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 3gzp_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 T N 0.755 115.344 114.554 0.058 0.000 2.910 2 T HA 0.590 4.939 4.350 -0.002 0.000 0.293 2 T C -0.138 174.611 174.700 0.082 0.000 1.015 2 T CA 0.213 62.347 62.100 0.057 0.000 1.094 2 T CB 0.321 69.213 68.868 0.040 0.000 0.968 2 T HN 0.489 nan 8.240 nan 0.000 0.521 3 K N 2.085 122.531 120.400 0.076 0.000 2.426 3 K HA 0.801 5.120 4.320 -0.002 0.000 0.251 3 K C -1.037 175.604 176.600 0.068 0.000 0.941 3 K CA -1.186 55.160 56.287 0.099 0.000 0.808 3 K CB 2.392 34.959 32.500 0.111 0.000 1.265 3 K HN 0.692 nan 8.250 nan 0.000 0.432 4 A N 1.092 123.967 122.820 0.092 0.000 2.532 4 A HA 0.865 5.184 4.320 -0.002 0.000 0.290 4 A C -1.555 176.107 177.584 0.129 0.000 1.143 4 A CA -0.794 51.276 52.037 0.054 0.000 0.728 4 A CB 2.092 21.049 19.000 -0.071 0.000 1.317 4 A HN 0.432 nan 8.150 nan 0.000 0.414 5 V N -1.116 118.854 119.914 0.093 0.000 3.188 5 V HA 0.721 4.840 4.120 -0.002 0.000 0.305 5 V C -1.547 174.609 176.094 0.104 0.000 1.232 5 V CA -0.196 62.169 62.300 0.109 0.000 1.043 5 V CB 1.924 33.756 31.823 0.015 0.000 1.068 5 V HN 1.822 nan 8.190 nan 0.000 0.439 6 C N 4.268 123.638 119.300 0.118 0.000 2.642 6 C HA 0.735 5.194 4.460 -0.002 0.000 0.344 6 C C -1.044 173.980 174.990 0.056 0.000 1.110 6 C CA -0.333 58.742 59.018 0.096 0.000 1.298 6 C CB 0.782 28.634 27.740 0.188 0.000 1.827 6 C HN 0.831 nan 8.230 nan 0.000 0.467 7 V N 7.544 127.476 119.914 0.030 0.000 2.318 7 V HA 0.335 4.454 4.120 -0.002 0.000 0.271 7 V C 0.201 176.308 176.094 0.022 0.000 1.030 7 V CA -0.136 62.175 62.300 0.019 0.000 0.844 7 V CB 0.970 32.797 31.823 0.007 0.000 1.015 7 V HN 0.752 nan 8.190 nan 0.000 0.460 8 L N 5.938 127.178 121.223 0.029 0.000 2.331 8 L HA 0.514 4.853 4.340 -0.002 0.000 0.278 8 L C 0.246 177.121 176.870 0.007 0.000 1.106 8 L CA 0.154 55.010 54.840 0.027 0.000 0.824 8 L CB 0.568 42.656 42.059 0.048 0.000 1.142 8 L HN 0.552 nan 8.230 nan 0.000 0.443 9 K N 1.630 122.029 120.400 -0.001 0.000 2.527 9 K HA 0.750 5.069 4.320 -0.002 0.000 0.260 9 K C -0.695 175.896 176.600 -0.016 0.000 0.937 9 K CA -0.708 55.574 56.287 -0.009 0.000 0.826 9 K CB 2.615 35.110 32.500 -0.008 0.000 1.359 9 K HN 0.727 nan 8.250 nan 0.000 0.434 10 G N 0.512 109.301 108.800 -0.018 0.000 2.682 10 G HA2 0.179 4.138 3.960 -0.002 0.000 0.290 10 G HA3 0.179 4.138 3.960 -0.002 0.000 0.290 10 G C -0.394 174.496 174.900 -0.017 0.000 1.425 10 G CA -0.531 44.556 45.100 -0.022 0.000 0.807 10 G HN 0.502 nan 8.290 nan 0.000 0.482 11 D N -0.203 120.188 120.400 -0.016 0.000 2.158 11 D HA -0.013 4.626 4.640 -0.002 0.000 0.197 11 D C 1.948 178.242 176.300 -0.010 0.000 0.995 11 D CA 1.740 55.733 54.000 -0.011 0.000 0.846 11 D CB -0.257 40.537 40.800 -0.010 0.000 0.941 11 D HN 0.527 nan 8.370 nan 0.000 0.456 12 G N 0.051 108.845 108.800 -0.011 0.000 2.516 12 G HA2 0.222 4.181 3.960 -0.002 0.000 0.276 12 G HA3 0.222 4.181 3.960 -0.002 0.000 0.276 12 G C -1.662 173.231 174.900 -0.012 0.000 1.390 12 G CA -0.523 44.571 45.100 -0.009 0.000 1.050 12 G HN 0.030 nan 8.290 nan 0.000 0.519 13 P HA 0.093 nan 4.420 nan 0.000 0.241 13 P C 0.320 177.608 177.300 -0.020 0.000 1.191 13 P CA -0.127 62.966 63.100 -0.012 0.000 0.771 13 P CB 0.009 31.704 31.700 -0.009 0.000 0.929 14 V N 1.976 121.873 119.914 -0.028 0.000 2.599 14 V HA 0.136 4.255 4.120 -0.002 0.000 0.300 14 V C 0.501 176.578 176.094 -0.029 0.000 1.034 14 V CA 0.421 62.697 62.300 -0.041 0.000 1.115 14 V CB -0.659 31.131 31.823 -0.056 0.000 0.934 14 V HN 0.304 nan 8.190 nan 0.000 0.485 15 Q N 3.536 123.320 119.800 -0.027 0.000 2.594 15 Q HA 0.737 5.076 4.340 -0.002 0.000 0.278 15 Q C -0.715 175.276 176.000 -0.015 0.000 0.961 15 Q CA -0.523 55.270 55.803 -0.016 0.000 0.844 15 Q CB 2.121 30.852 28.738 -0.012 0.000 1.475 15 Q HN 0.993 nan 8.270 nan 0.000 0.389 16 G N 0.779 109.575 108.800 -0.006 0.000 2.441 16 G HA2 0.534 4.493 3.960 -0.002 0.000 0.294 16 G HA3 0.534 4.493 3.960 -0.002 0.000 0.294 16 G C -1.821 173.078 174.900 -0.003 0.000 1.393 16 G CA -0.785 44.310 45.100 -0.008 0.000 0.796 16 G HN 0.582 nan 8.290 nan 0.000 0.494 17 I N 0.758 121.319 120.570 -0.015 0.000 2.533 17 I HA 0.459 4.628 4.170 -0.002 0.000 0.290 17 I C -0.907 175.166 176.117 -0.073 0.000 1.056 17 I CA -0.851 60.432 61.300 -0.028 0.000 1.057 17 I CB 1.985 39.968 38.000 -0.029 0.000 1.240 17 I HN 0.182 nan 8.210 nan 0.000 0.423 18 I N 4.898 125.416 120.570 -0.086 0.000 2.545 18 I HA 0.389 4.558 4.170 -0.002 0.000 0.292 18 I C -0.595 175.296 176.117 -0.376 0.000 1.040 18 I CA -0.722 60.449 61.300 -0.215 0.000 1.068 18 I CB 1.922 39.877 38.000 -0.075 0.000 1.251 18 I HN 0.580 nan 8.210 nan 0.000 0.424 19 N N 4.814 123.022 118.700 -0.820 0.000 2.314 19 N HA 0.676 5.415 4.740 -0.002 0.000 0.304 19 N C -1.464 173.334 175.510 -1.185 0.000 1.073 19 N CA -0.374 52.061 53.050 -1.024 0.000 0.822 19 N CB 2.000 39.474 38.487 -1.690 0.000 1.280 19 N HN 0.239 nan 8.380 nan 0.000 0.489 20 F N 0.490 120.152 119.950 -0.480 0.000 2.529 20 F HA 0.453 4.979 4.527 -0.003 0.000 0.320 20 F C 0.099 175.872 175.800 -0.046 0.000 1.118 20 F CA -0.672 57.214 58.000 -0.190 0.000 0.915 20 F CB 1.912 40.859 39.000 -0.087 0.000 1.161 20 F HN 0.311 nan 8.300 nan 0.000 0.445 21 E N 2.465 122.848 120.200 0.305 0.000 2.308 21 E HA 0.283 4.632 4.350 -0.002 0.000 0.275 21 E C -1.753 174.994 176.600 0.246 0.000 0.890 21 E CA -0.663 55.923 56.400 0.311 0.000 0.754 21 E CB 2.128 32.106 29.700 0.464 0.000 1.207 21 E HN 0.731 nan 8.360 nan 0.000 0.426 22 Q N 4.564 124.468 119.800 0.174 0.000 2.695 22 Q HA 0.216 4.555 4.340 -0.002 0.000 0.246 22 Q C -0.072 175.986 176.000 0.097 0.000 0.961 22 Q CA -0.237 55.644 55.803 0.131 0.000 0.708 22 Q CB 0.877 29.685 28.738 0.116 0.000 1.282 22 Q HN 0.555 nan 8.270 nan 0.000 0.482 23 K N 0.670 121.122 120.400 0.088 0.000 2.063 23 K HA -0.091 4.229 4.320 -0.002 0.000 0.208 23 K C 0.219 176.849 176.600 0.050 0.000 1.048 23 K CA 1.045 57.371 56.287 0.065 0.000 0.928 23 K CB 0.264 32.795 32.500 0.052 0.000 0.713 23 K HN 0.371 nan 8.250 nan 0.000 0.442 24 E N 0.524 120.753 120.200 0.048 0.000 2.227 24 E HA 0.239 4.588 4.350 -0.002 0.000 0.268 24 E C -0.928 175.694 176.600 0.037 0.000 0.907 24 E CA -0.523 55.899 56.400 0.037 0.000 0.786 24 E CB 2.012 31.730 29.700 0.030 0.000 1.191 24 E HN -0.123 nan 8.360 nan 0.000 0.411 25 S N 1.978 117.695 115.700 0.028 0.000 2.558 25 S HA -0.061 4.408 4.470 -0.002 0.000 0.293 25 S C 1.085 175.697 174.600 0.021 0.000 1.292 25 S CA 0.665 58.878 58.200 0.022 0.000 1.063 25 S CB -0.040 63.168 63.200 0.014 0.000 0.831 25 S HN 0.718 nan 8.310 nan 0.000 0.499 26 N N 0.537 119.248 118.700 0.019 0.000 2.951 26 N HA -0.162 4.577 4.740 -0.002 0.000 0.218 26 N C 0.478 176.006 175.510 0.029 0.000 0.858 26 N CA 1.788 54.847 53.050 0.015 0.000 1.050 26 N CB -1.643 36.847 38.487 0.004 0.000 1.012 26 N HN 0.772 nan 8.380 nan 0.000 0.611 27 G N -0.213 108.609 108.800 0.037 0.000 2.647 27 G HA2 0.383 4.343 3.960 -0.002 0.000 0.271 27 G HA3 0.383 4.343 3.960 -0.002 0.000 0.271 27 G C -2.371 172.566 174.900 0.061 0.000 1.300 27 G CA -0.169 44.957 45.100 0.044 0.000 0.997 27 G HN 0.318 nan 8.290 nan 0.000 0.533 28 P HA 0.341 nan 4.420 nan 0.000 0.276 28 P C -0.636 176.729 177.300 0.109 0.000 1.244 28 P CA -0.519 62.630 63.100 0.082 0.000 0.801 28 P CB 1.312 33.054 31.700 0.069 0.000 1.006 29 V N 2.670 122.666 119.914 0.136 0.000 2.370 29 V HA 0.250 4.369 4.120 -0.002 0.000 0.283 29 V C 0.469 176.680 176.094 0.195 0.000 1.023 29 V CA -0.570 61.841 62.300 0.185 0.000 0.857 29 V CB 0.755 32.715 31.823 0.228 0.000 0.985 29 V HN 0.407 nan 8.190 nan 0.000 0.443 30 K N 3.700 124.237 120.400 0.228 0.000 2.258 30 K HA 0.583 4.902 4.320 -0.002 0.000 0.284 30 K C -0.916 175.877 176.600 0.320 0.000 1.051 30 K CA -0.363 56.083 56.287 0.265 0.000 0.923 30 K CB 1.640 34.295 32.500 0.259 0.000 1.046 30 K HN 0.469 nan 8.250 nan 0.000 0.474 31 V N 4.124 124.166 119.914 0.213 0.000 2.444 31 V HA 0.517 4.636 4.120 -0.002 0.000 0.294 31 V C -1.031 175.139 176.094 0.126 0.000 1.022 31 V CA -0.823 61.447 62.300 -0.050 0.000 0.850 31 V CB 0.501 32.266 31.823 -0.097 0.000 0.992 31 V HN 0.928 nan 8.190 nan 0.000 0.426 32 W N 3.545 124.717 121.300 -0.213 0.000 3.479 32 W HA 0.896 5.556 4.660 -0.000 0.000 0.304 32 W C -0.326 176.117 176.519 -0.126 0.000 1.243 32 W CA -0.190 57.075 57.345 -0.133 0.000 1.202 32 W CB 1.175 30.584 29.460 -0.086 0.000 1.346 32 W HN 0.934 nan 8.180 nan 0.000 0.539 33 G N 0.598 109.397 108.800 -0.001 0.000 2.341 33 G HA2 0.513 4.472 3.960 -0.002 0.000 0.299 33 G HA3 0.513 4.472 3.960 -0.002 0.000 0.299 33 G C -1.838 173.055 174.900 -0.011 0.000 1.274 33 G CA -0.451 44.612 45.100 -0.061 0.000 0.853 33 G HN 0.831 nan 8.290 nan 0.000 0.493 34 S N -1.107 114.577 115.700 -0.027 0.000 2.548 34 S HA 0.812 5.281 4.470 -0.002 0.000 0.286 34 S C -1.040 173.535 174.600 -0.042 0.000 1.098 34 S CA -0.632 57.551 58.200 -0.027 0.000 0.930 34 S CB 1.035 64.234 63.200 -0.002 0.000 1.070 34 S HN 0.588 nan 8.310 nan 0.000 0.480 35 I N 3.713 124.251 120.570 -0.054 0.000 2.582 35 I HA 0.486 4.655 4.170 -0.002 0.000 0.292 35 I C -0.559 175.530 176.117 -0.046 0.000 1.066 35 I CA -0.824 60.445 61.300 -0.053 0.000 1.053 35 I CB 2.270 40.223 38.000 -0.078 0.000 1.241 35 I HN 0.607 nan 8.210 nan 0.000 0.421 36 K N 2.739 123.117 120.400 -0.037 0.000 2.352 36 K HA 0.886 5.205 4.320 -0.002 0.000 0.240 36 K C 0.486 177.064 176.600 -0.038 0.000 1.017 36 K CA -0.571 55.698 56.287 -0.030 0.000 0.851 36 K CB 1.929 34.418 32.500 -0.017 0.000 1.261 36 K HN 0.750 nan 8.250 nan 0.000 0.451 37 G N 0.119 108.901 108.800 -0.030 0.000 2.141 37 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.231 37 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.231 37 G C -0.412 174.460 174.900 -0.047 0.000 0.984 37 G CA 0.029 45.111 45.100 -0.030 0.000 0.660 37 G HN 0.350 nan 8.290 nan 0.000 0.525 38 L N 1.605 122.790 121.223 -0.063 0.000 2.325 38 L HA 0.610 4.949 4.340 -0.002 0.000 0.279 38 L C 1.518 178.417 176.870 0.048 0.000 1.054 38 L CA -0.256 54.521 54.840 -0.106 0.000 0.804 38 L CB 1.457 43.378 42.059 -0.229 0.000 1.200 38 L HN 0.345 nan 8.230 nan 0.000 0.436 39 T N -0.357 114.283 114.554 0.142 0.000 2.906 39 T HA -0.024 4.326 4.350 -0.002 0.000 0.320 39 T C 0.173 175.007 174.700 0.224 0.000 1.088 39 T CA -0.449 61.757 62.100 0.176 0.000 1.120 39 T CB 0.602 69.582 68.868 0.186 0.000 1.000 39 T HN 0.689 nan 8.240 nan 0.000 0.550 40 E N 1.581 121.847 120.200 0.110 0.000 2.376 40 E HA 0.457 4.807 4.350 -0.002 0.000 0.266 40 E C 0.629 177.251 176.600 0.036 0.000 1.009 40 E CA 0.515 56.961 56.400 0.076 0.000 0.902 40 E CB -0.259 29.464 29.700 0.038 0.000 0.972 40 E HN 1.100 nan 8.360 nan 0.000 0.439 41 G N 2.634 111.440 108.800 0.010 0.000 2.250 41 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.252 41 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.252 41 G C -1.690 173.128 174.900 -0.137 0.000 1.325 41 G CA -0.691 44.362 45.100 -0.078 0.000 1.091 41 G HN 0.472 nan 8.290 nan 0.000 0.476 42 L N 1.573 122.656 121.223 -0.233 0.000 2.317 42 L HA 0.714 5.053 4.340 -0.002 0.000 0.281 42 L C -0.091 176.567 176.870 -0.354 0.000 1.024 42 L CA -0.562 54.169 54.840 -0.183 0.000 0.810 42 L CB 1.677 43.687 42.059 -0.081 0.000 1.240 42 L HN 0.618 nan 8.230 nan 0.000 0.427 43 H N 1.500 120.601 119.070 0.052 0.000 2.679 43 H HA 0.390 4.946 4.556 -0.000 0.000 0.360 43 H C -0.032 175.387 175.328 0.152 0.000 1.105 43 H CA -0.866 55.248 56.048 0.109 0.000 1.196 43 H CB 1.935 31.759 29.762 0.105 0.000 1.636 43 H HN 0.739 nan 8.280 nan 0.000 0.531 44 G N 1.464 110.465 108.800 0.335 0.000 2.353 44 G HA2 0.138 4.097 3.960 -0.002 0.000 0.239 44 G HA3 0.138 4.097 3.960 -0.002 0.000 0.239 44 G C -0.887 174.249 174.900 0.394 0.000 1.295 44 G CA 0.135 45.422 45.100 0.311 0.000 0.884 44 G HN 0.400 nan 8.290 nan 0.000 0.537 45 F N 3.152 122.938 119.950 -0.272 0.000 2.810 45 F HA 0.443 4.968 4.527 -0.003 0.000 0.373 45 F C -0.544 175.070 175.800 -0.309 0.000 1.174 45 F CA -1.137 56.787 58.000 -0.126 0.000 1.141 45 F CB 0.776 39.736 39.000 -0.067 0.000 1.420 45 F HN 0.559 nan 8.300 nan 0.000 0.518 46 H N 2.213 121.315 119.070 0.053 0.000 2.690 46 H HA 0.655 5.210 4.556 -0.002 0.000 0.368 46 H C -1.005 174.310 175.328 -0.023 0.000 1.150 46 H CA -1.154 54.875 56.048 -0.032 0.000 1.174 46 H CB 2.213 31.980 29.762 0.008 0.000 1.684 46 H HN 0.144 nan 8.280 nan 0.000 0.538 47 V N 3.809 123.757 119.914 0.056 0.000 2.348 47 V HA 0.103 4.222 4.120 -0.002 0.000 0.270 47 V C 0.283 176.429 176.094 0.086 0.000 1.037 47 V CA -0.431 61.908 62.300 0.065 0.000 0.872 47 V CB -0.257 31.590 31.823 0.040 0.000 1.002 47 V HN 0.745 nan 8.190 nan 0.000 0.464 48 H N 2.683 121.800 119.070 0.078 0.000 2.509 48 H HA 0.202 4.758 4.556 -0.001 0.000 0.359 48 H C 0.987 176.248 175.328 -0.111 0.000 1.253 48 H CA -0.272 55.806 56.048 0.050 0.000 1.373 48 H CB 1.938 31.731 29.762 0.051 0.000 1.555 48 H HN 0.701 nan 8.280 nan 0.000 0.586 49 E N 1.095 121.206 120.200 -0.148 0.000 2.072 49 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 49 E C -0.468 175.752 176.600 -0.633 0.000 0.985 49 E CA 1.003 57.095 56.400 -0.514 0.000 0.801 49 E CB 0.255 29.380 29.700 -0.958 0.000 0.750 49 E HN 0.245 nan 8.360 nan 0.000 0.452 50 F N -1.022 118.928 119.950 -0.001 0.000 2.480 50 F HA 0.431 4.957 4.527 -0.002 0.000 0.329 50 F C 1.082 176.851 175.800 -0.052 0.000 1.091 50 F CA -0.821 57.156 58.000 -0.038 0.000 0.972 50 F CB 1.661 40.651 39.000 -0.016 0.000 1.150 50 F HN -0.143 nan 8.300 nan 0.000 0.467 51 G N 0.451 109.325 108.800 0.123 0.000 3.332 51 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.242 51 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.242 51 G C -0.302 174.627 174.900 0.049 0.000 1.276 51 G CA -0.096 45.028 45.100 0.040 0.000 0.988 51 G HN 0.502 nan 8.290 nan 0.000 0.517 52 D N 0.227 120.683 120.400 0.094 0.000 2.295 52 D HA 0.151 4.790 4.640 -0.002 0.000 0.248 52 D C 0.055 176.368 176.300 0.023 0.000 1.154 52 D CA -0.252 53.770 54.000 0.036 0.000 0.857 52 D CB 0.899 41.702 40.800 0.006 0.000 1.117 52 D HN 0.089 nan 8.370 nan 0.000 0.468 53 N N 1.186 119.885 118.700 -0.001 0.000 2.365 53 N HA -0.002 4.737 4.740 -0.002 0.000 0.257 53 N C 1.180 176.680 175.510 -0.016 0.000 1.287 53 N CA -0.009 53.035 53.050 -0.009 0.000 0.882 53 N CB 0.604 39.084 38.487 -0.012 0.000 1.250 53 N HN 0.349 nan 8.380 nan 0.000 0.507 54 T N -3.390 111.152 114.554 -0.019 0.000 2.951 54 T HA 0.047 4.396 4.350 -0.002 0.000 0.268 54 T C 1.224 175.912 174.700 -0.021 0.000 1.073 54 T CA 0.833 62.920 62.100 -0.023 0.000 1.134 54 T CB 0.076 68.926 68.868 -0.030 0.000 0.884 54 T HN 0.083 nan 8.240 nan 0.000 0.479 55 A N 0.481 123.288 122.820 -0.021 0.000 2.701 55 A HA 0.747 5.066 4.320 -0.002 0.000 0.297 55 A C 1.237 178.808 177.584 -0.021 0.000 1.197 55 A CA 0.064 52.089 52.037 -0.020 0.000 0.963 55 A CB -0.839 18.149 19.000 -0.020 0.000 1.175 55 A HN 1.202 nan 8.150 nan 0.000 0.531 56 G N -1.000 107.787 108.800 -0.022 0.000 2.553 56 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.242 56 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.242 56 G C 0.973 175.851 174.900 -0.036 0.000 1.277 56 G CA -0.137 44.947 45.100 -0.027 0.000 0.910 56 G HN 0.716 nan 8.290 nan 0.000 0.576 57 c N 0.640 119.209 118.600 -0.052 0.000 2.432 57 c HA 0.076 4.646 4.570 -0.002 0.000 0.282 57 c C 3.168 177.202 174.090 -0.094 0.000 1.388 57 c CA 1.965 58.242 56.329 -0.086 0.000 1.777 57 c CB -1.716 40.727 42.510 -0.113 0.000 1.882 57 c HN 0.863 nan 8.230 nan 0.000 0.520 58 T N 1.621 116.139 114.554 -0.059 0.000 2.665 58 T HA -0.180 4.169 4.350 -0.002 0.000 0.268 58 T C 1.741 176.429 174.700 -0.020 0.000 1.035 58 T CA 2.108 64.183 62.100 -0.042 0.000 1.151 58 T CB -0.472 68.382 68.868 -0.023 0.000 0.862 58 T HN 0.749 nan 8.240 nan 0.000 0.438 59 S N 1.347 117.041 115.700 -0.009 0.000 2.660 59 S HA 0.357 4.826 4.470 -0.002 0.000 0.228 59 S C 1.957 176.607 174.600 0.083 0.000 0.966 59 S CA 0.317 58.529 58.200 0.020 0.000 0.940 59 S CB -0.360 62.838 63.200 -0.004 0.000 0.773 59 S HN 0.528 nan 8.310 nan 0.000 0.535 60 A N 1.269 124.122 122.820 0.055 0.000 2.119 60 A HA 0.541 4.860 4.320 -0.002 0.000 0.216 60 A C 1.541 179.255 177.584 0.215 0.000 1.152 60 A CA 0.562 52.657 52.037 0.097 0.000 0.708 60 A CB -0.986 17.979 19.000 -0.058 0.000 0.805 60 A HN 1.345 nan 8.150 nan 0.000 0.460 61 G N -1.113 107.820 108.800 0.222 0.000 2.568 61 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.222 61 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.222 61 G C -3.074 171.948 174.900 0.204 0.000 1.321 61 G CA -0.287 44.965 45.100 0.253 0.000 0.893 61 G HN 0.445 nan 8.290 nan 0.000 0.569 62 P HA 0.457 nan 4.420 nan 0.000 0.284 62 P C -0.174 177.074 177.300 -0.086 0.000 1.287 62 P CA -0.702 62.394 63.100 -0.006 0.000 0.824 62 P CB 0.269 31.897 31.700 -0.121 0.000 1.180 63 H N -0.907 117.974 119.070 -0.315 0.000 3.038 63 H HA -0.045 4.510 4.556 -0.002 0.000 0.338 63 H C -0.075 175.091 175.328 -0.271 0.000 1.041 63 H CA -0.349 55.429 56.048 -0.449 0.000 1.394 63 H CB -0.174 29.369 29.762 -0.364 0.000 1.357 63 H HN 0.292 nan 8.280 nan 0.000 0.600 64 F N 3.658 123.498 119.950 -0.183 0.000 2.494 64 F HA 0.082 4.609 4.527 -0.000 0.000 0.369 64 F C -0.097 175.602 175.800 -0.168 0.000 1.098 64 F CA -0.679 57.208 58.000 -0.189 0.000 1.154 64 F CB -0.121 38.789 39.000 -0.150 0.000 1.103 64 F HN 0.478 nan 8.300 nan 0.000 0.549 65 N N 7.944 126.305 118.700 -0.566 0.000 2.710 65 N HA 0.362 5.101 4.740 -0.002 0.000 0.244 65 N C -2.316 172.901 175.510 -0.488 0.000 1.321 65 N CA -1.781 50.935 53.050 -0.557 0.000 0.758 65 N CB 1.104 39.374 38.487 -0.362 0.000 1.284 65 N HN 0.146 nan 8.380 nan 0.000 0.530 66 P HA -0.081 nan 4.420 nan 0.000 0.220 66 P C 1.103 178.292 177.300 -0.184 0.000 1.144 66 P CA 1.001 63.907 63.100 -0.324 0.000 0.800 66 P CB 0.398 31.931 31.700 -0.280 0.000 0.772 67 L N -2.118 118.971 121.223 -0.223 0.000 2.131 67 L HA -0.006 4.333 4.340 -0.002 0.000 0.206 67 L C 0.706 177.538 176.870 -0.062 0.000 1.087 67 L CA 0.580 55.351 54.840 -0.115 0.000 0.767 67 L CB -0.959 41.026 42.059 -0.124 0.000 0.917 67 L HN -0.165 nan 8.230 nan 0.000 0.441 68 S N 0.461 116.120 115.700 -0.067 0.000 3.791 68 S HA -0.147 4.322 4.470 -0.002 0.000 0.393 68 S C 0.244 174.853 174.600 0.014 0.000 0.936 68 S CA 0.460 58.645 58.200 -0.025 0.000 1.234 68 S CB -1.140 62.048 63.200 -0.021 0.000 0.891 68 S HN 0.438 nan 8.310 nan 0.000 0.519 69 R N 0.225 120.760 120.500 0.058 0.000 2.944 69 R HA 0.560 4.899 4.340 -0.002 0.000 0.233 69 R C -0.134 176.240 176.300 0.123 0.000 1.346 69 R CA -1.088 55.047 56.100 0.058 0.000 1.082 69 R CB 0.549 30.856 30.300 0.012 0.000 1.434 69 R HN -0.012 nan 8.270 nan 0.000 0.510 70 K N 1.062 121.472 120.400 0.016 0.000 2.118 70 K HA 0.155 4.474 4.320 -0.002 0.000 0.267 70 K C -0.225 176.205 176.600 -0.283 0.000 0.991 70 K CA -0.441 55.840 56.287 -0.010 0.000 0.916 70 K CB 1.014 33.504 32.500 -0.016 0.000 1.041 70 K HN 0.490 nan 8.250 nan 0.000 0.455 71 H N -0.395 118.400 119.070 -0.458 0.000 2.913 71 H HA 0.282 4.837 4.556 -0.002 0.000 0.365 71 H C 0.443 175.555 175.328 -0.360 0.000 1.155 71 H CA 1.837 57.449 56.048 -0.727 0.000 1.417 71 H CB 0.461 30.080 29.762 -0.239 0.000 1.386 71 H HN 0.757 nan 8.280 nan 0.000 0.614 72 G N 0.439 108.543 108.800 -1.160 0.000 2.427 72 G HA2 0.441 4.400 3.960 -0.002 0.000 0.306 72 G HA3 0.441 4.400 3.960 -0.002 0.000 0.306 72 G C -0.569 173.987 174.900 -0.572 0.000 1.280 72 G CA -0.415 44.309 45.100 -0.627 0.000 0.837 72 G HN 0.871 nan 8.290 nan 0.000 0.482 73 G N -0.782 107.855 108.800 -0.272 0.000 2.477 73 G HA2 0.565 4.524 3.960 -0.002 0.000 0.304 73 G HA3 0.565 4.524 3.960 -0.002 0.000 0.304 73 G C -1.343 173.480 174.900 -0.128 0.000 1.175 73 G CA -0.995 44.009 45.100 -0.160 0.000 0.907 73 G HN 0.335 nan 8.290 nan 0.000 0.509 74 P HA -0.040 nan 4.420 nan 0.000 0.218 74 P C 1.327 178.605 177.300 -0.037 0.000 1.148 74 P CA 1.143 64.217 63.100 -0.043 0.000 0.822 74 P CB 0.294 31.991 31.700 -0.005 0.000 0.784 75 K N -0.813 119.565 120.400 -0.037 0.000 2.476 75 K HA 0.052 4.371 4.320 -0.002 0.000 0.196 75 K C -0.157 176.420 176.600 -0.039 0.000 1.025 75 K CA 0.086 56.356 56.287 -0.028 0.000 1.138 75 K CB -0.041 32.447 32.500 -0.019 0.000 0.860 75 K HN 0.202 nan 8.250 nan 0.000 0.515 76 D N 0.723 121.087 120.400 -0.061 0.000 2.193 76 D HA 0.010 4.650 4.640 -0.002 0.000 0.249 76 D C 0.708 176.971 176.300 -0.062 0.000 1.034 76 D CA -0.139 53.821 54.000 -0.067 0.000 0.902 76 D CB 1.766 42.507 40.800 -0.100 0.000 1.182 76 D HN 0.016 nan 8.370 nan 0.000 0.436 77 E N 0.702 120.873 120.200 -0.049 0.000 2.072 77 E HA -0.175 4.174 4.350 -0.002 0.000 0.190 77 E C -0.039 176.527 176.600 -0.057 0.000 0.982 77 E CA 0.666 57.041 56.400 -0.041 0.000 0.803 77 E CB 0.316 29.999 29.700 -0.028 0.000 0.755 77 E HN 0.281 nan 8.360 nan 0.000 0.453 78 E N 0.929 121.087 120.200 -0.070 0.000 1.941 78 E HA 0.091 4.441 4.350 -0.002 0.000 0.275 78 E C -0.944 175.568 176.600 -0.147 0.000 1.113 78 E CA -0.202 56.146 56.400 -0.087 0.000 0.878 78 E CB 0.103 29.760 29.700 -0.071 0.000 1.070 78 E HN 0.204 nan 8.360 nan 0.000 0.399 79 R N 1.878 122.279 120.500 -0.164 0.000 2.712 79 R HA 0.400 4.739 4.340 -0.002 0.000 0.272 79 R C -0.969 175.219 176.300 -0.188 0.000 1.032 79 R CA -0.943 54.998 56.100 -0.266 0.000 0.874 79 R CB 0.547 30.709 30.300 -0.231 0.000 1.256 79 R HN 0.372 nan 8.270 nan 0.000 0.468 80 H N -0.021 118.963 119.070 -0.143 0.000 2.707 80 H HA 0.093 4.648 4.556 -0.001 0.000 0.359 80 H C 1.059 176.268 175.328 -0.198 0.000 1.113 80 H CA -0.555 55.403 56.048 -0.150 0.000 1.422 80 H CB 1.548 31.269 29.762 -0.068 0.000 1.443 80 H HN 0.296 nan 8.280 nan 0.000 0.591 81 V N 2.529 122.333 119.914 -0.184 0.000 2.568 81 V HA -0.199 3.920 4.120 -0.002 0.000 0.253 81 V C 2.065 178.110 176.094 -0.082 0.000 1.072 81 V CA 2.271 64.405 62.300 -0.276 0.000 1.084 81 V CB -0.564 30.868 31.823 -0.652 0.000 0.676 81 V HN 1.058 nan 8.190 nan 0.000 0.469 82 G N -1.161 107.633 108.800 -0.010 0.000 3.126 82 G HA2 0.027 3.986 3.960 -0.002 0.000 0.224 82 G HA3 0.027 3.986 3.960 -0.002 0.000 0.224 82 G C 0.030 174.961 174.900 0.053 0.000 1.142 82 G CA -0.239 44.907 45.100 0.076 0.000 0.759 82 G HN 0.433 nan 8.290 nan 0.000 0.550 83 D N 1.370 121.796 120.400 0.044 0.000 2.383 83 D HA 0.140 4.779 4.640 -0.002 0.000 0.245 83 D C 1.087 177.378 176.300 -0.014 0.000 1.263 83 D CA 0.030 54.072 54.000 0.070 0.000 0.936 83 D CB 1.314 42.053 40.800 -0.101 0.000 1.053 83 D HN 0.148 nan 8.370 nan 0.000 0.507 84 L N 1.426 122.613 121.223 -0.061 0.000 2.653 84 L HA 0.193 4.532 4.340 -0.002 0.000 0.232 84 L C 1.677 178.572 176.870 0.043 0.000 1.169 84 L CA -0.241 54.604 54.840 0.008 0.000 0.951 84 L CB -0.425 41.650 42.059 0.026 0.000 1.181 84 L HN 0.543 nan 8.230 nan 0.000 0.460 85 G N 1.029 109.803 108.800 -0.043 0.000 2.543 85 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.286 85 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.286 85 G C -0.055 174.850 174.900 0.008 0.000 1.153 85 G CA -0.139 44.958 45.100 -0.004 0.000 0.968 85 G HN 0.350 nan 8.290 nan 0.000 0.544 86 N N -0.347 118.386 118.700 0.056 0.000 2.455 86 N HA 0.665 5.404 4.740 -0.002 0.000 0.278 86 N C -0.360 175.156 175.510 0.010 0.000 1.291 86 N CA 0.294 53.382 53.050 0.063 0.000 0.780 86 N CB 2.407 40.921 38.487 0.045 0.000 1.520 86 N HN 1.336 nan 8.380 nan 0.000 0.486 87 V N -2.071 117.828 119.914 -0.026 0.000 2.960 87 V HA 0.764 4.883 4.120 -0.002 0.000 0.315 87 V C -0.239 175.841 176.094 -0.023 0.000 1.087 87 V CA -0.555 61.667 62.300 -0.130 0.000 0.982 87 V CB 1.726 33.322 31.823 -0.378 0.000 1.039 87 V HN 0.586 nan 8.190 nan 0.000 0.437 88 T N 2.717 117.249 114.554 -0.036 0.000 2.791 88 T HA 0.745 5.094 4.350 -0.002 0.000 0.288 88 T C 0.017 174.728 174.700 0.018 0.000 0.999 88 T CA 0.096 62.197 62.100 0.002 0.000 0.952 88 T CB 1.145 70.004 68.868 -0.015 0.000 0.938 88 T HN 1.318 nan 8.240 nan 0.000 0.444 89 A N 3.715 126.577 122.820 0.070 0.000 2.309 89 A HA 0.566 4.885 4.320 -0.002 0.000 0.290 89 A C 0.491 178.097 177.584 0.036 0.000 1.206 89 A CA -0.857 51.218 52.037 0.064 0.000 0.850 89 A CB -0.002 19.077 19.000 0.132 0.000 1.118 89 A HN 0.887 nan 8.150 nan 0.000 0.523 90 D N 2.026 122.437 120.400 0.018 0.000 2.356 90 D HA 0.050 4.690 4.640 -0.002 0.000 0.258 90 D C 1.142 177.452 176.300 0.016 0.000 1.279 90 D CA -0.038 53.969 54.000 0.012 0.000 1.016 90 D CB 0.401 41.203 40.800 0.004 0.000 1.107 90 D HN 0.511 nan 8.370 nan 0.000 0.544 91 K N -1.195 119.211 120.400 0.011 0.000 2.442 91 K HA -0.111 4.208 4.320 -0.002 0.000 0.198 91 K C -0.177 176.430 176.600 0.013 0.000 1.044 91 K CA 0.943 57.237 56.287 0.012 0.000 0.948 91 K CB -0.228 32.276 32.500 0.007 0.000 0.762 91 K HN 0.304 nan 8.250 nan 0.000 0.472 92 D N 0.680 121.086 120.400 0.011 0.000 2.525 92 D HA 0.225 4.864 4.640 -0.002 0.000 0.229 92 D C 0.188 176.494 176.300 0.010 0.000 1.202 92 D CA 0.368 54.373 54.000 0.009 0.000 0.828 92 D CB 0.880 41.683 40.800 0.005 0.000 1.008 92 D HN 0.261 nan 8.370 nan 0.000 0.493 93 A N -0.407 122.424 122.820 0.018 0.000 2.861 93 A HA -0.214 4.105 4.320 -0.002 0.000 0.261 93 A C 0.363 177.951 177.584 0.007 0.000 1.351 93 A CA 0.613 52.662 52.037 0.021 0.000 0.904 93 A CB -1.957 17.052 19.000 0.014 0.000 1.076 93 A HN 0.212 nan 8.150 nan 0.000 0.729 94 V N 0.092 120.009 119.914 0.005 0.000 2.357 94 V HA 0.654 4.773 4.120 -0.002 0.000 0.284 94 V C 0.624 176.712 176.094 -0.011 0.000 1.018 94 V CA -0.144 62.152 62.300 -0.008 0.000 0.841 94 V CB 1.306 33.125 31.823 -0.006 0.000 0.991 94 V HN 1.315 nan 8.190 nan 0.000 0.437 95 A N 3.626 126.429 122.820 -0.028 0.000 2.276 95 A HA 0.511 4.830 4.320 -0.002 0.000 0.300 95 A C -0.171 177.377 177.584 -0.061 0.000 1.235 95 A CA -0.345 51.665 52.037 -0.046 0.000 0.867 95 A CB 0.300 19.256 19.000 -0.073 0.000 1.137 95 A HN 0.754 nan 8.150 nan 0.000 0.527 96 D N 3.140 123.511 120.400 -0.048 0.000 2.427 96 D HA 0.383 5.022 4.640 -0.002 0.000 0.226 96 D C -0.748 175.522 176.300 -0.049 0.000 1.076 96 D CA 0.016 53.995 54.000 -0.035 0.000 0.849 96 D CB 1.446 42.239 40.800 -0.012 0.000 1.052 96 D HN 0.201 nan 8.370 nan 0.000 0.515 97 V N 2.708 122.584 119.914 -0.063 0.000 2.432 97 V HA 0.332 4.451 4.120 -0.002 0.000 0.275 97 V C 0.497 176.605 176.094 0.023 0.000 1.043 97 V CA -0.330 61.917 62.300 -0.087 0.000 0.925 97 V CB 1.370 33.078 31.823 -0.193 0.000 0.985 97 V HN 0.485 nan 8.190 nan 0.000 0.466 98 S N 5.834 121.547 115.700 0.021 0.000 2.721 98 S HA 0.677 5.146 4.470 -0.002 0.000 0.264 98 S C -0.856 173.777 174.600 0.056 0.000 1.161 98 S CA -0.403 57.840 58.200 0.071 0.000 1.113 98 S CB 0.254 63.478 63.200 0.039 0.000 1.079 98 S HN 0.578 nan 8.310 nan 0.000 0.479 99 I N 2.693 123.316 120.570 0.089 0.000 2.957 99 I HA 0.572 4.741 4.170 -0.002 0.000 0.310 99 I C -0.395 175.784 176.117 0.103 0.000 1.063 99 I CA -0.731 60.623 61.300 0.090 0.000 1.033 99 I CB 2.340 40.415 38.000 0.126 0.000 1.230 99 I HN 0.557 nan 8.210 nan 0.000 0.447 100 E N 2.964 123.218 120.200 0.090 0.000 2.542 100 E HA 0.235 4.584 4.350 -0.002 0.000 0.298 100 E C -1.840 174.812 176.600 0.086 0.000 0.980 100 E CA -0.452 56.004 56.400 0.093 0.000 0.792 100 E CB 1.364 31.106 29.700 0.069 0.000 1.463 100 E HN 0.566 nan 8.360 nan 0.000 0.389 101 D N 1.106 121.569 120.400 0.105 0.000 2.217 101 D HA 0.367 5.007 4.640 -0.002 0.000 0.248 101 D C -0.035 176.321 176.300 0.094 0.000 1.008 101 D CA -0.417 53.639 54.000 0.093 0.000 0.914 101 D CB 1.693 42.557 40.800 0.105 0.000 1.182 101 D HN 0.193 nan 8.370 nan 0.000 0.451 102 S N 0.724 116.471 115.700 0.077 0.000 2.603 102 S HA 0.097 4.566 4.470 -0.002 0.000 0.232 102 S C 1.292 175.947 174.600 0.093 0.000 1.016 102 S CA -0.376 57.871 58.200 0.078 0.000 0.976 102 S CB 0.682 63.916 63.200 0.057 0.000 0.921 102 S HN 0.360 nan 8.310 nan 0.000 0.516 103 V N 2.578 122.550 119.914 0.097 0.000 2.500 103 V HA 0.180 4.299 4.120 -0.002 0.000 0.243 103 V C 1.185 177.392 176.094 0.189 0.000 1.039 103 V CA 0.534 62.909 62.300 0.126 0.000 1.053 103 V CB -0.380 31.469 31.823 0.043 0.000 0.695 103 V HN 0.567 nan 8.190 nan 0.000 0.463 104 I N -1.262 119.396 120.570 0.147 0.000 3.194 104 I HA 0.443 4.612 4.170 -0.002 0.000 0.283 104 I C 0.129 176.353 176.117 0.178 0.000 1.199 104 I CA 0.475 61.883 61.300 0.180 0.000 1.328 104 I CB 0.735 38.832 38.000 0.161 0.000 1.404 104 I HN 0.127 nan 8.210 nan 0.000 0.618 105 S N 2.019 117.818 115.700 0.165 0.000 2.537 105 S HA 0.468 4.937 4.470 -0.002 0.000 0.271 105 S C 0.063 174.701 174.600 0.063 0.000 1.148 105 S CA -0.820 57.448 58.200 0.113 0.000 0.868 105 S CB 1.611 64.871 63.200 0.099 0.000 1.115 105 S HN 0.695 nan 8.310 nan 0.000 0.461 106 L N 2.441 123.692 121.223 0.045 0.000 2.558 106 L HA 0.280 4.619 4.340 -0.002 0.000 0.225 106 L C 0.679 177.551 176.870 0.004 0.000 1.128 106 L CA 0.277 55.120 54.840 0.005 0.000 0.868 106 L CB 0.045 42.119 42.059 0.026 0.000 1.006 106 L HN 0.696 nan 8.230 nan 0.000 0.454 107 S N -1.470 114.242 115.700 0.020 0.000 2.570 107 S HA 0.754 5.223 4.470 -0.002 0.000 0.270 107 S C -0.154 174.454 174.600 0.013 0.000 1.149 107 S CA -0.016 58.192 58.200 0.013 0.000 0.837 107 S CB 2.352 65.559 63.200 0.011 0.000 1.124 107 S HN 0.344 nan 8.310 nan 0.000 0.465 108 G N 2.283 111.087 108.800 0.006 0.000 2.499 108 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.232 108 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.232 108 G C 0.067 174.961 174.900 -0.009 0.000 1.251 108 G CA 0.540 45.633 45.100 -0.010 0.000 0.917 108 G HN 0.760 nan 8.290 nan 0.000 0.580 109 D N 0.242 120.592 120.400 -0.084 0.000 2.123 109 D HA -0.031 4.608 4.640 -0.002 0.000 0.196 109 D C 1.550 177.864 176.300 0.024 0.000 0.992 109 D CA 1.805 55.730 54.000 -0.124 0.000 0.833 109 D CB -0.235 40.359 40.800 -0.343 0.000 0.954 109 D HN 0.644 nan 8.370 nan 0.000 0.455 110 H N -0.861 118.262 119.070 0.089 0.000 2.539 110 H HA 0.289 4.844 4.556 -0.002 0.000 0.293 110 H C -0.054 175.397 175.328 0.205 0.000 1.156 110 H CA -0.977 55.171 56.048 0.167 0.000 1.012 110 H CB 0.211 30.030 29.762 0.095 0.000 1.600 110 H HN -0.004 nan 8.280 nan 0.000 0.538 111 C N 1.967 121.399 119.300 0.220 0.000 2.611 111 C HA 0.036 4.495 4.460 -0.002 0.000 0.416 111 C C 1.903 176.886 174.990 -0.011 0.000 1.366 111 C CA 0.025 59.092 59.018 0.082 0.000 1.761 111 C CB -1.174 26.582 27.740 0.027 0.000 2.619 111 C HN 0.854 nan 8.230 nan 0.000 0.606 112 I N 4.781 125.281 120.570 -0.116 0.000 4.154 112 I HA 0.357 4.526 4.170 -0.002 0.000 0.334 112 I C 0.189 176.115 176.117 -0.318 0.000 1.371 112 I CA -0.257 60.868 61.300 -0.291 0.000 1.110 112 I CB -0.349 37.511 38.000 -0.233 0.000 1.085 112 I HN 0.333 nan 8.210 nan 0.000 0.398 113 I N 3.419 123.849 120.570 -0.233 0.000 2.752 113 I HA 0.166 4.336 4.170 -0.002 0.000 0.287 113 I C 1.537 177.546 176.117 -0.179 0.000 1.188 113 I CA 1.319 62.499 61.300 -0.201 0.000 1.427 113 I CB -0.217 37.705 38.000 -0.131 0.000 1.365 113 I HN 0.583 nan 8.210 nan 0.000 0.585 114 G N 5.545 114.253 108.800 -0.152 0.000 2.159 114 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.256 114 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.256 114 G C 0.414 175.236 174.900 -0.130 0.000 0.977 114 G CA -0.177 44.855 45.100 -0.113 0.000 0.652 114 G HN 0.639 nan 8.290 nan 0.000 0.531 115 R N -0.694 119.690 120.500 -0.193 0.000 2.923 115 R HA 0.705 5.045 4.340 -0.002 0.000 0.252 115 R C -0.689 175.527 176.300 -0.140 0.000 1.130 115 R CA -0.522 55.452 56.100 -0.210 0.000 1.043 115 R CB 1.083 31.140 30.300 -0.405 0.000 1.205 115 R HN 0.115 nan 8.270 nan 0.000 0.495 116 T N 1.792 116.296 114.554 -0.084 0.000 2.794 116 T HA 0.312 4.661 4.350 -0.002 0.000 0.280 116 T C -0.848 173.861 174.700 0.014 0.000 0.987 116 T CA -0.591 61.494 62.100 -0.025 0.000 0.993 116 T CB 1.091 69.964 68.868 0.008 0.000 0.939 116 T HN 0.146 nan 8.240 nan 0.000 0.449 117 L N 5.086 126.315 121.223 0.009 0.000 2.289 117 L HA 0.718 5.057 4.340 -0.002 0.000 0.285 117 L C -1.019 175.883 176.870 0.053 0.000 1.049 117 L CA -0.381 54.473 54.840 0.024 0.000 0.804 117 L CB 0.945 43.029 42.059 0.042 0.000 1.195 117 L HN 0.444 nan 8.230 nan 0.000 0.428 118 V N 5.493 125.467 119.914 0.100 0.000 2.656 118 V HA 0.519 4.639 4.120 -0.002 0.000 0.307 118 V C -0.595 175.586 176.094 0.145 0.000 1.051 118 V CA -0.860 61.473 62.300 0.054 0.000 0.893 118 V CB 1.856 33.626 31.823 -0.088 0.000 0.999 118 V HN 0.576 nan 8.190 nan 0.000 0.426 119 V N 4.655 124.644 119.914 0.124 0.000 2.398 119 V HA 0.557 4.676 4.120 -0.002 0.000 0.286 119 V C -0.225 175.924 176.094 0.092 0.000 1.026 119 V CA -0.138 62.312 62.300 0.249 0.000 0.868 119 V CB 1.138 33.086 31.823 0.209 0.000 0.982 119 V HN 0.924 nan 8.190 nan 0.000 0.443 120 H N 3.700 122.931 119.070 0.268 0.000 2.517 120 H HA 0.291 4.847 4.556 -0.000 0.000 0.346 120 H C 0.657 176.146 175.328 0.269 0.000 1.222 120 H CA 0.056 56.254 56.048 0.249 0.000 1.314 120 H CB 1.874 31.822 29.762 0.310 0.000 1.609 120 H HN 0.822 nan 8.280 nan 0.000 0.571 121 E N 1.034 121.449 120.200 0.359 0.000 2.072 121 E HA -0.085 4.264 4.350 -0.002 0.000 0.191 121 E C -0.187 176.646 176.600 0.388 0.000 0.985 121 E CA 1.128 57.717 56.400 0.315 0.000 0.801 121 E CB 0.416 30.232 29.700 0.192 0.000 0.750 121 E HN 0.412 nan 8.360 nan 0.000 0.452 122 K N -0.777 119.781 120.400 0.265 0.000 2.246 122 K HA 0.588 4.908 4.320 -0.002 0.000 0.239 122 K C -0.831 175.825 176.600 0.094 0.000 1.089 122 K CA -0.533 55.818 56.287 0.107 0.000 0.892 122 K CB 1.576 34.119 32.500 0.072 0.000 1.334 122 K HN 0.074 nan 8.250 nan 0.000 0.507 123 A N 0.498 123.329 122.820 0.019 0.000 2.257 123 A HA 0.232 4.551 4.320 -0.002 0.000 0.289 123 A C -0.929 176.704 177.584 0.083 0.000 1.095 123 A CA -0.035 52.024 52.037 0.036 0.000 0.836 123 A CB 0.427 19.419 19.000 -0.012 0.000 1.111 123 A HN 0.649 nan 8.150 nan 0.000 0.497 124 D N -0.003 120.465 120.400 0.113 0.000 2.412 124 D HA 0.261 4.900 4.640 -0.002 0.000 0.224 124 D C 0.372 176.753 176.300 0.134 0.000 1.093 124 D CA -0.322 53.777 54.000 0.165 0.000 0.850 124 D CB 0.832 41.802 40.800 0.284 0.000 1.046 124 D HN 0.455 nan 8.370 nan 0.000 0.507 125 D N 4.374 124.836 120.400 0.104 0.000 2.389 125 D HA -0.188 4.451 4.640 -0.002 0.000 0.221 125 D C 1.243 177.593 176.300 0.083 0.000 0.974 125 D CA 0.351 54.396 54.000 0.075 0.000 0.923 125 D CB -0.333 40.500 40.800 0.054 0.000 0.892 125 D HN 0.610 nan 8.370 nan 0.000 0.518 126 L N -2.456 118.849 121.223 0.137 0.000 4.560 126 L HA -0.235 4.104 4.340 -0.002 0.000 0.415 126 L C 1.498 178.394 176.870 0.043 0.000 1.123 126 L CA 0.183 55.062 54.840 0.065 0.000 0.991 126 L CB -2.010 40.056 42.059 0.012 0.000 2.127 126 L HN 0.459 nan 8.230 nan 0.000 0.765 127 G N -0.505 108.379 108.800 0.141 0.000 2.241 127 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.244 127 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.244 127 G C 0.505 175.434 174.900 0.047 0.000 0.998 127 G CA 0.431 45.592 45.100 0.102 0.000 0.621 127 G HN 0.401 nan 8.290 nan 0.000 0.519 128 K N 1.140 121.561 120.400 0.034 0.000 2.911 128 K HA 0.373 4.692 4.320 -0.002 0.000 0.239 128 K C 1.741 178.354 176.600 0.021 0.000 1.090 128 K CA 0.366 56.665 56.287 0.019 0.000 1.225 128 K CB 0.118 32.624 32.500 0.011 0.000 1.087 128 K HN 0.347 nan 8.250 nan 0.000 0.464 129 G N -0.613 108.203 108.800 0.027 0.000 3.044 129 G HA2 0.162 4.121 3.960 -0.002 0.000 0.223 129 G HA3 0.162 4.121 3.960 -0.002 0.000 0.223 129 G C 0.912 175.821 174.900 0.015 0.000 1.123 129 G CA 0.326 45.439 45.100 0.022 0.000 0.765 129 G HN 0.444 nan 8.290 nan 0.000 0.546 130 G N 0.136 108.945 108.800 0.014 0.000 2.213 130 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.226 130 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.226 130 G C 0.015 174.920 174.900 0.009 0.000 0.992 130 G CA 0.264 45.369 45.100 0.010 0.000 0.632 130 G HN 1.117 nan 8.290 nan 0.000 0.511 131 N N -0.468 118.238 118.700 0.010 0.000 2.416 131 N HA 0.502 5.241 4.740 -0.002 0.000 0.276 131 N C 0.478 175.993 175.510 0.008 0.000 1.261 131 N CA -0.375 52.679 53.050 0.007 0.000 0.790 131 N CB 0.844 39.334 38.487 0.005 0.000 1.554 131 N HN 0.010 nan 8.380 nan 0.000 0.481 132 E N -0.222 119.982 120.200 0.006 0.000 2.136 132 E HA -0.317 4.032 4.350 -0.002 0.000 0.202 132 E C 0.557 177.159 176.600 0.003 0.000 1.019 132 E CA 1.789 58.193 56.400 0.007 0.000 0.819 132 E CB 0.078 29.781 29.700 0.005 0.000 0.739 132 E HN 0.684 nan 8.360 nan 0.000 0.458 133 E N 0.509 120.706 120.200 -0.005 0.000 2.118 133 E HA -0.170 4.179 4.350 -0.002 0.000 0.195 133 E C 1.968 178.552 176.600 -0.025 0.000 0.992 133 E CA 1.278 57.667 56.400 -0.019 0.000 0.804 133 E CB -0.406 29.282 29.700 -0.019 0.000 0.741 133 E HN 0.095 nan 8.360 nan 0.000 0.458 134 S N -1.005 114.692 115.700 -0.005 0.000 2.387 134 S HA -0.194 4.275 4.470 -0.002 0.000 0.230 134 S C 1.837 176.460 174.600 0.038 0.000 1.035 134 S CA 2.201 60.408 58.200 0.012 0.000 1.014 134 S CB -0.598 62.618 63.200 0.026 0.000 0.836 134 S HN 0.524 nan 8.310 nan 0.000 0.466 135 T N -2.628 111.950 114.554 0.040 0.000 3.145 135 T HA 0.403 4.752 4.350 -0.002 0.000 0.255 135 T C 1.162 175.914 174.700 0.087 0.000 1.039 135 T CA -0.284 61.864 62.100 0.080 0.000 0.928 135 T CB 0.172 69.071 68.868 0.051 0.000 1.029 135 T HN 0.345 nan 8.240 nan 0.000 0.554 136 K N 1.226 121.640 120.400 0.023 0.000 2.172 136 K HA 0.128 4.447 4.320 -0.002 0.000 0.203 136 K C 1.527 178.069 176.600 -0.096 0.000 1.040 136 K CA 1.174 57.469 56.287 0.015 0.000 0.974 136 K CB 0.487 32.967 32.500 -0.033 0.000 0.857 136 K HN 0.435 nan 8.250 nan 0.000 0.464 137 T N -3.096 111.309 114.554 -0.248 0.000 3.275 137 T HA 0.244 4.593 4.350 -0.002 0.000 0.298 137 T C 0.928 175.327 174.700 -0.501 0.000 0.988 137 T CA 0.048 61.916 62.100 -0.388 0.000 0.936 137 T CB 1.004 69.674 68.868 -0.330 0.000 1.159 137 T HN 0.296 nan 8.240 nan 0.000 0.519 138 G N 2.818 111.346 108.800 -0.454 0.000 2.269 138 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.277 138 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.277 138 G C 0.318 175.184 174.900 -0.057 0.000 1.008 138 G CA 0.213 45.238 45.100 -0.126 0.000 0.774 138 G HN 0.681 nan 8.290 nan 0.000 0.511 139 N N -2.203 116.446 118.700 -0.084 0.000 2.688 139 N HA -0.257 4.483 4.740 -0.002 0.000 0.258 139 N C 1.446 176.950 175.510 -0.010 0.000 1.016 139 N CA 1.277 54.306 53.050 -0.035 0.000 0.747 139 N CB -1.106 37.378 38.487 -0.005 0.000 0.895 139 N HN 1.286 nan 8.380 nan 0.000 0.543 140 A N -0.043 122.748 122.820 -0.048 0.000 1.975 140 A HA 0.419 4.738 4.320 -0.002 0.000 0.215 140 A C 1.423 179.085 177.584 0.130 0.000 1.170 140 A CA 1.911 53.948 52.037 0.000 0.000 0.656 140 A CB -0.039 18.779 19.000 -0.303 0.000 0.821 140 A HN 1.321 nan 8.150 nan 0.000 0.449 141 G N -0.810 108.065 108.800 0.125 0.000 2.698 141 G HA2 0.067 4.026 3.960 -0.002 0.000 0.225 141 G HA3 0.067 4.026 3.960 -0.002 0.000 0.225 141 G C 0.165 175.200 174.900 0.225 0.000 1.345 141 G CA 0.045 45.235 45.100 0.149 0.000 0.871 141 G HN 1.727 nan 8.290 nan 0.000 0.540 142 S N -0.325 115.463 115.700 0.148 0.000 2.554 142 S HA 0.322 4.792 4.470 -0.002 0.000 0.290 142 S C 0.615 175.279 174.600 0.107 0.000 1.309 142 S CA 0.792 59.058 58.200 0.110 0.000 1.047 142 S CB 0.422 63.661 63.200 0.065 0.000 0.828 142 S HN 0.848 nan 8.310 nan 0.000 0.509 143 R N 2.406 122.909 120.500 0.005 0.000 2.216 143 R HA 0.312 4.651 4.340 -0.002 0.000 0.332 143 R C 0.581 176.833 176.300 -0.079 0.000 1.056 143 R CA -0.426 55.593 56.100 -0.135 0.000 0.901 143 R CB 0.229 30.392 30.300 -0.229 0.000 1.039 143 R HN 0.664 nan 8.270 nan 0.000 0.456 144 L N 1.375 122.562 121.223 -0.061 0.000 2.209 144 L HA 0.173 4.512 4.340 -0.002 0.000 0.207 144 L C 0.845 177.686 176.870 -0.047 0.000 1.094 144 L CA 0.581 55.397 54.840 -0.040 0.000 0.790 144 L CB -0.053 41.978 42.059 -0.046 0.000 0.932 144 L HN 0.704 nan 8.230 nan 0.000 0.447 145 A N -1.074 121.712 122.820 -0.056 0.000 2.599 145 A HA 0.586 4.906 4.320 -0.002 0.000 0.294 145 A C -1.036 176.527 177.584 -0.035 0.000 1.055 145 A CA -0.554 51.460 52.037 -0.038 0.000 0.683 145 A CB 0.906 19.893 19.000 -0.023 0.000 1.278 145 A HN 0.205 nan 8.150 nan 0.000 0.412 146 c N -0.961 117.624 118.600 -0.025 0.000 3.316 146 c HA 1.081 5.650 4.570 -0.002 0.000 0.360 146 c C 0.156 174.245 174.090 -0.001 0.000 1.560 146 c CA -0.238 56.082 56.329 -0.016 0.000 1.229 146 c CB 1.170 43.649 42.510 -0.051 0.000 1.823 146 c HN 2.664 nan 8.230 nan 0.000 0.440 147 G N -0.309 108.493 108.800 0.003 0.000 2.596 147 G HA2 0.556 4.515 3.960 -0.002 0.000 0.296 147 G HA3 0.556 4.515 3.960 -0.002 0.000 0.296 147 G C -1.673 173.223 174.900 -0.007 0.000 1.513 147 G CA -0.371 44.731 45.100 0.004 0.000 0.851 147 G HN 1.232 nan 8.290 nan 0.000 0.548 148 V N 2.253 122.156 119.914 -0.018 0.000 2.614 148 V HA 0.245 4.364 4.120 -0.002 0.000 0.291 148 V C 0.823 176.883 176.094 -0.057 0.000 1.049 148 V CA -0.230 62.046 62.300 -0.040 0.000 1.038 148 V CB 1.232 33.034 31.823 -0.036 0.000 0.980 148 V HN 0.556 nan 8.190 nan 0.000 0.481 149 I N 4.907 125.410 120.570 -0.112 0.000 2.421 149 I HA 0.315 4.484 4.170 -0.002 0.000 0.291 149 I C 1.034 177.063 176.117 -0.147 0.000 1.089 149 I CA 0.543 61.738 61.300 -0.175 0.000 1.354 149 I CB 0.303 38.087 38.000 -0.360 0.000 1.413 149 I HN 0.735 nan 8.210 nan 0.000 0.513 150 G N 6.588 115.333 108.800 -0.093 0.000 2.509 150 G HA2 0.679 4.638 3.960 -0.002 0.000 0.328 150 G HA3 0.679 4.638 3.960 -0.002 0.000 0.328 150 G C -0.449 174.416 174.900 -0.057 0.000 1.194 150 G CA -0.808 44.252 45.100 -0.067 0.000 0.967 150 G HN 0.473 nan 8.290 nan 0.000 0.488 151 I N 1.415 121.960 120.570 -0.041 0.000 2.396 151 I HA 0.369 4.538 4.170 -0.002 0.000 0.289 151 I C 0.972 177.086 176.117 -0.005 0.000 1.056 151 I CA -0.178 61.107 61.300 -0.024 0.000 1.365 151 I CB 1.207 39.196 38.000 -0.019 0.000 1.407 151 I HN 0.502 nan 8.210 nan 0.000 0.509 152 A N 6.269 129.095 122.820 0.009 0.000 2.248 152 A HA 0.445 4.764 4.320 -0.002 0.000 0.316 152 A C -0.131 177.470 177.584 0.027 0.000 1.101 152 A CA -0.413 51.636 52.037 0.020 0.000 0.875 152 A CB 0.903 19.921 19.000 0.029 0.000 1.207 152 A HN 0.730 nan 8.150 nan 0.000 0.504 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481