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 3ems_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP 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 56.269 56.287 -0.030 0.000 0.838 1 K CB 0.000 32.414 32.500 -0.143 0.000 1.064 2 V N 5.342 125.261 119.914 0.008 0.000 2.333 2 V HA 0.393 4.516 4.120 0.005 0.000 0.274 2 V C -0.203 175.923 176.094 0.054 0.000 1.028 2 V CA -0.496 61.868 62.300 0.106 0.000 0.851 2 V CB 0.134 32.016 31.823 0.099 0.000 1.000 2 V HN 0.543 nan 8.190 nan 0.000 0.456 3 F N 2.728 122.712 119.950 0.057 0.000 2.418 3 F HA 0.532 5.058 4.527 -0.002 0.000 0.341 3 F C 1.345 177.094 175.800 -0.085 0.000 1.120 3 F CA 0.544 58.514 58.000 -0.049 0.000 1.232 3 F CB 0.772 39.681 39.000 -0.151 0.000 1.175 3 F HN 0.549 nan 8.300 nan 0.000 0.569 4 G N 1.940 110.770 108.800 0.050 0.000 2.572 4 G HA2 0.193 4.156 3.960 0.005 0.000 0.261 4 G HA3 0.193 4.156 3.960 0.005 0.000 0.261 4 G C 0.803 175.557 174.900 -0.242 0.000 1.197 4 G CA -0.567 44.522 45.100 -0.018 0.000 0.870 4 G HN 0.782 nan 8.290 nan 0.000 0.548 5 R N -0.061 120.302 120.500 -0.228 0.000 2.097 5 R HA -0.144 4.199 4.340 0.005 0.000 0.236 5 R C 2.400 178.590 176.300 -0.184 0.000 1.135 5 R CA 2.286 58.196 56.100 -0.317 0.000 0.934 5 R CB -0.712 29.658 30.300 0.116 0.000 0.846 5 R HN 0.539 nan 8.270 nan 0.000 0.431 6 c N 0.578 119.147 118.600 -0.050 0.000 2.435 6 c HA -0.018 4.555 4.570 0.005 0.000 0.279 6 c C 2.534 176.615 174.090 -0.015 0.000 1.321 6 c CA 0.659 56.979 56.329 -0.015 0.000 1.752 6 c CB -0.793 41.723 42.510 0.011 0.000 1.959 6 c HN 0.657 nan 8.230 nan 0.000 0.500 7 E N 0.622 120.823 120.200 0.002 0.000 2.058 7 E HA -0.258 4.095 4.350 0.005 0.000 0.194 7 E C 2.033 178.714 176.600 0.134 0.000 0.997 7 E CA 1.241 57.695 56.400 0.089 0.000 0.801 7 E CB -0.183 29.589 29.700 0.120 0.000 0.746 7 E HN 0.504 nan 8.360 nan 0.000 0.450 8 L N 0.742 121.958 121.223 -0.011 0.000 2.093 8 L HA -0.046 4.297 4.340 0.005 0.000 0.208 8 L C 2.257 178.985 176.870 -0.237 0.000 1.085 8 L CA 2.023 56.663 54.840 -0.333 0.000 0.755 8 L CB -0.716 40.968 42.059 -0.625 0.000 0.904 8 L HN 0.176 nan 8.230 nan 0.000 0.435 9 A N -0.296 122.437 122.820 -0.145 0.000 1.892 9 A HA -0.205 4.118 4.320 0.005 0.000 0.218 9 A C 2.471 180.031 177.584 -0.040 0.000 1.188 9 A CA 2.176 54.176 52.037 -0.062 0.000 0.631 9 A CB -1.280 17.717 19.000 -0.005 0.000 0.822 9 A HN 0.570 nan 8.150 nan 0.000 0.447 10 A N -0.336 122.473 122.820 -0.019 0.000 1.902 10 A HA 0.149 4.472 4.320 0.005 0.000 0.217 10 A C 2.527 180.113 177.584 0.003 0.000 1.181 10 A CA 2.241 54.278 52.037 0.000 0.000 0.623 10 A CB -1.060 17.952 19.000 0.019 0.000 0.818 10 A HN 1.127 nan 8.150 nan 0.000 0.443 11 A N -0.690 122.141 122.820 0.018 0.000 1.902 11 A HA -0.115 4.208 4.320 0.005 0.000 0.217 11 A C 2.268 179.893 177.584 0.068 0.000 1.181 11 A CA 1.832 53.912 52.037 0.072 0.000 0.623 11 A CB -0.524 18.507 19.000 0.052 0.000 0.818 11 A HN 0.533 nan 8.150 nan 0.000 0.443 12 M N -0.931 118.619 119.600 -0.084 0.000 2.117 12 M HA -0.146 4.337 4.480 0.005 0.000 0.262 12 M C 2.289 178.529 176.300 -0.100 0.000 1.065 12 M CA 2.028 57.245 55.300 -0.138 0.000 1.114 12 M CB -0.268 32.214 32.600 -0.198 0.000 1.361 12 M HN 0.485 nan 8.290 nan 0.000 0.408 13 K N 0.494 120.857 120.400 -0.062 0.000 2.057 13 K HA -0.212 4.110 4.320 0.005 0.000 0.207 13 K C 2.108 178.670 176.600 -0.064 0.000 1.049 13 K CA 1.520 57.778 56.287 -0.049 0.000 0.931 13 K CB -0.121 32.366 32.500 -0.022 0.000 0.714 13 K HN 0.147 nan 8.250 nan 0.000 0.440 14 R N -0.261 120.192 120.500 -0.078 0.000 2.105 14 R HA -0.154 4.189 4.340 0.005 0.000 0.239 14 R C 1.068 177.201 176.300 -0.279 0.000 1.135 14 R CA 1.939 57.934 56.100 -0.175 0.000 0.967 14 R CB -0.173 29.995 30.300 -0.220 0.000 0.861 14 R HN 0.402 nan 8.270 nan 0.000 0.442 15 H N -1.540 117.462 119.070 -0.114 0.000 2.524 15 H HA 0.246 4.804 4.556 0.004 0.000 0.280 15 H C 0.711 175.934 175.328 -0.175 0.000 1.018 15 H CA 0.599 56.562 56.048 -0.142 0.000 1.165 15 H CB 0.866 30.525 29.762 -0.172 0.000 1.411 15 H HN 0.537 nan 8.280 nan 0.000 0.569 16 G N 0.599 109.353 108.800 -0.076 0.000 2.160 16 G HA2 -0.293 3.670 3.960 0.005 0.000 0.244 16 G HA3 -0.293 3.670 3.960 0.005 0.000 0.244 16 G C 0.909 175.742 174.900 -0.112 0.000 1.022 16 G CA 0.423 45.485 45.100 -0.064 0.000 0.741 16 G HN 0.479 nan 8.290 nan 0.000 0.508 17 L N 0.559 121.633 121.223 -0.249 0.000 2.270 17 L HA 0.108 4.450 4.340 0.005 0.000 0.210 17 L C 1.411 178.132 176.870 -0.248 0.000 1.104 17 L CA 0.774 55.312 54.840 -0.504 0.000 0.804 17 L CB -0.207 41.314 42.059 -0.897 0.000 0.937 17 L HN 0.566 nan 8.230 nan 0.000 0.450 18 D N -0.034 120.326 120.400 -0.066 0.000 2.412 18 D HA -0.151 4.492 4.640 0.005 0.000 0.257 18 D C 0.282 176.673 176.300 0.151 0.000 1.217 18 D CA 0.222 54.274 54.000 0.087 0.000 0.897 18 D CB 0.617 41.453 40.800 0.059 0.000 1.132 18 D HN 0.029 nan 8.370 nan 0.000 0.493 19 N N 0.802 119.653 118.700 0.252 0.000 2.753 19 N HA -0.268 4.475 4.740 0.005 0.000 0.251 19 N C -0.992 174.660 175.510 0.236 0.000 1.097 19 N CA 0.350 53.533 53.050 0.221 0.000 0.786 19 N CB -2.051 36.502 38.487 0.110 0.000 1.137 19 N HN 0.654 nan 8.380 nan 0.000 0.566 20 Y N 1.265 121.692 120.300 0.210 0.000 2.632 20 Y HA 0.180 4.735 4.550 0.009 0.000 0.329 20 Y C 1.451 177.552 175.900 0.334 0.000 1.174 20 Y CA 0.799 59.003 58.100 0.175 0.000 1.469 20 Y CB 0.321 38.784 38.460 0.005 0.000 1.242 20 Y HN 0.234 nan 8.280 nan 0.000 0.540 21 R N 3.882 124.231 120.500 -0.252 0.000 3.758 21 R HA -0.221 4.122 4.340 0.005 0.000 0.299 21 R C 0.804 177.130 176.300 0.043 0.000 1.182 21 R CA 1.237 57.317 56.100 -0.033 0.000 0.809 21 R CB -1.644 28.806 30.300 0.250 0.000 1.249 21 R HN 1.484 nan 8.270 nan 0.000 0.497 22 G N -2.840 105.951 108.800 -0.014 0.000 2.159 22 G HA2 -0.369 3.594 3.960 0.005 0.000 0.256 22 G HA3 -0.369 3.594 3.960 0.005 0.000 0.256 22 G C -0.258 174.520 174.900 -0.203 0.000 0.977 22 G CA 0.342 45.361 45.100 -0.135 0.000 0.652 22 G HN 0.375 nan 8.290 nan 0.000 0.531 23 Y N 2.409 122.782 120.300 0.123 0.000 2.404 23 Y HA 0.516 5.070 4.550 0.006 0.000 0.344 23 Y C 1.267 177.290 175.900 0.204 0.000 0.970 23 Y CA -0.261 57.878 58.100 0.064 0.000 1.180 23 Y CB 1.090 39.421 38.460 -0.215 0.000 1.138 23 Y HN 0.379 nan 8.280 nan 0.000 0.510 24 S N 2.539 118.381 115.700 0.236 0.000 2.566 24 S HA -0.057 4.416 4.470 0.005 0.000 0.280 24 S C 1.239 176.034 174.600 0.325 0.000 1.343 24 S CA -0.744 57.597 58.200 0.235 0.000 1.036 24 S CB 0.720 64.016 63.200 0.160 0.000 0.866 24 S HN 0.771 nan 8.310 nan 0.000 0.526 25 L N 3.241 124.643 121.223 0.298 0.000 2.051 25 L HA -0.023 4.320 4.340 0.005 0.000 0.214 25 L C 2.438 179.465 176.870 0.262 0.000 1.076 25 L CA 2.540 57.559 54.840 0.299 0.000 0.758 25 L CB -1.573 40.588 42.059 0.169 0.000 0.890 25 L HN 1.019 nan 8.230 nan 0.000 0.433 26 G N -1.089 107.847 108.800 0.226 0.000 2.450 26 G HA2 -0.310 3.653 3.960 0.005 0.000 0.220 26 G HA3 -0.310 3.653 3.960 0.005 0.000 0.220 26 G C 1.502 176.519 174.900 0.195 0.000 1.130 26 G CA 0.814 46.066 45.100 0.253 0.000 0.760 26 G HN 0.496 nan 8.290 nan 0.000 0.557 27 N N 0.185 118.976 118.700 0.151 0.000 2.120 27 N HA -0.116 4.627 4.740 0.005 0.000 0.188 27 N C 2.002 177.399 175.510 -0.189 0.000 1.024 27 N CA 1.249 54.336 53.050 0.062 0.000 0.852 27 N CB -0.285 38.207 38.487 0.009 0.000 1.003 27 N HN 0.588 nan 8.380 nan 0.000 0.424 28 W N 1.171 122.411 121.300 -0.099 0.000 2.381 28 W HA -0.041 4.623 4.660 0.008 0.000 0.301 28 W C 2.368 178.744 176.519 -0.238 0.000 1.205 28 W CA 0.109 57.302 57.345 -0.254 0.000 1.285 28 W CB -0.692 28.631 29.460 -0.229 0.000 1.133 28 W HN -0.189 nan 8.180 nan 0.000 0.521 29 V N -0.472 119.470 119.914 0.047 0.000 2.358 29 V HA -0.329 3.794 4.120 0.005 0.000 0.246 29 V C 2.186 178.072 176.094 -0.348 0.000 1.047 29 V CA 1.691 63.966 62.300 -0.042 0.000 1.035 29 V CB -1.225 30.634 31.823 0.059 0.000 0.658 29 V HN 0.422 nan 8.190 nan 0.000 0.452 30 c N 0.446 118.693 118.600 -0.589 0.000 2.413 30 c HA -0.142 4.431 4.570 0.005 0.000 0.276 30 c C 3.116 176.877 174.090 -0.549 0.000 1.236 30 c CA 0.985 56.690 56.329 -1.041 0.000 1.735 30 c CB -1.220 40.965 42.510 -0.542 0.000 2.031 30 c HN 0.588 nan 8.230 nan 0.000 0.474 31 A N 0.471 123.150 122.820 -0.235 0.000 1.883 31 A HA 0.016 4.339 4.320 0.005 0.000 0.217 31 A C 2.502 179.955 177.584 -0.218 0.000 1.186 31 A CA 2.588 54.524 52.037 -0.168 0.000 0.624 31 A CB -1.329 17.431 19.000 -0.399 0.000 0.822 31 A HN 0.897 nan 8.150 nan 0.000 0.444 32 A N -0.192 122.497 122.820 -0.218 0.000 1.902 32 A HA -0.185 4.138 4.320 0.005 0.000 0.217 32 A C 2.062 179.464 177.584 -0.303 0.000 1.181 32 A CA 2.513 54.475 52.037 -0.126 0.000 0.623 32 A CB -0.468 18.553 19.000 0.035 0.000 0.818 32 A HN 0.517 nan 8.150 nan 0.000 0.443 33 K N -0.608 119.393 120.400 -0.666 0.000 2.020 33 K HA -0.148 4.175 4.320 0.005 0.000 0.212 33 K C 1.298 177.399 176.600 -0.831 0.000 1.050 33 K CA 2.085 57.589 56.287 -1.305 0.000 0.929 33 K CB -0.619 30.800 32.500 -1.802 0.000 0.714 33 K HN 0.373 nan 8.250 nan 0.000 0.443 34 F N 1.058 120.802 119.950 -0.344 0.000 2.512 34 F HA 0.136 4.666 4.527 0.006 0.000 0.296 34 F C 2.087 177.825 175.800 -0.103 0.000 1.110 34 F CA 0.488 58.377 58.000 -0.184 0.000 1.446 34 F CB -0.142 38.781 39.000 -0.129 0.000 1.092 34 F HN 0.074 nan 8.300 nan 0.000 0.554 35 E N -0.095 120.131 120.200 0.044 0.000 2.051 35 E HA -0.087 4.266 4.350 0.005 0.000 0.189 35 E C 2.001 178.620 176.600 0.032 0.000 0.979 35 E CA 1.752 58.196 56.400 0.074 0.000 0.803 35 E CB -0.357 29.403 29.700 0.100 0.000 0.761 35 E HN 0.403 nan 8.360 nan 0.000 0.451 36 S N -0.874 114.808 115.700 -0.031 0.000 2.787 36 S HA 0.094 4.567 4.470 0.005 0.000 0.255 36 S C 0.483 175.048 174.600 -0.058 0.000 1.051 36 S CA 0.174 58.367 58.200 -0.011 0.000 1.124 36 S CB 0.225 63.447 63.200 0.037 0.000 1.104 36 S HN 0.064 nan 8.310 nan 0.000 0.623 37 N N 1.211 119.787 118.700 -0.207 0.000 2.721 37 N HA -0.227 4.516 4.740 0.005 0.000 0.249 37 N C -0.437 174.954 175.510 -0.198 0.000 1.072 37 N CA 0.945 53.796 53.050 -0.332 0.000 0.710 37 N CB -2.295 36.109 38.487 -0.138 0.000 0.993 37 N HN 0.589 nan 8.380 nan 0.000 0.547 38 F N -3.946 115.992 119.950 -0.020 0.000 2.884 38 F HA -0.260 4.269 4.527 0.003 0.000 0.294 38 F C 0.794 176.667 175.800 0.121 0.000 0.723 38 F CA 0.619 58.641 58.000 0.036 0.000 1.294 38 F CB -2.090 36.957 39.000 0.078 0.000 1.551 38 F HN 0.389 nan 8.300 nan 0.000 0.363 39 N N 1.069 119.901 118.700 0.220 0.000 2.439 39 N HA 0.255 4.998 4.740 0.005 0.000 0.249 39 N C 1.248 176.855 175.510 0.162 0.000 1.003 39 N CA 0.718 53.875 53.050 0.177 0.000 0.942 39 N CB 1.229 39.780 38.487 0.106 0.000 1.115 39 N HN 0.243 nan 8.380 nan 0.000 0.505 40 T N 0.827 115.498 114.554 0.194 0.000 2.929 40 T HA -0.136 4.217 4.350 0.005 0.000 0.271 40 T C 1.018 175.792 174.700 0.123 0.000 1.085 40 T CA 1.229 63.427 62.100 0.164 0.000 1.125 40 T CB -0.044 68.938 68.868 0.191 0.000 0.874 40 T HN 0.573 nan 8.240 nan 0.000 0.494 41 Q N 0.779 120.642 119.800 0.106 0.000 2.360 41 Q HA 0.451 4.794 4.340 0.005 0.000 0.202 41 Q C 0.877 176.925 176.000 0.080 0.000 0.915 41 Q CA -0.125 55.733 55.803 0.091 0.000 0.943 41 Q CB 0.122 28.903 28.738 0.072 0.000 1.064 41 Q HN 0.698 nan 8.270 nan 0.000 0.511 42 A N 2.034 124.898 122.820 0.074 0.000 2.548 42 A HA 0.198 4.521 4.320 0.005 0.000 0.247 42 A C 0.425 178.018 177.584 0.015 0.000 1.067 42 A CA 0.435 52.498 52.037 0.044 0.000 0.757 42 A CB -0.020 19.008 19.000 0.045 0.000 0.996 42 A HN 0.234 nan 8.150 nan 0.000 0.504 43 T N 0.681 115.212 114.554 -0.037 0.000 2.893 43 T HA 0.699 5.052 4.350 0.005 0.000 0.293 43 T C -0.934 173.684 174.700 -0.136 0.000 1.027 43 T CA -1.065 60.941 62.100 -0.157 0.000 0.988 43 T CB 1.528 70.283 68.868 -0.188 0.000 1.043 43 T HN 0.564 nan 8.240 nan 0.000 0.461 44 N N 1.282 119.871 118.700 -0.186 0.000 2.478 44 N HA 0.330 5.073 4.740 0.005 0.000 0.291 44 N C -1.210 174.225 175.510 -0.126 0.000 1.090 44 N CA -0.728 52.255 53.050 -0.111 0.000 0.911 44 N CB 2.873 41.327 38.487 -0.054 0.000 1.546 44 N HN 0.607 nan 8.380 nan 0.000 0.500 45 R N 1.527 121.972 120.500 -0.091 0.000 2.438 45 R HA 0.254 4.597 4.340 0.005 0.000 0.287 45 R C -0.238 176.038 176.300 -0.041 0.000 1.077 45 R CA -0.108 55.950 56.100 -0.070 0.000 1.034 45 R CB 0.201 30.472 30.300 -0.048 0.000 0.993 45 R HN 0.439 nan 8.270 nan 0.000 0.459 46 N N 1.089 119.770 118.700 -0.033 0.000 2.495 46 N HA 0.067 4.810 4.740 0.005 0.000 0.280 46 N C 0.565 176.065 175.510 -0.016 0.000 1.168 46 N CA 0.129 53.169 53.050 -0.016 0.000 0.978 46 N CB 1.489 39.971 38.487 -0.008 0.000 1.191 46 N HN 0.746 nan 8.380 nan 0.000 0.497 47 T N -2.560 111.988 114.554 -0.010 0.000 2.881 47 T HA -0.192 4.161 4.350 0.005 0.000 0.270 47 T C 0.920 175.610 174.700 -0.015 0.000 1.068 47 T CA 1.204 63.297 62.100 -0.011 0.000 1.131 47 T CB -0.209 68.656 68.868 -0.006 0.000 0.871 47 T HN 0.606 nan 8.240 nan 0.000 0.479 48 D N 1.157 121.545 120.400 -0.019 0.000 2.363 48 D HA 0.189 4.832 4.640 0.005 0.000 0.226 48 D C 1.691 177.968 176.300 -0.038 0.000 1.020 48 D CA 0.725 54.707 54.000 -0.030 0.000 0.892 48 D CB -0.727 40.050 40.800 -0.038 0.000 0.900 48 D HN 0.635 nan 8.370 nan 0.000 0.531 49 G N 0.014 108.796 108.800 -0.031 0.000 2.194 49 G HA2 -0.276 3.687 3.960 0.005 0.000 0.236 49 G HA3 -0.276 3.687 3.960 0.005 0.000 0.236 49 G C 0.465 175.350 174.900 -0.025 0.000 0.987 49 G CA 0.386 45.469 45.100 -0.028 0.000 0.635 49 G HN 0.811 nan 8.290 nan 0.000 0.520 50 S N -0.305 115.376 115.700 -0.033 0.000 2.617 50 S HA 0.723 5.196 4.470 0.005 0.000 0.259 50 S C 0.037 174.634 174.600 -0.004 0.000 1.301 50 S CA 0.815 59.006 58.200 -0.015 0.000 0.984 50 S CB 1.875 65.053 63.200 -0.037 0.000 0.954 50 S HN 0.775 nan 8.310 nan 0.000 0.572 51 T N 1.138 115.708 114.554 0.028 0.000 2.912 51 T HA 0.486 4.839 4.350 0.005 0.000 0.299 51 T C -1.716 172.904 174.700 -0.133 0.000 1.052 51 T CA -0.690 61.340 62.100 -0.117 0.000 0.996 51 T CB 1.518 70.237 68.868 -0.248 0.000 1.070 51 T HN 0.616 nan 8.240 nan 0.000 0.465 52 D N 1.344 121.606 120.400 -0.230 0.000 2.168 52 D HA 0.468 5.111 4.640 0.005 0.000 0.246 52 D C -1.022 175.119 176.300 -0.266 0.000 1.050 52 D CA -0.003 53.947 54.000 -0.084 0.000 0.857 52 D CB 0.902 41.704 40.800 0.005 0.000 1.169 52 D HN 0.403 nan 8.370 nan 0.000 0.453 53 Y N 0.587 120.940 120.300 0.088 0.000 2.350 53 Y HA 0.541 5.096 4.550 0.009 0.000 0.338 53 Y C 1.055 177.004 175.900 0.081 0.000 0.961 53 Y CA -0.406 57.739 58.100 0.076 0.000 1.100 53 Y CB 2.082 40.584 38.460 0.069 0.000 1.179 53 Y HN 0.633 nan 8.280 nan 0.000 0.454 54 G N 1.806 110.724 108.800 0.198 0.000 2.627 54 G HA2 -0.280 3.683 3.960 0.005 0.000 0.214 54 G HA3 -0.280 3.683 3.960 0.005 0.000 0.214 54 G C 0.450 175.420 174.900 0.116 0.000 1.331 54 G CA -0.181 45.011 45.100 0.152 0.000 0.891 54 G HN 0.770 nan 8.290 nan 0.000 0.539 55 I N -0.178 120.446 120.570 0.089 0.000 2.335 55 I HA -0.007 4.166 4.170 0.005 0.000 0.251 55 I C 2.049 178.197 176.117 0.052 0.000 1.129 55 I CA 1.917 63.253 61.300 0.061 0.000 1.402 55 I CB -0.108 37.889 38.000 -0.003 0.000 1.069 55 I HN 0.390 nan 8.210 nan 0.000 0.424 56 L N 0.276 121.554 121.223 0.091 0.000 2.857 56 L HA 0.218 4.561 4.340 0.005 0.000 0.249 56 L C 0.057 177.140 176.870 0.354 0.000 1.172 56 L CA -0.179 54.762 54.840 0.168 0.000 0.980 56 L CB 0.129 42.279 42.059 0.151 0.000 1.299 56 L HN 0.156 nan 8.230 nan 0.000 0.535 57 Q N 1.049 120.990 119.800 0.234 0.000 2.443 57 Q HA -0.182 4.161 4.340 0.005 0.000 0.337 57 Q C -0.167 175.971 176.000 0.231 0.000 1.401 57 Q CA 0.950 56.879 55.803 0.211 0.000 0.943 57 Q CB -1.675 27.174 28.738 0.185 0.000 1.177 57 Q HN 0.502 nan 8.270 nan 0.000 0.394 58 I N 1.117 121.835 120.570 0.246 0.000 2.496 58 I HA 0.040 4.213 4.170 0.005 0.000 0.285 58 I C 1.135 177.437 176.117 0.309 0.000 1.080 58 I CA -0.137 61.293 61.300 0.216 0.000 1.404 58 I CB 0.501 38.608 38.000 0.179 0.000 1.403 58 I HN 0.082 nan 8.210 nan 0.000 0.539 59 N N 3.885 122.794 118.700 0.348 0.000 2.444 59 N HA 0.038 4.781 4.740 0.005 0.000 0.271 59 N C 0.979 176.688 175.510 0.332 0.000 1.069 59 N CA -0.092 53.154 53.050 0.327 0.000 0.965 59 N CB 1.355 40.019 38.487 0.294 0.000 1.092 59 N HN 0.640 nan 8.380 nan 0.000 0.476 60 S N 3.251 119.109 115.700 0.264 0.000 2.474 60 S HA -0.134 4.339 4.470 0.005 0.000 0.235 60 S C 1.743 176.327 174.600 -0.027 0.000 0.997 60 S CA 0.448 58.744 58.200 0.159 0.000 0.949 60 S CB -0.015 63.318 63.200 0.221 0.000 0.766 60 S HN 0.593 nan 8.310 nan 0.000 0.517 61 R N 0.419 120.852 120.500 -0.112 0.000 2.127 61 R HA -0.012 4.331 4.340 0.005 0.000 0.238 61 R C 1.077 176.925 176.300 -0.754 0.000 1.134 61 R CA 1.858 57.690 56.100 -0.447 0.000 0.975 61 R CB -0.548 29.457 30.300 -0.492 0.000 0.865 61 R HN 0.710 nan 8.270 nan 0.000 0.447 62 W N -3.834 117.272 121.300 -0.324 0.000 3.231 62 W HA 0.235 4.896 4.660 0.003 0.000 0.234 62 W C 1.181 177.279 176.519 -0.701 0.000 1.099 62 W CA -0.618 56.288 57.345 -0.731 0.000 1.467 62 W CB -0.117 28.512 29.460 -1.384 0.000 0.800 62 W HN -0.026 nan 8.180 nan 0.000 0.739 63 W N -0.039 121.373 121.300 0.186 0.000 2.915 63 W HA 0.282 4.942 4.660 0.001 0.000 0.276 63 W C 0.699 177.248 176.519 0.049 0.000 1.215 63 W CA -0.036 57.377 57.345 0.112 0.000 1.514 63 W CB -0.018 29.496 29.460 0.090 0.000 1.017 63 W HN -0.304 nan 8.180 nan 0.000 0.598 64 c N -0.674 118.039 118.600 0.188 0.000 3.090 64 c HA 0.658 5.231 4.570 0.005 0.000 0.305 64 c C -0.616 173.467 174.090 -0.012 0.000 1.292 64 c CA -1.374 54.993 56.329 0.064 0.000 1.482 64 c CB 0.956 43.471 42.510 0.008 0.000 1.897 64 c HN 0.156 nan 8.230 nan 0.000 0.469 65 N N 0.931 119.601 118.700 -0.050 0.000 2.422 65 N HA 0.462 5.205 4.740 0.005 0.000 0.266 65 N C 0.199 175.647 175.510 -0.105 0.000 1.007 65 N CA -0.012 53.000 53.050 -0.062 0.000 0.941 65 N CB 0.988 39.448 38.487 -0.045 0.000 1.115 65 N HN 0.857 nan 8.380 nan 0.000 0.492 66 D N 2.132 122.486 120.400 -0.077 0.000 2.469 66 D HA 0.188 4.831 4.640 0.005 0.000 0.213 66 D C 1.087 177.378 176.300 -0.014 0.000 1.135 66 D CA 0.207 54.170 54.000 -0.062 0.000 0.834 66 D CB -0.329 40.473 40.800 0.003 0.000 1.009 66 D HN 0.675 nan 8.370 nan 0.000 0.507 67 G N 2.015 110.803 108.800 -0.021 0.000 2.189 67 G HA2 -0.385 3.578 3.960 0.005 0.000 0.267 67 G HA3 -0.385 3.578 3.960 0.005 0.000 0.267 67 G C 0.841 175.736 174.900 -0.009 0.000 0.975 67 G CA 0.563 45.654 45.100 -0.016 0.000 0.644 67 G HN 0.675 nan 8.290 nan 0.000 0.537 68 R N -1.121 119.380 120.500 0.001 0.000 2.592 68 R HA 0.416 4.759 4.340 0.005 0.000 0.439 68 R C -0.350 175.946 176.300 -0.007 0.000 0.995 68 R CA 0.260 56.361 56.100 0.002 0.000 1.141 68 R CB -0.016 30.296 30.300 0.020 0.000 1.495 68 R HN 0.149 nan 8.270 nan 0.000 0.579 69 T N 2.605 117.143 114.554 -0.026 0.000 3.250 69 T HA 0.337 4.690 4.350 0.005 0.000 0.391 69 T C -2.656 171.993 174.700 -0.086 0.000 1.502 69 T CA -1.538 60.529 62.100 -0.054 0.000 1.320 69 T CB 1.475 70.307 68.868 -0.059 0.000 1.102 69 T HN 0.022 nan 8.240 nan 0.000 0.610 70 P HA 0.237 nan 4.420 nan 0.000 0.262 70 P C 1.177 178.408 177.300 -0.115 0.000 1.182 70 P CA 0.996 64.048 63.100 -0.080 0.000 0.761 70 P CB 0.298 31.961 31.700 -0.062 0.000 0.795 71 G N 1.875 110.606 108.800 -0.114 0.000 2.179 71 G HA2 -0.253 3.710 3.960 0.005 0.000 0.260 71 G HA3 -0.253 3.710 3.960 0.005 0.000 0.260 71 G C 0.442 175.212 174.900 -0.215 0.000 0.977 71 G CA 0.338 45.354 45.100 -0.140 0.000 0.641 71 G HN 0.812 nan 8.290 nan 0.000 0.533 72 S N -0.147 115.414 115.700 -0.231 0.000 2.624 72 S HA 0.811 5.284 4.470 0.005 0.000 0.263 72 S C 0.600 175.056 174.600 -0.239 0.000 1.287 72 S CA -0.448 57.554 58.200 -0.330 0.000 0.990 72 S CB 1.745 64.779 63.200 -0.277 0.000 0.950 72 S HN 0.476 nan 8.310 nan 0.000 0.561 73 R N 0.725 121.071 120.500 -0.258 0.000 2.797 73 R HA 0.479 4.822 4.340 0.005 0.000 0.251 73 R C -0.656 175.594 176.300 -0.083 0.000 1.107 73 R CA -0.827 55.204 56.100 -0.115 0.000 1.084 73 R CB 0.105 30.393 30.300 -0.019 0.000 1.205 73 R HN 0.808 nan 8.270 nan 0.000 0.515 74 N N 1.193 119.875 118.700 -0.031 0.000 2.765 74 N HA 0.167 4.910 4.740 0.005 0.000 0.277 74 N C 0.187 175.729 175.510 0.054 0.000 1.750 74 N CA -0.024 53.033 53.050 0.012 0.000 0.827 74 N CB 0.058 38.546 38.487 0.002 0.000 1.200 74 N HN 0.513 nan 8.380 nan 0.000 0.494 75 L N -0.635 120.633 121.223 0.075 0.000 2.291 75 L HA 0.015 4.358 4.340 0.005 0.000 0.214 75 L C 1.323 178.332 176.870 0.233 0.000 1.120 75 L CA 0.676 55.594 54.840 0.131 0.000 0.799 75 L CB -0.053 42.034 42.059 0.046 0.000 0.925 75 L HN 0.443 nan 8.230 nan 0.000 0.446 76 c N 0.006 118.767 118.600 0.267 0.000 2.626 76 c HA 0.116 4.689 4.570 0.005 0.000 0.266 76 c C 0.946 175.096 174.090 0.100 0.000 1.317 76 c CA -0.409 56.033 56.329 0.188 0.000 1.716 76 c CB -1.789 40.834 42.510 0.188 0.000 1.819 76 c HN 0.665 nan 8.230 nan 0.000 0.578 77 N N 1.024 119.773 118.700 0.083 0.000 2.714 77 N HA -0.184 4.559 4.740 0.005 0.000 0.253 77 N C -0.661 174.865 175.510 0.027 0.000 1.024 77 N CA 0.891 53.968 53.050 0.045 0.000 0.726 77 N CB -1.353 37.157 38.487 0.039 0.000 0.908 77 N HN 0.788 nan 8.380 nan 0.000 0.542 78 I N -4.985 115.599 120.570 0.022 0.000 2.827 78 I HA 0.665 4.838 4.170 0.005 0.000 0.298 78 I C -2.729 173.371 176.117 -0.029 0.000 1.235 78 I CA -2.625 58.674 61.300 -0.001 0.000 1.021 78 I CB 2.582 40.583 38.000 0.001 0.000 1.259 78 I HN -0.303 nan 8.210 nan 0.000 0.427 79 P HA 0.106 nan 4.420 nan 0.000 0.268 79 P C 0.572 177.781 177.300 -0.152 0.000 1.204 79 P CA -0.110 62.936 63.100 -0.090 0.000 0.768 79 P CB 1.056 32.714 31.700 -0.070 0.000 0.842 80 c N 1.905 120.333 118.600 -0.286 0.000 2.411 80 c HA -0.143 4.430 4.570 0.005 0.000 0.279 80 c C 2.973 176.795 174.090 -0.446 0.000 1.288 80 c CA 1.785 57.778 56.329 -0.560 0.000 1.764 80 c CB -1.877 39.838 42.510 -1.325 0.000 1.974 80 c HN 0.718 nan 8.230 nan 0.000 0.498 81 S N 2.047 117.584 115.700 -0.273 0.000 2.400 81 S HA -0.155 4.317 4.470 0.005 0.000 0.232 81 S C 1.935 176.509 174.600 -0.043 0.000 1.025 81 S CA 1.434 59.575 58.200 -0.098 0.000 0.993 81 S CB -0.561 62.609 63.200 -0.049 0.000 0.808 81 S HN 0.660 nan 8.310 nan 0.000 0.478 82 A N 1.524 124.310 122.820 -0.057 0.000 2.070 82 A HA 0.209 4.532 4.320 0.005 0.000 0.220 82 A C 2.091 179.668 177.584 -0.011 0.000 1.159 82 A CA 1.055 53.076 52.037 -0.027 0.000 0.656 82 A CB -0.738 18.244 19.000 -0.030 0.000 0.800 82 A HN 0.595 nan 8.150 nan 0.000 0.453 83 L N -0.840 120.378 121.223 -0.009 0.000 2.599 83 L HA 0.115 4.458 4.340 0.005 0.000 0.230 83 L C 1.263 178.181 176.870 0.081 0.000 1.141 83 L CA 0.134 54.997 54.840 0.038 0.000 0.877 83 L CB -0.064 42.038 42.059 0.071 0.000 1.009 83 L HN 0.348 nan 8.230 nan 0.000 0.447 84 L N -1.244 120.025 121.223 0.077 0.000 2.693 84 L HA 0.164 4.507 4.340 0.005 0.000 0.235 84 L C 1.185 178.100 176.870 0.076 0.000 1.127 84 L CA -0.231 54.669 54.840 0.100 0.000 0.914 84 L CB 0.146 42.278 42.059 0.122 0.000 1.193 84 L HN 0.206 nan 8.230 nan 0.000 0.502 85 S N -0.632 115.100 115.700 0.054 0.000 2.584 85 S HA 0.018 4.491 4.470 0.005 0.000 0.270 85 S C 1.451 176.094 174.600 0.071 0.000 1.346 85 S CA -0.027 58.201 58.200 0.046 0.000 1.018 85 S CB 1.346 64.561 63.200 0.025 0.000 0.899 85 S HN 0.322 nan 8.310 nan 0.000 0.542 86 S N -0.204 115.533 115.700 0.062 0.000 2.423 86 S HA -0.106 4.367 4.470 0.005 0.000 0.231 86 S C 0.514 175.191 174.600 0.128 0.000 1.014 86 S CA 0.757 59.003 58.200 0.077 0.000 0.965 86 S CB -0.574 62.633 63.200 0.012 0.000 0.785 86 S HN 0.854 nan 8.310 nan 0.000 0.495 87 D N 1.834 122.282 120.400 0.079 0.000 2.277 87 D HA 0.159 4.802 4.640 0.005 0.000 0.249 87 D C 1.051 177.346 176.300 -0.009 0.000 1.134 87 D CA -0.461 53.578 54.000 0.065 0.000 0.863 87 D CB 1.024 41.849 40.800 0.042 0.000 1.143 87 D HN 0.484 nan 8.370 nan 0.000 0.458 88 I N 1.042 121.551 120.570 -0.102 0.000 3.735 88 I HA -0.010 4.163 4.170 0.005 0.000 0.310 88 I C 1.261 177.144 176.117 -0.391 0.000 1.270 88 I CA -0.236 60.919 61.300 -0.241 0.000 1.207 88 I CB -0.095 37.708 38.000 -0.329 0.000 1.013 88 I HN 0.103 nan 8.210 nan 0.000 0.452 89 T N 1.937 116.250 114.554 -0.402 0.000 2.635 89 T HA -0.238 4.115 4.350 0.005 0.000 0.267 89 T C 2.168 176.753 174.700 -0.192 0.000 1.040 89 T CA 2.209 64.111 62.100 -0.331 0.000 1.156 89 T CB -0.323 68.487 68.868 -0.097 0.000 0.863 89 T HN 0.648 nan 8.240 nan 0.000 0.430 90 A N 1.212 123.959 122.820 -0.121 0.000 1.877 90 A HA -0.116 4.207 4.320 0.005 0.000 0.216 90 A C 2.651 180.181 177.584 -0.089 0.000 1.186 90 A CA 2.116 54.106 52.037 -0.078 0.000 0.620 90 A CB -0.985 17.989 19.000 -0.044 0.000 0.822 90 A HN 0.444 nan 8.150 nan 0.000 0.443 91 S N -0.565 115.075 115.700 -0.101 0.000 2.368 91 S HA -0.134 4.339 4.470 0.005 0.000 0.225 91 S C 1.917 176.424 174.600 -0.156 0.000 1.030 91 S CA 1.458 59.604 58.200 -0.089 0.000 0.999 91 S CB -0.469 62.687 63.200 -0.073 0.000 0.844 91 S HN 0.348 nan 8.310 nan 0.000 0.459 92 V N 2.906 122.671 119.914 -0.248 0.000 2.295 92 V HA -0.176 3.947 4.120 0.005 0.000 0.246 92 V C 2.157 178.063 176.094 -0.313 0.000 1.049 92 V CA 1.621 63.718 62.300 -0.339 0.000 1.024 92 V CB -0.825 30.770 31.823 -0.379 0.000 0.648 92 V HN 0.413 nan 8.190 nan 0.000 0.447 93 N N -0.487 118.079 118.700 -0.222 0.000 2.104 93 N HA -0.205 4.538 4.740 0.005 0.000 0.190 93 N C 1.860 177.278 175.510 -0.153 0.000 1.024 93 N CA 1.872 54.816 53.050 -0.176 0.000 0.853 93 N CB -0.934 37.493 38.487 -0.100 0.000 1.008 93 N HN 0.562 nan 8.380 nan 0.000 0.424 94 c N 0.866 119.396 118.600 -0.117 0.000 2.446 94 c HA 0.152 4.725 4.570 0.005 0.000 0.277 94 c C 2.780 176.768 174.090 -0.170 0.000 1.275 94 c CA 0.916 57.187 56.329 -0.096 0.000 1.727 94 c CB -1.242 41.247 42.510 -0.035 0.000 2.010 94 c HN 0.478 nan 8.230 nan 0.000 0.486 95 A N 0.347 123.093 122.820 -0.124 0.000 1.940 95 A HA -0.210 4.113 4.320 0.005 0.000 0.219 95 A C 2.177 179.725 177.584 -0.059 0.000 1.176 95 A CA 1.913 53.962 52.037 0.020 0.000 0.631 95 A CB -0.597 18.406 19.000 0.005 0.000 0.814 95 A HN 0.768 nan 8.150 nan 0.000 0.446 96 K N -0.210 120.003 120.400 -0.312 0.000 2.063 96 K HA -0.165 4.158 4.320 0.005 0.000 0.208 96 K C 2.060 178.627 176.600 -0.054 0.000 1.048 96 K CA 1.746 57.783 56.287 -0.417 0.000 0.928 96 K CB -0.167 31.882 32.500 -0.752 0.000 0.713 96 K HN 0.469 nan 8.250 nan 0.000 0.442 97 K N 0.626 120.966 120.400 -0.099 0.000 2.057 97 K HA -0.068 4.255 4.320 0.005 0.000 0.206 97 K C 2.117 178.602 176.600 -0.191 0.000 1.050 97 K CA 1.184 57.439 56.287 -0.054 0.000 0.935 97 K CB -0.118 32.377 32.500 -0.007 0.000 0.715 97 K HN 0.089 nan 8.250 nan 0.000 0.439 98 I N 0.466 120.733 120.570 -0.504 0.000 2.179 98 I HA -0.245 3.928 4.170 0.005 0.000 0.242 98 I C 2.306 178.256 176.117 -0.278 0.000 1.088 98 I CA 0.934 61.737 61.300 -0.827 0.000 1.357 98 I CB -0.242 37.062 38.000 -1.160 0.000 1.051 98 I HN -0.023 nan 8.210 nan 0.000 0.409 99 V N -0.137 119.803 119.914 0.043 0.000 2.970 99 V HA -0.149 3.974 4.120 0.005 0.000 0.260 99 V C 2.026 178.225 176.094 0.176 0.000 1.100 99 V CA 1.818 64.237 62.300 0.198 0.000 1.122 99 V CB -0.090 32.006 31.823 0.454 0.000 0.721 99 V HN 0.367 nan 8.190 nan 0.000 0.483 100 S N -0.563 115.234 115.700 0.161 0.000 2.575 100 S HA -0.019 4.454 4.470 0.005 0.000 0.215 100 S C 1.346 176.000 174.600 0.090 0.000 0.966 100 S CA 0.644 58.931 58.200 0.145 0.000 0.911 100 S CB -0.038 63.266 63.200 0.174 0.000 0.780 100 S HN 0.734 nan 8.310 nan 0.000 0.514 101 D N 0.865 121.304 120.400 0.066 0.000 2.348 101 D HA 0.113 4.756 4.640 0.005 0.000 0.216 101 D C 1.470 177.792 176.300 0.037 0.000 0.970 101 D CA 1.133 55.177 54.000 0.074 0.000 0.889 101 D CB -0.025 40.853 40.800 0.130 0.000 0.912 101 D HN 0.442 nan 8.370 nan 0.000 0.524 102 G N -0.432 108.390 108.800 0.036 0.000 2.797 102 G HA2 -0.203 3.760 3.960 0.005 0.000 0.195 102 G HA3 -0.203 3.760 3.960 0.005 0.000 0.195 102 G C 0.856 175.777 174.900 0.035 0.000 1.026 102 G CA -0.111 45.006 45.100 0.029 0.000 0.759 102 G HN 0.202 nan 8.290 nan 0.000 0.475 103 N N 1.794 120.509 118.700 0.026 0.000 2.214 103 N HA 0.377 5.119 4.740 0.005 0.000 0.214 103 N C 1.536 177.076 175.510 0.050 0.000 1.132 103 N CA 1.304 54.377 53.050 0.038 0.000 0.856 103 N CB 0.948 39.447 38.487 0.020 0.000 1.020 103 N HN 1.162 nan 8.380 nan 0.000 0.509 104 G N 1.989 110.825 108.800 0.059 0.000 2.594 104 G HA2 -0.358 3.605 3.960 0.005 0.000 0.297 104 G HA3 -0.358 3.605 3.960 0.005 0.000 0.297 104 G C 0.853 175.627 174.900 -0.209 0.000 1.273 104 G CA 0.421 45.550 45.100 0.049 0.000 0.974 104 G HN 0.273 nan 8.290 nan 0.000 0.552 105 M N 1.585 120.749 119.600 -0.725 0.000 2.659 105 M HA 0.027 4.510 4.480 0.005 0.000 0.243 105 M C 2.043 178.175 176.300 -0.279 0.000 1.111 105 M CA 0.547 55.274 55.300 -0.956 0.000 1.070 105 M CB -0.372 30.658 32.600 -2.616 0.000 1.525 105 M HN 0.478 nan 8.290 nan 0.000 0.517 106 N N 1.216 119.918 118.700 0.004 0.000 2.430 106 N HA -0.108 4.635 4.740 0.005 0.000 0.186 106 N C 1.674 177.261 175.510 0.129 0.000 1.032 106 N CA 1.207 54.410 53.050 0.254 0.000 0.893 106 N CB -0.102 38.518 38.487 0.222 0.000 0.957 106 N HN 0.368 nan 8.380 nan 0.000 0.442 107 A N 0.773 123.575 122.820 -0.029 0.000 1.978 107 A HA -0.136 4.187 4.320 0.005 0.000 0.220 107 A C 0.798 178.226 177.584 -0.260 0.000 1.170 107 A CA 0.692 52.590 52.037 -0.231 0.000 0.636 107 A CB -0.378 18.288 19.000 -0.557 0.000 0.810 107 A HN 0.332 nan 8.150 nan 0.000 0.448 108 W N 0.596 121.890 121.300 -0.009 0.000 2.360 108 W HA 0.363 5.023 4.660 0.001 0.000 0.344 108 W C 0.663 177.265 176.519 0.138 0.000 1.025 108 W CA -0.756 56.620 57.345 0.052 0.000 1.480 108 W CB 0.595 30.062 29.460 0.012 0.000 1.350 108 W HN 0.030 nan 8.180 nan 0.000 0.382 109 V N 3.533 123.590 119.914 0.239 0.000 2.392 109 V HA -0.349 3.774 4.120 0.005 0.000 0.249 109 V C 2.358 178.557 176.094 0.174 0.000 1.059 109 V CA 2.574 64.982 62.300 0.180 0.000 1.051 109 V CB -0.970 30.917 31.823 0.107 0.000 0.658 109 V HN 0.662 nan 8.190 nan 0.000 0.455 110 A N -0.943 121.996 122.820 0.198 0.000 1.933 110 A HA -0.286 4.037 4.320 0.005 0.000 0.218 110 A C 1.941 179.620 177.584 0.158 0.000 1.175 110 A CA 1.938 54.062 52.037 0.144 0.000 0.628 110 A CB -0.864 18.239 19.000 0.172 0.000 0.814 110 A HN 0.764 nan 8.150 nan 0.000 0.444 111 W N 0.560 121.910 121.300 0.083 0.000 2.355 111 W HA -0.186 4.478 4.660 0.006 0.000 0.309 111 W C 2.404 178.933 176.519 0.017 0.000 1.206 111 W CA 2.054 59.407 57.345 0.015 0.000 1.284 111 W CB -0.223 29.200 29.460 -0.062 0.000 1.145 111 W HN 0.291 nan 8.180 nan 0.000 0.502 112 R N 0.238 120.833 120.500 0.158 0.000 2.091 112 R HA -0.202 4.141 4.340 0.005 0.000 0.238 112 R C 1.810 177.984 176.300 -0.209 0.000 1.136 112 R CA 2.029 58.075 56.100 -0.090 0.000 0.959 112 R CB -0.611 29.776 30.300 0.145 0.000 0.856 112 R HN 0.175 nan 8.270 nan 0.000 0.437 113 N N -0.106 118.525 118.700 -0.114 0.000 2.416 113 N HA -0.038 4.705 4.740 0.005 0.000 0.177 113 N C 0.995 176.385 175.510 -0.200 0.000 1.036 113 N CA 0.920 53.892 53.050 -0.131 0.000 0.901 113 N CB 0.246 38.683 38.487 -0.082 0.000 0.976 113 N HN 0.307 nan 8.380 nan 0.000 0.444 114 R N -1.724 118.630 120.500 -0.244 0.000 2.513 114 R HA 0.323 4.666 4.340 0.005 0.000 0.245 114 R C 0.949 177.142 176.300 -0.179 0.000 0.908 114 R CA 0.048 55.965 56.100 -0.304 0.000 1.023 114 R CB 0.551 30.485 30.300 -0.610 0.000 1.338 114 R HN 0.120 nan 8.270 nan 0.000 0.575 115 c N 0.367 118.787 118.600 -0.299 0.000 2.553 115 c HA 0.195 4.768 4.570 0.005 0.000 0.447 115 c C 0.933 174.699 174.090 -0.540 0.000 1.351 115 c CA -0.501 55.645 56.329 -0.306 0.000 2.354 115 c CB 0.169 42.480 42.510 -0.332 0.000 2.905 115 c HN 0.248 nan 8.230 nan 0.000 0.554 116 K N 1.340 121.094 120.400 -1.076 0.000 2.491 116 K HA 0.284 4.607 4.320 0.005 0.000 0.279 116 K C 1.185 177.560 176.600 -0.375 0.000 1.026 116 K CA 1.299 56.998 56.287 -0.980 0.000 1.070 116 K CB -0.224 31.581 32.500 -1.157 0.000 0.887 116 K HN 0.665 nan 8.250 nan 0.000 0.481 117 G N 2.483 111.174 108.800 -0.183 0.000 2.184 117 G HA2 -0.325 3.638 3.960 0.005 0.000 0.264 117 G HA3 -0.325 3.638 3.960 0.005 0.000 0.264 117 G C 0.260 175.134 174.900 -0.043 0.000 0.975 117 G CA 0.767 45.821 45.100 -0.076 0.000 0.642 117 G HN 0.853 nan 8.290 nan 0.000 0.536 118 T N -2.109 112.420 114.554 -0.041 0.000 2.810 118 T HA 0.507 4.860 4.350 0.005 0.000 0.277 118 T C 0.150 174.885 174.700 0.058 0.000 0.973 118 T CA 0.345 62.454 62.100 0.015 0.000 0.949 118 T CB 1.702 70.599 68.868 0.048 0.000 1.075 118 T HN 0.116 nan 8.240 nan 0.000 0.537 119 D N 0.978 121.416 120.400 0.063 0.000 2.545 119 D HA 0.117 4.760 4.640 0.005 0.000 0.227 119 D C 1.552 177.923 176.300 0.120 0.000 1.150 119 D CA -0.369 53.669 54.000 0.063 0.000 1.046 119 D CB -0.509 40.302 40.800 0.019 0.000 1.098 119 D HN 0.506 nan 8.370 nan 0.000 0.502 120 V N 1.022 121.051 119.914 0.191 0.000 2.759 120 V HA -0.149 3.973 4.120 0.005 0.000 0.256 120 V C 2.068 178.349 176.094 0.311 0.000 1.080 120 V CA 0.924 63.433 62.300 0.347 0.000 1.101 120 V CB -0.456 31.551 31.823 0.307 0.000 0.698 120 V HN 0.396 nan 8.190 nan 0.000 0.477 121 Q N 1.420 121.324 119.800 0.173 0.000 2.234 121 Q HA -0.191 4.152 4.340 0.005 0.000 0.206 121 Q C 2.220 178.271 176.000 0.085 0.000 0.980 121 Q CA 2.151 58.031 55.803 0.128 0.000 0.869 121 Q CB -0.433 28.354 28.738 0.080 0.000 0.912 121 Q HN 0.740 nan 8.270 nan 0.000 0.436 122 A N -0.209 122.614 122.820 0.004 0.000 1.986 122 A HA -0.203 4.120 4.320 0.005 0.000 0.220 122 A C 1.718 179.198 177.584 -0.173 0.000 1.171 122 A CA 1.460 53.411 52.037 -0.143 0.000 0.640 122 A CB -1.294 17.532 19.000 -0.289 0.000 0.811 122 A HN 0.594 nan 8.150 nan 0.000 0.451 123 W N 0.043 121.378 121.300 0.058 0.000 2.465 123 W HA 0.019 4.683 4.660 0.007 0.000 0.268 123 W C 1.763 178.312 176.519 0.050 0.000 1.242 123 W CA 0.964 58.348 57.345 0.065 0.000 1.248 123 W CB -0.146 29.362 29.460 0.080 0.000 1.118 123 W HN 0.521 nan 8.180 nan 0.000 0.587 124 I N -2.255 118.448 120.570 0.222 0.000 4.025 124 I HA 0.319 4.492 4.170 0.005 0.000 0.336 124 I C 0.917 177.079 176.117 0.075 0.000 1.390 124 I CA -0.535 60.847 61.300 0.137 0.000 1.099 124 I CB -0.306 37.770 38.000 0.127 0.000 1.049 124 I HN -0.303 nan 8.210 nan 0.000 0.394 125 R N 2.345 122.873 120.500 0.046 0.000 2.421 125 R HA 0.271 4.614 4.340 0.005 0.000 0.305 125 R C 1.218 177.525 176.300 0.012 0.000 1.039 125 R CA 1.349 57.458 56.100 0.015 0.000 1.003 125 R CB 0.309 30.598 30.300 -0.018 0.000 0.959 125 R HN 0.627 nan 8.270 nan 0.000 0.427 126 G N 2.824 111.632 108.800 0.013 0.000 2.199 126 G HA2 -0.294 3.669 3.960 0.005 0.000 0.254 126 G HA3 -0.294 3.669 3.960 0.005 0.000 0.254 126 G C 0.093 175.002 174.900 0.016 0.000 0.982 126 G CA 0.070 45.176 45.100 0.011 0.000 0.632 126 G HN 0.663 nan 8.290 nan 0.000 0.529 127 c N 1.180 119.795 118.600 0.024 0.000 2.585 127 c HA 0.547 5.119 4.570 0.005 0.000 0.406 127 c C 1.300 175.402 174.090 0.019 0.000 1.312 127 c CA -0.613 55.730 56.329 0.024 0.000 1.924 127 c CB 0.434 42.963 42.510 0.032 0.000 2.578 127 c HN 0.537 nan 8.230 nan 0.000 0.580 128 R N 3.090 123.598 120.500 0.015 0.000 2.309 128 R HA 0.459 4.802 4.340 0.005 0.000 0.331 128 R C -0.694 175.613 176.300 0.012 0.000 1.116 128 R CA 0.176 56.283 56.100 0.012 0.000 0.970 128 R CB -0.145 30.160 30.300 0.008 0.000 1.024 128 R HN 0.713 nan 8.270 nan 0.000 0.472 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.343 4.340 0.005 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.072 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502