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 1ic5_1_Y 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 0.000 176.570 176.600 -0.049 0.000 0.988 1 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 1 K CB 0.000 32.395 32.500 -0.175 0.000 1.064 2 V N 4.137 124.007 119.914 -0.073 0.000 2.350 2 V HA 0.572 4.693 4.120 0.000 0.000 0.285 2 V C -0.988 175.088 176.094 -0.030 0.000 1.014 2 V CA -0.469 61.855 62.300 0.039 0.000 0.831 2 V CB 0.390 32.273 31.823 0.102 0.000 1.000 2 V HN 0.644 nan 8.190 nan 0.000 0.433 3 F N 4.541 124.499 119.950 0.013 0.000 2.459 3 F HA 0.621 5.148 4.527 0.000 0.000 0.346 3 F C 1.517 177.227 175.800 -0.151 0.000 1.128 3 F CA 1.357 59.293 58.000 -0.108 0.000 1.268 3 F CB 1.007 39.865 39.000 -0.237 0.000 1.161 3 F HN 0.750 nan 8.300 nan 0.000 0.583 4 G N 2.160 110.970 108.800 0.016 0.000 2.537 4 G HA2 0.192 4.152 3.960 0.000 0.000 0.273 4 G HA3 0.192 4.152 3.960 0.000 0.000 0.273 4 G C 0.781 175.524 174.900 -0.262 0.000 1.189 4 G CA -0.588 44.489 45.100 -0.038 0.000 0.881 4 G HN 0.783 nan 8.290 nan 0.000 0.535 5 R N -0.240 120.089 120.500 -0.284 0.000 2.080 5 R HA -0.140 4.200 4.340 0.000 0.000 0.236 5 R C 2.320 178.536 176.300 -0.140 0.000 1.137 5 R CA 2.263 58.184 56.100 -0.298 0.000 0.943 5 R CB -0.611 29.766 30.300 0.128 0.000 0.846 5 R HN 0.530 nan 8.270 nan 0.000 0.431 6 c N 0.370 118.947 118.600 -0.039 0.000 2.446 6 c HA 0.024 4.595 4.570 0.000 0.000 0.279 6 c C 2.465 176.549 174.090 -0.009 0.000 1.366 6 c CA 0.389 56.714 56.329 -0.006 0.000 1.763 6 c CB -0.634 41.885 42.510 0.015 0.000 1.929 6 c HN 0.640 nan 8.230 nan 0.000 0.509 7 E N 0.794 120.995 120.200 0.002 0.000 2.046 7 E HA -0.186 4.164 4.350 0.000 0.000 0.190 7 E C 2.071 178.728 176.600 0.095 0.000 0.982 7 E CA 0.909 57.362 56.400 0.089 0.000 0.800 7 E CB -0.149 29.630 29.700 0.131 0.000 0.756 7 E HN 0.481 nan 8.360 nan 0.000 0.449 8 L N 0.925 122.110 121.223 -0.064 0.000 2.093 8 L HA -0.033 4.307 4.340 0.000 0.000 0.208 8 L C 2.248 178.958 176.870 -0.268 0.000 1.085 8 L CA 2.050 56.616 54.840 -0.457 0.000 0.755 8 L CB -0.591 41.034 42.059 -0.725 0.000 0.904 8 L HN 0.172 nan 8.230 nan 0.000 0.435 9 A N -0.625 122.110 122.820 -0.140 0.000 1.898 9 A HA -0.034 4.286 4.320 0.000 0.000 0.216 9 A C 2.435 180.000 177.584 -0.032 0.000 1.181 9 A CA 1.557 53.563 52.037 -0.051 0.000 0.620 9 A CB -1.079 17.933 19.000 0.020 0.000 0.819 9 A HN 0.526 nan 8.150 nan 0.000 0.442 10 A N -0.124 122.685 122.820 -0.017 0.000 1.933 10 A HA 0.183 4.503 4.320 0.000 0.000 0.218 10 A C 2.476 180.063 177.584 0.005 0.000 1.175 10 A CA 2.000 54.041 52.037 0.006 0.000 0.628 10 A CB -0.925 18.088 19.000 0.021 0.000 0.814 10 A HN 1.001 nan 8.150 nan 0.000 0.444 11 A N -0.569 122.244 122.820 -0.012 0.000 1.898 11 A HA -0.075 4.245 4.320 0.000 0.000 0.216 11 A C 2.218 179.800 177.584 -0.004 0.000 1.181 11 A CA 1.684 53.730 52.037 0.015 0.000 0.620 11 A CB -0.522 18.455 19.000 -0.038 0.000 0.819 11 A HN 0.516 nan 8.150 nan 0.000 0.442 12 M N -0.912 118.612 119.600 -0.127 0.000 2.279 12 M HA -0.116 4.364 4.480 0.000 0.000 0.264 12 M C 2.200 178.452 176.300 -0.080 0.000 1.062 12 M CA 1.404 56.614 55.300 -0.149 0.000 1.099 12 M CB -0.187 32.301 32.600 -0.186 0.000 1.394 12 M HN 0.375 nan 8.290 nan 0.000 0.426 13 K N 0.461 120.843 120.400 -0.030 0.000 2.062 13 K HA -0.122 4.198 4.320 0.000 0.000 0.205 13 K C 2.116 178.706 176.600 -0.016 0.000 1.051 13 K CA 0.974 57.255 56.287 -0.011 0.000 0.941 13 K CB -0.042 32.464 32.500 0.009 0.000 0.719 13 K HN 0.224 nan 8.250 nan 0.000 0.440 14 R N -0.131 120.368 120.500 -0.002 0.000 2.148 14 R HA -0.093 4.247 4.340 0.000 0.000 0.227 14 R C 1.150 177.354 176.300 -0.160 0.000 1.103 14 R CA 1.047 57.116 56.100 -0.052 0.000 0.983 14 R CB -0.060 30.231 30.300 -0.016 0.000 0.874 14 R HN 0.363 nan 8.270 nan 0.000 0.451 15 H N -0.760 118.240 119.070 -0.117 0.000 2.547 15 H HA 0.077 4.633 4.556 0.000 0.000 0.274 15 H C 0.578 175.791 175.328 -0.191 0.000 1.024 15 H CA 0.705 56.658 56.048 -0.158 0.000 1.155 15 H CB 0.525 30.164 29.762 -0.206 0.000 1.344 15 H HN 0.540 nan 8.280 nan 0.000 0.598 16 G N 1.346 110.092 108.800 -0.091 0.000 2.198 16 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 16 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 16 G C 0.773 175.597 174.900 -0.127 0.000 1.042 16 G CA 0.227 45.279 45.100 -0.081 0.000 0.791 16 G HN 0.430 nan 8.290 nan 0.000 0.502 17 L N -0.447 120.659 121.223 -0.196 0.000 2.640 17 L HA 0.254 4.594 4.340 0.000 0.000 0.230 17 L C 0.917 177.789 176.870 0.003 0.000 1.123 17 L CA -0.252 54.380 54.840 -0.346 0.000 0.900 17 L CB 0.313 41.821 42.059 -0.919 0.000 1.146 17 L HN 0.155 nan 8.230 nan 0.000 0.484 18 D N 1.406 121.850 120.400 0.072 0.000 2.344 18 D HA 0.013 4.654 4.640 0.000 0.000 0.253 18 D C 0.340 176.752 176.300 0.187 0.000 1.255 18 D CA 0.339 54.433 54.000 0.156 0.000 0.894 18 D CB 0.155 41.016 40.800 0.102 0.000 1.067 18 D HN 0.045 nan 8.370 nan 0.000 0.492 19 N N 2.894 121.751 118.700 0.262 0.000 2.862 19 N HA -0.272 4.468 4.740 0.000 0.000 0.248 19 N C -1.364 174.286 175.510 0.232 0.000 1.116 19 N CA 0.223 53.400 53.050 0.212 0.000 0.727 19 N CB -1.999 36.560 38.487 0.119 0.000 1.083 19 N HN 0.446 nan 8.380 nan 0.000 0.555 20 Y N 1.773 122.205 120.300 0.219 0.000 2.359 20 Y HA 0.380 4.931 4.550 0.000 0.000 0.334 20 Y C 0.732 176.791 175.900 0.263 0.000 1.058 20 Y CA -0.309 57.897 58.100 0.176 0.000 1.244 20 Y CB 0.566 39.090 38.460 0.106 0.000 1.187 20 Y HN 0.148 nan 8.280 nan 0.000 0.510 21 R N 4.508 124.813 120.500 -0.325 0.000 3.301 21 R HA -0.208 4.132 4.340 0.000 0.000 0.249 21 R C 0.977 177.253 176.300 -0.040 0.000 0.964 21 R CA 0.924 56.917 56.100 -0.179 0.000 0.653 21 R CB -2.230 27.972 30.300 -0.163 0.000 1.043 21 R HN 1.390 nan 8.270 nan 0.000 0.454 22 G N -1.321 107.438 108.800 -0.068 0.000 2.166 22 G HA2 -0.374 3.586 3.960 0.000 0.000 0.260 22 G HA3 -0.374 3.586 3.960 0.000 0.000 0.260 22 G C -0.327 174.428 174.900 -0.241 0.000 0.986 22 G CA 0.688 45.690 45.100 -0.164 0.000 0.683 22 G HN 0.456 nan 8.290 nan 0.000 0.527 23 Y N 1.604 121.982 120.300 0.130 0.000 2.334 23 Y HA 0.547 5.098 4.550 0.000 0.000 0.336 23 Y C 1.021 177.022 175.900 0.168 0.000 0.960 23 Y CA -0.471 57.686 58.100 0.094 0.000 1.164 23 Y CB 1.490 39.934 38.460 -0.026 0.000 1.155 23 Y HN 0.373 nan 8.280 nan 0.000 0.478 24 S N 2.488 118.336 115.700 0.247 0.000 2.579 24 S HA 0.020 4.490 4.470 0.000 0.000 0.275 24 S C 1.187 175.954 174.600 0.278 0.000 1.345 24 S CA -0.724 57.613 58.200 0.227 0.000 1.031 24 S CB 0.817 64.112 63.200 0.157 0.000 0.892 24 S HN 0.777 nan 8.310 nan 0.000 0.529 25 L N 2.998 124.393 121.223 0.286 0.000 2.051 25 L HA -0.007 4.333 4.340 0.000 0.000 0.214 25 L C 2.409 179.437 176.870 0.264 0.000 1.076 25 L CA 2.542 57.567 54.840 0.309 0.000 0.758 25 L CB -1.447 40.730 42.059 0.196 0.000 0.890 25 L HN 1.010 nan 8.230 nan 0.000 0.433 26 G N -1.245 107.688 108.800 0.223 0.000 2.448 26 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 26 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 26 G C 1.484 176.493 174.900 0.183 0.000 1.127 26 G CA 0.683 45.934 45.100 0.252 0.000 0.766 26 G HN 0.463 nan 8.290 nan 0.000 0.552 27 N N 0.402 119.165 118.700 0.105 0.000 2.069 27 N HA -0.132 4.608 4.740 0.000 0.000 0.191 27 N C 1.975 177.346 175.510 -0.232 0.000 1.031 27 N CA 1.313 54.361 53.050 -0.004 0.000 0.852 27 N CB -0.317 38.047 38.487 -0.204 0.000 1.018 27 N HN 0.608 nan 8.380 nan 0.000 0.423 28 W N 1.158 122.402 121.300 -0.094 0.000 2.358 28 W HA -0.070 4.590 4.660 -0.000 0.000 0.303 28 W C 2.408 178.815 176.519 -0.186 0.000 1.208 28 W CA 0.147 57.350 57.345 -0.236 0.000 1.274 28 W CB -0.817 28.507 29.460 -0.226 0.000 1.138 28 W HN -0.183 nan 8.180 nan 0.000 0.515 29 V N -0.224 119.751 119.914 0.102 0.000 2.295 29 V HA -0.346 3.774 4.120 0.000 0.000 0.246 29 V C 2.188 178.194 176.094 -0.147 0.000 1.049 29 V CA 1.786 64.122 62.300 0.060 0.000 1.024 29 V CB -1.383 30.543 31.823 0.171 0.000 0.648 29 V HN 0.446 nan 8.190 nan 0.000 0.447 30 c N 0.462 118.838 118.600 -0.374 0.000 2.413 30 c HA -0.113 4.457 4.570 0.000 0.000 0.277 30 c C 3.072 176.970 174.090 -0.321 0.000 1.265 30 c CA 0.823 56.644 56.329 -0.847 0.000 1.752 30 c CB -1.276 40.850 42.510 -0.639 0.000 1.998 30 c HN 0.587 nan 8.230 nan 0.000 0.489 31 A N 0.400 123.142 122.820 -0.129 0.000 1.877 31 A HA 0.087 4.407 4.320 0.000 0.000 0.216 31 A C 2.505 180.005 177.584 -0.139 0.000 1.186 31 A CA 2.271 54.254 52.037 -0.089 0.000 0.620 31 A CB -1.232 17.561 19.000 -0.344 0.000 0.822 31 A HN 0.850 nan 8.150 nan 0.000 0.443 32 A N 0.001 122.737 122.820 -0.141 0.000 1.933 32 A HA -0.160 4.160 4.320 0.000 0.000 0.218 32 A C 2.058 179.519 177.584 -0.206 0.000 1.175 32 A CA 2.376 54.374 52.037 -0.065 0.000 0.628 32 A CB -0.431 18.622 19.000 0.088 0.000 0.814 32 A HN 0.550 nan 8.150 nan 0.000 0.444 33 K N -0.649 119.468 120.400 -0.472 0.000 2.026 33 K HA -0.099 4.221 4.320 0.000 0.000 0.208 33 K C 1.294 177.357 176.600 -0.895 0.000 1.048 33 K CA 2.029 57.632 56.287 -1.140 0.000 0.929 33 K CB -0.560 31.004 32.500 -1.560 0.000 0.713 33 K HN 0.404 nan 8.250 nan 0.000 0.439 34 F N 0.683 120.427 119.950 -0.343 0.000 2.664 34 F HA 0.149 4.676 4.527 0.000 0.000 0.296 34 F C 2.100 177.840 175.800 -0.100 0.000 1.125 34 F CA 0.270 58.156 58.000 -0.191 0.000 1.444 34 F CB 0.209 39.121 39.000 -0.146 0.000 1.114 34 F HN 0.042 nan 8.300 nan 0.000 0.576 35 E N -0.191 120.036 120.200 0.045 0.000 2.086 35 E HA -0.049 4.301 4.350 0.000 0.000 0.190 35 E C 1.896 178.520 176.600 0.039 0.000 0.975 35 E CA 1.538 57.993 56.400 0.091 0.000 0.813 35 E CB -0.175 29.606 29.700 0.135 0.000 0.768 35 E HN 0.368 nan 8.360 nan 0.000 0.457 36 S N -0.752 114.936 115.700 -0.021 0.000 2.787 36 S HA 0.119 4.589 4.470 0.000 0.000 0.255 36 S C 0.421 174.983 174.600 -0.064 0.000 1.051 36 S CA 0.117 58.311 58.200 -0.009 0.000 1.124 36 S CB 0.272 63.497 63.200 0.041 0.000 1.104 36 S HN 0.079 nan 8.310 nan 0.000 0.623 37 N N 1.010 119.584 118.700 -0.211 0.000 2.747 37 N HA -0.205 4.535 4.740 0.000 0.000 0.249 37 N C -0.454 174.972 175.510 -0.139 0.000 1.107 37 N CA 0.855 53.721 53.050 -0.306 0.000 0.707 37 N CB -2.303 36.090 38.487 -0.157 0.000 1.054 37 N HN 0.496 nan 8.380 nan 0.000 0.555 38 F N -3.599 116.332 119.950 -0.032 0.000 3.034 38 F HA -0.272 4.255 4.527 0.000 0.000 0.286 38 F C 0.773 176.641 175.800 0.112 0.000 0.804 38 F CA 0.805 58.828 58.000 0.039 0.000 1.161 38 F CB -2.103 36.942 39.000 0.075 0.000 1.317 38 F HN 0.447 nan 8.300 nan 0.000 0.453 39 N N 0.863 119.691 118.700 0.213 0.000 2.426 39 N HA 0.281 5.021 4.740 0.000 0.000 0.257 39 N C 1.165 176.769 175.510 0.156 0.000 1.002 39 N CA 0.585 53.734 53.050 0.165 0.000 0.942 39 N CB 1.266 39.810 38.487 0.095 0.000 1.112 39 N HN 0.192 nan 8.380 nan 0.000 0.499 40 T N 0.568 115.226 114.554 0.173 0.000 3.051 40 T HA -0.069 4.281 4.350 0.000 0.000 0.269 40 T C 0.724 175.490 174.700 0.109 0.000 1.127 40 T CA 1.014 63.201 62.100 0.146 0.000 1.107 40 T CB 0.015 68.975 68.868 0.154 0.000 0.898 40 T HN 0.454 nan 8.240 nan 0.000 0.517 41 Q N 0.582 120.436 119.800 0.090 0.000 2.282 41 Q HA 0.499 4.839 4.340 0.000 0.000 0.206 41 Q C 0.886 176.929 176.000 0.072 0.000 0.878 41 Q CA 0.068 55.920 55.803 0.081 0.000 0.944 41 Q CB 0.280 29.054 28.738 0.059 0.000 1.100 41 Q HN 0.719 nan 8.270 nan 0.000 0.509 42 A N 1.178 124.037 122.820 0.066 0.000 2.483 42 A HA 0.339 4.659 4.320 0.000 0.000 0.238 42 A C 0.029 177.621 177.584 0.013 0.000 1.070 42 A CA 0.609 52.669 52.037 0.038 0.000 0.770 42 A CB 0.359 19.383 19.000 0.040 0.000 1.008 42 A HN 0.066 nan 8.150 nan 0.000 0.497 43 T N 1.585 116.117 114.554 -0.037 0.000 2.933 43 T HA 0.536 4.886 4.350 0.000 0.000 0.305 43 T C -0.990 173.635 174.700 -0.125 0.000 1.092 43 T CA -0.489 61.526 62.100 -0.142 0.000 1.008 43 T CB 1.146 69.925 68.868 -0.149 0.000 1.102 43 T HN 0.784 nan 8.240 nan 0.000 0.469 44 N N 1.216 119.815 118.700 -0.168 0.000 2.454 44 N HA 0.407 5.148 4.740 0.000 0.000 0.291 44 N C -1.120 174.322 175.510 -0.113 0.000 1.079 44 N CA -0.615 52.376 53.050 -0.098 0.000 0.893 44 N CB 1.525 39.987 38.487 -0.042 0.000 1.512 44 N HN 0.351 nan 8.380 nan 0.000 0.497 45 R N 2.222 122.673 120.500 -0.081 0.000 2.265 45 R HA 0.389 4.729 4.340 0.000 0.000 0.314 45 R C -0.402 175.881 176.300 -0.028 0.000 1.053 45 R CA -0.442 55.622 56.100 -0.060 0.000 0.931 45 R CB 0.370 30.641 30.300 -0.049 0.000 1.024 45 R HN 0.597 nan 8.270 nan 0.000 0.457 46 N N 0.279 118.970 118.700 -0.014 0.000 2.476 46 N HA 0.062 4.802 4.740 0.000 0.000 0.276 46 N C 1.091 176.603 175.510 0.003 0.000 1.204 46 N CA -0.067 52.984 53.050 0.002 0.000 0.974 46 N CB 1.408 39.905 38.487 0.017 0.000 1.204 46 N HN 0.606 nan 8.380 nan 0.000 0.543 47 T N -1.462 113.098 114.554 0.009 0.000 2.635 47 T HA -0.261 4.089 4.350 0.000 0.000 0.267 47 T C 1.016 175.718 174.700 0.004 0.000 1.040 47 T CA 1.759 63.863 62.100 0.007 0.000 1.156 47 T CB -0.599 68.275 68.868 0.011 0.000 0.863 47 T HN 0.673 nan 8.240 nan 0.000 0.430 48 D N 1.734 122.138 120.400 0.007 0.000 2.368 48 D HA 0.178 4.818 4.640 0.000 0.000 0.250 48 D C 1.615 177.907 176.300 -0.014 0.000 1.142 48 D CA 0.838 54.837 54.000 -0.002 0.000 0.925 48 D CB -1.061 39.742 40.800 0.003 0.000 0.896 48 D HN 0.829 nan 8.370 nan 0.000 0.525 49 G N -0.248 108.545 108.800 -0.012 0.000 2.284 49 G HA2 -0.319 3.641 3.960 0.000 0.000 0.247 49 G HA3 -0.319 3.641 3.960 0.000 0.000 0.247 49 G C 0.486 175.379 174.900 -0.013 0.000 1.012 49 G CA 0.558 45.648 45.100 -0.016 0.000 0.618 49 G HN 0.923 nan 8.290 nan 0.000 0.521 50 S N -0.253 115.440 115.700 -0.011 0.000 2.645 50 S HA 0.729 5.199 4.470 0.000 0.000 0.266 50 S C -0.034 174.575 174.600 0.016 0.000 1.258 50 S CA 0.763 58.968 58.200 0.008 0.000 0.990 50 S CB 2.058 65.261 63.200 0.005 0.000 0.967 50 S HN 0.690 nan 8.310 nan 0.000 0.556 51 T N 1.504 116.079 114.554 0.035 0.000 2.876 51 T HA 0.489 4.839 4.350 0.000 0.000 0.289 51 T C -1.559 173.083 174.700 -0.098 0.000 1.014 51 T CA -0.649 61.391 62.100 -0.098 0.000 0.986 51 T CB 1.381 70.093 68.868 -0.259 0.000 1.021 51 T HN 0.633 nan 8.240 nan 0.000 0.458 52 D N 1.539 121.828 120.400 -0.184 0.000 2.193 52 D HA 0.428 5.068 4.640 0.000 0.000 0.244 52 D C -0.976 175.201 176.300 -0.204 0.000 1.064 52 D CA -0.014 53.963 54.000 -0.038 0.000 0.845 52 D CB 1.052 41.875 40.800 0.039 0.000 1.148 52 D HN 0.424 nan 8.370 nan 0.000 0.464 53 Y N 0.437 120.798 120.300 0.103 0.000 2.376 53 Y HA 0.523 5.073 4.550 0.000 0.000 0.340 53 Y C 1.104 177.058 175.900 0.090 0.000 0.965 53 Y CA -0.393 57.760 58.100 0.087 0.000 1.078 53 Y CB 2.199 40.707 38.460 0.079 0.000 1.193 53 Y HN 0.631 nan 8.280 nan 0.000 0.452 54 G N 2.050 110.981 108.800 0.218 0.000 2.725 54 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 54 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 54 G C 0.541 175.517 174.900 0.125 0.000 1.357 54 G CA -0.225 44.973 45.100 0.163 0.000 0.866 54 G HN 0.835 nan 8.290 nan 0.000 0.548 55 I N -0.165 120.468 120.570 0.104 0.000 2.657 55 I HA -0.018 4.152 4.170 0.000 0.000 0.261 55 I C 1.779 177.930 176.117 0.058 0.000 1.212 55 I CA 1.540 62.888 61.300 0.081 0.000 1.453 55 I CB -0.196 37.836 38.000 0.053 0.000 1.092 55 I HN 0.382 nan 8.210 nan 0.000 0.452 56 L N 0.125 121.404 121.223 0.094 0.000 2.906 56 L HA 0.177 4.517 4.340 0.000 0.000 0.255 56 L C 0.072 177.152 176.870 0.350 0.000 1.166 56 L CA -0.088 54.836 54.840 0.140 0.000 0.977 56 L CB 0.312 42.420 42.059 0.082 0.000 1.313 56 L HN 0.179 nan 8.230 nan 0.000 0.549 57 Q N 1.460 121.404 119.800 0.241 0.000 2.443 57 Q HA -0.195 4.145 4.340 0.000 0.000 0.337 57 Q C -0.238 175.918 176.000 0.260 0.000 1.401 57 Q CA 0.754 56.695 55.803 0.231 0.000 0.943 57 Q CB -1.389 27.472 28.738 0.205 0.000 1.177 57 Q HN 0.258 nan 8.270 nan 0.000 0.394 58 I N 1.007 121.739 120.570 0.269 0.000 2.598 58 I HA 0.011 4.181 4.170 0.000 0.000 0.284 58 I C 1.146 177.469 176.117 0.344 0.000 1.140 58 I CA -0.172 61.273 61.300 0.242 0.000 1.420 58 I CB 0.044 38.171 38.000 0.212 0.000 1.387 58 I HN 0.188 nan 8.210 nan 0.000 0.553 59 N N 3.223 122.171 118.700 0.413 0.000 2.514 59 N HA 0.071 4.812 4.740 0.000 0.000 0.277 59 N C 1.152 176.883 175.510 0.368 0.000 1.126 59 N CA 0.047 53.333 53.050 0.394 0.000 0.978 59 N CB 0.973 39.695 38.487 0.391 0.000 1.106 59 N HN 0.578 nan 8.380 nan 0.000 0.461 60 S N 3.093 118.959 115.700 0.277 0.000 2.453 60 S HA -0.069 4.401 4.470 0.000 0.000 0.231 60 S C 1.765 176.357 174.600 -0.013 0.000 1.005 60 S CA 0.413 58.716 58.200 0.173 0.000 0.949 60 S CB -0.098 63.246 63.200 0.239 0.000 0.774 60 S HN 0.657 nan 8.310 nan 0.000 0.510 61 R N -0.384 120.045 120.500 -0.118 0.000 2.073 61 R HA 0.035 4.375 4.340 0.000 0.000 0.229 61 R C 1.507 177.375 176.300 -0.720 0.000 1.120 61 R CA 1.613 57.444 56.100 -0.449 0.000 0.967 61 R CB -0.121 29.822 30.300 -0.595 0.000 0.862 61 R HN 0.609 nan 8.270 nan 0.000 0.436 62 W N -1.893 119.208 121.300 -0.331 0.000 2.699 62 W HA 0.122 4.782 4.660 0.000 0.000 0.267 62 W C 1.472 177.552 176.519 -0.731 0.000 1.182 62 W CA -0.373 56.538 57.345 -0.724 0.000 1.453 62 W CB -0.275 28.337 29.460 -1.413 0.000 1.054 62 W HN 0.062 nan 8.180 nan 0.000 0.595 63 W N -0.456 120.965 121.300 0.201 0.000 2.699 63 W HA 0.205 4.866 4.660 0.000 0.000 0.265 63 W C 0.892 177.443 176.519 0.053 0.000 1.210 63 W CA 0.129 57.545 57.345 0.118 0.000 1.414 63 W CB -0.502 29.019 29.460 0.102 0.000 1.043 63 W HN -0.319 nan 8.180 nan 0.000 0.599 64 c N -0.417 118.307 118.600 0.207 0.000 3.044 64 c HA 0.677 5.247 4.570 0.000 0.000 0.315 64 c C -0.516 173.574 174.090 0.001 0.000 1.320 64 c CA -1.274 55.102 56.329 0.079 0.000 1.582 64 c CB 1.024 43.546 42.510 0.019 0.000 2.039 64 c HN 0.170 nan 8.230 nan 0.000 0.466 65 N N 0.864 119.538 118.700 -0.044 0.000 2.424 65 N HA 0.417 5.158 4.740 0.000 0.000 0.271 65 N C -0.187 175.275 175.510 -0.079 0.000 0.985 65 N CA -0.184 52.835 53.050 -0.052 0.000 0.921 65 N CB 1.087 39.549 38.487 -0.042 0.000 1.149 65 N HN 0.859 nan 8.380 nan 0.000 0.492 66 D N 2.164 122.536 120.400 -0.047 0.000 2.440 66 D HA 0.193 4.833 4.640 0.000 0.000 0.216 66 D C 1.177 177.478 176.300 0.002 0.000 1.150 66 D CA 0.087 54.071 54.000 -0.026 0.000 0.832 66 D CB -0.490 40.362 40.800 0.088 0.000 0.992 66 D HN 0.701 nan 8.370 nan 0.000 0.502 67 G N 1.718 110.509 108.800 -0.015 0.000 2.249 67 G HA2 -0.440 3.520 3.960 0.000 0.000 0.269 67 G HA3 -0.440 3.520 3.960 0.000 0.000 0.269 67 G C 1.194 176.090 174.900 -0.007 0.000 0.979 67 G CA 0.834 45.926 45.100 -0.013 0.000 0.644 67 G HN 0.525 nan 8.290 nan 0.000 0.546 68 R N -0.106 120.398 120.500 0.007 0.000 2.397 68 R HA 0.200 4.540 4.340 0.000 0.000 0.241 68 R C -0.119 176.176 176.300 -0.008 0.000 0.914 68 R CA 0.574 56.678 56.100 0.006 0.000 1.071 68 R CB 0.356 30.671 30.300 0.025 0.000 1.116 68 R HN 0.339 nan 8.270 nan 0.000 0.524 69 T N 2.367 116.909 114.554 -0.020 0.000 2.749 69 T HA 0.240 4.590 4.350 0.000 0.000 0.287 69 T C -2.000 172.648 174.700 -0.087 0.000 0.970 69 T CA -1.576 60.494 62.100 -0.050 0.000 0.980 69 T CB 2.127 70.965 68.868 -0.050 0.000 0.924 69 T HN -0.180 nan 8.240 nan 0.000 0.456 70 P HA -0.129 nan 4.420 nan 0.000 0.220 70 P C 1.256 178.473 177.300 -0.138 0.000 0.963 70 P CA 0.808 63.847 63.100 -0.101 0.000 1.015 70 P CB -0.177 31.466 31.700 -0.097 0.000 0.609 71 G N -0.252 108.436 108.800 -0.187 0.000 3.180 71 G HA2 0.131 4.091 3.960 0.000 0.000 0.252 71 G HA3 0.131 4.091 3.960 0.000 0.000 0.252 71 G C 0.144 174.863 174.900 -0.302 0.000 0.871 71 G CA 0.007 44.973 45.100 -0.224 0.000 1.979 71 G HN 0.397 nan 8.290 nan 0.000 0.624 72 S N 0.359 115.916 115.700 -0.238 0.000 2.546 72 S HA 0.088 4.558 4.470 0.000 0.000 0.290 72 S C 1.494 175.961 174.600 -0.222 0.000 1.262 72 S CA -0.220 57.839 58.200 -0.234 0.000 1.083 72 S CB 0.533 63.649 63.200 -0.139 0.000 0.859 72 S HN 0.513 nan 8.310 nan 0.000 0.495 73 R N 3.637 123.978 120.500 -0.265 0.000 2.279 73 R HA 0.184 4.524 4.340 0.000 0.000 0.195 73 R C 0.690 176.935 176.300 -0.091 0.000 0.905 73 R CA 0.362 56.359 56.100 -0.172 0.000 1.044 73 R CB -0.970 29.237 30.300 -0.154 0.000 1.056 73 R HN 0.963 nan 8.270 nan 0.000 0.535 74 N N 1.478 120.130 118.700 -0.080 0.000 2.725 74 N HA -0.183 4.557 4.740 0.000 0.000 0.251 74 N C 0.527 176.065 175.510 0.048 0.000 1.031 74 N CA -0.237 52.811 53.050 -0.003 0.000 0.720 74 N CB -0.635 37.845 38.487 -0.011 0.000 0.930 74 N HN 0.164 nan 8.380 nan 0.000 0.543 75 L N -0.924 120.338 121.223 0.064 0.000 2.127 75 L HA -0.219 4.121 4.340 0.000 0.000 0.211 75 L C 2.136 179.153 176.870 0.245 0.000 1.089 75 L CA 1.395 56.325 54.840 0.149 0.000 0.757 75 L CB -0.199 41.945 42.059 0.143 0.000 0.899 75 L HN 0.541 nan 8.230 nan 0.000 0.434 76 c N -0.618 118.158 118.600 0.292 0.000 2.626 76 c HA 0.064 4.634 4.570 0.000 0.000 0.266 76 c C 1.294 175.454 174.090 0.117 0.000 1.317 76 c CA -0.440 56.014 56.329 0.209 0.000 1.716 76 c CB -2.086 40.542 42.510 0.197 0.000 1.819 76 c HN 0.676 nan 8.230 nan 0.000 0.578 77 N N 0.670 119.426 118.700 0.093 0.000 2.696 77 N HA -0.225 4.515 4.740 0.000 0.000 0.256 77 N C -0.765 174.768 175.510 0.038 0.000 1.031 77 N CA 0.311 53.392 53.050 0.051 0.000 0.730 77 N CB -0.675 37.839 38.487 0.046 0.000 0.894 77 N HN 0.684 nan 8.380 nan 0.000 0.544 78 I N 0.712 121.302 120.570 0.033 0.000 2.743 78 I HA 0.396 4.566 4.170 0.000 0.000 0.292 78 I C -2.447 173.658 176.117 -0.020 0.000 1.343 78 I CA -1.857 59.448 61.300 0.009 0.000 1.038 78 I CB 2.263 40.275 38.000 0.020 0.000 1.311 78 I HN -0.083 nan 8.210 nan 0.000 0.426 79 P HA 0.097 nan 4.420 nan 0.000 0.271 79 P C 0.654 177.860 177.300 -0.156 0.000 1.216 79 P CA -0.043 63.006 63.100 -0.085 0.000 0.771 79 P CB 0.890 32.551 31.700 -0.065 0.000 0.864 80 c N 1.936 120.359 118.600 -0.296 0.000 2.403 80 c HA -0.152 4.418 4.570 0.000 0.000 0.279 80 c C 3.051 176.851 174.090 -0.484 0.000 1.269 80 c CA 1.681 57.652 56.329 -0.597 0.000 1.774 80 c CB -1.980 39.699 42.510 -1.385 0.000 1.993 80 c HN 0.748 nan 8.230 nan 0.000 0.496 81 S N 2.208 117.732 115.700 -0.293 0.000 2.387 81 S HA -0.208 4.262 4.470 0.000 0.000 0.230 81 S C 1.888 176.451 174.600 -0.061 0.000 1.035 81 S CA 1.764 59.893 58.200 -0.117 0.000 1.014 81 S CB -0.497 62.665 63.200 -0.062 0.000 0.836 81 S HN 0.672 nan 8.310 nan 0.000 0.466 82 A N 0.895 123.675 122.820 -0.066 0.000 2.172 82 A HA 0.321 4.641 4.320 0.000 0.000 0.216 82 A C 2.013 179.591 177.584 -0.011 0.000 1.154 82 A CA 0.860 52.881 52.037 -0.028 0.000 0.701 82 A CB -0.605 18.378 19.000 -0.028 0.000 0.789 82 A HN 0.636 nan 8.150 nan 0.000 0.465 83 L N -0.940 120.278 121.223 -0.010 0.000 2.592 83 L HA 0.216 4.556 4.340 0.000 0.000 0.227 83 L C 0.210 177.126 176.870 0.077 0.000 1.127 83 L CA 0.039 54.900 54.840 0.035 0.000 0.884 83 L CB -0.008 42.089 42.059 0.064 0.000 1.065 83 L HN 0.255 nan 8.230 nan 0.000 0.457 84 L N -0.273 120.996 121.223 0.077 0.000 2.956 84 L HA 0.282 4.622 4.340 0.000 0.000 0.232 84 L C 0.283 177.193 176.870 0.067 0.000 1.291 84 L CA 0.016 54.916 54.840 0.099 0.000 1.122 84 L CB 0.411 42.546 42.059 0.126 0.000 1.461 84 L HN 0.045 nan 8.230 nan 0.000 0.470 85 S N -1.568 114.166 115.700 0.057 0.000 2.671 85 S HA 0.425 4.895 4.470 0.000 0.000 0.299 85 S C 0.889 175.521 174.600 0.054 0.000 1.116 85 S CA -0.403 57.822 58.200 0.043 0.000 0.912 85 S CB 2.138 65.355 63.200 0.029 0.000 1.130 85 S HN 0.167 nan 8.310 nan 0.000 0.501 86 S N 1.076 116.800 115.700 0.039 0.000 2.446 86 S HA 0.073 4.543 4.470 0.000 0.000 0.225 86 S C 0.255 174.904 174.600 0.082 0.000 1.016 86 S CA 0.310 58.535 58.200 0.043 0.000 0.943 86 S CB -0.251 62.940 63.200 -0.014 0.000 0.786 86 S HN 0.775 nan 8.310 nan 0.000 0.508 87 D N 1.916 122.348 120.400 0.053 0.000 2.343 87 D HA 0.054 4.694 4.640 0.000 0.000 0.255 87 D C 0.996 177.296 176.300 0.001 0.000 1.187 87 D CA -0.280 53.747 54.000 0.045 0.000 0.875 87 D CB 0.491 41.312 40.800 0.036 0.000 1.136 87 D HN 0.351 nan 8.370 nan 0.000 0.469 88 I N 0.794 121.311 120.570 -0.090 0.000 3.684 88 I HA -0.001 4.169 4.170 0.000 0.000 0.304 88 I C 1.333 177.285 176.117 -0.275 0.000 1.278 88 I CA -0.323 60.848 61.300 -0.215 0.000 1.272 88 I CB -0.271 37.512 38.000 -0.361 0.000 1.029 88 I HN 0.110 nan 8.210 nan 0.000 0.458 89 T N 2.177 116.635 114.554 -0.161 0.000 2.544 89 T HA -0.298 4.053 4.350 0.000 0.000 0.264 89 T C 2.193 176.865 174.700 -0.046 0.000 1.096 89 T CA 2.432 64.518 62.100 -0.024 0.000 1.181 89 T CB -0.514 68.411 68.868 0.094 0.000 0.864 89 T HN 0.620 nan 8.240 nan 0.000 0.415 90 A N 1.234 124.036 122.820 -0.031 0.000 1.892 90 A HA -0.153 4.167 4.320 0.000 0.000 0.218 90 A C 2.659 180.216 177.584 -0.044 0.000 1.188 90 A CA 2.325 54.346 52.037 -0.026 0.000 0.631 90 A CB -1.109 17.885 19.000 -0.011 0.000 0.822 90 A HN 0.450 nan 8.150 nan 0.000 0.447 91 S N -0.701 114.965 115.700 -0.057 0.000 2.370 91 S HA -0.134 4.336 4.470 0.000 0.000 0.226 91 S C 1.885 176.410 174.600 -0.125 0.000 1.033 91 S CA 1.487 59.653 58.200 -0.058 0.000 1.011 91 S CB -0.422 62.745 63.200 -0.055 0.000 0.852 91 S HN 0.361 nan 8.310 nan 0.000 0.457 92 V N 2.532 122.329 119.914 -0.195 0.000 2.379 92 V HA -0.125 3.995 4.120 0.000 0.000 0.245 92 V C 2.113 178.060 176.094 -0.247 0.000 1.044 92 V CA 1.447 63.576 62.300 -0.285 0.000 1.036 92 V CB -0.787 30.854 31.823 -0.303 0.000 0.664 92 V HN 0.388 nan 8.190 nan 0.000 0.453 93 N N -0.331 118.282 118.700 -0.145 0.000 2.069 93 N HA -0.196 4.544 4.740 0.000 0.000 0.191 93 N C 1.893 177.343 175.510 -0.100 0.000 1.031 93 N CA 1.850 54.831 53.050 -0.114 0.000 0.852 93 N CB -0.928 37.528 38.487 -0.051 0.000 1.018 93 N HN 0.564 nan 8.380 nan 0.000 0.423 94 c N 0.847 119.405 118.600 -0.070 0.000 2.453 94 c HA 0.125 4.695 4.570 0.000 0.000 0.277 94 c C 2.741 176.760 174.090 -0.118 0.000 1.262 94 c CA 1.080 57.379 56.329 -0.051 0.000 1.718 94 c CB -1.285 41.220 42.510 -0.008 0.000 2.031 94 c HN 0.472 nan 8.230 nan 0.000 0.480 95 A N 0.257 123.014 122.820 -0.105 0.000 1.978 95 A HA -0.211 4.109 4.320 0.000 0.000 0.220 95 A C 2.171 179.719 177.584 -0.061 0.000 1.170 95 A CA 1.970 54.012 52.037 0.007 0.000 0.636 95 A CB -0.596 18.383 19.000 -0.035 0.000 0.810 95 A HN 0.788 nan 8.150 nan 0.000 0.448 96 K N -0.524 119.721 120.400 -0.259 0.000 2.097 96 K HA -0.135 4.185 4.320 0.000 0.000 0.206 96 K C 2.180 178.792 176.600 0.020 0.000 1.049 96 K CA 1.567 57.661 56.287 -0.322 0.000 0.933 96 K CB -0.100 32.001 32.500 -0.665 0.000 0.717 96 K HN 0.533 nan 8.250 nan 0.000 0.442 97 K N 1.262 121.652 120.400 -0.018 0.000 2.062 97 K HA -0.063 4.257 4.320 0.000 0.000 0.205 97 K C 1.997 178.578 176.600 -0.032 0.000 1.051 97 K CA 0.908 57.221 56.287 0.043 0.000 0.941 97 K CB 0.004 32.549 32.500 0.076 0.000 0.719 97 K HN 0.008 nan 8.250 nan 0.000 0.440 98 I N 0.646 121.027 120.570 -0.315 0.000 2.151 98 I HA -0.288 3.882 4.170 0.000 0.000 0.243 98 I C 2.254 178.261 176.117 -0.184 0.000 1.080 98 I CA 1.108 62.017 61.300 -0.653 0.000 1.339 98 I CB -0.252 37.131 38.000 -1.028 0.000 1.039 98 I HN 0.048 nan 8.210 nan 0.000 0.409 99 V N -0.171 119.792 119.914 0.082 0.000 3.141 99 V HA -0.163 3.957 4.120 0.000 0.000 0.265 99 V C 2.051 178.275 176.094 0.217 0.000 1.126 99 V CA 1.749 64.176 62.300 0.213 0.000 1.141 99 V CB -0.090 31.986 31.823 0.422 0.000 0.743 99 V HN 0.355 nan 8.190 nan 0.000 0.492 100 S N -0.512 115.304 115.700 0.193 0.000 2.593 100 S HA 0.047 4.517 4.470 0.000 0.000 0.217 100 S C 0.547 175.217 174.600 0.116 0.000 0.966 100 S CA 0.049 58.347 58.200 0.163 0.000 0.914 100 S CB -0.170 63.130 63.200 0.165 0.000 0.776 100 S HN 0.831 nan 8.310 nan 0.000 0.523 101 D N -0.047 120.417 120.400 0.107 0.000 2.348 101 D HA 0.422 5.062 4.640 0.000 0.000 0.249 101 D C 1.483 177.824 176.300 0.068 0.000 1.110 101 D CA -0.011 54.042 54.000 0.088 0.000 0.967 101 D CB 0.742 41.607 40.800 0.108 0.000 1.139 101 D HN 0.022 nan 8.370 nan 0.000 0.466 102 G N 1.104 109.932 108.800 0.047 0.000 2.498 102 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 102 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 102 G C 1.196 176.124 174.900 0.047 0.000 1.119 102 G CA 0.171 45.297 45.100 0.044 0.000 0.766 102 G HN 0.500 nan 8.290 nan 0.000 0.552 103 N N 0.991 119.708 118.700 0.029 0.000 2.494 103 N HA 0.029 4.769 4.740 0.000 0.000 0.182 103 N C 1.930 177.464 175.510 0.039 0.000 1.076 103 N CA 0.869 53.933 53.050 0.022 0.000 0.908 103 N CB 0.091 38.563 38.487 -0.025 0.000 0.967 103 N HN 0.390 nan 8.380 nan 0.000 0.449 104 G N 1.773 110.609 108.800 0.060 0.000 2.634 104 G HA2 -0.371 3.589 3.960 0.000 0.000 0.309 104 G HA3 -0.371 3.589 3.960 0.000 0.000 0.309 104 G C 0.875 175.698 174.900 -0.128 0.000 1.265 104 G CA 0.612 45.763 45.100 0.084 0.000 0.998 104 G HN 0.285 nan 8.290 nan 0.000 0.551 105 M N 1.675 121.001 119.600 -0.457 0.000 2.562 105 M HA 0.029 4.509 4.480 0.000 0.000 0.257 105 M C 2.111 178.137 176.300 -0.455 0.000 1.099 105 M CA 0.688 55.487 55.300 -0.836 0.000 1.099 105 M CB -0.348 30.908 32.600 -2.240 0.000 1.427 105 M HN 0.487 nan 8.290 nan 0.000 0.489 106 N N 1.237 119.879 118.700 -0.097 0.000 2.430 106 N HA -0.127 4.613 4.740 0.000 0.000 0.186 106 N C 1.593 177.128 175.510 0.041 0.000 1.032 106 N CA 1.320 54.466 53.050 0.160 0.000 0.893 106 N CB -0.152 38.432 38.487 0.161 0.000 0.957 106 N HN 0.363 nan 8.380 nan 0.000 0.442 107 A N 0.324 123.056 122.820 -0.148 0.000 2.070 107 A HA -0.106 4.214 4.320 0.000 0.000 0.220 107 A C 0.674 178.028 177.584 -0.382 0.000 1.159 107 A CA 0.457 52.302 52.037 -0.320 0.000 0.656 107 A CB -0.241 18.380 19.000 -0.631 0.000 0.800 107 A HN 0.289 nan 8.150 nan 0.000 0.453 108 W N 0.344 121.613 121.300 -0.051 0.000 2.367 108 W HA 0.357 5.017 4.660 0.000 0.000 0.329 108 W C 0.687 177.284 176.519 0.130 0.000 1.066 108 W CA -0.837 56.517 57.345 0.016 0.000 1.435 108 W CB 0.875 30.302 29.460 -0.056 0.000 1.296 108 W HN -0.009 nan 8.180 nan 0.000 0.401 109 V N 3.883 123.941 119.914 0.239 0.000 2.332 109 V HA -0.326 3.794 4.120 0.000 0.000 0.248 109 V C 2.257 178.453 176.094 0.170 0.000 1.055 109 V CA 2.697 65.102 62.300 0.174 0.000 1.038 109 V CB -0.836 31.052 31.823 0.109 0.000 0.651 109 V HN 0.665 nan 8.190 nan 0.000 0.450 110 A N -1.278 121.660 122.820 0.196 0.000 1.969 110 A HA -0.252 4.069 4.320 0.000 0.000 0.218 110 A C 1.942 179.582 177.584 0.094 0.000 1.169 110 A CA 1.627 53.740 52.037 0.127 0.000 0.635 110 A CB -0.808 18.298 19.000 0.176 0.000 0.810 110 A HN 0.770 nan 8.150 nan 0.000 0.445 111 W N 0.534 121.848 121.300 0.022 0.000 2.381 111 W HA -0.128 4.532 4.660 -0.000 0.000 0.301 111 W C 2.305 178.793 176.519 -0.053 0.000 1.205 111 W CA 1.763 59.080 57.345 -0.047 0.000 1.285 111 W CB -0.122 29.292 29.460 -0.076 0.000 1.133 111 W HN 0.191 nan 8.180 nan 0.000 0.521 112 R N 0.063 120.708 120.500 0.242 0.000 2.081 112 R HA -0.165 4.175 4.340 0.000 0.000 0.235 112 R C 1.673 177.853 176.300 -0.199 0.000 1.131 112 R CA 2.045 58.134 56.100 -0.018 0.000 0.960 112 R CB -0.636 29.744 30.300 0.133 0.000 0.856 112 R HN 0.391 nan 8.270 nan 0.000 0.436 113 N N -0.707 117.910 118.700 -0.138 0.000 2.424 113 N HA 0.008 4.748 4.740 0.000 0.000 0.178 113 N C 1.188 176.520 175.510 -0.297 0.000 1.060 113 N CA 0.275 53.215 53.050 -0.183 0.000 0.901 113 N CB 0.406 38.821 38.487 -0.120 0.000 0.979 113 N HN 0.004 nan 8.380 nan 0.000 0.451 114 R N -0.998 119.250 120.500 -0.421 0.000 2.453 114 R HA 0.310 4.650 4.340 0.000 0.000 0.233 114 R C 0.688 176.671 176.300 -0.530 0.000 0.895 114 R CA 0.291 56.020 56.100 -0.618 0.000 1.028 114 R CB 0.218 29.779 30.300 -1.232 0.000 1.255 114 R HN 0.249 nan 8.270 nan 0.000 0.571 115 c N 0.383 118.657 118.600 -0.544 0.000 2.553 115 c HA 0.254 4.824 4.570 0.000 0.000 0.447 115 c C 1.165 174.863 174.090 -0.654 0.000 1.351 115 c CA -0.449 55.575 56.329 -0.508 0.000 2.354 115 c CB 0.383 42.562 42.510 -0.552 0.000 2.905 115 c HN 0.199 nan 8.230 nan 0.000 0.554 116 K N 1.325 121.074 120.400 -1.084 0.000 2.453 116 K HA 0.326 4.647 4.320 0.000 0.000 0.280 116 K C 1.045 177.414 176.600 -0.385 0.000 1.045 116 K CA 1.238 56.999 56.287 -0.877 0.000 1.059 116 K CB -0.207 31.691 32.500 -1.003 0.000 0.901 116 K HN 0.654 nan 8.250 nan 0.000 0.475 117 G N 2.455 111.127 108.800 -0.213 0.000 2.143 117 G HA2 -0.224 3.736 3.960 0.000 0.000 0.249 117 G HA3 -0.224 3.736 3.960 0.000 0.000 0.249 117 G C 0.196 175.042 174.900 -0.090 0.000 0.981 117 G CA 0.374 45.404 45.100 -0.118 0.000 0.665 117 G HN 0.655 nan 8.290 nan 0.000 0.528 118 T N -0.413 114.090 114.554 -0.085 0.000 2.938 118 T HA 0.510 4.860 4.350 0.000 0.000 0.285 118 T C -0.560 174.154 174.700 0.023 0.000 1.028 118 T CA 0.094 62.179 62.100 -0.026 0.000 1.005 118 T CB 1.511 70.361 68.868 -0.029 0.000 1.157 118 T HN 0.145 nan 8.240 nan 0.000 0.550 119 D N 1.873 122.301 120.400 0.047 0.000 2.483 119 D HA 0.141 4.781 4.640 0.000 0.000 0.220 119 D C 1.532 177.910 176.300 0.129 0.000 1.173 119 D CA -0.522 53.514 54.000 0.059 0.000 0.964 119 D CB -0.015 40.799 40.800 0.023 0.000 1.046 119 D HN 0.288 nan 8.370 nan 0.000 0.517 120 V N 1.616 121.637 119.914 0.179 0.000 2.626 120 V HA -0.144 3.976 4.120 0.000 0.000 0.252 120 V C 1.773 178.056 176.094 0.315 0.000 1.067 120 V CA 0.966 63.458 62.300 0.320 0.000 1.081 120 V CB -0.471 31.499 31.823 0.245 0.000 0.686 120 V HN 0.281 nan 8.190 nan 0.000 0.468 121 Q N 0.867 120.777 119.800 0.184 0.000 2.437 121 Q HA 0.129 4.469 4.340 0.000 0.000 0.210 121 Q C 2.330 178.393 176.000 0.106 0.000 0.972 121 Q CA 1.515 57.408 55.803 0.151 0.000 0.903 121 Q CB -0.732 28.066 28.738 0.100 0.000 0.967 121 Q HN 0.798 nan 8.270 nan 0.000 0.486 122 A N -0.933 121.911 122.820 0.040 0.000 2.019 122 A HA -0.164 4.157 4.320 0.000 0.000 0.219 122 A C 1.606 179.103 177.584 -0.144 0.000 1.164 122 A CA 0.880 52.856 52.037 -0.102 0.000 0.644 122 A CB -0.896 17.970 19.000 -0.224 0.000 0.805 122 A HN 0.479 nan 8.150 nan 0.000 0.449 123 W N 0.117 121.467 121.300 0.082 0.000 2.525 123 W HA 0.046 4.706 4.660 -0.000 0.000 0.259 123 W C 1.750 178.316 176.519 0.079 0.000 1.253 123 W CA 0.939 58.344 57.345 0.100 0.000 1.262 123 W CB -0.120 29.419 29.460 0.132 0.000 1.122 123 W HN 0.525 nan 8.180 nan 0.000 0.607 124 I N -2.471 118.227 120.570 0.213 0.000 4.018 124 I HA 0.325 4.495 4.170 0.000 0.000 0.337 124 I C 0.829 176.991 176.117 0.075 0.000 1.327 124 I CA -0.378 61.006 61.300 0.140 0.000 1.100 124 I CB -0.191 37.889 38.000 0.132 0.000 1.025 124 I HN -0.327 nan 8.210 nan 0.000 0.396 125 R N 1.793 122.317 120.500 0.040 0.000 2.531 125 R HA 0.425 4.765 4.340 0.000 0.000 0.273 125 R C 0.979 177.282 176.300 0.005 0.000 1.070 125 R CA 0.529 56.637 56.100 0.015 0.000 1.112 125 R CB 0.707 31.002 30.300 -0.008 0.000 1.049 125 R HN 0.440 nan 8.270 nan 0.000 0.508 126 G N 0.471 109.275 108.800 0.005 0.000 2.136 126 G HA2 -0.263 3.697 3.960 0.000 0.000 0.242 126 G HA3 -0.263 3.697 3.960 0.000 0.000 0.242 126 G C -0.227 174.681 174.900 0.013 0.000 0.989 126 G CA -0.094 45.007 45.100 0.003 0.000 0.682 126 G HN 0.580 nan 8.290 nan 0.000 0.522 127 c N 0.906 119.518 118.600 0.020 0.000 2.563 127 c HA 0.747 5.317 4.570 0.000 0.000 0.314 127 c C 0.530 174.633 174.090 0.021 0.000 1.199 127 c CA -1.429 54.914 56.329 0.023 0.000 1.564 127 c CB 1.554 44.083 42.510 0.032 0.000 2.173 127 c HN 0.468 nan 8.230 nan 0.000 0.485 128 R N 2.557 123.068 120.500 0.018 0.000 2.298 128 R HA 0.547 4.887 4.340 0.000 0.000 0.310 128 R C -0.597 175.715 176.300 0.019 0.000 1.068 128 R CA 0.036 56.146 56.100 0.016 0.000 0.957 128 R CB 0.377 30.685 30.300 0.013 0.000 1.003 128 R HN 0.644 nan 8.270 nan 0.000 0.454 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.853 54.840 0.021 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502