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 3km2_1_U DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GNSNVEGVVT LSQDDDGPTT VNVRITGLAP GLHGFHLHEY DATA SEQUENCE GDTTNGcMST GAHFNPNKLT HGAPGDEIRH AGDLGNIVAN ADGVAEVTLV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSLTTGNA GGRLAcGVVG DATA SEQUENCE LTP 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 T N 2.354 116.912 114.554 0.006 0.000 2.817 2 T HA 0.418 4.768 4.350 0.000 0.000 0.293 2 T C -0.082 174.622 174.700 0.006 0.000 0.964 2 T CA 0.053 62.157 62.100 0.007 0.000 1.085 2 T CB 0.619 69.491 68.868 0.006 0.000 0.921 2 T HN 0.292 nan 8.240 nan 0.000 0.502 3 K N 3.469 123.874 120.400 0.007 0.000 2.164 3 K HA 0.548 4.868 4.320 0.000 0.000 0.258 3 K C -0.276 176.328 176.600 0.007 0.000 0.951 3 K CA -0.647 55.644 56.287 0.006 0.000 0.844 3 K CB 2.145 34.649 32.500 0.007 0.000 1.099 3 K HN 0.492 nan 8.250 nan 0.000 0.435 4 K N 0.580 120.983 120.400 0.005 0.000 2.426 4 K HA 0.759 5.079 4.320 0.000 0.000 0.251 4 K C -1.183 175.420 176.600 0.004 0.000 0.941 4 K CA -0.766 55.524 56.287 0.006 0.000 0.808 4 K CB 2.359 34.862 32.500 0.006 0.000 1.265 4 K HN 0.717 nan 8.250 nan 0.000 0.432 5 A N 1.121 123.944 122.820 0.006 0.000 2.594 5 A HA 0.809 5.129 4.320 0.000 0.000 0.291 5 A C -1.746 175.843 177.584 0.008 0.000 1.105 5 A CA -0.688 51.351 52.037 0.003 0.000 0.694 5 A CB 1.921 20.920 19.000 -0.001 0.000 1.291 5 A HN 0.412 nan 8.150 nan 0.000 0.410 6 V N -0.741 119.177 119.914 0.006 0.000 3.159 6 V HA 0.929 5.049 4.120 0.000 0.000 0.308 6 V C -0.882 175.218 176.094 0.010 0.000 1.190 6 V CA 0.122 62.429 62.300 0.011 0.000 1.037 6 V CB 2.123 33.951 31.823 0.007 0.000 1.060 6 V HN 2.255 nan 8.190 nan 0.000 0.437 7 A N 3.553 126.384 122.820 0.018 0.000 2.427 7 A HA 0.796 5.116 4.320 0.000 0.000 0.298 7 A C -1.511 176.083 177.584 0.017 0.000 1.036 7 A CA -0.450 51.596 52.037 0.015 0.000 0.701 7 A CB 1.941 20.953 19.000 0.022 0.000 1.250 7 A HN 1.057 nan 8.150 nan 0.000 0.412 8 V N 3.401 123.319 119.914 0.006 0.000 2.350 8 V HA 0.326 4.446 4.120 0.000 0.000 0.276 8 V C -0.648 175.446 176.094 -0.000 0.000 1.028 8 V CA -0.409 61.893 62.300 0.003 0.000 0.860 8 V CB 0.888 32.709 31.823 -0.003 0.000 0.990 8 V HN 0.707 nan 8.190 nan 0.000 0.453 9 L N 6.749 127.975 121.223 0.004 0.000 2.281 9 L HA 0.533 4.873 4.340 0.000 0.000 0.285 9 L C 0.286 177.148 176.870 -0.014 0.000 1.074 9 L CA 0.508 55.347 54.840 -0.002 0.000 0.817 9 L CB 0.584 42.653 42.059 0.018 0.000 1.168 9 L HN 0.598 nan 8.230 nan 0.000 0.434 10 K N 1.435 121.822 120.400 -0.022 0.000 2.495 10 K HA 0.924 5.244 4.320 0.000 0.000 0.268 10 K C -0.470 176.112 176.600 -0.030 0.000 1.008 10 K CA -1.008 55.265 56.287 -0.023 0.000 0.882 10 K CB 2.768 35.257 32.500 -0.019 0.000 1.443 10 K HN 0.675 nan 8.250 nan 0.000 0.447 11 G N 0.151 108.935 108.800 -0.026 0.000 2.428 11 G HA2 0.069 4.029 3.960 0.000 0.000 0.304 11 G HA3 0.069 4.029 3.960 0.000 0.000 0.304 11 G C -1.413 173.476 174.900 -0.019 0.000 1.303 11 G CA -0.744 44.339 45.100 -0.028 0.000 0.825 11 G HN 0.406 nan 8.290 nan 0.000 0.484 12 N N 1.371 120.062 118.700 -0.016 0.000 3.193 12 N HA 0.376 5.116 4.740 0.000 0.000 0.312 12 N C 0.324 175.830 175.510 -0.006 0.000 1.261 12 N CA 0.746 53.791 53.050 -0.009 0.000 1.208 12 N CB -0.108 38.376 38.487 -0.005 0.000 1.471 12 N HN 0.869 nan 8.380 nan 0.000 0.548 13 S N -0.852 114.843 115.700 -0.008 0.000 2.928 13 S HA 0.264 4.734 4.470 0.000 0.000 0.297 13 S C -0.355 174.239 174.600 -0.010 0.000 1.251 13 S CA -0.777 57.419 58.200 -0.006 0.000 1.189 13 S CB 0.871 64.069 63.200 -0.004 0.000 1.392 13 S HN 0.090 nan 8.310 nan 0.000 0.485 14 N N 0.288 118.981 118.700 -0.011 0.000 2.275 14 N HA 0.359 5.099 4.740 0.000 0.000 0.236 14 N C -0.926 174.569 175.510 -0.024 0.000 1.154 14 N CA 0.128 53.169 53.050 -0.015 0.000 0.866 14 N CB 1.006 39.486 38.487 -0.011 0.000 1.093 14 N HN 0.423 nan 8.380 nan 0.000 0.515 15 V N 1.013 120.910 119.914 -0.030 0.000 2.383 15 V HA 0.324 4.444 4.120 0.000 0.000 0.275 15 V C 0.241 176.313 176.094 -0.037 0.000 1.036 15 V CA -0.284 61.990 62.300 -0.044 0.000 0.889 15 V CB 1.700 33.490 31.823 -0.056 0.000 0.985 15 V HN 0.077 nan 8.190 nan 0.000 0.459 16 E N 2.061 122.238 120.200 -0.038 0.000 2.416 16 E HA 0.848 5.198 4.350 0.000 0.000 0.273 16 E C -0.197 176.384 176.600 -0.032 0.000 0.935 16 E CA -0.594 55.788 56.400 -0.029 0.000 0.784 16 E CB 2.687 32.372 29.700 -0.024 0.000 1.301 16 E HN 0.880 nan 8.360 nan 0.000 0.454 17 G N -0.302 108.484 108.800 -0.022 0.000 2.466 17 G HA2 0.461 4.421 3.960 0.000 0.000 0.291 17 G HA3 0.461 4.421 3.960 0.000 0.000 0.291 17 G C -1.777 173.118 174.900 -0.007 0.000 1.460 17 G CA -0.512 44.575 45.100 -0.022 0.000 0.791 17 G HN 0.324 nan 8.290 nan 0.000 0.505 18 V N -0.453 119.456 119.914 -0.009 0.000 2.735 18 V HA 0.776 4.896 4.120 0.000 0.000 0.310 18 V C -0.486 175.615 176.094 0.012 0.000 1.061 18 V CA -0.743 61.559 62.300 0.003 0.000 0.913 18 V CB 1.891 33.712 31.823 -0.004 0.000 1.005 18 V HN 0.758 nan 8.190 nan 0.000 0.428 19 V N 2.834 122.770 119.914 0.037 0.000 2.577 19 V HA 0.645 4.765 4.120 0.000 0.000 0.303 19 V C -0.025 176.098 176.094 0.048 0.000 1.042 19 V CA -0.451 61.885 62.300 0.060 0.000 0.872 19 V CB 2.279 34.192 31.823 0.151 0.000 0.998 19 V HN 1.043 nan 8.190 nan 0.000 0.423 20 T N 3.100 117.675 114.554 0.036 0.000 2.855 20 T HA 0.884 5.234 4.350 0.000 0.000 0.281 20 T C -0.972 173.749 174.700 0.035 0.000 1.007 20 T CA -0.668 61.449 62.100 0.028 0.000 1.009 20 T CB 1.675 70.552 68.868 0.015 0.000 0.983 20 T HN 0.227 nan 8.240 nan 0.000 0.455 21 L N 2.443 123.683 121.223 0.029 0.000 2.362 21 L HA 0.821 5.161 4.340 0.000 0.000 0.271 21 L C 0.072 176.954 176.870 0.021 0.000 1.002 21 L CA -0.504 54.355 54.840 0.031 0.000 0.818 21 L CB 2.405 44.483 42.059 0.030 0.000 1.298 21 L HN 1.087 nan 8.230 nan 0.000 0.420 22 S N 1.442 117.154 115.700 0.021 0.000 2.541 22 S HA 0.890 5.360 4.470 0.000 0.000 0.271 22 S C -1.204 173.406 174.600 0.018 0.000 1.133 22 S CA -0.779 57.431 58.200 0.016 0.000 0.876 22 S CB 2.109 65.316 63.200 0.013 0.000 1.105 22 S HN 0.698 nan 8.310 nan 0.000 0.470 23 Q N 0.527 120.336 119.800 0.015 0.000 2.482 23 Q HA 0.622 4.962 4.340 0.000 0.000 0.286 23 Q C -2.285 173.723 176.000 0.013 0.000 1.007 23 Q CA -0.882 54.931 55.803 0.016 0.000 0.801 23 Q CB 1.914 30.663 28.738 0.019 0.000 1.455 23 Q HN 0.677 nan 8.270 nan 0.000 0.398 24 D N 2.747 123.154 120.400 0.013 0.000 2.505 24 D HA 0.303 4.943 4.640 0.000 0.000 0.250 24 D C -0.728 175.579 176.300 0.011 0.000 1.164 24 D CA -0.161 53.845 54.000 0.011 0.000 0.870 24 D CB 1.106 41.911 40.800 0.009 0.000 1.160 24 D HN 0.687 nan 8.370 nan 0.000 0.549 25 D N 1.632 122.038 120.400 0.011 0.000 3.563 25 D HA -0.243 4.397 4.640 0.000 0.000 0.237 25 D C 0.570 176.879 176.300 0.014 0.000 1.680 25 D CA 0.397 54.404 54.000 0.012 0.000 1.151 25 D CB -0.649 40.157 40.800 0.010 0.000 0.751 25 D HN 0.576 nan 8.370 nan 0.000 0.930 26 D N 1.079 121.488 120.400 0.014 0.000 2.392 26 D HA 0.140 4.780 4.640 0.000 0.000 0.228 26 D C 1.074 177.384 176.300 0.017 0.000 1.003 26 D CA 1.255 55.265 54.000 0.016 0.000 0.917 26 D CB -0.434 40.374 40.800 0.014 0.000 0.890 26 D HN 0.573 nan 8.370 nan 0.000 0.532 27 G N 0.273 109.083 108.800 0.016 0.000 2.794 27 G HA2 0.194 4.154 3.960 0.000 0.000 0.249 27 G HA3 0.194 4.154 3.960 0.000 0.000 0.249 27 G C -2.249 172.663 174.900 0.019 0.000 1.236 27 G CA -0.883 44.226 45.100 0.016 0.000 0.880 27 G HN 0.180 nan 8.290 nan 0.000 0.586 28 P HA 0.283 nan 4.420 nan 0.000 0.276 28 P C -0.143 177.173 177.300 0.026 0.000 1.252 28 P CA -0.209 62.905 63.100 0.024 0.000 0.802 28 P CB 0.853 32.566 31.700 0.022 0.000 1.035 29 T N 0.984 115.557 114.554 0.032 0.000 2.799 29 T HA 0.368 4.718 4.350 0.000 0.000 0.286 29 T C -0.162 174.560 174.700 0.037 0.000 0.973 29 T CA -0.250 61.870 62.100 0.034 0.000 1.035 29 T CB 0.116 69.007 68.868 0.040 0.000 0.932 29 T HN 0.215 nan 8.240 nan 0.000 0.469 30 T N 3.035 117.609 114.554 0.032 0.000 2.767 30 T HA 0.476 4.826 4.350 0.000 0.000 0.288 30 T C -0.198 174.525 174.700 0.039 0.000 0.963 30 T CA -0.514 61.605 62.100 0.031 0.000 1.019 30 T CB 0.797 69.677 68.868 0.021 0.000 0.923 30 T HN 0.313 nan 8.240 nan 0.000 0.468 31 V N 5.186 125.129 119.914 0.049 0.000 2.376 31 V HA 0.352 4.472 4.120 0.000 0.000 0.287 31 V C -0.297 175.819 176.094 0.036 0.000 1.015 31 V CA -1.060 61.280 62.300 0.066 0.000 0.834 31 V CB 1.305 33.202 31.823 0.124 0.000 1.001 31 V HN 0.803 nan 8.190 nan 0.000 0.428 32 N N 4.024 122.737 118.700 0.022 0.000 2.425 32 N HA 0.487 5.227 4.740 0.000 0.000 0.268 32 N C -0.807 174.686 175.510 -0.028 0.000 0.991 32 N CA -0.231 52.813 53.050 -0.009 0.000 0.931 32 N CB 2.510 40.993 38.487 -0.007 0.000 1.130 32 N HN 0.360 nan 8.380 nan 0.000 0.493 33 V N 2.620 122.482 119.914 -0.087 0.000 2.459 33 V HA 0.464 4.585 4.120 0.000 0.000 0.295 33 V C 0.288 176.303 176.094 -0.131 0.000 1.029 33 V CA -0.736 61.471 62.300 -0.155 0.000 0.874 33 V CB 1.913 33.505 31.823 -0.385 0.000 0.985 33 V HN 0.569 nan 8.190 nan 0.000 0.438 34 R N 4.923 125.362 120.500 -0.102 0.000 2.500 34 R HA 0.675 5.015 4.340 0.000 0.000 0.299 34 R C -1.813 174.437 176.300 -0.084 0.000 1.038 34 R CA -0.406 55.641 56.100 -0.088 0.000 0.903 34 R CB 1.242 31.508 30.300 -0.056 0.000 1.177 34 R HN 0.744 nan 8.270 nan 0.000 0.455 35 I N 3.178 123.686 120.570 -0.104 0.000 2.545 35 I HA 0.364 4.534 4.170 0.000 0.000 0.292 35 I C 0.141 176.205 176.117 -0.087 0.000 1.040 35 I CA -0.793 60.452 61.300 -0.093 0.000 1.068 35 I CB 2.557 40.484 38.000 -0.121 0.000 1.251 35 I HN 0.634 nan 8.210 nan 0.000 0.424 36 T N 0.294 114.806 114.554 -0.070 0.000 2.942 36 T HA 0.675 5.025 4.350 0.000 0.000 0.289 36 T C 0.729 175.390 174.700 -0.064 0.000 1.044 36 T CA -0.022 62.041 62.100 -0.061 0.000 1.023 36 T CB 1.816 70.659 68.868 -0.043 0.000 1.123 36 T HN 1.080 nan 8.240 nan 0.000 0.512 37 G N 0.321 109.089 108.800 -0.054 0.000 2.159 37 G HA2 -0.194 3.766 3.960 0.000 0.000 0.256 37 G HA3 -0.194 3.766 3.960 0.000 0.000 0.256 37 G C -0.000 174.862 174.900 -0.062 0.000 0.977 37 G CA 0.210 45.282 45.100 -0.047 0.000 0.652 37 G HN 0.889 nan 8.290 nan 0.000 0.531 38 L N 0.740 121.899 121.223 -0.107 0.000 2.436 38 L HA 0.595 4.935 4.340 0.000 0.000 0.265 38 L C 1.323 178.173 176.870 -0.033 0.000 1.168 38 L CA -0.215 54.519 54.840 -0.177 0.000 0.815 38 L CB 0.871 42.700 42.059 -0.384 0.000 1.109 38 L HN 0.332 nan 8.230 nan 0.000 0.462 39 A N 3.402 126.274 122.820 0.086 0.000 2.440 39 A HA 0.436 4.756 4.320 0.000 0.000 0.251 39 A C -2.263 175.452 177.584 0.218 0.000 1.089 39 A CA -1.188 50.943 52.037 0.157 0.000 0.779 39 A CB -0.416 18.693 19.000 0.183 0.000 1.022 39 A HN 0.414 nan 8.150 nan 0.000 0.492 40 P HA 0.415 nan 4.420 nan 0.000 0.265 40 P C 0.668 178.030 177.300 0.102 0.000 1.193 40 P CA 1.409 64.567 63.100 0.096 0.000 0.765 40 P CB 0.718 32.448 31.700 0.049 0.000 0.823 41 G N 1.203 110.062 108.800 0.099 0.000 2.293 41 G HA2 0.080 4.040 3.960 0.000 0.000 0.282 41 G HA3 0.080 4.040 3.960 0.000 0.000 0.282 41 G C -1.877 173.050 174.900 0.045 0.000 1.299 41 G CA -0.949 44.172 45.100 0.035 0.000 1.018 41 G HN 0.455 nan 8.290 nan 0.000 0.478 42 L N 1.585 122.771 121.223 -0.062 0.000 2.350 42 L HA 0.649 4.989 4.340 0.000 0.000 0.275 42 L C 0.300 177.026 176.870 -0.240 0.000 1.099 42 L CA -0.164 54.646 54.840 -0.050 0.000 0.808 42 L CB 1.140 43.183 42.059 -0.027 0.000 1.149 42 L HN 0.599 nan 8.230 nan 0.000 0.442 43 H N 1.395 120.490 119.070 0.041 0.000 2.759 43 H HA 0.351 4.907 4.556 0.000 0.000 0.354 43 H C -0.119 175.260 175.328 0.084 0.000 1.074 43 H CA -0.767 55.322 56.048 0.068 0.000 1.226 43 H CB 1.900 31.698 29.762 0.060 0.000 1.648 43 H HN 0.731 nan 8.280 nan 0.000 0.529 44 G N 1.695 110.616 108.800 0.203 0.000 2.398 44 G HA2 0.244 4.204 3.960 0.000 0.000 0.246 44 G HA3 0.244 4.204 3.960 0.000 0.000 0.246 44 G C -1.006 173.908 174.900 0.024 0.000 1.289 44 G CA 0.069 45.203 45.100 0.055 0.000 0.869 44 G HN 0.391 nan 8.290 nan 0.000 0.543 45 F N 2.847 122.498 119.950 -0.499 0.000 2.745 45 F HA 0.508 5.035 4.527 0.000 0.000 0.343 45 F C -0.534 175.037 175.800 -0.381 0.000 1.196 45 F CA -0.906 56.920 58.000 -0.290 0.000 1.021 45 F CB 1.131 40.070 39.000 -0.101 0.000 1.297 45 F HN 0.624 nan 8.300 nan 0.000 0.486 46 H N 4.386 123.303 119.070 -0.255 0.000 2.865 46 H HA 0.536 5.092 4.556 0.000 0.000 0.372 46 H C -1.468 173.720 175.328 -0.233 0.000 1.173 46 H CA -1.193 54.697 56.048 -0.263 0.000 1.147 46 H CB 2.558 32.074 29.762 -0.409 0.000 1.805 46 H HN 0.662 nan 8.280 nan 0.000 0.553 47 L N 3.154 124.356 121.223 -0.034 0.000 2.257 47 L HA 0.278 4.618 4.340 0.000 0.000 0.290 47 L C -0.408 176.526 176.870 0.106 0.000 1.044 47 L CA -0.276 54.567 54.840 0.004 0.000 0.810 47 L CB -0.074 41.971 42.059 -0.022 0.000 1.193 47 L HN 0.636 nan 8.230 nan 0.000 0.425 48 H N 2.832 121.897 119.070 -0.007 0.000 2.499 48 H HA 0.093 4.649 4.556 0.000 0.000 0.352 48 H C 0.086 175.379 175.328 -0.059 0.000 1.237 48 H CA -0.457 55.617 56.048 0.043 0.000 1.343 48 H CB 1.661 31.467 29.762 0.073 0.000 1.578 48 H HN 0.671 nan 8.280 nan 0.000 0.577 49 E N 0.547 120.739 120.200 -0.013 0.000 2.072 49 E HA -0.117 4.233 4.350 0.000 0.000 0.191 49 E C -0.465 175.854 176.600 -0.468 0.000 0.985 49 E CA 1.180 57.386 56.400 -0.324 0.000 0.801 49 E CB 0.317 29.585 29.700 -0.720 0.000 0.750 49 E HN 0.327 nan 8.360 nan 0.000 0.452 50 Y N -1.728 118.607 120.300 0.058 0.000 2.468 50 Y HA 0.458 5.008 4.550 0.000 0.000 0.342 50 Y C 0.889 176.786 175.900 -0.006 0.000 1.021 50 Y CA -0.850 57.260 58.100 0.016 0.000 1.079 50 Y CB 1.871 40.348 38.460 0.028 0.000 1.226 50 Y HN -0.113 nan 8.280 nan 0.000 0.460 51 G N 0.572 109.462 108.800 0.150 0.000 3.379 51 G HA2 -0.034 3.926 3.960 0.000 0.000 0.253 51 G HA3 -0.034 3.926 3.960 0.000 0.000 0.253 51 G C -0.435 174.497 174.900 0.054 0.000 1.262 51 G CA -0.100 45.037 45.100 0.062 0.000 0.959 51 G HN 0.489 nan 8.290 nan 0.000 0.524 52 D N 0.859 121.308 120.400 0.081 0.000 2.313 52 D HA 0.247 4.887 4.640 0.000 0.000 0.239 52 D C 1.140 177.452 176.300 0.020 0.000 1.142 52 D CA -0.194 53.825 54.000 0.032 0.000 0.847 52 D CB 1.267 42.069 40.800 0.004 0.000 1.082 52 D HN 0.075 nan 8.370 nan 0.000 0.480 53 T N -0.530 114.026 114.554 0.003 0.000 3.182 53 T HA 0.046 4.396 4.350 0.000 0.000 0.277 53 T C 1.594 176.288 174.700 -0.009 0.000 1.013 53 T CA 0.155 62.252 62.100 -0.006 0.000 0.900 53 T CB -0.084 68.777 68.868 -0.012 0.000 1.098 53 T HN 0.363 nan 8.240 nan 0.000 0.543 54 T N 1.595 116.143 114.554 -0.009 0.000 2.607 54 T HA -0.162 4.188 4.350 0.000 0.000 0.267 54 T C 1.075 175.770 174.700 -0.009 0.000 1.049 54 T CA 1.187 63.280 62.100 -0.011 0.000 1.162 54 T CB -0.908 67.950 68.868 -0.016 0.000 0.863 54 T HN 0.514 nan 8.240 nan 0.000 0.424 55 N N 1.949 120.644 118.700 -0.007 0.000 3.324 55 N HA 0.470 5.210 4.740 0.000 0.000 0.302 55 N C 0.872 176.380 175.510 -0.004 0.000 1.360 55 N CA -0.126 52.921 53.050 -0.004 0.000 1.190 55 N CB 0.200 38.685 38.487 -0.002 0.000 1.462 55 N HN 0.724 nan 8.380 nan 0.000 0.532 56 G N 0.309 109.105 108.800 -0.008 0.000 2.550 56 G HA2 -0.358 3.602 3.960 0.000 0.000 0.277 56 G HA3 -0.358 3.602 3.960 0.000 0.000 0.277 56 G C 0.794 175.682 174.900 -0.021 0.000 1.190 56 G CA 0.026 45.118 45.100 -0.013 0.000 0.971 56 G HN 0.465 nan 8.290 nan 0.000 0.559 57 c N 0.896 119.477 118.600 -0.031 0.000 2.673 57 c HA 0.304 4.874 4.570 0.000 0.000 0.264 57 c C 2.933 176.997 174.090 -0.043 0.000 1.304 57 c CA 1.227 57.520 56.329 -0.059 0.000 1.727 57 c CB -0.900 41.553 42.510 -0.096 0.000 1.932 57 c HN 0.544 nan 8.230 nan 0.000 0.563 58 M N 1.152 120.749 119.600 -0.005 0.000 2.374 58 M HA -0.042 4.438 4.480 0.000 0.000 0.264 58 M C 1.999 178.329 176.300 0.051 0.000 1.067 58 M CA 1.223 56.540 55.300 0.028 0.000 1.103 58 M CB -1.282 31.336 32.600 0.030 0.000 1.402 58 M HN 0.340 nan 8.290 nan 0.000 0.444 59 S N -0.103 115.619 115.700 0.037 0.000 2.561 59 S HA -0.043 4.427 4.470 0.000 0.000 0.225 59 S C 1.788 176.456 174.600 0.114 0.000 0.977 59 S CA 1.184 59.415 58.200 0.052 0.000 0.926 59 S CB -0.871 62.339 63.200 0.017 0.000 0.769 59 S HN 0.646 nan 8.310 nan 0.000 0.533 60 T N -0.784 113.836 114.554 0.110 0.000 3.085 60 T HA 0.417 4.767 4.350 0.000 0.000 0.263 60 T C 1.310 176.193 174.700 0.305 0.000 1.127 60 T CA 0.545 62.748 62.100 0.172 0.000 1.103 60 T CB -0.601 68.290 68.868 0.037 0.000 0.921 60 T HN 0.734 nan 8.240 nan 0.000 0.510 61 G N 1.246 110.227 108.800 0.303 0.000 2.527 61 G HA2 0.228 4.188 3.960 0.000 0.000 0.227 61 G HA3 0.228 4.188 3.960 0.000 0.000 0.227 61 G C 0.069 175.132 174.900 0.272 0.000 1.291 61 G CA -0.258 45.027 45.100 0.308 0.000 0.904 61 G HN 1.132 nan 8.290 nan 0.000 0.577 62 A N -1.112 121.766 122.820 0.097 0.000 2.336 62 A HA 0.782 5.102 4.320 0.000 0.000 0.291 62 A C 0.404 177.879 177.584 -0.181 0.000 1.266 62 A CA 0.217 52.209 52.037 -0.074 0.000 0.891 62 A CB 0.094 18.980 19.000 -0.190 0.000 1.366 62 A HN 1.040 nan 8.150 nan 0.000 0.507 63 H N -0.870 117.913 119.070 -0.479 0.000 2.848 63 H HA 0.140 4.696 4.556 0.000 0.000 0.341 63 H C -0.524 174.628 175.328 -0.293 0.000 1.060 63 H CA -0.296 55.462 56.048 -0.484 0.000 1.444 63 H CB 0.357 29.878 29.762 -0.402 0.000 1.446 63 H HN 0.486 nan 8.280 nan 0.000 0.583 64 F N 3.454 123.311 119.950 -0.156 0.000 2.590 64 F HA -0.061 4.466 4.527 0.000 0.000 0.389 64 F C 0.286 176.018 175.800 -0.114 0.000 1.049 64 F CA -0.196 57.718 58.000 -0.144 0.000 1.199 64 F CB 0.012 38.957 39.000 -0.092 0.000 1.058 64 F HN 0.511 nan 8.300 nan 0.000 0.556 65 N N 7.519 125.885 118.700 -0.557 0.000 2.687 65 N HA 0.330 5.070 4.740 0.000 0.000 0.275 65 N C -2.242 173.005 175.510 -0.439 0.000 1.789 65 N CA -1.521 51.265 53.050 -0.440 0.000 0.806 65 N CB 0.472 38.764 38.487 -0.326 0.000 1.256 65 N HN 0.184 nan 8.380 nan 0.000 0.500 66 P HA 0.004 nan 4.420 nan 0.000 0.219 66 P C 0.333 177.510 177.300 -0.204 0.000 1.146 66 P CA 1.079 63.935 63.100 -0.406 0.000 0.808 66 P CB 0.351 31.791 31.700 -0.433 0.000 0.779 67 N N -0.675 117.920 118.700 -0.176 0.000 2.270 67 N HA 0.051 4.792 4.740 0.000 0.000 0.198 67 N C -0.170 175.304 175.510 -0.059 0.000 1.117 67 N CA 0.038 53.031 53.050 -0.094 0.000 0.845 67 N CB -0.130 38.311 38.487 -0.077 0.000 0.980 67 N HN 0.138 nan 8.380 nan 0.000 0.486 68 K N 0.794 121.156 120.400 -0.064 0.000 3.278 68 K HA -0.179 4.141 4.320 0.000 0.000 0.270 68 K C -0.381 176.224 176.600 0.008 0.000 0.955 68 K CA 0.550 56.820 56.287 -0.027 0.000 0.723 68 K CB -1.617 30.865 32.500 -0.030 0.000 1.382 68 K HN 0.290 nan 8.250 nan 0.000 0.461 69 L N -0.779 120.474 121.223 0.049 0.000 2.391 69 L HA 0.474 4.814 4.340 0.000 0.000 0.266 69 L C 1.256 178.163 176.870 0.062 0.000 1.035 69 L CA -1.049 53.808 54.840 0.027 0.000 0.877 69 L CB 1.273 43.317 42.059 -0.025 0.000 1.504 69 L HN 0.244 nan 8.230 nan 0.000 0.503 70 T N -3.860 110.653 114.554 -0.068 0.000 2.912 70 T HA 0.295 4.645 4.350 0.000 0.000 0.280 70 T C -0.326 174.068 174.700 -0.511 0.000 0.989 70 T CA -0.563 61.462 62.100 -0.125 0.000 0.995 70 T CB 1.113 69.948 68.868 -0.056 0.000 1.077 70 T HN 0.490 nan 8.240 nan 0.000 0.531 71 H N -0.747 117.976 119.070 -0.579 0.000 2.815 71 H HA 0.535 5.091 4.556 0.000 0.000 0.350 71 H C 0.451 175.599 175.328 -0.300 0.000 1.080 71 H CA 1.478 57.170 56.048 -0.593 0.000 1.433 71 H CB -0.087 29.556 29.762 -0.198 0.000 1.432 71 H HN 1.056 nan 8.280 nan 0.000 0.592 72 G N 1.544 109.871 108.800 -0.789 0.000 2.721 72 G HA2 0.588 4.548 3.960 0.000 0.000 0.296 72 G HA3 0.588 4.548 3.960 0.000 0.000 0.296 72 G C -1.325 173.302 174.900 -0.455 0.000 1.383 72 G CA -0.411 44.408 45.100 -0.468 0.000 0.788 72 G HN 0.872 nan 8.290 nan 0.000 0.500 73 A N -0.275 122.415 122.820 -0.216 0.000 2.287 73 A HA 0.733 5.053 4.320 0.000 0.000 0.273 73 A C -1.250 176.282 177.584 -0.087 0.000 1.091 73 A CA -1.060 50.907 52.037 -0.116 0.000 0.817 73 A CB 0.670 19.637 19.000 -0.054 0.000 1.069 73 A HN 0.324 nan 8.150 nan 0.000 0.492 74 P HA -0.076 nan 4.420 nan 0.000 0.218 74 P C 1.337 178.626 177.300 -0.017 0.000 1.148 74 P CA 1.867 64.960 63.100 -0.011 0.000 0.822 74 P CB 0.134 31.849 31.700 0.024 0.000 0.784 75 G N -1.496 107.293 108.800 -0.018 0.000 2.813 75 G HA2 -0.047 3.913 3.960 0.000 0.000 0.209 75 G HA3 -0.047 3.913 3.960 0.000 0.000 0.209 75 G C 0.266 175.150 174.900 -0.028 0.000 1.150 75 G CA -0.026 45.064 45.100 -0.017 0.000 0.785 75 G HN 0.188 nan 8.290 nan 0.000 0.535 76 D N -0.349 120.024 120.400 -0.045 0.000 2.363 76 D HA 0.130 4.770 4.640 0.000 0.000 0.240 76 D C 1.232 177.501 176.300 -0.052 0.000 1.236 76 D CA -0.163 53.804 54.000 -0.054 0.000 0.927 76 D CB 1.164 41.915 40.800 -0.081 0.000 1.150 76 D HN 0.230 nan 8.370 nan 0.000 0.458 77 E N -0.075 120.096 120.200 -0.049 0.000 2.102 77 E HA 0.037 4.387 4.350 0.000 0.000 0.190 77 E C 0.238 176.804 176.600 -0.056 0.000 0.971 77 E CA 0.236 56.610 56.400 -0.043 0.000 0.821 77 E CB 0.258 29.937 29.700 -0.034 0.000 0.777 77 E HN 0.376 nan 8.360 nan 0.000 0.460 78 I N 3.091 123.619 120.570 -0.070 0.000 2.287 78 I HA 0.252 4.422 4.170 0.000 0.000 0.290 78 I C -0.508 175.523 176.117 -0.144 0.000 1.069 78 I CA -0.189 61.057 61.300 -0.089 0.000 1.237 78 I CB 0.537 38.490 38.000 -0.078 0.000 1.418 78 I HN 0.119 nan 8.210 nan 0.000 0.481 79 R N 2.907 123.312 120.500 -0.158 0.000 2.664 79 R HA 0.464 4.804 4.340 0.000 0.000 0.266 79 R C -1.268 174.935 176.300 -0.162 0.000 1.046 79 R CA -1.079 54.877 56.100 -0.240 0.000 0.885 79 R CB 0.937 31.127 30.300 -0.184 0.000 1.254 79 R HN 0.372 nan 8.270 nan 0.000 0.465 80 H N 0.301 119.327 119.070 -0.073 0.000 2.790 80 H HA 0.202 4.758 4.556 0.000 0.000 0.358 80 H C 1.153 176.437 175.328 -0.073 0.000 1.103 80 H CA 0.187 56.194 56.048 -0.069 0.000 1.426 80 H CB 1.436 31.200 29.762 0.004 0.000 1.424 80 H HN 0.828 nan 8.280 nan 0.000 0.599 81 A N 3.020 125.845 122.820 0.009 0.000 2.024 81 A HA -0.150 4.170 4.320 0.000 0.000 0.220 81 A C 2.328 179.990 177.584 0.130 0.000 1.164 81 A CA 1.683 53.731 52.037 0.018 0.000 0.643 81 A CB -0.762 18.182 19.000 -0.094 0.000 0.806 81 A HN 0.878 nan 8.150 nan 0.000 0.451 82 G N -0.783 108.113 108.800 0.160 0.000 3.233 82 G HA2 0.234 4.194 3.960 0.000 0.000 0.227 82 G HA3 0.234 4.194 3.960 0.000 0.000 0.227 82 G C -0.536 174.405 174.900 0.068 0.000 1.175 82 G CA -0.076 45.108 45.100 0.139 0.000 0.781 82 G HN 0.319 nan 8.290 nan 0.000 0.542 83 D N 1.000 121.444 120.400 0.074 0.000 2.402 83 D HA 0.206 4.846 4.640 0.000 0.000 0.235 83 D C 1.254 177.618 176.300 0.108 0.000 1.226 83 D CA -0.044 54.001 54.000 0.075 0.000 0.918 83 D CB 1.374 42.128 40.800 -0.076 0.000 1.043 83 D HN 0.121 nan 8.370 nan 0.000 0.506 84 L N 1.132 122.463 121.223 0.179 0.000 2.616 84 L HA 0.250 4.590 4.340 0.000 0.000 0.229 84 L C 1.507 178.486 176.870 0.182 0.000 1.110 84 L CA -0.023 54.918 54.840 0.169 0.000 0.884 84 L CB -0.128 42.060 42.059 0.215 0.000 1.115 84 L HN 0.570 nan 8.230 nan 0.000 0.481 85 G N 0.758 109.677 108.800 0.198 0.000 2.503 85 G HA2 -0.224 3.736 3.960 0.000 0.000 0.235 85 G HA3 -0.224 3.736 3.960 0.000 0.000 0.235 85 G C -0.436 174.552 174.900 0.146 0.000 1.179 85 G CA -0.533 44.663 45.100 0.158 0.000 0.944 85 G HN 0.194 nan 8.290 nan 0.000 0.580 86 N N -0.169 118.597 118.700 0.110 0.000 2.404 86 N HA 0.697 5.437 4.740 0.000 0.000 0.297 86 N C -1.097 174.450 175.510 0.063 0.000 1.163 86 N CA -0.405 52.702 53.050 0.095 0.000 0.864 86 N CB 1.910 40.442 38.487 0.074 0.000 1.247 86 N HN 0.398 nan 8.380 nan 0.000 0.510 87 I N 1.100 121.703 120.570 0.055 0.000 2.474 87 I HA 0.283 4.453 4.170 0.000 0.000 0.294 87 I C -0.525 175.614 176.117 0.037 0.000 1.005 87 I CA -0.903 60.382 61.300 -0.025 0.000 1.113 87 I CB 1.821 39.734 38.000 -0.145 0.000 1.289 87 I HN 0.143 nan 8.210 nan 0.000 0.436 88 V N 6.263 126.181 119.914 0.006 0.000 2.370 88 V HA 0.699 4.819 4.120 0.000 0.000 0.279 88 V C 0.319 176.431 176.094 0.030 0.000 1.029 88 V CA -0.835 61.488 62.300 0.037 0.000 0.870 88 V CB 1.118 32.950 31.823 0.016 0.000 0.984 88 V HN 0.825 nan 8.190 nan 0.000 0.451 89 A N 4.851 127.721 122.820 0.083 0.000 2.289 89 A HA 0.625 4.945 4.320 0.000 0.000 0.298 89 A C 0.439 178.043 177.584 0.034 0.000 1.208 89 A CA -0.645 51.415 52.037 0.039 0.000 0.845 89 A CB 0.145 19.176 19.000 0.052 0.000 1.125 89 A HN 0.980 nan 8.150 nan 0.000 0.517 90 N N 2.218 120.923 118.700 0.007 0.000 2.290 90 N HA 0.299 5.039 4.740 0.000 0.000 0.269 90 N C 1.051 176.568 175.510 0.011 0.000 1.295 90 N CA 0.214 53.268 53.050 0.007 0.000 0.932 90 N CB 0.147 38.632 38.487 -0.004 0.000 1.128 90 N HN 0.507 nan 8.380 nan 0.000 0.532 91 A N -1.405 121.420 122.820 0.008 0.000 2.125 91 A HA -0.116 4.204 4.320 0.000 0.000 0.219 91 A C 1.019 178.607 177.584 0.006 0.000 1.156 91 A CA 1.309 53.352 52.037 0.009 0.000 0.671 91 A CB -0.538 18.466 19.000 0.006 0.000 0.794 91 A HN 0.682 nan 8.150 nan 0.000 0.459 92 D N -1.536 118.864 120.400 0.000 0.000 2.349 92 D HA 0.253 4.894 4.640 0.000 0.000 0.214 92 D C 1.265 177.560 176.300 -0.008 0.000 1.063 92 D CA 1.024 55.022 54.000 -0.004 0.000 0.847 92 D CB 0.327 41.122 40.800 -0.008 0.000 0.933 92 D HN 0.550 nan 8.370 nan 0.000 0.513 93 G N 0.571 109.367 108.800 -0.006 0.000 2.131 93 G HA2 -0.239 3.721 3.960 0.000 0.000 0.223 93 G HA3 -0.239 3.721 3.960 0.000 0.000 0.223 93 G C 0.150 175.027 174.900 -0.039 0.000 0.990 93 G CA 0.079 45.169 45.100 -0.015 0.000 0.671 93 G HN 0.239 nan 8.290 nan 0.000 0.521 94 V N 0.346 120.239 119.914 -0.035 0.000 2.513 94 V HA 0.843 4.963 4.120 0.000 0.000 0.299 94 V C 0.436 176.497 176.094 -0.056 0.000 1.035 94 V CA -0.197 62.074 62.300 -0.049 0.000 0.889 94 V CB 1.840 33.639 31.823 -0.039 0.000 0.988 94 V HN 1.253 nan 8.190 nan 0.000 0.440 95 A N 4.025 126.796 122.820 -0.082 0.000 2.285 95 A HA 0.742 5.062 4.320 0.000 0.000 0.310 95 A C -0.420 177.099 177.584 -0.107 0.000 1.266 95 A CA -0.500 51.481 52.037 -0.093 0.000 0.832 95 A CB 0.568 19.494 19.000 -0.123 0.000 1.163 95 A HN 0.828 nan 8.150 nan 0.000 0.499 96 E N 0.929 121.078 120.200 -0.084 0.000 2.187 96 E HA 0.617 4.967 4.350 0.000 0.000 0.268 96 E C -1.496 175.055 176.600 -0.082 0.000 0.896 96 E CA -0.523 55.827 56.400 -0.083 0.000 0.766 96 E CB 2.366 32.032 29.700 -0.057 0.000 1.142 96 E HN 0.538 nan 8.360 nan 0.000 0.408 97 V N 2.382 122.238 119.914 -0.097 0.000 3.106 97 V HA 0.303 4.423 4.120 0.000 0.000 0.280 97 V C -1.596 174.453 176.094 -0.075 0.000 1.525 97 V CA -0.390 61.861 62.300 -0.081 0.000 0.999 97 V CB 2.564 34.332 31.823 -0.091 0.000 1.186 97 V HN 0.675 nan 8.190 nan 0.000 0.448 98 T N 6.826 121.354 114.554 -0.043 0.000 2.779 98 T HA 0.714 5.064 4.350 0.000 0.000 0.280 98 T C -0.535 174.161 174.700 -0.008 0.000 0.987 98 T CA -0.230 61.856 62.100 -0.024 0.000 0.966 98 T CB 0.932 69.793 68.868 -0.012 0.000 0.933 98 T HN 0.563 nan 8.240 nan 0.000 0.442 99 L N 2.618 123.847 121.223 0.011 0.000 2.322 99 L HA 0.847 5.187 4.340 0.000 0.000 0.269 99 L C -0.597 176.297 176.870 0.041 0.000 1.012 99 L CA -1.256 53.604 54.840 0.034 0.000 0.815 99 L CB 1.804 43.905 42.059 0.070 0.000 1.295 99 L HN 0.276 nan 8.230 nan 0.000 0.438 100 V N 0.359 120.296 119.914 0.039 0.000 2.735 100 V HA 0.528 4.648 4.120 0.000 0.000 0.310 100 V C -1.294 174.825 176.094 0.043 0.000 1.061 100 V CA -0.398 61.925 62.300 0.038 0.000 0.913 100 V CB 2.245 34.083 31.823 0.026 0.000 1.005 100 V HN 0.779 nan 8.190 nan 0.000 0.428 101 D N 1.692 122.120 120.400 0.045 0.000 2.661 101 D HA 0.423 5.063 4.640 0.000 0.000 0.228 101 D C 0.309 176.634 176.300 0.042 0.000 1.210 101 D CA -0.452 53.576 54.000 0.047 0.000 0.826 101 D CB 1.919 42.756 40.800 0.062 0.000 1.542 101 D HN 0.315 nan 8.370 nan 0.000 0.447 102 N N 0.333 119.055 118.700 0.037 0.000 2.409 102 N HA 0.005 4.745 4.740 0.000 0.000 0.174 102 N C 0.440 175.976 175.510 0.043 0.000 1.037 102 N CA 0.684 53.754 53.050 0.033 0.000 0.898 102 N CB 0.347 38.848 38.487 0.022 0.000 1.010 102 N HN 0.489 nan 8.380 nan 0.000 0.445 103 Q N 0.421 120.253 119.800 0.054 0.000 2.220 103 Q HA 0.246 4.586 4.340 0.000 0.000 0.205 103 Q C 0.186 176.264 176.000 0.130 0.000 0.865 103 Q CA 0.085 55.930 55.803 0.071 0.000 0.960 103 Q CB 0.533 29.300 28.738 0.047 0.000 1.097 103 Q HN 0.402 nan 8.270 nan 0.000 0.493 104 I N -2.501 118.137 120.570 0.112 0.000 2.905 104 I HA 0.475 4.645 4.170 0.000 0.000 0.297 104 I C -2.857 173.301 176.117 0.069 0.000 1.358 104 I CA -2.553 58.818 61.300 0.117 0.000 0.975 104 I CB 0.563 38.617 38.000 0.090 0.000 1.857 104 I HN -0.272 nan 8.210 nan 0.000 0.612 105 P HA 0.220 nan 4.420 nan 0.000 0.273 105 P C 0.374 177.688 177.300 0.024 0.000 1.250 105 P CA -0.184 62.944 63.100 0.046 0.000 0.793 105 P CB 1.105 32.838 31.700 0.054 0.000 1.011 106 L N -0.890 120.343 121.223 0.016 0.000 2.728 106 L HA 0.217 4.557 4.340 0.000 0.000 0.238 106 L C 0.525 177.398 176.870 0.005 0.000 1.143 106 L CA 0.246 55.088 54.840 0.003 0.000 0.937 106 L CB -0.286 41.776 42.059 0.004 0.000 1.225 106 L HN 0.485 nan 8.230 nan 0.000 0.507 107 T N -3.119 111.443 114.554 0.014 0.000 2.812 107 T HA 0.765 5.115 4.350 0.000 0.000 0.294 107 T C 0.159 174.874 174.700 0.025 0.000 1.159 107 T CA -0.253 61.856 62.100 0.015 0.000 1.008 107 T CB 2.162 71.039 68.868 0.015 0.000 1.289 107 T HN 0.183 nan 8.240 nan 0.000 0.514 108 G N 0.995 109.810 108.800 0.025 0.000 2.741 108 G HA2 -0.063 3.897 3.960 0.000 0.000 0.222 108 G HA3 -0.063 3.897 3.960 0.000 0.000 0.222 108 G C -2.164 172.762 174.900 0.043 0.000 1.364 108 G CA -0.206 44.913 45.100 0.032 0.000 0.866 108 G HN 0.753 nan 8.290 nan 0.000 0.555 109 P HA 0.016 nan 4.420 nan 0.000 0.218 109 P C 1.191 178.555 177.300 0.106 0.000 1.149 109 P CA 1.360 64.498 63.100 0.064 0.000 0.817 109 P CB 0.001 31.733 31.700 0.053 0.000 0.785 110 N N -0.996 117.779 118.700 0.125 0.000 2.322 110 N HA 0.036 4.777 4.740 0.000 0.000 0.216 110 N C 0.074 175.695 175.510 0.186 0.000 1.144 110 N CA 0.110 53.303 53.050 0.239 0.000 0.830 110 N CB -0.559 38.056 38.487 0.213 0.000 1.034 110 N HN 0.014 nan 8.380 nan 0.000 0.484 111 S N 0.171 115.913 115.700 0.070 0.000 2.558 111 S HA 0.028 4.498 4.470 0.000 0.000 0.291 111 S C 1.331 175.854 174.600 -0.129 0.000 1.306 111 S CA -0.298 57.898 58.200 -0.006 0.000 1.056 111 S CB 0.583 63.778 63.200 -0.009 0.000 0.836 111 S HN 0.194 nan 8.310 nan 0.000 0.504 112 V N 3.213 123.033 119.914 -0.156 0.000 3.483 112 V HA 0.403 4.523 4.120 0.000 0.000 0.301 112 V C 0.257 176.248 176.094 -0.172 0.000 1.389 112 V CA -0.326 61.805 62.300 -0.281 0.000 1.101 112 V CB -0.103 31.566 31.823 -0.257 0.000 0.971 112 V HN 0.563 nan 8.190 nan 0.000 0.434 113 V N 2.930 122.782 119.914 -0.103 0.000 2.540 113 V HA 0.545 4.665 4.120 0.000 0.000 0.297 113 V C 1.683 177.734 176.094 -0.071 0.000 1.024 113 V CA 1.482 63.742 62.300 -0.067 0.000 1.105 113 V CB -0.218 31.583 31.823 -0.037 0.000 0.938 113 V HN 0.923 nan 8.190 nan 0.000 0.482 114 G N 4.185 112.950 108.800 -0.057 0.000 2.213 114 G HA2 -0.191 3.770 3.960 0.000 0.000 0.236 114 G HA3 -0.191 3.770 3.960 0.000 0.000 0.236 114 G C 0.730 175.602 174.900 -0.047 0.000 0.991 114 G CA 0.084 45.160 45.100 -0.039 0.000 0.629 114 G HN 0.517 nan 8.290 nan 0.000 0.517 115 R N 0.624 121.061 120.500 -0.104 0.000 1.485 115 R HA 0.717 5.057 4.340 0.000 0.000 0.072 115 R C 0.601 176.865 176.300 -0.060 0.000 0.482 115 R CA 0.737 56.761 56.100 -0.126 0.000 2.045 115 R CB -0.642 29.501 30.300 -0.261 0.000 0.531 115 R HN 1.347 nan 8.270 nan 0.000 0.758 116 A N 0.193 122.977 122.820 -0.060 0.000 2.547 116 A HA 0.456 4.776 4.320 0.000 0.000 0.298 116 A C -1.196 176.353 177.584 -0.058 0.000 1.062 116 A CA -0.647 51.364 52.037 -0.043 0.000 0.748 116 A CB 0.952 19.939 19.000 -0.021 0.000 1.288 116 A HN 0.348 nan 8.150 nan 0.000 0.396 117 L N 2.191 123.359 121.223 -0.092 0.000 2.309 117 L HA 0.716 5.056 4.340 0.000 0.000 0.282 117 L C -0.667 176.089 176.870 -0.190 0.000 1.036 117 L CA -0.889 53.849 54.840 -0.171 0.000 0.806 117 L CB 1.795 43.767 42.059 -0.145 0.000 1.220 117 L HN 0.499 nan 8.230 nan 0.000 0.429 118 V N 3.866 123.618 119.914 -0.271 0.000 2.588 118 V HA 0.396 4.516 4.120 0.000 0.000 0.304 118 V C -0.472 175.479 176.094 -0.239 0.000 1.042 118 V CA -0.746 61.365 62.300 -0.314 0.000 0.877 118 V CB 2.425 33.876 31.823 -0.620 0.000 0.996 118 V HN 0.436 nan 8.190 nan 0.000 0.425 119 V N 4.817 124.658 119.914 -0.122 0.000 2.435 119 V HA 0.576 4.696 4.120 0.000 0.000 0.290 119 V C -0.319 175.725 176.094 -0.085 0.000 1.030 119 V CA -0.147 62.185 62.300 0.053 0.000 0.881 119 V CB 1.222 33.132 31.823 0.145 0.000 0.983 119 V HN 0.915 nan 8.190 nan 0.000 0.445 120 H N 3.855 123.011 119.070 0.145 0.000 2.559 120 H HA 0.327 4.883 4.556 0.000 0.000 0.343 120 H C 0.573 176.046 175.328 0.242 0.000 1.209 120 H CA -0.016 56.131 56.048 0.166 0.000 1.287 120 H CB 1.961 31.835 29.762 0.187 0.000 1.650 120 H HN 0.820 nan 8.280 nan 0.000 0.567 121 E N 0.962 121.363 120.200 0.335 0.000 2.170 121 E HA 0.017 4.367 4.350 0.000 0.000 0.191 121 E C -0.219 176.483 176.600 0.170 0.000 0.981 121 E CA 0.446 57.008 56.400 0.271 0.000 0.830 121 E CB 0.410 30.210 29.700 0.167 0.000 0.775 121 E HN 0.359 nan 8.360 nan 0.000 0.470 122 L N 0.833 122.120 121.223 0.107 0.000 2.279 122 L HA 0.372 4.712 4.340 0.000 0.000 0.262 122 L C 0.176 177.020 176.870 -0.043 0.000 1.019 122 L CA -1.090 53.733 54.840 -0.028 0.000 0.823 122 L CB 1.448 43.505 42.059 -0.004 0.000 1.358 122 L HN -0.017 nan 8.230 nan 0.000 0.432 123 E N 1.121 121.272 120.200 -0.082 0.000 2.414 123 E HA -0.071 4.279 4.350 0.000 0.000 0.263 123 E C -0.977 175.641 176.600 0.030 0.000 1.000 123 E CA -0.387 55.992 56.400 -0.035 0.000 0.914 123 E CB 0.778 30.456 29.700 -0.037 0.000 0.948 123 E HN 0.433 nan 8.360 nan 0.000 0.444 124 D N 3.065 123.517 120.400 0.087 0.000 2.351 124 D HA -0.039 4.601 4.640 0.000 0.000 0.251 124 D C 0.137 176.515 176.300 0.131 0.000 1.137 124 D CA -0.372 53.723 54.000 0.159 0.000 0.879 124 D CB 1.056 42.039 40.800 0.305 0.000 1.181 124 D HN 0.502 nan 8.370 nan 0.000 0.448 125 D N 2.947 123.418 120.400 0.118 0.000 2.328 125 D HA -0.030 4.610 4.640 0.000 0.000 0.221 125 D C 1.037 177.405 176.300 0.113 0.000 1.072 125 D CA -0.276 53.778 54.000 0.090 0.000 0.850 125 D CB -0.226 40.607 40.800 0.054 0.000 0.922 125 D HN 0.281 nan 8.370 nan 0.000 0.516 126 L N -0.840 120.492 121.223 0.181 0.000 4.625 126 L HA -0.172 4.168 4.340 0.000 0.000 0.428 126 L C 1.672 178.556 176.870 0.024 0.000 1.129 126 L CA 1.080 55.961 54.840 0.068 0.000 0.978 126 L CB -1.849 40.225 42.059 0.025 0.000 2.043 126 L HN 0.504 nan 8.230 nan 0.000 0.847 127 G N -2.292 106.596 108.800 0.147 0.000 2.279 127 G HA2 -0.305 3.655 3.960 0.000 0.000 0.223 127 G HA3 -0.305 3.655 3.960 0.000 0.000 0.223 127 G C 0.751 175.683 174.900 0.054 0.000 1.015 127 G CA 0.148 45.306 45.100 0.098 0.000 0.621 127 G HN 0.307 nan 8.290 nan 0.000 0.506 128 K N 1.674 122.099 120.400 0.040 0.000 2.551 128 K HA 0.332 4.652 4.320 0.000 0.000 0.204 128 K C 1.714 178.337 176.600 0.038 0.000 1.033 128 K CA 0.624 56.928 56.287 0.028 0.000 1.187 128 K CB 0.360 32.870 32.500 0.017 0.000 0.900 128 K HN 0.494 nan 8.250 nan 0.000 0.499 129 G N 0.590 109.423 108.800 0.054 0.000 3.020 129 G HA2 0.121 4.081 3.960 0.000 0.000 0.217 129 G HA3 0.121 4.081 3.960 0.000 0.000 0.217 129 G C 0.862 175.808 174.900 0.077 0.000 1.144 129 G CA 0.061 45.199 45.100 0.063 0.000 0.760 129 G HN 0.365 nan 8.290 nan 0.000 0.548 130 G N 0.268 109.108 108.800 0.066 0.000 2.393 130 G HA2 -0.288 3.672 3.960 0.000 0.000 0.299 130 G HA3 -0.288 3.672 3.960 0.000 0.000 0.299 130 G C -0.020 174.931 174.900 0.084 0.000 0.990 130 G CA 0.954 46.089 45.100 0.057 0.000 1.118 130 G HN 0.916 nan 8.290 nan 0.000 0.513 131 H N -1.894 117.176 119.070 0.001 0.000 2.710 131 H HA 0.536 5.092 4.556 0.000 0.000 0.361 131 H C 1.244 176.566 175.328 -0.009 0.000 1.175 131 H CA -0.245 55.801 56.048 -0.004 0.000 1.206 131 H CB 1.235 30.994 29.762 -0.005 0.000 1.750 131 H HN 0.098 nan 8.280 nan 0.000 0.553 132 E N 2.145 122.512 120.200 0.277 0.000 2.160 132 E HA -0.140 4.210 4.350 0.000 0.000 0.195 132 E C 0.971 177.684 176.600 0.187 0.000 0.991 132 E CA 1.214 57.731 56.400 0.196 0.000 0.810 132 E CB 0.108 29.878 29.700 0.115 0.000 0.742 132 E HN 0.683 nan 8.360 nan 0.000 0.466 133 L N 0.042 121.411 121.223 0.243 0.000 2.509 133 L HA 0.023 4.363 4.340 0.000 0.000 0.222 133 L C 2.370 179.183 176.870 -0.096 0.000 1.123 133 L CA -0.001 54.810 54.840 -0.047 0.000 0.856 133 L CB 0.089 42.004 42.059 -0.240 0.000 0.985 133 L HN 0.044 nan 8.230 nan 0.000 0.456 134 S N 0.397 116.090 115.700 -0.012 0.000 2.387 134 S HA -0.123 4.347 4.470 0.000 0.000 0.230 134 S C 1.764 176.385 174.600 0.035 0.000 1.035 134 S CA 1.295 59.501 58.200 0.010 0.000 1.014 134 S CB -0.122 63.122 63.200 0.072 0.000 0.836 134 S HN 0.369 nan 8.310 nan 0.000 0.466 135 L N 0.770 122.010 121.223 0.027 0.000 2.592 135 L HA 0.077 4.417 4.340 0.000 0.000 0.227 135 L C 2.215 179.119 176.870 0.056 0.000 1.127 135 L CA 0.866 55.733 54.840 0.045 0.000 0.884 135 L CB -0.303 41.772 42.059 0.028 0.000 1.065 135 L HN 0.464 nan 8.230 nan 0.000 0.457 136 T N -5.984 108.555 114.554 -0.025 0.000 3.182 136 T HA -0.042 4.308 4.350 0.000 0.000 0.244 136 T C 1.612 176.107 174.700 -0.342 0.000 0.981 136 T CA 0.790 62.847 62.100 -0.071 0.000 1.182 136 T CB -0.106 68.700 68.868 -0.103 0.000 1.043 136 T HN 0.141 nan 8.240 nan 0.000 0.424 137 T N -1.918 112.361 114.554 -0.459 0.000 2.985 137 T HA 0.488 4.838 4.350 0.000 0.000 0.254 137 T C 1.895 176.166 174.700 -0.715 0.000 1.021 137 T CA 0.941 62.660 62.100 -0.635 0.000 0.957 137 T CB -0.077 68.563 68.868 -0.379 0.000 1.047 137 T HN 1.264 nan 8.240 nan 0.000 0.511 138 G N 2.484 110.869 108.800 -0.691 0.000 2.162 138 G HA2 -0.373 3.587 3.960 0.000 0.000 0.260 138 G HA3 -0.373 3.587 3.960 0.000 0.000 0.260 138 G C 0.292 175.078 174.900 -0.189 0.000 0.976 138 G CA 0.432 45.308 45.100 -0.374 0.000 0.655 138 G HN 1.003 nan 8.290 nan 0.000 0.533 139 N N -1.631 116.916 118.700 -0.255 0.000 2.740 139 N HA -0.189 4.551 4.740 0.000 0.000 0.248 139 N C 1.296 176.722 175.510 -0.141 0.000 1.062 139 N CA 0.882 53.781 53.050 -0.252 0.000 0.704 139 N CB -1.107 37.162 38.487 -0.364 0.000 0.968 139 N HN 1.519 nan 8.380 nan 0.000 0.547 140 A N 0.472 123.217 122.820 -0.124 0.000 2.238 140 A HA 0.462 4.782 4.320 0.000 0.000 0.208 140 A C 1.467 179.068 177.584 0.029 0.000 1.177 140 A CA 1.573 53.580 52.037 -0.050 0.000 0.804 140 A CB -0.210 18.724 19.000 -0.111 0.000 0.823 140 A HN 1.262 nan 8.150 nan 0.000 0.482 141 G N -1.485 107.323 108.800 0.013 0.000 2.632 141 G HA2 0.209 4.169 3.960 0.000 0.000 0.224 141 G HA3 0.209 4.169 3.960 0.000 0.000 0.224 141 G C 0.570 175.575 174.900 0.174 0.000 1.341 141 G CA -0.303 44.841 45.100 0.074 0.000 0.880 141 G HN 1.441 nan 8.290 nan 0.000 0.566 142 G N -0.673 108.220 108.800 0.155 0.000 2.716 142 G HA2 0.485 4.446 3.960 0.000 0.000 0.251 142 G HA3 0.485 4.446 3.960 0.000 0.000 0.251 142 G C 0.233 175.250 174.900 0.195 0.000 1.224 142 G CA 0.063 45.257 45.100 0.157 0.000 0.891 142 G HN 0.760 nan 8.290 nan 0.000 0.561 143 R N 0.411 120.961 120.500 0.083 0.000 2.229 143 R HA 0.305 4.645 4.340 0.000 0.000 0.332 143 R C 0.953 177.221 176.300 -0.054 0.000 0.989 143 R CA -0.534 55.527 56.100 -0.066 0.000 0.842 143 R CB 1.424 31.640 30.300 -0.141 0.000 1.119 143 R HN 0.390 nan 8.270 nan 0.000 0.456 144 L N 1.506 122.695 121.223 -0.058 0.000 2.209 144 L HA 0.226 4.566 4.340 0.000 0.000 0.207 144 L C 0.644 177.482 176.870 -0.053 0.000 1.094 144 L CA 0.556 55.377 54.840 -0.031 0.000 0.790 144 L CB 0.170 42.221 42.059 -0.014 0.000 0.932 144 L HN 0.699 nan 8.230 nan 0.000 0.447 145 A N -1.269 121.501 122.820 -0.083 0.000 2.590 145 A HA 0.564 4.884 4.320 0.000 0.000 0.294 145 A C -1.235 176.292 177.584 -0.094 0.000 1.046 145 A CA -0.634 51.361 52.037 -0.069 0.000 0.684 145 A CB 0.756 19.729 19.000 -0.044 0.000 1.279 145 A HN 0.178 nan 8.150 nan 0.000 0.415 146 c N -0.728 117.824 118.600 -0.079 0.000 3.318 146 c HA 1.068 5.638 4.570 0.000 0.000 0.322 146 c C 0.126 174.184 174.090 -0.053 0.000 1.398 146 c CA -0.180 56.095 56.329 -0.092 0.000 1.339 146 c CB 1.233 43.660 42.510 -0.139 0.000 1.668 146 c HN 2.505 nan 8.230 nan 0.000 0.462 147 G N -0.104 108.667 108.800 -0.047 0.000 2.732 147 G HA2 0.610 4.570 3.960 0.000 0.000 0.296 147 G HA3 0.610 4.570 3.960 0.000 0.000 0.296 147 G C -1.512 173.372 174.900 -0.028 0.000 1.448 147 G CA -0.487 44.596 45.100 -0.027 0.000 0.911 147 G HN 1.179 nan 8.290 nan 0.000 0.528 148 V N 0.825 120.727 119.914 -0.020 0.000 2.614 148 V HA 0.245 4.366 4.120 0.000 0.000 0.291 148 V C 0.647 176.729 176.094 -0.019 0.000 1.049 148 V CA -0.525 61.763 62.300 -0.019 0.000 1.038 148 V CB 1.586 33.401 31.823 -0.012 0.000 0.980 148 V HN 0.519 nan 8.190 nan 0.000 0.481 149 V N 4.891 124.788 119.914 -0.028 0.000 2.387 149 V HA 0.486 4.606 4.120 0.000 0.000 0.260 149 V C 0.878 176.959 176.094 -0.022 0.000 1.054 149 V CA 0.397 62.681 62.300 -0.026 0.000 0.967 149 V CB 0.497 32.294 31.823 -0.045 0.000 1.036 149 V HN 1.031 nan 8.190 nan 0.000 0.481 150 G N 4.417 113.210 108.800 -0.012 0.000 2.511 150 G HA2 0.681 4.641 3.960 0.000 0.000 0.318 150 G HA3 0.681 4.641 3.960 0.000 0.000 0.318 150 G C -0.741 174.155 174.900 -0.007 0.000 1.210 150 G CA -1.025 44.069 45.100 -0.010 0.000 0.969 150 G HN 0.582 nan 8.290 nan 0.000 0.484 151 L N 0.918 122.138 121.223 -0.006 0.000 2.426 151 L HA 0.408 4.748 4.340 0.000 0.000 0.271 151 L C 0.696 177.565 176.870 -0.002 0.000 1.169 151 L CA -0.133 54.705 54.840 -0.004 0.000 0.836 151 L CB 0.844 42.901 42.059 -0.003 0.000 1.112 151 L HN 0.629 nan 8.230 nan 0.000 0.465 152 T N -0.128 114.426 114.554 -0.000 0.000 2.887 152 T HA 0.683 5.033 4.350 0.000 0.000 0.292 152 T C -2.467 172.234 174.700 0.001 0.000 1.087 152 T CA -1.405 60.696 62.100 0.000 0.000 1.009 152 T CB 1.625 70.494 68.868 0.001 0.000 1.203 152 T HN 0.305 nan 8.240 nan 0.000 0.518 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.101 63.100 0.001 0.000 0.800 153 P CB 0.000 31.700 31.700 0.001 0.000 0.726