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 1lzd_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RYWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.623 176.600 0.038 0.000 0.988 1 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 1 K CB 0.000 32.423 32.500 -0.128 0.000 1.064 2 V N 5.049 124.964 119.914 0.002 0.000 2.364 2 V HA 0.414 4.527 4.120 -0.012 0.000 0.272 2 V C -0.193 175.925 176.094 0.041 0.000 1.036 2 V CA -0.484 61.876 62.300 0.099 0.000 0.880 2 V CB 0.241 32.120 31.823 0.093 0.000 0.991 2 V HN 0.545 nan 8.190 nan 0.000 0.460 3 F N 2.508 122.492 119.950 0.056 0.000 2.380 3 F HA 0.612 5.141 4.527 0.003 0.000 0.325 3 F C 1.229 176.978 175.800 -0.086 0.000 1.136 3 F CA 0.365 58.335 58.000 -0.051 0.000 1.171 3 F CB 0.906 39.810 39.000 -0.159 0.000 1.230 3 F HN 0.544 nan 8.300 nan 0.000 0.554 4 G N 1.173 110.003 108.800 0.051 0.000 2.451 4 G HA2 0.265 4.218 3.960 -0.012 0.000 0.303 4 G HA3 0.265 4.218 3.960 -0.012 0.000 0.303 4 G C 0.682 175.459 174.900 -0.204 0.000 1.166 4 G CA -0.604 44.488 45.100 -0.013 0.000 0.884 4 G HN 0.760 nan 8.290 nan 0.000 0.514 5 R N 0.118 120.500 120.500 -0.196 0.000 2.097 5 R HA -0.148 4.185 4.340 -0.012 0.000 0.236 5 R C 2.231 178.428 176.300 -0.172 0.000 1.135 5 R CA 2.311 58.238 56.100 -0.287 0.000 0.934 5 R CB -0.681 29.677 30.300 0.096 0.000 0.846 5 R HN 0.537 nan 8.270 nan 0.000 0.431 6 c N 0.525 119.096 118.600 -0.049 0.000 2.450 6 c HA 0.005 4.567 4.570 -0.012 0.000 0.279 6 c C 2.516 176.600 174.090 -0.011 0.000 1.335 6 c CA 0.585 56.906 56.329 -0.015 0.000 1.749 6 c CB -0.756 41.761 42.510 0.011 0.000 1.963 6 c HN 0.657 nan 8.230 nan 0.000 0.501 7 E N 0.792 120.997 120.200 0.009 0.000 2.077 7 E HA -0.234 4.109 4.350 -0.012 0.000 0.193 7 E C 2.051 178.732 176.600 0.136 0.000 0.989 7 E CA 1.086 57.542 56.400 0.094 0.000 0.800 7 E CB -0.149 29.636 29.700 0.141 0.000 0.746 7 E HN 0.529 nan 8.360 nan 0.000 0.452 8 L N 0.754 121.993 121.223 0.027 0.000 2.056 8 L HA -0.025 4.308 4.340 -0.012 0.000 0.207 8 L C 2.268 179.008 176.870 -0.217 0.000 1.078 8 L CA 2.072 56.736 54.840 -0.294 0.000 0.749 8 L CB -0.693 41.016 42.059 -0.583 0.000 0.901 8 L HN 0.155 nan 8.230 nan 0.000 0.433 9 A N -0.205 122.533 122.820 -0.138 0.000 1.892 9 A HA -0.190 4.123 4.320 -0.012 0.000 0.218 9 A C 2.441 180.003 177.584 -0.036 0.000 1.188 9 A CA 2.156 54.157 52.037 -0.060 0.000 0.631 9 A CB -1.267 17.730 19.000 -0.005 0.000 0.822 9 A HN 0.595 nan 8.150 nan 0.000 0.447 10 A N -0.631 122.178 122.820 -0.018 0.000 1.968 10 A HA 0.281 4.594 4.320 -0.012 0.000 0.217 10 A C 2.444 180.031 177.584 0.005 0.000 1.169 10 A CA 1.774 53.812 52.037 0.001 0.000 0.638 10 A CB -0.813 18.197 19.000 0.018 0.000 0.812 10 A HN 1.012 nan 8.150 nan 0.000 0.446 11 A N -0.572 122.250 122.820 0.003 0.000 1.897 11 A HA -0.033 4.279 4.320 -0.012 0.000 0.215 11 A C 2.236 179.848 177.584 0.046 0.000 1.181 11 A CA 1.594 53.660 52.037 0.047 0.000 0.620 11 A CB -0.484 18.521 19.000 0.009 0.000 0.821 11 A HN 0.500 nan 8.150 nan 0.000 0.443 12 M N -0.706 118.839 119.600 -0.092 0.000 2.067 12 M HA -0.166 4.306 4.480 -0.012 0.000 0.260 12 M C 2.341 178.586 176.300 -0.093 0.000 1.069 12 M CA 2.131 57.345 55.300 -0.144 0.000 1.117 12 M CB -0.315 32.173 32.600 -0.188 0.000 1.334 12 M HN 0.498 nan 8.290 nan 0.000 0.407 13 K N 0.531 120.899 120.400 -0.054 0.000 2.032 13 K HA -0.242 4.071 4.320 -0.012 0.000 0.209 13 K C 2.071 178.645 176.600 -0.043 0.000 1.048 13 K CA 1.759 58.025 56.287 -0.036 0.000 0.927 13 K CB -0.214 32.279 32.500 -0.010 0.000 0.712 13 K HN 0.156 nan 8.250 nan 0.000 0.441 14 R N -0.241 120.234 120.500 -0.042 0.000 2.127 14 R HA -0.163 4.169 4.340 -0.012 0.000 0.238 14 R C 1.057 177.240 176.300 -0.195 0.000 1.134 14 R CA 1.902 57.938 56.100 -0.105 0.000 0.975 14 R CB -0.195 30.034 30.300 -0.118 0.000 0.865 14 R HN 0.399 nan 8.270 nan 0.000 0.447 15 H N -1.557 117.441 119.070 -0.121 0.000 2.524 15 H HA 0.245 4.792 4.556 -0.014 0.000 0.280 15 H C 0.738 175.959 175.328 -0.177 0.000 1.018 15 H CA 0.691 56.649 56.048 -0.151 0.000 1.165 15 H CB 0.945 30.592 29.762 -0.191 0.000 1.411 15 H HN 0.528 nan 8.280 nan 0.000 0.569 16 G N 0.402 109.163 108.800 -0.066 0.000 2.136 16 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.242 16 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.242 16 G C 0.912 175.750 174.900 -0.104 0.000 0.989 16 G CA 0.422 45.489 45.100 -0.056 0.000 0.682 16 G HN 0.441 nan 8.290 nan 0.000 0.522 17 L N -0.201 120.887 121.223 -0.226 0.000 2.307 17 L HA 0.157 4.489 4.340 -0.012 0.000 0.211 17 L C 1.330 178.127 176.870 -0.121 0.000 1.099 17 L CA 0.364 54.953 54.840 -0.419 0.000 0.816 17 L CB -0.109 41.427 42.059 -0.872 0.000 0.952 17 L HN 0.258 nan 8.230 nan 0.000 0.455 18 D N 1.399 121.806 120.400 0.011 0.000 2.412 18 D HA -0.055 4.578 4.640 -0.012 0.000 0.257 18 D C 0.422 176.825 176.300 0.171 0.000 1.217 18 D CA 0.479 54.557 54.000 0.130 0.000 0.897 18 D CB -0.019 40.834 40.800 0.089 0.000 1.132 18 D HN 0.210 nan 8.370 nan 0.000 0.493 19 N N 1.505 120.356 118.700 0.251 0.000 2.741 19 N HA -0.326 4.407 4.740 -0.012 0.000 0.251 19 N C -0.748 174.904 175.510 0.237 0.000 1.112 19 N CA 0.270 53.447 53.050 0.210 0.000 0.750 19 N CB -1.764 36.788 38.487 0.108 0.000 1.119 19 N HN 0.471 nan 8.380 nan 0.000 0.561 20 Y N 2.084 122.514 120.300 0.218 0.000 2.569 20 Y HA 0.085 4.629 4.550 -0.011 0.000 0.332 20 Y C 1.025 177.117 175.900 0.320 0.000 1.120 20 Y CA 0.092 58.293 58.100 0.168 0.000 1.416 20 Y CB 0.409 38.870 38.460 0.003 0.000 1.210 20 Y HN 0.046 nan 8.280 nan 0.000 0.528 21 R N 4.081 124.435 120.500 -0.243 0.000 3.641 21 R HA -0.199 4.134 4.340 -0.012 0.000 0.286 21 R C 0.948 177.292 176.300 0.073 0.000 1.153 21 R CA 0.955 57.029 56.100 -0.044 0.000 0.775 21 R CB -2.166 28.240 30.300 0.177 0.000 1.215 21 R HN 1.459 nan 8.270 nan 0.000 0.474 22 G N -1.380 107.425 108.800 0.008 0.000 2.148 22 G HA2 -0.373 3.580 3.960 -0.012 0.000 0.254 22 G HA3 -0.373 3.580 3.960 -0.012 0.000 0.254 22 G C -0.253 174.535 174.900 -0.186 0.000 0.981 22 G CA 0.575 45.611 45.100 -0.107 0.000 0.670 22 G HN 0.397 nan 8.290 nan 0.000 0.528 23 Y N 2.077 122.460 120.300 0.139 0.000 2.385 23 Y HA 0.532 5.075 4.550 -0.012 0.000 0.341 23 Y C 1.174 177.212 175.900 0.230 0.000 0.965 23 Y CA -0.313 57.849 58.100 0.103 0.000 1.180 23 Y CB 1.222 39.622 38.460 -0.099 0.000 1.139 23 Y HN 0.380 nan 8.280 nan 0.000 0.502 24 S N 2.371 118.220 115.700 0.248 0.000 2.576 24 S HA -0.035 4.428 4.470 -0.012 0.000 0.272 24 S C 1.158 175.955 174.600 0.328 0.000 1.352 24 S CA -0.688 57.656 58.200 0.240 0.000 1.021 24 S CB 0.745 64.043 63.200 0.162 0.000 0.887 24 S HN 0.776 nan 8.310 nan 0.000 0.542 25 L N 3.069 124.473 121.223 0.302 0.000 2.081 25 L HA 0.064 4.397 4.340 -0.012 0.000 0.212 25 L C 2.462 179.492 176.870 0.267 0.000 1.080 25 L CA 2.421 57.449 54.840 0.313 0.000 0.754 25 L CB -1.464 40.703 42.059 0.181 0.000 0.893 25 L HN 1.023 nan 8.230 nan 0.000 0.433 26 G N -0.833 108.106 108.800 0.232 0.000 2.469 26 G HA2 -0.335 3.618 3.960 -0.012 0.000 0.219 26 G HA3 -0.335 3.618 3.960 -0.012 0.000 0.219 26 G C 1.489 176.513 174.900 0.208 0.000 1.150 26 G CA 0.935 46.192 45.100 0.262 0.000 0.763 26 G HN 0.490 nan 8.290 nan 0.000 0.561 27 N N 0.260 119.056 118.700 0.159 0.000 2.120 27 N HA -0.128 4.605 4.740 -0.012 0.000 0.188 27 N C 2.020 177.406 175.510 -0.208 0.000 1.024 27 N CA 1.368 54.459 53.050 0.067 0.000 0.852 27 N CB -0.313 38.177 38.487 0.006 0.000 1.003 27 N HN 0.598 nan 8.380 nan 0.000 0.424 28 W N 1.233 122.484 121.300 -0.081 0.000 2.381 28 W HA -0.057 4.595 4.660 -0.012 0.000 0.301 28 W C 2.394 178.780 176.519 -0.221 0.000 1.205 28 W CA 0.171 57.376 57.345 -0.233 0.000 1.285 28 W CB -0.735 28.593 29.460 -0.221 0.000 1.133 28 W HN -0.188 nan 8.180 nan 0.000 0.521 29 V N -0.509 119.437 119.914 0.054 0.000 2.358 29 V HA -0.314 3.799 4.120 -0.012 0.000 0.246 29 V C 2.163 178.082 176.094 -0.291 0.000 1.047 29 V CA 1.670 63.959 62.300 -0.019 0.000 1.035 29 V CB -1.225 30.640 31.823 0.071 0.000 0.658 29 V HN 0.430 nan 8.190 nan 0.000 0.452 30 c N 0.564 118.848 118.600 -0.526 0.000 2.429 30 c HA -0.121 4.441 4.570 -0.012 0.000 0.277 30 c C 3.090 176.867 174.090 -0.521 0.000 1.262 30 c CA 0.964 56.687 56.329 -1.010 0.000 1.733 30 c CB -1.187 40.977 42.510 -0.577 0.000 2.010 30 c HN 0.577 nan 8.230 nan 0.000 0.483 31 A N 0.359 123.035 122.820 -0.240 0.000 1.877 31 A HA 0.106 4.419 4.320 -0.012 0.000 0.216 31 A C 2.494 179.937 177.584 -0.235 0.000 1.186 31 A CA 2.286 54.218 52.037 -0.176 0.000 0.620 31 A CB -1.227 17.544 19.000 -0.382 0.000 0.822 31 A HN 0.850 nan 8.150 nan 0.000 0.443 32 A N -0.018 122.667 122.820 -0.226 0.000 1.902 32 A HA -0.153 4.160 4.320 -0.012 0.000 0.217 32 A C 2.060 179.440 177.584 -0.339 0.000 1.181 32 A CA 2.420 54.374 52.037 -0.138 0.000 0.623 32 A CB -0.458 18.564 19.000 0.037 0.000 0.818 32 A HN 0.503 nan 8.150 nan 0.000 0.443 33 K N -0.434 119.546 120.400 -0.700 0.000 2.001 33 K HA -0.157 4.156 4.320 -0.012 0.000 0.214 33 K C 1.349 177.392 176.600 -0.928 0.000 1.050 33 K CA 2.133 57.575 56.287 -1.408 0.000 0.934 33 K CB -0.718 30.681 32.500 -1.835 0.000 0.718 33 K HN 0.349 nan 8.250 nan 0.000 0.443 34 F N 1.234 120.956 119.950 -0.380 0.000 2.407 34 F HA 0.059 4.580 4.527 -0.010 0.000 0.299 34 F C 2.155 177.878 175.800 -0.130 0.000 1.097 34 F CA 0.731 58.606 58.000 -0.208 0.000 1.422 34 F CB -0.220 38.691 39.000 -0.150 0.000 1.067 34 F HN 0.124 nan 8.300 nan 0.000 0.539 35 E N -0.263 119.937 120.200 0.000 0.000 2.086 35 E HA -0.049 4.293 4.350 -0.012 0.000 0.190 35 E C 1.905 178.512 176.600 0.011 0.000 0.975 35 E CA 1.607 58.032 56.400 0.042 0.000 0.813 35 E CB -0.275 29.459 29.700 0.058 0.000 0.768 35 E HN 0.407 nan 8.360 nan 0.000 0.457 36 S N -0.859 114.809 115.700 -0.052 0.000 2.817 36 S HA 0.118 4.580 4.470 -0.012 0.000 0.262 36 S C 0.360 174.910 174.600 -0.083 0.000 1.051 36 S CA 0.170 58.350 58.200 -0.033 0.000 1.185 36 S CB 0.186 63.395 63.200 0.014 0.000 1.152 36 S HN 0.096 nan 8.310 nan 0.000 0.653 37 N N 1.245 119.801 118.700 -0.239 0.000 2.754 37 N HA -0.220 4.513 4.740 -0.012 0.000 0.248 37 N C -0.449 174.919 175.510 -0.235 0.000 1.093 37 N CA 0.869 53.696 53.050 -0.372 0.000 0.699 37 N CB -2.428 35.959 38.487 -0.166 0.000 1.016 37 N HN 0.579 nan 8.380 nan 0.000 0.552 38 F N -3.869 116.057 119.950 -0.040 0.000 3.034 38 F HA -0.271 4.248 4.527 -0.013 0.000 0.286 38 F C 0.744 176.606 175.800 0.103 0.000 0.804 38 F CA 0.745 58.756 58.000 0.019 0.000 1.161 38 F CB -2.137 36.901 39.000 0.062 0.000 1.317 38 F HN 0.447 nan 8.300 nan 0.000 0.453 39 N N 0.823 119.646 118.700 0.205 0.000 2.457 39 N HA 0.286 5.019 4.740 -0.012 0.000 0.250 39 N C 1.184 176.782 175.510 0.147 0.000 0.982 39 N CA 0.520 53.670 53.050 0.166 0.000 0.941 39 N CB 1.222 39.769 38.487 0.099 0.000 1.120 39 N HN 0.209 nan 8.380 nan 0.000 0.505 40 T N 0.856 115.518 114.554 0.180 0.000 2.881 40 T HA -0.155 4.187 4.350 -0.012 0.000 0.270 40 T C 0.948 175.718 174.700 0.117 0.000 1.068 40 T CA 1.265 63.455 62.100 0.149 0.000 1.131 40 T CB -0.099 68.879 68.868 0.184 0.000 0.871 40 T HN 0.588 nan 8.240 nan 0.000 0.479 41 Q N 0.921 120.782 119.800 0.101 0.000 2.365 41 Q HA 0.470 4.802 4.340 -0.012 0.000 0.203 41 Q C 0.781 176.823 176.000 0.070 0.000 0.929 41 Q CA -0.180 55.675 55.803 0.086 0.000 0.948 41 Q CB 0.107 28.886 28.738 0.068 0.000 1.043 41 Q HN 0.709 nan 8.270 nan 0.000 0.505 42 A N 1.798 124.657 122.820 0.064 0.000 2.462 42 A HA 0.312 4.625 4.320 -0.012 0.000 0.243 42 A C 0.418 178.001 177.584 -0.001 0.000 1.076 42 A CA 0.255 52.311 52.037 0.032 0.000 0.773 42 A CB 0.212 19.232 19.000 0.034 0.000 1.010 42 A HN 0.235 nan 8.150 nan 0.000 0.493 43 T N 0.242 114.762 114.554 -0.058 0.000 2.916 43 T HA 0.705 5.048 4.350 -0.012 0.000 0.305 43 T C -1.078 173.537 174.700 -0.142 0.000 1.119 43 T CA -1.080 60.911 62.100 -0.183 0.000 1.008 43 T CB 1.576 70.290 68.868 -0.258 0.000 1.129 43 T HN 0.589 nan 8.240 nan 0.000 0.480 44 N N 0.976 119.566 118.700 -0.183 0.000 2.406 44 N HA 0.364 5.097 4.740 -0.012 0.000 0.283 44 N C -1.359 174.080 175.510 -0.118 0.000 1.074 44 N CA -0.714 52.274 53.050 -0.105 0.000 0.916 44 N CB 3.105 41.563 38.487 -0.049 0.000 1.639 44 N HN 0.684 nan 8.380 nan 0.000 0.485 45 R N 1.248 121.699 120.500 -0.082 0.000 2.349 45 R HA 0.353 4.685 4.340 -0.012 0.000 0.299 45 R C -0.449 175.833 176.300 -0.031 0.000 1.027 45 R CA -0.193 55.871 56.100 -0.060 0.000 0.958 45 R CB 0.538 30.811 30.300 -0.044 0.000 1.047 45 R HN 0.545 nan 8.270 nan 0.000 0.468 46 N N -0.067 118.621 118.700 -0.019 0.000 2.476 46 N HA 0.138 4.871 4.740 -0.012 0.000 0.276 46 N C 0.661 176.167 175.510 -0.006 0.000 1.204 46 N CA -0.295 52.752 53.050 -0.005 0.000 0.974 46 N CB 1.365 39.855 38.487 0.006 0.000 1.204 46 N HN 0.713 nan 8.380 nan 0.000 0.543 47 T N -2.604 111.949 114.554 -0.001 0.000 2.833 47 T HA -0.206 4.137 4.350 -0.012 0.000 0.269 47 T C 1.083 175.779 174.700 -0.006 0.000 1.054 47 T CA 1.369 63.467 62.100 -0.003 0.000 1.135 47 T CB -0.419 68.449 68.868 0.001 0.000 0.869 47 T HN 0.697 nan 8.240 nan 0.000 0.466 48 D N 1.350 121.745 120.400 -0.008 0.000 2.363 48 D HA 0.196 4.829 4.640 -0.012 0.000 0.226 48 D C 1.675 177.962 176.300 -0.022 0.000 1.020 48 D CA 0.640 54.630 54.000 -0.016 0.000 0.892 48 D CB -0.921 39.866 40.800 -0.022 0.000 0.900 48 D HN 0.647 nan 8.370 nan 0.000 0.531 49 G N -0.072 108.718 108.800 -0.016 0.000 2.199 49 G HA2 -0.309 3.643 3.960 -0.012 0.000 0.254 49 G HA3 -0.309 3.643 3.960 -0.012 0.000 0.254 49 G C 0.487 175.381 174.900 -0.009 0.000 0.982 49 G CA 0.561 45.653 45.100 -0.013 0.000 0.632 49 G HN 0.877 nan 8.290 nan 0.000 0.529 50 S N -0.456 115.235 115.700 -0.015 0.000 2.624 50 S HA 0.731 5.194 4.470 -0.012 0.000 0.263 50 S C 0.037 174.649 174.600 0.020 0.000 1.287 50 S CA 0.796 58.996 58.200 0.001 0.000 0.990 50 S CB 1.981 65.163 63.200 -0.029 0.000 0.950 50 S HN 0.739 nan 8.310 nan 0.000 0.561 51 T N 1.362 115.954 114.554 0.064 0.000 2.909 51 T HA 0.481 4.824 4.350 -0.012 0.000 0.299 51 T C -1.719 172.956 174.700 -0.042 0.000 1.073 51 T CA -0.774 61.289 62.100 -0.061 0.000 0.999 51 T CB 1.439 70.190 68.868 -0.194 0.000 1.098 51 T HN 0.670 nan 8.240 nan 0.000 0.477 52 D N 1.622 121.926 120.400 -0.160 0.000 2.217 52 D HA 0.439 5.072 4.640 -0.012 0.000 0.243 52 D C -0.965 175.221 176.300 -0.189 0.000 1.054 52 D CA -0.142 53.855 54.000 -0.006 0.000 0.838 52 D CB 1.368 42.201 40.800 0.056 0.000 1.162 52 D HN 0.411 nan 8.370 nan 0.000 0.472 53 Y N 0.149 120.501 120.300 0.087 0.000 2.462 53 Y HA 0.513 5.054 4.550 -0.014 0.000 0.346 53 Y C 1.129 177.075 175.900 0.076 0.000 0.976 53 Y CA -0.380 57.764 58.100 0.074 0.000 1.044 53 Y CB 2.230 40.731 38.460 0.068 0.000 1.230 53 Y HN 0.672 nan 8.280 nan 0.000 0.455 54 G N 1.710 110.637 108.800 0.212 0.000 2.741 54 G HA2 -0.305 3.648 3.960 -0.012 0.000 0.222 54 G HA3 -0.305 3.648 3.960 -0.012 0.000 0.222 54 G C 0.628 175.590 174.900 0.104 0.000 1.364 54 G CA 0.002 45.188 45.100 0.144 0.000 0.866 54 G HN 0.874 nan 8.290 nan 0.000 0.555 55 I N -0.309 120.305 120.570 0.073 0.000 2.264 55 I HA -0.052 4.111 4.170 -0.012 0.000 0.248 55 I C 2.186 178.313 176.117 0.018 0.000 1.111 55 I CA 1.779 63.102 61.300 0.038 0.000 1.382 55 I CB -0.118 37.877 38.000 -0.009 0.000 1.060 55 I HN 0.392 nan 8.210 nan 0.000 0.418 56 L N 0.173 121.425 121.223 0.048 0.000 2.667 56 L HA 0.164 4.496 4.340 -0.012 0.000 0.232 56 L C 0.141 177.189 176.870 0.297 0.000 1.138 56 L CA -0.126 54.762 54.840 0.080 0.000 0.921 56 L CB 0.139 42.204 42.059 0.011 0.000 1.180 56 L HN 0.198 nan 8.230 nan 0.000 0.487 57 Q N 1.130 121.060 119.800 0.217 0.000 2.453 57 Q HA -0.180 4.153 4.340 -0.012 0.000 0.330 57 Q C -0.234 175.924 176.000 0.263 0.000 1.417 57 Q CA 0.935 56.870 55.803 0.220 0.000 0.902 57 Q CB -1.685 27.170 28.738 0.195 0.000 1.154 57 Q HN 0.484 nan 8.270 nan 0.000 0.395 58 I N 1.118 121.849 120.570 0.268 0.000 2.471 58 I HA 0.056 4.219 4.170 -0.012 0.000 0.286 58 I C 1.334 177.642 176.117 0.319 0.000 1.079 58 I CA 0.021 61.460 61.300 0.231 0.000 1.398 58 I CB 0.501 38.605 38.000 0.174 0.000 1.403 58 I HN 0.170 nan 8.210 nan 0.000 0.530 59 N N 4.097 123.003 118.700 0.343 0.000 2.520 59 N HA -0.016 4.717 4.740 -0.012 0.000 0.273 59 N C 1.116 176.824 175.510 0.331 0.000 1.155 59 N CA -0.056 53.199 53.050 0.341 0.000 0.967 59 N CB 1.191 39.869 38.487 0.317 0.000 1.092 59 N HN 0.722 nan 8.380 nan 0.000 0.457 60 S N 3.385 119.231 115.700 0.243 0.000 2.481 60 S HA -0.110 4.353 4.470 -0.012 0.000 0.231 60 S C 1.781 176.348 174.600 -0.056 0.000 0.996 60 S CA 0.311 58.590 58.200 0.132 0.000 0.942 60 S CB 0.013 63.332 63.200 0.198 0.000 0.768 60 S HN 0.619 nan 8.310 nan 0.000 0.520 61 R N 0.847 121.237 120.500 -0.183 0.000 2.105 61 R HA -0.052 4.281 4.340 -0.012 0.000 0.239 61 R C 0.951 176.750 176.300 -0.836 0.000 1.135 61 R CA 1.939 57.700 56.100 -0.565 0.000 0.967 61 R CB -0.644 29.157 30.300 -0.831 0.000 0.861 61 R HN 0.682 nan 8.270 nan 0.000 0.442 62 Y N -4.526 115.582 120.300 -0.320 0.000 2.512 62 Y HA 0.207 4.749 4.550 -0.012 0.000 0.268 62 Y C 1.238 176.672 175.900 -0.776 0.000 1.102 62 Y CA -0.463 57.227 58.100 -0.684 0.000 1.261 62 Y CB -0.240 37.425 38.460 -1.325 0.000 1.250 62 Y HN -0.013 nan 8.280 nan 0.000 0.506 63 W N 0.001 121.381 121.300 0.134 0.000 2.907 63 W HA 0.329 4.982 4.660 -0.012 0.000 0.271 63 W C 0.517 177.048 176.519 0.019 0.000 1.253 63 W CA -0.035 57.353 57.345 0.072 0.000 1.501 63 W CB 0.381 29.883 29.460 0.070 0.000 1.047 63 W HN 0.019 nan 8.180 nan 0.000 0.610 64 c N -0.973 117.717 118.600 0.150 0.000 3.236 64 c HA 0.670 5.233 4.570 -0.012 0.000 0.312 64 c C -0.705 173.367 174.090 -0.030 0.000 1.374 64 c CA -1.385 54.968 56.329 0.040 0.000 1.455 64 c CB 1.046 43.550 42.510 -0.010 0.000 1.834 64 c HN 0.157 nan 8.230 nan 0.000 0.460 65 N N 0.699 119.362 118.700 -0.062 0.000 2.424 65 N HA 0.493 5.226 4.740 -0.012 0.000 0.271 65 N C 0.039 175.488 175.510 -0.100 0.000 0.985 65 N CA -0.077 52.934 53.050 -0.066 0.000 0.921 65 N CB 1.069 39.528 38.487 -0.046 0.000 1.149 65 N HN 0.851 nan 8.380 nan 0.000 0.492 66 D N 2.310 122.666 120.400 -0.073 0.000 2.469 66 D HA 0.175 4.808 4.640 -0.012 0.000 0.213 66 D C 1.032 177.328 176.300 -0.006 0.000 1.135 66 D CA 0.215 54.183 54.000 -0.054 0.000 0.834 66 D CB -0.377 40.431 40.800 0.012 0.000 1.009 66 D HN 0.697 nan 8.370 nan 0.000 0.507 67 G N 2.129 110.920 108.800 -0.014 0.000 2.166 67 G HA2 -0.380 3.573 3.960 -0.012 0.000 0.260 67 G HA3 -0.380 3.573 3.960 -0.012 0.000 0.260 67 G C 0.728 175.629 174.900 0.001 0.000 0.986 67 G CA 0.638 45.733 45.100 -0.008 0.000 0.683 67 G HN 0.678 nan 8.290 nan 0.000 0.527 68 R N -1.574 118.932 120.500 0.010 0.000 2.582 68 R HA 0.411 4.744 4.340 -0.012 0.000 0.453 68 R C -0.272 176.032 176.300 0.006 0.000 0.969 68 R CA 0.194 56.301 56.100 0.013 0.000 1.113 68 R CB -0.156 30.161 30.300 0.029 0.000 1.507 68 R HN 0.142 nan 8.270 nan 0.000 0.587 69 T N 2.010 116.558 114.554 -0.009 0.000 3.327 69 T HA 0.328 4.671 4.350 -0.012 0.000 0.373 69 T C -2.635 172.034 174.700 -0.052 0.000 1.589 69 T CA -1.471 60.610 62.100 -0.031 0.000 1.497 69 T CB 1.391 70.234 68.868 -0.041 0.000 1.032 69 T HN -0.013 nan 8.240 nan 0.000 0.640 70 P HA 0.153 nan 4.420 nan 0.000 0.257 70 P C 1.016 178.280 177.300 -0.061 0.000 1.162 70 P CA 1.030 64.104 63.100 -0.044 0.000 0.762 70 P CB 0.124 31.804 31.700 -0.033 0.000 0.753 71 G N 2.498 111.263 108.800 -0.059 0.000 2.371 71 G HA2 -0.164 3.789 3.960 -0.012 0.000 0.299 71 G HA3 -0.164 3.789 3.960 -0.012 0.000 0.299 71 G C 0.209 175.048 174.900 -0.101 0.000 1.014 71 G CA 0.254 45.314 45.100 -0.067 0.000 1.097 71 G HN 0.711 nan 8.290 nan 0.000 0.512 72 S N -1.035 114.593 115.700 -0.120 0.000 2.664 72 S HA 0.879 5.342 4.470 -0.012 0.000 0.304 72 S C 0.371 174.881 174.600 -0.150 0.000 1.099 72 S CA -1.030 57.057 58.200 -0.188 0.000 1.003 72 S CB 2.191 65.276 63.200 -0.192 0.000 1.092 72 S HN 0.613 nan 8.310 nan 0.000 0.525 73 R N 0.438 120.826 120.500 -0.187 0.000 2.608 73 R HA 0.451 4.784 4.340 -0.012 0.000 0.255 73 R C -0.222 176.002 176.300 -0.126 0.000 1.086 73 R CA -0.639 55.379 56.100 -0.137 0.000 1.125 73 R CB 0.533 30.750 30.300 -0.138 0.000 1.193 73 R HN 0.873 nan 8.270 nan 0.000 0.553 74 N N 1.225 119.875 118.700 -0.084 0.000 2.703 74 N HA 0.114 4.847 4.740 -0.012 0.000 0.283 74 N C 0.446 175.956 175.510 -0.000 0.000 1.851 74 N CA -0.027 53.003 53.050 -0.033 0.000 0.826 74 N CB 0.506 38.979 38.487 -0.023 0.000 1.239 74 N HN 0.472 nan 8.380 nan 0.000 0.495 75 L N -0.395 120.813 121.223 -0.024 0.000 2.187 75 L HA -0.148 4.185 4.340 -0.012 0.000 0.213 75 L C 1.704 178.686 176.870 0.187 0.000 1.100 75 L CA 1.070 55.939 54.840 0.050 0.000 0.765 75 L CB -0.271 41.717 42.059 -0.119 0.000 0.904 75 L HN 0.567 nan 8.230 nan 0.000 0.437 76 c N -0.682 118.062 118.600 0.240 0.000 2.618 76 c HA 0.109 4.672 4.570 -0.012 0.000 0.264 76 c C 1.139 175.285 174.090 0.094 0.000 1.334 76 c CA -0.377 56.064 56.329 0.188 0.000 1.731 76 c CB -1.631 41.001 42.510 0.203 0.000 1.852 76 c HN 0.633 nan 8.230 nan 0.000 0.566 77 N N 0.717 119.458 118.700 0.068 0.000 2.727 77 N HA -0.178 4.555 4.740 -0.012 0.000 0.251 77 N C -0.778 174.743 175.510 0.019 0.000 1.040 77 N CA 0.879 53.949 53.050 0.033 0.000 0.712 77 N CB -0.960 37.544 38.487 0.028 0.000 0.912 77 N HN 0.770 nan 8.380 nan 0.000 0.545 78 I N -4.980 115.598 120.570 0.014 0.000 2.918 78 I HA 0.679 4.842 4.170 -0.012 0.000 0.301 78 I C -2.792 173.305 176.117 -0.033 0.000 1.312 78 I CA -2.463 58.833 61.300 -0.007 0.000 1.007 78 I CB 2.421 40.419 38.000 -0.004 0.000 1.281 78 I HN -0.295 nan 8.210 nan 0.000 0.440 79 P HA 0.194 nan 4.420 nan 0.000 0.276 79 P C 0.470 177.683 177.300 -0.145 0.000 1.230 79 P CA -0.266 62.783 63.100 -0.085 0.000 0.776 79 P CB 1.080 32.742 31.700 -0.063 0.000 0.888 80 c N 1.608 120.046 118.600 -0.270 0.000 2.403 80 c HA -0.149 4.414 4.570 -0.012 0.000 0.279 80 c C 2.882 176.720 174.090 -0.420 0.000 1.269 80 c CA 1.909 57.920 56.329 -0.529 0.000 1.774 80 c CB -1.869 39.944 42.510 -1.162 0.000 1.993 80 c HN 0.724 nan 8.230 nan 0.000 0.496 81 S N 1.755 117.306 115.700 -0.249 0.000 2.419 81 S HA -0.107 4.356 4.470 -0.012 0.000 0.233 81 S C 1.917 176.495 174.600 -0.037 0.000 1.016 81 S CA 1.355 59.505 58.200 -0.083 0.000 0.974 81 S CB -0.482 62.697 63.200 -0.035 0.000 0.786 81 S HN 0.642 nan 8.310 nan 0.000 0.492 82 A N 1.620 124.408 122.820 -0.053 0.000 2.070 82 A HA 0.195 4.508 4.320 -0.012 0.000 0.220 82 A C 2.157 179.735 177.584 -0.010 0.000 1.159 82 A CA 1.112 53.134 52.037 -0.025 0.000 0.656 82 A CB -0.730 18.253 19.000 -0.028 0.000 0.800 82 A HN 0.602 nan 8.150 nan 0.000 0.453 83 L N -0.805 120.411 121.223 -0.011 0.000 2.552 83 L HA 0.059 4.391 4.340 -0.012 0.000 0.227 83 L C 1.498 178.414 176.870 0.076 0.000 1.146 83 L CA 0.253 55.112 54.840 0.032 0.000 0.858 83 L CB -0.156 41.935 42.059 0.053 0.000 0.969 83 L HN 0.381 nan 8.230 nan 0.000 0.451 84 L N -1.657 119.616 121.223 0.083 0.000 2.607 84 L HA 0.123 4.456 4.340 -0.012 0.000 0.228 84 L C 1.404 178.322 176.870 0.080 0.000 1.123 84 L CA -0.170 54.733 54.840 0.105 0.000 0.890 84 L CB 0.131 42.267 42.059 0.128 0.000 1.103 84 L HN 0.097 nan 8.230 nan 0.000 0.468 85 S N 0.117 115.853 115.700 0.059 0.000 2.576 85 S HA -0.024 4.439 4.470 -0.012 0.000 0.272 85 S C 1.585 176.234 174.600 0.080 0.000 1.352 85 S CA 0.202 58.434 58.200 0.054 0.000 1.021 85 S CB 1.117 64.337 63.200 0.033 0.000 0.887 85 S HN 0.385 nan 8.310 nan 0.000 0.542 86 S N 1.601 117.345 115.700 0.073 0.000 2.402 86 S HA -0.081 4.382 4.470 -0.012 0.000 0.229 86 S C 0.587 175.276 174.600 0.149 0.000 1.021 86 S CA 0.682 58.938 58.200 0.095 0.000 0.974 86 S CB -0.457 62.758 63.200 0.023 0.000 0.800 86 S HN 0.827 nan 8.310 nan 0.000 0.484 87 D N 2.053 122.508 120.400 0.091 0.000 2.325 87 D HA 0.132 4.765 4.640 -0.012 0.000 0.251 87 D C 1.025 177.334 176.300 0.015 0.000 1.196 87 D CA -0.454 53.591 54.000 0.074 0.000 0.866 87 D CB 0.742 41.571 40.800 0.048 0.000 1.101 87 D HN 0.502 nan 8.370 nan 0.000 0.476 88 I N 1.004 121.540 120.570 -0.058 0.000 3.684 88 I HA -0.013 4.149 4.170 -0.012 0.000 0.304 88 I C 1.278 177.185 176.117 -0.349 0.000 1.278 88 I CA -0.239 60.934 61.300 -0.212 0.000 1.272 88 I CB -0.141 37.656 38.000 -0.339 0.000 1.029 88 I HN 0.087 nan 8.210 nan 0.000 0.458 89 T N 1.954 116.315 114.554 -0.322 0.000 2.624 89 T HA -0.250 4.093 4.350 -0.012 0.000 0.268 89 T C 2.139 176.731 174.700 -0.180 0.000 1.041 89 T CA 2.197 64.124 62.100 -0.288 0.000 1.159 89 T CB -0.336 68.521 68.868 -0.019 0.000 0.863 89 T HN 0.649 nan 8.240 nan 0.000 0.434 90 A N 1.062 123.817 122.820 -0.108 0.000 1.930 90 A HA -0.067 4.245 4.320 -0.012 0.000 0.217 90 A C 2.640 180.168 177.584 -0.094 0.000 1.175 90 A CA 1.883 53.875 52.037 -0.075 0.000 0.627 90 A CB -0.839 18.137 19.000 -0.040 0.000 0.815 90 A HN 0.433 nan 8.150 nan 0.000 0.443 91 S N -0.549 115.084 115.700 -0.112 0.000 2.368 91 S HA -0.126 4.336 4.470 -0.012 0.000 0.225 91 S C 1.892 176.388 174.600 -0.173 0.000 1.030 91 S CA 1.471 59.608 58.200 -0.105 0.000 0.999 91 S CB -0.373 62.769 63.200 -0.096 0.000 0.844 91 S HN 0.343 nan 8.310 nan 0.000 0.459 92 V N 2.736 122.487 119.914 -0.271 0.000 2.358 92 V HA -0.133 3.980 4.120 -0.012 0.000 0.246 92 V C 2.083 177.991 176.094 -0.309 0.000 1.047 92 V CA 1.423 63.508 62.300 -0.359 0.000 1.035 92 V CB -0.763 30.789 31.823 -0.452 0.000 0.658 92 V HN 0.404 nan 8.190 nan 0.000 0.452 93 N N -0.394 118.176 118.700 -0.217 0.000 2.069 93 N HA -0.196 4.536 4.740 -0.012 0.000 0.191 93 N C 1.897 177.321 175.510 -0.142 0.000 1.031 93 N CA 1.850 54.802 53.050 -0.163 0.000 0.852 93 N CB -0.983 37.450 38.487 -0.091 0.000 1.018 93 N HN 0.545 nan 8.380 nan 0.000 0.423 94 c N 1.055 119.590 118.600 -0.108 0.000 2.429 94 c HA 0.082 4.645 4.570 -0.012 0.000 0.277 94 c C 2.775 176.770 174.090 -0.159 0.000 1.262 94 c CA 1.053 57.331 56.329 -0.085 0.000 1.733 94 c CB -1.290 41.206 42.510 -0.025 0.000 2.010 94 c HN 0.476 nan 8.230 nan 0.000 0.483 95 A N 0.262 123.005 122.820 -0.127 0.000 1.917 95 A HA -0.238 4.075 4.320 -0.012 0.000 0.219 95 A C 2.209 179.758 177.584 -0.059 0.000 1.182 95 A CA 2.061 54.098 52.037 -0.000 0.000 0.633 95 A CB -0.644 18.304 19.000 -0.086 0.000 0.819 95 A HN 0.775 nan 8.150 nan 0.000 0.448 96 K N -0.484 119.753 120.400 -0.272 0.000 2.097 96 K HA -0.161 4.152 4.320 -0.012 0.000 0.206 96 K C 2.108 178.692 176.600 -0.027 0.000 1.049 96 K CA 1.779 57.859 56.287 -0.346 0.000 0.933 96 K CB -0.145 31.984 32.500 -0.617 0.000 0.717 96 K HN 0.440 nan 8.250 nan 0.000 0.442 97 K N 0.680 121.040 120.400 -0.066 0.000 2.025 97 K HA -0.060 4.253 4.320 -0.012 0.000 0.207 97 K C 2.020 178.549 176.600 -0.120 0.000 1.049 97 K CA 1.164 57.444 56.287 -0.012 0.000 0.933 97 K CB -0.076 32.446 32.500 0.037 0.000 0.714 97 K HN 0.047 nan 8.250 nan 0.000 0.438 98 I N 0.155 120.463 120.570 -0.438 0.000 2.127 98 I HA -0.285 3.878 4.170 -0.012 0.000 0.241 98 I C 2.228 178.196 176.117 -0.249 0.000 1.075 98 I CA 1.020 61.885 61.300 -0.726 0.000 1.334 98 I CB -0.355 36.958 38.000 -1.145 0.000 1.040 98 I HN -0.018 nan 8.210 nan 0.000 0.405 99 V N 0.145 120.066 119.914 0.011 0.000 2.568 99 V HA -0.252 3.861 4.120 -0.012 0.000 0.253 99 V C 2.225 178.409 176.094 0.149 0.000 1.072 99 V CA 2.281 64.672 62.300 0.153 0.000 1.084 99 V CB -0.184 31.872 31.823 0.388 0.000 0.676 99 V HN 0.411 nan 8.190 nan 0.000 0.469 100 S N -0.817 114.977 115.700 0.156 0.000 2.558 100 S HA -0.061 4.402 4.470 -0.012 0.000 0.217 100 S C 1.425 176.084 174.600 0.099 0.000 0.975 100 S CA 0.678 58.966 58.200 0.146 0.000 0.912 100 S CB -0.166 63.136 63.200 0.170 0.000 0.776 100 S HN 0.690 nan 8.310 nan 0.000 0.526 101 D N 1.015 121.462 120.400 0.079 0.000 2.309 101 D HA 0.033 4.665 4.640 -0.012 0.000 0.212 101 D C 1.536 177.870 176.300 0.056 0.000 0.968 101 D CA 1.340 55.393 54.000 0.089 0.000 0.882 101 D CB -0.109 40.770 40.800 0.131 0.000 0.918 101 D HN 0.484 nan 8.370 nan 0.000 0.503 102 G N -0.644 108.186 108.800 0.050 0.000 2.699 102 G HA2 -0.227 3.725 3.960 -0.012 0.000 0.198 102 G HA3 -0.227 3.725 3.960 -0.012 0.000 0.198 102 G C 1.069 175.995 174.900 0.043 0.000 1.033 102 G CA 0.072 45.198 45.100 0.042 0.000 0.728 102 G HN 0.224 nan 8.290 nan 0.000 0.484 103 N N 2.155 120.871 118.700 0.026 0.000 2.336 103 N HA 0.323 5.056 4.740 -0.012 0.000 0.189 103 N C 1.635 177.169 175.510 0.041 0.000 1.113 103 N CA 1.577 54.645 53.050 0.031 0.000 0.858 103 N CB 0.711 39.202 38.487 0.007 0.000 0.970 103 N HN 1.317 nan 8.380 nan 0.000 0.471 104 G N 1.921 110.744 108.800 0.038 0.000 2.566 104 G HA2 -0.352 3.601 3.960 -0.012 0.000 0.280 104 G HA3 -0.352 3.601 3.960 -0.012 0.000 0.280 104 G C 0.799 175.573 174.900 -0.210 0.000 1.225 104 G CA 0.317 45.431 45.100 0.023 0.000 0.966 104 G HN 0.227 nan 8.290 nan 0.000 0.560 105 M N 1.502 120.721 119.600 -0.635 0.000 2.630 105 M HA 0.007 4.480 4.480 -0.012 0.000 0.254 105 M C 2.066 178.259 176.300 -0.177 0.000 1.092 105 M CA 0.733 55.526 55.300 -0.845 0.000 1.087 105 M CB -0.403 30.751 32.600 -2.410 0.000 1.453 105 M HN 0.488 nan 8.290 nan 0.000 0.509 106 N N 1.028 119.765 118.700 0.061 0.000 2.519 106 N HA -0.088 4.645 4.740 -0.012 0.000 0.186 106 N C 1.600 177.175 175.510 0.109 0.000 1.062 106 N CA 1.113 54.328 53.050 0.275 0.000 0.910 106 N CB -0.069 38.558 38.487 0.233 0.000 0.958 106 N HN 0.355 nan 8.380 nan 0.000 0.445 107 A N 0.313 123.092 122.820 -0.068 0.000 2.019 107 A HA -0.104 4.209 4.320 -0.012 0.000 0.219 107 A C 0.677 178.065 177.584 -0.327 0.000 1.164 107 A CA 0.554 52.412 52.037 -0.300 0.000 0.644 107 A CB -0.189 18.407 19.000 -0.674 0.000 0.805 107 A HN 0.286 nan 8.150 nan 0.000 0.449 108 W N -0.244 121.056 121.300 -0.000 0.000 2.291 108 W HA 0.362 5.015 4.660 -0.011 0.000 0.312 108 W C 1.069 177.661 176.519 0.123 0.000 1.061 108 W CA -0.752 56.621 57.345 0.046 0.000 1.296 108 W CB 1.206 30.669 29.460 0.006 0.000 1.223 108 W HN 0.031 nan 8.180 nan 0.000 0.421 109 V N 4.785 124.844 119.914 0.242 0.000 2.392 109 V HA -0.287 3.826 4.120 -0.012 0.000 0.249 109 V C 1.953 178.140 176.094 0.155 0.000 1.059 109 V CA 2.957 65.358 62.300 0.168 0.000 1.051 109 V CB -0.269 31.616 31.823 0.103 0.000 0.658 109 V HN 0.599 nan 8.190 nan 0.000 0.455 110 A N -1.340 121.590 122.820 0.183 0.000 2.014 110 A HA -0.198 4.115 4.320 -0.012 0.000 0.218 110 A C 1.889 179.548 177.584 0.126 0.000 1.163 110 A CA 1.475 53.582 52.037 0.117 0.000 0.652 110 A CB -0.912 18.177 19.000 0.149 0.000 0.808 110 A HN 0.869 nan 8.150 nan 0.000 0.449 111 W N 0.754 122.090 121.300 0.060 0.000 2.379 111 W HA -0.157 4.496 4.660 -0.013 0.000 0.307 111 W C 2.351 178.879 176.519 0.014 0.000 1.200 111 W CA 1.944 59.293 57.345 0.007 0.000 1.297 111 W CB -0.228 29.203 29.460 -0.048 0.000 1.140 111 W HN 0.275 nan 8.180 nan 0.000 0.507 112 R N 0.177 120.728 120.500 0.085 0.000 2.073 112 R HA -0.189 4.144 4.340 -0.012 0.000 0.234 112 R C 1.794 177.962 176.300 -0.220 0.000 1.134 112 R CA 2.000 58.036 56.100 -0.107 0.000 0.952 112 R CB -0.585 29.803 30.300 0.148 0.000 0.850 112 R HN 0.162 nan 8.270 nan 0.000 0.433 113 N N -0.182 118.440 118.700 -0.130 0.000 2.415 113 N HA -0.018 4.715 4.740 -0.012 0.000 0.176 113 N C 1.013 176.397 175.510 -0.210 0.000 1.042 113 N CA 0.856 53.819 53.050 -0.145 0.000 0.902 113 N CB 0.293 38.725 38.487 -0.092 0.000 0.986 113 N HN 0.288 nan 8.380 nan 0.000 0.447 114 R N -1.552 118.797 120.500 -0.253 0.000 2.453 114 R HA 0.316 4.648 4.340 -0.012 0.000 0.233 114 R C 1.031 177.210 176.300 -0.202 0.000 0.895 114 R CA 0.070 55.981 56.100 -0.314 0.000 1.028 114 R CB 0.497 30.423 30.300 -0.624 0.000 1.255 114 R HN 0.130 nan 8.270 nan 0.000 0.571 115 c N 0.586 119.013 118.600 -0.288 0.000 2.478 115 c HA 0.186 4.749 4.570 -0.012 0.000 0.397 115 c C 1.044 174.850 174.090 -0.472 0.000 1.360 115 c CA -0.498 55.670 56.329 -0.268 0.000 2.191 115 c CB 0.016 42.374 42.510 -0.253 0.000 2.654 115 c HN 0.260 nan 8.230 nan 0.000 0.548 116 K N 1.442 121.236 120.400 -1.011 0.000 2.473 116 K HA 0.244 4.557 4.320 -0.012 0.000 0.277 116 K C 1.102 177.479 176.600 -0.372 0.000 1.052 116 K CA 1.250 56.969 56.287 -0.946 0.000 1.114 116 K CB -0.304 31.514 32.500 -1.136 0.000 0.869 116 K HN 0.689 nan 8.250 nan 0.000 0.481 117 G N 2.708 111.395 108.800 -0.187 0.000 2.153 117 G HA2 -0.293 3.660 3.960 -0.012 0.000 0.252 117 G HA3 -0.293 3.660 3.960 -0.012 0.000 0.252 117 G C 0.107 174.979 174.900 -0.046 0.000 0.994 117 G CA 0.754 45.806 45.100 -0.080 0.000 0.698 117 G HN 0.844 nan 8.290 nan 0.000 0.521 118 T N -2.912 111.627 114.554 -0.026 0.000 2.949 118 T HA 0.560 4.902 4.350 -0.012 0.000 0.287 118 T C -0.131 174.608 174.700 0.066 0.000 1.034 118 T CA 0.080 62.193 62.100 0.023 0.000 1.018 118 T CB 2.123 71.022 68.868 0.051 0.000 1.135 118 T HN 0.108 nan 8.240 nan 0.000 0.532 119 D N 1.340 121.778 120.400 0.065 0.000 2.498 119 D HA 0.119 4.752 4.640 -0.012 0.000 0.229 119 D C 1.608 177.985 176.300 0.127 0.000 1.188 119 D CA -0.407 53.633 54.000 0.067 0.000 1.028 119 D CB -0.275 40.538 40.800 0.022 0.000 1.087 119 D HN 0.517 nan 8.370 nan 0.000 0.510 120 V N 1.638 121.672 119.914 0.200 0.000 2.913 120 V HA -0.210 3.902 4.120 -0.012 0.000 0.260 120 V C 2.063 178.336 176.094 0.298 0.000 1.098 120 V CA 1.536 64.047 62.300 0.353 0.000 1.121 120 V CB -1.010 31.005 31.823 0.321 0.000 0.714 120 V HN 0.526 nan 8.190 nan 0.000 0.487 121 Q N 1.041 120.941 119.800 0.167 0.000 2.291 121 Q HA -0.111 4.221 4.340 -0.012 0.000 0.206 121 Q C 2.179 178.226 176.000 0.079 0.000 0.976 121 Q CA 1.633 57.510 55.803 0.124 0.000 0.875 121 Q CB -0.389 28.398 28.738 0.081 0.000 0.927 121 Q HN 0.734 nan 8.270 nan 0.000 0.450 122 A N 0.089 122.912 122.820 0.005 0.000 1.978 122 A HA -0.187 4.126 4.320 -0.012 0.000 0.220 122 A C 1.378 178.847 177.584 -0.192 0.000 1.170 122 A CA 1.255 53.199 52.037 -0.154 0.000 0.636 122 A CB -1.122 17.697 19.000 -0.301 0.000 0.810 122 A HN 0.699 nan 8.150 nan 0.000 0.448 123 W N 0.069 121.410 121.300 0.068 0.000 2.525 123 W HA 0.038 4.690 4.660 -0.014 0.000 0.259 123 W C 1.623 178.176 176.519 0.056 0.000 1.253 123 W CA 0.895 58.284 57.345 0.073 0.000 1.262 123 W CB -0.201 29.314 29.460 0.092 0.000 1.122 123 W HN 0.536 nan 8.180 nan 0.000 0.607 124 I N -2.530 118.165 120.570 0.208 0.000 4.154 124 I HA 0.315 4.478 4.170 -0.012 0.000 0.334 124 I C 0.824 176.985 176.117 0.073 0.000 1.371 124 I CA -0.552 60.830 61.300 0.136 0.000 1.110 124 I CB -0.218 37.862 38.000 0.132 0.000 1.085 124 I HN -0.349 nan 8.210 nan 0.000 0.398 125 R N 2.361 122.887 120.500 0.042 0.000 2.679 125 R HA 0.208 4.541 4.340 -0.012 0.000 0.268 125 R C 1.241 177.549 176.300 0.014 0.000 1.044 125 R CA 0.945 57.053 56.100 0.014 0.000 1.105 125 R CB 0.137 30.428 30.300 -0.016 0.000 0.989 125 R HN 0.546 nan 8.270 nan 0.000 0.447 126 G N 0.909 109.716 108.800 0.012 0.000 2.220 126 G HA2 -0.331 3.622 3.960 -0.012 0.000 0.269 126 G HA3 -0.331 3.622 3.960 -0.012 0.000 0.269 126 G C 0.269 175.179 174.900 0.017 0.000 0.977 126 G CA 0.460 45.566 45.100 0.011 0.000 0.634 126 G HN 0.644 nan 8.290 nan 0.000 0.539 127 c N 0.379 118.993 118.600 0.024 0.000 2.539 127 c HA 0.640 5.203 4.570 -0.012 0.000 0.392 127 c C 1.168 175.270 174.090 0.020 0.000 1.269 127 c CA -0.738 55.605 56.329 0.024 0.000 2.250 127 c CB 1.023 43.551 42.510 0.031 0.000 2.584 127 c HN 0.531 nan 8.230 nan 0.000 0.589 128 R N 2.364 122.873 120.500 0.016 0.000 2.296 128 R HA 0.556 4.888 4.340 -0.012 0.000 0.327 128 R C -0.846 175.462 176.300 0.014 0.000 1.137 128 R CA -0.105 56.003 56.100 0.013 0.000 1.020 128 R CB -0.108 30.198 30.300 0.010 0.000 1.110 128 R HN 0.720 nan 8.270 nan 0.000 0.499 129 L N 0.000 121.233 121.223 0.016 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.849 54.840 0.016 0.000 0.813 129 L CB 0.000 42.074 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502