.803 52.037 -0.073 0.000 0.635 143 A CB -0.474 18.511 19.000 -0.025 0.000 0.810 143 A HN 0.456 nan 8.150 nan 0.000 0.446 144 M N -0.378 119.073 119.600 -0.248 0.000 2.117 144 M HA -0.154 4.341 4.480 0.025 0.000 0.262 144 M C 1.870 177.943 176.300 -0.379 0.000 1.065 144 M CA 1.527 56.618 55.300 -0.347 0.000 1.114 144 M CB -1.412 30.825 32.600 -0.605 0.000 1.361 144 M HN 0.540 nan 8.290 nan 0.000 0.408 145 E N 0.172 120.102 120.200 -0.450 0.000 2.118 145 E HA -0.210 4.155 4.350 0.025 0.000 0.195 145 E C 1.929 178.500 176.600 -0.050 0.000 0.992 145 E CA 1.055 57.345 56.400 -0.183 0.000 0.804 145 E CB -0.164 29.460 29.700 -0.127 0.000 0.741 145 E HN 0.564 nan 8.360 nan 0.000 0.458 146 E N 0.539 120.690 120.200 -0.081 0.000 2.153 146 E HA -0.173 4.193 4.350 0.025 0.000 0.194 146 E C 2.080 178.645 176.600 -0.058 0.000 0.988 146 E CA 0.547 56.921 56.400 -0.044 0.000 0.811 146 E CB 0.012 29.685 29.700 -0.044 0.000 0.746 146 E HN 0.260 nan 8.360 nan 0.000 0.466 147 L N 0.059 121.228 121.223 -0.090 0.000 2.083 147 L HA -0.188 4.167 4.340 0.025 0.000 0.209 147 L C 2.407 179.206 176.870 -0.118 0.000 1.083 147 L CA 0.665 55.442 54.840 -0.105 0.000 0.752 147 L CB -0.461 41.529 42.059 -0.115 0.000 0.899 147 L HN 0.076 nan 8.230 nan 0.000 0.433 148 V N -0.303 119.527 119.914 -0.139 0.000 2.295 148 V HA -0.278 3.857 4.120 0.025 0.000 0.246 148 V C 1.869 177.891 176.094 -0.121 0.000 1.049 148 V CA 1.881 64.066 62.300 -0.191 0.000 1.024 148 V CB -0.497 31.097 31.823 -0.381 0.000 0.648 148 V HN 0.430 nan 8.190 nan 0.000 0.447 149 D N -0.243 120.138 120.400 -0.032 0.000 2.371 149 D HA -0.079 4.576 4.640 0.025 0.000 0.221 149 D C 1.810 178.093 176.300 -0.028 0.000 0.986 149 D CA 0.665 54.668 54.000 0.006 0.000 0.899 149 D CB 0.008 40.844 40.800 0.060 0.000 0.902 149 D HN 0.611 nan 8.370 nan 0.000 0.530 150 E N -0.701 119.468 120.200 -0.051 0.000 2.481 150 E HA 0.245 4.610 4.350 0.025 0.000 0.198 150 E C 1.198 177.758 176.600 -0.067 0.000 1.027 150 E CA 0.159 56.527 56.400 -0.054 0.000 0.900 150 E CB 0.757 30.424 29.700 -0.055 0.000 0.993 150 E HN 0.144 nan 8.360 nan 0.000 0.482 151 G N 1.468 110.217 108.800 -0.086 0.000 2.148 151 G HA2 -0.310 3.665 3.960 0.025 0.000 0.254 151 G HA3 -0.310 3.665 3.960 0.025 0.000 0.254 151 G C 0.843 175.690 174.900 -0.088 0.000 0.981 151 G CA 0.351 45.390 45.100 -0.102 0.000 0.670 151 G HN 0.301 nan 8.290 nan 0.000 0.528 152 L N -0.458 120.710 121.223 -0.093 0.000 2.341 152 L HA 0.295 4.650 4.340 0.025 0.000 0.214 152 L C 1.374 178.190 176.870 -0.089 0.000 1.115 152 L CA 1.307 56.093 54.840 -0.091 0.000 0.820 152 L CB 0.037 42.011 42.059 -0.141 0.000 0.944 152 L HN 0.536 nan 8.230 nan 0.000 0.452 153 V N -5.114 114.734 119.914 -0.110 0.000 2.971 153 V HA 0.396 4.531 4.120 0.025 0.000 0.309 153 V C 0.305 176.325 176.094 -0.124 0.000 1.130 153 V CA -0.929 61.313 62.300 -0.096 0.000 0.964 153 V CB 2.253 34.005 31.823 -0.118 0.000 1.029 153 V HN -0.096 nan 8.190 nan 0.000 0.427 154 K N 1.992 122.325 120.400 -0.111 0.000 2.314 154 K HA 0.559 4.894 4.320 0.025 0.000 0.198 154 K C 0.562 177.072 176.600 -0.149 0.000 1.045 154 K CA 1.309 57.500 56.287 -0.161 0.000 0.988 154 K CB 0.835 33.240 32.500 -0.158 0.000 0.783 154 K HN 1.133 nan 8.250 nan 0.000 0.484 155 A N 1.316 124.072 122.820 -0.106 0.000 2.549 155 A HA 0.677 5.012 4.320 0.025 0.000 0.297 155 A C -0.738 176.828 177.584 -0.031 0.000 1.061 155 A CA -0.901 51.099 52.037 -0.061 0.000 0.690 155 A CB 1.227 20.246 19.000 0.031 0.000 1.287 155 A HN 0.172 nan 8.150 nan 0.000 0.402 156 I N -0.835 119.728 120.570 -0.013 0.000 2.740 156 I HA 1.008 5.193 4.170 0.025 0.000 0.303 156 I C 0.189 176.434 176.117 0.214 0.000 1.044 156 I CA -0.824 60.487 61.300 0.018 0.000 1.064 156 I CB 2.288 40.140 38.000 -0.248 0.000 1.249 156 I HN 0.924 nan 8.210 nan 0.000 0.433 157 G N 3.627 112.561 108.800 0.224 0.000 2.634 157 G HA2 0.688 4.663 3.960 0.025 0.000 0.309 157 G HA3 0.688 4.663 3.960 0.025 0.000 0.309 157 G C -1.310 173.612 174.900 0.036 0.000 1.299 157 G CA -0.789 44.421 45.100 0.183 0.000 0.798 157 G HN 0.987 nan 8.290 nan 0.000 0.490 158 I N -2.880 117.558 120.570 -0.220 0.000 3.145 158 I HA 0.906 5.091 4.170 0.025 0.000 0.313 158 I C -0.925 174.998 176.117 -0.324 0.000 1.122 158 I CA -1.104 59.879 61.300 -0.528 0.000 0.987 158 I CB 2.226 39.445 38.000 -1.302 0.000 1.236 158 I HN 0.649 nan 8.210 nan 0.000 0.453 159 S N 2.007 117.566 115.700 -0.236 0.000 2.546 159 S HA 0.420 4.905 4.470 0.025 0.000 0.272 159 S C -0.395 174.200 174.600 -0.008 0.000 1.140 159 S CA -0.487 57.662 58.200 -0.084 0.000 0.920 159 S CB 0.824 63.952 63.200 -0.121 0.000 1.083 159 S HN 0.930 nan 8.310 nan 0.000 0.476 160 N N 1.314 119.997 118.700 -0.029 0.000 2.747 160 N HA -0.149 4.606 4.740 0.025 0.000 0.249 160 N C -1.201 174.362 175.510 0.088 0.000 1.107 160 N CA 0.851 53.857 53.050 -0.074 0.000 0.707 160 N CB -1.433 36.628 38.487 -0.709 0.000 1.054 160 N HN 0.435 nan 8.380 nan 0.000 0.555 161 F N 1.801 121.687 119.950 -0.106 0.000 2.404 161 F HA 0.275 4.816 4.527 0.023 0.000 0.345 161 F C 1.409 177.189 175.800 -0.032 0.000 1.110 161 F CA -1.299 56.646 58.000 -0.092 0.000 1.130 161 F CB 0.695 39.638 39.000 -0.094 0.000 1.129 161 F HN 0.081 nan 8.300 nan 0.000 0.500 162 N N 1.880 120.605 118.700 0.041 0.000 2.364 162 N HA 0.005 4.760 4.740 0.025 0.000 0.264 162 N C 1.224 176.727 175.510 -0.013 0.000 1.263 162 N CA -0.095 52.973 53.050 0.031 0.000 0.959 162 N CB -0.064 38.397 38.487 -0.044 0.000 1.204 162 N HN 0.673 nan 8.380 nan 0.000 0.550 163 H N -0.273 118.635 119.070 -0.269 0.000 2.423 163 H HA 0.010 4.583 4.556 0.028 0.000 0.297 163 H C 1.287 176.392 175.328 -0.371 0.000 1.075 163 H CA 1.134 56.955 56.048 -0.379 0.000 1.342 163 H CB -0.148 29.128 29.762 -0.810 0.000 1.395 163 H HN 0.497 nan 8.280 nan 0.000 0.530 164 L N 0.546 121.257 121.223 -0.853 0.000 2.093 164 L HA -0.171 4.184 4.340 0.025 0.000 0.208 164 L C 2.827 179.516 176.870 -0.301 0.000 1.085 164 L CA 1.351 55.808 54.840 -0.639 0.000 0.755 164 L CB -0.378 41.390 42.059 -0.485 0.000 0.904 164 L HN 0.330 nan 8.230 nan 0.000 0.435 165 Q N -0.638 119.042 119.800 -0.201 0.000 2.123 165 Q HA -0.125 4.230 4.340 0.025 0.000 0.199 165 Q C 2.358 178.413 176.000 0.093 0.000 0.966 165 Q CA 1.108 56.858 55.803 -0.088 0.000 0.845 165 Q CB -0.122 28.477 28.738 -0.231 0.000 0.907 165 Q HN 0.331 nan 8.270 nan 0.000 0.439 166 V N 1.426 121.418 119.914 0.130 0.000 2.287 166 V HA -0.299 3.836 4.120 0.025 0.000 0.248 166 V C 2.182 178.321 176.094 0.076 0.000 1.053 166 V CA 2.207 64.585 62.300 0.130 0.000 1.027 166 V CB -0.604 31.369 31.823 0.251 0.000 0.646 166 V HN 0.412 nan 8.190 nan 0.000 0.447 167 E N -0.462 119.771 120.200 0.054 0.000 2.077 167 E HA -0.248 4.117 4.350 0.025 0.000 0.193 167 E C 2.293 178.880 176.600 -0.023 0.000 0.989 167 E CA 1.524 57.948 56.400 0.039 0.000 0.800 167 E CB -0.143 29.490 29.700 -0.110 0.000 0.746 167 E HN 0.527 nan 8.360 nan 0.000 0.452 168 M N 0.131 119.697 119.600 -0.057 0.000 2.117 168 M HA -0.171 4.324 4.480 0.025 0.000 0.262 168 M C 2.211 178.477 176.300 -0.057 0.000 1.065 168 M CA 1.325 56.594 55.300 -0.052 0.000 1.114 168 M CB -0.105 32.462 32.600 -0.054 0.000 1.361 168 M HN 0.237 nan 8.290 nan 0.000 0.408 169 I N -0.008 120.507 120.570 -0.091 0.000 2.252 169 I HA -0.298 3.888 4.170 0.025 0.000 0.245 169 I C 2.104 178.103 176.117 -0.198 0.000 1.102 169 I CA 1.029 62.196 61.300 -0.222 0.000 1.385 169 I CB -0.254 37.452 38.000 -0.491 0.000 1.064 169 I HN 0.278 nan 8.210 nan 0.000 0.414 170 L N 0.595 121.738 121.223 -0.134 0.000 2.191 170 L HA -0.193 4.162 4.340 0.025 0.000 0.212 170 L C 1.417 178.264 176.870 -0.038 0.000 1.103 170 L CA 1.069 55.861 54.840 -0.081 0.000 0.769 170 L CB -0.556 41.483 42.059 -0.033 0.000 0.908 170 L HN 0.356 nan 8.230 nan 0.000 0.438 171 N N -0.059 118.624 118.700 -0.027 0.000 2.270 171 N HA 0.000 4.756 4.740 0.025 0.000 0.198 171 N C 0.364 175.868 175.510 -0.011 0.000 1.117 171 N CA 0.119 53.162 53.050 -0.012 0.000 0.845 171 N CB 0.091 38.574 38.487 -0.008 0.000 0.980 171 N HN 0.250 nan 8.380 nan 0.000 0.486 172 K N 2.480 122.870 120.400 -0.016 0.000 2.491 172 K HA 0.021 4.357 4.320 0.025 0.000 0.279 172 K C -2.377 174.235 176.600 0.019 0.000 1.026 172 K CA -0.913 55.379 56.287 0.010 0.000 1.070 172 K CB 0.403 32.924 32.500 0.036 0.000 0.887 172 K HN -0.101 nan 8.250 nan 0.000 0.481 173 P HA 0.034 nan 4.420 nan 0.000 0.267 173 P C 0.167 177.480 177.300 0.021 0.000 1.205 173 P CA 0.615 63.724 63.100 0.016 0.000 0.765 173 P CB 0.830 32.538 31.700 0.014 0.000 0.828 174 G N 1.873 110.680 108.800 0.010 0.000 2.162 174 G HA2 -0.280 3.696 3.960 0.025 0.000 0.260 174 G HA3 -0.280 3.696 3.960 0.025 0.000 0.260 174 G C 0.006 174.910 174.900 0.007 0.000 0.976 174 G CA -0.193 44.909 45.100 0.003 0.000 0.655 174 G HN 0.615 nan 8.290 nan 0.000 0.533 175 L N 0.434 121.674 121.223 0.028 0.000 2.601 175 L HA 0.407 4.762 4.340 0.025 0.000 0.277 175 L C 1.472 178.338 176.870 -0.006 0.000 1.219 175 L CA 1.794 56.673 54.840 0.065 0.000 0.915 175 L CB 0.579 42.676 42.059 0.063 0.000 1.160 175 L HN 0.280 nan 8.230 nan 0.000 0.494 176 K N 3.446 123.812 120.400 -0.056 0.000 2.214 176 K HA 0.111 4.446 4.320 0.025 0.000 0.201 176 K C -0.631 175.667 176.600 -0.503 0.000 1.049 176 K CA 0.299 56.372 56.287 -0.357 0.000 0.978 176 K CB 0.285 32.457 32.500 -0.547 0.000 0.842 176 K HN 0.576 nan 8.250 nan 0.000 0.474 177 Y N 1.543 121.947 120.300 0.173 0.000 2.361 177 Y HA 0.341 4.905 4.550 0.024 0.000 0.337 177 Y C -0.655 175.459 175.900 0.356 0.000 0.965 177 Y CA -1.278 56.937 58.100 0.193 0.000 1.091 177 Y CB 1.519 40.045 38.460 0.110 0.000 1.182 177 Y HN -0.219 nan 8.280 nan 0.000 0.450 178 K N 4.049 124.658 120.400 0.347 0.000 2.319 178 K HA 0.242 4.577 4.320 0.025 0.000 0.265 178 K C -2.543 174.232 176.600 0.292 0.000 1.000 178 K CA -1.625 54.785 56.287 0.205 0.000 0.943 178 K CB 0.031 32.574 32.500 0.072 0.000 0.950 178 K HN 0.292 nan 8.250 nan 0.000 0.485 179 P HA -0.056 nan 4.420 nan 0.000 0.267 179 P C -0.421 176.915 177.300 0.060 0.000 1.205 179 P CA 0.238 63.368 63.100 0.050 0.000 0.765 179 P CB 0.929 32.417 31.700 -0.353 0.000 0.828 180 A N 3.363 126.247 122.820 0.107 0.000 1.975 180 A HA 0.154 4.490 4.320 0.025 0.000 0.215 180 A C 0.685 178.280 177.584 0.019 0.000 1.170 180 A CA 1.223 53.296 52.037 0.059 0.000 0.656 180 A CB 0.028 19.076 19.000 0.081 0.000 0.821 180 A HN 0.427 nan 8.150 nan 0.000 0.449 181 V N -0.025 119.896 119.914 0.012 0.000 2.888 181 V HA 0.294 4.429 4.120 0.025 0.000 0.309 181 V C -0.986 175.075 176.094 -0.054 0.000 1.114 181 V CA -0.908 61.386 62.300 -0.008 0.000 0.940 181 V CB 1.958 33.798 31.823 0.028 0.000 1.021 181 V HN 0.496 nan 8.190 nan 0.000 0.426 182 N N 2.813 121.482 118.700 -0.052 0.000 2.479 182 N HA 0.358 5.113 4.740 0.025 0.000 0.261 182 N C -0.817 174.684 175.510 -0.015 0.000 0.979 182 N CA -0.433 52.578 53.050 -0.064 0.000 0.930 182 N CB 1.433 39.893 38.487 -0.044 0.000 1.172 182 N HN 0.788 nan 8.380 nan 0.000 0.499 183 Q N 5.642 125.443 119.800 0.002 0.000 2.331 183 Q HA 0.402 4.757 4.340 0.025 0.000 0.257 183 Q C -0.791 175.262 176.000 0.089 0.000 0.957 183 Q CA -0.497 55.350 55.803 0.074 0.000 0.923 183 Q CB 0.657 29.467 28.738 0.120 0.000 1.212 183 Q HN 0.673 nan 8.270 nan 0.000 0.443 184 I N -0.288 120.266 120.570 -0.027 0.000 2.969 184 I HA 0.532 4.718 4.170 0.025 0.000 0.307 184 I C -0.701 174.940 176.117 -0.792 0.000 1.149 184 I CA -1.230 59.906 61.300 -0.274 0.000 1.008 184 I CB 2.099 40.019 38.000 -0.134 0.000 1.232 184 I HN 0.503 nan 8.210 nan 0.000 0.435 185 E N 2.506 121.951 120.200 -1.258 0.000 2.415 185 E HA 0.250 4.616 4.350 0.025 0.000 0.263 185 E C -1.462 174.836 176.600 -0.504 0.000 0.995 185 E CA -0.025 55.726 56.400 -1.081 0.000 0.915 185 E CB 0.879 30.204 29.700 -0.625 0.000 0.951 185 E HN 0.712 nan 8.360 nan 0.000 0.449 186 C N 6.850 125.949 119.300 -0.336 0.000 2.931 186 C HA 0.532 5.007 4.460 0.025 0.000 0.370 186 C C -1.496 173.419 174.990 -0.126 0.000 1.071 186 C CA -0.328 58.515 59.018 -0.291 0.000 1.266 186 C CB 0.554 28.185 27.740 -0.181 0.000 1.691 186 C HN 1.000 nan 8.230 nan 0.000 0.511 187 H N 2.195 121.349 119.070 0.140 0.000 2.917 187 H HA 0.312 4.883 4.556 0.025 0.000 0.299 187 H C -2.875 172.623 175.328 0.284 0.000 1.418 187 H CA -1.072 55.111 56.048 0.225 0.000 1.138 187 H CB 0.503 30.367 29.762 0.169 0.000 1.830 187 H HN 0.120 nan 8.280 nan 0.000 0.514 188 P HA -0.119 nan 4.420 nan 0.000 0.221 188 P C 0.623 178.158 177.300 0.393 0.000 1.145 188 P CA 1.394 64.631 63.100 0.227 0.000 0.795 188 P CB -0.094 31.567 31.700 -0.065 0.000 0.775 189 Y N -1.905 118.705 120.300 0.516 0.000 2.490 189 Y HA 0.310 4.875 4.550 0.025 0.000 0.281 189 Y C 1.016 177.172 175.900 0.425 0.000 1.174 189 Y CA -0.462 57.925 58.100 0.479 0.000 1.295 189 Y CB -0.335 38.445 38.460 0.533 0.000 1.062 189 Y HN -0.112 nan 8.280 nan 0.000 0.522 190 L N 0.331 121.759 121.223 0.341 0.000 2.492 190 L HA 0.270 4.625 4.340 0.025 0.000 0.259 190 L C 0.858 177.690 176.870 -0.063 0.000 1.229 190 L CA 0.069 54.921 54.840 0.020 0.000 0.903 190 L CB 0.345 42.248 42.059 -0.260 0.000 1.114 190 L HN 0.061 nan 8.230 nan 0.000 0.494 191 T N -2.054 112.533 114.554 0.054 0.000 3.067 191 T HA 0.036 4.401 4.350 0.025 0.000 0.261 191 T C 0.651 175.335 174.700 -0.027 0.000 1.110 191 T CA 0.406 62.541 62.100 0.058 0.000 1.113 191 T CB -0.082 68.866 68.868 0.132 0.000 0.917 191 T HN 0.515 nan 8.240 nan 0.000 0.499 192 Q N 0.063 119.839 119.800 -0.040 0.000 2.487 192 Q HA -0.213 4.143 4.340 0.025 0.000 0.279 192 Q C 0.506 176.461 176.000 -0.075 0.000 1.228 192 Q CA 0.947 56.717 55.803 -0.056 0.000 0.873 192 Q CB -1.839 26.854 28.738 -0.074 0.000 1.260 192 Q HN 0.679 nan 8.270 nan 0.000 0.471 193 E N 0.545 120.690 120.200 -0.092 0.000 2.077 193 E HA -0.138 4.228 4.350 0.025 0.000 0.193 193 E C 1.755 178.251 176.600 -0.174 0.000 0.989 193 E CA 1.280 57.612 56.400 -0.113 0.000 0.800 193 E CB 0.133 29.773 29.700 -0.100 0.000 0.746 193 E HN 0.286 nan 8.360 nan 0.000 0.452 194 K N 0.317 120.525 120.400 -0.321 0.000 2.002 194 K HA -0.125 4.210 4.320 0.025 0.000 0.209 194 K C 2.196 178.576 176.600 -0.367 0.000 1.048 194 K CA 0.753 56.670 56.287 -0.617 0.000 0.930 194 K CB -0.708 30.934 32.500 -1.430 0.000 0.714 194 K HN 0.134 nan 8.250 nan 0.000 0.438 195 L N 1.595 122.765 121.223 -0.089 0.000 2.083 195 L HA -0.049 4.307 4.340 0.025 0.000 0.209 195 L C 2.156 179.140 176.870 0.191 0.000 1.083 195 L CA 1.242 56.278 54.840 0.327 0.000 0.752 195 L CB -0.375 41.898 42.059 0.358 0.000 0.899 195 L HN 0.077 nan 8.230 nan 0.000 0.433 196 I N -0.929 119.672 120.570 0.051 0.000 2.179 196 I HA -0.276 3.909 4.170 0.025 0.000 0.242 196 I C 2.535 178.660 176.117 0.013 0.000 1.088 196 I CA 1.278 62.585 61.300 0.011 0.000 1.357 196 I CB -0.417 37.553 38.000 -0.049 0.000 1.051 196 I HN 0.416 nan 8.210 nan 0.000 0.409 197 Q N 0.266 120.066 119.800 0.000 0.000 2.167 197 Q HA -0.250 4.106 4.340 0.025 0.000 0.202 197 Q C 2.141 178.172 176.000 0.053 0.000 0.970 197 Q CA 1.709 57.511 55.803 -0.001 0.000 0.855 197 Q CB -0.305 28.417 28.738 -0.027 0.000 0.911 197 Q HN 0.545 nan 8.270 nan 0.000 0.438 198 Y N 0.479 120.792 120.300 0.023 0.000 2.097 198 Y HA -0.285 4.280 4.550 0.024 0.000 0.282 198 Y C 2.517 178.454 175.900 0.062 0.000 1.152 198 Y CA 1.930 60.082 58.100 0.086 0.000 1.136 198 Y CB -0.775 37.816 38.460 0.219 0.000 0.975 198 Y HN 0.197 nan 8.280 nan 0.000 0.498 199 C N 0.691 119.983 119.300 -0.014 0.000 2.413 199 C HA -0.231 4.244 4.460 0.025 0.000 0.276 199 C C 2.634 177.528 174.990 -0.161 0.000 1.236 199 C CA 1.565 60.496 59.018 -0.144 0.000 1.735 199 C CB -1.252 26.486 27.740 -0.002 0.000 2.031 199 C HN 0.647 nan 8.230 nan 0.000 0.474 200 Q N 0.892 120.634 119.800 -0.097 0.000 2.170 200 Q HA -0.157 4.198 4.340 0.025 0.000 0.203 200 Q C 2.358 178.296 176.000 -0.104 0.000 0.976 200 Q CA 1.866 57.616 55.803 -0.088 0.000 0.858 200 Q CB -0.332 28.367 28.738 -0.065 0.000 0.907 200 Q HN 0.857 nan 8.270 nan 0.000 0.433 201 S N 0.452 116.079 115.700 -0.121 0.000 2.447 201 S HA -0.054 4.432 4.470 0.025 0.000 0.233 201 S C 1.517 176.028 174.600 -0.148 0.000 1.006 201 S CA 0.666 58.800 58.200 -0.110 0.000 0.957 201 S CB 0.103 63.258 63.200 -0.075 0.000 0.773 201 S HN 0.118 nan 8.310 nan 0.000 0.507 202 K N 0.766 121.025 120.400 -0.234 0.000 2.387 202 K HA 0.287 4.622 4.320 0.025 0.000 0.198 202 K C 1.290 177.809 176.600 -0.135 0.000 1.022 202 K CA 0.548 56.707 56.287 -0.213 0.000 1.128 202 K CB -0.164 32.134 32.500 -0.335 0.000 0.853 202 K HN 0.580 nan 8.250 nan 0.000 0.523 203 G N 1.935 110.671 108.800 -0.107 0.000 2.148 203 G HA2 -0.258 3.717 3.960 0.025 0.000 0.254 203 G HA3 -0.258 3.717 3.960 0.025 0.000 0.254 203 G C 0.092 174.952 174.900 -0.066 0.000 0.981 203 G CA -0.103 44.954 45.100 -0.071 0.000 0.670 203 G HN 0.314 nan 8.290 nan 0.000 0.528 204 I N 1.200 121.717 120.570 -0.088 0.000 2.312 204 I HA 0.345 4.530 4.170 0.025 0.000 0.291 204 I C 0.811 176.891 176.117 -0.062 0.000 1.031 204 I CA -0.918 60.337 61.300 -0.076 0.000 1.293 204 I CB 1.526 39.465 38.000 -0.100 0.000 1.403 204 I HN -0.124 nan 8.210 nan 0.000 0.484 205 V N 7.730 127.616 119.914 -0.046 0.000 2.530 205 V HA 0.147 4.283 4.120 0.025 0.000 0.282 205 V C 0.302 176.375 176.094 -0.035 0.000 1.048 205 V CA -0.404 61.870 62.300 -0.044 0.000 0.997 205 V CB 1.568 33.364 31.823 -0.045 0.000 0.987 205 V HN 0.375 nan 8.190 nan 0.000 0.477 206 V N 4.445 124.337 119.914 -0.036 0.000 2.427 206 V HA 0.370 4.505 4.120 0.025 0.000 0.286 206 V C 0.355 176.441 176.094 -0.015 0.000 1.034 206 V CA -0.327 61.958 62.300 -0.026 0.000 0.893 206 V CB 1.883 33.684 31.823 -0.037 0.000 0.982 206 V HN 0.964 nan 8.190 nan 0.000 0.452 207 T N 4.357 118.921 114.554 0.016 0.000 2.795 207 T HA 0.614 4.979 4.350 0.025 0.000 0.282 207 T C 0.112 174.841 174.700 0.048 0.000 0.980 207 T CA -0.244 61.891 62.100 0.057 0.000 1.012 207 T CB 1.439 70.381 68.868 0.124 0.000 0.936 207 T HN 0.873 nan 8.240 nan 0.000 0.457 208 A N 3.780 126.625 122.820 0.042 0.000 2.269 208 A HA 0.628 4.964 4.320 0.025 0.000 0.302 208 A C -0.415 177.261 177.584 0.153 0.000 1.266 208 A CA -0.698 51.353 52.037 0.024 0.000 0.894 208 A CB -0.196 18.799 19.000 -0.008 0.000 1.147 208 A HN 0.810 nan 8.150 nan 0.000 0.537 209 Y N 0.988 121.354 120.300 0.110 0.000 2.519 209 Y HA 0.588 5.152 4.550 0.024 0.000 0.324 209 Y C 0.558 176.590 175.900 0.221 0.000 1.214 209 Y CA -1.547 56.652 58.100 0.164 0.000 1.260 209 Y CB 0.378 38.942 38.460 0.174 0.000 1.311 209 Y HN 0.773 nan 8.280 nan 0.000 0.505 210 S N 1.356 117.411 115.700 0.592 0.000 3.559 210 S HA -0.127 4.358 4.470 0.025 0.000 0.369 210 S C -1.792 173.037 174.600 0.382 0.000 0.987 210 S CA 0.683 59.172 58.200 0.482 0.000 1.187 210 S CB -1.310 62.257 63.200 0.612 0.000 0.914 210 S HN 0.848 nan 8.310 nan 0.000 0.480 211 P HA 0.011 nan 4.420 nan 0.000 0.226 211 P C 0.897 178.311 177.300 0.191 0.000 1.153 211 P CA 0.733 63.983 63.100 0.251 0.000 0.777 211 P CB 0.002 31.812 31.700 0.183 0.000 0.794 212 L N -1.657 119.650 121.223 0.141 0.000 2.628 212 L HA 0.386 4.741 4.340 0.025 0.000 0.229 212 L C 1.390 178.283 176.870 0.039 0.000 1.137 212 L CA 0.438 55.320 54.840 0.070 0.000 0.909 212 L CB -0.763 41.331 42.059 0.058 0.000 1.137 212 L HN 0.046 nan 8.230 nan 0.000 0.470 213 G N -0.112 108.722 108.800 0.057 0.000 2.136 213 G HA2 -0.339 3.636 3.960 0.025 0.000 0.242 213 G HA3 -0.339 3.636 3.960 0.025 0.000 0.242 213 G C 0.521 175.542 174.900 0.202 0.000 0.989 213 G CA 0.347 45.507 45.100 0.100 0.000 0.682 213 G HN 0.320 nan 8.290 nan 0.000 0.522 214 S N -0.402 115.385 115.700 0.144 0.000 3.524 214 S HA -0.147 4.339 4.470 0.025 0.000 0.377 214 S C 0.112 174.708 174.600 -0.006 0.000 0.949 214 S CA 1.100 59.336 58.200 0.061 0.000 1.264 214 S CB -0.316 62.969 63.200 0.142 0.000 0.918 214 S HN 0.634 nan 8.310 nan 0.000 0.517 215 P HA -0.091 nan 4.420 nan 0.000 0.221 215 P C 0.869 178.103 177.300 -0.110 0.000 1.145 215 P CA 1.529 64.611 63.100 -0.030 0.000 0.795 215 P CB -0.159 31.523 31.700 -0.030 0.000 0.775 216 D N -0.305 119.981 120.400 -0.190 0.000 2.328 216 D HA -0.051 4.604 4.640 0.025 0.000 0.221 216 D C 0.635 176.680 176.300 -0.426 0.000 1.072 216 D CA -0.278 53.560 54.000 -0.270 0.000 0.850 216 D CB -0.675 39.964 40.800 -0.269 0.000 0.922 216 D HN 0.246 nan 8.370 nan 0.000 0.516 217 R N 0.938 121.146 120.500 -0.486 0.000 2.585 217 R HA 0.109 4.464 4.340 0.025 0.000 0.275 217 R C -1.687 174.209 176.300 -0.673 0.000 1.018 217 R CA -0.775 54.852 56.100 -0.788 0.000 1.072 217 R CB -0.221 29.567 30.300 -0.854 0.000 0.953 217 R HN -0.129 nan 8.270 nan 0.000 0.419 218 P HA -0.088 nan 4.420 nan 0.000 0.229 218 P C 0.173 177.438 177.300 -0.059 0.000 1.160 218 P CA 0.869 63.817 63.100 -0.254 0.000 0.777 218 P CB -0.089 31.571 31.700 -0.067 0.000 0.814 219 W N -0.793 120.568 121.300 0.102 0.000 3.325 219 W HA 0.678 5.354 4.660 0.027 0.000 0.370 219 W C 0.061 176.650 176.519 0.117 0.000 1.169 219 W CA -1.090 56.316 57.345 0.102 0.000 1.874 219 W CB -1.257 28.271 29.460 0.113 0.000 1.076 219 W HN -0.142 nan 8.180 nan 0.000 0.684 220 A N 2.132 124.999 122.820 0.078 0.000 2.498 220 A HA 0.408 4.743 4.320 0.025 0.000 0.239 220 A C 0.215 177.895 177.584 0.159 0.000 1.068 220 A CA 0.108 52.231 52.037 0.142 0.000 0.766 220 A CB 0.229 19.250 19.000 0.034 0.000 1.003 220 A HN 0.422 nan 8.150 nan 0.000 0.497 221 K N 2.545 123.052 120.400 0.179 0.000 2.350 221 K HA 0.470 4.805 4.320 0.025 0.000 0.241 221 K C -1.956 174.693 176.600 0.083 0.000 0.994 221 K CA -1.777 54.588 56.287 0.129 0.000 0.839 221 K CB 1.722 34.314 32.500 0.155 0.000 1.244 221 K HN 0.398 nan 8.250 nan 0.000 0.443 222 P HA -0.149 nan 4.420 nan 0.000 0.217 222 P C 0.142 177.442 177.300 0.000 0.000 1.151 222 P CA 1.424 64.535 63.100 0.018 0.000 0.828 222 P CB 0.291 31.999 31.700 0.014 0.000 0.788 223 E N 0.192 120.400 120.200 0.013 0.000 2.267 223 E HA -0.109 4.257 4.350 0.025 0.000 0.197 223 E C 0.469 177.036 176.600 -0.055 0.000 0.998 223 E CA 0.666 57.060 56.400 -0.011 0.000 0.830 223 E CB -0.915 28.797 29.700 0.019 0.000 0.751 223 E HN 0.383 nan 8.360 nan 0.000 0.491 224 D N 1.905 122.283 120.400 -0.036 0.000 2.414 224 D HA 0.041 4.697 4.640 0.025 0.000 0.242 224 D C -1.886 174.217 176.300 -0.328 0.000 1.129 224 D CA -1.326 52.586 54.000 -0.146 0.000 0.885 224 D CB 0.168 41.001 40.800 0.055 0.000 1.198 224 D HN 0.017 nan 8.370 nan 0.000 0.437 225 P HA 0.052 nan 4.420 nan 0.000 0.271 225 P C -0.640 176.453 177.300 -0.346 0.000 1.244 225 P CA -0.382 62.388 63.100 -0.549 0.000 0.793 225 P CB 0.659 31.797 31.700 -0.938 0.000 0.984 226 S N 0.371 116.014 115.700 -0.095 0.000 2.775 226 S HA 0.244 4.729 4.470 0.025 0.000 0.277 226 S C 1.008 175.617 174.600 0.015 0.000 1.156 226 S CA -0.742 57.433 58.200 -0.043 0.000 1.081 226 S CB -0.185 62.981 63.200 -0.057 0.000 1.054 226 S HN 0.290 nan 8.310 nan 0.000 0.482 227 L N 4.104 125.294 121.223 -0.054 0.000 2.012 227 L HA -0.115 4.240 4.340 0.025 0.000 0.210 227 L C 2.252 179.057 176.870 -0.108 0.000 1.073 227 L CA 1.570 56.282 54.840 -0.213 0.000 0.748 227 L CB -0.388 41.481 42.059 -0.316 0.000 0.891 227 L HN 0.674 nan 8.230 nan 0.000 0.431 228 L N -0.658 120.525 121.223 -0.067 0.000 2.265 228 L HA -0.202 4.153 4.340 0.025 0.000 0.215 228 L C 1.808 178.655 176.870 -0.039 0.000 1.117 228 L CA 1.162 55.977 54.840 -0.043 0.000 0.782 228 L CB -0.263 41.779 42.059 -0.028 0.000 0.914 228 L HN 0.353 nan 8.230 nan 0.000 0.441 229 E N -1.414 118.763 120.200 -0.039 0.000 2.498 229 E HA -0.009 4.356 4.350 0.025 0.000 0.203 229 E C 0.064 176.638 176.600 -0.043 0.000 1.013 229 E CA -0.300 56.077 56.400 -0.038 0.000 0.927 229 E CB 0.350 30.028 29.700 -0.037 0.000 1.012 229 E HN 0.197 nan 8.360 nan 0.000 0.482 230 D N 1.824 122.197 120.400 -0.045 0.000 2.382 230 D HA -0.006 4.649 4.640 0.025 0.000 0.259 230 D C -1.663 174.592 176.300 -0.075 0.000 1.224 230 D CA -1.907 52.056 54.000 -0.062 0.000 0.894 230 D CB 1.297 42.060 40.800 -0.062 0.000 1.127 230 D HN -0.075 nan 8.370 nan 0.000 0.487 231 P HA -0.066 nan 4.420 nan 0.000 0.220 231 P C 1.116 178.385 177.300 -0.052 0.000 1.148 231 P CA 0.891 63.957 63.100 -0.056 0.000 0.803 231 P CB 0.306 31.974 31.700 -0.054 0.000 0.782 232 R N -0.595 119.848 120.500 -0.096 0.000 2.092 232 R HA 0.011 4.366 4.340 0.025 0.000 0.231 232 R C 2.317 178.628 176.300 0.019 0.000 1.119 232 R CA 1.122 57.183 56.100 -0.064 0.000 0.970 232 R CB -0.769 29.396 30.300 -0.226 0.000 0.864 232 R HN 0.244 nan 8.270 nan 0.000 0.440 233 I N 0.836 121.394 120.570 -0.021 0.000 2.406 233 I HA -0.192 3.993 4.170 0.025 0.000 0.249 233 I C 1.886 178.012 176.117 0.016 0.000 1.122 233 I CA 1.146 62.465 61.300 0.032 0.000 1.431 233 I CB -0.208 37.783 38.000 -0.015 0.000 1.087 233 I HN 0.075 nan 8.210 nan 0.000 0.424 234 K N 1.334 121.729 120.400 -0.008 0.000 2.103 234 K HA -0.174 4.162 4.320 0.025 0.000 0.207 234 K C 2.260 178.863 176.600 0.006 0.000 1.048 234 K CA 1.632 57.915 56.287 -0.007 0.000 0.930 234 K CB -0.305 32.183 32.500 -0.019 0.000 0.716 234 K HN 0.325 nan 8.250 nan 0.000 0.444 235 A N 1.254 124.081 122.820 0.012 0.000 1.930 235 A HA -0.119 4.216 4.320 0.025 0.000 0.217 235 A C 2.105 179.713 177.584 0.040 0.000 1.175 235 A CA 1.177 53.225 52.037 0.019 0.000 0.627 235 A CB -0.514 18.498 19.000 0.020 0.000 0.815 235 A HN 0.176 nan 8.150 nan 0.000 0.443 236 I N -0.216 120.397 120.570 0.071 0.000 2.226 236 I HA -0.276 3.909 4.170 0.025 0.000 0.245 236 I C 2.963 179.181 176.117 0.169 0.000 1.100 236 I CA 0.993 62.371 61.300 0.130 0.000 1.374 236 I CB -0.333 37.749 38.000 0.137 0.000 1.057 236 I HN 0.355 nan 8.210 nan 0.000 0.413 237 A N 0.845 123.719 122.820 0.089 0.000 1.883 237 A HA -0.201 4.134 4.320 0.025 0.000 0.217 237 A C 2.565 180.162 177.584 0.023 0.000 1.186 237 A CA 1.981 54.045 52.037 0.045 0.000 0.624 237 A CB -0.903 18.096 19.000 -0.002 0.000 0.822 237 A HN 0.432 nan 8.150 nan 0.000 0.444 238 A N -0.166 122.660 122.820 0.009 0.000 1.908 238 A HA -0.208 4.127 4.320 0.025 0.000 0.218 238 A C 2.142 179.710 177.584 -0.026 0.000 1.181 238 A CA 2.124 54.153 52.037 -0.013 0.000 0.627 238 A CB -0.518 18.473 19.000 -0.014 0.000 0.818 238 A HN 0.581 nan 8.150 nan 0.000 0.445 239 K N -1.264 119.118 120.400 -0.030 0.000 2.103 239 K HA -0.207 4.128 4.320 0.025 0.000 0.207 239 K C 1.431 177.920 176.600 -0.185 0.000 1.048 239 K CA 1.634 57.853 56.287 -0.113 0.000 0.930 239 K CB -0.248 32.159 32.500 -0.155 0.000 0.716 239 K HN 0.670 nan 8.250 nan 0.000 0.444 240 H N 0.142 119.187 119.070 -0.043 0.000 2.539 240 H HA 0.110 4.681 4.556 0.026 0.000 0.269 240 H C -0.248 174.990 175.328 -0.151 0.000 0.980 240 H CA 0.624 56.627 56.048 -0.075 0.000 1.152 240 H CB 0.065 29.779 29.762 -0.081 0.000 1.407 240 H HN 0.375 nan 8.280 nan 0.000 0.564 241 N N 1.059 119.737 118.700 -0.037 0.000 2.754 241 N HA -0.152 4.603 4.740 0.025 0.000 0.248 241 N C -0.593 174.837 175.510 -0.134 0.000 1.093 241 N CA 0.442 53.451 53.050 -0.069 0.000 0.699 241 N CB -0.258 38.197 38.487 -0.053 0.000 1.016 241 N HN 0.185 nan 8.380 nan 0.000 0.552 242 K N -0.094 120.202 120.400 -0.175 0.000 2.395 242 K HA 0.526 4.861 4.320 0.025 0.000 0.245 242 K C 0.589 177.103 176.600 -0.143 0.000 1.017 242 K CA -0.449 55.681 56.287 -0.262 0.000 0.852 242 K CB 1.175 33.309 32.500 -0.610 0.000 1.311 242 K HN 0.164 nan 8.250 nan 0.000 0.452 243 T N -2.234 112.252 114.554 -0.113 0.000 2.816 243 T HA 0.130 4.495 4.350 0.025 0.000 0.282 243 T C 1.252 175.929 174.700 -0.039 0.000 0.993 243 T CA -0.172 61.895 62.100 -0.055 0.000 0.994 243 T CB 0.613 69.464 68.868 -0.028 0.000 1.025 243 T HN 0.423 nan 8.240 nan 0.000 0.529 244 T N 1.221 115.763 114.554 -0.019 0.000 2.746 244 T HA -0.040 4.325 4.350 0.025 0.000 0.267 244 T C 2.387 177.092 174.700 0.008 0.000 1.039 244 T CA 1.414 63.509 62.100 -0.008 0.000 1.142 244 T CB -0.864 67.996 68.868 -0.015 0.000 0.866 244 T HN 0.796 nan 8.240 nan 0.000 0.444 245 A N 1.340 124.168 122.820 0.012 0.000 1.902 245 A HA -0.190 4.145 4.320 0.025 0.000 0.217 245 A C 2.278 179.895 177.584 0.054 0.000 1.181 245 A CA 1.623 53.680 52.037 0.033 0.000 0.623 245 A CB -0.672 18.349 19.000 0.035 0.000 0.818 245 A HN 0.546 nan 8.150 nan 0.000 0.443 246 Q N -0.618 119.211 119.800 0.048 0.000 2.084 246 Q HA -0.127 4.228 4.340 0.025 0.000 0.202 246 Q C 2.140 178.253 176.000 0.188 0.000 0.978 246 Q CA 1.715 57.570 55.803 0.087 0.000 0.844 246 Q CB -0.334 28.400 28.738 -0.005 0.000 0.898 246 Q HN 0.511 nan 8.270 nan 0.000 0.426 247 V N 0.922 120.917 119.914 0.134 0.000 2.358 247 V HA -0.235 3.901 4.120 0.025 0.000 0.246 247 V C 2.109 178.285 176.094 0.135 0.000 1.047 247 V CA 1.424 63.828 62.300 0.173 0.000 1.035 247 V CB -0.417 31.457 31.823 0.086 0.000 0.658 247 V HN 0.359 nan 8.190 nan 0.000 0.452 248 L N -0.823 120.459 121.223 0.098 0.000 2.201 248 L HA -0.128 4.227 4.340 0.025 0.000 0.212 248 L C 2.202 179.167 176.870 0.159 0.000 1.105 248 L CA 1.396 56.312 54.840 0.126 0.000 0.775 248 L CB -0.361 41.745 42.059 0.078 0.000 0.913 248 L HN 0.308 nan 8.230 nan 0.000 0.440 249 I N -0.931 119.701 120.570 0.103 0.000 2.400 249 I HA -0.168 4.017 4.170 0.025 0.000 0.248 249 I C 2.673 178.775 176.117 -0.026 0.000 1.109 249 I CA 0.466 61.793 61.300 0.044 0.000 1.425 249 I CB -0.090 37.922 38.000 0.020 0.000 1.094 249 I HN 0.117 nan 8.210 nan 0.000 0.425 250 R N 1.110 121.593 120.500 -0.030 0.000 2.115 250 R HA -0.195 4.161 4.340 0.025 0.000 0.230 250 R C 2.159 178.407 176.300 -0.087 0.000 1.111 250 R CA 1.403 57.394 56.100 -0.182 0.000 0.976 250 R CB -0.773 29.321 30.300 -0.343 0.000 0.870 250 R HN 0.246 nan 8.270 nan 0.000 0.445 251 F N 2.439 122.319 119.950 -0.116 0.000 2.043 251 F HA -0.105 4.437 4.527 0.026 0.000 0.297 251 F C -1.007 174.739 175.800 -0.089 0.000 1.121 251 F CA 1.407 59.352 58.000 -0.091 0.000 1.199 251 F CB -1.162 37.814 39.000 -0.040 0.000 0.968 251 F HN 0.095 nan 8.300 nan 0.000 0.478 252 P HA -0.184 nan 4.420 nan 0.000 0.218 252 P C 2.023 179.174 177.300 -0.249 0.000 1.149 252 P CA 1.922 64.801 63.100 -0.370 0.000 0.817 252 P CB -0.383 31.199 31.700 -0.196 0.000 0.785 253 M N -0.451 119.031 119.600 -0.198 0.000 2.106 253 M HA -0.201 4.294 4.480 0.025 0.000 0.259 253 M C 2.201 178.390 176.300 -0.184 0.000 1.068 253 M CA 1.914 57.099 55.300 -0.192 0.000 1.100 253 M CB -0.904 31.541 32.600 -0.257 0.000 1.351 253 M HN -0.011 nan 8.290 nan 0.000 0.404 254 Q N -0.412 119.270 119.800 -0.197 0.000 2.482 254 Q HA -0.017 4.338 4.340 0.025 0.000 0.209 254 Q C 1.077 176.982 176.000 -0.159 0.000 0.961 254 Q CA 0.439 56.144 55.803 -0.163 0.000 0.945 254 Q CB 0.143 28.796 28.738 -0.142 0.000 1.012 254 Q HN 0.495 nan 8.270 nan 0.000 0.515 255 R N 0.492 120.868 120.500 -0.208 0.000 2.427 255 R HA 0.118 4.473 4.340 0.025 0.000 0.262 255 R C -0.177 176.034 176.300 -0.149 0.000 0.943 255 R CA -0.133 55.848 56.100 -0.198 0.000 1.081 255 R CB 0.357 30.481 30.300 -0.294 0.000 1.166 255 R HN 0.150 nan 8.270 nan 0.000 0.534 256 N N 0.814 119.436 118.700 -0.130 0.000 2.747 256 N HA -0.167 4.588 4.740 0.025 0.000 0.249 256 N C -0.796 174.656 175.510 -0.097 0.000 1.107 256 N CA 0.950 53.939 53.050 -0.101 0.000 0.707 256 N CB -1.308 37.130 38.487 -0.082 0.000 1.054 256 N HN 0.260 nan 8.380 nan 0.000 0.555 257 L N -0.228 120.927 121.223 -0.113 0.000 2.352 257 L HA 0.586 4.941 4.340 0.025 0.000 0.269 257 L C 0.950 177.782 176.870 -0.063 0.000 1.034 257 L CA -1.072 53.713 54.840 -0.091 0.000 0.806 257 L CB 1.311 43.300 42.059 -0.116 0.000 1.244 257 L HN -0.265 nan 8.230 nan 0.000 0.447 258 V N 1.905 121.805 119.914 -0.024 0.000 2.686 258 V HA 0.403 4.538 4.120 0.025 0.000 0.295 258 V C -0.028 176.094 176.094 0.046 0.000 1.057 258 V CA -0.407 61.910 62.300 0.028 0.000 1.012 258 V CB 1.964 33.830 31.823 0.071 0.000 1.006 258 V HN 0.485 nan 8.190 nan 0.000 0.477 259 V N 6.153 126.102 119.914 0.058 0.000 2.841 259 V HA 0.639 4.775 4.120 0.025 0.000 0.310 259 V C -0.570 175.570 176.094 0.077 0.000 1.090 259 V CA -0.596 61.742 62.300 0.062 0.000 0.930 259 V CB 2.101 33.937 31.823 0.022 0.000 1.014 259 V HN 0.807 nan 8.190 nan 0.000 0.425 260 I N 3.957 124.591 120.570 0.106 0.000 2.956 260 I HA 0.546 4.731 4.170 0.025 0.000 0.311 260 I C -2.610 173.589 176.117 0.137 0.000 1.436 260 I CA -1.754 59.600 61.300 0.090 0.000 0.872 260 I CB 1.297 39.342 38.000 0.075 0.000 2.099 260 I HN 0.372 nan 8.210 nan 0.000 0.624 261 P HA 0.025 nan 4.420 nan 0.000 0.268 261 P C -0.633 176.736 177.300 0.116 0.000 1.205 261 P CA 0.075 63.260 63.100 0.142 0.000 0.771 261 P CB 1.248 33.036 31.700 0.147 0.000 0.858 262 K N 2.032 122.479 120.400 0.079 0.000 2.130 262 K HA 0.479 4.814 4.320 0.025 0.000 0.268 262 K C -0.857 175.742 176.600 -0.002 0.000 0.983 262 K CA -0.375 55.927 56.287 0.025 0.000 0.893 262 K CB 0.998 33.495 32.500 -0.006 0.000 1.066 262 K HN 0.490 nan 8.250 nan 0.000 0.450 263 S N 1.939 117.621 115.700 -0.029 0.000 2.547 263 S HA 0.335 4.820 4.470 0.025 0.000 0.270 263 S C -0.268 174.295 174.600 -0.063 0.000 1.150 263 S CA -0.502 57.674 58.200 -0.040 0.000 0.850 263 S CB 1.187 64.381 63.200 -0.009 0.000 1.118 263 S HN 0.421 nan 8.310 nan 0.000 0.461 264 V N 0.630 120.508 119.914 -0.060 0.000 3.427 264 V HA 0.448 4.583 4.120 0.025 0.000 0.305 264 V C 0.303 176.371 176.094 -0.044 0.000 1.412 264 V CA -0.008 62.258 62.300 -0.058 0.000 1.086 264 V CB 0.019 31.807 31.823 -0.057 0.000 0.964 264 V HN 0.698 nan 8.190 nan 0.000 0.439 265 T N 3.721 118.254 114.554 -0.034 0.000 2.727 265 T HA 0.351 4.716 4.350 0.025 0.000 0.298 265 T C -1.684 173.010 174.700 -0.011 0.000 0.942 265 T CA -0.670 61.417 62.100 -0.020 0.000 0.997 265 T CB 1.520 70.380 68.868 -0.014 0.000 0.917 265 T HN 0.216 nan 8.240 nan 0.000 0.487 266 P HA -0.143 nan 4.420 nan 0.000 0.216 266 P C 1.163 178.476 177.300 0.022 0.000 1.150 266 P CA 1.091 64.190 63.100 -0.001 0.000 0.843 266 P CB 0.255 31.953 31.700 -0.003 0.000 0.787 267 E N -0.688 119.525 120.200 0.022 0.000 2.106 267 E HA -0.121 4.245 4.350 0.025 0.000 0.192 267 E C 2.023 178.655 176.600 0.052 0.000 0.984 267 E CA 1.031 57.452 56.400 0.035 0.000 0.806 267 E CB -0.578 29.136 29.700 0.023 0.000 0.750 267 E HN 0.267 nan 8.360 nan 0.000 0.458 268 R N 0.199 120.726 120.500 0.044 0.000 2.119 268 R HA 0.103 4.458 4.340 0.025 0.000 0.222 268 R C 2.301 178.664 176.300 0.106 0.000 1.088 268 R CA 0.766 56.903 56.100 0.062 0.000 0.984 268 R CB -0.298 30.026 30.300 0.040 0.000 0.884 268 R HN 0.171 nan 8.270 nan 0.000 0.447 269 I N 0.960 121.581 120.570 0.085 0.000 2.163 269 I HA -0.313 3.872 4.170 0.025 0.000 0.243 269 I C 2.606 178.901 176.117 0.297 0.000 1.085 269 I CA 1.525 62.903 61.300 0.130 0.000 1.347 269 I CB -0.423 37.564 38.000 -0.022 0.000 1.044 269 I HN 0.198 nan 8.210 nan 0.000 0.408 270 A N 0.195 123.136 122.820 0.202 0.000 1.898 270 A HA -0.259 4.076 4.320 0.025 0.000 0.216 270 A C 2.342 180.067 177.584 0.236 0.000 1.181 270 A CA 1.845 54.019 52.037 0.228 0.000 0.620 270 A CB -0.685 18.398 19.000 0.138 0.000 0.819 270 A HN 0.519 nan 8.150 nan 0.000 0.442 271 E N 0.081 120.381 120.200 0.167 0.000 2.085 271 E HA -0.260 4.105 4.350 0.025 0.000 0.194 271 E C 1.463 178.156 176.600 0.155 0.000 0.994 271 E CA 1.534 58.014 56.400 0.132 0.000 0.801 271 E CB -0.203 29.549 29.700 0.085 0.000 0.743 271 E HN 0.540 nan 8.360 nan 0.000 0.453 272 N N -0.222 118.599 118.700 0.201 0.000 2.381 272 N HA -0.132 4.623 4.740 0.025 0.000 0.182 272 N C 1.212 176.838 175.510 0.193 0.000 1.025 272 N CA 0.680 53.850 53.050 0.199 0.000 0.888 272 N CB -0.305 38.337 38.487 0.258 0.000 0.965 272 N HN 0.225 nan 8.380 nan 0.000 0.438 273 F N 1.160 121.156 119.950 0.077 0.000 2.743 273 F HA 0.165 4.706 4.527 0.025 0.000 0.297 273 F C 0.466 176.329 175.800 0.105 0.000 1.131 273 F CA 0.283 58.267 58.000 -0.027 0.000 1.426 273 F CB 0.309 39.225 39.000 -0.140 0.000 1.116 273 F HN -0.213 nan 8.300 nan 0.000 0.583 274 K N 1.075 121.565 120.400 0.150 0.000 2.518 274 K HA 0.206 4.541 4.320 0.025 0.000 0.244 274 K C 0.277 176.933 176.600 0.094 0.000 1.232 274 K CA 0.028 56.394 56.287 0.132 0.000 1.189 274 K CB 0.265 32.850 32.500 0.141 0.000 1.737 274 K HN 0.164 nan 8.250 nan 0.000 0.333 275 V N -2.668 117.220 119.914 -0.043 0.000 3.276 275 V HA 0.245 4.380 4.120 0.025 0.000 0.319 275 V C 0.263 176.120 176.094 -0.395 0.000 1.476 275 V CA -0.264 61.974 62.300 -0.104 0.000 1.097 275 V CB -0.610 31.034 31.823 -0.298 0.000 0.988 275 V HN 0.299 nan 8.190 nan 0.000 0.473 276 F N 2.219 122.104 119.950 -0.108 0.000 2.639 276 F HA 0.393 4.935 4.527 0.025 0.000 0.302 276 F C 1.189 176.950 175.800 -0.064 0.000 1.097 276 F CA -0.016 57.894 58.000 -0.150 0.000 1.294 276 F CB 0.649 39.532 39.000 -0.196 0.000 1.027 276 F HN 0.390 nan 8.300 nan 0.000 0.550 277 D N -0.277 120.223 120.400 0.167 0.000 2.571 277 D HA 0.128 4.783 4.640 0.025 0.000 0.239 277 D C -0.156 176.281 176.300 0.229 0.000 1.267 277 D CA -0.136 53.963 54.000 0.165 0.000 0.823 277 D CB -0.567 40.329 40.800 0.160 0.000 1.056 277 D HN 0.165 nan 8.370 nan 0.000 0.494 278 F N -1.057 118.880 119.950 -0.020 0.000 2.645 278 F HA 0.737 5.280 4.527 0.025 0.000 0.310 278 F C -1.487 174.273 175.800 -0.067 0.000 1.102 278 F CA -1.059 56.926 58.000 -0.024 0.000 0.952 278 F CB 1.457 40.442 39.000 -0.024 0.000 1.326 278 F HN -0.267 nan 8.300 nan 0.000 0.456 279 E N 2.890 123.017 120.200 -0.122 0.000 2.234 279 E HA 0.464 4.829 4.350 0.025 0.000 0.266 279 E C -1.330 175.172 176.600 -0.163 0.000 0.877 279 E CA -0.914 55.337 56.400 -0.249 0.000 0.758 279 E CB 2.741 32.391 29.700 -0.083 0.000 1.170 279 E HN 0.652 nan 8.360 nan 0.000 0.415 280 L N 2.453 123.515 121.223 -0.267 0.000 2.380 280 L HA 0.148 4.503 4.340 0.025 0.000 0.273 280 L C 0.890 177.765 176.870 0.009 0.000 1.138 280 L CA -0.251 54.515 54.840 -0.124 0.000 0.832 280 L CB 0.564 42.566 42.059 -0.096 0.000 1.124 280 L HN 0.552 nan 8.230 nan 0.000 0.454 281 S N 0.889 116.652 115.700 0.106 0.000 2.600 281 S HA 0.012 4.497 4.470 0.025 0.000 0.265 281 S C 1.244 175.870 174.600 0.043 0.000 1.325 281 S CA -0.095 58.151 58.200 0.076 0.000 1.002 281 S CB 1.470 64.727 63.200 0.096 0.000 0.921 281 S HN 0.685 nan 8.310 nan 0.000 0.554 282 S N 0.267 115.983 115.700 0.026 0.000 2.370 282 S HA -0.250 4.235 4.470 0.025 0.000 0.226 282 S C 1.950 176.560 174.600 0.017 0.000 1.033 282 S CA 1.887 60.097 58.200 0.016 0.000 1.011 282 S CB -0.775 62.429 63.200 0.007 0.000 0.852 282 S HN 0.829 nan 8.310 nan 0.000 0.457 283 Q N 0.174 119.986 119.800 0.020 0.000 2.050 283 Q HA -0.162 4.193 4.340 0.025 0.000 0.202 283 Q C 1.569 177.573 176.000 0.007 0.000 0.980 283 Q CA 1.957 57.767 55.803 0.012 0.000 0.840 283 Q CB -0.256 28.493 28.738 0.018 0.000 0.898 283 Q HN 0.547 nan 8.270 nan 0.000 0.424 284 D N -0.045 120.378 120.400 0.037 0.000 2.116 284 D HA -0.201 4.454 4.640 0.025 0.000 0.193 284 D C 1.920 178.211 176.300 -0.016 0.000 0.998 284 D CA 1.232 55.251 54.000 0.032 0.000 0.836 284 D CB -0.128 40.734 40.800 0.102 0.000 0.951 284 D HN 0.333 nan 8.370 nan 0.000 0.449 285 M N 0.418 120.036 119.600 0.031 0.000 2.086 285 M HA -0.098 4.397 4.480 0.025 0.000 0.261 285 M C 2.271 178.602 176.300 0.051 0.000 1.067 285 M CA 1.209 56.568 55.300 0.099 0.000 1.116 285 M CB -1.337 31.326 32.600 0.105 0.000 1.348 285 M HN -0.047 nan 8.290 nan 0.000 0.407 286 T N 0.449 115.003 114.554 -0.001 0.000 2.821 286 T HA -0.093 4.272 4.350 0.025 0.000 0.267 286 T C 1.815 176.441 174.700 -0.123 0.000 1.046 286 T CA 1.772 63.852 62.100 -0.032 0.000 1.139 286 T CB -0.256 68.598 68.868 -0.022 0.000 0.871 286 T HN 0.410 nan 8.240 nan 0.000 0.454 287 T N 2.411 116.865 114.554 -0.166 0.000 2.708 287 T HA 0.021 4.386 4.350 0.025 0.000 0.266 287 T C 1.943 176.205 174.700 -0.731 0.000 1.037 287 T CA 0.933 62.840 62.100 -0.322 0.000 1.146 287 T CB -0.421 68.338 68.868 -0.182 0.000 0.865 287 T HN 0.256 nan 8.240 nan 0.000 0.435 288 L N 0.319 121.187 121.223 -0.591 0.000 2.093 288 L HA 0.018 4.373 4.340 0.025 0.000 0.208 288 L C 2.387 178.917 176.870 -0.567 0.000 1.085 288 L CA 0.886 55.237 54.840 -0.815 0.000 0.755 288 L CB -0.519 40.939 42.059 -1.001 0.000 0.904 288 L HN 0.239 nan 8.230 nan 0.000 0.435 289 L N -0.475 120.622 121.223 -0.211 0.000 2.191 289 L HA -0.173 4.182 4.340 0.025 0.000 0.212 289 L C 2.707 179.550 176.870 -0.046 0.000 1.103 289 L CA 1.309 56.163 54.840 0.025 0.000 0.769 289 L CB -0.506 41.607 42.059 0.090 0.000 0.908 289 L HN 0.395 nan 8.230 nan 0.000 0.438 290 S N -1.371 114.207 115.700 -0.202 0.000 2.515 290 S HA -0.139 4.346 4.470 0.025 0.000 0.231 290 S C 1.542 176.194 174.600 0.086 0.000 0.987 290 S CA 0.380 58.528 58.200 -0.087 0.000 0.936 290 S CB -0.423 62.709 63.200 -0.114 0.000 0.766 290 S HN 0.378 nan 8.310 nan 0.000 0.528 291 Y N 2.139 122.493 120.300 0.091 0.000 2.529 291 Y HA 0.360 4.925 4.550 0.025 0.000 0.290 291 Y C 0.963 177.012 175.900 0.248 0.000 1.177 291 Y CA -1.633 56.567 58.100 0.167 0.000 1.305 291 Y CB -1.673 36.905 38.460 0.197 0.000 1.047 291 Y HN 0.345 nan 8.280 nan 0.000 0.522 292 N N 2.000 120.888 118.700 0.312 0.000 2.356 292 N HA -0.068 4.688 4.740 0.025 0.000 0.252 292 N C 0.517 176.168 175.510 0.235 0.000 1.241 292 N CA 0.417 53.637 53.050 0.282 0.000 0.861 292 N CB 0.427 39.019 38.487 0.175 0.000 1.075 292 N HN 0.318 nan 8.380 nan 0.000 0.461 293 R N 1.402 122.056 120.500 0.258 0.000 2.538 293 R HA 0.291 4.646 4.340 0.025 0.000 0.372 293 R C -0.425 175.998 176.300 0.205 0.000 0.950 293 R CA -0.611 55.591 56.100 0.170 0.000 1.168 293 R CB -0.226 30.112 30.300 0.063 0.000 1.542 293 R HN 0.456 nan 8.270 nan 0.000 0.536 294 N N 0.842 119.671 118.700 0.214 0.000 2.727 294 N HA -0.212 4.544 4.740 0.025 0.000 0.249 294 N C -1.238 174.408 175.510 0.227 0.000 1.048 294 N CA 1.177 54.328 53.050 0.168 0.000 0.714 294 N CB -0.999 37.556 38.487 0.114 0.000 0.959 294 N HN 0.456 nan 8.380 nan 0.000 0.544 295 W N 1.664 123.059 121.300 0.159 0.000 2.316 295 W HA 0.358 5.034 4.660 0.028 0.000 0.308 295 W C 0.090 176.762 176.519 0.255 0.000 1.106 295 W CA -0.655 56.806 57.345 0.192 0.000 1.262 295 W CB 0.593 30.176 29.460 0.205 0.000 1.233 295 W HN -0.044 nan 8.180 nan 0.000 0.447 296 R N 5.157 125.328 120.500 -0.548 0.000 2.338 296 R HA 0.273 4.628 4.340 0.025 0.000 0.317 296 R C 0.635 176.523 176.300 -0.687 0.000 0.968 296 R CA -0.613 55.179 56.100 -0.512 0.000 0.849 296 R CB 1.947 32.051 30.300 -0.327 0.000 1.128 296 R HN 0.500 nan 8.270 nan 0.000 0.448 297 V N 1.344 120.997 119.914 -0.435 0.000 2.358 297 V HA -0.169 3.967 4.120 0.025 0.000 0.246 297 V C 0.793 177.161 176.094 0.456 0.000 1.047 297 V CA 1.315 63.626 62.300 0.018 0.000 1.035 297 V CB 0.134 32.125 31.823 0.280 0.000 0.658 297 V HN 0.737 nan 8.190 nan 0.000 0.452 298 C N 1.340 120.875 119.300 0.392 0.000 2.258 298 C HA 0.808 5.283 4.460 0.025 0.000 0.321 298 C C 0.201 175.440 174.990 0.416 0.000 1.168 298 C CA -0.298 59.036 59.018 0.528 0.000 1.531 298 C CB -1.069 27.171 27.740 0.833 0.000 2.095 298 C HN 0.570 nan 8.230 nan 0.000 0.449 299 A N 5.427 128.343 122.820 0.161 0.000 2.582 299 A HA 0.727 5.063 4.320 0.025 0.000 0.297 299 A C -1.830 175.724 177.584 -0.050 0.000 1.059 299 A CA -0.379 51.793 52.037 0.225 0.000 0.705 299 A CB 0.765 19.931 19.000 0.277 0.000 1.279 299 A HN 0.689 nan 8.150 nan 0.000 0.404 300 L N 2.862 124.087 121.223 0.002 0.000 2.381 300 L HA 0.349 4.704 4.340 0.025 0.000 0.274 300 L C 0.842 177.660 176.870 -0.086 0.000 0.988 300 L CA -0.823 53.925 54.840 -0.152 0.000 0.824 300 L CB 1.909 43.846 42.059 -0.205 0.000 1.263 300 L HN 0.854 nan 8.230 nan 0.000 0.410 301 L N 2.381 123.526 121.223 -0.129 0.000 2.127 301 L HA -0.189 4.166 4.340 0.025 0.000 0.211 301 L C 2.509 179.299 176.870 -0.134 0.000 1.089 301 L CA 2.292 57.058 54.840 -0.123 0.000 0.757 301 L CB -0.275 41.725 42.059 -0.099 0.000 0.899 301 L HN 0.868 nan 8.230 nan 0.000 0.434 302 S N -3.082 112.539 115.700 -0.132 0.000 2.469 302 S HA -0.168 4.317 4.470 0.025 0.000 0.238 302 S C 1.747 176.283 174.600 -0.107 0.000 0.998 302 S CA 1.045 59.173 58.200 -0.120 0.000 0.957 302 S CB -1.125 61.993 63.200 -0.136 0.000 0.764 302 S HN 0.503 nan 8.310 nan 0.000 0.514 303 C N 2.155 121.398 119.300 -0.094 0.000 3.038 303 C HA 0.285 4.760 4.460 0.025 0.000 0.279 303 C C 2.646 177.544 174.990 -0.153 0.000 1.276 303 C CA 0.187 59.191 59.018 -0.023 0.000 1.697 303 C CB -1.113 26.688 27.740 0.102 0.000 2.032 303 C HN 0.826 nan 8.230 nan 0.000 0.636 304 T N -0.709 113.606 114.554 -0.397 0.000 3.072 304 T HA -0.100 4.266 4.350 0.025 0.000 0.266 304 T C 1.516 176.077 174.700 -0.230 0.000 1.127 304 T CA 1.610 63.261 62.100 -0.750 0.000 1.107 304 T CB -0.337 68.235 68.868 -0.494 0.000 0.910 304 T HN 0.583 nan 8.240 nan 0.000 0.513 305 S N -0.230 115.419 115.700 -0.084 0.000 2.540 305 S HA 0.114 4.599 4.470 0.025 0.000 0.218 305 S C 0.617 175.253 174.600 0.059 0.000 0.977 305 S CA -0.746 57.455 58.200 0.002 0.000 0.918 305 S CB -0.641 62.536 63.200 -0.038 0.000 0.806 305 S HN 0.619 nan 8.310 nan 0.000 0.496 306 H N 3.314 122.389 119.070 0.008 0.000 2.897 306 H HA 0.112 4.681 4.556 0.022 0.000 0.347 306 H C 1.449 176.823 175.328 0.078 0.000 1.068 306 H CA 1.160 57.236 56.048 0.046 0.000 1.426 306 H CB 1.134 30.944 29.762 0.080 0.000 1.410 306 H HN 0.517 nan 8.280 nan 0.000 0.597 307 K N 3.147 123.574 120.400 0.045 0.000 2.147 307 K HA -0.109 4.226 4.320 0.025 0.000 0.205 307 K C 0.278 176.979 176.600 0.167 0.000 1.049 307 K CA 1.725 58.066 56.287 0.090 0.000 0.936 307 K CB 0.251 32.739 32.500 -0.019 0.000 0.722 307 K HN 0.423 nan 8.250 nan 0.000 0.446 308 D N 0.286 120.836 120.400 0.251 0.000 2.328 308 D HA -0.055 4.600 4.640 0.025 0.000 0.226 308 D C -0.370 175.900 176.300 -0.049 0.000 1.066 308 D CA -0.063 53.978 54.000 0.069 0.000 0.861 308 D CB -0.360 40.458 40.800 0.031 0.000 0.912 308 D HN 0.232 nan 8.370 nan 0.000 0.521 309 Y N 3.424 123.673 120.300 -0.085 0.000 2.802 309 Y HA -0.013 4.550 4.550 0.022 0.000 0.333 309 Y C -1.302 174.359 175.900 -0.398 0.000 1.244 309 Y CA -1.241 56.691 58.100 -0.279 0.000 1.558 309 Y CB 0.937 39.230 38.460 -0.277 0.000 1.233 309 Y HN -0.069 nan 8.280 nan 0.000 0.547 310 P HA -0.038 nan 4.420 nan 0.000 0.245 310 P C -0.071 176.850 177.300 -0.632 0.000 1.206 310 P CA 0.932 63.524 63.100 -0.848 0.000 0.781 310 P CB 0.194 31.286 31.700 -1.012 0.000 0.994 311 F N -1.305 118.221 119.950 -0.706 0.000 2.708 311 F HA 0.243 4.789 4.527 0.031 0.000 0.300 311 F C 1.946 177.761 175.800 0.026 0.000 1.118 311 F CA -0.743 57.085 58.000 -0.286 0.000 1.307 311 F CB -0.769 38.070 39.000 -0.269 0.000 0.986 311 F HN -0.038 nan 8.300 nan 0.000 0.522 312 H N -0.345 118.923 119.070 0.330 0.000 2.355 312 H HA 0.011 4.581 4.556 0.024 0.000 0.303 312 H C 0.997 176.426 175.328 0.169 0.000 1.061 312 H CA 0.613 56.820 56.048 0.264 0.000 1.368 312 H CB -0.138 29.749 29.762 0.209 0.000 1.412 312 H HN 0.164 nan 8.280 nan 0.000 0.523 313 E N 1.627 121.969 120.200 0.237 0.000 2.458 313 E HA -0.099 4.267 4.350 0.025 0.000 0.264 313 E C 1.529 178.231 176.600 0.170 0.000 1.097 313 E CA 0.111 56.596 56.400 0.142 0.000 0.973 313 E CB 0.660 30.382 29.700 0.038 0.000 0.963 313 E HN 0.223 nan 8.360 nan 0.000 0.451 314 E N 1.569 121.870 120.200 0.168 0.000 2.058 314 E HA -0.130 4.235 4.350 0.025 0.000 0.194 314 E C 0.302 177.103 176.600 0.335 0.000 0.997 314 E CA 1.391 57.934 56.400 0.239 0.000 0.801 314 E CB 0.023 29.887 29.700 0.275 0.000 0.746 314 E HN 0.421 nan 8.360 nan 0.000 0.450 315 F N 0.000 120.008 119.950 0.097 0.000 2.286 315 F HA 0.000 4.544 4.527 0.029 0.000 0.279 315 F CA 0.000 58.055 58.000 0.092 0.000 1.383 315 F CB 0.000 39.006 39.000 0.010 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574