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 3ab4_1_D DATA FIRST_RESID 3 DATA SEQUENCE EAVLTGVATD KSEAKVTVLG ISDKPGEAAK VFRALADAEI NIDMVLQNVF DATA SEQUENCE XXXDGTTDIT FTCPRSDGRR AMEILKKLQV XXNWTNVLYD DQVGKVSLVG DATA SEQUENCE AGMKSHPGVT AEFMEALRDV NVNIELISTS EIRISVLIRE DDLDAAARAL DATA SEQUENCE HEQFQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.674 176.600 0.124 0.000 1.382 3 E CA 0.000 56.496 56.400 0.161 0.000 0.976 3 E CB 0.000 29.881 29.700 0.302 0.000 0.812 4 A N -0.570 122.260 122.820 0.015 0.000 2.532 4 A HA 0.973 5.292 4.320 -0.000 0.000 0.290 4 A C -1.014 176.489 177.584 -0.135 0.000 1.143 4 A CA -0.160 51.826 52.037 -0.085 0.000 0.728 4 A CB 2.068 20.964 19.000 -0.173 0.000 1.317 4 A HN 1.385 nan 8.150 nan 0.000 0.414 5 V N 0.256 120.102 119.914 -0.112 0.000 3.000 5 V HA 0.596 4.716 4.120 -0.000 0.000 0.300 5 V C -2.015 174.017 176.094 -0.104 0.000 1.251 5 V CA -0.500 61.741 62.300 -0.098 0.000 0.972 5 V CB 1.958 33.744 31.823 -0.061 0.000 1.065 5 V HN 0.826 nan 8.190 nan 0.000 0.431 6 L N 5.582 126.743 121.223 -0.103 0.000 2.415 6 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 6 L C 0.874 177.698 176.870 -0.077 0.000 0.984 6 L CA -0.130 54.635 54.840 -0.125 0.000 0.853 6 L CB 1.844 43.788 42.059 -0.191 0.000 1.215 6 L HN 0.840 nan 8.230 nan 0.000 0.419 7 T N -1.938 112.579 114.554 -0.062 0.000 3.023 7 T HA 0.476 4.826 4.350 -0.000 0.000 0.249 7 T C 0.752 175.445 174.700 -0.011 0.000 1.050 7 T CA 0.348 62.432 62.100 -0.028 0.000 1.088 7 T CB 0.895 69.750 68.868 -0.022 0.000 0.946 7 T HN 0.680 nan 8.240 nan 0.000 0.480 8 G N 0.752 109.534 108.800 -0.030 0.000 2.441 8 G HA2 0.481 4.441 3.960 -0.000 0.000 0.294 8 G HA3 0.481 4.441 3.960 -0.000 0.000 0.294 8 G C -1.704 173.168 174.900 -0.047 0.000 1.393 8 G CA -0.270 44.822 45.100 -0.015 0.000 0.796 8 G HN 0.841 nan 8.290 nan 0.000 0.494 9 V N -2.358 117.525 119.914 -0.052 0.000 2.715 9 V HA 0.995 5.115 4.120 -0.000 0.000 0.310 9 V C 0.140 176.250 176.094 0.026 0.000 1.054 9 V CA -0.262 62.010 62.300 -0.046 0.000 0.928 9 V CB 1.238 32.958 31.823 -0.173 0.000 1.007 9 V HN 2.272 nan 8.190 nan 0.000 0.437 10 A N 3.132 125.974 122.820 0.037 0.000 2.401 10 A HA 1.004 5.324 4.320 -0.000 0.000 0.310 10 A C -0.042 177.572 177.584 0.050 0.000 1.075 10 A CA -0.100 51.964 52.037 0.044 0.000 0.746 10 A CB 1.975 20.995 19.000 0.033 0.000 1.277 10 A HN 1.770 nan 8.150 nan 0.000 0.425 11 T N -1.413 113.169 114.554 0.046 0.000 2.901 11 T HA 0.765 5.115 4.350 -0.000 0.000 0.293 11 T C -1.495 173.224 174.700 0.033 0.000 1.084 11 T CA -0.546 61.579 62.100 0.042 0.000 1.008 11 T CB 2.046 70.939 68.868 0.041 0.000 1.170 11 T HN 0.734 nan 8.240 nan 0.000 0.509 12 D N -0.147 120.269 120.400 0.028 0.000 2.878 12 D HA 0.273 4.913 4.640 -0.000 0.000 0.211 12 D C -0.876 175.433 176.300 0.016 0.000 1.271 12 D CA -0.672 53.341 54.000 0.022 0.000 0.845 12 D CB 1.506 42.320 40.800 0.023 0.000 1.679 12 D HN 0.834 nan 8.370 nan 0.000 0.536 13 K N 1.117 121.524 120.400 0.013 0.000 2.972 13 K HA 0.300 4.620 4.320 -0.000 0.000 0.209 13 K C 0.100 176.705 176.600 0.007 0.000 1.128 13 K CA -0.443 55.848 56.287 0.006 0.000 1.024 13 K CB 0.342 32.845 32.500 0.004 0.000 0.754 13 K HN 0.137 nan 8.250 nan 0.000 0.454 14 S N -0.721 114.987 115.700 0.013 0.000 2.523 14 S HA 0.139 4.609 4.470 -0.000 0.000 0.217 14 S C 0.037 174.652 174.600 0.025 0.000 0.996 14 S CA -0.480 57.731 58.200 0.020 0.000 0.921 14 S CB -0.020 63.194 63.200 0.024 0.000 0.829 14 S HN 0.369 nan 8.310 nan 0.000 0.495 15 E N 0.935 121.145 120.200 0.016 0.000 2.232 15 E HA 0.742 5.091 4.350 -0.000 0.000 0.265 15 E C -0.705 175.888 176.600 -0.011 0.000 1.001 15 E CA -0.845 55.568 56.400 0.022 0.000 0.870 15 E CB 1.852 31.567 29.700 0.026 0.000 1.175 15 E HN 0.352 nan 8.360 nan 0.000 0.407 16 A N 1.432 124.248 122.820 -0.006 0.000 2.354 16 A HA 0.537 4.856 4.320 -0.000 0.000 0.321 16 A C -0.826 176.691 177.584 -0.112 0.000 1.125 16 A CA -0.670 51.302 52.037 -0.108 0.000 0.799 16 A CB 1.335 20.292 19.000 -0.071 0.000 1.293 16 A HN 0.497 nan 8.150 nan 0.000 0.452 17 K N 0.724 120.990 120.400 -0.224 0.000 2.323 17 K HA 0.582 4.902 4.320 -0.000 0.000 0.259 17 K C -1.492 174.925 176.600 -0.306 0.000 0.947 17 K CA -0.462 55.688 56.287 -0.229 0.000 0.819 17 K CB 1.692 34.082 32.500 -0.182 0.000 1.109 17 K HN 0.814 nan 8.250 nan 0.000 0.429 18 V N 2.697 122.298 119.914 -0.522 0.000 2.540 18 V HA 0.592 4.712 4.120 -0.000 0.000 0.302 18 V C -1.329 174.422 176.094 -0.571 0.000 1.035 18 V CA -0.067 61.902 62.300 -0.552 0.000 0.873 18 V CB 1.896 33.378 31.823 -0.568 0.000 0.992 18 V HN 0.822 nan 8.190 nan 0.000 0.428 19 T N 6.006 120.378 114.554 -0.303 0.000 2.792 19 T HA 0.567 4.917 4.350 -0.000 0.000 0.280 19 T C -0.542 174.050 174.700 -0.180 0.000 0.990 19 T CA -0.342 61.632 62.100 -0.209 0.000 0.960 19 T CB 1.428 70.220 68.868 -0.126 0.000 0.939 19 T HN 0.687 nan 8.240 nan 0.000 0.439 20 V N 5.423 125.218 119.914 -0.198 0.000 2.333 20 V HA 0.389 4.509 4.120 -0.000 0.000 0.274 20 V C 0.046 176.067 176.094 -0.121 0.000 1.028 20 V CA -0.745 61.414 62.300 -0.235 0.000 0.851 20 V CB 0.638 32.157 31.823 -0.506 0.000 1.000 20 V HN 0.733 nan 8.190 nan 0.000 0.456 21 L N 3.679 124.879 121.223 -0.039 0.000 2.357 21 L HA 0.678 5.018 4.340 -0.000 0.000 0.273 21 L C 1.222 178.132 176.870 0.065 0.000 1.080 21 L CA -0.159 54.687 54.840 0.010 0.000 0.803 21 L CB 1.138 43.208 42.059 0.018 0.000 1.174 21 L HN 0.869 nan 8.230 nan 0.000 0.443 22 G N 3.098 111.936 108.800 0.064 0.000 2.298 22 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.287 22 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.287 22 G C -0.252 174.733 174.900 0.143 0.000 1.075 22 G CA -0.335 44.819 45.100 0.090 0.000 0.960 22 G HN 0.449 nan 8.290 nan 0.000 0.502 23 I N 1.473 122.124 120.570 0.135 0.000 2.371 23 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 23 I C 1.187 177.380 176.117 0.128 0.000 1.028 23 I CA -0.388 61.028 61.300 0.193 0.000 1.345 23 I CB 1.340 39.432 38.000 0.154 0.000 1.407 23 I HN 0.379 nan 8.210 nan 0.000 0.501 24 S N 3.034 118.807 115.700 0.121 0.000 2.498 24 S HA 0.013 4.483 4.470 -0.000 0.000 0.281 24 S C -0.095 174.549 174.600 0.073 0.000 1.265 24 S CA -0.803 57.444 58.200 0.079 0.000 1.071 24 S CB 0.628 63.864 63.200 0.060 0.000 0.894 24 S HN 0.591 nan 8.310 nan 0.000 0.491 25 D N 2.208 122.643 120.400 0.058 0.000 2.429 25 D HA 0.181 4.821 4.640 -0.000 0.000 0.253 25 D C -0.114 176.213 176.300 0.045 0.000 1.294 25 D CA 0.524 54.555 54.000 0.052 0.000 1.063 25 D CB -0.133 40.692 40.800 0.041 0.000 1.096 25 D HN 0.592 nan 8.370 nan 0.000 0.516 26 K N 3.216 123.647 120.400 0.052 0.000 2.562 26 K HA 0.387 4.706 4.320 -0.000 0.000 0.267 26 K C -2.891 173.738 176.600 0.049 0.000 0.938 26 K CA -1.952 54.361 56.287 0.044 0.000 0.840 26 K CB 1.507 34.032 32.500 0.041 0.000 1.390 26 K HN 0.003 nan 8.250 nan 0.000 0.428 27 P HA 0.059 nan 4.420 nan 0.000 0.262 27 P C 0.388 177.718 177.300 0.049 0.000 1.182 27 P CA 1.286 64.411 63.100 0.041 0.000 0.761 27 P CB 0.527 32.245 31.700 0.030 0.000 0.795 28 G N 2.631 111.467 108.800 0.060 0.000 2.213 28 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 28 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 28 G C 1.132 176.089 174.900 0.096 0.000 0.991 28 G CA 0.235 45.377 45.100 0.069 0.000 0.629 28 G HN 0.476 nan 8.290 nan 0.000 0.517 29 E N 0.744 121.009 120.200 0.108 0.000 2.076 29 E HA 0.398 4.747 4.350 -0.000 0.000 0.190 29 E C 2.830 179.540 176.600 0.182 0.000 0.979 29 E CA 1.814 58.303 56.400 0.149 0.000 0.807 29 E CB -0.562 29.226 29.700 0.146 0.000 0.761 29 E HN 0.809 nan 8.360 nan 0.000 0.454 30 A N 1.105 124.024 122.820 0.165 0.000 1.892 30 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 30 A C 2.407 180.157 177.584 0.277 0.000 1.188 30 A CA 2.311 54.479 52.037 0.217 0.000 0.631 30 A CB -1.085 18.057 19.000 0.236 0.000 0.822 30 A HN 0.304 nan 8.150 nan 0.000 0.447 31 A N -0.267 122.685 122.820 0.221 0.000 1.917 31 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 31 A C 2.108 179.796 177.584 0.173 0.000 1.182 31 A CA 2.066 54.223 52.037 0.199 0.000 0.633 31 A CB -0.539 18.535 19.000 0.123 0.000 0.819 31 A HN 0.585 nan 8.150 nan 0.000 0.448 32 K N -0.672 119.827 120.400 0.164 0.000 2.103 32 K HA -0.091 4.228 4.320 -0.000 0.000 0.207 32 K C 1.866 178.583 176.600 0.195 0.000 1.048 32 K CA 1.466 57.861 56.287 0.180 0.000 0.930 32 K CB -0.370 32.261 32.500 0.218 0.000 0.716 32 K HN 0.360 nan 8.250 nan 0.000 0.444 33 V N 0.524 120.488 119.914 0.083 0.000 2.453 33 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 33 V C 1.809 177.643 176.094 -0.433 0.000 1.048 33 V CA 1.617 63.764 62.300 -0.255 0.000 1.049 33 V CB -0.419 30.976 31.823 -0.713 0.000 0.672 33 V HN 0.146 nan 8.190 nan 0.000 0.457 34 F N -0.636 119.283 119.950 -0.051 0.000 2.416 34 F HA 0.104 4.631 4.527 -0.000 0.000 0.296 34 F C 2.423 178.186 175.800 -0.062 0.000 1.099 34 F CA 0.509 58.442 58.000 -0.112 0.000 1.427 34 F CB -0.487 38.445 39.000 -0.112 0.000 1.079 34 F HN -0.039 nan 8.300 nan 0.000 0.536 35 R N 1.494 122.070 120.500 0.127 0.000 2.082 35 R HA -0.148 4.191 4.340 -0.000 0.000 0.234 35 R C 2.330 178.660 176.300 0.050 0.000 1.136 35 R CA 1.828 57.977 56.100 0.081 0.000 0.935 35 R CB -1.271 29.074 30.300 0.075 0.000 0.842 35 R HN 0.243 nan 8.270 nan 0.000 0.430 36 A N 1.211 124.060 122.820 0.049 0.000 1.869 36 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 36 A C 2.224 179.816 177.584 0.013 0.000 1.203 36 A CA 1.935 53.997 52.037 0.042 0.000 0.638 36 A CB -0.915 18.133 19.000 0.080 0.000 0.831 36 A HN 0.285 nan 8.150 nan 0.000 0.450 37 L N -0.569 120.636 121.223 -0.030 0.000 1.990 37 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 37 L C 3.080 179.940 176.870 -0.016 0.000 1.072 37 L CA 2.172 56.979 54.840 -0.055 0.000 0.755 37 L CB -1.575 40.380 42.059 -0.175 0.000 0.889 37 L HN 0.469 nan 8.230 nan 0.000 0.432 38 A N -0.735 122.089 122.820 0.007 0.000 1.883 38 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 38 A C 2.017 179.607 177.584 0.011 0.000 1.186 38 A CA 1.981 54.026 52.037 0.013 0.000 0.624 38 A CB -0.748 18.268 19.000 0.027 0.000 0.822 38 A HN 0.422 nan 8.150 nan 0.000 0.444 39 D N -0.220 120.190 120.400 0.016 0.000 2.263 39 D HA 0.027 4.666 4.640 -0.000 0.000 0.208 39 D C 1.772 178.079 176.300 0.012 0.000 0.971 39 D CA 1.269 55.278 54.000 0.015 0.000 0.867 39 D CB -0.202 40.609 40.800 0.019 0.000 0.929 39 D HN 0.450 nan 8.370 nan 0.000 0.492 40 A N 0.054 122.880 122.820 0.011 0.000 2.251 40 A HA 0.063 4.383 4.320 -0.000 0.000 0.209 40 A C 0.428 178.018 177.584 0.010 0.000 1.187 40 A CA 0.091 52.135 52.037 0.011 0.000 0.823 40 A CB -0.275 18.733 19.000 0.013 0.000 0.846 40 A HN 0.182 nan 8.150 nan 0.000 0.486 41 E N -1.616 118.589 120.200 0.008 0.000 2.513 41 E HA -0.195 4.155 4.350 -0.000 0.000 0.257 41 E C -1.055 175.551 176.600 0.011 0.000 1.098 41 E CA 0.319 56.724 56.400 0.008 0.000 0.752 41 E CB -1.627 28.078 29.700 0.009 0.000 1.324 41 E HN 0.553 nan 8.360 nan 0.000 0.403 42 I N 1.806 122.382 120.570 0.009 0.000 2.291 42 I HA 0.046 4.216 4.170 -0.000 0.000 0.292 42 I C 0.849 176.970 176.117 0.007 0.000 1.064 42 I CA 0.117 61.427 61.300 0.017 0.000 1.269 42 I CB 0.669 38.682 38.000 0.020 0.000 1.418 42 I HN 0.119 nan 8.210 nan 0.000 0.485 43 N N 7.492 126.203 118.700 0.018 0.000 2.405 43 N HA 0.200 4.940 4.740 -0.000 0.000 0.260 43 N C -0.432 175.093 175.510 0.025 0.000 1.152 43 N CA -0.181 52.876 53.050 0.012 0.000 0.948 43 N CB 0.606 39.102 38.487 0.015 0.000 1.111 43 N HN 0.470 nan 8.380 nan 0.000 0.485 44 I N 2.021 122.594 120.570 0.005 0.000 2.677 44 I HA 0.081 4.251 4.170 -0.000 0.000 0.305 44 I C 0.936 177.075 176.117 0.036 0.000 0.988 44 I CA -0.454 60.866 61.300 0.032 0.000 1.260 44 I CB 1.606 39.581 38.000 -0.041 0.000 1.410 44 I HN 0.622 nan 8.210 nan 0.000 0.523 45 D N 2.928 123.376 120.400 0.082 0.000 3.012 45 D HA 0.213 4.853 4.640 -0.000 0.000 0.230 45 D C 0.289 176.621 176.300 0.054 0.000 1.477 45 D CA 0.274 54.306 54.000 0.052 0.000 1.329 45 D CB 0.266 41.099 40.800 0.056 0.000 0.951 45 D HN 0.252 nan 8.370 nan 0.000 0.224 46 M N 0.996 120.645 119.600 0.082 0.000 2.238 46 M HA 0.334 4.814 4.480 -0.000 0.000 0.347 46 M C -0.737 175.637 176.300 0.123 0.000 1.173 46 M CA -0.126 55.217 55.300 0.070 0.000 1.147 46 M CB 1.707 34.342 32.600 0.058 0.000 1.547 46 M HN -0.055 nan 8.290 nan 0.000 0.455 47 V N 4.703 124.664 119.914 0.078 0.000 2.686 47 V HA 0.608 4.727 4.120 -0.000 0.000 0.306 47 V C -0.878 175.262 176.094 0.077 0.000 1.065 47 V CA -0.688 61.684 62.300 0.120 0.000 0.894 47 V CB 2.319 34.150 31.823 0.013 0.000 1.004 47 V HN 0.741 nan 8.190 nan 0.000 0.424 48 L N 3.859 125.146 121.223 0.106 0.000 2.464 48 L HA 0.688 5.028 4.340 -0.000 0.000 0.266 48 L C -0.908 176.003 176.870 0.068 0.000 0.965 48 L CA -0.065 54.811 54.840 0.061 0.000 0.833 48 L CB 2.179 44.261 42.059 0.037 0.000 1.296 48 L HN 0.812 nan 8.230 nan 0.000 0.405 49 Q N 3.247 123.076 119.800 0.049 0.000 2.284 49 Q HA 0.415 4.755 4.340 -0.000 0.000 0.269 49 Q C -1.784 174.233 176.000 0.028 0.000 1.026 49 Q CA -0.546 55.284 55.803 0.045 0.000 0.831 49 Q CB 2.362 31.137 28.738 0.063 0.000 1.322 49 Q HN 0.756 nan 8.270 nan 0.000 0.419 50 N N 0.253 118.966 118.700 0.022 0.000 2.681 50 N HA 0.436 5.176 4.740 -0.000 0.000 0.311 50 N C 0.770 176.292 175.510 0.020 0.000 1.303 50 N CA -0.059 53.001 53.050 0.017 0.000 0.926 50 N CB 1.347 39.840 38.487 0.011 0.000 1.136 50 N HN 0.437 nan 8.380 nan 0.000 0.592 51 V N -3.549 116.375 119.914 0.017 0.000 3.471 51 V HA 0.512 4.632 4.120 -0.000 0.000 0.258 51 V C 0.682 176.787 176.094 0.020 0.000 1.192 51 V CA 0.987 63.297 62.300 0.018 0.000 1.116 51 V CB -1.820 30.011 31.823 0.013 0.000 0.792 51 V HN 0.679 nan 8.190 nan 0.000 0.459 57 G N 0.664 109.477 108.800 0.021 0.000 2.273 57 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.280 57 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.280 57 G C 0.439 175.356 174.900 0.029 0.000 1.047 57 G CA 1.108 46.222 45.100 0.023 0.000 0.869 57 G HN 1.252 nan 8.290 nan 0.000 0.502 58 T N -0.713 113.860 114.554 0.032 0.000 2.950 58 T HA 0.790 5.140 4.350 -0.000 0.000 0.288 58 T C 0.252 174.975 174.700 0.039 0.000 1.035 58 T CA 0.309 62.433 62.100 0.041 0.000 1.028 58 T CB 2.334 71.229 68.868 0.046 0.000 1.109 58 T HN 0.510 nan 8.240 nan 0.000 0.514 59 T N 0.152 114.733 114.554 0.045 0.000 2.804 59 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 59 T C -1.976 172.745 174.700 0.036 0.000 1.099 59 T CA -0.757 61.366 62.100 0.037 0.000 1.011 59 T CB 1.480 70.370 68.868 0.037 0.000 1.291 59 T HN 0.520 nan 8.240 nan 0.000 0.523 60 D N 1.177 121.592 120.400 0.024 0.000 2.575 60 D HA 0.561 5.201 4.640 -0.000 0.000 0.236 60 D C -0.684 175.622 176.300 0.011 0.000 1.075 60 D CA -0.235 53.770 54.000 0.008 0.000 0.860 60 D CB 1.863 42.663 40.800 -0.002 0.000 1.475 60 D HN 0.479 nan 8.370 nan 0.000 0.474 61 I N 0.930 121.496 120.570 -0.007 0.000 2.509 61 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 61 I C 0.031 176.155 176.117 0.012 0.000 1.020 61 I CA -0.626 60.697 61.300 0.038 0.000 1.088 61 I CB 2.159 40.203 38.000 0.074 0.000 1.267 61 I HN 0.294 nan 8.210 nan 0.000 0.430 62 T N 2.681 117.265 114.554 0.049 0.000 2.863 62 T HA 0.784 5.133 4.350 -0.000 0.000 0.285 62 T C -0.719 174.052 174.700 0.119 0.000 1.009 62 T CA -0.673 61.413 62.100 -0.023 0.000 0.989 62 T CB 1.775 70.609 68.868 -0.058 0.000 1.004 62 T HN 0.405 nan 8.240 nan 0.000 0.455 63 F N -0.827 119.147 119.950 0.040 0.000 2.613 63 F HA 0.831 5.358 4.527 -0.000 0.000 0.314 63 F C -0.343 175.487 175.800 0.050 0.000 1.075 63 F CA -1.167 56.882 58.000 0.082 0.000 0.945 63 F CB 1.276 40.388 39.000 0.186 0.000 1.310 63 F HN 0.791 nan 8.300 nan 0.000 0.467 64 T N -0.265 114.457 114.554 0.279 0.000 2.895 64 T HA 0.761 5.111 4.350 -0.000 0.000 0.283 64 T C -0.399 174.485 174.700 0.307 0.000 1.014 64 T CA -0.501 61.704 62.100 0.174 0.000 1.037 64 T CB 1.197 70.115 68.868 0.083 0.000 1.006 64 T HN 1.504 nan 8.240 nan 0.000 0.468 65 C N -0.177 119.266 119.300 0.238 0.000 3.291 65 C HA 0.845 5.305 4.460 -0.000 0.000 0.316 65 C C -3.102 171.972 174.990 0.141 0.000 1.391 65 C CA -2.428 56.720 59.018 0.216 0.000 1.394 65 C CB 0.706 28.626 27.740 0.301 0.000 1.744 65 C HN 0.661 nan 8.230 nan 0.000 0.461 66 P HA 0.202 nan 4.420 nan 0.000 0.266 66 P C 0.585 177.950 177.300 0.108 0.000 1.195 66 P CA 0.364 63.517 63.100 0.088 0.000 0.768 66 P CB 0.396 32.138 31.700 0.071 0.000 0.838 67 R N 1.487 122.041 120.500 0.091 0.000 2.127 67 R HA -0.117 4.222 4.340 -0.000 0.000 0.238 67 R C 1.986 178.362 176.300 0.127 0.000 1.134 67 R CA 1.857 58.028 56.100 0.118 0.000 0.975 67 R CB -0.681 29.664 30.300 0.075 0.000 0.865 67 R HN 0.534 nan 8.270 nan 0.000 0.447 68 S N 1.069 116.821 115.700 0.086 0.000 2.419 68 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 68 S C 0.941 175.581 174.600 0.066 0.000 1.019 68 S CA 1.340 59.580 58.200 0.067 0.000 0.982 68 S CB -0.076 63.154 63.200 0.050 0.000 0.789 68 S HN 0.323 nan 8.310 nan 0.000 0.490 69 D N 0.716 121.166 120.400 0.084 0.000 2.360 69 D HA 0.200 4.840 4.640 -0.000 0.000 0.210 69 D C 1.929 178.279 176.300 0.085 0.000 1.047 69 D CA 0.511 54.556 54.000 0.076 0.000 0.854 69 D CB -0.352 40.499 40.800 0.085 0.000 0.936 69 D HN 0.428 nan 8.370 nan 0.000 0.514 70 G N 1.762 110.642 108.800 0.134 0.000 2.552 70 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 70 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 70 G C 1.665 176.411 174.900 -0.257 0.000 1.240 70 G CA 0.335 45.527 45.100 0.154 0.000 0.796 70 G HN 0.133 nan 8.290 nan 0.000 0.568 71 R N 0.172 120.439 120.500 -0.387 0.000 2.133 71 R HA -0.123 4.217 4.340 -0.000 0.000 0.247 71 R C 2.557 178.732 176.300 -0.208 0.000 1.151 71 R CA 1.439 57.292 56.100 -0.413 0.000 0.971 71 R CB -0.505 29.662 30.300 -0.222 0.000 0.866 71 R HN 0.399 nan 8.270 nan 0.000 0.447 72 R N 0.437 120.876 120.500 -0.101 0.000 2.090 72 R HA -0.024 4.315 4.340 -0.000 0.000 0.228 72 R C 2.042 178.332 176.300 -0.017 0.000 1.110 72 R CA 1.205 57.280 56.100 -0.042 0.000 0.973 72 R CB -0.110 30.183 30.300 -0.011 0.000 0.869 72 R HN 0.181 nan 8.270 nan 0.000 0.440 73 A N 1.167 123.990 122.820 0.005 0.000 1.933 73 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 73 A C 2.156 179.769 177.584 0.047 0.000 1.175 73 A CA 1.174 53.254 52.037 0.072 0.000 0.628 73 A CB -0.283 18.836 19.000 0.198 0.000 0.814 73 A HN 0.247 nan 8.150 nan 0.000 0.444 74 M N -0.727 118.843 119.600 -0.051 0.000 2.099 74 M HA -0.132 4.347 4.480 -0.000 0.000 0.262 74 M C 2.080 178.369 176.300 -0.017 0.000 1.067 74 M CA 1.842 57.103 55.300 -0.064 0.000 1.124 74 M CB -1.378 31.105 32.600 -0.196 0.000 1.353 74 M HN 0.694 nan 8.290 nan 0.000 0.410 75 E N 0.463 120.643 120.200 -0.034 0.000 2.070 75 E HA -0.248 4.101 4.350 -0.000 0.000 0.197 75 E C 1.975 178.592 176.600 0.028 0.000 1.004 75 E CA 1.506 57.901 56.400 -0.007 0.000 0.805 75 E CB -0.153 29.536 29.700 -0.018 0.000 0.744 75 E HN 0.327 nan 8.360 nan 0.000 0.451 76 I N 0.338 120.930 120.570 0.035 0.000 2.286 76 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 76 I C 1.868 178.053 176.117 0.113 0.000 1.115 76 I CA 1.021 62.356 61.300 0.058 0.000 1.392 76 I CB -0.071 37.956 38.000 0.045 0.000 1.065 76 I HN 0.168 nan 8.210 nan 0.000 0.418 77 L N 0.242 121.541 121.223 0.126 0.000 2.109 77 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 77 L C 2.396 179.449 176.870 0.306 0.000 1.086 77 L CA 1.502 56.486 54.840 0.240 0.000 0.760 77 L CB -1.222 40.882 42.059 0.074 0.000 0.910 77 L HN 0.123 nan 8.230 nan 0.000 0.437 78 K N 0.332 120.825 120.400 0.155 0.000 1.985 78 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 78 K C 1.880 178.534 176.600 0.091 0.000 1.047 78 K CA 1.283 57.641 56.287 0.118 0.000 0.932 78 K CB -0.348 32.184 32.500 0.055 0.000 0.716 78 K HN 0.307 nan 8.250 nan 0.000 0.439 79 K N 0.511 120.949 120.400 0.063 0.000 2.515 79 K HA -0.070 4.250 4.320 -0.000 0.000 0.196 79 K C 0.799 177.411 176.600 0.020 0.000 1.038 79 K CA 0.375 56.681 56.287 0.032 0.000 0.967 79 K CB 0.031 32.545 32.500 0.023 0.000 0.780 79 K HN -0.040 nan 8.250 nan 0.000 0.483 80 L N 0.896 122.146 121.223 0.046 0.000 2.839 80 L HA 0.118 4.458 4.340 -0.000 0.000 0.259 80 L C 0.366 177.145 176.870 -0.151 0.000 1.369 80 L CA 0.025 54.853 54.840 -0.020 0.000 0.845 80 L CB 0.776 42.859 42.059 0.041 0.000 1.181 80 L HN -0.083 nan 8.230 nan 0.000 0.529 81 Q N -0.164 119.544 119.800 -0.153 0.000 2.179 81 Q HA 0.310 4.650 4.340 -0.000 0.000 0.213 81 Q C -0.688 175.104 176.000 -0.346 0.000 0.833 81 Q CA -0.012 55.627 55.803 -0.273 0.000 0.990 81 Q CB 0.709 29.482 28.738 0.057 0.000 1.132 81 Q HN 0.445 nan 8.270 nan 0.000 0.493 86 W N 0.959 122.256 121.300 -0.004 0.000 2.950 86 W HA 0.536 5.196 4.660 -0.000 0.000 0.340 86 W C 1.232 177.750 176.519 -0.002 0.000 1.139 86 W CA -0.137 57.206 57.345 -0.003 0.000 1.188 86 W CB 0.676 30.133 29.460 -0.005 0.000 1.426 86 W HN -0.066 nan 8.180 nan 0.000 0.531 87 T N -1.546 113.150 114.554 0.238 0.000 2.983 87 T HA 0.111 4.461 4.350 -0.000 0.000 0.250 87 T C 0.182 174.957 174.700 0.125 0.000 1.037 87 T CA 0.874 63.053 62.100 0.132 0.000 1.142 87 T CB 0.139 69.061 68.868 0.089 0.000 0.876 87 T HN 0.329 nan 8.240 nan 0.000 0.455 88 N N -0.633 118.148 118.700 0.134 0.000 2.525 88 N HA 0.604 5.344 4.740 -0.000 0.000 0.270 88 N C -2.104 173.450 175.510 0.073 0.000 1.321 88 N CA -0.828 52.278 53.050 0.093 0.000 0.797 88 N CB 3.008 41.524 38.487 0.049 0.000 1.529 88 N HN 0.201 nan 8.380 nan 0.000 0.491 89 V N 0.942 120.885 119.914 0.048 0.000 2.567 89 V HA 0.613 4.733 4.120 -0.000 0.000 0.298 89 V C -1.838 174.254 176.094 -0.002 0.000 1.047 89 V CA -0.544 61.749 62.300 -0.012 0.000 0.880 89 V CB 0.754 32.568 31.823 -0.016 0.000 1.009 89 V HN 0.472 nan 8.190 nan 0.000 0.429 90 L N 6.653 127.861 121.223 -0.026 0.000 2.360 90 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 90 L C -0.581 176.317 176.870 0.046 0.000 1.057 90 L CA -0.324 54.518 54.840 0.004 0.000 0.803 90 L CB 1.366 43.409 42.059 -0.026 0.000 1.207 90 L HN 0.775 nan 8.230 nan 0.000 0.445 91 Y N 0.666 120.917 120.300 -0.080 0.000 2.409 91 Y HA 0.325 4.875 4.550 -0.000 0.000 0.343 91 Y C 0.293 176.153 175.900 -0.067 0.000 0.973 91 Y CA -0.387 57.662 58.100 -0.085 0.000 1.064 91 Y CB 1.731 40.158 38.460 -0.054 0.000 1.207 91 Y HN 0.735 nan 8.280 nan 0.000 0.452 92 D N 1.644 121.710 120.400 -0.557 0.000 2.995 92 D HA -0.032 4.608 4.640 -0.000 0.000 0.289 92 D C 0.669 176.665 176.300 -0.506 0.000 1.116 92 D CA 1.708 55.465 54.000 -0.405 0.000 0.994 92 D CB 0.319 40.958 40.800 -0.269 0.000 1.209 92 D HN 0.855 nan 8.370 nan 0.000 0.458 93 D N 0.458 120.460 120.400 -0.663 0.000 3.059 93 D HA -0.257 4.382 4.640 -0.000 0.000 0.213 93 D C -0.066 176.113 176.300 -0.203 0.000 1.144 93 D CA 1.192 54.912 54.000 -0.467 0.000 0.975 93 D CB -1.661 38.828 40.800 -0.518 0.000 1.125 93 D HN 0.457 nan 8.370 nan 0.000 0.412 94 Q N -0.070 119.629 119.800 -0.169 0.000 2.141 94 Q HA 0.434 4.774 4.340 -0.000 0.000 0.248 94 Q C 0.206 176.159 176.000 -0.078 0.000 0.834 94 Q CA -0.278 55.469 55.803 -0.094 0.000 1.096 94 Q CB 1.817 30.512 28.738 -0.073 0.000 1.189 94 Q HN 0.279 nan 8.270 nan 0.000 0.471 95 V N -0.170 119.689 119.914 -0.092 0.000 2.863 95 V HA 0.829 4.949 4.120 -0.000 0.000 0.307 95 V C -0.038 176.033 176.094 -0.038 0.000 1.061 95 V CA -0.155 62.105 62.300 -0.067 0.000 1.024 95 V CB 1.591 33.363 31.823 -0.085 0.000 1.049 95 V HN 0.301 nan 8.190 nan 0.000 0.471 96 G N 3.636 112.424 108.800 -0.020 0.000 2.682 96 G HA2 0.517 4.477 3.960 -0.000 0.000 0.300 96 G HA3 0.517 4.477 3.960 -0.000 0.000 0.300 96 G C -1.590 173.317 174.900 0.012 0.000 1.391 96 G CA -0.685 44.413 45.100 -0.003 0.000 0.990 96 G HN 0.773 nan 8.290 nan 0.000 0.501 97 K N 1.398 121.810 120.400 0.021 0.000 2.274 97 K HA 0.635 4.954 4.320 -0.000 0.000 0.262 97 K C -1.049 175.582 176.600 0.052 0.000 0.961 97 K CA -0.535 55.772 56.287 0.034 0.000 0.833 97 K CB 1.810 34.325 32.500 0.026 0.000 1.102 97 K HN 0.259 nan 8.250 nan 0.000 0.436 98 V N 2.509 122.473 119.914 0.084 0.000 2.487 98 V HA 0.389 4.509 4.120 -0.000 0.000 0.298 98 V C -0.683 175.517 176.094 0.178 0.000 1.028 98 V CA -0.877 61.493 62.300 0.116 0.000 0.860 98 V CB 1.615 33.510 31.823 0.120 0.000 0.991 98 V HN 0.762 nan 8.190 nan 0.000 0.427 99 S N 4.851 120.634 115.700 0.138 0.000 2.500 99 S HA 0.706 5.176 4.470 -0.000 0.000 0.301 99 S C -0.745 173.943 174.600 0.147 0.000 1.092 99 S CA -0.505 57.765 58.200 0.117 0.000 1.030 99 S CB 1.865 65.087 63.200 0.037 0.000 1.031 99 S HN 0.659 nan 8.310 nan 0.000 0.483 100 L N 4.385 125.724 121.223 0.193 0.000 2.276 100 L HA 0.644 4.984 4.340 -0.000 0.000 0.286 100 L C -0.859 175.989 176.870 -0.037 0.000 1.061 100 L CA -0.146 54.754 54.840 0.099 0.000 0.807 100 L CB 0.797 42.969 42.059 0.189 0.000 1.177 100 L HN 0.469 nan 8.230 nan 0.000 0.429 101 V N 4.980 124.860 119.914 -0.056 0.000 2.732 101 V HA 1.021 5.141 4.120 -0.000 0.000 0.310 101 V C 0.575 176.617 176.094 -0.087 0.000 1.053 101 V CA 0.240 62.502 62.300 -0.062 0.000 0.957 101 V CB 0.915 32.716 31.823 -0.036 0.000 1.018 101 V HN 1.074 nan 8.190 nan 0.000 0.452 102 G N 1.405 110.157 108.800 -0.079 0.000 2.392 102 G HA2 0.756 4.716 3.960 -0.000 0.000 0.260 102 G HA3 0.756 4.716 3.960 -0.000 0.000 0.260 102 G C -1.363 173.498 174.900 -0.065 0.000 1.226 102 G CA 0.249 45.298 45.100 -0.084 0.000 0.913 102 G HN 1.654 nan 8.290 nan 0.000 0.483 103 A N -1.919 120.863 122.820 -0.062 0.000 2.528 103 A HA 0.733 5.053 4.320 -0.000 0.000 0.306 103 A C 0.458 178.024 177.584 -0.030 0.000 1.042 103 A CA 1.267 53.279 52.037 -0.041 0.000 0.950 103 A CB 0.442 19.423 19.000 -0.033 0.000 1.374 103 A HN 2.742 nan 8.150 nan 0.000 0.387 104 G N 1.386 110.178 108.800 -0.012 0.000 2.141 104 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.195 104 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.195 104 G C 0.704 175.641 174.900 0.062 0.000 1.012 104 G CA 0.424 45.539 45.100 0.024 0.000 0.696 104 G HN 0.926 nan 8.290 nan 0.000 0.508 105 M N -0.318 119.295 119.600 0.020 0.000 2.476 105 M HA 0.093 4.572 4.480 -0.000 0.000 0.262 105 M C 2.314 178.647 176.300 0.055 0.000 1.079 105 M CA 1.568 56.888 55.300 0.034 0.000 1.104 105 M CB -0.114 32.467 32.600 -0.031 0.000 1.409 105 M HN 0.313 nan 8.290 nan 0.000 0.467 106 K N 0.875 121.294 120.400 0.031 0.000 2.147 106 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 106 K C 1.863 178.464 176.600 0.002 0.000 1.049 106 K CA 1.810 58.104 56.287 0.011 0.000 0.936 106 K CB 0.061 32.559 32.500 -0.002 0.000 0.722 106 K HN 0.351 nan 8.250 nan 0.000 0.446 107 S N -0.742 114.961 115.700 0.005 0.000 2.528 107 S HA -0.011 4.458 4.470 -0.000 0.000 0.219 107 S C 0.401 174.835 174.600 -0.276 0.000 0.985 107 S CA -0.099 58.034 58.200 -0.112 0.000 0.914 107 S CB -0.099 63.028 63.200 -0.123 0.000 0.776 107 S HN 0.284 nan 8.310 nan 0.000 0.526 108 H N 2.227 121.297 119.070 0.000 0.000 2.360 108 H HA 0.284 4.840 4.556 -0.000 0.000 0.233 108 H C -2.041 173.298 175.328 0.018 0.000 1.473 108 H CA -1.637 54.418 56.048 0.012 0.000 1.352 108 H CB 0.942 30.711 29.762 0.012 0.000 1.493 108 H HN 0.331 nan 8.280 nan 0.000 0.533 109 P HA -0.090 nan 4.420 nan 0.000 0.225 109 P C 1.748 179.101 177.300 0.088 0.000 1.148 109 P CA 0.713 63.849 63.100 0.059 0.000 0.779 109 P CB 0.101 31.817 31.700 0.026 0.000 0.780 110 G N 0.656 109.522 108.800 0.111 0.000 2.475 110 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 110 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 110 G C 1.653 176.666 174.900 0.189 0.000 1.125 110 G CA 0.647 45.826 45.100 0.131 0.000 0.755 110 G HN 0.183 nan 8.290 nan 0.000 0.565 111 V N 0.913 120.946 119.914 0.198 0.000 2.255 111 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 111 V C 3.167 179.432 176.094 0.285 0.000 1.051 111 V CA 2.461 64.909 62.300 0.247 0.000 1.018 111 V CB -0.970 30.884 31.823 0.052 0.000 0.641 111 V HN 0.407 nan 8.190 nan 0.000 0.445 112 T N 0.195 114.842 114.554 0.155 0.000 2.788 112 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 112 T C 2.016 176.831 174.700 0.192 0.000 1.044 112 T CA 1.544 63.721 62.100 0.129 0.000 1.139 112 T CB -0.421 68.467 68.868 0.033 0.000 0.867 112 T HN 0.577 nan 8.240 nan 0.000 0.454 113 A N 1.709 124.624 122.820 0.159 0.000 1.877 113 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 113 A C 2.201 179.876 177.584 0.153 0.000 1.186 113 A CA 1.595 53.710 52.037 0.131 0.000 0.620 113 A CB -0.567 18.488 19.000 0.092 0.000 0.822 113 A HN 0.553 nan 8.150 nan 0.000 0.443 114 E N -1.483 118.830 120.200 0.189 0.000 2.153 114 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 114 E C 1.709 178.384 176.600 0.125 0.000 0.988 114 E CA 1.111 57.570 56.400 0.098 0.000 0.811 114 E CB -0.257 29.482 29.700 0.066 0.000 0.746 114 E HN 0.714 nan 8.360 nan 0.000 0.466 115 F N 0.849 120.970 119.950 0.285 0.000 2.075 115 F HA -0.274 4.253 4.527 -0.000 0.000 0.297 115 F C 2.237 178.097 175.800 0.100 0.000 1.113 115 F CA 1.361 59.532 58.000 0.285 0.000 1.218 115 F CB -0.005 39.148 39.000 0.255 0.000 0.984 115 F HN -0.036 nan 8.300 nan 0.000 0.472 116 M N 0.788 120.613 119.600 0.374 0.000 2.065 116 M HA -0.243 4.237 4.480 -0.000 0.000 0.259 116 M C 2.023 178.365 176.300 0.070 0.000 1.069 116 M CA 1.888 57.314 55.300 0.210 0.000 1.110 116 M CB -0.873 31.823 32.600 0.159 0.000 1.328 116 M HN 0.172 nan 8.290 nan 0.000 0.405 117 E N -0.656 119.568 120.200 0.040 0.000 2.153 117 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 117 E C 1.990 178.549 176.600 -0.069 0.000 0.988 117 E CA 1.096 57.487 56.400 -0.015 0.000 0.811 117 E CB -0.302 29.386 29.700 -0.020 0.000 0.746 117 E HN 0.559 nan 8.360 nan 0.000 0.466 118 A N 1.109 123.854 122.820 -0.125 0.000 1.940 118 A HA -0.159 4.160 4.320 -0.000 0.000 0.219 118 A C 2.124 179.620 177.584 -0.146 0.000 1.176 118 A CA 1.069 52.992 52.037 -0.190 0.000 0.631 118 A CB -0.427 18.383 19.000 -0.318 0.000 0.814 118 A HN 0.152 nan 8.150 nan 0.000 0.446 119 L N -1.272 119.878 121.223 -0.122 0.000 2.270 119 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 119 L C 2.669 179.515 176.870 -0.040 0.000 1.104 119 L CA 1.160 55.952 54.840 -0.080 0.000 0.804 119 L CB -0.566 41.462 42.059 -0.051 0.000 0.937 119 L HN 0.551 nan 8.230 nan 0.000 0.450 120 R N 0.771 121.254 120.500 -0.028 0.000 2.081 120 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 120 R C 1.438 177.722 176.300 -0.028 0.000 1.131 120 R CA 1.966 58.055 56.100 -0.018 0.000 0.960 120 R CB -0.065 30.229 30.300 -0.010 0.000 0.856 120 R HN 0.272 nan 8.270 nan 0.000 0.436 121 D N -0.109 120.265 120.400 -0.042 0.000 2.317 121 D HA -0.074 4.566 4.640 -0.000 0.000 0.211 121 D C 1.347 177.623 176.300 -0.041 0.000 0.966 121 D CA 0.622 54.597 54.000 -0.043 0.000 0.876 121 D CB 0.439 41.206 40.800 -0.055 0.000 0.927 121 D HN 0.156 nan 8.370 nan 0.000 0.519 122 V N 0.867 120.755 119.914 -0.044 0.000 3.542 122 V HA 0.085 4.205 4.120 -0.000 0.000 0.296 122 V C 0.353 176.430 176.094 -0.027 0.000 1.364 122 V CA 0.116 62.394 62.300 -0.037 0.000 1.118 122 V CB -0.921 30.875 31.823 -0.044 0.000 0.972 122 V HN 0.291 nan 8.190 nan 0.000 0.430 123 N N 0.857 119.543 118.700 -0.024 0.000 2.708 123 N HA -0.169 4.571 4.740 -0.000 0.000 0.255 123 N C -0.458 175.044 175.510 -0.013 0.000 1.046 123 N CA 0.697 53.738 53.050 -0.016 0.000 0.715 123 N CB -0.622 37.857 38.487 -0.014 0.000 0.895 123 N HN 0.586 nan 8.380 nan 0.000 0.545 124 V N -0.512 119.394 119.914 -0.013 0.000 2.487 124 V HA 0.538 4.657 4.120 -0.000 0.000 0.298 124 V C 0.134 176.230 176.094 0.003 0.000 1.028 124 V CA -1.141 61.154 62.300 -0.008 0.000 0.860 124 V CB 1.807 33.623 31.823 -0.012 0.000 0.991 124 V HN 0.328 nan 8.190 nan 0.000 0.427 125 N N 3.432 122.135 118.700 0.006 0.000 2.472 125 N HA 0.519 5.258 4.740 -0.000 0.000 0.277 125 N C -0.629 174.894 175.510 0.022 0.000 1.081 125 N CA -0.379 52.678 53.050 0.012 0.000 0.973 125 N CB 0.962 39.453 38.487 0.006 0.000 1.105 125 N HN 0.809 nan 8.380 nan 0.000 0.470 126 I N 3.023 123.613 120.570 0.033 0.000 2.337 126 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 126 I C 1.237 177.370 176.117 0.028 0.000 1.046 126 I CA 0.023 61.351 61.300 0.046 0.000 1.324 126 I CB 0.979 39.021 38.000 0.071 0.000 1.409 126 I HN 0.665 nan 8.210 nan 0.000 0.494 127 E N 5.437 125.648 120.200 0.019 0.000 2.102 127 E HA 0.149 4.499 4.350 -0.000 0.000 0.190 127 E C 0.090 176.693 176.600 0.003 0.000 0.971 127 E CA 0.615 57.018 56.400 0.005 0.000 0.821 127 E CB 0.663 30.359 29.700 -0.006 0.000 0.777 127 E HN 0.471 nan 8.360 nan 0.000 0.460 128 L N 0.664 121.892 121.223 0.008 0.000 2.409 128 L HA 0.516 4.856 4.340 -0.000 0.000 0.262 128 L C -1.750 175.123 176.870 0.006 0.000 0.992 128 L CA -0.636 54.206 54.840 0.003 0.000 0.817 128 L CB 2.047 44.103 42.059 -0.005 0.000 1.350 128 L HN -0.102 nan 8.230 nan 0.000 0.411 129 I N 2.543 123.108 120.570 -0.007 0.000 2.619 129 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 129 I C -1.057 175.036 176.117 -0.040 0.000 1.100 129 I CA -0.411 60.872 61.300 -0.029 0.000 1.043 129 I CB 2.369 40.351 38.000 -0.030 0.000 1.239 129 I HN 0.584 nan 8.210 nan 0.000 0.420 130 S N 2.254 117.917 115.700 -0.062 0.000 2.706 130 S HA 0.615 5.085 4.470 -0.000 0.000 0.270 130 S C -0.535 174.011 174.600 -0.091 0.000 1.163 130 S CA -0.743 57.421 58.200 -0.060 0.000 1.042 130 S CB 1.511 64.689 63.200 -0.037 0.000 1.079 130 S HN 0.749 nan 8.310 nan 0.000 0.474 131 T N -0.427 114.069 114.554 -0.096 0.000 2.940 131 T HA 0.940 5.290 4.350 -0.000 0.000 0.288 131 T C -0.034 174.616 174.700 -0.083 0.000 1.045 131 T CA -0.314 61.715 62.100 -0.118 0.000 1.018 131 T CB 1.676 70.455 68.868 -0.148 0.000 1.151 131 T HN 1.456 nan 8.240 nan 0.000 0.529 132 S N -0.440 115.210 115.700 -0.084 0.000 2.688 132 S HA 0.429 4.899 4.470 -0.000 0.000 0.275 132 S C 0.552 175.116 174.600 -0.061 0.000 1.175 132 S CA -0.923 57.240 58.200 -0.061 0.000 0.818 132 S CB 1.039 64.208 63.200 -0.052 0.000 1.157 132 S HN 0.734 nan 8.310 nan 0.000 0.482 133 E N 0.273 120.446 120.200 -0.044 0.000 2.331 133 E HA -0.077 4.273 4.350 -0.000 0.000 0.199 133 E C 1.339 177.912 176.600 -0.046 0.000 1.008 133 E CA 1.635 58.013 56.400 -0.037 0.000 0.843 133 E CB -0.434 29.252 29.700 -0.024 0.000 0.761 133 E HN 0.688 nan 8.360 nan 0.000 0.507 134 I N -3.186 117.352 120.570 -0.052 0.000 4.154 134 I HA 0.307 4.477 4.170 -0.000 0.000 0.334 134 I C 0.471 176.547 176.117 -0.069 0.000 1.371 134 I CA -0.342 60.925 61.300 -0.055 0.000 1.110 134 I CB 0.724 38.699 38.000 -0.041 0.000 1.085 134 I HN -0.217 nan 8.210 nan 0.000 0.398 135 R N 1.884 122.333 120.500 -0.084 0.000 2.522 135 R HA 0.567 4.907 4.340 -0.000 0.000 0.273 135 R C -1.910 174.300 176.300 -0.150 0.000 1.133 135 R CA -0.517 55.524 56.100 -0.099 0.000 0.969 135 R CB 2.101 32.358 30.300 -0.071 0.000 1.235 135 R HN 0.223 nan 8.270 nan 0.000 0.433 136 I N 3.204 123.641 120.570 -0.221 0.000 2.359 136 I HA 0.310 4.480 4.170 -0.000 0.000 0.284 136 I C -0.430 175.444 176.117 -0.406 0.000 1.018 136 I CA -0.506 60.549 61.300 -0.408 0.000 1.173 136 I CB 1.937 39.514 38.000 -0.705 0.000 1.326 136 I HN 0.439 nan 8.210 nan 0.000 0.462 137 S N 5.447 120.990 115.700 -0.261 0.000 2.482 137 S HA 0.723 5.193 4.470 -0.000 0.000 0.303 137 S C -0.359 174.193 174.600 -0.079 0.000 1.091 137 S CA -0.671 57.463 58.200 -0.110 0.000 1.057 137 S CB 2.347 65.516 63.200 -0.053 0.000 1.031 137 S HN 0.460 nan 8.310 nan 0.000 0.485 138 V N 1.329 121.268 119.914 0.042 0.000 2.876 138 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 138 V C -0.989 175.144 176.094 0.065 0.000 1.085 138 V CA -1.049 61.292 62.300 0.069 0.000 0.945 138 V CB 1.309 33.234 31.823 0.170 0.000 1.017 138 V HN 0.756 nan 8.190 nan 0.000 0.428 139 L N 5.190 126.435 121.223 0.036 0.000 2.312 139 L HA 0.708 5.048 4.340 -0.000 0.000 0.281 139 L C 0.001 176.886 176.870 0.025 0.000 1.070 139 L CA -0.395 54.459 54.840 0.022 0.000 0.805 139 L CB 1.310 43.368 42.059 -0.002 0.000 1.174 139 L HN 0.844 nan 8.230 nan 0.000 0.434 140 I N -0.897 119.684 120.570 0.019 0.000 3.343 140 I HA 0.592 4.762 4.170 -0.000 0.000 0.315 140 I C -0.596 175.519 176.117 -0.004 0.000 1.153 140 I CA -1.434 59.874 61.300 0.013 0.000 0.952 140 I CB 1.517 39.532 38.000 0.024 0.000 1.287 140 I HN 0.327 nan 8.210 nan 0.000 0.472 141 R N 2.141 122.637 120.500 -0.008 0.000 2.570 141 R HA 0.040 4.380 4.340 -0.000 0.000 0.277 141 R C 1.111 177.404 176.300 -0.011 0.000 1.039 141 R CA 0.278 56.368 56.100 -0.015 0.000 1.065 141 R CB -0.065 30.226 30.300 -0.014 0.000 0.964 141 R HN 0.901 nan 8.270 nan 0.000 0.428 142 E N 1.544 121.734 120.200 -0.017 0.000 2.209 142 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 142 E C -0.302 176.295 176.600 -0.006 0.000 0.993 142 E CA 1.911 58.304 56.400 -0.011 0.000 0.819 142 E CB 0.007 29.697 29.700 -0.017 0.000 0.745 142 E HN 0.584 nan 8.360 nan 0.000 0.477 143 D N 0.903 121.298 120.400 -0.008 0.000 2.347 143 D HA -0.073 4.567 4.640 -0.000 0.000 0.215 143 D C 0.775 177.073 176.300 -0.005 0.000 0.976 143 D CA 0.885 54.882 54.000 -0.006 0.000 0.884 143 D CB 0.079 40.874 40.800 -0.008 0.000 0.915 143 D HN 0.206 nan 8.370 nan 0.000 0.526 144 D N -0.089 120.309 120.400 -0.004 0.000 2.349 144 D HA 0.052 4.692 4.640 -0.000 0.000 0.215 144 D C 2.011 178.310 176.300 -0.002 0.000 1.016 144 D CA 0.011 54.009 54.000 -0.004 0.000 0.870 144 D CB 0.045 40.843 40.800 -0.004 0.000 0.917 144 D HN 0.217 nan 8.370 nan 0.000 0.524 145 L N 0.746 121.971 121.223 0.003 0.000 1.978 145 L HA -0.273 4.067 4.340 -0.000 0.000 0.218 145 L C 1.756 178.632 176.870 0.010 0.000 1.075 145 L CA 1.662 56.508 54.840 0.010 0.000 0.767 145 L CB -0.407 41.660 42.059 0.013 0.000 0.890 145 L HN -0.026 nan 8.230 nan 0.000 0.434 146 D N -0.186 120.219 120.400 0.009 0.000 2.123 146 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 146 D C 2.151 178.456 176.300 0.009 0.000 0.992 146 D CA 1.425 55.433 54.000 0.012 0.000 0.833 146 D CB -0.172 40.632 40.800 0.007 0.000 0.954 146 D HN 0.391 nan 8.370 nan 0.000 0.455 147 A N 1.067 123.886 122.820 -0.002 0.000 1.845 147 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 147 A C 2.319 179.890 177.584 -0.021 0.000 1.195 147 A CA 2.334 54.364 52.037 -0.011 0.000 0.616 147 A CB -1.221 17.770 19.000 -0.015 0.000 0.832 147 A HN 0.225 nan 8.150 nan 0.000 0.443 148 A N -0.114 122.691 122.820 -0.026 0.000 1.896 148 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 148 A C 2.567 180.114 177.584 -0.062 0.000 1.206 148 A CA 3.095 55.101 52.037 -0.052 0.000 0.647 148 A CB -1.305 17.678 19.000 -0.029 0.000 0.828 148 A HN 1.253 nan 8.150 nan 0.000 0.455 149 A N -1.019 121.795 122.820 -0.011 0.000 1.858 149 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 149 A C 2.285 179.923 177.584 0.090 0.000 1.190 149 A CA 1.780 53.833 52.037 0.028 0.000 0.617 149 A CB -0.597 18.447 19.000 0.072 0.000 0.827 149 A HN 0.543 nan 8.150 nan 0.000 0.443 150 R N -0.405 120.145 120.500 0.083 0.000 2.094 150 R HA -0.209 4.131 4.340 -0.000 0.000 0.239 150 R C 2.349 178.684 176.300 0.058 0.000 1.137 150 R CA 1.759 57.913 56.100 0.091 0.000 0.943 150 R CB -0.497 29.821 30.300 0.029 0.000 0.850 150 R HN 0.473 nan 8.270 nan 0.000 0.433 151 A N 0.933 123.743 122.820 -0.017 0.000 1.933 151 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 151 A C 2.270 179.785 177.584 -0.115 0.000 1.175 151 A CA 1.245 53.239 52.037 -0.071 0.000 0.628 151 A CB -0.513 18.425 19.000 -0.102 0.000 0.814 151 A HN 0.345 nan 8.150 nan 0.000 0.444 152 L N -1.410 119.734 121.223 -0.132 0.000 2.083 152 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 152 L C 2.662 179.515 176.870 -0.029 0.000 1.083 152 L CA 1.327 56.090 54.840 -0.127 0.000 0.752 152 L CB -0.729 41.243 42.059 -0.145 0.000 0.899 152 L HN 0.473 nan 8.230 nan 0.000 0.433 153 H N 0.118 119.201 119.070 0.022 0.000 2.353 153 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 153 H C 2.181 177.510 175.328 0.002 0.000 1.090 153 H CA 1.613 57.684 56.048 0.039 0.000 1.327 153 H CB 0.115 29.888 29.762 0.017 0.000 1.383 153 H HN 0.483 nan 8.280 nan 0.000 0.508 154 E N 0.288 120.532 120.200 0.074 0.000 2.072 154 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 154 E C 2.333 178.884 176.600 -0.082 0.000 0.985 154 E CA 0.751 57.149 56.400 -0.004 0.000 0.801 154 E CB 0.072 29.754 29.700 -0.030 0.000 0.750 154 E HN 0.221 nan 8.360 nan 0.000 0.452 155 Q N 0.348 120.024 119.800 -0.206 0.000 2.030 155 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 155 Q C 1.563 177.326 176.000 -0.395 0.000 0.986 155 Q CA 1.836 57.384 55.803 -0.425 0.000 0.843 155 Q CB -0.196 28.058 28.738 -0.807 0.000 0.904 155 Q HN 0.230 nan 8.270 nan 0.000 0.420 156 F N -0.110 119.826 119.950 -0.023 0.000 2.530 156 F HA 0.285 4.812 4.527 -0.000 0.000 0.292 156 F C 0.553 176.355 175.800 0.004 0.000 1.109 156 F CA 0.360 58.352 58.000 -0.014 0.000 1.450 156 F CB -0.086 38.897 39.000 -0.028 0.000 1.114 156 F HN 0.091 nan 8.300 nan 0.000 0.560 157 Q N 0.000 119.905 119.800 0.176 0.000 2.315 157 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 157 Q CA 0.000 55.887 55.803 0.140 0.000 1.022 157 Q CB 0.000 28.790 28.738 0.087 0.000 1.108 157 Q HN 0.000 nan 8.270 nan 0.000 0.481