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 5lym_1_B 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 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 1 K CB 0.000 32.408 32.500 -0.154 0.000 1.064 2 V N 4.416 124.321 119.914 -0.015 0.000 2.347 2 V HA 0.451 4.571 4.120 -0.000 0.000 0.280 2 V C -0.325 175.782 176.094 0.022 0.000 1.021 2 V CA -0.647 61.706 62.300 0.088 0.000 0.847 2 V CB 0.504 32.381 31.823 0.091 0.000 0.990 2 V HN 0.544 nan 8.190 nan 0.000 0.444 3 F N 2.443 122.417 119.950 0.040 0.000 2.410 3 F HA 0.581 5.107 4.527 -0.001 0.000 0.334 3 F C 1.293 177.004 175.800 -0.148 0.000 1.134 3 F CA 0.429 58.389 58.000 -0.066 0.000 1.227 3 F CB 0.815 39.735 39.000 -0.133 0.000 1.194 3 F HN 0.566 nan 8.300 nan 0.000 0.571 4 G N 1.451 110.245 108.800 -0.010 0.000 2.476 4 G HA2 0.241 4.200 3.960 -0.000 0.000 0.286 4 G HA3 0.241 4.200 3.960 -0.000 0.000 0.286 4 G C 0.747 175.443 174.900 -0.339 0.000 1.177 4 G CA -0.612 44.419 45.100 -0.116 0.000 0.870 4 G HN 0.770 nan 8.290 nan 0.000 0.528 5 R N 0.083 120.341 120.500 -0.404 0.000 2.094 5 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 5 R C 2.170 178.346 176.300 -0.207 0.000 1.137 5 R CA 2.330 58.160 56.100 -0.450 0.000 0.943 5 R CB -0.536 29.752 30.300 -0.019 0.000 0.850 5 R HN 0.534 nan 8.270 nan 0.000 0.433 6 c N 0.188 118.737 118.600 -0.085 0.000 2.485 6 c HA 0.050 4.619 4.570 -0.000 0.000 0.277 6 c C 2.431 176.508 174.090 -0.021 0.000 1.376 6 c CA 0.233 56.544 56.329 -0.030 0.000 1.759 6 c CB -0.522 41.984 42.510 -0.006 0.000 1.970 6 c HN 0.646 nan 8.230 nan 0.000 0.509 7 E N 0.923 121.116 120.200 -0.011 0.000 2.051 7 E HA -0.200 4.149 4.350 -0.000 0.000 0.192 7 E C 2.164 178.822 176.600 0.097 0.000 0.991 7 E CA 0.971 57.413 56.400 0.069 0.000 0.799 7 E CB -0.203 29.562 29.700 0.108 0.000 0.748 7 E HN 0.602 nan 8.360 nan 0.000 0.449 8 L N 0.394 121.608 121.223 -0.015 0.000 2.027 8 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 8 L C 2.564 179.328 176.870 -0.176 0.000 1.074 8 L CA 1.412 56.086 54.840 -0.276 0.000 0.745 8 L CB -0.575 41.199 42.059 -0.475 0.000 0.898 8 L HN 0.256 nan 8.230 nan 0.000 0.433 9 A N -0.062 122.702 122.820 -0.094 0.000 1.917 9 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 9 A C 2.414 179.990 177.584 -0.013 0.000 1.182 9 A CA 2.046 54.071 52.037 -0.021 0.000 0.633 9 A CB -0.805 18.211 19.000 0.026 0.000 0.819 9 A HN 0.576 nan 8.150 nan 0.000 0.448 10 A N -0.480 122.338 122.820 -0.004 0.000 1.898 10 A HA 0.228 4.547 4.320 -0.000 0.000 0.216 10 A C 2.506 180.097 177.584 0.012 0.000 1.181 10 A CA 1.979 54.021 52.037 0.009 0.000 0.620 10 A CB -0.972 18.041 19.000 0.021 0.000 0.819 10 A HN 1.079 nan 8.150 nan 0.000 0.442 11 A N -0.649 122.184 122.820 0.023 0.000 1.930 11 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 11 A C 2.238 179.873 177.584 0.084 0.000 1.175 11 A CA 1.700 53.781 52.037 0.074 0.000 0.627 11 A CB -0.513 18.528 19.000 0.069 0.000 0.815 11 A HN 0.517 nan 8.150 nan 0.000 0.443 12 M N -0.789 118.780 119.600 -0.052 0.000 2.159 12 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 12 M C 2.249 178.504 176.300 -0.073 0.000 1.063 12 M CA 1.972 57.208 55.300 -0.107 0.000 1.110 12 M CB -0.253 32.249 32.600 -0.163 0.000 1.374 12 M HN 0.496 nan 8.290 nan 0.000 0.411 13 K N 0.595 120.973 120.400 -0.036 0.000 2.026 13 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 13 K C 1.983 178.559 176.600 -0.040 0.000 1.048 13 K CA 1.453 57.725 56.287 -0.026 0.000 0.929 13 K CB -0.022 32.477 32.500 -0.002 0.000 0.713 13 K HN 0.227 nan 8.250 nan 0.000 0.439 14 R N -0.552 119.920 120.500 -0.046 0.000 2.117 14 R HA -0.154 4.185 4.340 -0.000 0.000 0.243 14 R C 1.572 177.735 176.300 -0.229 0.000 1.143 14 R CA 1.812 57.834 56.100 -0.130 0.000 0.968 14 R CB -0.377 29.825 30.300 -0.165 0.000 0.863 14 R HN 0.441 nan 8.270 nan 0.000 0.444 15 H N -1.370 117.630 119.070 -0.118 0.000 2.524 15 H HA 0.186 4.742 4.556 -0.000 0.000 0.280 15 H C 0.861 176.077 175.328 -0.187 0.000 1.018 15 H CA 0.569 56.527 56.048 -0.150 0.000 1.165 15 H CB 0.741 30.392 29.762 -0.186 0.000 1.411 15 H HN 0.462 nan 8.280 nan 0.000 0.569 16 G N 0.444 109.198 108.800 -0.077 0.000 2.137 16 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.237 16 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.237 16 G C 0.782 175.600 174.900 -0.136 0.000 1.002 16 G CA 0.213 45.268 45.100 -0.076 0.000 0.702 16 G HN 0.284 nan 8.290 nan 0.000 0.515 17 L N 0.766 121.845 121.223 -0.241 0.000 2.418 17 L HA 0.308 4.648 4.340 -0.000 0.000 0.218 17 L C 1.220 178.026 176.870 -0.105 0.000 1.125 17 L CA 0.610 55.196 54.840 -0.424 0.000 0.835 17 L CB -0.141 41.399 42.059 -0.864 0.000 0.953 17 L HN 0.356 nan 8.230 nan 0.000 0.454 18 D N 0.301 120.715 120.400 0.024 0.000 2.358 18 D HA 0.006 4.645 4.640 -0.000 0.000 0.258 18 D C 0.649 177.056 176.300 0.178 0.000 1.223 18 D CA 0.400 54.484 54.000 0.139 0.000 0.886 18 D CB 0.131 40.990 40.800 0.098 0.000 1.120 18 D HN 0.067 nan 8.370 nan 0.000 0.482 19 N N 2.368 121.224 118.700 0.260 0.000 2.800 19 N HA -0.299 4.441 4.740 -0.000 0.000 0.250 19 N C -0.801 174.840 175.510 0.219 0.000 1.078 19 N CA 0.340 53.517 53.050 0.211 0.000 0.804 19 N CB -1.849 36.704 38.487 0.109 0.000 1.135 19 N HN 0.545 nan 8.380 nan 0.000 0.565 20 Y N 1.672 122.093 120.300 0.203 0.000 2.650 20 Y HA 0.145 4.694 4.550 -0.000 0.000 0.331 20 Y C 1.412 177.492 175.900 0.300 0.000 1.165 20 Y CA 0.709 58.911 58.100 0.170 0.000 1.473 20 Y CB 0.242 38.737 38.460 0.058 0.000 1.224 20 Y HN 0.165 nan 8.280 nan 0.000 0.533 21 R N 3.878 124.194 120.500 -0.307 0.000 3.758 21 R HA -0.220 4.119 4.340 -0.000 0.000 0.299 21 R C 0.939 177.209 176.300 -0.050 0.000 1.182 21 R CA 1.200 57.232 56.100 -0.114 0.000 0.809 21 R CB -1.585 28.781 30.300 0.110 0.000 1.249 21 R HN 1.407 nan 8.270 nan 0.000 0.497 22 G N -2.582 106.177 108.800 -0.069 0.000 2.159 22 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.256 22 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.256 22 G C -0.314 174.414 174.900 -0.287 0.000 0.977 22 G CA 0.290 45.282 45.100 -0.181 0.000 0.652 22 G HN 0.336 nan 8.290 nan 0.000 0.531 23 Y N 2.580 122.958 120.300 0.129 0.000 2.425 23 Y HA 0.505 5.055 4.550 -0.000 0.000 0.347 23 Y C 1.322 177.353 175.900 0.218 0.000 0.976 23 Y CA -0.276 57.885 58.100 0.102 0.000 1.190 23 Y CB 0.947 39.393 38.460 -0.025 0.000 1.136 23 Y HN 0.377 nan 8.280 nan 0.000 0.517 24 S N 2.866 118.712 115.700 0.242 0.000 2.576 24 S HA 0.032 4.502 4.470 -0.000 0.000 0.272 24 S C 1.337 176.145 174.600 0.347 0.000 1.352 24 S CA -0.744 57.607 58.200 0.251 0.000 1.021 24 S CB 0.712 64.016 63.200 0.172 0.000 0.887 24 S HN 0.873 nan 8.310 nan 0.000 0.542 25 L N 1.670 123.090 121.223 0.329 0.000 2.129 25 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 25 L C 2.574 179.632 176.870 0.313 0.000 1.087 25 L CA 1.849 56.902 54.840 0.356 0.000 0.757 25 L CB -1.311 40.873 42.059 0.208 0.000 0.896 25 L HN 1.058 nan 8.230 nan 0.000 0.434 26 G N -0.625 108.331 108.800 0.260 0.000 2.432 26 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 26 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 26 G C 1.355 176.395 174.900 0.233 0.000 1.135 26 G CA 0.584 45.856 45.100 0.287 0.000 0.767 26 G HN 0.386 nan 8.290 nan 0.000 0.550 27 N N 0.241 119.041 118.700 0.166 0.000 2.104 27 N HA -0.123 4.616 4.740 -0.000 0.000 0.190 27 N C 1.958 177.369 175.510 -0.165 0.000 1.024 27 N CA 1.279 54.362 53.050 0.054 0.000 0.853 27 N CB -0.294 38.128 38.487 -0.109 0.000 1.008 27 N HN 0.601 nan 8.380 nan 0.000 0.424 28 W N 0.921 122.192 121.300 -0.048 0.000 2.453 28 W HA 0.020 4.680 4.660 -0.000 0.000 0.289 28 W C 2.321 178.743 176.519 -0.161 0.000 1.215 28 W CA -0.026 57.197 57.345 -0.203 0.000 1.297 28 W CB -0.604 28.741 29.460 -0.192 0.000 1.113 28 W HN -0.196 nan 8.180 nan 0.000 0.551 29 V N -0.529 119.470 119.914 0.142 0.000 2.358 29 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 29 V C 2.147 178.179 176.094 -0.103 0.000 1.047 29 V CA 1.664 64.043 62.300 0.130 0.000 1.035 29 V CB -1.194 30.780 31.823 0.251 0.000 0.658 29 V HN 0.397 nan 8.190 nan 0.000 0.452 30 c N 0.449 118.855 118.600 -0.323 0.000 2.432 30 c HA -0.105 4.465 4.570 -0.000 0.000 0.277 30 c C 3.118 176.991 174.090 -0.362 0.000 1.249 30 c CA 0.888 56.745 56.329 -0.786 0.000 1.725 30 c CB -1.195 40.974 42.510 -0.568 0.000 2.028 30 c HN 0.586 nan 8.230 nan 0.000 0.477 31 A N 0.474 123.216 122.820 -0.129 0.000 1.865 31 A HA 0.010 4.329 4.320 -0.000 0.000 0.217 31 A C 2.483 179.949 177.584 -0.197 0.000 1.191 31 A CA 2.511 54.480 52.037 -0.112 0.000 0.623 31 A CB -1.303 17.482 19.000 -0.358 0.000 0.826 31 A HN 0.879 nan 8.150 nan 0.000 0.444 32 A N -0.444 122.252 122.820 -0.205 0.000 1.972 32 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 32 A C 2.042 179.398 177.584 -0.380 0.000 1.169 32 A CA 2.385 54.325 52.037 -0.161 0.000 0.635 32 A CB -0.397 18.614 19.000 0.019 0.000 0.810 32 A HN 0.492 nan 8.150 nan 0.000 0.446 33 K N -0.414 119.558 120.400 -0.714 0.000 2.009 33 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 33 K C 1.275 177.289 176.600 -0.977 0.000 1.049 33 K CA 1.987 57.476 56.287 -1.329 0.000 0.929 33 K CB -0.643 30.864 32.500 -1.654 0.000 0.714 33 K HN 0.372 nan 8.250 nan 0.000 0.440 34 F N 1.062 120.783 119.950 -0.382 0.000 2.512 34 F HA 0.127 4.653 4.527 -0.000 0.000 0.296 34 F C 2.105 177.826 175.800 -0.132 0.000 1.110 34 F CA 0.472 58.339 58.000 -0.223 0.000 1.446 34 F CB -0.059 38.832 39.000 -0.182 0.000 1.092 34 F HN 0.059 nan 8.300 nan 0.000 0.554 35 E N 0.028 120.231 120.200 0.004 0.000 2.047 35 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 35 E C 1.969 178.567 176.600 -0.003 0.000 0.987 35 E CA 1.801 58.224 56.400 0.037 0.000 0.799 35 E CB -0.425 29.308 29.700 0.056 0.000 0.752 35 E HN 0.399 nan 8.360 nan 0.000 0.449 36 S N -1.623 114.031 115.700 -0.076 0.000 2.787 36 S HA 0.135 4.605 4.470 -0.000 0.000 0.255 36 S C 0.319 174.863 174.600 -0.094 0.000 1.051 36 S CA 0.103 58.276 58.200 -0.046 0.000 1.124 36 S CB -0.170 63.032 63.200 0.004 0.000 1.104 36 S HN 0.273 nan 8.310 nan 0.000 0.623 37 N N 0.997 119.550 118.700 -0.246 0.000 2.727 37 N HA -0.210 4.529 4.740 -0.000 0.000 0.249 37 N C -0.807 174.585 175.510 -0.195 0.000 1.048 37 N CA 0.548 53.399 53.050 -0.331 0.000 0.714 37 N CB -1.208 37.192 38.487 -0.145 0.000 0.959 37 N HN 0.438 nan 8.380 nan 0.000 0.544 38 F N -2.488 117.441 119.950 -0.035 0.000 2.953 38 F HA -0.277 4.250 4.527 -0.001 0.000 0.292 38 F C 0.709 176.577 175.800 0.114 0.000 0.747 38 F CA 1.209 59.228 58.000 0.031 0.000 1.222 38 F CB -2.091 36.953 39.000 0.073 0.000 1.457 38 F HN 0.459 nan 8.300 nan 0.000 0.383 39 N N 0.291 119.112 118.700 0.202 0.000 2.444 39 N HA 0.271 5.011 4.740 -0.000 0.000 0.262 39 N C 1.218 176.824 175.510 0.160 0.000 0.974 39 N CA 0.584 53.741 53.050 0.177 0.000 0.933 39 N CB 1.170 39.721 38.487 0.106 0.000 1.137 39 N HN 0.188 nan 8.380 nan 0.000 0.498 40 T N 0.690 115.359 114.554 0.193 0.000 3.025 40 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 40 T C 1.011 175.782 174.700 0.119 0.000 1.126 40 T CA 1.029 63.226 62.100 0.162 0.000 1.105 40 T CB 0.046 69.028 68.868 0.189 0.000 0.884 40 T HN 0.565 nan 8.240 nan 0.000 0.522 41 Q N 0.327 120.186 119.800 0.099 0.000 2.247 41 Q HA 0.464 4.804 4.340 -0.000 0.000 0.211 41 Q C 0.746 176.787 176.000 0.068 0.000 0.861 41 Q CA -0.064 55.790 55.803 0.084 0.000 0.949 41 Q CB 0.693 29.470 28.738 0.066 0.000 1.115 41 Q HN 0.706 nan 8.270 nan 0.000 0.507 42 A N 1.334 124.192 122.820 0.063 0.000 2.540 42 A HA 0.277 4.597 4.320 -0.000 0.000 0.239 42 A C 0.016 177.606 177.584 0.011 0.000 1.061 42 A CA 0.731 52.789 52.037 0.035 0.000 0.758 42 A CB 0.324 19.346 19.000 0.036 0.000 0.991 42 A HN 0.034 nan 8.150 nan 0.000 0.502 43 T N 2.753 117.284 114.554 -0.037 0.000 2.916 43 T HA 0.405 4.755 4.350 -0.000 0.000 0.298 43 T C -0.655 173.968 174.700 -0.129 0.000 1.031 43 T CA -0.674 61.342 62.100 -0.141 0.000 0.993 43 T CB 0.867 69.638 68.868 -0.161 0.000 1.045 43 T HN 0.755 nan 8.240 nan 0.000 0.454 44 N N 2.933 121.536 118.700 -0.162 0.000 2.531 44 N HA 0.207 4.947 4.740 -0.000 0.000 0.268 44 N C -0.581 174.860 175.510 -0.114 0.000 1.023 44 N CA -0.661 52.331 53.050 -0.097 0.000 0.896 44 N CB 0.896 39.356 38.487 -0.044 0.000 1.233 44 N HN 0.360 nan 8.380 nan 0.000 0.512 45 R N 2.447 122.891 120.500 -0.092 0.000 2.449 45 R HA 0.159 4.499 4.340 -0.000 0.000 0.296 45 R C -0.585 175.693 176.300 -0.037 0.000 1.047 45 R CA -0.035 56.023 56.100 -0.069 0.000 1.018 45 R CB 0.238 30.509 30.300 -0.048 0.000 0.962 45 R HN 0.591 nan 8.270 nan 0.000 0.428 46 N N 1.100 119.785 118.700 -0.025 0.000 2.399 46 N HA 0.082 4.822 4.740 -0.000 0.000 0.295 46 N C 0.961 176.466 175.510 -0.007 0.000 1.048 46 N CA -0.298 52.746 53.050 -0.009 0.000 0.886 46 N CB 1.665 40.154 38.487 0.003 0.000 1.185 46 N HN 0.372 nan 8.380 nan 0.000 0.487 47 T N 0.760 115.311 114.554 -0.004 0.000 2.759 47 T HA -0.275 4.075 4.350 -0.000 0.000 0.247 47 T C 0.814 175.510 174.700 -0.007 0.000 1.131 47 T CA 2.362 64.460 62.100 -0.004 0.000 1.135 47 T CB -0.427 68.442 68.868 0.001 0.000 0.825 47 T HN 0.742 nan 8.240 nan 0.000 0.483 48 D N 0.242 120.638 120.400 -0.007 0.000 2.325 48 D HA 0.263 4.903 4.640 -0.000 0.000 0.234 48 D C 1.212 177.497 176.300 -0.025 0.000 1.122 48 D CA 0.815 54.806 54.000 -0.016 0.000 0.850 48 D CB -0.829 39.962 40.800 -0.015 0.000 0.921 48 D HN 0.661 nan 8.370 nan 0.000 0.513 49 G N 0.262 109.052 108.800 -0.018 0.000 2.143 49 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 49 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 49 G C 0.267 175.160 174.900 -0.012 0.000 0.991 49 G CA 0.517 45.607 45.100 -0.017 0.000 0.689 49 G HN 0.847 nan 8.290 nan 0.000 0.522 50 S N -1.026 114.671 115.700 -0.007 0.000 2.638 50 S HA 0.882 5.352 4.470 -0.000 0.000 0.298 50 S C -0.244 174.368 174.600 0.021 0.000 1.111 50 S CA 0.231 58.442 58.200 0.017 0.000 1.027 50 S CB 2.783 65.991 63.200 0.014 0.000 1.064 50 S HN 0.613 nan 8.310 nan 0.000 0.525 51 T N 1.714 116.296 114.554 0.047 0.000 2.893 51 T HA 0.482 4.832 4.350 -0.000 0.000 0.291 51 T C -1.568 173.069 174.700 -0.105 0.000 1.028 51 T CA -0.765 61.264 62.100 -0.119 0.000 0.995 51 T CB 1.333 70.021 68.868 -0.300 0.000 1.051 51 T HN 0.658 nan 8.240 nan 0.000 0.470 52 D N 1.669 121.968 120.400 -0.170 0.000 2.198 52 D HA 0.338 4.978 4.640 -0.000 0.000 0.245 52 D C -0.933 175.253 176.300 -0.190 0.000 1.079 52 D CA 0.014 53.989 54.000 -0.041 0.000 0.854 52 D CB 1.139 41.954 40.800 0.025 0.000 1.148 52 D HN 0.435 nan 8.370 nan 0.000 0.456 53 Y N 0.390 120.743 120.300 0.088 0.000 2.376 53 Y HA 0.492 5.041 4.550 -0.000 0.000 0.340 53 Y C 1.123 177.069 175.900 0.076 0.000 0.965 53 Y CA -0.265 57.879 58.100 0.075 0.000 1.078 53 Y CB 2.127 40.630 38.460 0.072 0.000 1.193 53 Y HN 0.674 nan 8.280 nan 0.000 0.452 54 G N 1.952 110.868 108.800 0.194 0.000 2.615 54 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 54 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 54 G C 0.499 175.464 174.900 0.108 0.000 1.339 54 G CA -0.119 45.070 45.100 0.149 0.000 0.884 54 G HN 0.789 nan 8.290 nan 0.000 0.559 55 I N -0.868 119.751 120.570 0.082 0.000 2.394 55 I HA 0.006 4.175 4.170 -0.000 0.000 0.251 55 I C 1.854 177.984 176.117 0.021 0.000 1.136 55 I CA 1.114 62.443 61.300 0.049 0.000 1.425 55 I CB -0.071 37.938 38.000 0.014 0.000 1.079 55 I HN 0.303 nan 8.210 nan 0.000 0.425 56 L N 0.668 121.918 121.223 0.045 0.000 2.769 56 L HA 0.220 4.560 4.340 -0.000 0.000 0.240 56 L C 0.342 177.371 176.870 0.265 0.000 1.163 56 L CA 0.347 55.230 54.840 0.073 0.000 0.962 56 L CB -0.687 41.392 42.059 0.032 0.000 1.258 56 L HN 0.264 nan 8.230 nan 0.000 0.513 57 Q N 0.626 120.546 119.800 0.200 0.000 2.437 57 Q HA -0.217 4.123 4.340 -0.000 0.000 0.354 57 Q C -0.042 176.099 176.000 0.236 0.000 1.402 57 Q CA 0.853 56.776 55.803 0.200 0.000 1.020 57 Q CB -1.596 27.242 28.738 0.168 0.000 1.220 57 Q HN 0.396 nan 8.270 nan 0.000 0.368 58 I N 1.118 121.839 120.570 0.251 0.000 2.395 58 I HA 0.115 4.285 4.170 -0.000 0.000 0.289 58 I C 1.174 177.487 176.117 0.326 0.000 1.023 58 I CA -0.140 61.300 61.300 0.232 0.000 1.350 58 I CB 0.790 38.900 38.000 0.182 0.000 1.409 58 I HN 0.164 nan 8.210 nan 0.000 0.507 59 N N 3.809 122.732 118.700 0.371 0.000 2.499 59 N HA 0.039 4.779 4.740 -0.000 0.000 0.281 59 N C 0.958 176.700 175.510 0.387 0.000 1.098 59 N CA -0.147 53.124 53.050 0.368 0.000 0.979 59 N CB 1.442 40.123 38.487 0.323 0.000 1.121 59 N HN 0.701 nan 8.380 nan 0.000 0.466 60 S N 3.211 119.096 115.700 0.308 0.000 2.507 60 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 60 S C 1.736 176.350 174.600 0.023 0.000 0.988 60 S CA 0.295 58.613 58.200 0.197 0.000 0.944 60 S CB 0.012 63.370 63.200 0.265 0.000 0.762 60 S HN 0.645 nan 8.310 nan 0.000 0.526 61 R N 0.871 121.340 120.500 -0.052 0.000 2.081 61 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 61 R C 1.260 177.201 176.300 -0.598 0.000 1.131 61 R CA 1.847 57.725 56.100 -0.369 0.000 0.960 61 R CB -0.787 29.236 30.300 -0.463 0.000 0.856 61 R HN 0.656 nan 8.270 nan 0.000 0.436 62 W N -2.974 118.136 121.300 -0.316 0.000 2.871 62 W HA 0.240 4.900 4.660 -0.000 0.000 0.267 62 W C 1.289 177.426 176.519 -0.638 0.000 1.180 62 W CA -0.534 56.406 57.345 -0.677 0.000 1.463 62 W CB -0.062 28.656 29.460 -1.236 0.000 0.966 62 W HN 0.017 nan 8.180 nan 0.000 0.605 63 W N -0.548 120.868 121.300 0.193 0.000 2.842 63 W HA 0.248 4.908 4.660 -0.000 0.000 0.267 63 W C 0.670 177.225 176.519 0.059 0.000 1.219 63 W CA -0.083 57.337 57.345 0.125 0.000 1.458 63 W CB -0.029 29.497 29.460 0.110 0.000 1.006 63 W HN -0.329 nan 8.180 nan 0.000 0.603 64 c N -0.644 118.064 118.600 0.179 0.000 3.171 64 c HA 0.620 5.190 4.570 -0.000 0.000 0.308 64 c C -0.586 173.498 174.090 -0.011 0.000 1.334 64 c CA -1.294 55.071 56.329 0.060 0.000 1.473 64 c CB 1.050 43.557 42.510 -0.006 0.000 1.866 64 c HN 0.136 nan 8.230 nan 0.000 0.465 65 N N 1.091 119.765 118.700 -0.043 0.000 2.422 65 N HA 0.391 5.130 4.740 -0.000 0.000 0.266 65 N C -0.011 175.449 175.510 -0.084 0.000 1.007 65 N CA -0.132 52.885 53.050 -0.054 0.000 0.941 65 N CB 0.987 39.450 38.487 -0.040 0.000 1.115 65 N HN 0.869 nan 8.380 nan 0.000 0.492 66 D N 1.996 122.356 120.400 -0.066 0.000 2.431 66 D HA 0.206 4.845 4.640 -0.000 0.000 0.213 66 D C 1.141 177.433 176.300 -0.013 0.000 1.130 66 D CA 0.125 54.092 54.000 -0.055 0.000 0.834 66 D CB -0.348 40.458 40.800 0.010 0.000 0.985 66 D HN 0.659 nan 8.370 nan 0.000 0.504 67 G N 1.992 110.779 108.800 -0.022 0.000 2.189 67 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.267 67 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.267 67 G C 1.028 175.922 174.900 -0.010 0.000 0.975 67 G CA 0.634 45.724 45.100 -0.016 0.000 0.644 67 G HN 0.632 nan 8.290 nan 0.000 0.537 68 R N -0.595 119.905 120.500 -0.000 0.000 2.549 68 R HA 0.264 4.604 4.340 -0.000 0.000 0.399 68 R C -0.370 175.925 176.300 -0.008 0.000 0.964 68 R CA 0.368 56.469 56.100 0.001 0.000 1.173 68 R CB 0.098 30.409 30.300 0.018 0.000 1.535 68 R HN 0.227 nan 8.270 nan 0.000 0.551 69 T N 4.533 119.074 114.554 -0.022 0.000 2.799 69 T HA 0.346 4.696 4.350 -0.000 0.000 0.286 69 T C -2.537 172.110 174.700 -0.089 0.000 0.973 69 T CA -1.424 60.648 62.100 -0.047 0.000 1.035 69 T CB 1.837 70.676 68.868 -0.048 0.000 0.932 69 T HN 0.095 nan 8.240 nan 0.000 0.469 70 P HA 0.115 nan 4.420 nan 0.000 0.261 70 P C 0.857 178.044 177.300 -0.188 0.000 1.183 70 P CA 0.358 63.387 63.100 -0.119 0.000 0.761 70 P CB 0.143 31.780 31.700 -0.104 0.000 0.785 71 G N 2.373 111.069 108.800 -0.173 0.000 2.305 71 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.287 71 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.287 71 G C 0.370 175.092 174.900 -0.297 0.000 1.036 71 G CA 0.327 45.294 45.100 -0.223 0.000 0.887 71 G HN 0.783 nan 8.290 nan 0.000 0.505 72 S N 0.337 115.905 115.700 -0.219 0.000 2.466 72 S HA 0.398 4.867 4.470 -0.000 0.000 0.286 72 S C 1.307 175.796 174.600 -0.184 0.000 1.221 72 S CA -0.374 57.693 58.200 -0.222 0.000 1.091 72 S CB 0.198 63.319 63.200 -0.132 0.000 0.956 72 S HN 0.456 nan 8.310 nan 0.000 0.501 73 R N 3.787 124.142 120.500 -0.243 0.000 2.637 73 R HA 0.200 4.540 4.340 -0.000 0.000 0.269 73 R C 0.309 176.563 176.300 -0.076 0.000 1.089 73 R CA -0.236 55.795 56.100 -0.115 0.000 1.177 73 R CB 0.162 30.444 30.300 -0.029 0.000 1.091 73 R HN 0.831 nan 8.270 nan 0.000 0.540 74 N N 1.537 120.223 118.700 -0.023 0.000 2.711 74 N HA 0.104 4.843 4.740 -0.000 0.000 0.263 74 N C 0.551 176.091 175.510 0.049 0.000 1.667 74 N CA -0.108 52.949 53.050 0.011 0.000 0.785 74 N CB 0.437 38.924 38.487 0.000 0.000 1.231 74 N HN 0.403 nan 8.380 nan 0.000 0.503 75 L N -0.215 121.044 121.223 0.061 0.000 2.201 75 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 75 L C 1.741 178.736 176.870 0.208 0.000 1.105 75 L CA 0.956 55.860 54.840 0.106 0.000 0.775 75 L CB -0.214 41.850 42.059 0.009 0.000 0.913 75 L HN 0.588 nan 8.230 nan 0.000 0.440 76 c N -0.513 118.242 118.600 0.259 0.000 2.539 76 c HA 0.089 4.658 4.570 -0.000 0.000 0.268 76 c C 1.315 175.468 174.090 0.105 0.000 1.395 76 c CA -0.178 56.266 56.329 0.192 0.000 1.757 76 c CB -1.514 41.119 42.510 0.205 0.000 1.851 76 c HN 0.764 nan 8.230 nan 0.000 0.545 77 N N 0.756 119.506 118.700 0.083 0.000 2.746 77 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 77 N C -0.603 174.925 175.510 0.030 0.000 1.055 77 N CA 1.028 54.105 53.050 0.046 0.000 0.699 77 N CB -1.375 37.136 38.487 0.040 0.000 0.919 77 N HN 0.745 nan 8.380 nan 0.000 0.548 78 I N -3.664 116.920 120.570 0.024 0.000 2.913 78 I HA 0.682 4.852 4.170 -0.000 0.000 0.302 78 I C -2.631 173.472 176.117 -0.023 0.000 1.246 78 I CA -2.283 59.018 61.300 0.002 0.000 1.010 78 I CB 2.530 40.533 38.000 0.004 0.000 1.259 78 I HN -0.199 nan 8.210 nan 0.000 0.434 79 P HA 0.123 nan 4.420 nan 0.000 0.271 79 P C 0.562 177.777 177.300 -0.141 0.000 1.216 79 P CA -0.087 62.966 63.100 -0.079 0.000 0.776 79 P CB 1.147 32.810 31.700 -0.061 0.000 0.881 80 c N 1.646 120.087 118.600 -0.265 0.000 2.419 80 c HA -0.122 4.448 4.570 -0.000 0.000 0.281 80 c C 2.959 176.790 174.090 -0.433 0.000 1.336 80 c CA 1.670 57.684 56.329 -0.524 0.000 1.770 80 c CB -1.869 39.933 42.510 -1.181 0.000 1.929 80 c HN 0.715 nan 8.230 nan 0.000 0.509 81 S N 1.961 117.517 115.700 -0.241 0.000 2.400 81 S HA -0.139 4.331 4.470 -0.000 0.000 0.232 81 S C 1.900 176.476 174.600 -0.040 0.000 1.025 81 S CA 1.385 59.535 58.200 -0.084 0.000 0.993 81 S CB -0.498 62.678 63.200 -0.039 0.000 0.808 81 S HN 0.651 nan 8.310 nan 0.000 0.478 82 A N 1.280 124.069 122.820 -0.053 0.000 2.121 82 A HA 0.280 4.600 4.320 -0.000 0.000 0.218 82 A C 2.085 179.666 177.584 -0.006 0.000 1.154 82 A CA 0.840 52.864 52.037 -0.022 0.000 0.679 82 A CB -0.626 18.360 19.000 -0.025 0.000 0.795 82 A HN 0.580 nan 8.150 nan 0.000 0.458 83 L N -0.855 120.363 121.223 -0.007 0.000 2.591 83 L HA 0.151 4.491 4.340 -0.000 0.000 0.228 83 L C 1.110 178.031 176.870 0.084 0.000 1.133 83 L CA 0.163 55.025 54.840 0.037 0.000 0.880 83 L CB 0.021 42.115 42.059 0.059 0.000 1.033 83 L HN 0.347 nan 8.230 nan 0.000 0.450 84 L N -1.471 119.802 121.223 0.083 0.000 2.700 84 L HA 0.162 4.502 4.340 -0.000 0.000 0.234 84 L C 1.105 178.023 176.870 0.079 0.000 1.156 84 L CA -0.129 54.776 54.840 0.108 0.000 0.946 84 L CB 0.345 42.483 42.059 0.131 0.000 1.216 84 L HN 0.062 nan 8.230 nan 0.000 0.493 85 S N -0.364 115.373 115.700 0.062 0.000 2.617 85 S HA 0.095 4.565 4.470 -0.000 0.000 0.269 85 S C 1.437 176.083 174.600 0.076 0.000 1.292 85 S CA -0.051 58.181 58.200 0.053 0.000 1.010 85 S CB 1.303 64.524 63.200 0.035 0.000 0.944 85 S HN 0.343 nan 8.310 nan 0.000 0.536 86 S N 1.265 117.004 115.700 0.065 0.000 2.522 86 S HA 0.017 4.487 4.470 -0.000 0.000 0.227 86 S C 0.286 174.964 174.600 0.131 0.000 0.986 86 S CA 0.108 58.359 58.200 0.085 0.000 0.929 86 S CB -0.382 62.820 63.200 0.005 0.000 0.769 86 S HN 0.776 nan 8.310 nan 0.000 0.529 87 D N 2.252 122.703 120.400 0.086 0.000 2.316 87 D HA 0.171 4.811 4.640 -0.000 0.000 0.245 87 D C 0.998 177.317 176.300 0.032 0.000 1.171 87 D CA -0.737 53.309 54.000 0.076 0.000 0.856 87 D CB 0.610 41.438 40.800 0.046 0.000 1.090 87 D HN 0.424 nan 8.370 nan 0.000 0.476 88 I N 0.793 121.349 120.570 -0.023 0.000 3.735 88 I HA 0.021 4.191 4.170 -0.000 0.000 0.310 88 I C 1.060 176.986 176.117 -0.319 0.000 1.270 88 I CA -0.231 60.968 61.300 -0.169 0.000 1.207 88 I CB -0.227 37.606 38.000 -0.278 0.000 1.013 88 I HN 0.112 nan 8.210 nan 0.000 0.452 89 T N 1.914 116.293 114.554 -0.293 0.000 2.684 89 T HA -0.179 4.170 4.350 -0.000 0.000 0.267 89 T C 2.164 176.761 174.700 -0.171 0.000 1.036 89 T CA 2.097 64.030 62.100 -0.278 0.000 1.148 89 T CB -0.201 68.649 68.868 -0.029 0.000 0.863 89 T HN 0.640 nan 8.240 nan 0.000 0.436 90 A N 1.174 123.934 122.820 -0.099 0.000 1.898 90 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 90 A C 2.638 180.176 177.584 -0.076 0.000 1.181 90 A CA 1.865 53.864 52.037 -0.063 0.000 0.620 90 A CB -0.895 18.086 19.000 -0.031 0.000 0.819 90 A HN 0.429 nan 8.150 nan 0.000 0.442 91 S N -0.407 115.241 115.700 -0.087 0.000 2.359 91 S HA -0.150 4.319 4.470 -0.000 0.000 0.224 91 S C 1.893 176.400 174.600 -0.154 0.000 1.035 91 S CA 1.564 59.715 58.200 -0.083 0.000 1.018 91 S CB -0.467 62.688 63.200 -0.074 0.000 0.876 91 S HN 0.335 nan 8.310 nan 0.000 0.448 92 V N 2.386 122.148 119.914 -0.254 0.000 2.358 92 V HA -0.177 3.942 4.120 -0.000 0.000 0.246 92 V C 1.886 177.798 176.094 -0.303 0.000 1.047 92 V CA 1.638 63.732 62.300 -0.343 0.000 1.035 92 V CB -0.889 30.669 31.823 -0.443 0.000 0.658 92 V HN 0.498 nan 8.190 nan 0.000 0.452 93 N N -0.965 117.607 118.700 -0.213 0.000 2.120 93 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 93 N C 1.920 177.357 175.510 -0.121 0.000 1.024 93 N CA 1.541 54.495 53.050 -0.159 0.000 0.852 93 N CB -0.263 38.170 38.487 -0.089 0.000 1.003 93 N HN 0.504 nan 8.380 nan 0.000 0.424 94 c N 0.824 119.372 118.600 -0.086 0.000 2.466 94 c HA 0.126 4.695 4.570 -0.000 0.000 0.278 94 c C 2.867 176.891 174.090 -0.110 0.000 1.288 94 c CA 0.852 57.152 56.329 -0.048 0.000 1.722 94 c CB -1.128 41.382 42.510 -0.000 0.000 2.017 94 c HN 0.473 nan 8.230 nan 0.000 0.488 95 A N 0.163 122.929 122.820 -0.089 0.000 2.019 95 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 95 A C 2.161 179.741 177.584 -0.007 0.000 1.164 95 A CA 1.759 53.820 52.037 0.040 0.000 0.644 95 A CB -0.564 18.443 19.000 0.011 0.000 0.805 95 A HN 0.775 nan 8.150 nan 0.000 0.449 96 K N -0.123 120.151 120.400 -0.211 0.000 2.097 96 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 96 K C 1.984 178.606 176.600 0.037 0.000 1.049 96 K CA 1.562 57.700 56.287 -0.248 0.000 0.933 96 K CB -0.118 32.046 32.500 -0.559 0.000 0.717 96 K HN 0.476 nan 8.250 nan 0.000 0.442 97 K N 0.654 121.043 120.400 -0.017 0.000 2.025 97 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 97 K C 2.128 178.688 176.600 -0.066 0.000 1.049 97 K CA 1.163 57.472 56.287 0.036 0.000 0.933 97 K CB -0.145 32.412 32.500 0.096 0.000 0.714 97 K HN 0.094 nan 8.250 nan 0.000 0.438 98 I N 0.760 121.114 120.570 -0.361 0.000 2.127 98 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 98 I C 2.374 178.356 176.117 -0.225 0.000 1.075 98 I CA 1.075 61.979 61.300 -0.661 0.000 1.334 98 I CB -0.320 37.093 38.000 -0.979 0.000 1.040 98 I HN -0.026 nan 8.210 nan 0.000 0.405 99 V N 0.023 119.980 119.914 0.072 0.000 2.970 99 V HA -0.164 3.956 4.120 -0.000 0.000 0.260 99 V C 2.084 178.267 176.094 0.149 0.000 1.100 99 V CA 1.790 64.191 62.300 0.168 0.000 1.122 99 V CB -0.074 32.008 31.823 0.432 0.000 0.721 99 V HN 0.356 nan 8.190 nan 0.000 0.483 100 S N -0.633 115.160 115.700 0.154 0.000 2.593 100 S HA -0.027 4.442 4.470 -0.000 0.000 0.217 100 S C 1.274 175.925 174.600 0.084 0.000 0.966 100 S CA 0.658 58.937 58.200 0.131 0.000 0.914 100 S CB -0.103 63.192 63.200 0.158 0.000 0.776 100 S HN 0.733 nan 8.310 nan 0.000 0.523 101 D N 0.602 121.039 120.400 0.062 0.000 2.328 101 D HA 0.242 4.881 4.640 -0.000 0.000 0.226 101 D C 1.277 177.593 176.300 0.025 0.000 1.066 101 D CA 0.652 54.694 54.000 0.070 0.000 0.861 101 D CB -0.171 40.719 40.800 0.150 0.000 0.912 101 D HN 0.374 nan 8.370 nan 0.000 0.521 102 G N 0.476 109.289 108.800 0.020 0.000 2.211 102 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.201 102 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.201 102 G C 0.885 175.788 174.900 0.005 0.000 0.997 102 G CA 0.052 45.159 45.100 0.011 0.000 0.652 102 G HN 0.300 nan 8.290 nan 0.000 0.500 103 N N 0.499 119.192 118.700 -0.011 0.000 2.170 103 N HA 0.436 5.176 4.740 -0.000 0.000 0.222 103 N C 1.626 177.126 175.510 -0.017 0.000 1.218 103 N CA 1.638 54.679 53.050 -0.014 0.000 0.889 103 N CB 0.361 38.822 38.487 -0.044 0.000 1.083 103 N HN 1.353 nan 8.380 nan 0.000 0.520 104 G N 1.558 110.358 108.800 0.000 0.000 2.652 104 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.318 104 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.318 104 G C 0.859 175.594 174.900 -0.275 0.000 1.295 104 G CA 0.687 45.768 45.100 -0.031 0.000 0.999 104 G HN 0.311 nan 8.290 nan 0.000 0.548 105 M N 1.673 120.866 119.600 -0.678 0.000 2.618 105 M HA 0.069 4.548 4.480 -0.000 0.000 0.240 105 M C 1.875 177.915 176.300 -0.433 0.000 1.123 105 M CA 0.357 55.111 55.300 -0.909 0.000 1.060 105 M CB -0.246 30.985 32.600 -2.282 0.000 1.535 105 M HN 0.445 nan 8.290 nan 0.000 0.507 106 N N 1.105 119.729 118.700 -0.126 0.000 2.573 106 N HA -0.058 4.682 4.740 -0.000 0.000 0.187 106 N C 1.556 177.070 175.510 0.008 0.000 1.107 106 N CA 0.890 54.022 53.050 0.136 0.000 0.918 106 N CB 0.030 38.604 38.487 0.146 0.000 0.966 106 N HN 0.351 nan 8.380 nan 0.000 0.448 107 A N 0.067 122.772 122.820 -0.191 0.000 2.121 107 A HA -0.085 4.234 4.320 -0.000 0.000 0.218 107 A C 0.574 177.865 177.584 -0.489 0.000 1.154 107 A CA 0.434 52.220 52.037 -0.418 0.000 0.679 107 A CB -0.122 18.396 19.000 -0.803 0.000 0.795 107 A HN 0.265 nan 8.150 nan 0.000 0.458 108 W N 0.044 121.314 121.300 -0.050 0.000 2.291 108 W HA 0.395 5.055 4.660 -0.000 0.000 0.312 108 W C 0.595 177.172 176.519 0.098 0.000 1.061 108 W CA -0.922 56.427 57.345 0.007 0.000 1.296 108 W CB 1.191 30.625 29.460 -0.044 0.000 1.223 108 W HN -0.041 nan 8.180 nan 0.000 0.421 109 V N 3.783 123.818 119.914 0.200 0.000 2.295 109 V HA -0.320 3.799 4.120 -0.000 0.000 0.246 109 V C 2.312 178.493 176.094 0.145 0.000 1.049 109 V CA 2.685 65.072 62.300 0.145 0.000 1.024 109 V CB -1.047 30.828 31.823 0.088 0.000 0.648 109 V HN 0.694 nan 8.190 nan 0.000 0.447 110 A N -1.021 121.897 122.820 0.164 0.000 1.972 110 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 110 A C 1.939 179.591 177.584 0.113 0.000 1.169 110 A CA 1.941 54.046 52.037 0.114 0.000 0.635 110 A CB -0.888 18.208 19.000 0.159 0.000 0.810 110 A HN 0.759 nan 8.150 nan 0.000 0.446 111 W N 0.459 121.778 121.300 0.032 0.000 2.355 111 W HA -0.166 4.494 4.660 -0.000 0.000 0.309 111 W C 2.375 178.873 176.519 -0.035 0.000 1.206 111 W CA 1.980 59.309 57.345 -0.026 0.000 1.284 111 W CB -0.228 29.208 29.460 -0.041 0.000 1.145 111 W HN 0.241 nan 8.180 nan 0.000 0.502 112 R N -0.071 120.528 120.500 0.165 0.000 2.091 112 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 112 R C 1.797 177.975 176.300 -0.204 0.000 1.136 112 R CA 1.945 58.022 56.100 -0.039 0.000 0.959 112 R CB -0.422 29.953 30.300 0.125 0.000 0.856 112 R HN 0.216 nan 8.270 nan 0.000 0.437 113 N N -0.687 117.920 118.700 -0.155 0.000 2.395 113 N HA -0.011 4.729 4.740 -0.000 0.000 0.175 113 N C 1.157 176.499 175.510 -0.280 0.000 1.029 113 N CA 0.793 53.734 53.050 -0.182 0.000 0.897 113 N CB 0.324 38.733 38.487 -0.130 0.000 0.991 113 N HN 0.097 nan 8.380 nan 0.000 0.441 114 R N -1.031 119.246 120.500 -0.371 0.000 2.453 114 R HA 0.331 4.671 4.340 -0.000 0.000 0.233 114 R C 1.099 177.159 176.300 -0.399 0.000 0.895 114 R CA 0.156 55.947 56.100 -0.515 0.000 1.028 114 R CB -0.004 29.646 30.300 -1.083 0.000 1.255 114 R HN 0.201 nan 8.270 nan 0.000 0.571 115 c N 0.561 118.886 118.600 -0.459 0.000 2.628 115 c HA 0.255 4.825 4.570 -0.000 0.000 0.393 115 c C 1.235 174.954 174.090 -0.619 0.000 1.328 115 c CA -0.571 55.483 56.329 -0.459 0.000 2.079 115 c CB 0.308 42.485 42.510 -0.556 0.000 2.663 115 c HN 0.230 nan 8.230 nan 0.000 0.557 116 K N 1.341 121.119 120.400 -1.036 0.000 2.484 116 K HA 0.304 4.624 4.320 -0.000 0.000 0.280 116 K C 1.168 177.543 176.600 -0.376 0.000 1.013 116 K CA 1.277 57.024 56.287 -0.900 0.000 1.029 116 K CB -0.129 31.803 32.500 -0.947 0.000 0.902 116 K HN 0.629 nan 8.250 nan 0.000 0.481 117 G N 2.405 111.083 108.800 -0.204 0.000 2.179 117 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 117 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 117 G C 0.183 175.045 174.900 -0.064 0.000 0.977 117 G CA 0.738 45.778 45.100 -0.099 0.000 0.641 117 G HN 0.864 nan 8.290 nan 0.000 0.533 118 T N -2.612 111.909 114.554 -0.055 0.000 2.922 118 T HA 0.572 4.922 4.350 -0.000 0.000 0.281 118 T C -0.241 174.489 174.700 0.050 0.000 1.005 118 T CA 0.218 62.320 62.100 0.002 0.000 0.982 118 T CB 2.093 70.976 68.868 0.025 0.000 1.158 118 T HN 0.076 nan 8.240 nan 0.000 0.566 119 D N 0.587 121.027 120.400 0.066 0.000 2.517 119 D HA 0.196 4.836 4.640 -0.000 0.000 0.220 119 D C 0.933 177.315 176.300 0.137 0.000 1.158 119 D CA -0.377 53.669 54.000 0.075 0.000 0.992 119 D CB -0.215 40.609 40.800 0.040 0.000 1.058 119 D HN 0.324 nan 8.370 nan 0.000 0.516 120 V N 2.832 122.862 119.914 0.192 0.000 2.970 120 V HA -0.162 3.958 4.120 -0.000 0.000 0.260 120 V C 2.018 178.307 176.094 0.324 0.000 1.100 120 V CA 1.174 63.680 62.300 0.343 0.000 1.122 120 V CB -0.198 31.785 31.823 0.268 0.000 0.721 120 V HN 0.427 nan 8.190 nan 0.000 0.483 121 Q N 0.035 119.947 119.800 0.187 0.000 2.364 121 Q HA -0.066 4.273 4.340 -0.000 0.000 0.209 121 Q C 2.211 178.260 176.000 0.082 0.000 0.977 121 Q CA 1.326 57.213 55.803 0.139 0.000 0.885 121 Q CB -0.611 28.184 28.738 0.097 0.000 0.941 121 Q HN 0.677 nan 8.270 nan 0.000 0.464 122 A N -1.071 121.761 122.820 0.019 0.000 2.024 122 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 122 A C 1.481 178.901 177.584 -0.274 0.000 1.164 122 A CA 1.186 53.138 52.037 -0.141 0.000 0.643 122 A CB -0.948 17.919 19.000 -0.222 0.000 0.806 122 A HN 0.587 nan 8.150 nan 0.000 0.451 123 W N -0.984 120.366 121.300 0.083 0.000 2.595 123 W HA 0.069 4.729 4.660 -0.000 0.000 0.257 123 W C 1.215 177.780 176.519 0.078 0.000 1.267 123 W CA 0.141 57.544 57.345 0.097 0.000 1.300 123 W CB 0.066 29.601 29.460 0.125 0.000 1.120 123 W HN 0.159 nan 8.180 nan 0.000 0.618 124 I N 0.227 120.894 120.570 0.162 0.000 3.928 124 I HA 0.090 4.260 4.170 -0.000 0.000 0.335 124 I C 0.934 177.076 176.117 0.042 0.000 1.325 124 I CA -0.243 61.122 61.300 0.108 0.000 1.107 124 I CB -1.027 37.051 38.000 0.129 0.000 1.014 124 I HN -0.162 nan 8.210 nan 0.000 0.400 125 R N 1.058 121.556 120.500 -0.004 0.000 2.449 125 R HA 0.290 4.630 4.340 -0.000 0.000 0.296 125 R C 1.277 177.565 176.300 -0.019 0.000 1.047 125 R CA 1.190 57.276 56.100 -0.024 0.000 1.018 125 R CB 0.219 30.478 30.300 -0.067 0.000 0.962 125 R HN 0.417 nan 8.270 nan 0.000 0.428 126 G N 2.848 111.644 108.800 -0.008 0.000 2.225 126 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 126 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 126 G C 0.142 175.043 174.900 0.002 0.000 0.988 126 G CA 0.104 45.200 45.100 -0.007 0.000 0.625 126 G HN 0.690 nan 8.290 nan 0.000 0.527 127 c N 1.876 120.482 118.600 0.010 0.000 2.604 127 c HA 0.777 5.347 4.570 -0.000 0.000 0.396 127 c C 0.626 174.724 174.090 0.014 0.000 1.282 127 c CA -0.636 55.701 56.329 0.014 0.000 2.292 127 c CB 0.768 43.293 42.510 0.025 0.000 2.633 127 c HN 0.489 nan 8.230 nan 0.000 0.620 128 R N 2.322 122.829 120.500 0.012 0.000 2.502 128 R HA 0.745 5.085 4.340 -0.000 0.000 0.300 128 R C -1.148 175.160 176.300 0.013 0.000 0.984 128 R CA -0.303 55.804 56.100 0.013 0.000 0.882 128 R CB 1.105 31.410 30.300 0.009 0.000 1.180 128 R HN 0.703 nan 8.270 nan 0.000 0.444 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 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