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 2gbu_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGATSA GPHFNPLXXX XXXXXXXXXH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH AIIGRTLVVH EKADXXXXXX XXXXXXXXXX XSRLAAGVIG 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 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.035 19.000 0.059 0.000 0.831 2 T N 1.766 116.358 114.554 0.064 0.000 2.859 2 T HA 0.690 5.040 4.350 -0.000 0.000 0.281 2 T C -0.337 174.419 174.700 0.093 0.000 1.005 2 T CA -0.545 61.592 62.100 0.062 0.000 1.025 2 T CB 1.311 70.207 68.868 0.047 0.000 0.977 2 T HN 0.603 nan 8.240 nan 0.000 0.458 3 K N 0.660 121.111 120.400 0.085 0.000 2.435 3 K HA 0.845 5.165 4.320 -0.000 0.000 0.251 3 K C -0.921 175.727 176.600 0.080 0.000 0.954 3 K CA -0.994 55.362 56.287 0.115 0.000 0.820 3 K CB 2.664 35.234 32.500 0.117 0.000 1.292 3 K HN 0.742 nan 8.250 nan 0.000 0.436 4 A N 0.748 123.636 122.820 0.113 0.000 2.588 4 A HA 0.841 5.161 4.320 -0.000 0.000 0.290 4 A C -1.774 175.908 177.584 0.163 0.000 1.136 4 A CA -0.707 51.373 52.037 0.073 0.000 0.681 4 A CB 2.014 20.981 19.000 -0.055 0.000 1.282 4 A HN 0.399 nan 8.150 nan 0.000 0.421 5 V N -1.113 118.881 119.914 0.133 0.000 3.098 5 V HA 0.759 4.879 4.120 -0.000 0.000 0.294 5 V C -1.311 174.853 176.094 0.118 0.000 1.351 5 V CA 0.310 62.687 62.300 0.127 0.000 0.999 5 V CB 1.984 33.814 31.823 0.010 0.000 1.104 5 V HN 2.335 nan 8.190 nan 0.000 0.438 6 A N 4.959 127.864 122.820 0.141 0.000 2.375 6 A HA 0.798 5.118 4.320 -0.000 0.000 0.295 6 A C -1.196 176.416 177.584 0.046 0.000 1.066 6 A CA -0.462 51.637 52.037 0.103 0.000 0.722 6 A CB 1.740 20.854 19.000 0.190 0.000 1.206 6 A HN 1.110 nan 8.150 nan 0.000 0.435 7 V N 4.110 124.035 119.914 0.019 0.000 2.385 7 V HA 0.273 4.392 4.120 -0.000 0.000 0.269 7 V C -0.038 176.061 176.094 0.008 0.000 1.043 7 V CA -0.041 62.261 62.300 0.004 0.000 0.906 7 V CB 0.752 32.572 31.823 -0.006 0.000 0.995 7 V HN 0.725 nan 8.190 nan 0.000 0.467 8 L N 6.535 127.764 121.223 0.010 0.000 2.276 8 L HA 0.602 4.942 4.340 -0.000 0.000 0.286 8 L C 0.150 177.016 176.870 -0.007 0.000 1.061 8 L CA -0.155 54.691 54.840 0.010 0.000 0.807 8 L CB 0.776 42.852 42.059 0.029 0.000 1.177 8 L HN 0.566 nan 8.230 nan 0.000 0.429 9 K N 1.849 122.241 120.400 -0.013 0.000 2.532 9 K HA 0.823 5.143 4.320 -0.000 0.000 0.265 9 K C -0.476 176.108 176.600 -0.025 0.000 0.948 9 K CA -0.829 55.447 56.287 -0.019 0.000 0.842 9 K CB 2.777 35.268 32.500 -0.016 0.000 1.392 9 K HN 0.722 nan 8.250 nan 0.000 0.436 10 G N -0.031 108.753 108.800 -0.026 0.000 2.782 10 G HA2 0.179 4.138 3.960 -0.000 0.000 0.304 10 G HA3 0.179 4.138 3.960 -0.000 0.000 0.304 10 G C -0.781 174.105 174.900 -0.023 0.000 1.315 10 G CA -0.437 44.645 45.100 -0.029 0.000 0.791 10 G HN 0.472 nan 8.290 nan 0.000 0.519 11 D N -0.290 120.097 120.400 -0.021 0.000 2.355 11 D HA 0.187 4.827 4.640 -0.000 0.000 0.218 11 D C 1.406 177.698 176.300 -0.013 0.000 1.004 11 D CA 0.914 54.905 54.000 -0.015 0.000 0.880 11 D CB 0.583 41.375 40.800 -0.013 0.000 0.911 11 D HN 0.457 nan 8.370 nan 0.000 0.528 12 G N 0.856 109.647 108.800 -0.016 0.000 2.828 12 G HA2 0.342 4.302 3.960 -0.000 0.000 0.244 12 G HA3 0.342 4.302 3.960 -0.000 0.000 0.244 12 G C -1.714 173.175 174.900 -0.018 0.000 1.365 12 G CA -0.645 44.446 45.100 -0.015 0.000 1.041 12 G HN -0.116 nan 8.290 nan 0.000 0.560 13 P HA 0.119 nan 4.420 nan 0.000 0.249 13 P C 0.167 177.449 177.300 -0.031 0.000 1.229 13 P CA -0.034 63.053 63.100 -0.022 0.000 0.788 13 P CB 0.242 31.931 31.700 -0.018 0.000 1.072 14 V N 2.779 122.669 119.914 -0.040 0.000 2.446 14 V HA 0.077 4.197 4.120 -0.000 0.000 0.276 14 V C 0.551 176.621 176.094 -0.041 0.000 1.030 14 V CA 0.454 62.721 62.300 -0.054 0.000 1.033 14 V CB -0.334 31.445 31.823 -0.073 0.000 0.993 14 V HN 0.327 nan 8.190 nan 0.000 0.477 15 Q N 4.064 123.841 119.800 -0.039 0.000 2.435 15 Q HA 0.868 5.207 4.340 -0.000 0.000 0.282 15 Q C -0.495 175.487 176.000 -0.030 0.000 1.020 15 Q CA -0.801 54.985 55.803 -0.028 0.000 0.820 15 Q CB 2.741 31.465 28.738 -0.024 0.000 1.436 15 Q HN 0.755 nan 8.270 nan 0.000 0.395 16 G N 0.700 109.487 108.800 -0.022 0.000 2.430 16 G HA2 0.564 4.524 3.960 -0.000 0.000 0.300 16 G HA3 0.564 4.524 3.960 -0.000 0.000 0.300 16 G C -1.819 173.066 174.900 -0.026 0.000 1.330 16 G CA -0.850 44.233 45.100 -0.028 0.000 0.813 16 G HN 0.574 nan 8.290 nan 0.000 0.487 17 I N 0.672 121.214 120.570 -0.047 0.000 2.499 17 I HA 0.431 4.601 4.170 -0.000 0.000 0.288 17 I C -1.029 175.010 176.117 -0.129 0.000 1.048 17 I CA -0.793 60.465 61.300 -0.071 0.000 1.062 17 I CB 2.128 40.081 38.000 -0.078 0.000 1.238 17 I HN 0.160 nan 8.210 nan 0.000 0.426 18 I N 5.110 125.595 120.570 -0.143 0.000 2.439 18 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 18 I C -0.540 175.306 176.117 -0.452 0.000 1.021 18 I CA -0.655 60.478 61.300 -0.279 0.000 1.091 18 I CB 1.456 39.385 38.000 -0.118 0.000 1.242 18 I HN 0.572 nan 8.210 nan 0.000 0.439 19 N N 6.075 124.280 118.700 -0.826 0.000 2.473 19 N HA 0.632 5.371 4.740 -0.000 0.000 0.291 19 N C -1.214 173.708 175.510 -0.979 0.000 1.083 19 N CA -0.230 52.235 53.050 -0.975 0.000 0.951 19 N CB 1.259 38.721 38.487 -1.709 0.000 1.164 19 N HN 0.227 nan 8.380 nan 0.000 0.480 20 F N 0.203 119.961 119.950 -0.320 0.000 2.520 20 F HA 0.444 4.971 4.527 0.000 0.000 0.322 20 F C 0.175 176.063 175.800 0.147 0.000 1.103 20 F CA -0.756 57.237 58.000 -0.012 0.000 0.926 20 F CB 1.883 40.883 39.000 -0.000 0.000 1.154 20 F HN 0.358 nan 8.300 nan 0.000 0.453 21 E N 2.195 122.690 120.200 0.491 0.000 2.290 21 E HA 0.313 4.663 4.350 -0.000 0.000 0.274 21 E C -1.737 175.013 176.600 0.251 0.000 0.889 21 E CA -0.710 55.915 56.400 0.374 0.000 0.760 21 E CB 1.954 31.922 29.700 0.446 0.000 1.206 21 E HN 0.715 nan 8.360 nan 0.000 0.419 22 Q N 4.484 124.388 119.800 0.173 0.000 2.337 22 Q HA 0.241 4.581 4.340 -0.000 0.000 0.264 22 Q C 0.095 176.146 176.000 0.085 0.000 1.007 22 Q CA -0.620 55.256 55.803 0.121 0.000 0.727 22 Q CB 0.953 29.756 28.738 0.107 0.000 1.256 22 Q HN 0.435 nan 8.270 nan 0.000 0.467 23 K N 1.273 121.713 120.400 0.068 0.000 2.057 23 K HA 0.022 4.342 4.320 -0.000 0.000 0.206 23 K C -0.054 176.570 176.600 0.039 0.000 1.050 23 K CA 1.108 57.423 56.287 0.047 0.000 0.935 23 K CB 0.432 32.952 32.500 0.032 0.000 0.715 23 K HN 0.547 nan 8.250 nan 0.000 0.439 24 E N 0.035 120.258 120.200 0.039 0.000 2.212 24 E HA 0.112 4.462 4.350 -0.000 0.000 0.268 24 E C 0.695 177.317 176.600 0.036 0.000 0.902 24 E CA -0.177 56.242 56.400 0.032 0.000 0.779 24 E CB 1.866 31.581 29.700 0.026 0.000 1.172 24 E HN 0.008 nan 8.360 nan 0.000 0.409 25 S N 1.799 117.518 115.700 0.031 0.000 2.419 25 S HA -0.183 4.287 4.470 -0.000 0.000 0.233 25 S C 0.960 175.580 174.600 0.033 0.000 1.016 25 S CA 1.240 59.459 58.200 0.031 0.000 0.974 25 S CB -0.207 63.007 63.200 0.023 0.000 0.786 25 S HN 0.543 nan 8.310 nan 0.000 0.492 26 N N 1.495 120.213 118.700 0.030 0.000 2.238 26 N HA 0.272 5.011 4.740 -0.000 0.000 0.222 26 N C 0.364 175.893 175.510 0.031 0.000 1.133 26 N CA 0.179 53.247 53.050 0.030 0.000 0.854 26 N CB -0.029 38.472 38.487 0.023 0.000 1.041 26 N HN 0.424 nan 8.380 nan 0.000 0.510 27 G N 0.729 109.551 108.800 0.037 0.000 2.601 27 G HA2 0.572 4.532 3.960 -0.000 0.000 0.317 27 G HA3 0.572 4.532 3.960 -0.000 0.000 0.317 27 G C -2.822 172.108 174.900 0.050 0.000 1.246 27 G CA -1.427 43.696 45.100 0.038 0.000 1.012 27 G HN 0.052 nan 8.290 nan 0.000 0.494 28 P HA 0.296 nan 4.420 nan 0.000 0.274 28 P C -0.538 176.817 177.300 0.092 0.000 1.237 28 P CA -0.331 62.809 63.100 0.067 0.000 0.793 28 P CB 1.419 33.152 31.700 0.055 0.000 0.977 29 V N 2.281 122.269 119.914 0.123 0.000 2.394 29 V HA 0.254 4.373 4.120 -0.000 0.000 0.282 29 V C 0.756 176.966 176.094 0.193 0.000 1.031 29 V CA -0.579 61.828 62.300 0.178 0.000 0.881 29 V CB 0.949 32.908 31.823 0.227 0.000 0.982 29 V HN 0.496 nan 8.190 nan 0.000 0.451 30 K N 3.923 124.456 120.400 0.221 0.000 2.276 30 K HA 0.532 4.852 4.320 -0.000 0.000 0.285 30 K C -1.200 175.632 176.600 0.387 0.000 1.062 30 K CA -0.314 56.115 56.287 0.238 0.000 0.918 30 K CB 1.215 33.792 32.500 0.129 0.000 1.055 30 K HN 0.526 nan 8.250 nan 0.000 0.477 31 V N 6.125 126.206 119.914 0.279 0.000 2.409 31 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 31 V C -0.889 175.350 176.094 0.242 0.000 1.020 31 V CA -0.637 61.710 62.300 0.079 0.000 0.848 31 V CB 0.403 32.211 31.823 -0.025 0.000 0.990 31 V HN 0.937 nan 8.190 nan 0.000 0.430 32 W N 3.573 124.765 121.300 -0.179 0.000 3.137 32 W HA 0.922 5.582 4.660 -0.000 0.000 0.324 32 W C -0.159 176.293 176.519 -0.111 0.000 1.253 32 W CA -0.053 57.225 57.345 -0.111 0.000 1.183 32 W CB 1.286 30.704 29.460 -0.070 0.000 1.424 32 W HN 0.992 nan 8.180 nan 0.000 0.566 33 G N 0.797 109.572 108.800 -0.041 0.000 2.368 33 G HA2 0.516 4.475 3.960 -0.000 0.000 0.269 33 G HA3 0.516 4.475 3.960 -0.000 0.000 0.269 33 G C -1.204 173.666 174.900 -0.049 0.000 1.291 33 G CA -0.258 44.763 45.100 -0.132 0.000 0.903 33 G HN 1.662 nan 8.290 nan 0.000 0.483 34 S N -0.992 114.667 115.700 -0.068 0.000 2.540 34 S HA 0.805 5.275 4.470 -0.000 0.000 0.275 34 S C -0.996 173.564 174.600 -0.066 0.000 1.123 34 S CA -0.743 57.423 58.200 -0.057 0.000 0.907 34 S CB 1.773 64.956 63.200 -0.028 0.000 1.081 34 S HN 0.970 nan 8.310 nan 0.000 0.476 35 I N 2.581 123.105 120.570 -0.077 0.000 2.509 35 I HA 0.545 4.715 4.170 -0.000 0.000 0.293 35 I C -0.179 175.898 176.117 -0.067 0.000 1.020 35 I CA -0.820 60.437 61.300 -0.072 0.000 1.088 35 I CB 2.272 40.215 38.000 -0.095 0.000 1.267 35 I HN 0.873 nan 8.210 nan 0.000 0.430 36 K N 2.654 123.020 120.400 -0.056 0.000 2.346 36 K HA 0.825 5.144 4.320 -0.000 0.000 0.238 36 K C 0.565 177.132 176.600 -0.056 0.000 1.039 36 K CA -0.457 55.801 56.287 -0.049 0.000 0.861 36 K CB 1.791 34.271 32.500 -0.033 0.000 1.278 36 K HN 0.738 nan 8.250 nan 0.000 0.460 37 G N 0.027 108.799 108.800 -0.046 0.000 2.143 37 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.249 37 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.249 37 G C -0.268 174.594 174.900 -0.063 0.000 0.981 37 G CA 0.332 45.405 45.100 -0.044 0.000 0.665 37 G HN 0.346 nan 8.290 nan 0.000 0.528 38 L N 1.345 122.515 121.223 -0.088 0.000 2.379 38 L HA 0.590 4.929 4.340 -0.000 0.000 0.269 38 L C 1.568 178.435 176.870 -0.005 0.000 1.084 38 L CA -0.282 54.471 54.840 -0.146 0.000 0.802 38 L CB 1.117 43.001 42.059 -0.292 0.000 1.175 38 L HN 0.351 nan 8.230 nan 0.000 0.448 39 T N -1.637 112.972 114.554 0.090 0.000 2.900 39 T HA 0.086 4.436 4.350 -0.000 0.000 0.307 39 T C 0.038 174.881 174.700 0.238 0.000 1.065 39 T CA -0.732 61.466 62.100 0.164 0.000 1.105 39 T CB 0.841 69.813 68.868 0.173 0.000 0.979 39 T HN 0.636 nan 8.240 nan 0.000 0.544 40 E N 0.879 121.149 120.200 0.118 0.000 2.415 40 E HA 0.426 4.776 4.350 -0.000 0.000 0.263 40 E C 0.781 177.412 176.600 0.051 0.000 0.995 40 E CA 0.735 57.184 56.400 0.082 0.000 0.915 40 E CB -0.460 29.263 29.700 0.039 0.000 0.951 40 E HN 1.111 nan 8.360 nan 0.000 0.449 41 G N 2.712 111.532 108.800 0.034 0.000 2.306 41 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.262 41 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.262 41 G C -1.007 173.838 174.900 -0.091 0.000 1.263 41 G CA -0.611 44.461 45.100 -0.046 0.000 1.088 41 G HN 0.544 nan 8.290 nan 0.000 0.489 42 L N 1.448 122.567 121.223 -0.174 0.000 2.371 42 L HA 0.560 4.900 4.340 -0.000 0.000 0.272 42 L C 0.065 176.720 176.870 -0.359 0.000 1.124 42 L CA -0.609 54.141 54.840 -0.151 0.000 0.816 42 L CB 1.012 43.020 42.059 -0.086 0.000 1.129 42 L HN 0.541 nan 8.230 nan 0.000 0.448 43 H N 1.816 120.902 119.070 0.027 0.000 2.840 43 H HA 0.193 4.749 4.556 -0.000 0.000 0.340 43 H C 0.063 175.460 175.328 0.115 0.000 1.004 43 H CA -0.689 55.407 56.048 0.079 0.000 1.288 43 H CB 1.905 31.710 29.762 0.071 0.000 1.607 43 H HN 0.774 nan 8.280 nan 0.000 0.522 44 G N 1.873 110.825 108.800 0.254 0.000 2.349 44 G HA2 0.042 4.002 3.960 -0.000 0.000 0.232 44 G HA3 0.042 4.002 3.960 -0.000 0.000 0.232 44 G C -0.817 174.288 174.900 0.343 0.000 1.240 44 G CA 0.287 45.514 45.100 0.212 0.000 0.870 44 G HN 0.382 nan 8.290 nan 0.000 0.528 45 F N 2.405 122.237 119.950 -0.196 0.000 2.659 45 F HA 0.483 5.010 4.527 -0.000 0.000 0.342 45 F C -0.508 175.099 175.800 -0.321 0.000 1.168 45 F CA -1.099 56.842 58.000 -0.099 0.000 1.003 45 F CB 1.316 40.275 39.000 -0.068 0.000 1.267 45 F HN 0.580 nan 8.300 nan 0.000 0.463 46 H N 2.841 121.881 119.070 -0.050 0.000 2.865 46 H HA 0.568 5.123 4.556 -0.001 0.000 0.362 46 H C -1.131 174.187 175.328 -0.018 0.000 1.114 46 H CA -0.981 54.996 56.048 -0.119 0.000 1.208 46 H CB 2.302 31.940 29.762 -0.206 0.000 1.727 46 H HN 0.233 nan 8.280 nan 0.000 0.534 47 V N 4.272 124.218 119.914 0.052 0.000 2.455 47 V HA 0.084 4.204 4.120 -0.000 0.000 0.273 47 V C 0.338 176.495 176.094 0.105 0.000 1.045 47 V CA -0.119 62.229 62.300 0.081 0.000 0.976 47 V CB -0.047 31.795 31.823 0.032 0.000 0.993 47 V HN 0.751 nan 8.190 nan 0.000 0.475 48 H N 2.876 121.964 119.070 0.030 0.000 2.544 48 H HA 0.258 4.814 4.556 -0.001 0.000 0.342 48 H C 0.800 176.073 175.328 -0.091 0.000 1.185 48 H CA -0.544 55.533 56.048 0.049 0.000 1.264 48 H CB 2.299 32.115 29.762 0.091 0.000 1.607 48 H HN 0.706 nan 8.280 nan 0.000 0.550 49 E N 1.469 121.629 120.200 -0.066 0.000 2.107 49 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 49 E C -0.474 175.765 176.600 -0.602 0.000 0.982 49 E CA 0.840 56.984 56.400 -0.426 0.000 0.809 49 E CB 0.311 29.600 29.700 -0.685 0.000 0.756 49 E HN 0.244 nan 8.360 nan 0.000 0.459 50 F N -0.700 119.265 119.950 0.025 0.000 2.450 50 F HA 0.421 4.947 4.527 -0.001 0.000 0.332 50 F C 1.032 176.815 175.800 -0.029 0.000 1.093 50 F CA -0.793 57.200 58.000 -0.011 0.000 1.003 50 F CB 1.749 40.757 39.000 0.014 0.000 1.151 50 F HN -0.152 nan 8.300 nan 0.000 0.474 51 G N 0.927 109.806 108.800 0.132 0.000 3.530 51 G HA2 0.033 3.992 3.960 -0.000 0.000 0.269 51 G HA3 0.033 3.992 3.960 -0.000 0.000 0.269 51 G C -0.617 174.316 174.900 0.056 0.000 1.314 51 G CA -0.114 45.015 45.100 0.048 0.000 1.441 51 G HN 0.492 nan 8.290 nan 0.000 0.595 52 D N 0.052 120.505 120.400 0.089 0.000 2.392 52 D HA 0.147 4.787 4.640 -0.000 0.000 0.228 52 D C 0.405 176.718 176.300 0.022 0.000 1.074 52 D CA -0.492 53.533 54.000 0.042 0.000 0.838 52 D CB 0.799 41.612 40.800 0.022 0.000 1.067 52 D HN 0.140 nan 8.370 nan 0.000 0.511 53 N N 1.334 120.036 118.700 0.002 0.000 2.230 53 N HA -0.035 4.704 4.740 -0.000 0.000 0.202 53 N C 1.504 177.007 175.510 -0.012 0.000 1.119 53 N CA 0.190 53.236 53.050 -0.008 0.000 0.851 53 N CB 0.537 39.018 38.487 -0.011 0.000 0.990 53 N HN 0.401 nan 8.380 nan 0.000 0.497 54 T N -2.688 111.858 114.554 -0.014 0.000 2.803 54 T HA -0.099 4.250 4.350 -0.000 0.000 0.269 54 T C 1.300 175.990 174.700 -0.017 0.000 1.052 54 T CA 1.078 63.168 62.100 -0.017 0.000 1.136 54 T CB -0.109 68.745 68.868 -0.023 0.000 0.864 54 T HN 0.104 nan 8.240 nan 0.000 0.467 55 A N 0.651 123.462 122.820 -0.016 0.000 2.713 55 A HA 0.732 5.052 4.320 -0.000 0.000 0.296 55 A C 1.287 178.861 177.584 -0.016 0.000 1.255 55 A CA 0.117 52.145 52.037 -0.014 0.000 0.955 55 A CB -0.896 18.096 19.000 -0.013 0.000 1.149 55 A HN 1.171 nan 8.150 nan 0.000 0.538 56 G N -0.132 108.657 108.800 -0.019 0.000 2.539 56 G HA2 0.039 3.999 3.960 -0.000 0.000 0.256 56 G HA3 0.039 3.999 3.960 -0.000 0.000 0.256 56 G C 1.236 176.115 174.900 -0.035 0.000 1.233 56 G CA 0.261 45.345 45.100 -0.026 0.000 0.936 56 G HN 1.533 nan 8.290 nan 0.000 0.571 57 A N -1.467 121.319 122.820 -0.056 0.000 2.119 57 A HA 0.264 4.583 4.320 -0.000 0.000 0.217 57 A C 2.483 180.022 177.584 -0.076 0.000 1.153 57 A CA 2.710 54.690 52.037 -0.095 0.000 0.692 57 A CB -0.768 18.144 19.000 -0.147 0.000 0.799 57 A HN 1.356 nan 8.150 nan 0.000 0.458 58 T N 0.869 115.402 114.554 -0.036 0.000 2.746 58 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 58 T C 2.159 176.875 174.700 0.026 0.000 1.039 58 T CA 1.859 63.957 62.100 -0.003 0.000 1.142 58 T CB -0.389 68.479 68.868 0.001 0.000 0.866 58 T HN 0.756 nan 8.240 nan 0.000 0.444 59 S N 1.660 117.371 115.700 0.019 0.000 2.522 59 S HA 0.254 4.724 4.470 -0.000 0.000 0.227 59 S C 2.305 176.968 174.600 0.105 0.000 0.986 59 S CA 0.483 58.703 58.200 0.033 0.000 0.929 59 S CB -0.418 62.781 63.200 -0.001 0.000 0.769 59 S HN 0.494 nan 8.310 nan 0.000 0.529 60 A N 1.816 124.696 122.820 0.101 0.000 2.076 60 A HA 0.401 4.721 4.320 -0.000 0.000 0.220 60 A C 1.687 179.473 177.584 0.336 0.000 1.160 60 A CA 1.063 53.199 52.037 0.166 0.000 0.653 60 A CB -1.444 17.559 19.000 0.006 0.000 0.801 60 A HN 1.473 nan 8.150 nan 0.000 0.455 61 G N -1.243 107.758 108.800 0.336 0.000 2.593 61 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.237 61 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.237 61 G C -2.546 172.582 174.900 0.380 0.000 1.312 61 G CA -0.162 45.185 45.100 0.412 0.000 0.896 61 G HN 0.578 nan 8.290 nan 0.000 0.574 62 P HA 0.286 nan 4.420 nan 0.000 0.279 62 P C -0.000 177.320 177.300 0.033 0.000 1.276 62 P CA -0.456 62.725 63.100 0.136 0.000 0.801 62 P CB 0.288 32.010 31.700 0.037 0.000 1.127 63 H N -0.765 118.100 119.070 -0.341 0.000 3.092 63 H HA -0.080 4.476 4.556 -0.001 0.000 0.332 63 H C 0.069 175.298 175.328 -0.165 0.000 1.029 63 H CA -0.406 55.363 56.048 -0.465 0.000 1.376 63 H CB -0.032 29.482 29.762 -0.413 0.000 1.329 63 H HN 0.299 nan 8.280 nan 0.000 0.598 64 F N 3.349 123.202 119.950 -0.161 0.000 2.504 64 F HA 0.052 4.579 4.527 -0.000 0.000 0.369 64 F C 0.058 175.798 175.800 -0.099 0.000 1.082 64 F CA -0.571 57.346 58.000 -0.138 0.000 1.216 64 F CB 0.086 39.012 39.000 -0.123 0.000 1.108 64 F HN 0.494 nan 8.300 nan 0.000 0.554 65 N N 7.116 125.510 118.700 -0.509 0.000 2.824 65 N HA 0.308 5.047 4.740 -0.000 0.000 0.224 65 N C -2.768 172.444 175.510 -0.497 0.000 1.418 65 N CA -1.153 51.605 53.050 -0.487 0.000 0.743 65 N CB 0.721 39.080 38.487 -0.215 0.000 1.395 65 N HN 0.278 nan 8.380 nan 0.000 0.548 66 P HA 0.425 nan 4.420 nan 0.000 0.302 66 P C -0.026 177.056 177.300 -0.364 0.000 1.301 66 P CA -0.322 62.469 63.100 -0.516 0.000 0.745 66 P CB 0.717 31.962 31.700 -0.757 0.000 1.331 81 V N 0.990 120.897 119.914 -0.012 0.000 2.332 81 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 81 V C 2.544 178.666 176.094 0.047 0.000 1.055 81 V CA 2.375 64.644 62.300 -0.051 0.000 1.038 81 V CB -0.806 30.852 31.823 -0.276 0.000 0.651 81 V HN 0.515 nan 8.190 nan 0.000 0.450 82 G N -0.853 107.980 108.800 0.055 0.000 2.598 82 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 82 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 82 G C 0.617 175.542 174.900 0.042 0.000 1.131 82 G CA 0.215 45.368 45.100 0.087 0.000 0.785 82 G HN 0.489 nan 8.290 nan 0.000 0.539 83 D N 0.800 121.237 120.400 0.061 0.000 2.346 83 D HA 0.089 4.728 4.640 -0.000 0.000 0.267 83 D C 0.891 177.187 176.300 -0.007 0.000 1.320 83 D CA -0.031 54.002 54.000 0.055 0.000 0.951 83 D CB 0.256 41.112 40.800 0.093 0.000 1.079 83 D HN 0.106 nan 8.370 nan 0.000 0.509 84 L N 3.495 124.654 121.223 -0.108 0.000 2.848 84 L HA 0.289 4.629 4.340 -0.000 0.000 0.240 84 L C 1.625 178.531 176.870 0.060 0.000 1.232 84 L CA -0.194 54.651 54.840 0.008 0.000 1.031 84 L CB -0.299 41.760 42.059 0.001 0.000 1.338 84 L HN 0.640 nan 8.230 nan 0.000 0.509 85 G N 0.941 109.718 108.800 -0.038 0.000 2.531 85 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.274 85 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.274 85 G C -0.131 174.762 174.900 -0.012 0.000 1.159 85 G CA -0.209 44.887 45.100 -0.007 0.000 0.969 85 G HN 0.357 nan 8.290 nan 0.000 0.554 86 N N -0.448 118.273 118.700 0.034 0.000 2.469 86 N HA 0.663 5.402 4.740 -0.000 0.000 0.286 86 N C -0.238 175.254 175.510 -0.030 0.000 1.275 86 N CA 0.205 53.278 53.050 0.038 0.000 0.790 86 N CB 2.300 40.797 38.487 0.018 0.000 1.446 86 N HN 1.274 nan 8.380 nan 0.000 0.501 87 V N -2.187 117.673 119.914 -0.091 0.000 2.919 87 V HA 0.731 4.851 4.120 -0.000 0.000 0.316 87 V C -0.234 175.831 176.094 -0.048 0.000 1.077 87 V CA -0.513 61.666 62.300 -0.201 0.000 0.977 87 V CB 1.611 33.141 31.823 -0.489 0.000 1.039 87 V HN 0.586 nan 8.190 nan 0.000 0.441 88 T N 2.858 117.381 114.554 -0.051 0.000 2.791 88 T HA 0.765 5.115 4.350 -0.000 0.000 0.288 88 T C 0.040 174.747 174.700 0.013 0.000 0.999 88 T CA 0.086 62.186 62.100 0.000 0.000 0.952 88 T CB 1.121 69.979 68.868 -0.016 0.000 0.938 88 T HN 1.319 nan 8.240 nan 0.000 0.444 89 A N 3.496 126.360 122.820 0.073 0.000 2.310 89 A HA 0.646 4.966 4.320 -0.000 0.000 0.299 89 A C 0.428 178.032 177.584 0.034 0.000 1.147 89 A CA -0.812 51.256 52.037 0.051 0.000 0.818 89 A CB 0.332 19.387 19.000 0.092 0.000 1.096 89 A HN 0.850 nan 8.150 nan 0.000 0.495 90 D N 1.086 121.495 120.400 0.015 0.000 2.469 90 D HA 0.112 4.752 4.640 -0.000 0.000 0.278 90 D C 1.157 177.466 176.300 0.015 0.000 1.231 90 D CA -0.009 53.997 54.000 0.010 0.000 1.075 90 D CB 0.194 40.995 40.800 0.002 0.000 1.121 90 D HN 0.534 nan 8.370 nan 0.000 0.571 91 K N -0.963 119.442 120.400 0.010 0.000 2.103 91 K HA -0.162 4.157 4.320 -0.000 0.000 0.207 91 K C 0.580 177.186 176.600 0.010 0.000 1.048 91 K CA 1.465 57.758 56.287 0.010 0.000 0.930 91 K CB -0.319 32.185 32.500 0.006 0.000 0.716 91 K HN 0.238 nan 8.250 nan 0.000 0.444 92 D N 0.179 120.582 120.400 0.006 0.000 2.328 92 D HA 0.062 4.702 4.640 -0.000 0.000 0.226 92 D C 0.819 177.119 176.300 0.001 0.000 1.066 92 D CA 0.919 54.921 54.000 0.003 0.000 0.861 92 D CB 0.717 41.517 40.800 -0.001 0.000 0.912 92 D HN 0.586 nan 8.370 nan 0.000 0.521 93 G N 0.453 109.256 108.800 0.005 0.000 2.141 93 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 93 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 93 G C 0.295 175.185 174.900 -0.015 0.000 0.982 93 G CA 0.097 45.198 45.100 0.001 0.000 0.662 93 G HN 0.272 nan 8.290 nan 0.000 0.527 94 V N 0.660 120.566 119.914 -0.013 0.000 2.427 94 V HA 0.777 4.897 4.120 -0.000 0.000 0.286 94 V C 0.562 176.640 176.094 -0.028 0.000 1.034 94 V CA -0.102 62.184 62.300 -0.025 0.000 0.893 94 V CB 1.646 33.457 31.823 -0.018 0.000 0.982 94 V HN 1.192 nan 8.190 nan 0.000 0.452 95 A N 3.609 126.399 122.820 -0.049 0.000 2.285 95 A HA 0.595 4.915 4.320 -0.000 0.000 0.310 95 A C -0.523 177.015 177.584 -0.076 0.000 1.266 95 A CA -0.652 51.346 52.037 -0.065 0.000 0.832 95 A CB 0.275 19.218 19.000 -0.096 0.000 1.163 95 A HN 0.752 nan 8.150 nan 0.000 0.499 96 D N 2.216 122.584 120.400 -0.053 0.000 2.295 96 D HA 0.337 4.977 4.640 -0.000 0.000 0.248 96 D C -0.180 176.087 176.300 -0.054 0.000 1.154 96 D CA 0.287 54.264 54.000 -0.038 0.000 0.857 96 D CB 1.774 42.569 40.800 -0.008 0.000 1.117 96 D HN 0.198 nan 8.370 nan 0.000 0.468 97 V N 1.900 121.776 119.914 -0.063 0.000 2.439 97 V HA 0.388 4.508 4.120 -0.000 0.000 0.282 97 V C 0.418 176.531 176.094 0.033 0.000 1.039 97 V CA -0.283 61.966 62.300 -0.085 0.000 0.913 97 V CB 1.624 33.337 31.823 -0.184 0.000 0.983 97 V HN 0.501 nan 8.190 nan 0.000 0.460 98 S N 5.784 121.503 115.700 0.031 0.000 2.673 98 S HA 0.677 5.146 4.470 -0.000 0.000 0.256 98 S C -1.049 173.588 174.600 0.062 0.000 1.141 98 S CA -0.394 57.852 58.200 0.076 0.000 1.109 98 S CB 0.165 63.389 63.200 0.040 0.000 1.101 98 S HN 0.549 nan 8.310 nan 0.000 0.471 99 I N 2.895 123.525 120.570 0.100 0.000 2.785 99 I HA 0.555 4.725 4.170 -0.000 0.000 0.302 99 I C -0.399 175.782 176.117 0.107 0.000 1.069 99 I CA -0.682 60.678 61.300 0.101 0.000 1.045 99 I CB 2.352 40.439 38.000 0.145 0.000 1.236 99 I HN 0.547 nan 8.210 nan 0.000 0.429 100 E N 3.492 123.744 120.200 0.088 0.000 2.246 100 E HA 0.435 4.785 4.350 -0.000 0.000 0.266 100 E C -1.927 174.726 176.600 0.087 0.000 0.880 100 E CA -0.541 55.911 56.400 0.087 0.000 0.762 100 E CB 2.170 31.903 29.700 0.055 0.000 1.180 100 E HN 0.576 nan 8.360 nan 0.000 0.416 101 D N 1.642 122.104 120.400 0.103 0.000 2.738 101 D HA 0.342 4.982 4.640 -0.000 0.000 0.237 101 D C -0.563 175.787 176.300 0.083 0.000 1.123 101 D CA -0.461 53.595 54.000 0.093 0.000 0.856 101 D CB 2.099 42.968 40.800 0.114 0.000 1.552 101 D HN 0.227 nan 8.370 nan 0.000 0.480 102 S N 1.007 116.745 115.700 0.062 0.000 2.559 102 S HA 0.109 4.579 4.470 -0.000 0.000 0.226 102 S C 1.236 175.863 174.600 0.044 0.000 1.000 102 S CA -0.226 58.005 58.200 0.050 0.000 0.948 102 S CB 0.563 63.784 63.200 0.034 0.000 0.870 102 S HN 0.394 nan 8.310 nan 0.000 0.497 103 V N 2.179 122.121 119.914 0.047 0.000 2.575 103 V HA 0.224 4.343 4.120 -0.000 0.000 0.242 103 V C 1.041 177.171 176.094 0.060 0.000 1.045 103 V CA 0.479 62.800 62.300 0.036 0.000 1.065 103 V CB -0.378 31.457 31.823 0.021 0.000 0.717 103 V HN 0.534 nan 8.190 nan 0.000 0.467 104 I N -1.141 119.481 120.570 0.086 0.000 2.882 104 I HA 0.506 4.676 4.170 -0.000 0.000 0.286 104 I C 0.080 176.258 176.117 0.101 0.000 1.139 104 I CA 0.490 61.857 61.300 0.111 0.000 1.379 104 I CB 0.926 39.001 38.000 0.123 0.000 1.410 104 I HN 0.082 nan 8.210 nan 0.000 0.594 105 S N 3.163 118.921 115.700 0.096 0.000 2.564 105 S HA 0.528 4.997 4.470 -0.000 0.000 0.274 105 S C 0.209 174.826 174.600 0.030 0.000 1.124 105 S CA -0.891 57.352 58.200 0.072 0.000 0.869 105 S CB 1.692 64.938 63.200 0.076 0.000 1.105 105 S HN 0.721 nan 8.310 nan 0.000 0.472 106 L N 2.457 123.692 121.223 0.020 0.000 2.591 106 L HA 0.238 4.577 4.340 -0.000 0.000 0.228 106 L C 0.724 177.585 176.870 -0.015 0.000 1.133 106 L CA 0.130 54.957 54.840 -0.022 0.000 0.880 106 L CB -0.286 41.774 42.059 0.001 0.000 1.033 106 L HN 0.676 nan 8.230 nan 0.000 0.450 107 S N -1.480 114.224 115.700 0.007 0.000 2.697 107 S HA 0.870 5.340 4.470 -0.000 0.000 0.289 107 S C -0.053 174.551 174.600 0.008 0.000 1.149 107 S CA -0.183 58.017 58.200 0.002 0.000 0.850 107 S CB 2.426 65.630 63.200 0.007 0.000 1.151 107 S HN 0.261 nan 8.310 nan 0.000 0.491 108 G N 0.720 109.514 108.800 -0.010 0.000 2.710 108 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.668 108 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.668 108 G C -0.383 174.477 174.900 -0.066 0.000 1.320 108 G CA 0.086 45.168 45.100 -0.030 0.000 0.860 108 G HN 0.688 nan 8.290 nan 0.000 0.538 109 D N -0.247 120.055 120.400 -0.164 0.000 2.264 109 D HA 0.014 4.654 4.640 -0.000 0.000 0.208 109 D C 1.615 177.760 176.300 -0.257 0.000 0.966 109 D CA 1.503 55.345 54.000 -0.263 0.000 0.864 109 D CB -0.100 40.450 40.800 -0.416 0.000 0.933 109 D HN 0.639 nan 8.370 nan 0.000 0.499 110 H N -0.782 118.346 119.070 0.096 0.000 2.486 110 H HA 0.509 5.065 4.556 0.000 0.000 0.284 110 H C 0.400 175.841 175.328 0.188 0.000 1.103 110 H CA -0.458 55.715 56.048 0.207 0.000 1.089 110 H CB 0.505 30.370 29.762 0.172 0.000 1.603 110 H HN -0.033 nan 8.280 nan 0.000 0.557 111 A N 1.548 124.440 122.820 0.120 0.000 2.555 111 A HA -0.005 4.314 4.320 -0.000 0.000 0.233 111 A C 1.460 178.995 177.584 -0.082 0.000 1.060 111 A CA 0.075 52.126 52.037 0.023 0.000 0.759 111 A CB -0.228 18.754 19.000 -0.030 0.000 0.995 111 A HN 0.719 nan 8.150 nan 0.000 0.506 112 I N 0.288 120.774 120.570 -0.141 0.000 3.684 112 I HA 0.168 4.338 4.170 -0.000 0.000 0.304 112 I C -0.134 175.793 176.117 -0.316 0.000 1.278 112 I CA -0.345 60.778 61.300 -0.297 0.000 1.272 112 I CB -0.285 37.550 38.000 -0.275 0.000 1.029 112 I HN 0.292 nan 8.210 nan 0.000 0.458 113 I N 3.599 124.027 120.570 -0.235 0.000 2.683 113 I HA 0.109 4.279 4.170 -0.000 0.000 0.286 113 I C 1.564 177.580 176.117 -0.169 0.000 1.175 113 I CA 1.206 62.389 61.300 -0.195 0.000 1.429 113 I CB -0.249 37.673 38.000 -0.129 0.000 1.371 113 I HN 0.584 nan 8.210 nan 0.000 0.569 114 G N 6.094 114.808 108.800 -0.144 0.000 2.179 114 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 114 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 114 G C 0.572 175.400 174.900 -0.121 0.000 0.977 114 G CA -0.093 44.943 45.100 -0.106 0.000 0.641 114 G HN 0.609 nan 8.290 nan 0.000 0.533 115 R N -0.665 119.722 120.500 -0.189 0.000 2.843 115 R HA 0.723 5.063 4.340 -0.000 0.000 0.232 115 R C -0.596 175.626 176.300 -0.130 0.000 1.305 115 R CA -0.375 55.603 56.100 -0.204 0.000 1.096 115 R CB 0.691 30.752 30.300 -0.399 0.000 1.455 115 R HN 0.115 nan 8.270 nan 0.000 0.520 116 T N 1.601 116.109 114.554 -0.077 0.000 2.807 116 T HA 0.302 4.652 4.350 -0.000 0.000 0.279 116 T C -0.957 173.747 174.700 0.008 0.000 0.993 116 T CA -0.621 61.465 62.100 -0.024 0.000 0.970 116 T CB 1.235 70.104 68.868 0.002 0.000 0.950 116 T HN 0.183 nan 8.240 nan 0.000 0.441 117 L N 5.275 126.500 121.223 0.002 0.000 2.276 117 L HA 0.661 5.001 4.340 -0.000 0.000 0.286 117 L C -0.911 175.969 176.870 0.018 0.000 1.061 117 L CA -0.121 54.727 54.840 0.014 0.000 0.807 117 L CB 0.609 42.699 42.059 0.052 0.000 1.177 117 L HN 0.424 nan 8.230 nan 0.000 0.429 118 V N 5.654 125.601 119.914 0.054 0.000 2.555 118 V HA 0.513 4.632 4.120 -0.000 0.000 0.302 118 V C -0.535 175.664 176.094 0.175 0.000 1.038 118 V CA -0.797 61.501 62.300 -0.004 0.000 0.887 118 V CB 1.931 33.591 31.823 -0.272 0.000 0.991 118 V HN 0.557 nan 8.190 nan 0.000 0.434 119 V N 4.723 124.719 119.914 0.136 0.000 2.459 119 V HA 0.560 4.679 4.120 -0.000 0.000 0.295 119 V C -0.328 175.837 176.094 0.118 0.000 1.029 119 V CA -0.173 62.292 62.300 0.275 0.000 0.874 119 V CB 1.207 33.162 31.823 0.221 0.000 0.985 119 V HN 0.923 nan 8.190 nan 0.000 0.438 120 H N 3.529 122.746 119.070 0.245 0.000 2.544 120 H HA 0.314 4.870 4.556 -0.000 0.000 0.342 120 H C 0.533 176.025 175.328 0.273 0.000 1.185 120 H CA -0.122 56.066 56.048 0.233 0.000 1.264 120 H CB 2.131 32.064 29.762 0.284 0.000 1.607 120 H HN 0.807 nan 8.280 nan 0.000 0.550 121 E N 1.126 121.528 120.200 0.337 0.000 2.051 121 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 121 E C -0.227 176.561 176.600 0.313 0.000 0.991 121 E CA 1.219 57.801 56.400 0.303 0.000 0.799 121 E CB 0.372 30.182 29.700 0.182 0.000 0.748 121 E HN 0.412 nan 8.360 nan 0.000 0.449 122 K N -0.531 120.000 120.400 0.218 0.000 2.245 122 K HA 0.540 4.860 4.320 -0.000 0.000 0.234 122 K C -0.755 175.885 176.600 0.068 0.000 1.021 122 K CA -0.622 55.713 56.287 0.079 0.000 0.898 122 K CB 1.583 34.126 32.500 0.072 0.000 1.163 122 K HN 0.016 nan 8.250 nan 0.000 0.459 123 A N 1.615 124.429 122.820 -0.010 0.000 2.407 123 A HA 0.113 4.433 4.320 -0.000 0.000 0.248 123 A C -0.290 177.326 177.584 0.053 0.000 1.082 123 A CA -0.361 51.684 52.037 0.012 0.000 0.785 123 A CB -0.082 18.903 19.000 -0.025 0.000 1.020 123 A HN 0.781 nan 8.150 nan 0.000 0.489 143 R N 0.798 121.277 120.500 -0.035 0.000 2.337 143 R HA 0.533 4.873 4.340 -0.000 0.000 0.319 143 R C 0.444 176.679 176.300 -0.108 0.000 0.954 143 R CA -0.567 55.415 56.100 -0.196 0.000 0.840 143 R CB 0.996 31.128 30.300 -0.279 0.000 1.164 143 R HN 0.569 nan 8.270 nan 0.000 0.472 144 L N 1.201 122.375 121.223 -0.082 0.000 2.095 144 L HA 0.185 4.525 4.340 -0.000 0.000 0.204 144 L C 0.899 177.734 176.870 -0.059 0.000 1.080 144 L CA 0.871 55.681 54.840 -0.049 0.000 0.759 144 L CB -0.007 42.023 42.059 -0.047 0.000 0.914 144 L HN 0.589 nan 8.230 nan 0.000 0.439 145 A N -0.904 121.875 122.820 -0.069 0.000 2.572 145 A HA 0.837 5.157 4.320 -0.000 0.000 0.295 145 A C -1.409 176.140 177.584 -0.059 0.000 1.072 145 A CA -0.008 51.998 52.037 -0.052 0.000 0.691 145 A CB 1.577 20.558 19.000 -0.031 0.000 1.291 145 A HN 0.068 nan 8.150 nan 0.000 0.404 146 A N -0.295 122.496 122.820 -0.048 0.000 2.556 146 A HA 0.980 5.300 4.320 -0.000 0.000 0.294 146 A C -0.254 177.318 177.584 -0.020 0.000 1.091 146 A CA -0.189 51.818 52.037 -0.050 0.000 0.704 146 A CB 1.748 20.697 19.000 -0.086 0.000 1.300 146 A HN 2.453 nan 8.150 nan 0.000 0.406 147 G N -0.411 108.384 108.800 -0.009 0.000 2.766 147 G HA2 0.571 4.531 3.960 -0.000 0.000 0.297 147 G HA3 0.571 4.531 3.960 -0.000 0.000 0.297 147 G C -1.284 173.613 174.900 -0.005 0.000 1.431 147 G CA -0.416 44.685 45.100 0.001 0.000 1.042 147 G HN 1.037 nan 8.290 nan 0.000 0.542 148 V N 2.831 122.736 119.914 -0.014 0.000 2.555 148 V HA 0.207 4.327 4.120 -0.000 0.000 0.286 148 V C 0.704 176.773 176.094 -0.041 0.000 1.044 148 V CA -0.195 62.086 62.300 -0.030 0.000 1.026 148 V CB 1.063 32.870 31.823 -0.027 0.000 0.981 148 V HN 0.566 nan 8.190 nan 0.000 0.480 149 I N 4.903 125.420 120.570 -0.088 0.000 2.421 149 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 149 I C 0.986 177.028 176.117 -0.125 0.000 1.089 149 I CA 0.603 61.818 61.300 -0.143 0.000 1.354 149 I CB 0.418 38.222 38.000 -0.326 0.000 1.413 149 I HN 0.733 nan 8.210 nan 0.000 0.513 150 G N 6.473 115.228 108.800 -0.075 0.000 2.473 150 G HA2 0.662 4.621 3.960 -0.000 0.000 0.321 150 G HA3 0.662 4.621 3.960 -0.000 0.000 0.321 150 G C -0.473 174.401 174.900 -0.043 0.000 1.200 150 G CA -0.832 44.235 45.100 -0.054 0.000 0.963 150 G HN 0.465 nan 8.290 nan 0.000 0.483 151 I N 1.304 121.853 120.570 -0.035 0.000 2.668 151 I HA 0.282 4.452 4.170 -0.000 0.000 0.285 151 I C 0.968 177.084 176.117 -0.001 0.000 1.168 151 I CA 0.308 61.596 61.300 -0.019 0.000 1.424 151 I CB 0.929 38.919 38.000 -0.017 0.000 1.377 151 I HN 0.495 nan 8.210 nan 0.000 0.560 152 A N 6.465 129.293 122.820 0.014 0.000 2.330 152 A HA 0.498 4.817 4.320 -0.000 0.000 0.329 152 A C -0.313 177.290 177.584 0.031 0.000 1.135 152 A CA -0.567 51.483 52.037 0.023 0.000 0.817 152 A CB 1.308 20.327 19.000 0.032 0.000 1.269 152 A HN 0.723 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481