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 4lyt_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 0.000 176.633 176.600 0.054 0.000 0.988 1 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 1 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 2 V N 4.498 124.422 119.914 0.016 0.000 2.378 2 V HA 0.458 4.578 4.120 0.000 0.000 0.288 2 V C -0.476 175.653 176.094 0.058 0.000 1.016 2 V CA -0.673 61.697 62.300 0.116 0.000 0.840 2 V CB 0.770 32.658 31.823 0.110 0.000 0.994 2 V HN 0.561 nan 8.190 nan 0.000 0.431 3 F N 2.601 122.575 119.950 0.039 0.000 2.399 3 F HA 0.600 5.127 4.527 0.000 0.000 0.342 3 F C 1.278 177.010 175.800 -0.113 0.000 1.106 3 F CA 0.382 58.348 58.000 -0.056 0.000 1.196 3 F CB 1.128 40.052 39.000 -0.127 0.000 1.163 3 F HN 0.573 nan 8.300 nan 0.000 0.547 4 G N 2.555 111.390 108.800 0.058 0.000 2.539 4 G HA2 0.177 4.137 3.960 0.000 0.000 0.258 4 G HA3 0.177 4.137 3.960 0.000 0.000 0.258 4 G C 0.831 175.618 174.900 -0.188 0.000 1.202 4 G CA -0.530 44.563 45.100 -0.011 0.000 0.851 4 G HN 0.783 nan 8.290 nan 0.000 0.556 5 R N 0.006 120.347 120.500 -0.266 0.000 2.115 5 R HA -0.180 4.161 4.340 0.000 0.000 0.239 5 R C 2.536 178.697 176.300 -0.231 0.000 1.133 5 R CA 2.397 58.248 56.100 -0.415 0.000 0.935 5 R CB -0.647 29.627 30.300 -0.043 0.000 0.853 5 R HN 0.595 nan 8.270 nan 0.000 0.433 6 c N 0.672 119.224 118.600 -0.080 0.000 2.422 6 c HA -0.073 4.497 4.570 0.000 0.000 0.279 6 c C 2.482 176.560 174.090 -0.020 0.000 1.305 6 c CA 1.039 57.350 56.329 -0.029 0.000 1.757 6 c CB -1.059 41.452 42.510 0.002 0.000 1.962 6 c HN 0.691 nan 8.230 nan 0.000 0.499 7 E N 1.173 121.375 120.200 0.004 0.000 2.150 7 E HA -0.202 4.148 4.350 0.000 0.000 0.193 7 E C 1.979 178.660 176.600 0.135 0.000 0.985 7 E CA 1.025 57.480 56.400 0.091 0.000 0.814 7 E CB -0.413 29.364 29.700 0.129 0.000 0.752 7 E HN 0.526 nan 8.360 nan 0.000 0.466 8 L N 1.304 122.518 121.223 -0.014 0.000 2.044 8 L HA 0.068 4.408 4.340 0.000 0.000 0.205 8 L C 2.523 179.251 176.870 -0.238 0.000 1.075 8 L CA 1.958 56.589 54.840 -0.348 0.000 0.747 8 L CB -0.678 41.005 42.059 -0.627 0.000 0.903 8 L HN 0.208 nan 8.230 nan 0.000 0.435 9 A N -0.091 122.636 122.820 -0.154 0.000 1.917 9 A HA -0.222 4.099 4.320 0.000 0.000 0.219 9 A C 2.472 180.029 177.584 -0.046 0.000 1.182 9 A CA 2.215 54.213 52.037 -0.066 0.000 0.633 9 A CB -1.349 17.647 19.000 -0.005 0.000 0.819 9 A HN 0.617 nan 8.150 nan 0.000 0.448 10 A N -0.132 122.671 122.820 -0.028 0.000 1.873 10 A HA 0.049 4.369 4.320 0.000 0.000 0.218 10 A C 2.573 180.158 177.584 0.002 0.000 1.193 10 A CA 2.693 54.729 52.037 -0.001 0.000 0.629 10 A CB -1.265 17.748 19.000 0.020 0.000 0.826 10 A HN 1.248 nan 8.150 nan 0.000 0.447 11 A N -0.913 121.915 122.820 0.014 0.000 1.940 11 A HA -0.152 4.168 4.320 0.000 0.000 0.219 11 A C 2.281 179.914 177.584 0.082 0.000 1.176 11 A CA 1.984 54.060 52.037 0.064 0.000 0.631 11 A CB -0.548 18.469 19.000 0.029 0.000 0.814 11 A HN 0.569 nan 8.150 nan 0.000 0.446 12 M N -1.134 118.432 119.600 -0.056 0.000 2.132 12 M HA -0.110 4.370 4.480 0.000 0.000 0.263 12 M C 2.255 178.496 176.300 -0.098 0.000 1.065 12 M CA 1.954 57.187 55.300 -0.112 0.000 1.122 12 M CB -0.246 32.248 32.600 -0.177 0.000 1.365 12 M HN 0.468 nan 8.290 nan 0.000 0.411 13 K N 0.603 120.965 120.400 -0.063 0.000 2.097 13 K HA -0.171 4.149 4.320 0.000 0.000 0.205 13 K C 2.098 178.656 176.600 -0.071 0.000 1.050 13 K CA 1.323 57.576 56.287 -0.056 0.000 0.938 13 K CB -0.065 32.420 32.500 -0.025 0.000 0.718 13 K HN 0.129 nan 8.250 nan 0.000 0.442 14 R N -0.568 119.885 120.500 -0.077 0.000 2.152 14 R HA -0.119 4.221 4.340 0.000 0.000 0.232 14 R C 0.823 176.941 176.300 -0.304 0.000 1.117 14 R CA 1.606 57.612 56.100 -0.157 0.000 0.981 14 R CB -0.058 30.149 30.300 -0.155 0.000 0.870 14 R HN 0.383 nan 8.270 nan 0.000 0.451 15 H N -1.559 117.430 119.070 -0.135 0.000 2.549 15 H HA 0.254 4.810 4.556 0.000 0.000 0.279 15 H C 0.420 175.614 175.328 -0.223 0.000 1.018 15 H CA 0.529 56.473 56.048 -0.173 0.000 1.175 15 H CB 1.134 30.771 29.762 -0.209 0.000 1.485 15 H HN 0.434 nan 8.280 nan 0.000 0.543 16 G N 1.612 110.338 108.800 -0.123 0.000 2.338 16 G HA2 -0.323 3.638 3.960 0.000 0.000 0.296 16 G HA3 -0.323 3.638 3.960 0.000 0.000 0.296 16 G C 1.047 175.827 174.900 -0.200 0.000 1.040 16 G CA 0.655 45.684 45.100 -0.119 0.000 1.004 16 G HN 0.488 nan 8.290 nan 0.000 0.509 17 L N -1.733 119.301 121.223 -0.315 0.000 1.970 17 L HA 0.160 4.500 4.340 0.000 0.000 0.212 17 L C 1.383 178.085 176.870 -0.279 0.000 1.071 17 L CA 1.595 56.106 54.840 -0.549 0.000 0.751 17 L CB -0.371 41.086 42.059 -1.004 0.000 0.889 17 L HN 0.276 nan 8.230 nan 0.000 0.432 18 D N -0.041 120.316 120.400 -0.073 0.000 2.249 18 D HA 0.136 4.776 4.640 0.000 0.000 0.246 18 D C 0.214 176.611 176.300 0.160 0.000 1.114 18 D CA -0.234 53.822 54.000 0.093 0.000 0.854 18 D CB 0.395 41.234 40.800 0.064 0.000 1.132 18 D HN 0.294 nan 8.370 nan 0.000 0.461 19 N N 2.223 121.080 118.700 0.261 0.000 2.948 19 N HA -0.289 4.451 4.740 0.000 0.000 0.239 19 N C -0.627 175.019 175.510 0.227 0.000 0.954 19 N CA 0.313 53.494 53.050 0.218 0.000 0.941 19 N CB -1.863 36.696 38.487 0.121 0.000 1.101 19 N HN 0.561 nan 8.380 nan 0.000 0.579 20 Y N 3.302 123.706 120.300 0.173 0.000 2.713 20 Y HA 0.047 4.597 4.550 -0.000 0.000 0.341 20 Y C 1.239 177.321 175.900 0.303 0.000 1.167 20 Y CA 0.625 58.802 58.100 0.128 0.000 1.503 20 Y CB 0.223 38.651 38.460 -0.053 0.000 1.199 20 Y HN 0.058 nan 8.280 nan 0.000 0.525 21 R N 4.121 124.452 120.500 -0.282 0.000 3.656 21 R HA -0.188 4.152 4.340 0.000 0.000 0.297 21 R C 0.896 177.230 176.300 0.057 0.000 1.166 21 R CA 0.860 56.898 56.100 -0.103 0.000 0.799 21 R CB -2.083 28.226 30.300 0.014 0.000 1.285 21 R HN 1.424 nan 8.270 nan 0.000 0.477 22 G N -0.698 108.113 108.800 0.019 0.000 2.160 22 G HA2 -0.361 3.600 3.960 0.000 0.000 0.251 22 G HA3 -0.361 3.600 3.960 0.000 0.000 0.251 22 G C -0.358 174.465 174.900 -0.128 0.000 1.008 22 G CA 0.669 45.728 45.100 -0.069 0.000 0.724 22 G HN 0.399 nan 8.290 nan 0.000 0.514 23 Y N 1.578 121.994 120.300 0.194 0.000 2.342 23 Y HA 0.544 5.094 4.550 0.000 0.000 0.338 23 Y C 0.993 177.106 175.900 0.356 0.000 0.965 23 Y CA -0.491 57.743 58.100 0.224 0.000 1.159 23 Y CB 1.509 40.063 38.460 0.156 0.000 1.157 23 Y HN 0.382 nan 8.280 nan 0.000 0.486 24 S N 3.276 119.189 115.700 0.355 0.000 2.592 24 S HA 0.128 4.598 4.470 0.000 0.000 0.271 24 S C 1.337 176.183 174.600 0.410 0.000 1.326 24 S CA -0.770 57.618 58.200 0.314 0.000 1.024 24 S CB 0.836 64.162 63.200 0.209 0.000 0.921 24 S HN 0.930 nan 8.310 nan 0.000 0.527 25 L N 2.378 123.802 121.223 0.335 0.000 2.082 25 L HA -0.233 4.108 4.340 0.000 0.000 0.223 25 L C 2.596 179.658 176.870 0.320 0.000 1.086 25 L CA 2.247 57.276 54.840 0.315 0.000 0.793 25 L CB -1.360 40.801 42.059 0.170 0.000 0.896 25 L HN 1.070 nan 8.230 nan 0.000 0.441 26 G N -0.633 108.332 108.800 0.275 0.000 2.505 26 G HA2 -0.365 3.596 3.960 0.000 0.000 0.220 26 G HA3 -0.365 3.596 3.960 0.000 0.000 0.220 26 G C 1.325 176.371 174.900 0.243 0.000 1.145 26 G CA 1.111 46.386 45.100 0.292 0.000 0.761 26 G HN 0.447 nan 8.290 nan 0.000 0.571 27 N N 0.293 119.127 118.700 0.223 0.000 2.084 27 N HA -0.114 4.626 4.740 0.000 0.000 0.190 27 N C 2.015 177.459 175.510 -0.109 0.000 1.030 27 N CA 1.380 54.515 53.050 0.142 0.000 0.849 27 N CB -0.366 38.194 38.487 0.121 0.000 1.012 27 N HN 0.604 nan 8.380 nan 0.000 0.423 28 W N 1.409 122.680 121.300 -0.048 0.000 2.354 28 W HA -0.092 4.568 4.660 0.000 0.000 0.315 28 W C 2.441 178.835 176.519 -0.209 0.000 1.206 28 W CA 0.330 57.544 57.345 -0.217 0.000 1.290 28 W CB -0.984 28.357 29.460 -0.198 0.000 1.152 28 W HN -0.195 nan 8.180 nan 0.000 0.489 29 V N -0.229 119.731 119.914 0.076 0.000 2.332 29 V HA -0.363 3.757 4.120 0.000 0.000 0.248 29 V C 2.212 178.149 176.094 -0.262 0.000 1.055 29 V CA 1.789 64.088 62.300 -0.003 0.000 1.038 29 V CB -1.387 30.494 31.823 0.095 0.000 0.651 29 V HN 0.482 nan 8.190 nan 0.000 0.450 30 c N 0.173 118.468 118.600 -0.510 0.000 2.429 30 c HA -0.071 4.499 4.570 0.000 0.000 0.277 30 c C 3.085 176.876 174.090 -0.499 0.000 1.262 30 c CA 0.779 56.508 56.329 -1.000 0.000 1.733 30 c CB -1.224 40.804 42.510 -0.803 0.000 2.010 30 c HN 0.591 nan 8.230 nan 0.000 0.483 31 A N 0.764 123.457 122.820 -0.212 0.000 1.841 31 A HA 0.019 4.339 4.320 0.000 0.000 0.216 31 A C 2.539 179.979 177.584 -0.241 0.000 1.199 31 A CA 2.636 54.580 52.037 -0.156 0.000 0.621 31 A CB -1.510 17.231 19.000 -0.431 0.000 0.835 31 A HN 0.932 nan 8.150 nan 0.000 0.445 32 A N 0.125 122.791 122.820 -0.257 0.000 1.948 32 A HA -0.233 4.087 4.320 0.000 0.000 0.220 32 A C 2.037 179.390 177.584 -0.386 0.000 1.177 32 A CA 2.746 54.669 52.037 -0.190 0.000 0.636 32 A CB -0.485 18.489 19.000 -0.044 0.000 0.815 32 A HN 0.639 nan 8.150 nan 0.000 0.449 33 K N -0.411 119.574 120.400 -0.693 0.000 2.002 33 K HA -0.106 4.215 4.320 0.000 0.000 0.209 33 K C 1.234 177.239 176.600 -0.993 0.000 1.048 33 K CA 2.111 57.596 56.287 -1.337 0.000 0.930 33 K CB -0.769 30.694 32.500 -1.729 0.000 0.714 33 K HN 0.350 nan 8.250 nan 0.000 0.438 34 F N 1.121 120.858 119.950 -0.354 0.000 2.615 34 F HA 0.192 4.719 4.527 0.000 0.000 0.297 34 F C 2.056 177.785 175.800 -0.118 0.000 1.124 34 F CA 0.382 58.264 58.000 -0.196 0.000 1.451 34 F CB -0.124 38.794 39.000 -0.137 0.000 1.103 34 F HN 0.071 nan 8.300 nan 0.000 0.569 35 E N 0.144 120.333 120.200 -0.018 0.000 2.030 35 E HA -0.061 4.289 4.350 0.000 0.000 0.189 35 E C 2.058 178.658 176.600 -0.001 0.000 0.974 35 E CA 1.732 58.157 56.400 0.041 0.000 0.807 35 E CB -0.434 29.309 29.700 0.072 0.000 0.771 35 E HN 0.366 nan 8.360 nan 0.000 0.451 36 S N -1.032 114.627 115.700 -0.068 0.000 2.666 36 S HA 0.120 4.590 4.470 0.000 0.000 0.239 36 S C 0.435 174.965 174.600 -0.116 0.000 1.031 36 S CA 0.182 58.350 58.200 -0.053 0.000 1.015 36 S CB -0.122 63.078 63.200 0.001 0.000 0.981 36 S HN 0.327 nan 8.310 nan 0.000 0.547 37 N N 0.988 119.506 118.700 -0.302 0.000 2.740 37 N HA -0.221 4.519 4.740 0.000 0.000 0.248 37 N C -0.847 174.474 175.510 -0.315 0.000 1.062 37 N CA 0.516 53.273 53.050 -0.488 0.000 0.704 37 N CB -1.288 37.040 38.487 -0.265 0.000 0.968 37 N HN 0.423 nan 8.380 nan 0.000 0.547 38 F N -3.497 116.424 119.950 -0.047 0.000 2.953 38 F HA -0.260 4.267 4.527 0.000 0.000 0.292 38 F C 0.624 176.483 175.800 0.098 0.000 0.747 38 F CA 0.875 58.881 58.000 0.010 0.000 1.222 38 F CB -2.219 36.812 39.000 0.052 0.000 1.457 38 F HN 0.389 nan 8.300 nan 0.000 0.383 39 N N 0.964 119.777 118.700 0.189 0.000 2.426 39 N HA 0.299 5.039 4.740 0.000 0.000 0.257 39 N C 1.164 176.764 175.510 0.151 0.000 1.002 39 N CA 0.546 53.692 53.050 0.160 0.000 0.942 39 N CB 1.282 39.824 38.487 0.093 0.000 1.112 39 N HN 0.205 nan 8.380 nan 0.000 0.499 40 T N 0.631 115.296 114.554 0.184 0.000 3.007 40 T HA -0.083 4.267 4.350 0.000 0.000 0.270 40 T C 0.956 175.729 174.700 0.121 0.000 1.107 40 T CA 1.128 63.325 62.100 0.162 0.000 1.118 40 T CB -0.026 68.966 68.868 0.207 0.000 0.889 40 T HN 0.529 nan 8.240 nan 0.000 0.506 41 Q N 0.497 120.359 119.800 0.103 0.000 2.319 41 Q HA 0.441 4.781 4.340 0.000 0.000 0.202 41 Q C 0.788 176.836 176.000 0.079 0.000 0.896 41 Q CA -0.112 55.745 55.803 0.091 0.000 0.942 41 Q CB 0.430 29.211 28.738 0.071 0.000 1.083 41 Q HN 0.723 nan 8.270 nan 0.000 0.510 42 A N 1.812 124.675 122.820 0.071 0.000 2.511 42 A HA 0.257 4.577 4.320 0.000 0.000 0.242 42 A C 0.409 178.002 177.584 0.015 0.000 1.069 42 A CA 0.448 52.508 52.037 0.039 0.000 0.763 42 A CB 0.138 19.157 19.000 0.033 0.000 1.001 42 A HN 0.204 nan 8.150 nan 0.000 0.498 43 T N 0.017 114.546 114.554 -0.043 0.000 2.952 43 T HA 0.609 4.960 4.350 0.000 0.000 0.305 43 T C -1.004 173.616 174.700 -0.133 0.000 1.064 43 T CA -0.851 61.155 62.100 -0.157 0.000 1.008 43 T CB 1.351 70.086 68.868 -0.222 0.000 1.078 43 T HN 0.553 nan 8.240 nan 0.000 0.459 44 N N 1.117 119.714 118.700 -0.172 0.000 2.352 44 N HA 0.480 5.220 4.740 0.000 0.000 0.291 44 N C -0.956 174.465 175.510 -0.148 0.000 1.040 44 N CA -0.725 52.257 53.050 -0.113 0.000 0.864 44 N CB 1.693 40.146 38.487 -0.057 0.000 1.440 44 N HN 0.487 nan 8.380 nan 0.000 0.483 45 R N 2.182 122.614 120.500 -0.113 0.000 2.404 45 R HA 0.450 4.790 4.340 0.000 0.000 0.291 45 R C -0.927 175.334 176.300 -0.065 0.000 1.025 45 R CA -0.349 55.689 56.100 -0.103 0.000 0.991 45 R CB 0.416 30.667 30.300 -0.082 0.000 1.053 45 R HN 0.662 nan 8.270 nan 0.000 0.479 46 N N 0.465 119.127 118.700 -0.063 0.000 2.384 46 N HA 0.126 4.867 4.740 0.000 0.000 0.301 46 N C 0.910 176.399 175.510 -0.035 0.000 1.133 46 N CA -0.223 52.803 53.050 -0.040 0.000 0.853 46 N CB 1.584 40.048 38.487 -0.037 0.000 1.241 46 N HN 0.525 nan 8.380 nan 0.000 0.502 47 T N -1.155 113.387 114.554 -0.021 0.000 2.620 47 T HA -0.249 4.101 4.350 0.000 0.000 0.267 47 T C 0.671 175.358 174.700 -0.021 0.000 1.044 47 T CA 1.554 63.644 62.100 -0.016 0.000 1.161 47 T CB -0.545 68.319 68.868 -0.006 0.000 0.862 47 T HN 0.444 nan 8.240 nan 0.000 0.438 48 D N 1.951 122.337 120.400 -0.024 0.000 2.387 48 D HA 0.323 4.963 4.640 0.000 0.000 0.257 48 D C 1.384 177.655 176.300 -0.049 0.000 1.198 48 D CA 0.860 54.841 54.000 -0.031 0.000 0.945 48 D CB -1.092 39.694 40.800 -0.025 0.000 0.907 48 D HN 0.711 nan 8.370 nan 0.000 0.518 49 G N 0.604 109.378 108.800 -0.044 0.000 2.361 49 G HA2 -0.316 3.644 3.960 0.000 0.000 0.294 49 G HA3 -0.316 3.644 3.960 0.000 0.000 0.294 49 G C 0.421 175.285 174.900 -0.059 0.000 1.004 49 G CA 0.741 45.814 45.100 -0.044 0.000 0.870 49 G HN 0.473 nan 8.290 nan 0.000 0.510 50 S N -1.200 114.451 115.700 -0.082 0.000 2.690 50 S HA 0.866 5.336 4.470 0.000 0.000 0.291 50 S C 0.208 174.753 174.600 -0.092 0.000 1.138 50 S CA 0.550 58.682 58.200 -0.112 0.000 1.013 50 S CB 1.814 64.899 63.200 -0.191 0.000 1.053 50 S HN 0.549 nan 8.310 nan 0.000 0.539 51 T N 2.540 117.055 114.554 -0.065 0.000 2.909 51 T HA 0.426 4.776 4.350 0.000 0.000 0.299 51 T C -1.912 172.716 174.700 -0.120 0.000 1.073 51 T CA -0.750 61.251 62.100 -0.165 0.000 0.999 51 T CB 1.391 70.101 68.868 -0.263 0.000 1.098 51 T HN 0.587 nan 8.240 nan 0.000 0.477 52 D N 1.935 122.188 120.400 -0.246 0.000 2.274 52 D HA 0.453 5.093 4.640 0.000 0.000 0.239 52 D C -0.916 175.227 176.300 -0.262 0.000 1.104 52 D CA 0.084 54.026 54.000 -0.098 0.000 0.840 52 D CB 0.767 41.547 40.800 -0.033 0.000 1.100 52 D HN 0.374 nan 8.370 nan 0.000 0.477 53 Y N 0.381 120.719 120.300 0.064 0.000 2.499 53 Y HA 0.569 5.120 4.550 0.001 0.000 0.347 53 Y C 1.130 177.074 175.900 0.072 0.000 0.987 53 Y CA -0.691 57.445 58.100 0.059 0.000 1.044 53 Y CB 2.110 40.601 38.460 0.051 0.000 1.245 53 Y HN 0.600 nan 8.280 nan 0.000 0.461 54 G N 0.861 109.793 108.800 0.220 0.000 2.725 54 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 54 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 54 G C 0.456 175.420 174.900 0.108 0.000 1.357 54 G CA -0.129 45.061 45.100 0.151 0.000 0.866 54 G HN 0.895 nan 8.290 nan 0.000 0.548 55 I N -1.624 118.993 120.570 0.079 0.000 2.335 55 I HA 0.051 4.221 4.170 0.000 0.000 0.251 55 I C 2.237 178.367 176.117 0.022 0.000 1.129 55 I CA 1.854 63.179 61.300 0.041 0.000 1.402 55 I CB -0.424 37.566 38.000 -0.016 0.000 1.069 55 I HN 0.317 nan 8.210 nan 0.000 0.424 56 L N 0.168 121.428 121.223 0.062 0.000 2.808 56 L HA 0.255 4.595 4.340 0.000 0.000 0.246 56 L C 0.064 177.130 176.870 0.328 0.000 1.153 56 L CA -0.113 54.789 54.840 0.104 0.000 0.956 56 L CB -0.009 42.087 42.059 0.063 0.000 1.270 56 L HN 0.198 nan 8.230 nan 0.000 0.528 57 Q N 1.217 121.154 119.800 0.228 0.000 2.453 57 Q HA -0.174 4.167 4.340 0.000 0.000 0.350 57 Q C -0.297 175.848 176.000 0.242 0.000 1.447 57 Q CA 0.888 56.816 55.803 0.209 0.000 0.968 57 Q CB -1.427 27.416 28.738 0.176 0.000 1.175 57 Q HN 0.455 nan 8.270 nan 0.000 0.354 58 I N 1.063 121.785 120.570 0.253 0.000 2.519 58 I HA 0.047 4.217 4.170 0.000 0.000 0.287 58 I C 1.034 177.319 176.117 0.281 0.000 1.047 58 I CA -0.150 61.282 61.300 0.221 0.000 1.381 58 I CB 0.702 38.818 38.000 0.194 0.000 1.417 58 I HN 0.231 nan 8.210 nan 0.000 0.540 59 N N 2.252 121.143 118.700 0.319 0.000 2.472 59 N HA 0.063 4.803 4.740 0.000 0.000 0.277 59 N C 0.937 176.549 175.510 0.170 0.000 1.081 59 N CA -0.155 53.029 53.050 0.223 0.000 0.973 59 N CB 0.988 39.548 38.487 0.123 0.000 1.105 59 N HN 0.581 nan 8.380 nan 0.000 0.470 60 S N 2.810 118.553 115.700 0.071 0.000 2.481 60 S HA -0.096 4.374 4.470 0.000 0.000 0.231 60 S C 1.806 176.280 174.600 -0.211 0.000 0.996 60 S CA 0.368 58.578 58.200 0.017 0.000 0.942 60 S CB -0.083 63.198 63.200 0.134 0.000 0.768 60 S HN 0.611 nan 8.310 nan 0.000 0.520 61 R N 0.513 120.706 120.500 -0.511 0.000 2.082 61 R HA -0.017 4.324 4.340 0.000 0.000 0.234 61 R C 1.719 177.541 176.300 -0.796 0.000 1.136 61 R CA 2.376 57.956 56.100 -0.867 0.000 0.935 61 R CB -0.136 29.249 30.300 -1.525 0.000 0.842 61 R HN 0.652 nan 8.270 nan 0.000 0.430 62 W N -3.009 118.134 121.300 -0.260 0.000 2.871 62 W HA 0.142 4.802 4.660 -0.001 0.000 0.267 62 W C 1.225 177.249 176.519 -0.826 0.000 1.180 62 W CA -0.458 56.509 57.345 -0.631 0.000 1.463 62 W CB -0.556 28.348 29.460 -0.927 0.000 0.966 62 W HN 0.146 nan 8.180 nan 0.000 0.605 63 W N 1.217 122.616 121.300 0.165 0.000 2.683 63 W HA 0.122 4.783 4.660 0.001 0.000 0.267 63 W C 1.037 177.580 176.519 0.040 0.000 1.243 63 W CA 0.591 58.003 57.345 0.111 0.000 1.380 63 W CB -0.207 29.331 29.460 0.129 0.000 1.063 63 W HN -0.311 nan 8.180 nan 0.000 0.599 64 c N -0.773 117.920 118.600 0.156 0.000 3.080 64 c HA 0.559 5.129 4.570 0.000 0.000 0.307 64 c C -0.391 173.679 174.090 -0.033 0.000 1.311 64 c CA -1.314 55.041 56.329 0.043 0.000 1.533 64 c CB 1.061 43.572 42.510 0.002 0.000 1.970 64 c HN 0.123 nan 8.230 nan 0.000 0.467 65 N N 1.584 120.248 118.700 -0.060 0.000 2.414 65 N HA 0.317 5.058 4.740 0.000 0.000 0.256 65 N C -0.191 175.256 175.510 -0.106 0.000 1.029 65 N CA 0.187 53.195 53.050 -0.069 0.000 0.948 65 N CB 1.054 39.511 38.487 -0.051 0.000 1.102 65 N HN 0.955 nan 8.380 nan 0.000 0.496 66 D N 2.382 122.734 120.400 -0.080 0.000 2.503 66 D HA 0.198 4.838 4.640 0.000 0.000 0.218 66 D C 1.074 177.363 176.300 -0.019 0.000 1.183 66 D CA 0.200 54.159 54.000 -0.067 0.000 0.827 66 D CB -0.082 40.725 40.800 0.012 0.000 1.034 66 D HN 0.623 nan 8.370 nan 0.000 0.510 67 G N 3.087 111.869 108.800 -0.030 0.000 2.950 67 G HA2 -0.495 3.466 3.960 0.000 0.000 0.299 67 G HA3 -0.495 3.466 3.960 0.000 0.000 0.299 67 G C 1.037 175.926 174.900 -0.019 0.000 1.310 67 G CA 0.881 45.967 45.100 -0.023 0.000 0.994 67 G HN 0.564 nan 8.290 nan 0.000 0.575 68 R N 0.884 121.379 120.500 -0.008 0.000 2.599 68 R HA -0.119 4.221 4.340 0.000 0.000 0.246 68 R C 0.017 176.305 176.300 -0.020 0.000 1.198 68 R CA 1.767 57.862 56.100 -0.007 0.000 1.205 68 R CB -1.798 28.507 30.300 0.008 0.000 0.770 68 R HN 0.497 nan 8.270 nan 0.000 0.537 69 T N 1.393 115.925 114.554 -0.036 0.000 2.788 69 T HA 0.242 4.592 4.350 0.000 0.000 0.296 69 T C -1.735 172.924 174.700 -0.069 0.000 1.009 69 T CA -1.758 60.303 62.100 -0.065 0.000 0.949 69 T CB 2.039 70.849 68.868 -0.097 0.000 0.946 69 T HN -0.086 nan 8.240 nan 0.000 0.453 70 P HA -0.094 nan 4.420 nan 0.000 0.203 70 P C 1.226 178.493 177.300 -0.055 0.000 1.087 70 P CA 0.911 63.981 63.100 -0.049 0.000 0.952 70 P CB -0.098 31.579 31.700 -0.040 0.000 0.758 71 G N -0.448 108.316 108.800 -0.061 0.000 3.717 71 G HA2 0.312 4.272 3.960 0.000 0.000 0.258 71 G HA3 0.312 4.272 3.960 0.000 0.000 0.258 71 G C -0.113 174.742 174.900 -0.074 0.000 1.088 71 G CA -0.061 45.010 45.100 -0.049 0.000 1.737 71 G HN 0.397 nan 8.290 nan 0.000 0.648 72 S N 0.095 115.739 115.700 -0.094 0.000 2.565 72 S HA 0.725 5.196 4.470 0.000 0.000 0.290 72 S C 0.049 174.593 174.600 -0.092 0.000 1.150 72 S CA -0.901 57.221 58.200 -0.131 0.000 1.058 72 S CB 2.528 65.647 63.200 -0.135 0.000 1.032 72 S HN 0.344 nan 8.310 nan 0.000 0.510 73 R N 1.030 121.465 120.500 -0.109 0.000 2.902 73 R HA 0.456 4.796 4.340 0.000 0.000 0.258 73 R C -0.697 175.538 176.300 -0.108 0.000 1.071 73 R CA -0.726 55.319 56.100 -0.092 0.000 1.024 73 R CB 1.468 31.715 30.300 -0.089 0.000 1.184 73 R HN 0.893 nan 8.270 nan 0.000 0.492 74 N N 2.425 121.077 118.700 -0.079 0.000 2.750 74 N HA 0.038 4.778 4.740 0.000 0.000 0.253 74 N C -0.002 175.497 175.510 -0.018 0.000 1.408 74 N CA -0.068 52.956 53.050 -0.043 0.000 0.780 74 N CB 0.792 39.262 38.487 -0.028 0.000 1.191 74 N HN 0.286 nan 8.380 nan 0.000 0.511 75 L N 1.014 122.202 121.223 -0.058 0.000 2.191 75 L HA -0.000 4.340 4.340 0.000 0.000 0.212 75 L C 2.045 179.020 176.870 0.175 0.000 1.103 75 L CA 1.332 56.175 54.840 0.005 0.000 0.769 75 L CB -0.471 41.433 42.059 -0.259 0.000 0.908 75 L HN 0.624 nan 8.230 nan 0.000 0.438 76 c N -1.099 117.648 118.600 0.244 0.000 2.673 76 c HA 0.219 4.789 4.570 0.000 0.000 0.264 76 c C 1.194 175.350 174.090 0.110 0.000 1.304 76 c CA -0.420 56.037 56.329 0.213 0.000 1.727 76 c CB -1.175 41.489 42.510 0.257 0.000 1.932 76 c HN 0.752 nan 8.230 nan 0.000 0.563 77 N N 1.153 119.901 118.700 0.079 0.000 2.726 77 N HA -0.180 4.560 4.740 0.000 0.000 0.253 77 N C -0.753 174.774 175.510 0.029 0.000 1.059 77 N CA 1.163 54.236 53.050 0.040 0.000 0.701 77 N CB -1.438 37.071 38.487 0.037 0.000 0.899 77 N HN 0.751 nan 8.380 nan 0.000 0.548 78 I N -3.831 116.752 120.570 0.023 0.000 2.882 78 I HA 0.607 4.777 4.170 0.000 0.000 0.298 78 I C -2.780 173.320 176.117 -0.029 0.000 1.462 78 I CA -2.213 59.087 61.300 0.000 0.000 1.000 78 I CB 2.141 40.146 38.000 0.008 0.000 1.340 78 I HN -0.230 nan 8.210 nan 0.000 0.462 79 P HA 0.158 nan 4.420 nan 0.000 0.268 79 P C 0.432 177.642 177.300 -0.149 0.000 1.204 79 P CA -0.229 62.818 63.100 -0.088 0.000 0.768 79 P CB 0.708 32.368 31.700 -0.067 0.000 0.842 80 c N 1.408 119.844 118.600 -0.273 0.000 2.422 80 c HA -0.109 4.461 4.570 0.000 0.000 0.286 80 c C 2.640 176.448 174.090 -0.471 0.000 1.412 80 c CA 1.659 57.664 56.329 -0.539 0.000 1.786 80 c CB -1.849 39.969 42.510 -1.154 0.000 1.835 80 c HN 0.687 nan 8.230 nan 0.000 0.533 81 S N 1.448 116.993 115.700 -0.258 0.000 2.428 81 S HA -0.015 4.455 4.470 0.000 0.000 0.230 81 S C 1.982 176.544 174.600 -0.064 0.000 1.014 81 S CA 1.099 59.227 58.200 -0.121 0.000 0.957 81 S CB -0.421 62.736 63.200 -0.072 0.000 0.784 81 S HN 0.601 nan 8.310 nan 0.000 0.499 82 A N 1.744 124.525 122.820 -0.066 0.000 1.940 82 A HA 0.092 4.413 4.320 0.000 0.000 0.219 82 A C 1.940 179.517 177.584 -0.011 0.000 1.176 82 A CA 1.284 53.303 52.037 -0.030 0.000 0.631 82 A CB -0.762 18.222 19.000 -0.027 0.000 0.814 82 A HN 0.478 nan 8.150 nan 0.000 0.446 83 L N -0.653 120.560 121.223 -0.017 0.000 2.622 83 L HA 0.125 4.465 4.340 0.000 0.000 0.233 83 L C 1.198 178.112 176.870 0.074 0.000 1.156 83 L CA 0.944 55.803 54.840 0.032 0.000 0.866 83 L CB -0.454 41.639 42.059 0.056 0.000 0.980 83 L HN 0.356 nan 8.230 nan 0.000 0.448 84 L N -1.702 119.559 121.223 0.065 0.000 2.965 84 L HA 0.217 4.557 4.340 0.000 0.000 0.254 84 L C 0.811 177.723 176.870 0.071 0.000 1.220 84 L CA -0.190 54.705 54.840 0.092 0.000 1.023 84 L CB -0.045 42.082 42.059 0.113 0.000 1.355 84 L HN 0.165 nan 8.230 nan 0.000 0.545 85 S N -2.058 113.678 115.700 0.059 0.000 2.694 85 S HA 0.333 4.803 4.470 0.000 0.000 0.278 85 S C 1.085 175.736 174.600 0.084 0.000 1.152 85 S CA -0.610 57.623 58.200 0.054 0.000 1.010 85 S CB 1.713 64.935 63.200 0.036 0.000 1.104 85 S HN 0.032 nan 8.310 nan 0.000 0.547 86 S N 0.201 115.944 115.700 0.071 0.000 2.421 86 S HA 0.117 4.588 4.470 0.000 0.000 0.224 86 S C -0.066 174.627 174.600 0.154 0.000 1.035 86 S CA 0.386 58.638 58.200 0.086 0.000 0.953 86 S CB -0.279 62.919 63.200 -0.002 0.000 0.810 86 S HN 0.639 nan 8.310 nan 0.000 0.497 87 D N 0.898 121.357 120.400 0.098 0.000 2.308 87 D HA 0.255 4.895 4.640 0.000 0.000 0.251 87 D C 0.555 176.881 176.300 0.044 0.000 1.127 87 D CA -0.204 53.856 54.000 0.100 0.000 0.876 87 D CB 1.075 41.919 40.800 0.074 0.000 1.176 87 D HN -0.046 nan 8.370 nan 0.000 0.446 88 I N 1.589 122.143 120.570 -0.026 0.000 3.059 88 I HA -0.154 4.016 4.170 0.000 0.000 0.270 88 I C 2.047 177.956 176.117 -0.346 0.000 1.238 88 I CA 0.779 61.957 61.300 -0.203 0.000 1.478 88 I CB -0.272 37.547 38.000 -0.303 0.000 1.097 88 I HN 0.377 nan 8.210 nan 0.000 0.455 89 T N 1.015 115.353 114.554 -0.360 0.000 2.527 89 T HA -0.394 3.956 4.350 0.000 0.000 0.258 89 T C 2.051 176.644 174.700 -0.179 0.000 1.175 89 T CA 2.293 64.224 62.100 -0.281 0.000 1.168 89 T CB -0.823 68.023 68.868 -0.036 0.000 0.860 89 T HN 0.490 nan 8.240 nan 0.000 0.429 90 A N 0.981 123.743 122.820 -0.097 0.000 1.873 90 A HA -0.174 4.147 4.320 0.000 0.000 0.218 90 A C 2.670 180.217 177.584 -0.062 0.000 1.193 90 A CA 2.532 54.536 52.037 -0.055 0.000 0.629 90 A CB -1.162 17.823 19.000 -0.025 0.000 0.826 90 A HN 0.467 nan 8.150 nan 0.000 0.447 91 S N -0.818 114.836 115.700 -0.076 0.000 2.356 91 S HA -0.167 4.303 4.470 0.000 0.000 0.223 91 S C 2.105 176.640 174.600 -0.108 0.000 1.032 91 S CA 1.803 59.969 58.200 -0.057 0.000 1.005 91 S CB -0.766 62.404 63.200 -0.050 0.000 0.867 91 S HN 0.947 nan 8.310 nan 0.000 0.449 92 V N 0.978 120.763 119.914 -0.215 0.000 2.427 92 V HA -0.152 3.969 4.120 0.000 0.000 0.248 92 V C 1.457 177.405 176.094 -0.243 0.000 1.051 92 V CA 2.061 64.188 62.300 -0.289 0.000 1.048 92 V CB -1.188 30.390 31.823 -0.409 0.000 0.666 92 V HN 0.427 nan 8.190 nan 0.000 0.456 93 N N -0.539 118.061 118.700 -0.167 0.000 2.188 93 N HA -0.159 4.581 4.740 0.000 0.000 0.184 93 N C 1.935 177.400 175.510 -0.075 0.000 1.018 93 N CA 1.482 54.463 53.050 -0.115 0.000 0.858 93 N CB -0.316 38.135 38.487 -0.059 0.000 0.989 93 N HN 0.620 nan 8.380 nan 0.000 0.426 94 c N 0.936 119.507 118.600 -0.049 0.000 2.466 94 c HA 0.129 4.699 4.570 0.000 0.000 0.278 94 c C 2.908 176.947 174.090 -0.085 0.000 1.288 94 c CA 0.800 57.116 56.329 -0.022 0.000 1.722 94 c CB -1.112 41.412 42.510 0.025 0.000 2.017 94 c HN 0.470 nan 8.230 nan 0.000 0.488 95 A N 0.236 123.039 122.820 -0.029 0.000 1.940 95 A HA -0.218 4.102 4.320 0.000 0.000 0.219 95 A C 2.178 179.826 177.584 0.106 0.000 1.176 95 A CA 1.958 54.073 52.037 0.131 0.000 0.631 95 A CB -0.576 18.506 19.000 0.137 0.000 0.814 95 A HN 0.764 nan 8.150 nan 0.000 0.446 96 K N -0.545 119.810 120.400 -0.076 0.000 2.057 96 K HA -0.120 4.200 4.320 0.000 0.000 0.207 96 K C 2.186 178.833 176.600 0.079 0.000 1.049 96 K CA 1.599 57.825 56.287 -0.102 0.000 0.931 96 K CB -0.123 32.181 32.500 -0.326 0.000 0.714 96 K HN 0.446 nan 8.250 nan 0.000 0.440 97 K N 0.861 121.261 120.400 0.001 0.000 2.002 97 K HA -0.077 4.243 4.320 0.000 0.000 0.209 97 K C 2.026 178.573 176.600 -0.089 0.000 1.048 97 K CA 1.308 57.605 56.287 0.018 0.000 0.930 97 K CB -0.034 32.509 32.500 0.071 0.000 0.714 97 K HN 0.051 nan 8.250 nan 0.000 0.438 98 I N 0.211 120.552 120.570 -0.381 0.000 2.226 98 I HA -0.265 3.905 4.170 0.000 0.000 0.245 98 I C 2.296 178.280 176.117 -0.222 0.000 1.100 98 I CA 0.805 61.733 61.300 -0.619 0.000 1.374 98 I CB -0.305 37.097 38.000 -0.997 0.000 1.057 98 I HN 0.044 nan 8.210 nan 0.000 0.413 99 V N 1.049 120.988 119.914 0.043 0.000 2.332 99 V HA -0.245 3.875 4.120 0.000 0.000 0.248 99 V C 1.802 177.953 176.094 0.096 0.000 1.055 99 V CA 2.414 64.805 62.300 0.153 0.000 1.038 99 V CB -0.276 31.787 31.823 0.400 0.000 0.651 99 V HN 0.574 nan 8.190 nan 0.000 0.450 100 S N -1.126 114.646 115.700 0.119 0.000 2.526 100 S HA 0.188 4.658 4.470 0.000 0.000 0.247 100 S C 0.388 175.028 174.600 0.067 0.000 1.076 100 S CA 0.110 58.368 58.200 0.096 0.000 1.105 100 S CB 0.313 63.581 63.200 0.114 0.000 0.793 100 S HN 0.629 nan 8.310 nan 0.000 0.458 101 D N 1.304 121.727 120.400 0.038 0.000 2.525 101 D HA 0.371 5.011 4.640 0.000 0.000 0.229 101 D C 1.233 177.543 176.300 0.017 0.000 1.202 101 D CA 0.426 54.459 54.000 0.056 0.000 0.828 101 D CB -0.426 40.447 40.800 0.120 0.000 1.008 101 D HN 0.493 nan 8.370 nan 0.000 0.493 102 G N 1.003 109.811 108.800 0.013 0.000 2.130 102 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 102 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 102 G C 0.571 175.468 174.900 -0.004 0.000 0.999 102 G CA -0.129 44.975 45.100 0.006 0.000 0.686 102 G HN 0.394 nan 8.290 nan 0.000 0.515 103 N N -0.046 118.645 118.700 -0.015 0.000 2.142 103 N HA 0.327 5.067 4.740 0.000 0.000 0.233 103 N C 1.423 176.926 175.510 -0.010 0.000 1.335 103 N CA 0.917 53.957 53.050 -0.017 0.000 0.837 103 N CB 1.093 39.545 38.487 -0.059 0.000 1.238 103 N HN 1.351 nan 8.380 nan 0.000 0.501 104 G N 2.210 111.017 108.800 0.012 0.000 2.582 104 G HA2 -0.351 3.609 3.960 0.000 0.000 0.300 104 G HA3 -0.351 3.609 3.960 0.000 0.000 0.300 104 G C 0.879 175.609 174.900 -0.283 0.000 1.300 104 G CA 0.483 45.583 45.100 0.001 0.000 0.959 104 G HN 0.231 nan 8.290 nan 0.000 0.548 105 M N 0.598 119.748 119.600 -0.750 0.000 2.686 105 M HA 0.010 4.490 4.480 0.000 0.000 0.246 105 M C 2.012 177.935 176.300 -0.629 0.000 1.096 105 M CA 0.952 55.584 55.300 -1.113 0.000 1.076 105 M CB -0.449 30.622 32.600 -2.549 0.000 1.504 105 M HN 0.508 nan 8.290 nan 0.000 0.524 106 N N 1.010 119.585 118.700 -0.210 0.000 2.585 106 N HA -0.059 4.681 4.740 0.000 0.000 0.188 106 N C 1.609 177.140 175.510 0.035 0.000 1.102 106 N CA 0.879 54.002 53.050 0.122 0.000 0.920 106 N CB -0.035 38.543 38.487 0.152 0.000 0.963 106 N HN 0.348 nan 8.380 nan 0.000 0.447 107 A N -0.219 122.515 122.820 -0.144 0.000 2.015 107 A HA -0.085 4.235 4.320 0.000 0.000 0.219 107 A C 0.230 177.600 177.584 -0.357 0.000 1.163 107 A CA 0.520 52.335 52.037 -0.370 0.000 0.646 107 A CB -0.104 18.459 19.000 -0.727 0.000 0.806 107 A HN 0.306 nan 8.150 nan 0.000 0.448 108 W N 0.802 122.062 121.300 -0.067 0.000 2.308 108 W HA 0.376 5.036 4.660 0.000 0.000 0.311 108 W C 0.784 177.379 176.519 0.126 0.000 1.088 108 W CA -0.596 56.760 57.345 0.019 0.000 1.309 108 W CB 0.867 30.297 29.460 -0.051 0.000 1.229 108 W HN 0.095 nan 8.180 nan 0.000 0.427 109 V N 2.727 122.789 119.914 0.246 0.000 2.343 109 V HA -0.304 3.816 4.120 0.000 0.000 0.247 109 V C 2.220 178.422 176.094 0.181 0.000 1.051 109 V CA 2.318 64.728 62.300 0.182 0.000 1.036 109 V CB -1.381 30.511 31.823 0.116 0.000 0.654 109 V HN 0.633 nan 8.190 nan 0.000 0.451 110 A N -0.366 122.579 122.820 0.209 0.000 1.930 110 A HA -0.227 4.093 4.320 0.000 0.000 0.217 110 A C 1.952 179.635 177.584 0.165 0.000 1.175 110 A CA 1.702 53.836 52.037 0.160 0.000 0.627 110 A CB -0.903 18.210 19.000 0.189 0.000 0.815 110 A HN 0.772 nan 8.150 nan 0.000 0.443 111 W N 0.608 121.946 121.300 0.063 0.000 2.355 111 W HA -0.161 4.499 4.660 0.001 0.000 0.309 111 W C 2.331 178.853 176.519 0.005 0.000 1.206 111 W CA 1.875 59.223 57.345 0.005 0.000 1.284 111 W CB -0.123 29.298 29.460 -0.065 0.000 1.145 111 W HN 0.186 nan 8.180 nan 0.000 0.502 112 R N 0.927 121.624 120.500 0.328 0.000 2.097 112 R HA -0.228 4.112 4.340 0.000 0.000 0.236 112 R C 1.755 177.950 176.300 -0.175 0.000 1.135 112 R CA 2.540 58.683 56.100 0.072 0.000 0.934 112 R CB -1.428 29.030 30.300 0.263 0.000 0.846 112 R HN 0.462 nan 8.270 nan 0.000 0.431 113 N N -0.453 118.196 118.700 -0.086 0.000 2.106 113 N HA -0.130 4.611 4.740 0.000 0.000 0.188 113 N C 1.716 177.096 175.510 -0.216 0.000 1.029 113 N CA 1.244 54.220 53.050 -0.124 0.000 0.848 113 N CB -0.033 38.411 38.487 -0.071 0.000 1.007 113 N HN 0.143 nan 8.380 nan 0.000 0.423 114 R N -0.985 119.352 120.500 -0.272 0.000 2.335 114 R HA 0.278 4.618 4.340 0.000 0.000 0.210 114 R C 0.860 176.974 176.300 -0.310 0.000 0.892 114 R CA 0.181 56.044 56.100 -0.396 0.000 1.048 114 R CB 0.498 30.317 30.300 -0.802 0.000 1.067 114 R HN 0.271 nan 8.270 nan 0.000 0.524 115 c N -0.582 117.777 118.600 -0.401 0.000 3.123 115 c HA 0.219 4.789 4.570 0.000 0.000 0.399 115 c C 0.751 174.469 174.090 -0.620 0.000 1.320 115 c CA -0.728 55.343 56.329 -0.429 0.000 1.949 115 c CB 0.066 42.256 42.510 -0.533 0.000 2.692 115 c HN 0.213 nan 8.230 nan 0.000 0.623 116 K N 1.530 121.362 120.400 -0.947 0.000 2.412 116 K HA 0.390 4.710 4.320 0.000 0.000 0.284 116 K C 1.068 177.465 176.600 -0.338 0.000 1.046 116 K CA 1.103 56.895 56.287 -0.825 0.000 0.999 116 K CB -0.165 31.817 32.500 -0.864 0.000 0.941 116 K HN 0.523 nan 8.250 nan 0.000 0.474 117 G N 2.544 111.236 108.800 -0.180 0.000 2.160 117 G HA2 -0.235 3.725 3.960 0.000 0.000 0.251 117 G HA3 -0.235 3.725 3.960 0.000 0.000 0.251 117 G C 0.155 175.021 174.900 -0.057 0.000 1.008 117 G CA 0.456 45.508 45.100 -0.081 0.000 0.724 117 G HN 0.644 nan 8.290 nan 0.000 0.514 118 T N -0.431 114.094 114.554 -0.049 0.000 2.948 118 T HA 0.473 4.823 4.350 0.000 0.000 0.285 118 T C -0.004 174.724 174.700 0.047 0.000 1.019 118 T CA 0.143 62.245 62.100 0.002 0.000 1.013 118 T CB 1.357 70.229 68.868 0.007 0.000 1.117 118 T HN 0.186 nan 8.240 nan 0.000 0.533 119 D N 1.851 122.283 120.400 0.053 0.000 2.551 119 D HA 0.093 4.733 4.640 0.000 0.000 0.223 119 D C 1.545 177.916 176.300 0.118 0.000 1.144 119 D CA -0.445 53.590 54.000 0.058 0.000 1.025 119 D CB -0.327 40.483 40.800 0.018 0.000 1.085 119 D HN 0.292 nan 8.370 nan 0.000 0.506 120 V N 1.895 121.925 119.914 0.193 0.000 2.759 120 V HA -0.249 3.872 4.120 0.000 0.000 0.256 120 V C 2.045 178.320 176.094 0.302 0.000 1.080 120 V CA 1.725 64.242 62.300 0.362 0.000 1.101 120 V CB -1.141 30.883 31.823 0.335 0.000 0.698 120 V HN 0.522 nan 8.190 nan 0.000 0.477 121 Q N 2.227 122.128 119.800 0.168 0.000 2.364 121 Q HA 0.028 4.368 4.340 0.000 0.000 0.209 121 Q C 1.932 177.984 176.000 0.086 0.000 0.977 121 Q CA 2.062 57.943 55.803 0.130 0.000 0.885 121 Q CB -0.773 28.015 28.738 0.084 0.000 0.941 121 Q HN 0.629 nan 8.270 nan 0.000 0.464 122 A N 0.056 122.885 122.820 0.014 0.000 2.015 122 A HA -0.078 4.242 4.320 0.000 0.000 0.219 122 A C 1.307 178.794 177.584 -0.161 0.000 1.163 122 A CA 0.871 52.828 52.037 -0.133 0.000 0.646 122 A CB -0.999 17.837 19.000 -0.274 0.000 0.806 122 A HN 0.676 nan 8.150 nan 0.000 0.448 123 W N -1.091 120.256 121.300 0.078 0.000 2.961 123 W HA 0.130 4.791 4.660 0.001 0.000 0.240 123 W C 0.933 177.491 176.519 0.065 0.000 1.305 123 W CA -0.123 57.273 57.345 0.085 0.000 1.465 123 W CB 0.122 29.646 29.460 0.108 0.000 1.135 123 W HN 0.140 nan 8.180 nan 0.000 0.688 124 I N 0.056 120.750 120.570 0.208 0.000 3.974 124 I HA 0.125 4.295 4.170 0.000 0.000 0.334 124 I C 0.695 176.857 176.117 0.075 0.000 1.437 124 I CA -0.676 60.707 61.300 0.138 0.000 1.113 124 I CB -0.779 37.308 38.000 0.145 0.000 1.063 124 I HN -0.249 nan 8.210 nan 0.000 0.400 125 R N 1.032 121.563 120.500 0.051 0.000 2.484 125 R HA 0.268 4.608 4.340 0.000 0.000 0.293 125 R C 1.374 177.683 176.300 0.016 0.000 1.023 125 R CA 1.157 57.264 56.100 0.012 0.000 1.037 125 R CB 0.008 30.289 30.300 -0.031 0.000 0.951 125 R HN 0.428 nan 8.270 nan 0.000 0.418 126 G N 3.056 111.863 108.800 0.011 0.000 2.233 126 G HA2 -0.329 3.631 3.960 0.000 0.000 0.270 126 G HA3 -0.329 3.631 3.960 0.000 0.000 0.270 126 G C -0.024 174.885 174.900 0.016 0.000 1.011 126 G CA 0.351 45.458 45.100 0.011 0.000 0.762 126 G HN 0.652 nan 8.290 nan 0.000 0.511 127 c N 0.277 118.891 118.600 0.024 0.000 2.415 127 c HA 0.496 5.066 4.570 0.000 0.000 0.369 127 c C 1.205 175.306 174.090 0.019 0.000 1.279 127 c CA -0.856 55.487 56.329 0.024 0.000 1.886 127 c CB 0.331 42.861 42.510 0.033 0.000 2.468 127 c HN 0.516 nan 8.230 nan 0.000 0.553 128 R N 3.542 124.051 120.500 0.014 0.000 2.605 128 R HA 0.525 4.865 4.340 0.000 0.000 0.271 128 R C -0.456 175.851 176.300 0.012 0.000 1.418 128 R CA 0.524 56.631 56.100 0.011 0.000 1.102 128 R CB -0.378 29.927 30.300 0.008 0.000 1.131 128 R HN 0.613 nan 8.270 nan 0.000 0.554 129 L N 0.000 121.232 121.223 0.016 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 0.000 0.813 129 L CB 0.000 42.074 42.059 0.025 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502