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 3d7l_1_E DATA FIRST_RESID 0 DATA SEQUENCE AXKILLIGAS GTLGSAVKER LEKKAEVITA GRHSGDVTVD ITNIDSIKKX DATA SEQUENCE YEQVGKVDAI VSATGSATFS PLTELTPEKN AVTISSKLGG QINLVLLGID DATA SEQUENCE SLNDKGSFTL TTGIXXEDPI VQGASAAXAN GAVTAFAKSA AIEXPRGIRI DATA SEQUENCE NTVSPNVLEE SWDKLEPFFE GFLPVPAAKV ARAFEKSVFG AQTGESYQVY 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.604 177.584 0.034 0.000 1.274 0 A CA 0.000 52.055 52.037 0.030 0.000 0.836 0 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 I N 4.459 125.031 120.570 0.002 0.000 2.406 3 I HA 0.368 4.538 4.170 0.000 0.000 0.290 3 I C -0.778 175.343 176.117 0.007 0.000 0.999 3 I CA -1.255 60.041 61.300 -0.007 0.000 1.124 3 I CB 1.574 39.576 38.000 0.003 0.000 1.289 3 I HN 0.443 nan 8.210 nan 0.000 0.441 4 L N 7.871 129.101 121.223 0.012 0.000 2.265 4 L HA 0.492 4.832 4.340 0.000 0.000 0.288 4 L C -1.055 175.829 176.870 0.023 0.000 1.058 4 L CA -0.201 54.651 54.840 0.020 0.000 0.809 4 L CB 1.128 43.211 42.059 0.041 0.000 1.179 4 L HN 0.521 nan 8.230 nan 0.000 0.429 5 L N 6.932 128.159 121.223 0.007 0.000 2.319 5 L HA 0.610 4.950 4.340 0.000 0.000 0.281 5 L C -0.991 175.871 176.870 -0.013 0.000 1.005 5 L CA -0.079 54.761 54.840 -0.000 0.000 0.828 5 L CB 1.106 43.154 42.059 -0.017 0.000 1.227 5 L HN 0.566 nan 8.230 nan 0.000 0.415 6 I N 5.590 126.159 120.570 -0.002 0.000 2.336 6 I HA 0.592 4.762 4.170 0.000 0.000 0.292 6 I C 1.076 177.184 176.117 -0.016 0.000 0.991 6 I CA -0.078 61.214 61.300 -0.013 0.000 1.227 6 I CB 1.531 39.529 38.000 -0.003 0.000 1.366 6 I HN 0.837 nan 8.210 nan 0.000 0.466 7 G N 4.065 112.851 108.800 -0.024 0.000 2.134 7 G HA2 -0.239 3.721 3.960 0.000 0.000 0.209 7 G HA3 -0.239 3.721 3.960 0.000 0.000 0.209 7 G C 0.974 175.851 174.900 -0.037 0.000 0.993 7 G CA 0.172 45.258 45.100 -0.024 0.000 0.669 7 G HN 0.848 nan 8.290 nan 0.000 0.519 8 A N 0.585 123.382 122.820 -0.038 0.000 2.032 8 A HA 0.126 4.446 4.320 0.000 0.000 0.221 8 A C 2.563 180.128 177.584 -0.031 0.000 1.165 8 A CA 2.771 54.783 52.037 -0.042 0.000 0.645 8 A CB -0.541 18.440 19.000 -0.032 0.000 0.807 8 A HN 1.833 nan 8.150 nan 0.000 0.453 9 S N -1.041 114.648 115.700 -0.019 0.000 2.593 9 S HA 0.364 4.834 4.470 0.000 0.000 0.217 9 S C 1.031 175.625 174.600 -0.010 0.000 0.966 9 S CA 0.285 58.479 58.200 -0.010 0.000 0.914 9 S CB -0.454 62.747 63.200 0.002 0.000 0.776 9 S HN 0.683 nan 8.310 nan 0.000 0.523 10 G N 0.672 109.463 108.800 -0.015 0.000 2.557 10 G HA2 0.420 4.380 3.960 0.000 0.000 0.292 10 G HA3 0.420 4.380 3.960 0.000 0.000 0.292 10 G C 0.674 175.563 174.900 -0.018 0.000 1.237 10 G CA -0.063 45.030 45.100 -0.012 0.000 0.978 10 G HN 0.217 nan 8.290 nan 0.000 0.498 11 T N 0.315 114.863 114.554 -0.011 0.000 2.674 11 T HA -0.181 4.169 4.350 0.000 0.000 0.265 11 T C 2.361 177.050 174.700 -0.018 0.000 1.039 11 T CA 1.413 63.508 62.100 -0.008 0.000 1.150 11 T CB -0.314 68.556 68.868 0.004 0.000 0.864 11 T HN 0.188 nan 8.240 nan 0.000 0.427 12 L N 1.524 122.735 121.223 -0.021 0.000 2.005 12 L HA 0.158 4.498 4.340 0.000 0.000 0.207 12 L C 2.673 179.465 176.870 -0.130 0.000 1.072 12 L CA 2.136 56.947 54.840 -0.048 0.000 0.744 12 L CB -1.392 40.660 42.059 -0.012 0.000 0.895 12 L HN 0.314 nan 8.230 nan 0.000 0.433 13 G N -1.131 107.596 108.800 -0.122 0.000 2.469 13 G HA2 -0.349 3.611 3.960 0.000 0.000 0.219 13 G HA3 -0.349 3.611 3.960 0.000 0.000 0.219 13 G C 1.583 176.415 174.900 -0.113 0.000 1.150 13 G CA 1.365 46.377 45.100 -0.146 0.000 0.763 13 G HN 0.598 nan 8.290 nan 0.000 0.561 14 S N 1.091 116.749 115.700 -0.070 0.000 2.402 14 S HA 0.220 4.690 4.470 0.000 0.000 0.229 14 S C 2.596 177.167 174.600 -0.049 0.000 1.021 14 S CA 1.320 59.491 58.200 -0.049 0.000 0.974 14 S CB -0.385 62.798 63.200 -0.028 0.000 0.800 14 S HN 0.607 nan 8.310 nan 0.000 0.484 15 A N 1.699 124.487 122.820 -0.053 0.000 1.902 15 A HA 0.057 4.377 4.320 0.000 0.000 0.217 15 A C 2.394 179.945 177.584 -0.055 0.000 1.181 15 A CA 1.610 53.624 52.037 -0.040 0.000 0.623 15 A CB -1.109 17.877 19.000 -0.024 0.000 0.818 15 A HN 0.418 nan 8.150 nan 0.000 0.443 16 V N 0.106 119.944 119.914 -0.126 0.000 2.343 16 V HA -0.264 3.856 4.120 0.000 0.000 0.247 16 V C 2.535 178.585 176.094 -0.073 0.000 1.051 16 V CA 2.385 64.586 62.300 -0.165 0.000 1.036 16 V CB -0.612 30.945 31.823 -0.443 0.000 0.654 16 V HN 0.658 nan 8.190 nan 0.000 0.451 17 K N 0.016 120.375 120.400 -0.069 0.000 2.026 17 K HA -0.270 4.050 4.320 0.000 0.000 0.208 17 K C 2.228 178.823 176.600 -0.008 0.000 1.048 17 K CA 2.041 58.311 56.287 -0.029 0.000 0.929 17 K CB -0.150 32.331 32.500 -0.031 0.000 0.713 17 K HN 0.538 nan 8.250 nan 0.000 0.439 18 E N 0.245 120.436 120.200 -0.014 0.000 2.130 18 E HA -0.224 4.126 4.350 0.000 0.000 0.196 18 E C 2.042 178.643 176.600 0.002 0.000 0.998 18 E CA 1.364 57.761 56.400 -0.006 0.000 0.806 18 E CB 0.161 29.856 29.700 -0.009 0.000 0.738 18 E HN 0.229 nan 8.360 nan 0.000 0.459 19 R N -0.272 120.234 120.500 0.010 0.000 2.057 19 R HA -0.030 4.310 4.340 0.000 0.000 0.229 19 R C 2.578 178.900 176.300 0.036 0.000 1.136 19 R CA 1.197 57.310 56.100 0.021 0.000 0.952 19 R CB -0.285 30.040 30.300 0.042 0.000 0.848 19 R HN 0.264 nan 8.270 nan 0.000 0.430 20 L N 1.284 122.551 121.223 0.074 0.000 2.141 20 L HA -0.133 4.207 4.340 0.000 0.000 0.209 20 L C 2.335 179.265 176.870 0.100 0.000 1.094 20 L CA 1.124 56.049 54.840 0.141 0.000 0.763 20 L CB -0.509 41.650 42.059 0.166 0.000 0.908 20 L HN 0.344 nan 8.230 nan 0.000 0.437 21 E N 0.421 120.652 120.200 0.052 0.000 2.409 21 E HA -0.236 4.114 4.350 0.000 0.000 0.198 21 E C 1.701 178.314 176.600 0.022 0.000 1.024 21 E CA 0.830 57.253 56.400 0.037 0.000 0.861 21 E CB -0.096 29.616 29.700 0.020 0.000 0.788 21 E HN 0.345 nan 8.360 nan 0.000 0.521 22 K N 0.696 121.099 120.400 0.005 0.000 2.366 22 K HA 0.017 4.337 4.320 0.000 0.000 0.198 22 K C 1.197 177.773 176.600 -0.039 0.000 1.044 22 K CA 0.923 57.197 56.287 -0.021 0.000 0.973 22 K CB 0.326 32.803 32.500 -0.038 0.000 0.767 22 K HN 0.093 nan 8.250 nan 0.000 0.475 23 K N -1.505 118.877 120.400 -0.030 0.000 2.440 23 K HA 0.353 4.673 4.320 0.000 0.000 0.207 23 K C -0.330 176.322 176.600 0.085 0.000 1.112 23 K CA -0.135 56.113 56.287 -0.066 0.000 1.036 23 K CB 1.819 34.104 32.500 -0.357 0.000 0.935 23 K HN 0.009 nan 8.250 nan 0.000 0.564 24 A N 1.162 124.054 122.820 0.120 0.000 2.599 24 A HA 0.348 4.668 4.320 0.000 0.000 0.290 24 A C -1.710 175.922 177.584 0.080 0.000 1.101 24 A CA -0.671 51.449 52.037 0.138 0.000 0.674 24 A CB 1.219 20.352 19.000 0.221 0.000 1.277 24 A HN 0.077 nan 8.150 nan 0.000 0.419 25 E N 0.606 120.843 120.200 0.061 0.000 2.194 25 E HA 0.480 4.830 4.350 0.000 0.000 0.284 25 E C -1.243 175.379 176.600 0.037 0.000 1.035 25 E CA -0.218 56.206 56.400 0.039 0.000 0.836 25 E CB 0.847 30.564 29.700 0.029 0.000 1.070 25 E HN 0.375 nan 8.360 nan 0.000 0.401 26 V N 6.491 126.423 119.914 0.030 0.000 2.370 26 V HA 0.228 4.348 4.120 0.000 0.000 0.283 26 V C 0.056 176.157 176.094 0.012 0.000 1.023 26 V CA -0.768 61.545 62.300 0.023 0.000 0.857 26 V CB 1.264 33.101 31.823 0.023 0.000 0.985 26 V HN 0.621 nan 8.190 nan 0.000 0.443 27 I N 4.849 125.423 120.570 0.008 0.000 2.315 27 I HA 0.288 4.458 4.170 0.000 0.000 0.291 27 I C 0.777 176.890 176.117 -0.006 0.000 1.006 27 I CA 0.028 61.328 61.300 0.001 0.000 1.265 27 I CB 1.461 39.462 38.000 0.001 0.000 1.387 27 I HN 0.710 nan 8.210 nan 0.000 0.475 28 T N 3.291 117.839 114.554 -0.010 0.000 2.845 28 T HA 0.810 5.160 4.350 0.000 0.000 0.288 28 T C -0.146 174.538 174.700 -0.026 0.000 0.980 28 T CA -0.729 61.360 62.100 -0.017 0.000 1.071 28 T CB 1.916 70.775 68.868 -0.015 0.000 0.941 28 T HN 0.714 nan 8.240 nan 0.000 0.487 29 A N 1.863 124.663 122.820 -0.035 0.000 2.393 29 A HA 0.975 5.295 4.320 0.000 0.000 0.306 29 A C 0.094 177.650 177.584 -0.047 0.000 1.050 29 A CA -0.502 51.505 52.037 -0.050 0.000 0.724 29 A CB 1.693 20.647 19.000 -0.076 0.000 1.248 29 A HN 1.453 nan 8.150 nan 0.000 0.424 30 G N 0.025 108.794 108.800 -0.052 0.000 2.645 30 G HA2 0.462 4.422 3.960 0.000 0.000 0.292 30 G HA3 0.462 4.422 3.960 0.000 0.000 0.292 30 G C 0.207 175.054 174.900 -0.089 0.000 1.415 30 G CA -0.241 44.829 45.100 -0.050 0.000 0.785 30 G HN 0.805 nan 8.290 nan 0.000 0.483 31 R N -1.158 119.272 120.500 -0.116 0.000 2.075 31 R HA 0.056 4.396 4.340 0.000 0.000 0.232 31 R C 1.383 177.409 176.300 -0.458 0.000 1.126 31 R CA 2.258 58.179 56.100 -0.298 0.000 0.963 31 R CB -0.274 29.837 30.300 -0.316 0.000 0.858 31 R HN 0.675 nan 8.270 nan 0.000 0.435 32 H N -1.935 117.125 119.070 -0.017 0.000 3.398 32 H HA 0.351 4.907 4.556 0.000 0.000 0.260 32 H C -0.625 174.695 175.328 -0.015 0.000 1.189 32 H CA 0.206 56.245 56.048 -0.015 0.000 1.145 32 H CB 0.951 30.705 29.762 -0.013 0.000 1.599 32 H HN 0.219 nan 8.280 nan 0.000 0.615 33 S N -0.699 115.043 115.700 0.070 0.000 2.656 33 S HA 0.804 5.274 4.470 0.000 0.000 0.273 33 S C -0.015 174.589 174.600 0.006 0.000 1.168 33 S CA -0.379 57.843 58.200 0.037 0.000 0.817 33 S CB 2.589 65.812 63.200 0.038 0.000 1.146 33 S HN 0.593 nan 8.310 nan 0.000 0.475 34 G N 0.424 109.224 108.800 0.001 0.000 2.440 34 G HA2 0.101 4.061 3.960 0.000 0.000 0.684 34 G HA3 0.101 4.061 3.960 0.000 0.000 0.684 34 G C -0.401 174.493 174.900 -0.010 0.000 1.309 34 G CA -0.084 45.010 45.100 -0.010 0.000 0.931 34 G HN 0.628 nan 8.290 nan 0.000 0.612 35 D N -1.254 119.139 120.400 -0.012 0.000 2.182 35 D HA -0.010 4.630 4.640 0.000 0.000 0.201 35 D C 1.306 177.596 176.300 -0.016 0.000 0.986 35 D CA 2.041 56.034 54.000 -0.011 0.000 0.847 35 D CB 0.205 41.000 40.800 -0.009 0.000 0.942 35 D HN 0.403 nan 8.370 nan 0.000 0.467 36 V N -0.405 119.493 119.914 -0.027 0.000 3.007 36 V HA 0.237 4.357 4.120 0.000 0.000 0.311 36 V C -0.091 175.973 176.094 -0.049 0.000 1.120 36 V CA -0.767 61.510 62.300 -0.037 0.000 0.980 36 V CB 2.541 34.335 31.823 -0.048 0.000 1.033 36 V HN -0.211 nan 8.190 nan 0.000 0.429 37 T N 2.634 117.155 114.554 -0.055 0.000 2.795 37 T HA 0.664 5.014 4.350 0.000 0.000 0.282 37 T C -0.952 173.693 174.700 -0.093 0.000 0.980 37 T CA -0.209 61.848 62.100 -0.071 0.000 1.012 37 T CB 1.364 70.197 68.868 -0.057 0.000 0.936 37 T HN 0.544 nan 8.240 nan 0.000 0.457 38 V N 3.371 123.217 119.914 -0.113 0.000 2.851 38 V HA 0.474 4.594 4.120 0.000 0.000 0.307 38 V C -1.688 174.332 176.094 -0.123 0.000 1.129 38 V CA -0.901 61.329 62.300 -0.116 0.000 0.932 38 V CB 2.363 34.107 31.823 -0.131 0.000 1.024 38 V HN 0.856 nan 8.190 nan 0.000 0.426 39 D N 5.160 125.498 120.400 -0.104 0.000 2.443 39 D HA 0.275 4.915 4.640 0.000 0.000 0.221 39 D C 1.282 177.544 176.300 -0.064 0.000 1.097 39 D CA -0.328 53.616 54.000 -0.093 0.000 0.865 39 D CB 1.152 41.904 40.800 -0.081 0.000 1.034 39 D HN 0.635 nan 8.370 nan 0.000 0.511 40 I N 1.308 121.844 120.570 -0.057 0.000 2.850 40 I HA -0.118 4.052 4.170 0.000 0.000 0.266 40 I C 1.407 177.506 176.117 -0.029 0.000 1.257 40 I CA 1.182 62.459 61.300 -0.038 0.000 1.465 40 I CB -0.498 37.485 38.000 -0.028 0.000 1.091 40 I HN 0.270 nan 8.210 nan 0.000 0.467 41 T N -1.938 112.598 114.554 -0.029 0.000 3.129 41 T HA 0.086 4.436 4.350 0.000 0.000 0.251 41 T C 0.471 175.159 174.700 -0.020 0.000 1.117 41 T CA -0.096 61.991 62.100 -0.023 0.000 1.034 41 T CB -0.843 68.014 68.868 -0.018 0.000 0.968 41 T HN 0.546 nan 8.240 nan 0.000 0.526 42 N N -0.075 118.611 118.700 -0.022 0.000 2.483 42 N HA 0.462 5.202 4.740 0.000 0.000 0.267 42 N C 0.717 176.222 175.510 -0.009 0.000 0.998 42 N CA -0.556 52.484 53.050 -0.017 0.000 0.918 42 N CB 0.927 39.401 38.487 -0.021 0.000 1.215 42 N HN 0.011 nan 8.380 nan 0.000 0.500 43 I N 1.933 122.502 120.570 -0.002 0.000 2.194 43 I HA -0.293 3.877 4.170 0.000 0.000 0.246 43 I C 1.267 177.396 176.117 0.020 0.000 1.093 43 I CA 1.162 62.469 61.300 0.012 0.000 1.355 43 I CB -0.018 37.987 38.000 0.010 0.000 1.046 43 I HN 0.643 nan 8.210 nan 0.000 0.413 44 D N -0.031 120.376 120.400 0.011 0.000 2.104 44 D HA -0.191 4.449 4.640 0.000 0.000 0.194 44 D C 2.329 178.633 176.300 0.006 0.000 0.994 44 D CA 1.541 55.548 54.000 0.012 0.000 0.830 44 D CB -0.301 40.502 40.800 0.006 0.000 0.959 44 D HN 0.159 nan 8.370 nan 0.000 0.452 45 S N -0.404 115.291 115.700 -0.009 0.000 2.370 45 S HA -0.113 4.357 4.470 0.000 0.000 0.226 45 S C 2.109 176.686 174.600 -0.039 0.000 1.033 45 S CA 0.702 58.885 58.200 -0.028 0.000 1.011 45 S CB -0.275 62.900 63.200 -0.042 0.000 0.852 45 S HN 0.190 nan 8.310 nan 0.000 0.457 46 I N 1.044 121.600 120.570 -0.024 0.000 2.179 46 I HA -0.209 3.961 4.170 0.000 0.000 0.242 46 I C 2.628 178.769 176.117 0.039 0.000 1.088 46 I CA 1.387 62.669 61.300 -0.030 0.000 1.357 46 I CB -0.357 37.670 38.000 0.044 0.000 1.051 46 I HN 0.276 nan 8.210 nan 0.000 0.409 47 K N 1.250 121.711 120.400 0.102 0.000 2.032 47 K HA -0.183 4.137 4.320 0.000 0.000 0.209 47 K C 1.069 177.731 176.600 0.104 0.000 1.048 47 K CA 1.183 57.557 56.287 0.146 0.000 0.927 47 K CB -0.243 32.312 32.500 0.091 0.000 0.712 47 K HN 0.429 nan 8.250 nan 0.000 0.441 51 E N 1.090 121.383 120.200 0.155 0.000 2.023 51 E HA -0.252 4.098 4.350 0.000 0.000 0.196 51 E C 1.606 178.241 176.600 0.059 0.000 1.003 51 E CA 1.928 58.382 56.400 0.089 0.000 0.809 51 E CB -0.096 29.641 29.700 0.062 0.000 0.755 51 E HN 0.493 nan 8.360 nan 0.000 0.449 52 Q N 0.061 119.883 119.800 0.036 0.000 2.152 52 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 52 Q C 2.293 178.307 176.000 0.023 0.000 0.985 52 Q CA 1.481 57.295 55.803 0.018 0.000 0.863 52 Q CB 0.013 28.749 28.738 -0.003 0.000 0.904 52 Q HN 0.190 nan 8.270 nan 0.000 0.422 53 V N -0.760 119.176 119.914 0.036 0.000 2.446 53 V HA 0.013 4.133 4.120 0.000 0.000 0.244 53 V C 1.260 177.387 176.094 0.055 0.000 1.039 53 V CA 1.242 63.566 62.300 0.040 0.000 1.045 53 V CB -0.669 31.180 31.823 0.042 0.000 0.681 53 V HN 0.666 nan 8.190 nan 0.000 0.459 54 G N 0.430 109.276 108.800 0.078 0.000 2.542 54 G HA2 -0.190 3.770 3.960 0.000 0.000 0.235 54 G HA3 -0.190 3.770 3.960 0.000 0.000 0.235 54 G C -0.349 174.586 174.900 0.059 0.000 1.286 54 G CA -0.368 44.767 45.100 0.059 0.000 0.904 54 G HN 0.256 nan 8.290 nan 0.000 0.577 55 K N 0.616 121.034 120.400 0.029 0.000 2.249 55 K HA 0.565 4.885 4.320 0.000 0.000 0.280 55 K C 0.662 177.266 176.600 0.006 0.000 1.033 55 K CA 0.297 56.590 56.287 0.010 0.000 0.946 55 K CB 1.337 33.834 32.500 -0.005 0.000 1.005 55 K HN 1.446 nan 8.250 nan 0.000 0.469 56 V N -1.573 118.335 119.914 -0.011 0.000 3.167 56 V HA 0.378 4.498 4.120 0.000 0.000 0.310 56 V C 0.339 176.395 176.094 -0.063 0.000 1.207 56 V CA -0.758 61.528 62.300 -0.023 0.000 1.059 56 V CB 2.025 33.846 31.823 -0.004 0.000 1.079 56 V HN 0.610 nan 8.190 nan 0.000 0.446 57 D N 0.835 121.193 120.400 -0.071 0.000 2.301 57 D HA 0.417 5.057 4.640 0.000 0.000 0.206 57 D C 0.608 176.815 176.300 -0.155 0.000 0.979 57 D CA 1.641 55.579 54.000 -0.104 0.000 0.874 57 D CB 1.255 42.004 40.800 -0.086 0.000 0.968 57 D HN 0.968 nan 8.370 nan 0.000 0.510 58 A N 0.556 123.289 122.820 -0.145 0.000 2.517 58 A HA 0.599 4.919 4.320 0.000 0.000 0.297 58 A C -1.254 176.265 177.584 -0.109 0.000 1.050 58 A CA -0.570 51.368 52.037 -0.165 0.000 0.694 58 A CB 1.347 20.252 19.000 -0.159 0.000 1.277 58 A HN -0.001 nan 8.150 nan 0.000 0.400 59 I N 2.058 122.551 120.570 -0.128 0.000 2.362 59 I HA 0.482 4.652 4.170 0.000 0.000 0.289 59 I C -0.812 175.388 176.117 0.138 0.000 0.994 59 I CA -0.862 60.457 61.300 0.033 0.000 1.158 59 I CB 1.905 39.970 38.000 0.108 0.000 1.315 59 I HN 0.317 nan 8.210 nan 0.000 0.451 60 V N 4.902 124.901 119.914 0.142 0.000 2.444 60 V HA 0.301 4.421 4.120 0.000 0.000 0.294 60 V C -0.026 176.171 176.094 0.171 0.000 1.022 60 V CA -0.510 61.905 62.300 0.193 0.000 0.850 60 V CB 1.798 33.719 31.823 0.162 0.000 0.992 60 V HN 0.751 nan 8.190 nan 0.000 0.426 61 S N 4.105 119.943 115.700 0.231 0.000 2.420 61 S HA 0.650 5.120 4.470 0.000 0.000 0.313 61 S C 0.372 175.083 174.600 0.186 0.000 1.079 61 S CA 0.030 58.333 58.200 0.173 0.000 1.104 61 S CB 0.859 64.162 63.200 0.170 0.000 0.969 61 S HN 1.023 nan 8.310 nan 0.000 0.471 62 A N 4.599 127.461 122.820 0.070 0.000 3.041 62 A HA 0.567 4.887 4.320 0.000 0.000 0.307 62 A C 0.434 178.038 177.584 0.033 0.000 1.116 62 A CA -0.482 51.574 52.037 0.032 0.000 1.001 62 A CB -0.387 18.522 19.000 -0.152 0.000 1.112 62 A HN 0.797 nan 8.150 nan 0.000 0.556 63 T N -3.144 111.444 114.554 0.056 0.000 2.716 63 T HA 0.868 5.218 4.350 0.000 0.000 0.286 63 T C 0.054 174.784 174.700 0.050 0.000 1.052 63 T CA -0.602 61.522 62.100 0.039 0.000 1.024 63 T CB 1.505 70.385 68.868 0.019 0.000 1.349 63 T HN 1.867 nan 8.240 nan 0.000 0.525 64 G N 0.135 108.956 108.800 0.036 0.000 3.187 64 G HA2 0.324 4.284 3.960 0.000 0.000 0.682 64 G HA3 0.324 4.284 3.960 0.000 0.000 0.682 64 G C -0.769 174.157 174.900 0.044 0.000 1.266 64 G CA -0.727 44.394 45.100 0.036 0.000 0.902 64 G HN 0.830 nan 8.290 nan 0.000 0.589 65 S N 0.150 115.872 115.700 0.037 0.000 2.509 65 S HA 0.914 5.384 4.470 0.000 0.000 0.297 65 S C 0.478 175.114 174.600 0.059 0.000 1.118 65 S CA 0.095 58.324 58.200 0.047 0.000 1.074 65 S CB 1.845 65.065 63.200 0.033 0.000 1.038 65 S HN 1.955 nan 8.310 nan 0.000 0.498 66 A N 2.149 125.027 122.820 0.097 0.000 2.355 66 A HA 0.702 5.022 4.320 0.000 0.000 0.317 66 A C 0.058 177.734 177.584 0.153 0.000 1.094 66 A CA -0.717 51.381 52.037 0.102 0.000 0.764 66 A CB 0.664 19.726 19.000 0.104 0.000 1.230 66 A HN 0.615 nan 8.150 nan 0.000 0.448 67 T N 2.305 116.916 114.554 0.094 0.000 2.916 67 T HA 0.328 4.678 4.350 0.000 0.000 0.303 67 T C -0.636 174.151 174.700 0.144 0.000 1.025 67 T CA 1.097 63.263 62.100 0.111 0.000 1.142 67 T CB -0.409 68.487 68.868 0.046 0.000 0.947 67 T HN 0.296 nan 8.240 nan 0.000 0.544 68 F N 2.303 122.208 119.950 -0.076 0.000 2.415 68 F HA 0.554 5.081 4.527 0.000 0.000 0.348 68 F C 0.695 176.451 175.800 -0.073 0.000 1.119 68 F CA -0.445 57.493 58.000 -0.102 0.000 1.069 68 F CB 1.653 40.538 39.000 -0.191 0.000 1.124 68 F HN 0.463 nan 8.300 nan 0.000 0.472 69 S N 5.067 120.769 115.700 0.003 0.000 2.543 69 S HA 0.556 5.026 4.470 0.000 0.000 0.273 69 S C -3.070 171.517 174.600 -0.021 0.000 1.152 69 S CA -1.462 56.746 58.200 0.013 0.000 0.910 69 S CB 1.607 64.808 63.200 0.000 0.000 1.105 69 S HN 0.166 nan 8.310 nan 0.000 0.465 70 P HA 0.111 nan 4.420 nan 0.000 0.265 70 P C 1.014 178.303 177.300 -0.018 0.000 1.193 70 P CA -0.321 62.779 63.100 -0.000 0.000 0.765 70 P CB 0.406 32.118 31.700 0.019 0.000 0.823 71 L N 4.324 125.529 121.223 -0.030 0.000 2.043 71 L HA -0.224 4.116 4.340 0.000 0.000 0.212 71 L C 1.988 178.846 176.870 -0.019 0.000 1.075 71 L CA 2.843 57.664 54.840 -0.032 0.000 0.752 71 L CB -1.607 40.433 42.059 -0.033 0.000 0.891 71 L HN 0.482 nan 8.230 nan 0.000 0.432 72 T N -3.753 110.794 114.554 -0.012 0.000 3.051 72 T HA -0.038 4.312 4.350 0.000 0.000 0.269 72 T C 1.226 175.924 174.700 -0.005 0.000 1.127 72 T CA 0.983 63.078 62.100 -0.007 0.000 1.107 72 T CB -0.408 68.458 68.868 -0.004 0.000 0.898 72 T HN 0.453 nan 8.240 nan 0.000 0.517 73 E N 0.419 120.617 120.200 -0.003 0.000 2.481 73 E HA 0.257 4.607 4.350 0.000 0.000 0.198 73 E C 0.124 176.722 176.600 -0.003 0.000 1.027 73 E CA -0.275 56.126 56.400 0.000 0.000 0.900 73 E CB 0.065 29.770 29.700 0.008 0.000 0.993 73 E HN 0.388 nan 8.360 nan 0.000 0.482 74 L N 3.256 124.472 121.223 -0.010 0.000 2.356 74 L HA 0.129 4.469 4.340 0.000 0.000 0.282 74 L C 0.208 177.071 176.870 -0.012 0.000 1.132 74 L CA -0.072 54.759 54.840 -0.015 0.000 0.923 74 L CB -0.083 41.959 42.059 -0.028 0.000 1.278 74 L HN -0.054 nan 8.230 nan 0.000 0.436 75 T N 2.341 116.891 114.554 -0.007 0.000 2.788 75 T HA 0.364 4.714 4.350 0.000 0.000 0.287 75 T C -1.628 173.068 174.700 -0.008 0.000 1.007 75 T CA -1.376 60.720 62.100 -0.006 0.000 1.005 75 T CB 0.578 69.444 68.868 -0.003 0.000 1.012 75 T HN 0.365 nan 8.240 nan 0.000 0.530 76 P HA -0.118 nan 4.420 nan 0.000 0.215 76 P C 1.323 178.619 177.300 -0.007 0.000 1.157 76 P CA 1.215 64.310 63.100 -0.008 0.000 0.874 76 P CB -0.006 31.690 31.700 -0.007 0.000 0.790 77 E N -0.239 119.958 120.200 -0.004 0.000 2.085 77 E HA -0.186 4.164 4.350 0.000 0.000 0.194 77 E C 1.876 178.475 176.600 -0.002 0.000 0.994 77 E CA 1.358 57.756 56.400 -0.003 0.000 0.801 77 E CB -0.584 29.116 29.700 -0.001 0.000 0.743 77 E HN 0.299 nan 8.360 nan 0.000 0.453 78 K N 0.239 120.638 120.400 -0.001 0.000 2.097 78 K HA -0.056 4.264 4.320 0.000 0.000 0.205 78 K C 2.044 178.642 176.600 -0.002 0.000 1.050 78 K CA 0.994 57.282 56.287 0.001 0.000 0.938 78 K CB -0.144 32.357 32.500 0.002 0.000 0.718 78 K HN 0.121 nan 8.250 nan 0.000 0.442 79 N N 0.652 119.347 118.700 -0.009 0.000 2.166 79 N HA -0.147 4.593 4.740 0.000 0.000 0.186 79 N C 1.740 177.243 175.510 -0.011 0.000 1.019 79 N CA 0.844 53.886 53.050 -0.014 0.000 0.856 79 N CB 0.043 38.520 38.487 -0.017 0.000 0.993 79 N HN 0.155 nan 8.380 nan 0.000 0.426 80 A N 0.698 123.513 122.820 -0.008 0.000 1.978 80 A HA -0.093 4.227 4.320 0.000 0.000 0.220 80 A C 2.337 179.918 177.584 -0.006 0.000 1.170 80 A CA 1.121 53.153 52.037 -0.008 0.000 0.636 80 A CB -0.618 18.377 19.000 -0.007 0.000 0.810 80 A HN 0.193 nan 8.150 nan 0.000 0.448 81 V N -0.307 119.606 119.914 -0.001 0.000 2.295 81 V HA -0.251 3.869 4.120 0.000 0.000 0.246 81 V C 2.714 178.810 176.094 0.004 0.000 1.049 81 V CA 2.521 64.823 62.300 0.003 0.000 1.024 81 V CB -1.492 30.337 31.823 0.010 0.000 0.648 81 V HN 0.603 nan 8.190 nan 0.000 0.447 82 T N 0.327 114.883 114.554 0.004 0.000 2.746 82 T HA -0.111 4.239 4.350 0.000 0.000 0.267 82 T C 1.858 176.555 174.700 -0.006 0.000 1.039 82 T CA 1.757 63.860 62.100 0.005 0.000 1.142 82 T CB -0.328 68.539 68.868 -0.001 0.000 0.866 82 T HN 0.344 nan 8.240 nan 0.000 0.444 83 I N 1.106 121.669 120.570 -0.013 0.000 2.264 83 I HA -0.175 3.995 4.170 0.000 0.000 0.248 83 I C 2.657 178.758 176.117 -0.026 0.000 1.111 83 I CA 0.871 62.158 61.300 -0.022 0.000 1.382 83 I CB -0.313 37.673 38.000 -0.022 0.000 1.060 83 I HN 0.175 nan 8.210 nan 0.000 0.418 84 S N -0.538 115.151 115.700 -0.018 0.000 2.382 84 S HA -0.155 4.315 4.470 0.000 0.000 0.228 84 S C 1.951 176.538 174.600 -0.020 0.000 1.027 84 S CA 1.757 59.945 58.200 -0.019 0.000 0.991 84 S CB -0.034 63.158 63.200 -0.012 0.000 0.823 84 S HN 0.482 nan 8.310 nan 0.000 0.469 85 S N 0.242 115.935 115.700 -0.012 0.000 3.049 85 S HA 0.188 4.658 4.470 0.000 0.000 0.182 85 S C 1.660 176.258 174.600 -0.004 0.000 0.725 85 S CA 0.216 58.412 58.200 -0.006 0.000 0.811 85 S CB -0.400 62.803 63.200 0.005 0.000 0.801 85 S HN 0.177 nan 8.310 nan 0.000 0.627 86 K N 1.307 121.713 120.400 0.009 0.000 2.152 86 K HA 0.075 4.395 4.320 0.000 0.000 0.206 86 K C 1.859 178.460 176.600 0.000 0.000 1.048 86 K CA 1.409 57.708 56.287 0.020 0.000 0.933 86 K CB -0.525 31.998 32.500 0.039 0.000 0.721 86 K HN 0.443 nan 8.250 nan 0.000 0.447 87 L N -1.840 119.372 121.223 -0.020 0.000 2.327 87 L HA 0.211 4.551 4.340 0.000 0.000 0.192 87 L C 2.121 178.935 176.870 -0.092 0.000 1.158 87 L CA 1.110 55.921 54.840 -0.048 0.000 0.813 87 L CB -0.770 41.265 42.059 -0.040 0.000 1.021 87 L HN 0.261 nan 8.230 nan 0.000 0.481 88 G N -0.825 107.925 108.800 -0.083 0.000 2.402 88 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 88 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 88 G C 1.427 176.267 174.900 -0.100 0.000 1.162 88 G CA 0.629 45.665 45.100 -0.106 0.000 0.777 88 G HN 0.581 nan 8.290 nan 0.000 0.539 89 G N 0.445 109.208 108.800 -0.062 0.000 2.491 89 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 89 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 89 G C 1.794 176.668 174.900 -0.044 0.000 1.180 89 G CA 1.212 46.286 45.100 -0.043 0.000 0.774 89 G HN 0.494 nan 8.290 nan 0.000 0.562 90 Q N -0.286 119.486 119.800 -0.046 0.000 2.096 90 Q HA -0.038 4.302 4.340 0.000 0.000 0.204 90 Q C 2.695 178.624 176.000 -0.119 0.000 0.982 90 Q CA 1.141 56.921 55.803 -0.038 0.000 0.850 90 Q CB -0.186 28.545 28.738 -0.011 0.000 0.901 90 Q HN 0.551 nan 8.270 nan 0.000 0.422 91 I N 1.047 121.469 120.570 -0.247 0.000 2.353 91 I HA -0.233 3.937 4.170 0.000 0.000 0.248 91 I C 1.647 177.554 176.117 -0.349 0.000 1.119 91 I CA 0.578 61.568 61.300 -0.517 0.000 1.417 91 I CB -0.183 37.330 38.000 -0.811 0.000 1.078 91 I HN 0.173 nan 8.210 nan 0.000 0.421 92 N N 0.821 119.406 118.700 -0.192 0.000 2.223 92 N HA -0.106 4.634 4.740 0.000 0.000 0.185 92 N C 1.890 177.405 175.510 0.008 0.000 1.016 92 N CA 1.110 54.109 53.050 -0.085 0.000 0.863 92 N CB -0.348 38.111 38.487 -0.047 0.000 0.983 92 N HN 0.318 nan 8.380 nan 0.000 0.429 93 L N 0.009 121.255 121.223 0.037 0.000 2.127 93 L HA -0.141 4.199 4.340 0.000 0.000 0.211 93 L C 1.998 178.958 176.870 0.151 0.000 1.089 93 L CA 0.752 55.712 54.840 0.199 0.000 0.757 93 L CB -0.340 41.835 42.059 0.193 0.000 0.899 93 L HN 0.011 nan 8.230 nan 0.000 0.434 94 V N -0.240 119.587 119.914 -0.145 0.000 2.302 94 V HA -0.215 3.905 4.120 0.000 0.000 0.243 94 V C 2.336 178.294 176.094 -0.227 0.000 1.036 94 V CA 1.280 63.257 62.300 -0.539 0.000 1.020 94 V CB -0.383 31.121 31.823 -0.532 0.000 0.657 94 V HN 0.304 nan 8.190 nan 0.000 0.453 95 L N -0.353 120.813 121.223 -0.095 0.000 2.081 95 L HA -0.198 4.142 4.340 0.000 0.000 0.212 95 L C 2.210 179.073 176.870 -0.011 0.000 1.080 95 L CA 1.583 56.408 54.840 -0.023 0.000 0.754 95 L CB -0.553 41.490 42.059 -0.028 0.000 0.893 95 L HN 0.320 nan 8.230 nan 0.000 0.433 96 L N -1.049 120.179 121.223 0.009 0.000 2.567 96 L HA 0.120 4.460 4.340 0.000 0.000 0.225 96 L C 1.964 178.719 176.870 -0.191 0.000 1.119 96 L CA 0.388 55.236 54.840 0.012 0.000 0.871 96 L CB -0.150 41.994 42.059 0.140 0.000 1.036 96 L HN 0.224 nan 8.230 nan 0.000 0.459 97 G N -0.948 107.717 108.800 -0.225 0.000 3.079 97 G HA2 0.119 4.079 3.960 0.000 0.000 0.233 97 G HA3 0.119 4.079 3.960 0.000 0.000 0.233 97 G C 1.359 176.207 174.900 -0.086 0.000 1.062 97 G CA -0.186 44.558 45.100 -0.593 0.000 0.809 97 G HN 0.126 nan 8.290 nan 0.000 0.535 98 I N 1.321 121.977 120.570 0.142 0.000 2.194 98 I HA -0.173 3.997 4.170 0.000 0.000 0.246 98 I C 1.846 177.964 176.117 0.002 0.000 1.093 98 I CA 1.187 62.601 61.300 0.191 0.000 1.355 98 I CB 0.035 38.127 38.000 0.154 0.000 1.046 98 I HN -0.017 nan 8.210 nan 0.000 0.413 99 D N 0.207 120.574 120.400 -0.054 0.000 2.350 99 D HA -0.089 4.551 4.640 0.000 0.000 0.216 99 D C 2.113 178.358 176.300 -0.090 0.000 0.968 99 D CA 0.810 54.771 54.000 -0.064 0.000 0.894 99 D CB -0.038 40.730 40.800 -0.053 0.000 0.909 99 D HN 0.189 nan 8.370 nan 0.000 0.520 100 S N -0.398 115.205 115.700 -0.162 0.000 2.558 100 S HA 0.133 4.603 4.470 0.000 0.000 0.217 100 S C 0.897 175.436 174.600 -0.103 0.000 0.975 100 S CA -0.124 58.001 58.200 -0.125 0.000 0.912 100 S CB 0.538 63.640 63.200 -0.164 0.000 0.776 100 S HN 0.200 nan 8.310 nan 0.000 0.526 101 L N 2.819 123.958 121.223 -0.139 0.000 2.292 101 L HA 0.315 4.655 4.340 0.000 0.000 0.284 101 L C 0.027 176.837 176.870 -0.101 0.000 1.065 101 L CA -0.747 53.995 54.840 -0.163 0.000 0.806 101 L CB 0.608 42.503 42.059 -0.274 0.000 1.175 101 L HN 0.108 nan 8.230 nan 0.000 0.431 102 N N 1.777 120.426 118.700 -0.086 0.000 2.340 102 N HA -0.005 4.735 4.740 0.000 0.000 0.236 102 N C -0.525 174.948 175.510 -0.061 0.000 1.296 102 N CA -0.270 52.745 53.050 -0.060 0.000 0.896 102 N CB 0.394 38.851 38.487 -0.050 0.000 1.127 102 N HN 0.446 nan 8.380 nan 0.000 0.442 103 D N 1.004 121.379 120.400 -0.041 0.000 2.478 103 D HA -0.021 4.619 4.640 0.000 0.000 0.234 103 D C 0.560 176.836 176.300 -0.040 0.000 1.154 103 D CA 0.596 54.575 54.000 -0.035 0.000 0.874 103 D CB 0.278 41.065 40.800 -0.022 0.000 1.198 103 D HN 0.380 nan 8.370 nan 0.000 0.455 104 K N -0.665 119.713 120.400 -0.036 0.000 3.104 104 K HA -0.175 4.145 4.320 0.000 0.000 0.285 104 K C 0.889 177.452 176.600 -0.062 0.000 1.136 104 K CA 0.754 57.018 56.287 -0.038 0.000 0.842 104 K CB -1.574 30.911 32.500 -0.026 0.000 1.217 104 K HN 0.596 nan 8.250 nan 0.000 0.467 105 G N 0.759 109.506 108.800 -0.089 0.000 2.570 105 G HA2 0.449 4.409 3.960 0.000 0.000 0.276 105 G HA3 0.449 4.409 3.960 0.000 0.000 0.276 105 G C -0.125 174.683 174.900 -0.155 0.000 1.346 105 G CA 0.232 45.249 45.100 -0.140 0.000 1.034 105 G HN 0.399 nan 8.290 nan 0.000 0.512 106 S N -1.939 113.626 115.700 -0.226 0.000 2.550 106 S HA 0.676 5.146 4.470 0.000 0.000 0.270 106 S C -1.464 172.978 174.600 -0.264 0.000 1.145 106 S CA -0.881 57.217 58.200 -0.169 0.000 0.852 106 S CB 1.525 64.676 63.200 -0.082 0.000 1.119 106 S HN 0.370 nan 8.310 nan 0.000 0.465 107 F N 0.999 120.963 119.950 0.024 0.000 2.480 107 F HA 0.702 5.229 4.527 0.000 0.000 0.329 107 F C 0.497 176.334 175.800 0.062 0.000 1.091 107 F CA -0.242 57.793 58.000 0.059 0.000 0.972 107 F CB 2.635 41.680 39.000 0.075 0.000 1.150 107 F HN 0.664 nan 8.300 nan 0.000 0.467 108 T N 4.624 119.358 114.554 0.300 0.000 2.881 108 T HA 0.665 5.015 4.350 0.000 0.000 0.291 108 T C -0.585 174.273 174.700 0.263 0.000 0.990 108 T CA -0.611 61.622 62.100 0.222 0.000 0.976 108 T CB 0.972 69.975 68.868 0.224 0.000 0.970 108 T HN 0.302 nan 8.240 nan 0.000 0.438 109 L N 1.561 122.894 121.223 0.183 0.000 2.304 109 L HA 0.745 5.085 4.340 0.000 0.000 0.268 109 L C 0.229 177.197 176.870 0.163 0.000 1.010 109 L CA -1.110 53.844 54.840 0.191 0.000 0.813 109 L CB 1.735 43.879 42.059 0.141 0.000 1.315 109 L HN 0.468 nan 8.230 nan 0.000 0.445 110 T N -0.189 114.486 114.554 0.202 0.000 2.824 110 T HA 0.508 4.858 4.350 0.000 0.000 0.280 110 T C 0.329 175.113 174.700 0.139 0.000 0.995 110 T CA -0.449 61.778 62.100 0.210 0.000 1.009 110 T CB 1.775 70.823 68.868 0.299 0.000 0.955 110 T HN 0.894 nan 8.240 nan 0.000 0.452 111 T N 0.306 114.935 114.554 0.124 0.000 1.594 111 T HA 0.860 5.210 4.350 0.000 0.000 0.179 111 T C 0.496 175.286 174.700 0.150 0.000 0.686 111 T CA -0.055 62.116 62.100 0.118 0.000 1.183 111 T CB 0.505 69.431 68.868 0.097 0.000 3.378 111 T HN 1.070 nan 8.240 nan 0.000 0.412 112 G N 0.044 108.952 108.800 0.181 0.000 2.352 112 G HA2 0.387 4.347 3.960 0.000 0.000 0.303 112 G HA3 0.387 4.347 3.960 0.000 0.000 0.303 112 G C -0.928 174.110 174.900 0.230 0.000 1.593 112 G CA -0.527 44.703 45.100 0.215 0.000 0.963 112 G HN 0.892 nan 8.290 nan 0.000 0.685 117 D N 2.170 122.599 120.400 0.049 0.000 2.552 117 D HA 0.228 4.868 4.640 0.000 0.000 0.285 117 D C -2.583 173.839 176.300 0.204 0.000 1.206 117 D CA -1.550 52.500 54.000 0.084 0.000 0.826 117 D CB 1.173 41.996 40.800 0.037 0.000 1.179 117 D HN -0.110 nan 8.370 nan 0.000 0.508 118 P HA 0.386 nan 4.420 nan 0.000 0.274 118 P C 0.037 177.393 177.300 0.094 0.000 1.237 118 P CA -0.497 62.653 63.100 0.085 0.000 0.793 118 P CB 1.180 32.897 31.700 0.029 0.000 0.977 119 I N -2.482 118.080 120.570 -0.013 0.000 2.828 119 I HA 0.472 4.642 4.170 0.000 0.000 0.302 119 I C -0.324 175.729 176.117 -0.107 0.000 1.101 119 I CA -1.643 59.613 61.300 -0.074 0.000 1.031 119 I CB 1.937 39.761 38.000 -0.294 0.000 1.231 119 I HN -0.067 nan 8.210 nan 0.000 0.427 120 V N 5.001 124.876 119.914 -0.065 0.000 2.720 120 V HA -0.034 4.086 4.120 0.000 0.000 0.307 120 V C 0.873 176.921 176.094 -0.077 0.000 1.071 120 V CA 1.029 63.300 62.300 -0.047 0.000 1.199 120 V CB 0.104 31.926 31.823 -0.002 0.000 0.900 120 V HN 1.082 nan 8.190 nan 0.000 0.494 121 Q N 2.114 121.850 119.800 -0.106 0.000 2.340 121 Q HA -0.190 4.150 4.340 0.000 0.000 0.174 121 Q C 1.289 176.981 176.000 -0.513 0.000 0.585 121 Q CA 1.097 56.791 55.803 -0.181 0.000 1.358 121 Q CB -1.744 27.003 28.738 0.015 0.000 1.286 121 Q HN 1.032 nan 8.270 nan 0.000 0.940 122 G N -0.427 108.092 108.800 -0.468 0.000 3.233 122 G HA2 0.433 4.393 3.960 0.000 0.000 0.234 122 G HA3 0.433 4.393 3.960 0.000 0.000 0.234 122 G C 1.155 175.852 174.900 -0.338 0.000 1.137 122 G CA 0.653 45.398 45.100 -0.592 0.000 0.763 122 G HN 0.402 nan 8.290 nan 0.000 0.549 123 A N 0.543 123.223 122.820 -0.233 0.000 1.930 123 A HA 0.013 4.333 4.320 0.000 0.000 0.217 123 A C 2.520 180.034 177.584 -0.117 0.000 1.175 123 A CA 2.092 54.049 52.037 -0.134 0.000 0.627 123 A CB -0.485 18.459 19.000 -0.094 0.000 0.815 123 A HN 0.356 nan 8.150 nan 0.000 0.443 124 S N -0.604 115.008 115.700 -0.146 0.000 2.368 124 S HA -0.002 4.468 4.470 0.000 0.000 0.224 124 S C 2.199 176.747 174.600 -0.087 0.000 1.029 124 S CA 1.407 59.546 58.200 -0.101 0.000 0.988 124 S CB -0.398 62.747 63.200 -0.093 0.000 0.838 124 S HN 0.769 nan 8.310 nan 0.000 0.462 125 A N 1.528 124.263 122.820 -0.141 0.000 1.930 125 A HA 0.427 4.747 4.320 0.000 0.000 0.217 125 A C 1.418 178.987 177.584 -0.025 0.000 1.175 125 A CA 1.182 53.179 52.037 -0.067 0.000 0.627 125 A CB -1.218 17.729 19.000 -0.088 0.000 0.815 125 A HN 0.691 nan 8.150 nan 0.000 0.443 129 N N 1.432 120.158 118.700 0.042 0.000 2.084 129 N HA -0.072 4.668 4.740 0.000 0.000 0.190 129 N C 1.801 177.346 175.510 0.059 0.000 1.030 129 N CA 2.003 55.091 53.050 0.063 0.000 0.849 129 N CB -0.628 37.909 38.487 0.084 0.000 1.012 129 N HN 0.551 nan 8.380 nan 0.000 0.423 130 G N 0.480 109.309 108.800 0.048 0.000 2.408 130 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 130 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 130 G C 1.662 176.590 174.900 0.046 0.000 1.150 130 G CA 1.109 46.236 45.100 0.045 0.000 0.776 130 G HN 0.446 nan 8.290 nan 0.000 0.542 131 A N 0.224 123.066 122.820 0.038 0.000 1.883 131 A HA 0.009 4.329 4.320 0.000 0.000 0.217 131 A C 2.611 180.238 177.584 0.072 0.000 1.186 131 A CA 2.044 54.105 52.037 0.040 0.000 0.624 131 A CB -0.740 18.266 19.000 0.010 0.000 0.822 131 A HN 0.268 nan 8.150 nan 0.000 0.444 132 V N -0.460 119.491 119.914 0.062 0.000 2.379 132 V HA -0.194 3.926 4.120 0.000 0.000 0.245 132 V C 2.724 178.895 176.094 0.129 0.000 1.044 132 V CA 2.334 64.691 62.300 0.094 0.000 1.036 132 V CB -1.261 30.597 31.823 0.058 0.000 0.664 132 V HN 0.616 nan 8.190 nan 0.000 0.453 133 T N 0.809 115.411 114.554 0.080 0.000 2.607 133 T HA -0.259 4.091 4.350 0.000 0.000 0.267 133 T C 2.045 176.771 174.700 0.042 0.000 1.049 133 T CA 2.069 64.198 62.100 0.048 0.000 1.162 133 T CB -0.505 68.386 68.868 0.039 0.000 0.863 133 T HN 0.574 nan 8.240 nan 0.000 0.424 134 A N 0.741 123.595 122.820 0.057 0.000 1.930 134 A HA 0.031 4.351 4.320 0.000 0.000 0.217 134 A C 2.024 179.638 177.584 0.050 0.000 1.175 134 A CA 1.323 53.383 52.037 0.039 0.000 0.627 134 A CB -0.965 18.059 19.000 0.040 0.000 0.815 134 A HN 0.490 nan 8.150 nan 0.000 0.443 135 F N 1.311 121.240 119.950 -0.034 0.000 2.065 135 F HA -0.199 4.328 4.527 0.000 0.000 0.298 135 F C 2.471 178.238 175.800 -0.056 0.000 1.112 135 F CA 1.702 59.674 58.000 -0.045 0.000 1.212 135 F CB -0.547 38.423 39.000 -0.051 0.000 0.975 135 F HN 0.238 nan 8.300 nan 0.000 0.476 136 A N 0.080 122.852 122.820 -0.081 0.000 1.930 136 A HA -0.206 4.114 4.320 0.000 0.000 0.217 136 A C 2.329 179.787 177.584 -0.211 0.000 1.175 136 A CA 1.741 53.662 52.037 -0.193 0.000 0.627 136 A CB -0.876 18.117 19.000 -0.012 0.000 0.815 136 A HN 0.519 nan 8.150 nan 0.000 0.443 137 K N -0.529 119.787 120.400 -0.140 0.000 2.057 137 K HA -0.129 4.191 4.320 0.000 0.000 0.207 137 K C 2.324 178.833 176.600 -0.152 0.000 1.049 137 K CA 1.619 57.831 56.287 -0.125 0.000 0.931 137 K CB -0.201 32.250 32.500 -0.081 0.000 0.714 137 K HN 0.415 nan 8.250 nan 0.000 0.440 138 S N -0.233 115.357 115.700 -0.185 0.000 2.362 138 S HA -0.019 4.451 4.470 0.000 0.000 0.221 138 S C 1.941 176.382 174.600 -0.265 0.000 1.032 138 S CA 0.974 59.063 58.200 -0.186 0.000 0.973 138 S CB -0.243 62.869 63.200 -0.146 0.000 0.849 138 S HN 0.468 nan 8.310 nan 0.000 0.465 139 A N 1.522 124.058 122.820 -0.473 0.000 1.986 139 A HA 0.026 4.346 4.320 0.000 0.000 0.220 139 A C 2.368 179.791 177.584 -0.268 0.000 1.171 139 A CA 1.945 53.678 52.037 -0.507 0.000 0.640 139 A CB -1.287 17.144 19.000 -0.948 0.000 0.811 139 A HN 0.736 nan 8.150 nan 0.000 0.451 140 A N 0.583 123.274 122.820 -0.214 0.000 1.986 140 A HA -0.144 4.176 4.320 0.000 0.000 0.220 140 A C 2.030 179.561 177.584 -0.088 0.000 1.171 140 A CA 1.571 53.536 52.037 -0.120 0.000 0.640 140 A CB -0.824 18.112 19.000 -0.106 0.000 0.811 140 A HN 1.110 nan 8.150 nan 0.000 0.451 141 I N -3.923 116.589 120.570 -0.096 0.000 3.428 141 I HA 0.162 4.332 4.170 0.000 0.000 0.286 141 I C 0.472 176.555 176.117 -0.057 0.000 1.287 141 I CA 0.271 61.531 61.300 -0.067 0.000 1.396 141 I CB -0.053 37.910 38.000 -0.061 0.000 1.062 141 I HN 0.198 nan 8.210 nan 0.000 0.471 145 R N 0.539 121.037 120.500 -0.003 0.000 3.422 145 R HA -0.004 4.336 4.340 0.000 0.000 0.267 145 R C 0.966 177.260 176.300 -0.011 0.000 1.074 145 R CA 1.021 57.116 56.100 -0.008 0.000 0.718 145 R CB -2.346 27.947 30.300 -0.011 0.000 1.157 145 R HN 1.302 nan 8.270 nan 0.000 0.440 146 G N -0.080 108.715 108.800 -0.008 0.000 2.166 146 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 146 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 146 G C 0.410 175.303 174.900 -0.011 0.000 0.986 146 G CA 0.503 45.597 45.100 -0.010 0.000 0.683 146 G HN 0.495 nan 8.290 nan 0.000 0.527 147 I N 0.666 121.232 120.570 -0.006 0.000 2.618 147 I HA 0.217 4.387 4.170 0.000 0.000 0.284 147 I C 1.223 177.353 176.117 0.022 0.000 1.146 147 I CA 0.110 61.410 61.300 -0.002 0.000 1.425 147 I CB 0.430 38.442 38.000 0.019 0.000 1.383 147 I HN 0.123 nan 8.210 nan 0.000 0.562 148 R N 6.216 126.727 120.500 0.018 0.000 2.720 148 R HA 0.787 5.127 4.340 0.000 0.000 0.272 148 R C -0.797 175.559 176.300 0.093 0.000 0.991 148 R CA -0.943 55.177 56.100 0.032 0.000 1.010 148 R CB 2.365 32.672 30.300 0.012 0.000 1.141 148 R HN 0.564 nan 8.270 nan 0.000 0.494 149 I N 1.189 121.800 120.570 0.068 0.000 2.610 149 I HA 0.365 4.535 4.170 0.000 0.000 0.289 149 I C -1.649 174.468 176.117 0.000 0.000 1.163 149 I CA -0.541 60.820 61.300 0.102 0.000 1.044 149 I CB 1.641 39.707 38.000 0.110 0.000 1.251 149 I HN 0.626 nan 8.210 nan 0.000 0.424 150 N N 3.927 122.627 118.700 -0.000 0.000 2.509 150 N HA 0.584 5.324 4.740 0.000 0.000 0.280 150 N C -1.244 174.209 175.510 -0.093 0.000 1.306 150 N CA -0.456 52.520 53.050 -0.124 0.000 0.782 150 N CB 2.398 40.766 38.487 -0.198 0.000 1.493 150 N HN 0.626 nan 8.380 nan 0.000 0.498 151 T N -2.644 111.804 114.554 -0.177 0.000 2.908 151 T HA 0.665 5.015 4.350 0.000 0.000 0.290 151 T C -0.491 174.097 174.700 -0.187 0.000 1.034 151 T CA -0.644 61.383 62.100 -0.120 0.000 1.010 151 T CB 1.281 70.117 68.868 -0.054 0.000 1.068 151 T HN 0.101 nan 8.240 nan 0.000 0.481 152 V N 1.919 121.704 119.914 -0.214 0.000 2.417 152 V HA 0.636 4.756 4.120 0.000 0.000 0.291 152 V C 0.131 176.192 176.094 -0.056 0.000 1.024 152 V CA -0.760 61.398 62.300 -0.237 0.000 0.861 152 V CB 1.680 33.054 31.823 -0.748 0.000 0.985 152 V HN 1.064 nan 8.190 nan 0.000 0.436 153 S N 7.181 122.881 115.700 -0.001 0.000 2.528 153 S HA 0.509 4.979 4.470 0.000 0.000 0.303 153 S C -2.465 172.271 174.600 0.226 0.000 1.123 153 S CA -1.389 56.887 58.200 0.127 0.000 1.138 153 S CB 0.783 64.075 63.200 0.154 0.000 0.984 153 S HN 0.613 nan 8.310 nan 0.000 0.474 154 P HA 0.237 nan 4.420 nan 0.000 0.282 154 P C -0.109 177.385 177.300 0.323 0.000 1.249 154 P CA -0.674 62.587 63.100 0.267 0.000 0.806 154 P CB 0.644 32.468 31.700 0.205 0.000 0.984 155 N N 0.727 119.629 118.700 0.336 0.000 2.263 155 N HA 0.005 4.745 4.740 0.000 0.000 0.239 155 N C -0.302 175.233 175.510 0.041 0.000 1.317 155 N CA -0.224 52.934 53.050 0.180 0.000 0.909 155 N CB 0.291 38.888 38.487 0.185 0.000 1.171 155 N HN 0.166 nan 8.380 nan 0.000 0.492 156 V N 1.600 121.451 119.914 -0.105 0.000 2.763 156 V HA 0.097 4.217 4.120 0.000 0.000 0.306 156 V C 0.060 176.109 176.094 -0.075 0.000 1.059 156 V CA -0.062 62.097 62.300 -0.236 0.000 1.138 156 V CB 0.019 31.484 31.823 -0.598 0.000 0.940 156 V HN 0.344 nan 8.190 nan 0.000 0.489 157 L N 6.006 127.210 121.223 -0.032 0.000 2.326 157 L HA 0.393 4.733 4.340 0.000 0.000 0.278 157 L C 1.421 178.308 176.870 0.029 0.000 1.092 157 L CA -0.248 54.595 54.840 0.006 0.000 0.810 157 L CB 0.837 42.910 42.059 0.023 0.000 1.153 157 L HN 0.746 nan 8.230 nan 0.000 0.439 158 E N 1.337 121.526 120.200 -0.018 0.000 2.114 158 E HA -0.267 4.083 4.350 0.000 0.000 0.199 158 E C 1.385 178.038 176.600 0.088 0.000 1.008 158 E CA 1.809 58.200 56.400 -0.015 0.000 0.810 158 E CB 0.170 29.839 29.700 -0.051 0.000 0.739 158 E HN 0.633 nan 8.360 nan 0.000 0.456 159 E N -0.142 120.094 120.200 0.061 0.000 2.265 159 E HA -0.076 4.274 4.350 0.000 0.000 0.196 159 E C 1.430 178.078 176.600 0.080 0.000 0.996 159 E CA 0.792 57.230 56.400 0.063 0.000 0.832 159 E CB 0.160 29.882 29.700 0.036 0.000 0.756 159 E HN 0.005 nan 8.360 nan 0.000 0.491 160 S N -0.634 115.125 115.700 0.099 0.000 2.540 160 S HA 0.048 4.518 4.470 0.000 0.000 0.218 160 S C 0.864 175.559 174.600 0.157 0.000 0.977 160 S CA -0.624 57.629 58.200 0.089 0.000 0.918 160 S CB -0.115 63.110 63.200 0.041 0.000 0.806 160 S HN 0.446 nan 8.310 nan 0.000 0.496 161 W N 2.732 124.019 121.300 -0.021 0.000 2.402 161 W HA -0.147 4.513 4.660 0.000 0.000 0.286 161 W C 0.542 177.074 176.519 0.022 0.000 1.221 161 W CA 0.879 58.221 57.345 -0.005 0.000 1.257 161 W CB 0.022 29.484 29.460 0.004 0.000 1.120 161 W HN 0.266 nan 8.180 nan 0.000 0.551 162 D N 0.224 120.658 120.400 0.057 0.000 2.178 162 D HA -0.148 4.492 4.640 0.000 0.000 0.201 162 D C 1.927 178.179 176.300 -0.080 0.000 0.980 162 D CA 1.393 55.364 54.000 -0.048 0.000 0.842 162 D CB -0.154 40.656 40.800 0.016 0.000 0.948 162 D HN 0.255 nan 8.370 nan 0.000 0.472 163 K N -0.300 120.081 120.400 -0.031 0.000 2.098 163 K HA 0.136 4.456 4.320 0.000 0.000 0.203 163 K C 1.918 178.535 176.600 0.028 0.000 1.051 163 K CA 0.407 56.691 56.287 -0.005 0.000 0.957 163 K CB 0.352 32.855 32.500 0.006 0.000 0.738 163 K HN 0.114 nan 8.250 nan 0.000 0.447 164 L N 0.264 121.489 121.223 0.004 0.000 2.590 164 L HA 0.074 4.414 4.340 0.000 0.000 0.227 164 L C 2.195 179.077 176.870 0.021 0.000 1.099 164 L CA 0.095 55.021 54.840 0.143 0.000 0.872 164 L CB 0.019 42.141 42.059 0.105 0.000 1.088 164 L HN 0.218 nan 8.230 nan 0.000 0.479 165 E N 1.709 121.591 120.200 -0.529 0.000 2.086 165 E HA -0.246 4.104 4.350 0.000 0.000 0.200 165 E C -0.690 175.674 176.600 -0.394 0.000 1.012 165 E CA 1.741 57.552 56.400 -0.982 0.000 0.812 165 E CB -0.642 28.152 29.700 -1.511 0.000 0.743 165 E HN 0.299 nan 8.360 nan 0.000 0.453 166 P HA -0.139 nan 4.420 nan 0.000 0.220 166 P C 0.537 177.556 177.300 -0.468 0.000 1.144 166 P CA 1.221 64.077 63.100 -0.405 0.000 0.800 166 P CB -0.161 31.211 31.700 -0.546 0.000 0.772 167 F N -3.664 116.243 119.950 -0.071 0.000 2.746 167 F HA 0.245 4.772 4.527 0.000 0.000 0.297 167 F C 0.951 176.507 175.800 -0.406 0.000 1.113 167 F CA 0.380 58.278 58.000 -0.169 0.000 1.367 167 F CB -0.145 38.776 39.000 -0.133 0.000 1.111 167 F HN -0.228 nan 8.300 nan 0.000 0.590 168 F N 0.329 120.271 119.950 -0.015 0.000 2.688 168 F HA 0.248 4.775 4.527 0.000 0.000 0.376 168 F C 0.105 176.051 175.800 0.242 0.000 1.428 168 F CA -1.042 56.894 58.000 -0.106 0.000 1.156 168 F CB -0.219 38.616 39.000 -0.276 0.000 1.141 168 F HN -0.211 nan 8.300 nan 0.000 0.521 169 E N 0.356 120.730 120.200 0.290 0.000 2.417 169 E HA 0.353 4.703 4.350 0.000 0.000 0.261 169 E C 1.222 178.075 176.600 0.421 0.000 1.000 169 E CA 0.913 57.481 56.400 0.281 0.000 0.919 169 E CB 0.533 30.303 29.700 0.117 0.000 0.955 169 E HN 0.629 nan 8.360 nan 0.000 0.455 170 G N 3.050 112.103 108.800 0.420 0.000 2.195 170 G HA2 -0.303 3.657 3.960 0.000 0.000 0.246 170 G HA3 -0.303 3.657 3.960 0.000 0.000 0.246 170 G C 0.050 175.138 174.900 0.315 0.000 0.984 170 G CA -0.455 44.828 45.100 0.304 0.000 0.633 170 G HN 0.475 nan 8.290 nan 0.000 0.525 171 F N -0.386 119.761 119.950 0.329 0.000 2.403 171 F HA 0.622 5.149 4.527 0.000 0.000 0.320 171 F C 0.653 176.483 175.800 0.051 0.000 1.176 171 F CA -0.588 57.555 58.000 0.239 0.000 1.206 171 F CB 0.993 40.214 39.000 0.369 0.000 1.235 171 F HN 0.094 nan 8.300 nan 0.000 0.565 172 L N 5.534 126.803 121.223 0.077 0.000 2.318 172 L HA 0.511 4.851 4.340 0.000 0.000 0.277 172 L C -2.418 174.321 176.870 -0.219 0.000 1.008 172 L CA -2.108 52.636 54.840 -0.160 0.000 0.846 172 L CB 0.679 42.685 42.059 -0.088 0.000 1.220 172 L HN 0.187 nan 8.230 nan 0.000 0.423 173 P HA 0.244 nan 4.420 nan 0.000 0.272 173 P C -1.018 176.163 177.300 -0.198 0.000 1.240 173 P CA -0.248 62.630 63.100 -0.370 0.000 0.791 173 P CB 1.176 32.505 31.700 -0.618 0.000 0.978 174 V N -2.920 116.941 119.914 -0.090 0.000 2.715 174 V HA 0.598 4.718 4.120 0.000 0.000 0.310 174 V C -2.681 173.398 176.094 -0.025 0.000 1.054 174 V CA -3.192 59.087 62.300 -0.035 0.000 0.928 174 V CB 1.310 33.152 31.823 0.031 0.000 1.007 174 V HN 0.337 nan 8.190 nan 0.000 0.437 175 P HA 0.268 nan 4.420 nan 0.000 0.276 175 P C 0.765 178.078 177.300 0.022 0.000 1.230 175 P CA 0.207 63.305 63.100 -0.003 0.000 0.776 175 P CB 1.350 33.047 31.700 -0.005 0.000 0.888 176 A N 4.074 126.910 122.820 0.026 0.000 1.997 176 A HA -0.233 4.087 4.320 0.000 0.000 0.221 176 A C 2.128 179.739 177.584 0.045 0.000 1.172 176 A CA 2.348 54.409 52.037 0.039 0.000 0.645 176 A CB -1.527 17.487 19.000 0.023 0.000 0.813 176 A HN 0.571 nan 8.150 nan 0.000 0.454 177 A N -0.866 121.972 122.820 0.030 0.000 2.014 177 A HA -0.083 4.237 4.320 0.000 0.000 0.218 177 A C 2.098 179.706 177.584 0.040 0.000 1.163 177 A CA 1.732 53.787 52.037 0.029 0.000 0.652 177 A CB -0.332 18.677 19.000 0.015 0.000 0.808 177 A HN 0.552 nan 8.150 nan 0.000 0.449 178 K N -0.177 120.246 120.400 0.038 0.000 2.062 178 K HA -0.046 4.274 4.320 0.000 0.000 0.205 178 K C 1.793 178.432 176.600 0.065 0.000 1.051 178 K CA 1.358 57.667 56.287 0.037 0.000 0.941 178 K CB -0.176 32.339 32.500 0.024 0.000 0.719 178 K HN 0.249 nan 8.250 nan 0.000 0.440 179 V N 1.470 121.444 119.914 0.100 0.000 2.343 179 V HA -0.249 3.871 4.120 0.000 0.000 0.247 179 V C 2.403 178.668 176.094 0.285 0.000 1.051 179 V CA 1.987 64.392 62.300 0.175 0.000 1.036 179 V CB -0.770 31.179 31.823 0.209 0.000 0.654 179 V HN 0.432 nan 8.190 nan 0.000 0.451 180 A N 0.016 122.966 122.820 0.216 0.000 2.024 180 A HA -0.232 4.088 4.320 0.000 0.000 0.220 180 A C 2.372 180.087 177.584 0.218 0.000 1.164 180 A CA 1.722 53.892 52.037 0.222 0.000 0.643 180 A CB -0.498 18.549 19.000 0.078 0.000 0.806 180 A HN 0.545 nan 8.150 nan 0.000 0.451 181 R N -0.546 120.030 120.500 0.127 0.000 2.096 181 R HA -0.082 4.258 4.340 0.000 0.000 0.235 181 R C 2.444 178.766 176.300 0.037 0.000 1.127 181 R CA 1.137 57.278 56.100 0.068 0.000 0.968 181 R CB -0.475 29.834 30.300 0.014 0.000 0.861 181 R HN 0.516 nan 8.270 nan 0.000 0.440 182 A N 0.808 123.641 122.820 0.021 0.000 1.933 182 A HA -0.142 4.178 4.320 0.000 0.000 0.218 182 A C 1.890 179.440 177.584 -0.056 0.000 1.175 182 A CA 1.151 53.117 52.037 -0.118 0.000 0.628 182 A CB -0.582 18.348 19.000 -0.118 0.000 0.814 182 A HN 0.200 nan 8.150 nan 0.000 0.444 183 F N -0.060 119.927 119.950 0.062 0.000 2.134 183 F HA -0.137 4.390 4.527 0.000 0.000 0.299 183 F C 2.387 178.248 175.800 0.102 0.000 1.097 183 F CA 1.714 59.772 58.000 0.096 0.000 1.264 183 F CB -0.244 38.809 39.000 0.088 0.000 1.001 183 F HN 0.418 nan 8.300 nan 0.000 0.479 184 E N 0.896 121.275 120.200 0.298 0.000 2.110 184 E HA -0.269 4.081 4.350 0.000 0.000 0.193 184 E C 2.268 179.029 176.600 0.268 0.000 0.988 184 E CA 1.293 57.891 56.400 0.330 0.000 0.804 184 E CB -0.151 29.693 29.700 0.240 0.000 0.745 184 E HN 0.357 nan 8.360 nan 0.000 0.458 185 K N 0.246 120.698 120.400 0.085 0.000 2.057 185 K HA -0.148 4.172 4.320 0.000 0.000 0.207 185 K C 2.341 178.960 176.600 0.032 0.000 1.049 185 K CA 1.489 57.755 56.287 -0.035 0.000 0.931 185 K CB -0.239 32.068 32.500 -0.323 0.000 0.714 185 K HN 0.039 nan 8.250 nan 0.000 0.440 186 S N -0.095 115.664 115.700 0.098 0.000 2.356 186 S HA -0.096 4.374 4.470 0.000 0.000 0.223 186 S C 1.893 176.537 174.600 0.074 0.000 1.032 186 S CA 1.362 59.683 58.200 0.202 0.000 1.005 186 S CB -0.146 63.182 63.200 0.213 0.000 0.867 186 S HN 0.216 nan 8.310 nan 0.000 0.449 187 V N 0.442 120.364 119.914 0.014 0.000 2.379 187 V HA -0.012 4.108 4.120 0.000 0.000 0.245 187 V C 1.804 177.635 176.094 -0.438 0.000 1.044 187 V CA 1.675 63.829 62.300 -0.243 0.000 1.036 187 V CB -0.732 30.862 31.823 -0.382 0.000 0.664 187 V HN 0.540 nan 8.190 nan 0.000 0.453 188 F N 0.184 120.157 119.950 0.038 0.000 2.731 188 F HA 0.439 4.966 4.527 0.000 0.000 0.298 188 F C 1.705 177.514 175.800 0.015 0.000 1.106 188 F CA 0.178 58.190 58.000 0.020 0.000 1.329 188 F CB -0.558 38.450 39.000 0.013 0.000 1.100 188 F HN 0.150 nan 8.300 nan 0.000 0.592 189 G N -0.213 108.671 108.800 0.141 0.000 2.553 189 G HA2 0.425 4.385 3.960 0.000 0.000 0.278 189 G HA3 0.425 4.385 3.960 0.000 0.000 0.278 189 G C 0.410 175.350 174.900 0.067 0.000 1.349 189 G CA 0.109 45.264 45.100 0.091 0.000 1.037 189 G HN 0.228 nan 8.290 nan 0.000 0.508 190 A N -1.224 121.633 122.820 0.061 0.000 2.609 190 A HA 0.407 4.727 4.320 0.000 0.000 0.286 190 A C 0.695 178.306 177.584 0.046 0.000 1.138 190 A CA -0.143 51.920 52.037 0.043 0.000 0.960 190 A CB 0.167 19.187 19.000 0.033 0.000 1.208 190 A HN 0.553 nan 8.150 nan 0.000 0.541 191 Q N -0.473 119.372 119.800 0.075 0.000 2.212 191 Q HA 0.614 4.954 4.340 0.000 0.000 0.238 191 Q C -0.438 175.585 176.000 0.038 0.000 0.955 191 Q CA -0.201 55.644 55.803 0.070 0.000 0.906 191 Q CB 1.505 30.324 28.738 0.134 0.000 1.215 191 Q HN 0.207 nan 8.270 nan 0.000 0.478 192 T N -1.527 113.023 114.554 -0.007 0.000 2.889 192 T HA 0.502 4.852 4.350 0.000 0.000 0.315 192 T C 0.012 174.664 174.700 -0.080 0.000 1.291 192 T CA 0.401 62.479 62.100 -0.038 0.000 1.028 192 T CB 1.210 70.065 68.868 -0.021 0.000 1.235 192 T HN 0.856 nan 8.240 nan 0.000 0.491 193 G N 2.441 111.178 108.800 -0.106 0.000 2.160 193 G HA2 -0.156 3.804 3.960 0.000 0.000 0.251 193 G HA3 -0.156 3.804 3.960 0.000 0.000 0.251 193 G C -0.151 174.646 174.900 -0.173 0.000 1.008 193 G CA 0.405 45.429 45.100 -0.127 0.000 0.724 193 G HN 0.708 nan 8.290 nan 0.000 0.514 194 E N -0.033 120.001 120.200 -0.276 0.000 2.248 194 E HA 0.569 4.919 4.350 0.000 0.000 0.272 194 E C -0.212 176.089 176.600 -0.499 0.000 1.008 194 E CA -0.374 55.770 56.400 -0.427 0.000 0.856 194 E CB 1.737 31.020 29.700 -0.695 0.000 1.120 194 E HN 0.192 nan 8.360 nan 0.000 0.397 195 S N 2.158 117.621 115.700 -0.395 0.000 2.520 195 S HA 0.314 4.784 4.470 0.000 0.000 0.324 195 S C -1.268 173.174 174.600 -0.262 0.000 1.069 195 S CA -0.613 57.412 58.200 -0.292 0.000 1.121 195 S CB -0.146 62.975 63.200 -0.132 0.000 0.971 195 S HN 0.261 nan 8.310 nan 0.000 0.463 196 Y N 3.914 124.132 120.300 -0.136 0.000 2.556 196 Y HA 0.300 4.850 4.550 0.000 0.000 0.352 196 Y C 0.921 176.687 175.900 -0.224 0.000 1.006 196 Y CA -0.756 57.245 58.100 -0.165 0.000 1.277 196 Y CB 0.261 38.621 38.460 -0.167 0.000 1.136 196 Y HN 0.552 nan 8.280 nan 0.000 0.523 197 Q N 2.227 121.928 119.800 -0.166 0.000 2.288 197 Q HA 0.404 4.744 4.340 0.000 0.000 0.258 197 Q C -0.664 175.094 176.000 -0.403 0.000 0.957 197 Q CA -0.392 55.074 55.803 -0.562 0.000 0.919 197 Q CB 1.324 29.504 28.738 -0.931 0.000 1.185 197 Q HN 0.390 nan 8.270 nan 0.000 0.408 198 V N 4.744 124.486 119.914 -0.286 0.000 2.266 198 V HA 0.288 4.408 4.120 0.000 0.000 0.266 198 V C -0.744 175.440 176.094 0.150 0.000 1.036 198 V CA -0.592 61.676 62.300 -0.054 0.000 0.828 198 V CB -0.568 31.272 31.823 0.029 0.000 1.081 198 V HN 0.716 nan 8.190 nan 0.000 0.449 199 Y N 0.000 120.329 120.300 0.049 0.000 2.660 199 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 199 Y CA 0.000 58.132 58.100 0.054 0.000 1.940 199 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 199 Y HN 0.000 nan 8.280 nan 0.000 0.758