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 2acr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRLLLNNGA 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 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 2 S N -0.150 115.540 115.700 -0.016 0.000 2.556 2 S HA 0.428 4.898 4.470 -0.000 0.000 0.216 2 S C 0.556 175.154 174.600 -0.004 0.000 0.970 2 S CA 0.220 58.414 58.200 -0.010 0.000 0.912 2 S CB -0.108 62.964 63.200 -0.213 0.000 0.790 2 S HN 0.565 nan 8.310 nan 0.000 0.504 3 R N 0.147 120.631 120.500 -0.026 0.000 2.651 3 R HA 0.587 4.927 4.340 -0.000 0.000 0.278 3 R C -1.653 174.614 176.300 -0.056 0.000 1.010 3 R CA -0.586 55.483 56.100 -0.051 0.000 0.896 3 R CB 1.721 31.988 30.300 -0.055 0.000 1.211 3 R HN 0.179 nan 8.270 nan 0.000 0.456 4 L N 2.699 123.872 121.223 -0.082 0.000 2.325 4 L HA 0.480 4.820 4.340 -0.000 0.000 0.278 4 L C -0.097 176.731 176.870 -0.071 0.000 1.023 4 L CA -0.958 53.839 54.840 -0.071 0.000 0.811 4 L CB 1.605 43.619 42.059 -0.074 0.000 1.249 4 L HN 0.373 nan 8.230 nan 0.000 0.431 5 L N 3.976 125.172 121.223 -0.044 0.000 2.360 5 L HA 0.335 4.675 4.340 -0.000 0.000 0.276 5 L C -0.271 176.587 176.870 -0.020 0.000 1.121 5 L CA -0.166 54.658 54.840 -0.027 0.000 0.845 5 L CB 0.854 42.903 42.059 -0.017 0.000 1.143 5 L HN 0.521 nan 8.230 nan 0.000 0.452 6 L N 3.895 125.117 121.223 -0.002 0.000 2.416 6 L HA 0.249 4.588 4.340 -0.000 0.000 0.262 6 L C 1.573 178.458 176.870 0.026 0.000 1.093 6 L CA -0.520 54.331 54.840 0.018 0.000 0.801 6 L CB 0.898 42.989 42.059 0.055 0.000 1.191 6 L HN 0.658 nan 8.230 nan 0.000 0.459 7 N N 0.300 119.021 118.700 0.034 0.000 2.609 7 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 7 N C 0.627 176.167 175.510 0.051 0.000 1.157 7 N CA 0.916 53.989 53.050 0.038 0.000 0.918 7 N CB -0.388 38.126 38.487 0.044 0.000 0.978 7 N HN 0.792 nan 8.380 nan 0.000 0.448 8 N N -1.042 117.688 118.700 0.050 0.000 2.270 8 N HA 0.180 4.920 4.740 -0.000 0.000 0.198 8 N C 1.130 176.657 175.510 0.028 0.000 1.117 8 N CA 0.179 53.254 53.050 0.040 0.000 0.845 8 N CB 0.611 39.110 38.487 0.020 0.000 0.980 8 N HN 0.163 nan 8.380 nan 0.000 0.486 9 G N -0.363 108.454 108.800 0.028 0.000 2.225 9 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.254 9 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.254 9 G C 0.308 175.224 174.900 0.026 0.000 0.988 9 G CA 0.081 45.193 45.100 0.020 0.000 0.625 9 G HN 0.742 nan 8.290 nan 0.000 0.527 10 A N -0.032 122.816 122.820 0.046 0.000 2.313 10 A HA 0.712 5.032 4.320 -0.000 0.000 0.261 10 A C 0.364 177.989 177.584 0.067 0.000 1.090 10 A CA 0.295 52.378 52.037 0.078 0.000 0.807 10 A CB 0.527 19.609 19.000 0.137 0.000 1.055 10 A HN 0.367 nan 8.150 nan 0.000 0.492 11 K N 0.630 121.068 120.400 0.063 0.000 2.323 11 K HA 0.443 4.763 4.320 -0.000 0.000 0.259 11 K C -1.036 175.487 176.600 -0.128 0.000 0.947 11 K CA -0.127 56.148 56.287 -0.021 0.000 0.819 11 K CB 1.921 34.413 32.500 -0.015 0.000 1.109 11 K HN 0.775 nan 8.250 nan 0.000 0.429 12 M N 4.722 124.131 119.600 -0.317 0.000 2.180 12 M HA 0.345 4.824 4.480 -0.000 0.000 0.350 12 M C -2.485 173.555 176.300 -0.432 0.000 1.125 12 M CA -1.945 52.885 55.300 -0.783 0.000 1.031 12 M CB 1.371 33.453 32.600 -0.865 0.000 1.623 12 M HN 0.181 nan 8.290 nan 0.000 0.451 13 P HA 0.060 nan 4.420 nan 0.000 0.267 13 P C 0.132 177.469 177.300 0.062 0.000 1.209 13 P CA 0.333 63.404 63.100 -0.049 0.000 0.763 13 P CB 0.333 32.090 31.700 0.094 0.000 0.816 14 I N 2.126 122.740 120.570 0.074 0.000 2.614 14 I HA -0.124 4.046 4.170 -0.000 0.000 0.258 14 I C 1.024 177.211 176.117 0.117 0.000 1.189 14 I CA 1.024 62.370 61.300 0.078 0.000 1.462 14 I CB -0.103 37.932 38.000 0.059 0.000 1.092 14 I HN 0.289 nan 8.210 nan 0.000 0.442 15 L N 0.684 122.009 121.223 0.170 0.000 2.341 15 L HA 0.749 5.089 4.340 -0.000 0.000 0.278 15 L C -0.069 176.895 176.870 0.157 0.000 1.005 15 L CA -0.086 54.827 54.840 0.123 0.000 0.818 15 L CB 1.485 43.591 42.059 0.079 0.000 1.259 15 L HN -0.061 nan 8.230 nan 0.000 0.418 16 G N 3.636 112.438 108.800 0.004 0.000 2.733 16 G HA2 0.555 4.514 3.960 -0.000 0.000 0.288 16 G HA3 0.555 4.514 3.960 -0.000 0.000 0.288 16 G C -2.144 172.808 174.900 0.087 0.000 1.373 16 G CA -0.773 44.223 45.100 -0.173 0.000 0.895 16 G HN 0.656 nan 8.290 nan 0.000 0.479 17 L N 1.226 122.489 121.223 0.067 0.000 2.287 17 L HA 0.751 5.090 4.340 -0.000 0.000 0.287 17 L C 0.685 177.559 176.870 0.007 0.000 1.022 17 L CA -0.256 54.585 54.840 0.002 0.000 0.814 17 L CB 1.070 43.001 42.059 -0.213 0.000 1.217 17 L HN 0.677 nan 8.230 nan 0.000 0.420 18 G N 1.838 110.661 108.800 0.037 0.000 2.476 18 G HA2 0.445 4.405 3.960 -0.000 0.000 0.269 18 G HA3 0.445 4.405 3.960 -0.000 0.000 0.269 18 G C 0.291 175.223 174.900 0.053 0.000 1.195 18 G CA 0.264 45.411 45.100 0.079 0.000 0.843 18 G HN 0.781 nan 8.290 nan 0.000 0.545 19 T N -2.767 111.844 114.554 0.095 0.000 3.209 19 T HA 0.082 4.432 4.350 -0.000 0.000 0.295 19 T C -0.153 174.491 174.700 -0.094 0.000 0.977 19 T CA -0.540 61.592 62.100 0.053 0.000 0.922 19 T CB -0.136 68.826 68.868 0.157 0.000 1.152 19 T HN 0.445 nan 8.240 nan 0.000 0.527 20 W N 3.529 124.480 121.300 -0.582 0.000 2.304 20 W HA 0.501 5.161 4.660 -0.000 0.000 0.313 20 W C 0.466 176.732 176.519 -0.421 0.000 1.323 20 W CA -0.692 56.057 57.345 -0.992 0.000 1.223 20 W CB 0.088 28.913 29.460 -1.058 0.000 1.237 20 W HN 0.419 nan 8.180 nan 0.000 0.535 21 K N 2.278 122.365 120.400 -0.521 0.000 3.509 21 K HA -0.167 4.153 4.320 -0.000 0.000 0.302 21 K C 0.069 176.515 176.600 -0.256 0.000 1.355 21 K CA 0.969 56.965 56.287 -0.486 0.000 0.953 21 K CB -1.799 30.235 32.500 -0.777 0.000 1.321 21 K HN 0.353 nan 8.250 nan 0.000 0.461 22 S N 2.323 117.925 115.700 -0.164 0.000 2.416 22 S HA 0.266 4.736 4.470 -0.000 0.000 0.287 22 S C -2.189 172.383 174.600 -0.046 0.000 1.139 22 S CA -1.028 57.116 58.200 -0.094 0.000 1.058 22 S CB 0.744 63.909 63.200 -0.059 0.000 0.967 22 S HN 0.000 nan 8.310 nan 0.000 0.495 23 P HA 0.162 nan 4.420 nan 0.000 0.269 23 P C -2.036 175.262 177.300 -0.004 0.000 1.209 23 P CA -1.325 61.761 63.100 -0.024 0.000 0.776 23 P CB 0.038 31.718 31.700 -0.033 0.000 0.876 24 P HA -0.104 nan 4.420 nan 0.000 0.220 24 P C 1.452 178.758 177.300 0.010 0.000 1.148 24 P CA 1.596 64.708 63.100 0.021 0.000 0.803 24 P CB -0.297 31.420 31.700 0.029 0.000 0.782 25 G N -0.732 108.069 108.800 0.002 0.000 2.598 25 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.215 25 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.215 25 G C 1.328 176.224 174.900 -0.008 0.000 1.131 25 G CA 0.382 45.480 45.100 -0.002 0.000 0.785 25 G HN 0.330 nan 8.290 nan 0.000 0.539 26 Q N -1.074 118.718 119.800 -0.013 0.000 2.280 26 Q HA 0.251 4.591 4.340 -0.000 0.000 0.244 26 Q C 2.146 178.133 176.000 -0.021 0.000 0.847 26 Q CA -0.156 55.636 55.803 -0.019 0.000 0.945 26 Q CB 0.757 29.477 28.738 -0.029 0.000 1.115 26 Q HN 0.257 nan 8.270 nan 0.000 0.513 27 V N 0.571 120.477 119.914 -0.013 0.000 2.719 27 V HA -0.164 3.956 4.120 -0.000 0.000 0.252 27 V C 1.766 177.853 176.094 -0.011 0.000 1.065 27 V CA 2.005 64.298 62.300 -0.013 0.000 1.086 27 V CB -0.064 31.762 31.823 0.005 0.000 0.700 27 V HN 0.366 nan 8.190 nan 0.000 0.467 28 T N -0.010 114.541 114.554 -0.005 0.000 2.746 28 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 28 T C 1.788 176.479 174.700 -0.014 0.000 1.039 28 T CA 1.826 63.923 62.100 -0.005 0.000 1.142 28 T CB -0.160 68.708 68.868 -0.001 0.000 0.866 28 T HN 0.502 nan 8.240 nan 0.000 0.444 29 E N 1.236 121.426 120.200 -0.017 0.000 2.107 29 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 29 E C 2.189 178.769 176.600 -0.033 0.000 0.982 29 E CA 1.055 57.442 56.400 -0.021 0.000 0.809 29 E CB -0.491 29.197 29.700 -0.019 0.000 0.756 29 E HN 0.430 nan 8.360 nan 0.000 0.459 30 A N -0.152 122.643 122.820 -0.041 0.000 1.898 30 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 30 A C 2.430 179.961 177.584 -0.087 0.000 1.181 30 A CA 1.567 53.566 52.037 -0.064 0.000 0.620 30 A CB -0.597 18.364 19.000 -0.065 0.000 0.819 30 A HN 0.190 nan 8.150 nan 0.000 0.442 31 V N -0.169 119.706 119.914 -0.064 0.000 2.548 31 V HA -0.193 3.926 4.120 -0.000 0.000 0.249 31 V C 2.386 178.450 176.094 -0.050 0.000 1.055 31 V CA 2.113 64.374 62.300 -0.065 0.000 1.065 31 V CB -0.572 31.235 31.823 -0.026 0.000 0.681 31 V HN 0.520 nan 8.190 nan 0.000 0.462 32 K N -0.267 120.112 120.400 -0.035 0.000 2.057 32 K HA -0.136 4.183 4.320 -0.000 0.000 0.207 32 K C 2.084 178.665 176.600 -0.030 0.000 1.049 32 K CA 1.387 57.660 56.287 -0.024 0.000 0.931 32 K CB -0.360 32.129 32.500 -0.018 0.000 0.714 32 K HN 0.286 nan 8.250 nan 0.000 0.440 33 V N 1.157 121.046 119.914 -0.042 0.000 2.358 33 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 33 V C 2.276 178.338 176.094 -0.053 0.000 1.047 33 V CA 1.967 64.242 62.300 -0.041 0.000 1.035 33 V CB -0.574 31.225 31.823 -0.041 0.000 0.658 33 V HN 0.380 nan 8.190 nan 0.000 0.452 34 A N 0.010 122.759 122.820 -0.119 0.000 1.892 34 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 34 A C 2.171 179.772 177.584 0.028 0.000 1.188 34 A CA 2.221 54.137 52.037 -0.202 0.000 0.631 34 A CB -0.583 18.109 19.000 -0.512 0.000 0.822 34 A HN 0.511 nan 8.150 nan 0.000 0.447 35 I N -0.454 120.121 120.570 0.008 0.000 2.252 35 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 35 I C 1.870 177.993 176.117 0.011 0.000 1.102 35 I CA 1.368 62.694 61.300 0.045 0.000 1.385 35 I CB -0.506 37.511 38.000 0.029 0.000 1.064 35 I HN 0.240 nan 8.210 nan 0.000 0.414 36 D N 0.574 120.968 120.400 -0.011 0.000 2.123 36 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 36 D C 2.255 178.515 176.300 -0.067 0.000 0.992 36 D CA 1.146 55.129 54.000 -0.028 0.000 0.833 36 D CB -0.200 40.586 40.800 -0.024 0.000 0.954 36 D HN 0.109 nan 8.370 nan 0.000 0.455 37 V N -0.939 118.926 119.914 -0.081 0.000 2.809 37 V HA 0.093 4.213 4.120 -0.000 0.000 0.256 37 V C 1.806 177.567 176.094 -0.555 0.000 1.080 37 V CA 1.529 63.705 62.300 -0.207 0.000 1.102 37 V CB 0.339 32.114 31.823 -0.079 0.000 0.705 37 V HN 0.483 nan 8.190 nan 0.000 0.475 38 G N -2.376 106.211 108.800 -0.356 0.000 2.370 38 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.174 38 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.174 38 G C -0.111 174.752 174.900 -0.062 0.000 1.002 38 G CA -0.460 44.412 45.100 -0.380 0.000 0.730 38 G HN 0.332 nan 8.290 nan 0.000 0.497 39 Y N 1.231 121.489 120.300 -0.070 0.000 2.610 39 Y HA 0.448 4.998 4.550 -0.000 0.000 0.332 39 Y C 1.708 177.686 175.900 0.130 0.000 1.201 39 Y CA 0.289 58.479 58.100 0.151 0.000 1.465 39 Y CB 0.618 39.154 38.460 0.126 0.000 1.283 39 Y HN -0.007 nan 8.280 nan 0.000 0.563 40 R N 1.524 122.223 120.500 0.333 0.000 2.565 40 R HA 0.093 4.433 4.340 -0.000 0.000 0.347 40 R C -0.759 175.752 176.300 0.352 0.000 1.010 40 R CA -0.086 56.175 56.100 0.268 0.000 1.126 40 R CB 0.043 30.461 30.300 0.197 0.000 1.331 40 R HN 0.798 nan 8.270 nan 0.000 0.552 41 H N 0.295 119.526 119.070 0.268 0.000 2.840 41 H HA 0.391 4.947 4.556 -0.000 0.000 0.340 41 H C -1.093 174.390 175.328 0.259 0.000 1.004 41 H CA -0.621 55.597 56.048 0.283 0.000 1.288 41 H CB 1.270 31.163 29.762 0.220 0.000 1.607 41 H HN -0.173 nan 8.280 nan 0.000 0.522 42 I N 4.192 125.022 120.570 0.433 0.000 2.465 42 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 42 I C -0.326 175.955 176.117 0.273 0.000 1.014 42 I CA -0.570 60.864 61.300 0.224 0.000 1.093 42 I CB 1.497 39.587 38.000 0.150 0.000 1.267 42 I HN 0.724 nan 8.210 nan 0.000 0.431 43 D N 5.056 125.561 120.400 0.174 0.000 2.274 43 D HA 0.484 5.124 4.640 -0.000 0.000 0.239 43 D C -0.768 175.665 176.300 0.222 0.000 1.104 43 D CA 0.156 54.285 54.000 0.214 0.000 0.840 43 D CB 0.914 41.825 40.800 0.185 0.000 1.100 43 D HN 0.498 nan 8.370 nan 0.000 0.477 44 C N 2.749 122.150 119.300 0.168 0.000 2.822 44 C HA 1.044 5.504 4.460 -0.000 0.000 0.341 44 C C -0.368 174.551 174.990 -0.119 0.000 1.301 44 C CA -0.560 58.537 59.018 0.132 0.000 1.706 44 C CB 1.026 28.824 27.740 0.096 0.000 2.178 44 C HN 0.799 nan 8.230 nan 0.000 0.481 45 A N -0.829 121.801 122.820 -0.316 0.000 2.582 45 A HA 0.561 4.880 4.320 -0.000 0.000 0.297 45 A C -0.050 177.383 177.584 -0.253 0.000 1.059 45 A CA -0.248 51.494 52.037 -0.492 0.000 0.705 45 A CB 0.136 18.449 19.000 -1.145 0.000 1.279 45 A HN 1.066 nan 8.150 nan 0.000 0.404 46 H N 1.504 120.474 119.070 -0.167 0.000 2.353 46 H HA -0.136 4.419 4.556 -0.000 0.000 0.298 46 H C 1.642 176.860 175.328 -0.183 0.000 1.103 46 H CA 3.217 59.209 56.048 -0.093 0.000 1.293 46 H CB 0.289 30.026 29.762 -0.041 0.000 1.372 46 H HN 0.527 nan 8.280 nan 0.000 0.501 47 V N 0.182 119.821 119.914 -0.457 0.000 2.913 47 V HA -0.198 3.922 4.120 -0.000 0.000 0.260 47 V C 1.235 177.226 176.094 -0.172 0.000 1.098 47 V CA 1.280 63.084 62.300 -0.827 0.000 1.121 47 V CB -0.822 30.242 31.823 -1.266 0.000 0.714 47 V HN 0.505 nan 8.190 nan 0.000 0.487 48 Y N 0.313 120.572 120.300 -0.069 0.000 2.561 48 Y HA 0.100 4.649 4.550 -0.000 0.000 0.291 48 Y C 1.793 177.738 175.900 0.076 0.000 1.141 48 Y CA -0.126 58.027 58.100 0.087 0.000 1.303 48 Y CB -0.948 37.602 38.460 0.149 0.000 1.015 48 Y HN 0.473 nan 8.280 nan 0.000 0.547 49 Q N 0.261 120.153 119.800 0.153 0.000 2.481 49 Q HA -0.297 4.043 4.340 -0.000 0.000 0.272 49 Q C 0.099 176.170 176.000 0.118 0.000 1.157 49 Q CA 1.022 56.893 55.803 0.112 0.000 0.935 49 Q CB -2.248 26.574 28.738 0.140 0.000 1.338 49 Q HN 0.883 nan 8.270 nan 0.000 0.494 50 N N -2.423 116.362 118.700 0.142 0.000 2.232 50 N HA 0.126 4.866 4.740 -0.000 0.000 0.240 50 N C 0.494 176.068 175.510 0.106 0.000 1.307 50 N CA -0.413 52.707 53.050 0.116 0.000 0.859 50 N CB 0.525 39.082 38.487 0.116 0.000 1.260 50 N HN 0.126 nan 8.380 nan 0.000 0.501 51 E N 1.210 121.476 120.200 0.110 0.000 2.150 51 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 51 E C 1.242 177.882 176.600 0.066 0.000 0.985 51 E CA 0.889 57.345 56.400 0.092 0.000 0.814 51 E CB -0.046 29.713 29.700 0.099 0.000 0.752 51 E HN 0.367 nan 8.360 nan 0.000 0.466 52 N N 1.315 120.055 118.700 0.066 0.000 2.069 52 N HA -0.204 4.535 4.740 -0.000 0.000 0.191 52 N C 1.503 177.034 175.510 0.036 0.000 1.031 52 N CA 1.554 54.632 53.050 0.046 0.000 0.852 52 N CB 0.074 38.590 38.487 0.048 0.000 1.018 52 N HN 0.031 nan 8.380 nan 0.000 0.423 53 E N -0.644 119.580 120.200 0.041 0.000 2.107 53 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 53 E C 2.063 178.679 176.600 0.027 0.000 0.982 53 E CA 0.547 56.966 56.400 0.031 0.000 0.809 53 E CB -0.194 29.525 29.700 0.032 0.000 0.756 53 E HN 0.134 nan 8.360 nan 0.000 0.459 54 V N 0.577 120.514 119.914 0.039 0.000 2.287 54 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 54 V C 2.256 178.362 176.094 0.021 0.000 1.053 54 V CA 2.080 64.401 62.300 0.035 0.000 1.027 54 V CB -1.085 30.772 31.823 0.056 0.000 0.646 54 V HN 0.452 nan 8.190 nan 0.000 0.447 55 G N -0.418 108.393 108.800 0.018 0.000 2.432 55 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 55 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 55 G C 1.642 176.542 174.900 0.000 0.000 1.135 55 G CA 1.116 46.218 45.100 0.003 0.000 0.767 55 G HN 0.395 nan 8.290 nan 0.000 0.550 56 V N 1.486 121.403 119.914 0.006 0.000 2.343 56 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 56 V C 3.301 179.395 176.094 0.000 0.000 1.051 56 V CA 2.053 64.355 62.300 0.003 0.000 1.036 56 V CB -0.847 30.979 31.823 0.006 0.000 0.654 56 V HN 0.473 nan 8.190 nan 0.000 0.451 57 A N -0.131 122.690 122.820 0.001 0.000 1.898 57 A HA -0.145 4.174 4.320 -0.000 0.000 0.216 57 A C 2.176 179.759 177.584 -0.001 0.000 1.181 57 A CA 1.804 53.840 52.037 -0.001 0.000 0.620 57 A CB -0.526 18.472 19.000 -0.003 0.000 0.819 57 A HN 0.506 nan 8.150 nan 0.000 0.442 58 I N -0.642 119.928 120.570 -0.001 0.000 2.226 58 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 58 I C 2.747 178.859 176.117 -0.009 0.000 1.100 58 I CA 1.171 62.468 61.300 -0.004 0.000 1.374 58 I CB -0.305 37.687 38.000 -0.012 0.000 1.057 58 I HN 0.299 nan 8.210 nan 0.000 0.413 59 Q N 0.682 120.475 119.800 -0.011 0.000 2.084 59 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 59 Q C 2.088 178.084 176.000 -0.006 0.000 0.978 59 Q CA 1.583 57.379 55.803 -0.011 0.000 0.844 59 Q CB -0.288 28.443 28.738 -0.011 0.000 0.898 59 Q HN 0.565 nan 8.270 nan 0.000 0.426 60 E N 0.107 120.304 120.200 -0.004 0.000 2.085 60 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 60 E C 1.887 178.486 176.600 -0.002 0.000 0.994 60 E CA 0.818 57.217 56.400 -0.003 0.000 0.801 60 E CB 0.134 29.832 29.700 -0.003 0.000 0.743 60 E HN 0.118 nan 8.360 nan 0.000 0.453 61 K N 0.408 120.808 120.400 -0.001 0.000 2.228 61 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 61 K C 2.175 178.777 176.600 0.004 0.000 1.051 61 K CA 0.500 56.788 56.287 0.002 0.000 0.960 61 K CB -0.094 32.409 32.500 0.006 0.000 0.743 61 K HN 0.196 nan 8.250 nan 0.000 0.458 62 L N 0.324 121.548 121.223 0.001 0.000 2.072 62 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 62 L C 2.768 179.639 176.870 0.001 0.000 1.079 62 L CA 0.911 55.751 54.840 0.001 0.000 0.752 62 L CB -0.335 41.721 42.059 -0.005 0.000 0.906 62 L HN 0.116 nan 8.230 nan 0.000 0.436 63 R N 0.540 121.040 120.500 -0.001 0.000 2.091 63 R HA -0.225 4.115 4.340 -0.000 0.000 0.238 63 R C 2.067 178.368 176.300 0.001 0.000 1.136 63 R CA 1.741 57.841 56.100 -0.000 0.000 0.959 63 R CB -0.149 30.150 30.300 -0.002 0.000 0.856 63 R HN 0.393 nan 8.270 nan 0.000 0.437 64 E N 0.461 120.662 120.200 0.001 0.000 2.409 64 E HA -0.159 4.190 4.350 -0.000 0.000 0.198 64 E C -0.140 176.462 176.600 0.003 0.000 1.024 64 E CA 0.444 56.845 56.400 0.002 0.000 0.861 64 E CB 0.203 29.904 29.700 0.001 0.000 0.788 64 E HN 0.282 nan 8.360 nan 0.000 0.521 65 Q N -1.545 118.258 119.800 0.004 0.000 2.494 65 Q HA -0.208 4.132 4.340 -0.000 0.000 0.266 65 Q C 0.946 176.950 176.000 0.007 0.000 1.053 65 Q CA 0.438 56.245 55.803 0.006 0.000 1.029 65 Q CB -1.993 26.748 28.738 0.006 0.000 1.423 65 Q HN 0.243 nan 8.270 nan 0.000 0.516 66 V N -0.796 119.122 119.914 0.007 0.000 2.427 66 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 66 V C 1.101 177.203 176.094 0.013 0.000 1.051 66 V CA 1.834 64.139 62.300 0.008 0.000 1.048 66 V CB 0.168 31.995 31.823 0.006 0.000 0.666 66 V HN 0.394 nan 8.190 nan 0.000 0.456 67 V N -2.953 116.972 119.914 0.017 0.000 3.007 67 V HA 0.574 4.694 4.120 -0.000 0.000 0.311 67 V C -0.773 175.336 176.094 0.024 0.000 1.120 67 V CA -1.546 60.769 62.300 0.026 0.000 0.980 67 V CB 1.973 33.818 31.823 0.036 0.000 1.033 67 V HN 0.105 nan 8.190 nan 0.000 0.429 68 K N 0.619 121.037 120.400 0.030 0.000 2.087 68 K HA 0.507 4.827 4.320 -0.000 0.000 0.255 68 K C 0.852 177.475 176.600 0.038 0.000 0.988 68 K CA -0.747 55.559 56.287 0.031 0.000 0.915 68 K CB 1.386 33.906 32.500 0.033 0.000 1.043 68 K HN 0.748 nan 8.250 nan 0.000 0.457 69 R N 2.032 122.554 120.500 0.037 0.000 2.096 69 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 69 R C 1.560 177.906 176.300 0.076 0.000 1.127 69 R CA 2.139 58.259 56.100 0.033 0.000 0.968 69 R CB -0.163 30.151 30.300 0.024 0.000 0.861 69 R HN 0.816 nan 8.270 nan 0.000 0.440 70 E N 0.045 120.304 120.200 0.098 0.000 2.409 70 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 70 E C 0.874 177.537 176.600 0.105 0.000 1.024 70 E CA 1.228 57.699 56.400 0.117 0.000 0.861 70 E CB -0.066 29.683 29.700 0.083 0.000 0.788 70 E HN 0.589 nan 8.360 nan 0.000 0.521 71 E N 0.708 120.960 120.200 0.088 0.000 2.385 71 E HA 0.115 4.464 4.350 -0.000 0.000 0.194 71 E C 0.457 177.131 176.600 0.124 0.000 1.013 71 E CA -0.018 56.438 56.400 0.093 0.000 0.866 71 E CB 0.258 29.999 29.700 0.069 0.000 0.832 71 E HN 0.286 nan 8.360 nan 0.000 0.500 72 L N 0.785 122.078 121.223 0.116 0.000 2.399 72 L HA 0.323 4.663 4.340 -0.000 0.000 0.266 72 L C -0.509 176.473 176.870 0.187 0.000 1.114 72 L CA -0.643 54.280 54.840 0.139 0.000 0.804 72 L CB 0.706 42.809 42.059 0.072 0.000 1.146 72 L HN -0.028 nan 8.230 nan 0.000 0.451 73 F N 3.843 123.829 119.950 0.061 0.000 2.513 73 F HA 0.479 5.005 4.527 -0.000 0.000 0.358 73 F C -0.674 175.155 175.800 0.048 0.000 1.118 73 F CA -0.627 57.384 58.000 0.018 0.000 1.037 73 F CB 0.716 39.679 39.000 -0.061 0.000 1.276 73 F HN 0.080 nan 8.300 nan 0.000 0.446 74 I N 6.849 127.333 120.570 -0.143 0.000 2.354 74 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 74 I C -0.591 175.474 176.117 -0.086 0.000 0.989 74 I CA -0.937 60.345 61.300 -0.030 0.000 1.188 74 I CB 1.395 39.336 38.000 -0.099 0.000 1.342 74 I HN 0.155 nan 8.210 nan 0.000 0.457 75 V N 5.168 125.137 119.914 0.090 0.000 2.540 75 V HA 0.632 4.751 4.120 -0.000 0.000 0.302 75 V C 0.073 176.223 176.094 0.093 0.000 1.035 75 V CA -0.357 62.005 62.300 0.103 0.000 0.873 75 V CB 1.988 33.959 31.823 0.247 0.000 0.992 75 V HN 0.890 nan 8.190 nan 0.000 0.428 76 S N 3.639 119.403 115.700 0.108 0.000 2.732 76 S HA 0.788 5.257 4.470 -0.000 0.000 0.293 76 S C -1.437 173.173 174.600 0.017 0.000 1.159 76 S CA -0.812 57.444 58.200 0.093 0.000 0.847 76 S CB 2.019 65.315 63.200 0.160 0.000 1.169 76 S HN 0.718 nan 8.310 nan 0.000 0.501 77 K N 1.136 121.458 120.400 -0.130 0.000 2.498 77 K HA 0.453 4.773 4.320 -0.000 0.000 0.254 77 K C -1.649 174.774 176.600 -0.294 0.000 0.933 77 K CA -0.795 55.265 56.287 -0.379 0.000 0.806 77 K CB 1.959 34.158 32.500 -0.503 0.000 1.301 77 K HN 0.437 nan 8.250 nan 0.000 0.432 78 L N 3.322 124.232 121.223 -0.521 0.000 2.361 78 L HA 0.226 4.566 4.340 -0.000 0.000 0.278 78 L C -0.262 176.712 176.870 0.173 0.000 1.113 78 L CA -0.018 54.714 54.840 -0.179 0.000 0.849 78 L CB 0.238 42.121 42.059 -0.293 0.000 1.155 78 L HN 0.650 nan 8.230 nan 0.000 0.452 79 W N 5.804 127.196 121.300 0.154 0.000 2.161 79 W HA 0.095 4.755 4.660 -0.001 0.000 0.344 79 W C 0.815 177.395 176.519 0.102 0.000 1.262 79 W CA -0.932 56.495 57.345 0.135 0.000 1.270 79 W CB 1.312 30.843 29.460 0.117 0.000 1.126 79 W HN 0.665 nan 8.180 nan 0.000 0.598 80 C N 1.315 119.591 119.300 -1.706 0.000 2.419 80 C HA -0.195 4.265 4.460 -0.000 0.000 0.283 80 C C 2.471 176.798 174.990 -1.105 0.000 1.373 80 C CA 1.783 59.766 59.018 -1.725 0.000 1.781 80 C CB -1.851 24.158 27.740 -2.886 0.000 1.886 80 C HN 0.737 nan 8.230 nan 0.000 0.520 81 T N -3.283 110.874 114.554 -0.662 0.000 3.148 81 T HA 0.003 4.353 4.350 -0.000 0.000 0.253 81 T C 0.535 174.942 174.700 -0.489 0.000 1.134 81 T CA 0.730 62.591 62.100 -0.399 0.000 1.051 81 T CB -0.497 68.248 68.868 -0.205 0.000 0.959 81 T HN 0.629 nan 8.240 nan 0.000 0.525 82 Y N -0.332 119.990 120.300 0.036 0.000 2.716 82 Y HA 0.418 4.968 4.550 -0.000 0.000 0.260 82 Y C 1.337 177.331 175.900 0.155 0.000 1.141 82 Y CA -1.066 57.099 58.100 0.107 0.000 1.168 82 Y CB -0.168 38.365 38.460 0.122 0.000 1.189 82 Y HN 0.216 nan 8.280 nan 0.000 0.549 83 H N -0.041 119.040 119.070 0.018 0.000 2.495 83 H HA 0.024 4.580 4.556 -0.000 0.000 0.287 83 H C 0.495 175.846 175.328 0.038 0.000 1.033 83 H CA 0.299 56.353 56.048 0.010 0.000 1.307 83 H CB 0.063 29.795 29.762 -0.049 0.000 1.401 83 H HN 0.290 nan 8.280 nan 0.000 0.555 84 E N 0.741 121.038 120.200 0.161 0.000 2.442 84 E HA -0.042 4.308 4.350 -0.000 0.000 0.262 84 E C 1.311 177.967 176.600 0.093 0.000 1.004 84 E CA 0.061 56.524 56.400 0.106 0.000 0.928 84 E CB 0.672 30.421 29.700 0.081 0.000 0.937 84 E HN 0.158 nan 8.360 nan 0.000 0.446 85 K N 1.942 122.382 120.400 0.067 0.000 2.074 85 K HA -0.174 4.145 4.320 -0.000 0.000 0.209 85 K C 1.723 178.352 176.600 0.049 0.000 1.048 85 K CA 1.557 57.873 56.287 0.048 0.000 0.926 85 K CB -0.222 32.300 32.500 0.036 0.000 0.713 85 K HN 0.697 nan 8.250 nan 0.000 0.444 86 G N 0.256 109.089 108.800 0.055 0.000 2.813 86 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.209 86 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.209 86 G C 1.293 176.236 174.900 0.072 0.000 1.150 86 G CA -0.040 45.092 45.100 0.052 0.000 0.785 86 G HN 0.118 nan 8.290 nan 0.000 0.535 87 L N -0.042 121.246 121.223 0.107 0.000 2.556 87 L HA 0.131 4.471 4.340 -0.000 0.000 0.226 87 L C 2.527 179.490 176.870 0.154 0.000 1.089 87 L CA -0.083 54.858 54.840 0.169 0.000 0.864 87 L CB 0.248 42.462 42.059 0.258 0.000 1.067 87 L HN 0.022 nan 8.230 nan 0.000 0.477 88 V N 0.642 120.622 119.914 0.110 0.000 2.295 88 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 88 V C 2.543 178.655 176.094 0.030 0.000 1.049 88 V CA 1.989 64.341 62.300 0.086 0.000 1.024 88 V CB -0.429 31.428 31.823 0.057 0.000 0.648 88 V HN 0.435 nan 8.190 nan 0.000 0.447 89 K N 0.274 120.675 120.400 0.001 0.000 2.097 89 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 89 K C 2.126 178.688 176.600 -0.063 0.000 1.049 89 K CA 1.619 57.881 56.287 -0.043 0.000 0.933 89 K CB -0.567 31.911 32.500 -0.036 0.000 0.717 89 K HN 0.481 nan 8.250 nan 0.000 0.442 90 G N 0.399 109.179 108.800 -0.034 0.000 2.418 90 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 90 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 90 G C 1.575 176.390 174.900 -0.143 0.000 1.158 90 G CA 0.847 45.915 45.100 -0.054 0.000 0.771 90 G HN 0.433 nan 8.290 nan 0.000 0.545 91 A N -0.002 122.691 122.820 -0.212 0.000 1.883 91 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 91 A C 2.607 180.036 177.584 -0.257 0.000 1.186 91 A CA 1.907 53.684 52.037 -0.432 0.000 0.624 91 A CB -1.309 17.388 19.000 -0.505 0.000 0.822 91 A HN 0.505 nan 8.150 nan 0.000 0.444 92 C N -0.552 118.643 119.300 -0.176 0.000 2.413 92 C HA -0.173 4.287 4.460 -0.000 0.000 0.276 92 C C 2.841 177.662 174.990 -0.282 0.000 1.236 92 C CA 1.710 60.515 59.018 -0.354 0.000 1.735 92 C CB -1.507 25.949 27.740 -0.473 0.000 2.031 92 C HN 0.695 nan 8.230 nan 0.000 0.474 93 Q N 0.019 119.700 119.800 -0.199 0.000 2.170 93 Q HA -0.209 4.130 4.340 -0.000 0.000 0.203 93 Q C 2.166 178.089 176.000 -0.128 0.000 0.976 93 Q CA 1.710 57.425 55.803 -0.148 0.000 0.858 93 Q CB -0.179 28.497 28.738 -0.103 0.000 0.907 93 Q HN 0.585 nan 8.270 nan 0.000 0.433 94 K N 0.569 120.880 120.400 -0.148 0.000 2.025 94 K HA -0.089 4.230 4.320 -0.000 0.000 0.207 94 K C 1.931 178.473 176.600 -0.095 0.000 1.049 94 K CA 1.835 58.048 56.287 -0.123 0.000 0.933 94 K CB -0.660 31.721 32.500 -0.199 0.000 0.714 94 K HN -0.025 nan 8.250 nan 0.000 0.438 95 T N 1.319 115.796 114.554 -0.128 0.000 2.788 95 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 95 T C 1.651 176.305 174.700 -0.077 0.000 1.044 95 T CA 1.460 63.522 62.100 -0.063 0.000 1.139 95 T CB -0.181 68.658 68.868 -0.049 0.000 0.867 95 T HN 0.135 nan 8.240 nan 0.000 0.454 96 L N 0.567 121.715 121.223 -0.125 0.000 2.056 96 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 96 L C 2.842 179.664 176.870 -0.080 0.000 1.078 96 L CA 0.942 55.709 54.840 -0.122 0.000 0.749 96 L CB -0.509 41.463 42.059 -0.144 0.000 0.901 96 L HN 0.241 nan 8.230 nan 0.000 0.433 97 S N -0.190 115.473 115.700 -0.062 0.000 2.353 97 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 97 S C 1.547 176.136 174.600 -0.017 0.000 1.035 97 S CA 1.547 59.726 58.200 -0.035 0.000 1.025 97 S CB -0.351 62.835 63.200 -0.024 0.000 0.902 97 S HN 0.437 nan 8.310 nan 0.000 0.440 98 D N 1.501 121.900 120.400 -0.001 0.000 2.104 98 D HA -0.050 4.590 4.640 -0.000 0.000 0.194 98 D C 1.813 178.117 176.300 0.008 0.000 0.994 98 D CA 0.895 54.908 54.000 0.022 0.000 0.830 98 D CB -0.389 40.446 40.800 0.059 0.000 0.959 98 D HN 0.309 nan 8.370 nan 0.000 0.452 99 L N -0.189 121.028 121.223 -0.011 0.000 2.376 99 L HA -0.005 4.335 4.340 -0.000 0.000 0.219 99 L C 0.463 177.308 176.870 -0.041 0.000 1.133 99 L CA 0.355 55.181 54.840 -0.024 0.000 0.816 99 L CB -0.265 41.767 42.059 -0.045 0.000 0.933 99 L HN 0.016 nan 8.230 nan 0.000 0.449 100 K N 0.508 120.882 120.400 -0.044 0.000 3.125 100 K HA -0.154 4.166 4.320 -0.000 0.000 0.268 100 K C -0.682 175.875 176.600 -0.072 0.000 1.078 100 K CA 0.320 56.580 56.287 -0.046 0.000 0.775 100 K CB -1.733 30.749 32.500 -0.029 0.000 1.253 100 K HN 0.250 nan 8.250 nan 0.000 0.486 101 L N -0.182 120.979 121.223 -0.103 0.000 2.303 101 L HA 0.360 4.700 4.340 -0.000 0.000 0.266 101 L C 1.124 177.915 176.870 -0.133 0.000 1.011 101 L CA -0.772 53.974 54.840 -0.157 0.000 0.818 101 L CB 1.306 43.218 42.059 -0.244 0.000 1.326 101 L HN 0.148 nan 8.230 nan 0.000 0.435 102 D N -1.278 119.047 120.400 -0.125 0.000 2.369 102 D HA 0.070 4.709 4.640 -0.000 0.000 0.211 102 D C -0.434 175.885 176.300 0.033 0.000 1.077 102 D CA 0.239 54.216 54.000 -0.038 0.000 0.842 102 D CB 0.157 40.971 40.800 0.023 0.000 0.947 102 D HN 0.396 nan 8.370 nan 0.000 0.509 103 Y N -1.809 118.422 120.300 -0.116 0.000 2.624 103 Y HA 0.562 5.112 4.550 -0.000 0.000 0.334 103 Y C -1.739 174.060 175.900 -0.168 0.000 1.155 103 Y CA -1.611 56.400 58.100 -0.149 0.000 1.046 103 Y CB 0.804 39.181 38.460 -0.138 0.000 1.316 103 Y HN -0.233 nan 8.280 nan 0.000 0.457 104 L N 2.882 124.030 121.223 -0.126 0.000 2.360 104 L HA 0.373 4.713 4.340 -0.000 0.000 0.271 104 L C 0.433 177.257 176.870 -0.076 0.000 1.057 104 L CA -0.640 54.082 54.840 -0.196 0.000 0.803 104 L CB 1.242 43.186 42.059 -0.193 0.000 1.207 104 L HN 0.831 nan 8.230 nan 0.000 0.445 105 D N 1.036 121.272 120.400 -0.274 0.000 2.162 105 D HA 0.023 4.663 4.640 -0.000 0.000 0.203 105 D C -0.050 176.002 176.300 -0.414 0.000 0.967 105 D CA 1.400 55.128 54.000 -0.453 0.000 0.840 105 D CB 0.620 40.713 40.800 -1.179 0.000 0.972 105 D HN 0.079 nan 8.370 nan 0.000 0.482 106 L N -0.186 120.854 121.223 -0.306 0.000 2.493 106 L HA 0.336 4.675 4.340 -0.000 0.000 0.265 106 L C -2.056 174.852 176.870 0.062 0.000 0.954 106 L CA -0.895 53.903 54.840 -0.070 0.000 0.844 106 L CB 2.232 44.325 42.059 0.057 0.000 1.302 106 L HN -0.224 nan 8.230 nan 0.000 0.405 107 Y N 5.071 125.318 120.300 -0.087 0.000 2.338 107 Y HA 0.722 5.272 4.550 -0.000 0.000 0.333 107 Y C -1.418 174.445 175.900 -0.062 0.000 0.968 107 Y CA -0.970 57.078 58.100 -0.087 0.000 1.123 107 Y CB 1.438 39.829 38.460 -0.114 0.000 1.165 107 Y HN 0.561 nan 8.280 nan 0.000 0.452 108 L N 6.490 127.553 121.223 -0.266 0.000 2.331 108 L HA 0.543 4.882 4.340 -0.000 0.000 0.275 108 L C -0.362 176.306 176.870 -0.338 0.000 1.022 108 L CA -1.045 53.656 54.840 -0.233 0.000 0.812 108 L CB 1.933 43.891 42.059 -0.168 0.000 1.257 108 L HN 0.509 nan 8.230 nan 0.000 0.435 109 I N 2.441 122.897 120.570 -0.189 0.000 2.436 109 I HA -0.018 4.152 4.170 -0.000 0.000 0.289 109 I C 1.303 177.430 176.117 0.017 0.000 1.083 109 I CA -0.175 61.065 61.300 -0.099 0.000 1.372 109 I CB 0.605 38.609 38.000 0.007 0.000 1.408 109 I HN 0.669 nan 8.210 nan 0.000 0.516 110 H N 6.468 125.493 119.070 -0.075 0.000 2.321 110 H HA -0.027 4.529 4.556 -0.000 0.000 0.300 110 H C -0.533 174.617 175.328 -0.297 0.000 1.087 110 H CA 1.524 57.502 56.048 -0.117 0.000 1.319 110 H CB 0.277 30.085 29.762 0.077 0.000 1.379 110 H HN 0.534 nan 8.280 nan 0.000 0.501 111 W N -0.825 120.521 121.300 0.076 0.000 3.107 111 W HA 0.282 4.942 4.660 -0.000 0.000 0.331 111 W C -1.531 174.950 176.519 -0.063 0.000 1.204 111 W CA -1.872 55.430 57.345 -0.071 0.000 1.184 111 W CB 1.266 30.507 29.460 -0.365 0.000 1.421 111 W HN -0.136 nan 8.180 nan 0.000 0.544 112 P HA -0.046 nan 4.420 nan 0.000 0.233 112 P C 0.501 177.701 177.300 -0.168 0.000 1.167 112 P CA 0.962 63.865 63.100 -0.327 0.000 0.770 112 P CB -0.050 31.063 31.700 -0.977 0.000 0.837 113 T N -1.533 112.815 114.554 -0.344 0.000 2.761 113 T HA 0.544 4.893 4.350 -0.000 0.000 0.296 113 T C 0.698 174.895 174.700 -0.839 0.000 0.934 113 T CA -0.710 60.953 62.100 -0.728 0.000 1.091 113 T CB 1.202 69.486 68.868 -0.973 0.000 0.896 113 T HN 0.012 nan 8.240 nan 0.000 0.515 114 G N 2.754 111.267 108.800 -0.479 0.000 2.356 114 G HA2 0.567 4.527 3.960 -0.000 0.000 0.298 114 G HA3 0.567 4.527 3.960 -0.000 0.000 0.298 114 G C -0.887 173.960 174.900 -0.089 0.000 1.145 114 G CA -0.639 44.074 45.100 -0.646 0.000 0.850 114 G HN 0.577 nan 8.290 nan 0.000 0.487 115 F N 0.021 119.749 119.950 -0.370 0.000 2.541 115 F HA 0.502 5.029 4.527 -0.000 0.000 0.331 115 F C 0.755 176.461 175.800 -0.158 0.000 1.057 115 F CA -2.136 55.733 58.000 -0.218 0.000 0.975 115 F CB 1.662 40.495 39.000 -0.278 0.000 1.246 115 F HN 0.390 nan 8.300 nan 0.000 0.484 116 K N 3.786 124.255 120.400 0.115 0.000 2.511 116 K HA 0.076 4.396 4.320 -0.000 0.000 0.280 116 K C -2.454 174.158 176.600 0.020 0.000 1.008 116 K CA -1.001 55.311 56.287 0.041 0.000 1.050 116 K CB 0.134 32.649 32.500 0.025 0.000 0.889 116 K HN 0.186 nan 8.250 nan 0.000 0.484 117 P HA 0.141 nan 4.420 nan 0.000 0.269 117 P C -0.104 177.187 177.300 -0.016 0.000 1.215 117 P CA -0.056 63.009 63.100 -0.059 0.000 0.780 117 P CB 1.092 32.765 31.700 -0.044 0.000 0.898 118 G N 1.401 110.188 108.800 -0.022 0.000 2.345 118 G HA2 0.104 4.064 3.960 -0.000 0.000 0.285 118 G HA3 0.104 4.064 3.960 -0.000 0.000 0.285 118 G C -0.166 174.771 174.900 0.062 0.000 1.297 118 G CA -0.575 44.542 45.100 0.029 0.000 0.875 118 G HN 0.258 nan 8.290 nan 0.000 0.506 119 K N 0.239 120.672 120.400 0.056 0.000 2.284 119 K HA 0.243 4.563 4.320 -0.000 0.000 0.198 119 K C 0.592 177.168 176.600 -0.039 0.000 1.048 119 K CA 0.433 56.743 56.287 0.038 0.000 0.987 119 K CB 0.266 32.773 32.500 0.012 0.000 0.800 119 K HN 0.326 nan 8.250 nan 0.000 0.486 120 E N 0.623 120.830 120.200 0.012 0.000 2.344 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.270 120 E C 0.279 177.022 176.600 0.239 0.000 1.021 120 E CA 0.014 56.434 56.400 0.032 0.000 0.887 120 E CB 0.401 30.149 29.700 0.081 0.000 0.997 120 E HN 0.025 nan 8.360 nan 0.000 0.429 121 F N 0.860 120.947 119.950 0.228 0.000 2.259 121 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 121 F C 0.978 177.030 175.800 0.421 0.000 1.088 121 F CA 0.438 58.631 58.000 0.322 0.000 1.358 121 F CB -0.080 38.941 39.000 0.035 0.000 1.040 121 F HN 0.282 nan 8.300 nan 0.000 0.505 122 F N 2.042 122.265 119.950 0.454 0.000 2.451 122 F HA 0.357 4.884 4.527 -0.001 0.000 0.367 122 F C -2.225 173.599 175.800 0.040 0.000 1.100 122 F CA -3.142 54.983 58.000 0.209 0.000 1.171 122 F CB 0.264 39.332 39.000 0.113 0.000 1.405 122 F HN -0.268 nan 8.300 nan 0.000 0.482 123 P HA 0.122 nan 4.420 nan 0.000 0.267 123 P C -0.677 176.614 177.300 -0.015 0.000 1.209 123 P CA 0.234 63.360 63.100 0.044 0.000 0.763 123 P CB 1.172 32.891 31.700 0.030 0.000 0.816 124 L N 3.114 124.340 121.223 0.004 0.000 2.325 124 L HA 0.345 4.685 4.340 -0.000 0.000 0.278 124 L C 1.084 177.941 176.870 -0.021 0.000 1.023 124 L CA -1.008 53.821 54.840 -0.018 0.000 0.811 124 L CB 1.222 43.278 42.059 -0.006 0.000 1.249 124 L HN 0.366 nan 8.230 nan 0.000 0.431 125 D N 0.306 120.687 120.400 -0.032 0.000 2.398 125 D HA 0.019 4.659 4.640 -0.000 0.000 0.264 125 D C 0.759 177.047 176.300 -0.020 0.000 1.263 125 D CA -0.411 53.574 54.000 -0.026 0.000 1.037 125 D CB 0.419 41.200 40.800 -0.032 0.000 1.101 125 D HN 0.606 nan 8.370 nan 0.000 0.551 126 E N -1.019 119.171 120.200 -0.018 0.000 2.268 126 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 126 E C 1.368 177.958 176.600 -0.017 0.000 0.995 126 E CA 0.975 57.366 56.400 -0.015 0.000 0.836 126 E CB -0.468 29.224 29.700 -0.013 0.000 0.763 126 E HN 0.197 nan 8.360 nan 0.000 0.491 127 S N -0.438 115.249 115.700 -0.022 0.000 2.593 127 S HA 0.289 4.759 4.470 -0.000 0.000 0.217 127 S C 1.299 175.883 174.600 -0.027 0.000 0.966 127 S CA 0.410 58.596 58.200 -0.024 0.000 0.914 127 S CB 0.031 63.215 63.200 -0.027 0.000 0.776 127 S HN 0.658 nan 8.310 nan 0.000 0.523 128 G N 1.906 110.690 108.800 -0.027 0.000 2.143 128 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.249 128 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.249 128 G C -0.217 174.659 174.900 -0.041 0.000 0.981 128 G CA -0.285 44.798 45.100 -0.029 0.000 0.665 128 G HN 0.464 nan 8.290 nan 0.000 0.528 129 N N -0.535 118.137 118.700 -0.048 0.000 2.482 129 N HA 0.554 5.294 4.740 -0.000 0.000 0.279 129 N C 0.385 175.846 175.510 -0.081 0.000 1.182 129 N CA -0.489 52.522 53.050 -0.064 0.000 0.969 129 N CB 1.499 39.948 38.487 -0.063 0.000 1.201 129 N HN 0.070 nan 8.380 nan 0.000 0.523 130 V N 1.161 121.004 119.914 -0.118 0.000 2.555 130 V HA 0.100 4.220 4.120 -0.000 0.000 0.286 130 V C 0.225 176.208 176.094 -0.184 0.000 1.044 130 V CA -0.571 61.605 62.300 -0.208 0.000 1.026 130 V CB 0.956 32.549 31.823 -0.383 0.000 0.981 130 V HN 0.282 nan 8.190 nan 0.000 0.480 131 V N 8.544 128.357 119.914 -0.168 0.000 2.408 131 V HA 0.256 4.376 4.120 -0.000 0.000 0.267 131 V C -1.793 174.265 176.094 -0.060 0.000 1.047 131 V CA -1.392 60.852 62.300 -0.094 0.000 0.937 131 V CB 1.046 32.838 31.823 -0.051 0.000 0.999 131 V HN 0.775 nan 8.190 nan 0.000 0.472 132 P HA 0.211 nan 4.420 nan 0.000 0.282 132 P C -0.277 177.039 177.300 0.028 0.000 1.249 132 P CA -0.183 62.941 63.100 0.040 0.000 0.806 132 P CB 1.460 33.039 31.700 -0.202 0.000 0.984 133 S N 0.871 116.619 115.700 0.080 0.000 2.617 133 S HA 0.164 4.634 4.470 -0.000 0.000 0.269 133 S C 0.831 175.437 174.600 0.009 0.000 1.292 133 S CA -0.392 57.828 58.200 0.033 0.000 1.010 133 S CB 0.019 63.234 63.200 0.026 0.000 0.944 133 S HN 0.502 nan 8.310 nan 0.000 0.536 134 D N 0.948 121.351 120.400 0.004 0.000 2.328 134 D HA 0.062 4.702 4.640 -0.000 0.000 0.221 134 D C 0.950 177.263 176.300 0.022 0.000 1.072 134 D CA 0.033 54.031 54.000 -0.004 0.000 0.850 134 D CB -0.886 39.908 40.800 -0.010 0.000 0.922 134 D HN 0.533 nan 8.370 nan 0.000 0.516 135 T N -0.775 113.808 114.554 0.048 0.000 2.855 135 T HA 0.155 4.505 4.350 -0.000 0.000 0.314 135 T C 0.469 175.223 174.700 0.089 0.000 1.077 135 T CA -0.740 61.405 62.100 0.074 0.000 1.095 135 T CB 0.878 69.811 68.868 0.108 0.000 0.987 135 T HN 0.378 nan 8.240 nan 0.000 0.546 136 N N 1.072 119.826 118.700 0.090 0.000 2.545 136 N HA 0.308 5.048 4.740 -0.000 0.000 0.289 136 N C 0.887 176.463 175.510 0.110 0.000 1.279 136 N CA -1.051 52.051 53.050 0.087 0.000 0.824 136 N CB 1.611 40.131 38.487 0.055 0.000 1.395 136 N HN 0.509 nan 8.380 nan 0.000 0.526 137 I N 0.291 120.918 120.570 0.095 0.000 2.286 137 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 137 I C 2.168 178.387 176.117 0.171 0.000 1.115 137 I CA 1.106 62.484 61.300 0.131 0.000 1.392 137 I CB -0.126 37.926 38.000 0.086 0.000 1.065 137 I HN 0.435 nan 8.210 nan 0.000 0.418 138 L N -0.162 121.140 121.223 0.130 0.000 2.109 138 L HA -0.174 4.165 4.340 -0.000 0.000 0.207 138 L C 2.058 179.032 176.870 0.173 0.000 1.086 138 L CA 1.116 56.050 54.840 0.157 0.000 0.760 138 L CB -0.642 41.474 42.059 0.096 0.000 0.910 138 L HN 0.248 nan 8.230 nan 0.000 0.437 139 D N -0.456 120.016 120.400 0.120 0.000 2.144 139 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 139 D C 2.116 178.470 176.300 0.089 0.000 0.978 139 D CA 1.450 55.507 54.000 0.094 0.000 0.833 139 D CB -0.057 40.786 40.800 0.073 0.000 0.961 139 D HN 0.238 nan 8.370 nan 0.000 0.470 140 T N 0.182 114.794 114.554 0.097 0.000 2.821 140 T HA -0.150 4.199 4.350 -0.000 0.000 0.267 140 T C 1.650 176.393 174.700 0.072 0.000 1.046 140 T CA 0.538 62.661 62.100 0.039 0.000 1.139 140 T CB -0.219 68.604 68.868 -0.075 0.000 0.871 140 T HN 0.370 nan 8.240 nan 0.000 0.454 141 W N 1.843 123.133 121.300 -0.017 0.000 2.358 141 W HA -0.120 4.540 4.660 -0.001 0.000 0.303 141 W C 2.521 179.050 176.519 0.016 0.000 1.208 141 W CA 1.080 58.422 57.345 -0.005 0.000 1.274 141 W CB -0.312 29.155 29.460 0.012 0.000 1.138 141 W HN 0.296 nan 8.180 nan 0.000 0.515 142 A N 0.821 123.659 122.820 0.031 0.000 1.933 142 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 142 A C 2.106 179.631 177.584 -0.098 0.000 1.175 142 A CA 2.473 54.485 52.037 -0.041 0.000 0.628 142 A CB -1.251 17.770 19.000 0.035 0.000 0.814 142 A HN 0.292 nan 8.150 nan 0.000 0.444 143 A N -0.850 121.925 122.820 -0.074 0.000 1.933 143 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 143 A C 2.179 179.685 177.584 -0.131 0.000 1.175 143 A CA 1.873 53.867 52.037 -0.071 0.000 0.628 143 A CB -0.457 18.526 19.000 -0.027 0.000 0.814 143 A HN 0.446 nan 8.150 nan 0.000 0.444 144 M N -0.505 118.952 119.600 -0.239 0.000 2.175 144 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 144 M C 1.890 177.967 176.300 -0.372 0.000 1.063 144 M CA 1.384 56.488 55.300 -0.327 0.000 1.119 144 M CB -1.349 30.919 32.600 -0.553 0.000 1.377 144 M HN 0.532 nan 8.290 nan 0.000 0.415 145 E N 0.111 120.055 120.200 -0.427 0.000 2.110 145 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 145 E C 1.903 178.481 176.600 -0.035 0.000 0.988 145 E CA 1.162 57.467 56.400 -0.157 0.000 0.804 145 E CB -0.100 29.555 29.700 -0.076 0.000 0.745 145 E HN 0.482 nan 8.360 nan 0.000 0.458 146 E N 0.418 120.575 120.200 -0.072 0.000 2.086 146 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 146 E C 1.828 178.385 176.600 -0.072 0.000 1.012 146 E CA 0.983 57.355 56.400 -0.047 0.000 0.812 146 E CB 0.006 29.675 29.700 -0.051 0.000 0.743 146 E HN 0.058 nan 8.360 nan 0.000 0.453 147 L N -0.228 120.929 121.223 -0.111 0.000 2.079 147 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 147 L C 2.264 179.039 176.870 -0.158 0.000 1.081 147 L CA 1.190 55.951 54.840 -0.132 0.000 0.752 147 L CB -0.852 41.121 42.059 -0.143 0.000 0.896 147 L HN 0.136 nan 8.230 nan 0.000 0.433 148 V N -0.616 119.173 119.914 -0.208 0.000 2.307 148 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 148 V C 2.029 178.008 176.094 -0.192 0.000 1.045 148 V CA 1.635 63.753 62.300 -0.303 0.000 1.024 148 V CB -0.550 30.869 31.823 -0.673 0.000 0.651 148 V HN 0.362 nan 8.190 nan 0.000 0.449 149 D N -0.137 120.219 120.400 -0.073 0.000 2.310 149 D HA -0.121 4.518 4.640 -0.000 0.000 0.212 149 D C 1.993 178.269 176.300 -0.039 0.000 0.965 149 D CA 0.881 54.877 54.000 -0.006 0.000 0.879 149 D CB -0.035 40.799 40.800 0.055 0.000 0.921 149 D HN 0.568 nan 8.370 nan 0.000 0.510 150 E N -0.894 119.267 120.200 -0.064 0.000 2.472 150 E HA 0.217 4.567 4.350 -0.000 0.000 0.196 150 E C 1.244 177.799 176.600 -0.076 0.000 1.033 150 E CA 0.314 56.676 56.400 -0.063 0.000 0.886 150 E CB 0.642 30.305 29.700 -0.062 0.000 0.944 150 E HN 0.226 nan 8.360 nan 0.000 0.492 151 G N 0.846 109.587 108.800 -0.099 0.000 2.175 151 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 151 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 151 G C 0.917 175.761 174.900 -0.093 0.000 0.982 151 G CA 0.264 45.299 45.100 -0.108 0.000 0.641 151 G HN 0.237 nan 8.290 nan 0.000 0.527 152 L N -0.122 121.039 121.223 -0.102 0.000 2.141 152 L HA 0.194 4.534 4.340 -0.000 0.000 0.209 152 L C 1.561 178.368 176.870 -0.105 0.000 1.094 152 L CA 1.882 56.657 54.840 -0.107 0.000 0.763 152 L CB -0.565 41.398 42.059 -0.160 0.000 0.908 152 L HN 0.591 nan 8.230 nan 0.000 0.437 153 V N -5.202 114.633 119.914 -0.132 0.000 3.007 153 V HA 0.401 4.521 4.120 -0.000 0.000 0.311 153 V C 0.401 176.411 176.094 -0.139 0.000 1.120 153 V CA -0.971 61.259 62.300 -0.117 0.000 0.980 153 V CB 2.341 34.072 31.823 -0.153 0.000 1.033 153 V HN -0.090 nan 8.190 nan 0.000 0.429 154 K N 1.624 121.955 120.400 -0.115 0.000 2.166 154 K HA 0.552 4.872 4.320 -0.000 0.000 0.201 154 K C 0.624 177.128 176.600 -0.160 0.000 1.052 154 K CA 1.436 57.629 56.287 -0.157 0.000 0.969 154 K CB 0.504 32.925 32.500 -0.132 0.000 0.761 154 K HN 1.100 nan 8.250 nan 0.000 0.459 155 A N 1.394 124.145 122.820 -0.115 0.000 2.498 155 A HA 0.701 5.021 4.320 -0.000 0.000 0.298 155 A C -0.686 176.871 177.584 -0.044 0.000 1.075 155 A CA -0.880 51.114 52.037 -0.072 0.000 0.714 155 A CB 1.215 20.227 19.000 0.020 0.000 1.299 155 A HN 0.199 nan 8.150 nan 0.000 0.407 156 I N -0.860 119.697 120.570 -0.021 0.000 2.740 156 I HA 0.989 5.159 4.170 -0.000 0.000 0.303 156 I C 0.202 176.431 176.117 0.185 0.000 1.044 156 I CA -0.816 60.491 61.300 0.012 0.000 1.064 156 I CB 2.287 40.155 38.000 -0.219 0.000 1.249 156 I HN 0.842 nan 8.210 nan 0.000 0.433 157 G N 3.817 112.722 108.800 0.175 0.000 2.782 157 G HA2 0.760 4.720 3.960 -0.000 0.000 0.304 157 G HA3 0.760 4.720 3.960 -0.000 0.000 0.304 157 G C -1.223 173.682 174.900 0.009 0.000 1.315 157 G CA -0.863 44.318 45.100 0.136 0.000 0.791 157 G HN 0.967 nan 8.290 nan 0.000 0.519 158 I N -2.913 117.535 120.570 -0.203 0.000 3.074 158 I HA 0.883 5.053 4.170 -0.000 0.000 0.310 158 I C -0.942 175.008 176.117 -0.278 0.000 1.153 158 I CA -1.085 59.922 61.300 -0.490 0.000 0.993 158 I CB 2.237 39.455 38.000 -1.303 0.000 1.237 158 I HN 0.593 nan 8.210 nan 0.000 0.443 159 S N 1.624 117.226 115.700 -0.163 0.000 2.548 159 S HA 0.453 4.923 4.470 -0.000 0.000 0.276 159 S C -0.463 174.185 174.600 0.080 0.000 1.129 159 S CA -0.467 57.716 58.200 -0.029 0.000 0.931 159 S CB 0.837 63.973 63.200 -0.107 0.000 1.068 159 S HN 0.957 nan 8.310 nan 0.000 0.480 160 N N 1.058 119.787 118.700 0.049 0.000 2.735 160 N HA -0.167 4.572 4.740 -0.000 0.000 0.248 160 N C -1.309 174.283 175.510 0.137 0.000 1.083 160 N CA 0.703 53.769 53.050 0.027 0.000 0.703 160 N CB -1.306 36.885 38.487 -0.495 0.000 1.005 160 N HN 0.349 nan 8.380 nan 0.000 0.550 161 F N 1.780 121.684 119.950 -0.075 0.000 2.404 161 F HA 0.280 4.806 4.527 -0.000 0.000 0.345 161 F C 1.416 177.187 175.800 -0.049 0.000 1.110 161 F CA -1.553 56.394 58.000 -0.088 0.000 1.130 161 F CB 0.531 39.476 39.000 -0.091 0.000 1.129 161 F HN 0.091 nan 8.300 nan 0.000 0.500 162 N N 2.724 121.422 118.700 -0.004 0.000 2.347 162 N HA -0.008 4.732 4.740 -0.000 0.000 0.253 162 N C 1.218 176.663 175.510 -0.109 0.000 1.274 162 N CA -0.411 52.627 53.050 -0.020 0.000 0.941 162 N CB 0.415 38.855 38.487 -0.078 0.000 1.200 162 N HN 0.759 nan 8.380 nan 0.000 0.514 163 H N 0.032 118.862 119.070 -0.400 0.000 2.457 163 H HA -0.025 4.531 4.556 -0.000 0.000 0.294 163 H C 1.570 176.557 175.328 -0.567 0.000 1.064 163 H CA 0.989 56.623 56.048 -0.691 0.000 1.330 163 H CB -0.196 28.844 29.762 -1.203 0.000 1.395 163 H HN 0.555 nan 8.280 nan 0.000 0.541 164 L N 0.384 121.012 121.223 -0.992 0.000 2.179 164 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 164 L C 2.826 179.494 176.870 -0.337 0.000 1.096 164 L CA 0.888 55.304 54.840 -0.707 0.000 0.779 164 L CB -0.223 41.487 42.059 -0.582 0.000 0.922 164 L HN 0.258 nan 8.230 nan 0.000 0.443 165 Q N -0.773 118.878 119.800 -0.249 0.000 2.123 165 Q HA -0.132 4.208 4.340 -0.000 0.000 0.199 165 Q C 2.323 178.359 176.000 0.059 0.000 0.966 165 Q CA 1.139 56.876 55.803 -0.110 0.000 0.845 165 Q CB 0.006 28.609 28.738 -0.226 0.000 0.907 165 Q HN 0.338 nan 8.270 nan 0.000 0.439 166 V N 1.212 121.159 119.914 0.055 0.000 2.307 166 V HA -0.237 3.882 4.120 -0.000 0.000 0.245 166 V C 2.169 178.273 176.094 0.017 0.000 1.045 166 V CA 1.616 63.950 62.300 0.057 0.000 1.024 166 V CB -0.537 31.395 31.823 0.181 0.000 0.651 166 V HN 0.309 nan 8.190 nan 0.000 0.449 167 E N -0.300 119.898 120.200 -0.003 0.000 2.065 167 E HA -0.324 4.026 4.350 -0.000 0.000 0.201 167 E C 2.158 178.732 176.600 -0.042 0.000 1.016 167 E CA 2.061 58.463 56.400 0.003 0.000 0.818 167 E CB -0.419 29.223 29.700 -0.096 0.000 0.749 167 E HN 0.541 nan 8.360 nan 0.000 0.453 168 M N 0.114 119.669 119.600 -0.075 0.000 2.089 168 M HA -0.243 4.237 4.480 -0.000 0.000 0.257 168 M C 2.296 178.551 176.300 -0.076 0.000 1.071 168 M CA 1.601 56.862 55.300 -0.065 0.000 1.096 168 M CB -0.196 32.367 32.600 -0.062 0.000 1.330 168 M HN 0.069 nan 8.290 nan 0.000 0.403 169 I N -0.015 120.475 120.570 -0.134 0.000 2.252 169 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 169 I C 2.108 178.103 176.117 -0.203 0.000 1.102 169 I CA 1.087 62.222 61.300 -0.275 0.000 1.385 169 I CB -0.390 37.251 38.000 -0.598 0.000 1.064 169 I HN 0.337 nan 8.210 nan 0.000 0.414 170 L N 0.573 121.714 121.223 -0.136 0.000 2.265 170 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 170 L C 1.502 178.351 176.870 -0.035 0.000 1.117 170 L CA 0.967 55.764 54.840 -0.071 0.000 0.782 170 L CB -0.582 41.463 42.059 -0.024 0.000 0.914 170 L HN 0.356 nan 8.230 nan 0.000 0.441 171 N N -0.268 118.414 118.700 -0.031 0.000 2.236 171 N HA 0.001 4.741 4.740 -0.000 0.000 0.196 171 N C 0.449 175.953 175.510 -0.009 0.000 1.114 171 N CA 0.132 53.174 53.050 -0.014 0.000 0.859 171 N CB 0.213 38.693 38.487 -0.011 0.000 0.982 171 N HN 0.218 nan 8.380 nan 0.000 0.493 172 K N 3.233 123.625 120.400 -0.013 0.000 2.466 172 K HA 0.002 4.322 4.320 -0.000 0.000 0.278 172 K C -2.227 174.386 176.600 0.022 0.000 1.048 172 K CA -0.919 55.377 56.287 0.014 0.000 1.088 172 K CB 0.432 32.955 32.500 0.038 0.000 0.884 172 K HN -0.028 nan 8.250 nan 0.000 0.478 173 P HA -0.018 nan 4.420 nan 0.000 0.263 173 P C 0.383 177.696 177.300 0.022 0.000 1.195 173 P CA 0.727 63.837 63.100 0.016 0.000 0.762 173 P CB 0.571 32.279 31.700 0.014 0.000 0.799 174 G N 2.814 111.621 108.800 0.011 0.000 2.162 174 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 174 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 174 G C 0.164 175.069 174.900 0.007 0.000 0.976 174 G CA -0.360 44.742 45.100 0.003 0.000 0.655 174 G HN 0.604 nan 8.290 nan 0.000 0.533 175 L N 0.215 121.456 121.223 0.031 0.000 2.706 175 L HA 0.045 4.385 4.340 -0.000 0.000 0.282 175 L C 1.503 178.368 176.870 -0.009 0.000 1.219 175 L CA 1.856 56.734 54.840 0.064 0.000 0.935 175 L CB 0.660 42.753 42.059 0.056 0.000 1.204 175 L HN 0.483 nan 8.230 nan 0.000 0.491 176 K N 4.178 124.543 120.400 -0.058 0.000 2.262 176 K HA 0.060 4.380 4.320 -0.000 0.000 0.200 176 K C -0.591 175.697 176.600 -0.520 0.000 1.058 176 K CA 0.316 56.399 56.287 -0.340 0.000 0.974 176 K CB 0.385 32.586 32.500 -0.498 0.000 0.910 176 K HN 0.469 nan 8.250 nan 0.000 0.484 177 Y N 1.779 122.173 120.300 0.156 0.000 2.331 177 Y HA 0.348 4.897 4.550 -0.000 0.000 0.334 177 Y C -0.517 175.587 175.900 0.340 0.000 0.960 177 Y CA -1.136 57.071 58.100 0.178 0.000 1.130 177 Y CB 1.508 40.024 38.460 0.092 0.000 1.164 177 Y HN -0.217 nan 8.280 nan 0.000 0.458 178 K N 4.586 125.185 120.400 0.333 0.000 2.355 178 K HA 0.188 4.508 4.320 -0.000 0.000 0.270 178 K C -2.465 174.316 176.600 0.302 0.000 1.003 178 K CA -1.520 54.901 56.287 0.223 0.000 0.957 178 K CB 0.242 32.803 32.500 0.101 0.000 0.939 178 K HN 0.319 nan 8.250 nan 0.000 0.482 179 P HA -0.062 nan 4.420 nan 0.000 0.264 179 P C -0.551 176.801 177.300 0.087 0.000 1.193 179 P CA 0.234 63.398 63.100 0.107 0.000 0.763 179 P CB 0.967 32.521 31.700 -0.243 0.000 0.810 180 A N 3.295 126.188 122.820 0.122 0.000 2.021 180 A HA 0.163 4.482 4.320 -0.000 0.000 0.216 180 A C 0.633 178.244 177.584 0.044 0.000 1.163 180 A CA 1.230 53.315 52.037 0.081 0.000 0.676 180 A CB 0.039 19.099 19.000 0.100 0.000 0.818 180 A HN 0.430 nan 8.150 nan 0.000 0.453 181 V N -0.173 119.761 119.914 0.033 0.000 2.891 181 V HA 0.269 4.388 4.120 -0.000 0.000 0.304 181 V C -1.130 174.952 176.094 -0.021 0.000 1.171 181 V CA -0.874 61.437 62.300 0.019 0.000 0.943 181 V CB 1.962 33.817 31.823 0.054 0.000 1.037 181 V HN 0.488 nan 8.190 nan 0.000 0.427 182 N N 2.963 121.654 118.700 -0.016 0.000 2.518 182 N HA 0.349 5.089 4.740 -0.000 0.000 0.254 182 N C -0.696 174.826 175.510 0.020 0.000 0.979 182 N CA -0.436 52.599 53.050 -0.025 0.000 0.930 182 N CB 1.360 39.849 38.487 0.002 0.000 1.152 182 N HN 0.799 nan 8.380 nan 0.000 0.505 183 Q N 5.434 125.256 119.800 0.036 0.000 2.314 183 Q HA 0.356 4.696 4.340 -0.000 0.000 0.257 183 Q C -0.674 175.403 176.000 0.128 0.000 0.975 183 Q CA -0.368 55.498 55.803 0.105 0.000 0.933 183 Q CB 0.559 29.381 28.738 0.140 0.000 1.195 183 Q HN 0.649 nan 8.270 nan 0.000 0.426 184 I N -0.414 120.163 120.570 0.012 0.000 3.042 184 I HA 0.551 4.720 4.170 -0.000 0.000 0.310 184 I C -0.600 175.054 176.117 -0.771 0.000 1.117 184 I CA -1.301 59.868 61.300 -0.218 0.000 1.003 184 I CB 1.975 39.913 38.000 -0.105 0.000 1.228 184 I HN 0.479 nan 8.210 nan 0.000 0.443 185 E N 1.806 121.300 120.200 -1.178 0.000 2.384 185 E HA 0.331 4.681 4.350 -0.000 0.000 0.266 185 E C -1.551 174.768 176.600 -0.469 0.000 1.012 185 E CA -0.186 55.578 56.400 -1.060 0.000 0.901 185 E CB 1.110 30.424 29.700 -0.643 0.000 0.967 185 E HN 0.720 nan 8.360 nan 0.000 0.435 186 C N 6.581 125.699 119.300 -0.304 0.000 2.989 186 C HA 0.465 4.925 4.460 -0.000 0.000 0.397 186 C C -1.459 173.482 174.990 -0.082 0.000 1.022 186 C CA -0.362 58.506 59.018 -0.249 0.000 1.232 186 C CB 0.391 28.036 27.740 -0.159 0.000 1.638 186 C HN 0.982 nan 8.230 nan 0.000 0.534 187 H N 2.302 121.454 119.070 0.136 0.000 2.902 187 H HA 0.381 4.936 4.556 -0.000 0.000 0.297 187 H C -2.814 172.670 175.328 0.260 0.000 1.406 187 H CA -1.074 55.097 56.048 0.205 0.000 1.134 187 H CB 0.445 30.294 29.762 0.144 0.000 1.833 187 H HN 0.109 nan 8.280 nan 0.000 0.527 188 P HA -0.089 nan 4.420 nan 0.000 0.226 188 P C 0.495 178.035 177.300 0.400 0.000 1.146 188 P CA 1.326 64.550 63.100 0.206 0.000 0.773 188 P CB -0.097 31.567 31.700 -0.062 0.000 0.772 189 Y N -1.990 118.657 120.300 0.577 0.000 2.478 189 Y HA 0.362 4.912 4.550 -0.000 0.000 0.261 189 Y C 0.962 177.084 175.900 0.369 0.000 1.127 189 Y CA -0.648 57.756 58.100 0.507 0.000 1.288 189 Y CB 0.014 38.861 38.460 0.645 0.000 1.084 189 Y HN -0.148 nan 8.280 nan 0.000 0.530 190 L N 0.448 121.798 121.223 0.212 0.000 2.492 190 L HA 0.299 4.639 4.340 -0.000 0.000 0.259 190 L C 0.808 177.616 176.870 -0.103 0.000 1.229 190 L CA 0.075 54.893 54.840 -0.036 0.000 0.903 190 L CB 0.479 42.380 42.059 -0.264 0.000 1.114 190 L HN 0.055 nan 8.230 nan 0.000 0.494 191 T N -1.767 112.805 114.554 0.030 0.000 3.067 191 T HA 0.030 4.380 4.350 -0.000 0.000 0.261 191 T C 0.640 175.323 174.700 -0.028 0.000 1.110 191 T CA 0.468 62.594 62.100 0.043 0.000 1.113 191 T CB -0.133 68.808 68.868 0.121 0.000 0.917 191 T HN 0.568 nan 8.240 nan 0.000 0.499 192 Q N 0.299 120.076 119.800 -0.038 0.000 2.475 192 Q HA -0.231 4.109 4.340 -0.000 0.000 0.280 192 Q C 0.570 176.538 176.000 -0.053 0.000 1.234 192 Q CA 1.005 56.781 55.803 -0.045 0.000 0.873 192 Q CB -2.001 26.699 28.738 -0.064 0.000 1.256 192 Q HN 0.758 nan 8.270 nan 0.000 0.475 193 E N 0.588 120.749 120.200 -0.065 0.000 2.110 193 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 193 E C 1.745 178.265 176.600 -0.133 0.000 0.988 193 E CA 1.260 57.608 56.400 -0.086 0.000 0.804 193 E CB 0.068 29.724 29.700 -0.074 0.000 0.745 193 E HN 0.356 nan 8.360 nan 0.000 0.458 194 K N 0.260 120.526 120.400 -0.222 0.000 2.025 194 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 194 K C 2.105 178.542 176.600 -0.272 0.000 1.049 194 K CA 0.739 56.743 56.287 -0.473 0.000 0.933 194 K CB -0.088 31.831 32.500 -0.968 0.000 0.714 194 K HN 0.021 nan 8.250 nan 0.000 0.438 195 L N 1.357 122.589 121.223 0.015 0.000 2.109 195 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 195 L C 1.789 178.778 176.870 0.198 0.000 1.086 195 L CA 1.380 56.401 54.840 0.301 0.000 0.760 195 L CB -0.176 42.054 42.059 0.285 0.000 0.910 195 L HN 0.152 nan 8.230 nan 0.000 0.437 196 I N -0.570 120.039 120.570 0.065 0.000 2.179 196 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 196 I C 2.591 178.716 176.117 0.015 0.000 1.088 196 I CA 1.677 62.990 61.300 0.021 0.000 1.357 196 I CB -0.395 37.580 38.000 -0.042 0.000 1.051 196 I HN 0.491 nan 8.210 nan 0.000 0.409 197 Q N 0.727 120.523 119.800 -0.007 0.000 2.061 197 Q HA -0.307 4.033 4.340 -0.000 0.000 0.204 197 Q C 2.390 178.405 176.000 0.024 0.000 0.984 197 Q CA 2.177 57.969 55.803 -0.018 0.000 0.846 197 Q CB -0.480 28.225 28.738 -0.054 0.000 0.902 197 Q HN 0.583 nan 8.270 nan 0.000 0.421 198 Y N 0.613 120.924 120.300 0.018 0.000 2.114 198 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 198 Y C 2.335 178.276 175.900 0.069 0.000 1.143 198 Y CA 1.928 60.084 58.100 0.092 0.000 1.135 198 Y CB -0.677 37.935 38.460 0.254 0.000 0.980 198 Y HN 0.309 nan 8.280 nan 0.000 0.499 199 C N 0.755 120.091 119.300 0.060 0.000 2.440 199 C HA -0.176 4.283 4.460 -0.000 0.000 0.278 199 C C 2.587 177.513 174.990 -0.106 0.000 1.295 199 C CA 1.342 60.340 59.018 -0.034 0.000 1.738 199 C CB -1.135 26.658 27.740 0.089 0.000 1.987 199 C HN 0.639 nan 8.230 nan 0.000 0.492 200 Q N 0.952 120.708 119.800 -0.072 0.000 2.167 200 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 200 Q C 2.351 178.291 176.000 -0.100 0.000 0.970 200 Q CA 1.797 57.555 55.803 -0.075 0.000 0.855 200 Q CB -0.306 28.398 28.738 -0.058 0.000 0.911 200 Q HN 0.849 nan 8.270 nan 0.000 0.438 201 S N 0.307 115.926 115.700 -0.135 0.000 2.474 201 S HA -0.026 4.443 4.470 -0.000 0.000 0.235 201 S C 1.495 175.995 174.600 -0.166 0.000 0.997 201 S CA 0.600 58.718 58.200 -0.137 0.000 0.949 201 S CB 0.141 63.260 63.200 -0.135 0.000 0.766 201 S HN 0.112 nan 8.310 nan 0.000 0.517 202 K N 0.676 120.942 120.400 -0.225 0.000 2.372 202 K HA 0.298 4.618 4.320 -0.000 0.000 0.200 202 K C 1.206 177.738 176.600 -0.114 0.000 1.022 202 K CA 0.521 56.689 56.287 -0.198 0.000 1.125 202 K CB 0.018 32.337 32.500 -0.302 0.000 0.855 202 K HN 0.544 nan 8.250 nan 0.000 0.524 203 G N 2.127 110.872 108.800 -0.091 0.000 2.147 203 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 203 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 203 G C 0.050 174.925 174.900 -0.042 0.000 1.005 203 G CA -0.055 45.012 45.100 -0.055 0.000 0.713 203 G HN 0.306 nan 8.290 nan 0.000 0.515 204 I N 0.991 121.529 120.570 -0.054 0.000 2.321 204 I HA 0.317 4.486 4.170 -0.000 0.000 0.291 204 I C 0.913 177.015 176.117 -0.025 0.000 0.998 204 I CA -1.074 60.207 61.300 -0.033 0.000 1.227 204 I CB 1.586 39.565 38.000 -0.035 0.000 1.368 204 I HN -0.131 nan 8.210 nan 0.000 0.466 205 V N 7.554 127.459 119.914 -0.015 0.000 2.655 205 V HA 0.060 4.180 4.120 -0.000 0.000 0.300 205 V C 0.367 176.458 176.094 -0.006 0.000 1.044 205 V CA -0.237 62.053 62.300 -0.017 0.000 1.095 205 V CB 1.380 33.191 31.823 -0.020 0.000 0.952 205 V HN 0.380 nan 8.190 nan 0.000 0.485 206 V N 4.501 124.409 119.914 -0.011 0.000 2.427 206 V HA 0.363 4.483 4.120 -0.000 0.000 0.286 206 V C 0.340 176.437 176.094 0.005 0.000 1.034 206 V CA -0.277 62.022 62.300 -0.002 0.000 0.893 206 V CB 1.906 33.719 31.823 -0.016 0.000 0.982 206 V HN 0.985 nan 8.190 nan 0.000 0.452 207 T N 4.559 119.134 114.554 0.035 0.000 2.758 207 T HA 0.577 4.927 4.350 -0.000 0.000 0.285 207 T C 0.154 174.892 174.700 0.064 0.000 0.981 207 T CA -0.239 61.903 62.100 0.071 0.000 0.965 207 T CB 1.372 70.320 68.868 0.134 0.000 0.927 207 T HN 0.865 nan 8.240 nan 0.000 0.448 208 A N 4.032 126.880 122.820 0.045 0.000 2.347 208 A HA 0.577 4.897 4.320 -0.000 0.000 0.287 208 A C -0.289 177.383 177.584 0.148 0.000 1.199 208 A CA -0.503 51.550 52.037 0.028 0.000 0.851 208 A CB -0.409 18.594 19.000 0.005 0.000 1.118 208 A HN 0.820 nan 8.150 nan 0.000 0.525 209 Y N 0.692 121.054 120.300 0.103 0.000 2.568 209 Y HA 0.606 5.156 4.550 -0.000 0.000 0.327 209 Y C 0.546 176.564 175.900 0.197 0.000 1.163 209 Y CA -1.511 56.677 58.100 0.146 0.000 1.219 209 Y CB 0.490 39.040 38.460 0.151 0.000 1.308 209 Y HN 0.738 nan 8.280 nan 0.000 0.503 210 S N 1.585 117.646 115.700 0.600 0.000 3.631 210 S HA -0.126 4.344 4.470 -0.000 0.000 0.366 210 S C -1.749 173.059 174.600 0.346 0.000 0.993 210 S CA 0.620 59.098 58.200 0.463 0.000 1.167 210 S CB -1.229 62.325 63.200 0.590 0.000 0.909 210 S HN 0.845 nan 8.310 nan 0.000 0.478 211 P HA -0.031 nan 4.420 nan 0.000 0.222 211 P C 0.973 178.382 177.300 0.181 0.000 1.147 211 P CA 0.874 64.110 63.100 0.228 0.000 0.790 211 P CB 0.002 31.804 31.700 0.170 0.000 0.780 212 L N -2.030 119.271 121.223 0.130 0.000 2.607 212 L HA 0.372 4.712 4.340 -0.000 0.000 0.228 212 L C 1.536 178.423 176.870 0.028 0.000 1.123 212 L CA 0.537 55.416 54.840 0.066 0.000 0.890 212 L CB -0.700 41.392 42.059 0.055 0.000 1.103 212 L HN 0.075 nan 8.230 nan 0.000 0.468 213 G N -0.354 108.459 108.800 0.022 0.000 2.176 213 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.253 213 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.253 213 G C 0.521 175.484 174.900 0.105 0.000 0.979 213 G CA 0.249 45.350 45.100 0.001 0.000 0.641 213 G HN 0.282 nan 8.290 nan 0.000 0.530 214 S N -0.154 115.598 115.700 0.086 0.000 3.608 214 S HA -0.136 4.334 4.470 -0.000 0.000 0.382 214 S C -0.072 174.504 174.600 -0.040 0.000 0.945 214 S CA 1.152 59.367 58.200 0.024 0.000 1.256 214 S CB -0.377 62.879 63.200 0.093 0.000 0.913 214 S HN 0.667 nan 8.310 nan 0.000 0.518 215 P HA -0.055 nan 4.420 nan 0.000 0.225 215 P C 0.762 177.993 177.300 -0.115 0.000 1.148 215 P CA 1.374 64.453 63.100 -0.035 0.000 0.779 215 P CB -0.138 31.549 31.700 -0.022 0.000 0.780 216 D N -0.386 119.895 120.400 -0.199 0.000 2.342 216 D HA -0.038 4.602 4.640 -0.000 0.000 0.221 216 D C 0.655 176.682 176.300 -0.456 0.000 1.101 216 D CA -0.372 53.458 54.000 -0.284 0.000 0.837 216 D CB -0.715 39.914 40.800 -0.286 0.000 0.938 216 D HN 0.229 nan 8.370 nan 0.000 0.508 217 R N 1.066 121.250 120.500 -0.526 0.000 2.537 217 R HA 0.069 4.409 4.340 -0.000 0.000 0.281 217 R C -1.617 174.237 176.300 -0.744 0.000 0.988 217 R CA -0.666 54.924 56.100 -0.851 0.000 1.077 217 R CB -0.229 29.510 30.300 -0.936 0.000 0.932 217 R HN -0.124 nan 8.270 nan 0.000 0.409 218 P HA -0.106 nan 4.420 nan 0.000 0.226 218 P C 0.119 177.390 177.300 -0.047 0.000 1.153 218 P CA 0.955 63.901 63.100 -0.256 0.000 0.777 218 P CB -0.101 31.567 31.700 -0.053 0.000 0.794 219 W N -1.031 120.324 121.300 0.090 0.000 3.316 219 W HA 0.656 5.316 4.660 -0.000 0.000 0.327 219 W C 0.202 176.782 176.519 0.101 0.000 1.232 219 W CA -0.738 56.661 57.345 0.091 0.000 1.805 219 W CB -1.204 28.320 29.460 0.106 0.000 1.090 219 W HN -0.158 nan 8.180 nan 0.000 0.654 220 A N 2.086 124.914 122.820 0.014 0.000 2.587 220 A HA 0.241 4.561 4.320 -0.000 0.000 0.235 220 A C 0.047 177.711 177.584 0.134 0.000 1.044 220 A CA 0.330 52.416 52.037 0.081 0.000 0.754 220 A CB 0.084 19.077 19.000 -0.013 0.000 0.968 220 A HN 0.220 nan 8.150 nan 0.000 0.509 221 K N 2.602 123.103 120.400 0.169 0.000 2.259 221 K HA 0.523 4.842 4.320 -0.000 0.000 0.252 221 K C -1.876 174.777 176.600 0.088 0.000 0.936 221 K CA -2.222 54.142 56.287 0.127 0.000 0.810 221 K CB 1.664 34.253 32.500 0.149 0.000 1.143 221 K HN 0.318 nan 8.250 nan 0.000 0.427 222 P HA -0.109 nan 4.420 nan 0.000 0.222 222 P C -0.221 177.087 177.300 0.015 0.000 1.147 222 P CA 1.123 64.240 63.100 0.029 0.000 0.790 222 P CB 0.474 32.186 31.700 0.020 0.000 0.780 223 E N -0.203 120.009 120.200 0.020 0.000 2.208 223 E HA -0.049 4.300 4.350 -0.000 0.000 0.193 223 E C 0.555 177.136 176.600 -0.031 0.000 0.988 223 E CA 0.367 56.764 56.400 -0.005 0.000 0.828 223 E CB -0.865 28.837 29.700 0.004 0.000 0.763 223 E HN 0.278 nan 8.360 nan 0.000 0.478 224 D N 2.454 122.857 120.400 0.006 0.000 2.506 224 D HA -0.017 4.622 4.640 -0.000 0.000 0.234 224 D C -1.993 174.213 176.300 -0.156 0.000 1.143 224 D CA -0.805 53.179 54.000 -0.026 0.000 0.871 224 D CB 0.105 41.001 40.800 0.160 0.000 1.190 224 D HN 0.042 nan 8.370 nan 0.000 0.459 225 P HA 0.016 nan 4.420 nan 0.000 0.267 225 P C -0.647 176.515 177.300 -0.230 0.000 1.200 225 P CA -0.248 62.594 63.100 -0.430 0.000 0.772 225 P CB 0.750 31.933 31.700 -0.862 0.000 0.855 226 S N 1.839 117.509 115.700 -0.050 0.000 2.659 226 S HA 0.291 4.761 4.470 -0.000 0.000 0.312 226 S C 1.171 175.801 174.600 0.051 0.000 1.114 226 S CA -0.769 57.444 58.200 0.022 0.000 1.063 226 S CB 0.236 63.435 63.200 -0.001 0.000 0.996 226 S HN 0.326 nan 8.310 nan 0.000 0.478 227 L N 4.551 125.770 121.223 -0.006 0.000 2.046 227 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 227 L C 2.011 178.832 176.870 -0.081 0.000 1.077 227 L CA 1.340 56.082 54.840 -0.162 0.000 0.747 227 L CB -0.289 41.614 42.059 -0.259 0.000 0.896 227 L HN 0.675 nan 8.230 nan 0.000 0.432 228 L N -0.769 120.431 121.223 -0.039 0.000 2.456 228 L HA -0.149 4.191 4.340 -0.000 0.000 0.224 228 L C 1.759 178.615 176.870 -0.023 0.000 1.148 228 L CA 0.561 55.386 54.840 -0.025 0.000 0.825 228 L CB -0.086 41.966 42.059 -0.012 0.000 0.937 228 L HN 0.202 nan 8.230 nan 0.000 0.450 229 E N -1.210 118.976 120.200 -0.023 0.000 2.562 229 E HA 0.024 4.374 4.350 -0.000 0.000 0.214 229 E C 0.026 176.608 176.600 -0.029 0.000 0.979 229 E CA -0.132 56.254 56.400 -0.023 0.000 1.002 229 E CB 0.242 29.930 29.700 -0.020 0.000 1.048 229 E HN 0.076 nan 8.360 nan 0.000 0.488 230 D N 1.226 121.607 120.400 -0.032 0.000 2.412 230 D HA -0.033 4.606 4.640 -0.000 0.000 0.257 230 D C -1.525 174.738 176.300 -0.061 0.000 1.217 230 D CA -1.383 52.589 54.000 -0.047 0.000 0.897 230 D CB 1.383 42.152 40.800 -0.052 0.000 1.132 230 D HN 0.037 nan 8.370 nan 0.000 0.493 231 P HA -0.089 nan 4.420 nan 0.000 0.223 231 P C 1.050 178.324 177.300 -0.044 0.000 1.151 231 P CA 0.702 63.773 63.100 -0.047 0.000 0.787 231 P CB 0.395 32.068 31.700 -0.045 0.000 0.788 232 R N -0.509 119.941 120.500 -0.082 0.000 2.115 232 R HA 0.093 4.432 4.340 -0.000 0.000 0.226 232 R C 2.420 178.741 176.300 0.036 0.000 1.100 232 R CA 0.935 57.005 56.100 -0.050 0.000 0.980 232 R CB -0.491 29.667 30.300 -0.236 0.000 0.875 232 R HN 0.256 nan 8.270 nan 0.000 0.445 233 I N 0.415 120.986 120.570 0.001 0.000 2.703 233 I HA -0.127 4.043 4.170 -0.000 0.000 0.259 233 I C 1.804 177.936 176.117 0.024 0.000 1.151 233 I CA 0.830 62.154 61.300 0.040 0.000 1.470 233 I CB -0.031 37.966 38.000 -0.004 0.000 1.112 233 I HN 0.029 nan 8.210 nan 0.000 0.437 234 K N 1.263 121.664 120.400 0.002 0.000 2.152 234 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 234 K C 2.241 178.847 176.600 0.010 0.000 1.048 234 K CA 1.514 57.801 56.287 0.000 0.000 0.933 234 K CB -0.194 32.299 32.500 -0.011 0.000 0.721 234 K HN 0.306 nan 8.250 nan 0.000 0.447 235 A N 1.254 124.084 122.820 0.017 0.000 1.898 235 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 235 A C 2.083 179.686 177.584 0.031 0.000 1.181 235 A CA 1.159 53.206 52.037 0.017 0.000 0.620 235 A CB -0.498 18.515 19.000 0.022 0.000 0.819 235 A HN 0.162 nan 8.150 nan 0.000 0.442 236 I N -0.178 120.431 120.570 0.066 0.000 2.226 236 I HA -0.285 3.884 4.170 -0.000 0.000 0.245 236 I C 2.969 179.185 176.117 0.166 0.000 1.100 236 I CA 1.037 62.408 61.300 0.119 0.000 1.374 236 I CB -0.390 37.692 38.000 0.136 0.000 1.057 236 I HN 0.369 nan 8.210 nan 0.000 0.413 237 A N 0.878 123.757 122.820 0.098 0.000 1.877 237 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 237 A C 2.561 180.159 177.584 0.023 0.000 1.186 237 A CA 1.899 53.973 52.037 0.062 0.000 0.620 237 A CB -0.830 18.179 19.000 0.015 0.000 0.822 237 A HN 0.431 nan 8.150 nan 0.000 0.443 238 A N -0.211 122.609 122.820 0.001 0.000 1.933 238 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 238 A C 2.099 179.651 177.584 -0.053 0.000 1.175 238 A CA 2.066 54.087 52.037 -0.026 0.000 0.628 238 A CB -0.458 18.528 19.000 -0.023 0.000 0.814 238 A HN 0.583 nan 8.150 nan 0.000 0.444 239 K N -1.147 119.205 120.400 -0.079 0.000 2.147 239 K HA -0.187 4.132 4.320 -0.000 0.000 0.205 239 K C 1.363 177.785 176.600 -0.297 0.000 1.049 239 K CA 1.600 57.771 56.287 -0.193 0.000 0.936 239 K CB -0.208 32.140 32.500 -0.252 0.000 0.722 239 K HN 0.645 nan 8.250 nan 0.000 0.446 240 H N 0.248 119.292 119.070 -0.044 0.000 2.551 240 H HA 0.133 4.689 4.556 -0.000 0.000 0.271 240 H C -0.125 175.110 175.328 -0.155 0.000 0.984 240 H CA 0.128 56.127 56.048 -0.082 0.000 1.164 240 H CB 0.318 30.022 29.762 -0.097 0.000 1.437 240 H HN 0.274 nan 8.280 nan 0.000 0.550 241 N N 1.843 120.512 118.700 -0.052 0.000 2.727 241 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 241 N C -0.399 175.034 175.510 -0.128 0.000 1.048 241 N CA 0.885 53.891 53.050 -0.073 0.000 0.714 241 N CB -0.388 38.064 38.487 -0.058 0.000 0.959 241 N HN 0.393 nan 8.380 nan 0.000 0.544 242 K N -0.391 119.912 120.400 -0.161 0.000 2.378 242 K HA 0.496 4.816 4.320 -0.000 0.000 0.244 242 K C 0.855 177.384 176.600 -0.118 0.000 1.039 242 K CA -0.455 55.695 56.287 -0.229 0.000 0.863 242 K CB 0.726 32.916 32.500 -0.517 0.000 1.326 242 K HN 0.172 nan 8.250 nan 0.000 0.460 243 T N -2.694 111.805 114.554 -0.091 0.000 2.849 243 T HA 0.073 4.423 4.350 -0.000 0.000 0.284 243 T C 1.423 176.109 174.700 -0.022 0.000 1.004 243 T CA 0.080 62.156 62.100 -0.040 0.000 1.021 243 T CB 0.745 69.602 68.868 -0.020 0.000 1.013 243 T HN 0.651 nan 8.240 nan 0.000 0.527 244 T N -1.354 113.195 114.554 -0.007 0.000 2.951 244 T HA 0.036 4.386 4.350 -0.000 0.000 0.268 244 T C 2.202 176.911 174.700 0.015 0.000 1.073 244 T CA 0.839 62.941 62.100 0.003 0.000 1.134 244 T CB -0.824 68.041 68.868 -0.005 0.000 0.884 244 T HN 0.804 nan 8.240 nan 0.000 0.479 245 A N 1.501 124.331 122.820 0.018 0.000 1.898 245 A HA -0.050 4.269 4.320 -0.000 0.000 0.216 245 A C 2.455 180.071 177.584 0.054 0.000 1.181 245 A CA 1.491 53.549 52.037 0.035 0.000 0.620 245 A CB -0.795 18.226 19.000 0.035 0.000 0.819 245 A HN 0.633 nan 8.150 nan 0.000 0.442 246 Q N -0.569 119.261 119.800 0.049 0.000 2.124 246 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 246 Q C 2.070 178.180 176.000 0.184 0.000 0.977 246 Q CA 1.498 57.353 55.803 0.087 0.000 0.850 246 Q CB -0.287 28.466 28.738 0.025 0.000 0.901 246 Q HN 0.480 nan 8.270 nan 0.000 0.429 247 V N 0.837 120.837 119.914 0.144 0.000 2.427 247 V HA -0.228 3.891 4.120 -0.000 0.000 0.248 247 V C 2.018 178.189 176.094 0.127 0.000 1.051 247 V CA 1.424 63.832 62.300 0.180 0.000 1.048 247 V CB -0.308 31.577 31.823 0.102 0.000 0.666 247 V HN 0.371 nan 8.190 nan 0.000 0.456 248 L N -0.950 120.328 121.223 0.092 0.000 2.291 248 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 248 L C 2.133 179.087 176.870 0.141 0.000 1.120 248 L CA 1.219 56.123 54.840 0.107 0.000 0.799 248 L CB -0.263 41.838 42.059 0.069 0.000 0.925 248 L HN 0.304 nan 8.230 nan 0.000 0.446 249 I N -0.927 119.699 120.570 0.094 0.000 2.584 249 I HA -0.151 4.019 4.170 -0.000 0.000 0.255 249 I C 2.619 178.726 176.117 -0.017 0.000 1.145 249 I CA 0.396 61.722 61.300 0.044 0.000 1.462 249 I CB -0.076 37.932 38.000 0.012 0.000 1.102 249 I HN 0.113 nan 8.210 nan 0.000 0.433 250 R N 1.123 121.613 120.500 -0.016 0.000 2.115 250 R HA -0.174 4.166 4.340 -0.000 0.000 0.230 250 R C 2.138 178.401 176.300 -0.061 0.000 1.111 250 R CA 1.387 57.394 56.100 -0.155 0.000 0.976 250 R CB -0.764 29.354 30.300 -0.304 0.000 0.870 250 R HN 0.267 nan 8.270 nan 0.000 0.445 251 F N 2.368 122.254 119.950 -0.107 0.000 2.069 251 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 251 F C -1.011 174.743 175.800 -0.078 0.000 1.113 251 F CA 1.182 59.133 58.000 -0.082 0.000 1.214 251 F CB -0.941 38.039 39.000 -0.033 0.000 0.978 251 F HN 0.093 nan 8.300 nan 0.000 0.474 252 P HA -0.151 nan 4.420 nan 0.000 0.220 252 P C 2.000 179.168 177.300 -0.220 0.000 1.152 252 P CA 1.744 64.655 63.100 -0.316 0.000 0.812 252 P CB -0.326 31.285 31.700 -0.148 0.000 0.792 253 M N -0.446 119.054 119.600 -0.166 0.000 2.108 253 M HA -0.183 4.296 4.480 -0.000 0.000 0.261 253 M C 2.215 178.417 176.300 -0.163 0.000 1.066 253 M CA 1.895 57.099 55.300 -0.160 0.000 1.107 253 M CB -0.828 31.650 32.600 -0.203 0.000 1.356 253 M HN -0.011 nan 8.290 nan 0.000 0.406 254 Q N -0.321 119.372 119.800 -0.178 0.000 2.472 254 Q HA -0.026 4.313 4.340 -0.000 0.000 0.208 254 Q C 1.044 176.949 176.000 -0.159 0.000 0.958 254 Q CA 0.487 56.198 55.803 -0.154 0.000 0.932 254 Q CB 0.152 28.811 28.738 -0.132 0.000 1.007 254 Q HN 0.495 nan 8.270 nan 0.000 0.508 255 R N 0.635 121.006 120.500 -0.215 0.000 2.426 255 R HA 0.119 4.459 4.340 -0.000 0.000 0.263 255 R C -0.189 176.019 176.300 -0.153 0.000 0.961 255 R CA -0.144 55.830 56.100 -0.210 0.000 1.086 255 R CB 0.225 30.334 30.300 -0.319 0.000 1.186 255 R HN 0.147 nan 8.270 nan 0.000 0.537 256 N N 1.007 119.631 118.700 -0.128 0.000 2.735 256 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 256 N C -0.778 174.678 175.510 -0.089 0.000 1.083 256 N CA 1.003 53.995 53.050 -0.096 0.000 0.703 256 N CB -1.211 37.229 38.487 -0.079 0.000 1.005 256 N HN 0.309 nan 8.380 nan 0.000 0.550 257 L N -0.073 121.088 121.223 -0.104 0.000 2.334 257 L HA 0.520 4.860 4.340 -0.000 0.000 0.275 257 L C 0.925 177.765 176.870 -0.050 0.000 1.036 257 L CA -1.039 53.754 54.840 -0.079 0.000 0.807 257 L CB 1.451 43.447 42.059 -0.104 0.000 1.231 257 L HN -0.257 nan 8.230 nan 0.000 0.438 258 V N 2.678 122.585 119.914 -0.013 0.000 2.583 258 V HA 0.276 4.396 4.120 -0.000 0.000 0.287 258 V C 0.068 176.192 176.094 0.050 0.000 1.051 258 V CA -0.284 62.036 62.300 0.034 0.000 1.010 258 V CB 1.864 33.730 31.823 0.072 0.000 0.988 258 V HN 0.497 nan 8.190 nan 0.000 0.478 259 V N 6.780 126.726 119.914 0.053 0.000 2.709 259 V HA 0.639 4.758 4.120 -0.000 0.000 0.308 259 V C -0.376 175.758 176.094 0.065 0.000 1.062 259 V CA -0.596 61.739 62.300 0.058 0.000 0.901 259 V CB 1.990 33.827 31.823 0.025 0.000 1.003 259 V HN 0.794 nan 8.190 nan 0.000 0.425 260 I N 4.435 125.062 120.570 0.094 0.000 2.956 260 I HA 0.533 4.703 4.170 -0.000 0.000 0.311 260 I C -2.552 173.636 176.117 0.119 0.000 1.436 260 I CA -1.778 59.567 61.300 0.074 0.000 0.872 260 I CB 1.227 39.259 38.000 0.054 0.000 2.099 260 I HN 0.384 nan 8.210 nan 0.000 0.624 261 P HA -0.027 nan 4.420 nan 0.000 0.266 261 P C -0.603 176.753 177.300 0.094 0.000 1.195 261 P CA 0.154 63.328 63.100 0.122 0.000 0.768 261 P CB 1.157 32.934 31.700 0.128 0.000 0.838 262 K N 2.179 122.616 120.400 0.061 0.000 2.183 262 K HA 0.444 4.764 4.320 -0.000 0.000 0.274 262 K C -0.929 175.661 176.600 -0.016 0.000 1.009 262 K CA -0.372 55.921 56.287 0.009 0.000 0.888 262 K CB 0.865 33.353 32.500 -0.020 0.000 1.078 262 K HN 0.484 nan 8.250 nan 0.000 0.459 263 S N 2.319 117.996 115.700 -0.038 0.000 2.537 263 S HA 0.340 4.810 4.470 -0.000 0.000 0.270 263 S C -0.268 174.292 174.600 -0.066 0.000 1.142 263 S CA -0.577 57.596 58.200 -0.045 0.000 0.870 263 S CB 1.202 64.394 63.200 -0.014 0.000 1.112 263 S HN 0.419 nan 8.310 nan 0.000 0.466 264 V N 0.914 120.791 119.914 -0.062 0.000 3.319 264 V HA 0.481 4.601 4.120 -0.000 0.000 0.317 264 V C 0.133 176.200 176.094 -0.046 0.000 1.411 264 V CA -0.060 62.204 62.300 -0.059 0.000 1.112 264 V CB 0.049 31.835 31.823 -0.061 0.000 1.031 264 V HN 0.676 nan 8.190 nan 0.000 0.448 265 T N 3.024 117.556 114.554 -0.037 0.000 2.772 265 T HA 0.442 4.792 4.350 -0.000 0.000 0.288 265 T C -1.931 172.762 174.700 -0.012 0.000 0.994 265 T CA -0.884 61.202 62.100 -0.023 0.000 0.951 265 T CB 1.923 70.781 68.868 -0.017 0.000 0.933 265 T HN 0.104 nan 8.240 nan 0.000 0.447 266 P HA -0.169 nan 4.420 nan 0.000 0.216 266 P C 1.696 179.007 177.300 0.019 0.000 1.150 266 P CA 0.891 63.990 63.100 -0.002 0.000 0.837 266 P CB 0.262 31.959 31.700 -0.005 0.000 0.786 267 E N 0.014 120.226 120.200 0.020 0.000 2.208 267 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 267 E C 1.851 178.481 176.600 0.049 0.000 0.988 267 E CA 0.973 57.393 56.400 0.033 0.000 0.828 267 E CB -0.581 29.133 29.700 0.022 0.000 0.763 267 E HN 0.292 nan 8.360 nan 0.000 0.478 268 R N 0.380 120.905 120.500 0.042 0.000 2.100 268 R HA 0.180 4.519 4.340 -0.000 0.000 0.220 268 R C 2.666 179.024 176.300 0.098 0.000 1.091 268 R CA 0.824 56.958 56.100 0.057 0.000 0.986 268 R CB -0.242 30.077 30.300 0.032 0.000 0.888 268 R HN 0.150 nan 8.270 nan 0.000 0.444 269 I N 1.023 121.641 120.570 0.079 0.000 2.208 269 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 269 I C 2.596 178.876 176.117 0.271 0.000 1.097 269 I CA 1.456 62.829 61.300 0.121 0.000 1.363 269 I CB -0.385 37.607 38.000 -0.012 0.000 1.051 269 I HN 0.202 nan 8.210 nan 0.000 0.413 270 A N 0.224 123.153 122.820 0.182 0.000 1.873 270 A HA -0.263 4.057 4.320 -0.000 0.000 0.215 270 A C 2.332 180.054 177.584 0.230 0.000 1.186 270 A CA 1.856 54.013 52.037 0.199 0.000 0.616 270 A CB -0.676 18.392 19.000 0.114 0.000 0.823 270 A HN 0.510 nan 8.150 nan 0.000 0.442 271 E N 0.017 120.315 120.200 0.163 0.000 2.085 271 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 271 E C 1.379 178.072 176.600 0.155 0.000 0.994 271 E CA 1.485 57.965 56.400 0.132 0.000 0.801 271 E CB -0.193 29.557 29.700 0.084 0.000 0.743 271 E HN 0.530 nan 8.360 nan 0.000 0.453 272 N N -0.218 118.599 118.700 0.196 0.000 2.453 272 N HA -0.118 4.621 4.740 -0.000 0.000 0.183 272 N C 1.184 176.800 175.510 0.177 0.000 1.041 272 N CA 0.579 53.743 53.050 0.189 0.000 0.900 272 N CB -0.280 38.353 38.487 0.244 0.000 0.961 272 N HN 0.249 nan 8.380 nan 0.000 0.443 273 F N 1.350 121.346 119.950 0.077 0.000 2.512 273 F HA 0.144 4.671 4.527 -0.000 0.000 0.296 273 F C 0.645 176.491 175.800 0.077 0.000 1.110 273 F CA 0.426 58.418 58.000 -0.013 0.000 1.446 273 F CB 0.268 39.262 39.000 -0.011 0.000 1.092 273 F HN -0.215 nan 8.300 nan 0.000 0.554 274 K N 1.390 121.874 120.400 0.141 0.000 2.737 274 K HA 0.155 4.475 4.320 -0.000 0.000 0.251 274 K C 0.448 177.071 176.600 0.037 0.000 1.280 274 K CA 0.198 56.546 56.287 0.102 0.000 1.219 274 K CB 0.074 32.660 32.500 0.144 0.000 1.587 274 K HN 0.241 nan 8.250 nan 0.000 0.279 275 V N -3.065 116.741 119.914 -0.182 0.000 3.398 275 V HA 0.171 4.291 4.120 -0.000 0.000 0.298 275 V C 0.722 176.539 176.094 -0.461 0.000 1.496 275 V CA -0.126 62.057 62.300 -0.194 0.000 1.044 275 V CB -0.576 31.033 31.823 -0.356 0.000 0.880 275 V HN 0.252 nan 8.190 nan 0.000 0.443 276 F N 2.656 122.524 119.950 -0.137 0.000 2.776 276 F HA 0.249 4.775 4.527 -0.000 0.000 0.300 276 F C 1.711 177.466 175.800 -0.076 0.000 1.116 276 F CA 0.625 58.526 58.000 -0.165 0.000 1.375 276 F CB 0.095 38.966 39.000 -0.216 0.000 1.109 276 F HN 0.400 nan 8.300 nan 0.000 0.585 277 D N -0.335 120.164 120.400 0.165 0.000 2.340 277 D HA 0.068 4.708 4.640 -0.000 0.000 0.217 277 D C 0.126 176.566 176.300 0.234 0.000 1.081 277 D CA 0.070 54.178 54.000 0.179 0.000 0.842 277 D CB -0.560 40.344 40.800 0.173 0.000 0.934 277 D HN 0.233 nan 8.370 nan 0.000 0.511 278 F N -1.391 118.541 119.950 -0.031 0.000 2.685 278 F HA 0.729 5.255 4.527 -0.000 0.000 0.315 278 F C -1.494 174.257 175.800 -0.081 0.000 1.126 278 F CA -1.446 56.529 58.000 -0.040 0.000 0.950 278 F CB 1.434 40.408 39.000 -0.042 0.000 1.360 278 F HN -0.222 nan 8.300 nan 0.000 0.469 279 E N 1.944 122.019 120.200 -0.209 0.000 2.263 279 E HA 0.459 4.809 4.350 -0.000 0.000 0.268 279 E C -1.673 174.790 176.600 -0.228 0.000 0.884 279 E CA -0.771 55.455 56.400 -0.289 0.000 0.766 279 E CB 2.069 31.709 29.700 -0.100 0.000 1.196 279 E HN 0.783 nan 8.360 nan 0.000 0.416 280 L N 3.075 124.116 121.223 -0.304 0.000 2.416 280 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 280 L C 0.890 177.743 176.870 -0.027 0.000 1.161 280 L CA -0.154 54.585 54.840 -0.169 0.000 0.845 280 L CB 0.820 42.815 42.059 -0.107 0.000 1.119 280 L HN 0.563 nan 8.230 nan 0.000 0.464 281 S N 0.806 116.551 115.700 0.075 0.000 2.596 281 S HA 0.041 4.511 4.470 -0.000 0.000 0.260 281 S C 1.239 175.863 174.600 0.040 0.000 1.336 281 S CA -0.181 58.060 58.200 0.069 0.000 0.993 281 S CB 1.232 64.494 63.200 0.105 0.000 0.923 281 S HN 0.737 nan 8.310 nan 0.000 0.567 282 S N -0.243 115.473 115.700 0.027 0.000 2.428 282 S HA -0.176 4.293 4.470 -0.000 0.000 0.230 282 S C 1.865 176.476 174.600 0.018 0.000 1.014 282 S CA 0.941 59.151 58.200 0.017 0.000 0.957 282 S CB -0.756 62.448 63.200 0.007 0.000 0.784 282 S HN 0.832 nan 8.310 nan 0.000 0.499 283 Q N 1.281 121.094 119.800 0.022 0.000 2.050 283 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 283 Q C 1.334 177.338 176.000 0.008 0.000 0.980 283 Q CA 1.877 57.688 55.803 0.014 0.000 0.840 283 Q CB -0.275 28.476 28.738 0.020 0.000 0.898 283 Q HN 0.511 nan 8.270 nan 0.000 0.424 284 D N 0.075 120.497 120.400 0.036 0.000 2.116 284 D HA -0.201 4.438 4.640 -0.000 0.000 0.193 284 D C 1.956 178.244 176.300 -0.020 0.000 0.998 284 D CA 1.284 55.301 54.000 0.030 0.000 0.836 284 D CB -0.139 40.720 40.800 0.098 0.000 0.951 284 D HN 0.335 nan 8.370 nan 0.000 0.449 285 M N 0.506 120.124 119.600 0.030 0.000 2.067 285 M HA -0.110 4.370 4.480 -0.000 0.000 0.260 285 M C 2.318 178.652 176.300 0.056 0.000 1.069 285 M CA 1.260 56.621 55.300 0.101 0.000 1.117 285 M CB -1.458 31.206 32.600 0.107 0.000 1.334 285 M HN -0.031 nan 8.290 nan 0.000 0.407 286 T N 0.549 115.106 114.554 0.005 0.000 2.759 286 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 286 T C 1.827 176.458 174.700 -0.115 0.000 1.042 286 T CA 1.947 64.030 62.100 -0.028 0.000 1.140 286 T CB -0.367 68.487 68.868 -0.023 0.000 0.864 286 T HN 0.426 nan 8.240 nan 0.000 0.455 287 T N 2.398 116.851 114.554 -0.168 0.000 2.674 287 T HA 0.041 4.391 4.350 -0.000 0.000 0.265 287 T C 2.001 176.261 174.700 -0.733 0.000 1.039 287 T CA 0.909 62.804 62.100 -0.340 0.000 1.150 287 T CB -0.490 68.243 68.868 -0.223 0.000 0.864 287 T HN 0.257 nan 8.240 nan 0.000 0.427 288 L N 0.451 121.322 121.223 -0.586 0.000 2.079 288 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 288 L C 2.379 178.972 176.870 -0.462 0.000 1.081 288 L CA 0.617 55.020 54.840 -0.727 0.000 0.752 288 L CB -0.569 40.926 42.059 -0.940 0.000 0.896 288 L HN 0.201 nan 8.230 nan 0.000 0.433 289 L N -0.103 121.023 121.223 -0.162 0.000 2.131 289 L HA -0.169 4.170 4.340 -0.000 0.000 0.210 289 L C 2.830 179.691 176.870 -0.016 0.000 1.092 289 L CA 2.069 56.941 54.840 0.053 0.000 0.759 289 L CB -1.199 40.914 42.059 0.089 0.000 0.903 289 L HN 0.407 nan 8.230 nan 0.000 0.435 290 S N -1.925 113.686 115.700 -0.148 0.000 2.547 290 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 290 S C 1.599 176.259 174.600 0.100 0.000 0.980 290 S CA 0.384 58.550 58.200 -0.057 0.000 0.941 290 S CB -0.527 62.615 63.200 -0.097 0.000 0.763 290 S HN 0.400 nan 8.310 nan 0.000 0.532 291 Y N 1.977 122.331 120.300 0.089 0.000 2.490 291 Y HA 0.385 4.934 4.550 -0.000 0.000 0.281 291 Y C 0.915 176.953 175.900 0.229 0.000 1.174 291 Y CA -1.690 56.500 58.100 0.150 0.000 1.295 291 Y CB -1.452 37.109 38.460 0.169 0.000 1.062 291 Y HN 0.361 nan 8.280 nan 0.000 0.522 292 N N 2.278 121.162 118.700 0.307 0.000 2.412 292 N HA -0.066 4.673 4.740 -0.000 0.000 0.258 292 N C 0.926 176.571 175.510 0.225 0.000 1.236 292 N CA 0.252 53.469 53.050 0.278 0.000 0.882 292 N CB 0.417 39.010 38.487 0.177 0.000 1.066 292 N HN 0.403 nan 8.380 nan 0.000 0.465 293 R N 1.825 122.469 120.500 0.240 0.000 2.590 293 R HA 0.230 4.570 4.340 -0.000 0.000 0.410 293 R C -0.463 175.948 176.300 0.185 0.000 1.010 293 R CA -0.529 55.657 56.100 0.143 0.000 1.155 293 R CB -0.403 29.897 30.300 -0.000 0.000 1.455 293 R HN 0.439 nan 8.270 nan 0.000 0.567 294 N N 0.929 119.754 118.700 0.208 0.000 2.725 294 N HA -0.215 4.525 4.740 -0.000 0.000 0.251 294 N C -1.480 174.182 175.510 0.254 0.000 1.031 294 N CA 1.397 54.553 53.050 0.178 0.000 0.720 294 N CB -1.123 37.435 38.487 0.118 0.000 0.930 294 N HN 0.550 nan 8.380 nan 0.000 0.543 295 W N 1.638 123.026 121.300 0.148 0.000 2.314 295 W HA 0.375 5.035 4.660 -0.000 0.000 0.310 295 W C -0.041 176.629 176.519 0.252 0.000 1.075 295 W CA -0.798 56.658 57.345 0.185 0.000 1.253 295 W CB 0.599 30.181 29.460 0.204 0.000 1.238 295 W HN -0.024 nan 8.180 nan 0.000 0.440 296 R N 5.268 125.607 120.500 -0.268 0.000 2.338 296 R HA 0.324 4.664 4.340 -0.000 0.000 0.317 296 R C 0.642 176.636 176.300 -0.510 0.000 0.968 296 R CA -0.728 55.175 56.100 -0.328 0.000 0.849 296 R CB 1.781 31.944 30.300 -0.228 0.000 1.128 296 R HN 0.450 nan 8.270 nan 0.000 0.448 297 V N 1.193 120.880 119.914 -0.378 0.000 2.295 297 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 297 V C 0.702 177.054 176.094 0.429 0.000 1.049 297 V CA 1.342 63.651 62.300 0.016 0.000 1.024 297 V CB 0.025 31.951 31.823 0.173 0.000 0.648 297 V HN 0.806 nan 8.190 nan 0.000 0.447 298 C N 0.805 120.333 119.300 0.381 0.000 2.250 298 C HA 0.735 5.195 4.460 -0.000 0.000 0.319 298 C C 1.136 176.356 174.990 0.383 0.000 1.124 298 C CA -0.373 58.927 59.018 0.470 0.000 1.527 298 C CB -0.151 28.015 27.740 0.711 0.000 2.001 298 C HN 0.504 nan 8.230 nan 0.000 0.435 299 A N 2.655 125.592 122.820 0.196 0.000 2.431 299 A HA 0.371 4.691 4.320 -0.000 0.000 0.239 299 A C 0.988 178.788 177.584 0.359 0.000 1.230 299 A CA -0.024 52.200 52.037 0.311 0.000 0.928 299 A CB -0.079 19.006 19.000 0.143 0.000 1.006 299 A HN 0.928 nan 8.150 nan 0.000 0.520 300 L N 0.275 121.543 121.223 0.075 0.000 3.795 300 L HA -0.180 4.160 4.340 -0.000 0.000 0.489 300 L C 0.349 177.208 176.870 -0.019 0.000 1.259 300 L CA -0.261 54.498 54.840 -0.135 0.000 0.765 300 L CB -0.792 41.003 42.059 -0.440 0.000 1.519 300 L HN 0.313 nan 8.230 nan 0.000 0.842 301 L N 0.145 121.302 121.223 -0.109 0.000 2.362 301 L HA -0.080 4.260 4.340 -0.000 0.000 0.219 301 L C 2.510 179.291 176.870 -0.148 0.000 1.134 301 L CA 2.137 56.907 54.840 -0.116 0.000 0.807 301 L CB -0.879 41.100 42.059 -0.133 0.000 0.927 301 L HN 0.773 nan 8.230 nan 0.000 0.447 302 S N -3.045 112.568 115.700 -0.145 0.000 2.561 302 S HA -0.069 4.401 4.470 -0.000 0.000 0.225 302 S C 1.411 175.946 174.600 -0.109 0.000 0.977 302 S CA 0.159 58.284 58.200 -0.125 0.000 0.926 302 S CB -0.535 62.585 63.200 -0.133 0.000 0.769 302 S HN 0.410 nan 8.310 nan 0.000 0.533 303 C N 1.433 120.664 119.300 -0.114 0.000 2.863 303 C HA 0.430 4.890 4.460 -0.000 0.000 0.284 303 C C 2.104 176.936 174.990 -0.264 0.000 1.426 303 C CA -0.120 58.849 59.018 -0.081 0.000 1.782 303 C CB -1.427 26.327 27.740 0.022 0.000 2.554 303 C HN 0.675 nan 8.230 nan 0.000 0.566 304 T N 0.962 115.219 114.554 -0.494 0.000 3.051 304 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 304 T C 1.625 176.145 174.700 -0.301 0.000 1.127 304 T CA 2.006 63.584 62.100 -0.869 0.000 1.107 304 T CB -0.119 68.430 68.868 -0.531 0.000 0.898 304 T HN 0.684 nan 8.240 nan 0.000 0.517 305 S N -0.631 114.994 115.700 -0.125 0.000 2.578 305 S HA 0.209 4.679 4.470 -0.000 0.000 0.231 305 S C 0.375 175.002 174.600 0.045 0.000 0.994 305 S CA -0.725 57.467 58.200 -0.013 0.000 0.956 305 S CB -0.314 62.858 63.200 -0.047 0.000 0.870 305 S HN 0.585 nan 8.310 nan 0.000 0.494 306 H N 3.470 122.530 119.070 -0.016 0.000 2.897 306 H HA 0.118 4.674 4.556 -0.000 0.000 0.347 306 H C 1.421 176.782 175.328 0.055 0.000 1.068 306 H CA 1.038 57.098 56.048 0.020 0.000 1.426 306 H CB 1.065 30.856 29.762 0.048 0.000 1.410 306 H HN 0.479 nan 8.280 nan 0.000 0.597 307 K N 2.972 123.357 120.400 -0.025 0.000 2.281 307 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 307 K C 0.002 176.705 176.600 0.173 0.000 1.046 307 K CA 1.768 58.085 56.287 0.050 0.000 0.938 307 K CB 0.328 32.790 32.500 -0.063 0.000 0.737 307 K HN 0.436 nan 8.250 nan 0.000 0.458 308 D N 0.024 120.659 120.400 0.392 0.000 2.462 308 D HA 0.004 4.643 4.640 -0.000 0.000 0.221 308 D C -0.731 175.557 176.300 -0.020 0.000 1.173 308 D CA -0.387 53.689 54.000 0.126 0.000 0.831 308 D CB -0.082 40.753 40.800 0.058 0.000 1.001 308 D HN 0.156 nan 8.370 nan 0.000 0.499 309 Y N 3.509 123.778 120.300 -0.052 0.000 2.721 309 Y HA 0.022 4.572 4.550 -0.000 0.000 0.329 309 Y C -1.295 174.410 175.900 -0.324 0.000 1.211 309 Y CA -1.111 56.856 58.100 -0.222 0.000 1.512 309 Y CB 0.995 39.353 38.460 -0.170 0.000 1.249 309 Y HN -0.055 nan 8.280 nan 0.000 0.549 310 P HA -0.037 nan 4.420 nan 0.000 0.240 310 P C 0.070 176.995 177.300 -0.624 0.000 1.190 310 P CA 0.938 63.529 63.100 -0.848 0.000 0.781 310 P CB 0.257 31.371 31.700 -0.977 0.000 0.931 311 F N -1.429 118.063 119.950 -0.764 0.000 2.684 311 F HA 0.272 4.798 4.527 -0.000 0.000 0.298 311 F C 1.751 177.472 175.800 -0.131 0.000 1.120 311 F CA -0.672 57.093 58.000 -0.392 0.000 1.332 311 F CB -1.108 37.669 39.000 -0.372 0.000 0.986 311 F HN 0.035 nan 8.300 nan 0.000 0.524 312 H N -1.407 117.805 119.070 0.237 0.000 2.465 312 H HA 0.072 4.628 4.556 -0.000 0.000 0.289 312 H C 0.854 176.261 175.328 0.132 0.000 1.022 312 H CA 0.221 56.398 56.048 0.215 0.000 1.340 312 H CB 0.381 30.258 29.762 0.191 0.000 1.437 312 H HN -0.088 nan 8.280 nan 0.000 0.539 313 E N 1.818 122.126 120.200 0.179 0.000 2.415 313 E HA -0.061 4.289 4.350 -0.000 0.000 0.262 313 E C 0.116 176.802 176.600 0.142 0.000 1.038 313 E CA 0.109 56.573 56.400 0.108 0.000 0.921 313 E CB 0.534 30.237 29.700 0.004 0.000 0.950 313 E HN 0.421 nan 8.360 nan 0.000 0.438 314 E N 2.923 123.215 120.200 0.154 0.000 2.351 314 E HA 0.077 4.427 4.350 -0.000 0.000 0.266 314 E C 0.043 176.829 176.600 0.311 0.000 1.031 314 E CA -0.134 56.403 56.400 0.230 0.000 0.911 314 E CB -0.049 29.803 29.700 0.255 0.000 0.986 314 E HN 0.427 nan 8.360 nan 0.000 0.446 315 F N 0.000 119.982 119.950 0.054 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 58.025 58.000 0.041 0.000 1.383 315 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574