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 1ir9_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKMVS 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 0.000 176.606 176.600 0.009 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 1 K CB 0.000 32.390 32.500 -0.184 0.000 1.064 2 V N 5.435 125.341 119.914 -0.014 0.000 2.348 2 V HA 0.384 4.497 4.120 -0.012 0.000 0.270 2 V C -0.120 175.999 176.094 0.041 0.000 1.037 2 V CA -0.472 61.884 62.300 0.094 0.000 0.872 2 V CB 0.108 31.983 31.823 0.088 0.000 1.002 2 V HN 0.539 nan 8.190 nan 0.000 0.464 3 F N 2.587 122.562 119.950 0.043 0.000 2.406 3 F HA 0.577 5.106 4.527 0.003 0.000 0.327 3 F C 1.252 176.975 175.800 -0.128 0.000 1.153 3 F CA 0.483 58.442 58.000 -0.067 0.000 1.218 3 F CB 0.810 39.717 39.000 -0.154 0.000 1.215 3 F HN 0.526 nan 8.300 nan 0.000 0.570 4 G N 1.211 110.019 108.800 0.014 0.000 2.412 4 G HA2 0.285 4.238 3.960 -0.012 0.000 0.318 4 G HA3 0.285 4.238 3.960 -0.012 0.000 0.318 4 G C 0.642 175.371 174.900 -0.284 0.000 1.146 4 G CA -0.627 44.433 45.100 -0.067 0.000 0.882 4 G HN 0.749 nan 8.290 nan 0.000 0.501 5 R N 0.268 120.578 120.500 -0.317 0.000 2.115 5 R HA -0.194 4.139 4.340 -0.012 0.000 0.239 5 R C 2.280 178.458 176.300 -0.203 0.000 1.133 5 R CA 2.527 58.405 56.100 -0.371 0.000 0.935 5 R CB -0.667 29.657 30.300 0.041 0.000 0.853 5 R HN 0.551 nan 8.270 nan 0.000 0.433 6 c N 0.247 118.803 118.600 -0.073 0.000 2.450 6 c HA -0.005 4.558 4.570 -0.012 0.000 0.279 6 c C 2.510 176.584 174.090 -0.028 0.000 1.335 6 c CA 0.604 56.915 56.329 -0.030 0.000 1.749 6 c CB -0.776 41.733 42.510 -0.001 0.000 1.963 6 c HN 0.659 nan 8.230 nan 0.000 0.501 7 E N 0.772 120.963 120.200 -0.015 0.000 2.077 7 E HA -0.227 4.116 4.350 -0.012 0.000 0.193 7 E C 2.055 178.704 176.600 0.082 0.000 0.989 7 E CA 1.029 57.466 56.400 0.062 0.000 0.800 7 E CB -0.156 29.607 29.700 0.105 0.000 0.746 7 E HN 0.517 nan 8.360 nan 0.000 0.452 8 L N 0.844 122.044 121.223 -0.037 0.000 2.056 8 L HA -0.046 4.287 4.340 -0.012 0.000 0.207 8 L C 2.301 179.037 176.870 -0.223 0.000 1.078 8 L CA 2.075 56.734 54.840 -0.302 0.000 0.749 8 L CB -0.668 41.059 42.059 -0.552 0.000 0.901 8 L HN 0.178 nan 8.230 nan 0.000 0.433 9 A N -0.386 122.350 122.820 -0.140 0.000 1.908 9 A HA -0.172 4.141 4.320 -0.012 0.000 0.218 9 A C 2.439 179.998 177.584 -0.041 0.000 1.181 9 A CA 2.020 54.019 52.037 -0.063 0.000 0.627 9 A CB -1.195 17.801 19.000 -0.007 0.000 0.818 9 A HN 0.581 nan 8.150 nan 0.000 0.445 10 A N -0.433 122.373 122.820 -0.023 0.000 1.930 10 A HA 0.247 4.560 4.320 -0.012 0.000 0.217 10 A C 2.485 180.075 177.584 0.010 0.000 1.175 10 A CA 1.858 53.896 52.037 0.001 0.000 0.627 10 A CB -0.921 18.089 19.000 0.016 0.000 0.815 10 A HN 1.031 nan 8.150 nan 0.000 0.443 11 A N -0.463 122.359 122.820 0.004 0.000 1.898 11 A HA -0.092 4.221 4.320 -0.012 0.000 0.216 11 A C 2.242 179.848 177.584 0.037 0.000 1.181 11 A CA 1.741 53.806 52.037 0.047 0.000 0.620 11 A CB -0.522 18.472 19.000 -0.011 0.000 0.819 11 A HN 0.520 nan 8.150 nan 0.000 0.442 12 M N -0.931 118.599 119.600 -0.117 0.000 2.175 12 M HA -0.125 4.348 4.480 -0.012 0.000 0.264 12 M C 2.258 178.496 176.300 -0.103 0.000 1.063 12 M CA 1.884 57.078 55.300 -0.176 0.000 1.119 12 M CB -0.259 32.202 32.600 -0.231 0.000 1.377 12 M HN 0.476 nan 8.290 nan 0.000 0.415 13 K N 0.646 121.015 120.400 -0.052 0.000 2.025 13 K HA -0.188 4.125 4.320 -0.012 0.000 0.207 13 K C 2.128 178.713 176.600 -0.026 0.000 1.049 13 K CA 1.399 57.666 56.287 -0.033 0.000 0.933 13 K CB -0.095 32.400 32.500 -0.008 0.000 0.714 13 K HN 0.142 nan 8.250 nan 0.000 0.438 14 R N -0.340 120.156 120.500 -0.008 0.000 2.120 14 R HA -0.141 4.192 4.340 -0.012 0.000 0.234 14 R C 1.006 177.223 176.300 -0.138 0.000 1.123 14 R CA 1.685 57.750 56.100 -0.058 0.000 0.975 14 R CB -0.130 30.140 30.300 -0.049 0.000 0.866 14 R HN 0.361 nan 8.270 nan 0.000 0.446 15 H N -1.415 117.582 119.070 -0.121 0.000 2.536 15 H HA 0.228 4.776 4.556 -0.013 0.000 0.276 15 H C 0.778 175.996 175.328 -0.184 0.000 1.019 15 H CA 0.725 56.682 56.048 -0.152 0.000 1.159 15 H CB 0.823 30.471 29.762 -0.190 0.000 1.373 15 H HN 0.515 nan 8.280 nan 0.000 0.584 16 G N 0.417 109.176 108.800 -0.069 0.000 2.147 16 G HA2 -0.293 3.660 3.960 -0.012 0.000 0.244 16 G HA3 -0.293 3.660 3.960 -0.012 0.000 0.244 16 G C 0.951 175.777 174.900 -0.123 0.000 1.005 16 G CA 0.493 45.552 45.100 -0.068 0.000 0.713 16 G HN 0.465 nan 8.290 nan 0.000 0.515 17 L N -0.185 120.885 121.223 -0.256 0.000 2.270 17 L HA 0.142 4.475 4.340 -0.012 0.000 0.210 17 L C 1.394 178.146 176.870 -0.197 0.000 1.104 17 L CA 0.393 54.938 54.840 -0.492 0.000 0.804 17 L CB -0.067 41.419 42.059 -0.956 0.000 0.937 17 L HN 0.281 nan 8.230 nan 0.000 0.450 18 D N 1.188 121.562 120.400 -0.043 0.000 2.426 18 D HA -0.088 4.545 4.640 -0.012 0.000 0.261 18 D C 0.450 176.841 176.300 0.152 0.000 1.245 18 D CA 0.640 54.696 54.000 0.094 0.000 0.917 18 D CB 0.025 40.863 40.800 0.064 0.000 1.123 18 D HN 0.140 nan 8.370 nan 0.000 0.508 19 N N 1.606 120.455 118.700 0.247 0.000 2.800 19 N HA -0.309 4.424 4.740 -0.012 0.000 0.250 19 N C -0.843 174.803 175.510 0.226 0.000 1.078 19 N CA 0.396 53.575 53.050 0.215 0.000 0.804 19 N CB -1.559 36.995 38.487 0.112 0.000 1.135 19 N HN 0.501 nan 8.380 nan 0.000 0.565 20 Y N 1.834 122.252 120.300 0.197 0.000 2.544 20 Y HA 0.095 4.638 4.550 -0.011 0.000 0.330 20 Y C 0.879 176.963 175.900 0.307 0.000 1.136 20 Y CA 0.181 58.379 58.100 0.162 0.000 1.417 20 Y CB 0.398 38.874 38.460 0.027 0.000 1.229 20 Y HN 0.054 nan 8.280 nan 0.000 0.532 21 R N 3.810 124.153 120.500 -0.262 0.000 3.758 21 R HA -0.200 4.133 4.340 -0.012 0.000 0.299 21 R C 0.983 177.292 176.300 0.013 0.000 1.182 21 R CA 0.950 57.011 56.100 -0.066 0.000 0.809 21 R CB -2.332 28.061 30.300 0.155 0.000 1.249 21 R HN 1.482 nan 8.270 nan 0.000 0.497 22 G N -1.694 107.094 108.800 -0.021 0.000 2.162 22 G HA2 -0.382 3.571 3.960 -0.012 0.000 0.260 22 G HA3 -0.382 3.571 3.960 -0.012 0.000 0.260 22 G C -0.209 174.574 174.900 -0.194 0.000 0.976 22 G CA 0.535 45.557 45.100 -0.129 0.000 0.655 22 G HN 0.388 nan 8.290 nan 0.000 0.533 23 Y N 2.212 122.581 120.300 0.116 0.000 2.367 23 Y HA 0.526 5.069 4.550 -0.012 0.000 0.342 23 Y C 1.234 177.257 175.900 0.205 0.000 0.979 23 Y CA -0.260 57.881 58.100 0.067 0.000 1.161 23 Y CB 1.201 39.552 38.460 -0.181 0.000 1.155 23 Y HN 0.375 nan 8.280 nan 0.000 0.503 24 S N 2.417 118.265 115.700 0.247 0.000 2.576 24 S HA -0.039 4.424 4.470 -0.012 0.000 0.272 24 S C 1.137 175.939 174.600 0.336 0.000 1.352 24 S CA -0.707 57.639 58.200 0.243 0.000 1.021 24 S CB 0.720 64.022 63.200 0.171 0.000 0.887 24 S HN 0.762 nan 8.310 nan 0.000 0.542 25 L N 2.829 124.232 121.223 0.300 0.000 2.129 25 L HA 0.070 4.403 4.340 -0.012 0.000 0.212 25 L C 2.449 179.483 176.870 0.273 0.000 1.087 25 L CA 2.365 57.391 54.840 0.310 0.000 0.757 25 L CB -1.515 40.648 42.059 0.173 0.000 0.896 25 L HN 1.021 nan 8.230 nan 0.000 0.434 26 G N -0.980 107.964 108.800 0.240 0.000 2.450 26 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.220 26 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.220 26 G C 1.488 176.519 174.900 0.218 0.000 1.130 26 G CA 0.819 46.082 45.100 0.271 0.000 0.760 26 G HN 0.479 nan 8.290 nan 0.000 0.557 27 N N 0.198 118.995 118.700 0.162 0.000 2.106 27 N HA -0.108 4.625 4.740 -0.012 0.000 0.188 27 N C 2.000 177.383 175.510 -0.211 0.000 1.029 27 N CA 1.216 54.297 53.050 0.051 0.000 0.848 27 N CB -0.299 38.147 38.487 -0.068 0.000 1.007 27 N HN 0.578 nan 8.380 nan 0.000 0.423 28 W N 1.226 122.447 121.300 -0.131 0.000 2.388 28 W HA -0.027 4.625 4.660 -0.012 0.000 0.294 28 W C 2.333 178.698 176.519 -0.257 0.000 1.212 28 W CA 0.081 57.259 57.345 -0.279 0.000 1.271 28 W CB -0.675 28.634 29.460 -0.251 0.000 1.126 28 W HN -0.186 nan 8.180 nan 0.000 0.535 29 V N -0.620 119.313 119.914 0.032 0.000 2.379 29 V HA -0.298 3.815 4.120 -0.012 0.000 0.245 29 V C 2.164 178.047 176.094 -0.352 0.000 1.044 29 V CA 1.682 63.958 62.300 -0.041 0.000 1.036 29 V CB -1.010 30.860 31.823 0.077 0.000 0.664 29 V HN 0.410 nan 8.190 nan 0.000 0.453 30 c N 0.400 118.639 118.600 -0.601 0.000 2.432 30 c HA -0.091 4.472 4.570 -0.012 0.000 0.277 30 c C 3.098 176.851 174.090 -0.562 0.000 1.249 30 c CA 0.915 56.588 56.329 -1.093 0.000 1.725 30 c CB -1.159 40.983 42.510 -0.612 0.000 2.028 30 c HN 0.579 nan 8.230 nan 0.000 0.477 31 A N 0.447 123.108 122.820 -0.265 0.000 1.883 31 A HA 0.051 4.364 4.320 -0.012 0.000 0.217 31 A C 2.484 179.909 177.584 -0.265 0.000 1.186 31 A CA 2.408 54.323 52.037 -0.203 0.000 0.624 31 A CB -1.240 17.511 19.000 -0.414 0.000 0.822 31 A HN 0.859 nan 8.150 nan 0.000 0.444 32 A N -0.167 122.491 122.820 -0.270 0.000 1.902 32 A HA -0.156 4.157 4.320 -0.012 0.000 0.217 32 A C 2.060 179.415 177.584 -0.382 0.000 1.181 32 A CA 2.433 54.357 52.037 -0.188 0.000 0.623 32 A CB -0.440 18.552 19.000 -0.014 0.000 0.818 32 A HN 0.491 nan 8.150 nan 0.000 0.443 33 K N -0.398 119.560 120.400 -0.737 0.000 1.991 33 K HA -0.140 4.173 4.320 -0.012 0.000 0.212 33 K C 1.314 177.376 176.600 -0.897 0.000 1.049 33 K CA 2.042 57.503 56.287 -1.377 0.000 0.932 33 K CB -0.719 30.730 32.500 -1.752 0.000 0.717 33 K HN 0.354 nan 8.250 nan 0.000 0.441 34 F N 1.183 120.901 119.950 -0.386 0.000 2.558 34 F HA 0.085 4.606 4.527 -0.010 0.000 0.298 34 F C 2.110 177.828 175.800 -0.137 0.000 1.119 34 F CA 0.634 58.505 58.000 -0.216 0.000 1.451 34 F CB -0.127 38.777 39.000 -0.159 0.000 1.091 34 F HN 0.120 nan 8.300 nan 0.000 0.563 35 E N -0.254 119.939 120.200 -0.013 0.000 2.042 35 E HA -0.044 4.299 4.350 -0.012 0.000 0.189 35 E C 2.089 178.688 176.600 -0.001 0.000 0.974 35 E CA 1.647 58.066 56.400 0.032 0.000 0.806 35 E CB -0.356 29.373 29.700 0.048 0.000 0.769 35 E HN 0.382 nan 8.360 nan 0.000 0.451 36 S N -0.535 115.128 115.700 -0.063 0.000 2.632 36 S HA 0.098 4.561 4.470 -0.012 0.000 0.237 36 S C 0.520 175.066 174.600 -0.089 0.000 1.037 36 S CA 0.257 58.433 58.200 -0.039 0.000 1.009 36 S CB 0.313 63.518 63.200 0.009 0.000 0.974 36 S HN 0.115 nan 8.310 nan 0.000 0.544 37 N N 0.991 119.539 118.700 -0.255 0.000 2.780 37 N HA -0.216 4.516 4.740 -0.012 0.000 0.248 37 N C -0.455 174.902 175.510 -0.254 0.000 1.102 37 N CA 0.815 53.631 53.050 -0.390 0.000 0.697 37 N CB -2.468 35.916 38.487 -0.171 0.000 1.028 37 N HN 0.496 nan 8.380 nan 0.000 0.554 38 F N -3.848 116.078 119.950 -0.040 0.000 2.953 38 F HA -0.272 4.248 4.527 -0.012 0.000 0.292 38 F C 0.792 176.657 175.800 0.107 0.000 0.747 38 F CA 0.801 58.815 58.000 0.022 0.000 1.222 38 F CB -2.138 36.899 39.000 0.062 0.000 1.457 38 F HN 0.472 nan 8.300 nan 0.000 0.383 39 N N 0.884 119.704 118.700 0.200 0.000 2.439 39 N HA 0.303 5.035 4.740 -0.012 0.000 0.249 39 N C 1.171 176.770 175.510 0.149 0.000 1.003 39 N CA 0.568 53.716 53.050 0.164 0.000 0.942 39 N CB 1.188 39.732 38.487 0.095 0.000 1.115 39 N HN 0.207 nan 8.380 nan 0.000 0.505 40 T N 0.887 115.553 114.554 0.187 0.000 2.881 40 T HA -0.158 4.185 4.350 -0.012 0.000 0.270 40 T C 0.984 175.755 174.700 0.119 0.000 1.068 40 T CA 1.252 63.448 62.100 0.160 0.000 1.131 40 T CB -0.131 68.852 68.868 0.193 0.000 0.871 40 T HN 0.589 nan 8.240 nan 0.000 0.479 41 Q N 0.977 120.837 119.800 0.100 0.000 2.365 41 Q HA 0.457 4.790 4.340 -0.012 0.000 0.203 41 Q C 0.690 176.729 176.000 0.064 0.000 0.929 41 Q CA -0.211 55.642 55.803 0.083 0.000 0.948 41 Q CB 0.077 28.854 28.738 0.065 0.000 1.043 41 Q HN 0.707 nan 8.270 nan 0.000 0.505 42 A N 1.689 124.545 122.820 0.059 0.000 2.440 42 A HA 0.330 4.643 4.320 -0.012 0.000 0.251 42 A C 0.348 177.924 177.584 -0.014 0.000 1.089 42 A CA 0.132 52.184 52.037 0.026 0.000 0.779 42 A CB 0.214 19.231 19.000 0.028 0.000 1.022 42 A HN 0.219 nan 8.150 nan 0.000 0.492 43 T N 0.400 114.912 114.554 -0.070 0.000 2.916 43 T HA 0.690 5.033 4.350 -0.012 0.000 0.305 43 T C -1.011 173.598 174.700 -0.150 0.000 1.119 43 T CA -1.069 60.909 62.100 -0.203 0.000 1.008 43 T CB 1.566 70.266 68.868 -0.279 0.000 1.129 43 T HN 0.567 nan 8.240 nan 0.000 0.480 44 N N 1.340 119.933 118.700 -0.178 0.000 2.369 44 N HA 0.328 5.061 4.740 -0.012 0.000 0.287 44 N C -1.095 174.355 175.510 -0.101 0.000 1.067 44 N CA -0.762 52.230 53.050 -0.097 0.000 0.888 44 N CB 2.796 41.258 38.487 -0.043 0.000 1.616 44 N HN 0.450 nan 8.380 nan 0.000 0.482 45 R N 1.473 121.934 120.500 -0.066 0.000 2.357 45 R HA 0.360 4.693 4.340 -0.012 0.000 0.296 45 R C -0.180 176.112 176.300 -0.013 0.000 1.052 45 R CA -0.378 55.697 56.100 -0.041 0.000 0.988 45 R CB 0.746 31.030 30.300 -0.027 0.000 1.025 45 R HN 0.556 nan 8.270 nan 0.000 0.469 46 N N 0.021 118.723 118.700 0.003 0.000 2.482 46 N HA 0.084 4.817 4.740 -0.012 0.000 0.279 46 N C 1.130 176.648 175.510 0.013 0.000 1.182 46 N CA -0.150 52.909 53.050 0.016 0.000 0.969 46 N CB 1.247 39.754 38.487 0.035 0.000 1.201 46 N HN 0.494 nan 8.380 nan 0.000 0.523 47 T N -2.604 111.960 114.554 0.015 0.000 2.881 47 T HA -0.179 4.164 4.350 -0.012 0.000 0.270 47 T C 0.887 175.593 174.700 0.010 0.000 1.068 47 T CA 1.132 63.239 62.100 0.011 0.000 1.131 47 T CB -0.273 68.602 68.868 0.012 0.000 0.871 47 T HN 0.605 nan 8.240 nan 0.000 0.479 48 D N 1.226 121.635 120.400 0.014 0.000 2.352 48 D HA 0.196 4.829 4.640 -0.012 0.000 0.232 48 D C 1.668 177.967 176.300 -0.001 0.000 1.055 48 D CA 0.607 54.611 54.000 0.007 0.000 0.891 48 D CB -0.833 39.974 40.800 0.012 0.000 0.897 48 D HN 0.616 nan 8.370 nan 0.000 0.529 49 G N 0.053 108.855 108.800 0.004 0.000 2.225 49 G HA2 -0.316 3.637 3.960 -0.012 0.000 0.254 49 G HA3 -0.316 3.637 3.960 -0.012 0.000 0.254 49 G C 0.528 175.436 174.900 0.014 0.000 0.988 49 G CA 0.544 45.647 45.100 0.004 0.000 0.625 49 G HN 0.845 nan 8.290 nan 0.000 0.527 50 S N -0.404 115.308 115.700 0.019 0.000 2.634 50 S HA 0.724 5.187 4.470 -0.012 0.000 0.261 50 S C 0.028 174.665 174.600 0.061 0.000 1.271 50 S CA 0.796 59.024 58.200 0.046 0.000 0.985 50 S CB 1.895 65.123 63.200 0.046 0.000 0.968 50 S HN 0.780 nan 8.310 nan 0.000 0.568 51 T N 1.140 115.763 114.554 0.114 0.000 2.912 51 T HA 0.477 4.819 4.350 -0.012 0.000 0.299 51 T C -1.709 173.000 174.700 0.015 0.000 1.052 51 T CA -0.714 61.384 62.100 -0.003 0.000 0.996 51 T CB 1.473 70.273 68.868 -0.112 0.000 1.070 51 T HN 0.617 nan 8.240 nan 0.000 0.465 52 D N 1.505 121.831 120.400 -0.123 0.000 2.198 52 D HA 0.447 5.080 4.640 -0.012 0.000 0.245 52 D C -0.934 175.244 176.300 -0.202 0.000 1.079 52 D CA -0.004 53.995 54.000 -0.001 0.000 0.854 52 D CB 0.992 41.816 40.800 0.039 0.000 1.148 52 D HN 0.391 nan 8.370 nan 0.000 0.456 53 Y N 0.336 120.695 120.300 0.099 0.000 2.409 53 Y HA 0.521 5.063 4.550 -0.013 0.000 0.343 53 Y C 1.138 177.089 175.900 0.085 0.000 0.973 53 Y CA -0.437 57.713 58.100 0.085 0.000 1.064 53 Y CB 2.103 40.611 38.460 0.081 0.000 1.207 53 Y HN 0.636 nan 8.280 nan 0.000 0.452 54 G N 1.760 110.684 108.800 0.207 0.000 2.741 54 G HA2 -0.312 3.640 3.960 -0.012 0.000 0.222 54 G HA3 -0.312 3.640 3.960 -0.012 0.000 0.222 54 G C 0.586 175.549 174.900 0.106 0.000 1.364 54 G CA -0.003 45.187 45.100 0.149 0.000 0.866 54 G HN 0.812 nan 8.290 nan 0.000 0.555 55 I N -0.242 120.376 120.570 0.079 0.000 2.248 55 I HA -0.067 4.096 4.170 -0.012 0.000 0.248 55 I C 2.190 178.320 176.117 0.021 0.000 1.107 55 I CA 2.079 63.404 61.300 0.041 0.000 1.373 55 I CB -0.111 37.877 38.000 -0.019 0.000 1.055 55 I HN 0.408 nan 8.210 nan 0.000 0.418 56 L N 0.134 121.393 121.223 0.061 0.000 2.728 56 L HA 0.198 4.531 4.340 -0.012 0.000 0.238 56 L C 0.148 177.216 176.870 0.330 0.000 1.143 56 L CA -0.142 54.764 54.840 0.110 0.000 0.937 56 L CB 0.045 42.160 42.059 0.093 0.000 1.225 56 L HN 0.172 nan 8.230 nan 0.000 0.507 57 Q N 1.083 121.018 119.800 0.226 0.000 2.439 57 Q HA -0.183 4.150 4.340 -0.012 0.000 0.325 57 Q C -0.173 175.976 176.000 0.248 0.000 1.372 57 Q CA 0.944 56.878 55.803 0.219 0.000 0.909 57 Q CB -1.697 27.155 28.738 0.190 0.000 1.167 57 Q HN 0.499 nan 8.270 nan 0.000 0.418 58 I N 1.056 121.779 120.570 0.256 0.000 2.496 58 I HA 0.047 4.210 4.170 -0.012 0.000 0.285 58 I C 1.347 177.658 176.117 0.324 0.000 1.080 58 I CA 0.031 61.456 61.300 0.209 0.000 1.404 58 I CB 0.491 38.587 38.000 0.159 0.000 1.403 58 I HN 0.160 nan 8.210 nan 0.000 0.539 59 N N 3.932 122.850 118.700 0.364 0.000 2.520 59 N HA -0.008 4.725 4.740 -0.012 0.000 0.273 59 N C 1.046 176.796 175.510 0.400 0.000 1.155 59 N CA -0.039 53.248 53.050 0.396 0.000 0.967 59 N CB 1.226 39.938 38.487 0.376 0.000 1.092 59 N HN 0.721 nan 8.380 nan 0.000 0.457 60 S N 3.487 119.371 115.700 0.306 0.000 2.481 60 S HA -0.105 4.358 4.470 -0.012 0.000 0.231 60 S C 1.759 176.369 174.600 0.015 0.000 0.996 60 S CA 0.375 58.680 58.200 0.175 0.000 0.942 60 S CB -0.032 63.297 63.200 0.215 0.000 0.768 60 S HN 0.718 nan 8.310 nan 0.000 0.520 61 R N -0.322 120.154 120.500 -0.040 0.000 2.115 61 R HA -0.032 4.301 4.340 -0.012 0.000 0.230 61 R C 1.134 177.031 176.300 -0.673 0.000 1.111 61 R CA 1.711 57.598 56.100 -0.355 0.000 0.976 61 R CB -0.110 29.944 30.300 -0.410 0.000 0.870 61 R HN 0.625 nan 8.270 nan 0.000 0.445 62 W N -2.689 118.441 121.300 -0.283 0.000 3.097 62 W HA 0.244 4.896 4.660 -0.013 0.000 0.245 62 W C 1.070 177.106 176.519 -0.804 0.000 1.120 62 W CA -0.718 56.222 57.345 -0.675 0.000 1.468 62 W CB -0.147 28.611 29.460 -1.169 0.000 0.851 62 W HN 0.001 nan 8.180 nan 0.000 0.692 63 W N 0.109 121.530 121.300 0.201 0.000 2.907 63 W HA 0.295 4.948 4.660 -0.012 0.000 0.271 63 W C 0.703 177.247 176.519 0.043 0.000 1.253 63 W CA 0.016 57.428 57.345 0.111 0.000 1.501 63 W CB -0.184 29.333 29.460 0.094 0.000 1.047 63 W HN -0.294 nan 8.180 nan 0.000 0.610 64 c N -0.687 118.013 118.600 0.167 0.000 3.173 64 c HA 0.660 5.223 4.570 -0.012 0.000 0.310 64 c C -0.702 173.369 174.090 -0.031 0.000 1.306 64 c CA -1.398 54.961 56.329 0.050 0.000 1.426 64 c CB 0.959 43.471 42.510 0.003 0.000 1.800 64 c HN 0.162 nan 8.230 nan 0.000 0.470 65 N N 0.845 119.507 118.700 -0.063 0.000 2.419 65 N HA 0.493 5.226 4.740 -0.012 0.000 0.277 65 N C 0.174 175.618 175.510 -0.111 0.000 1.006 65 N CA -0.056 52.951 53.050 -0.073 0.000 0.923 65 N CB 1.096 39.551 38.487 -0.054 0.000 1.140 65 N HN 0.856 nan 8.380 nan 0.000 0.488 66 D N 2.203 122.549 120.400 -0.089 0.000 2.469 66 D HA 0.183 4.816 4.640 -0.012 0.000 0.215 66 D C 1.045 177.334 176.300 -0.019 0.000 1.154 66 D CA 0.144 54.097 54.000 -0.078 0.000 0.832 66 D CB -0.394 40.388 40.800 -0.030 0.000 1.008 66 D HN 0.713 nan 8.370 nan 0.000 0.506 67 G N 2.122 110.907 108.800 -0.026 0.000 2.175 67 G HA2 -0.387 3.566 3.960 -0.012 0.000 0.265 67 G HA3 -0.387 3.566 3.960 -0.012 0.000 0.265 67 G C 0.811 175.708 174.900 -0.006 0.000 0.979 67 G CA 0.637 45.727 45.100 -0.016 0.000 0.663 67 G HN 0.681 nan 8.290 nan 0.000 0.533 68 R N -1.334 119.168 120.500 0.004 0.000 2.563 68 R HA 0.391 4.724 4.340 -0.012 0.000 0.443 68 R C -0.435 175.867 176.300 0.003 0.000 0.956 68 R CA 0.201 56.306 56.100 0.009 0.000 1.141 68 R CB -0.017 30.300 30.300 0.029 0.000 1.553 68 R HN 0.150 nan 8.270 nan 0.000 0.577 69 T N 2.677 117.221 114.554 -0.017 0.000 3.060 69 T HA 0.348 4.691 4.350 -0.012 0.000 0.367 69 T C -2.664 171.992 174.700 -0.073 0.000 1.229 69 T CA -1.488 60.589 62.100 -0.038 0.000 1.104 69 T CB 1.697 70.543 68.868 -0.036 0.000 1.083 69 T HN 0.007 nan 8.240 nan 0.000 0.524 70 P HA 0.263 nan 4.420 nan 0.000 0.261 70 P C 1.161 178.389 177.300 -0.119 0.000 1.183 70 P CA 1.011 64.063 63.100 -0.079 0.000 0.761 70 P CB 0.337 32.001 31.700 -0.060 0.000 0.785 71 G N 2.000 110.723 108.800 -0.130 0.000 2.176 71 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.253 71 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.253 71 G C 0.572 175.318 174.900 -0.257 0.000 0.979 71 G CA 0.181 45.174 45.100 -0.178 0.000 0.641 71 G HN 0.789 nan 8.290 nan 0.000 0.530 72 S N -0.160 115.400 115.700 -0.234 0.000 2.558 72 S HA 0.276 4.739 4.470 -0.012 0.000 0.291 72 S C 1.664 176.110 174.600 -0.258 0.000 1.306 72 S CA 0.796 58.831 58.200 -0.275 0.000 1.056 72 S CB 0.535 63.634 63.200 -0.168 0.000 0.836 72 S HN 0.445 nan 8.310 nan 0.000 0.504 73 R N 2.193 122.507 120.500 -0.309 0.000 2.265 73 R HA 0.083 4.416 4.340 -0.012 0.000 0.194 73 R C 0.390 176.614 176.300 -0.126 0.000 0.931 73 R CA 0.272 56.246 56.100 -0.210 0.000 1.032 73 R CB -0.337 29.840 30.300 -0.206 0.000 0.980 73 R HN 0.849 nan 8.270 nan 0.000 0.497 74 N N 1.510 120.143 118.700 -0.110 0.000 2.705 74 N HA -0.184 4.549 4.740 -0.012 0.000 0.255 74 N C 0.396 175.906 175.510 0.001 0.000 1.008 74 N CA 0.204 53.232 53.050 -0.037 0.000 0.742 74 N CB -1.160 37.308 38.487 -0.031 0.000 0.906 74 N HN 0.263 nan 8.380 nan 0.000 0.541 75 L N -1.524 119.690 121.223 -0.016 0.000 2.265 75 L HA -0.164 4.169 4.340 -0.012 0.000 0.215 75 L C 1.945 178.927 176.870 0.187 0.000 1.117 75 L CA 1.188 56.056 54.840 0.047 0.000 0.782 75 L CB -0.198 41.796 42.059 -0.107 0.000 0.914 75 L HN 0.478 nan 8.230 nan 0.000 0.441 76 c N -0.436 118.307 118.600 0.238 0.000 2.791 76 c HA 0.147 4.710 4.570 -0.012 0.000 0.270 76 c C 0.985 175.139 174.090 0.106 0.000 1.257 76 c CA -0.523 55.927 56.329 0.201 0.000 1.699 76 c CB -1.695 40.950 42.510 0.226 0.000 1.904 76 c HN 0.627 nan 8.230 nan 0.000 0.603 77 N N 1.276 120.022 118.700 0.077 0.000 2.714 77 N HA -0.179 4.554 4.740 -0.012 0.000 0.253 77 N C -0.646 174.880 175.510 0.027 0.000 1.024 77 N CA 0.757 53.831 53.050 0.040 0.000 0.726 77 N CB -1.148 37.360 38.487 0.035 0.000 0.908 77 N HN 0.769 nan 8.380 nan 0.000 0.542 78 I N -4.742 115.841 120.570 0.023 0.000 2.913 78 I HA 0.663 4.826 4.170 -0.012 0.000 0.302 78 I C -2.804 173.299 176.117 -0.024 0.000 1.246 78 I CA -2.512 58.790 61.300 0.004 0.000 1.010 78 I CB 2.596 40.602 38.000 0.011 0.000 1.259 78 I HN -0.293 nan 8.210 nan 0.000 0.434 79 P HA 0.177 nan 4.420 nan 0.000 0.280 79 P C 0.489 177.707 177.300 -0.137 0.000 1.244 79 P CA -0.219 62.834 63.100 -0.079 0.000 0.784 79 P CB 1.523 33.189 31.700 -0.057 0.000 0.913 80 c N 1.837 120.277 118.600 -0.268 0.000 2.403 80 c HA -0.140 4.423 4.570 -0.012 0.000 0.282 80 c C 2.930 176.796 174.090 -0.374 0.000 1.297 80 c CA 1.865 57.883 56.329 -0.518 0.000 1.785 80 c CB -1.959 39.787 42.510 -1.274 0.000 1.963 80 c HN 0.708 nan 8.230 nan 0.000 0.507 81 S N 1.786 117.364 115.700 -0.204 0.000 2.419 81 S HA -0.093 4.370 4.470 -0.012 0.000 0.233 81 S C 1.920 176.516 174.600 -0.007 0.000 1.016 81 S CA 1.258 59.431 58.200 -0.046 0.000 0.974 81 S CB -0.493 62.700 63.200 -0.012 0.000 0.786 81 S HN 0.662 nan 8.310 nan 0.000 0.492 82 A N 1.819 124.623 122.820 -0.028 0.000 2.070 82 A HA 0.203 4.515 4.320 -0.012 0.000 0.220 82 A C 2.118 179.712 177.584 0.017 0.000 1.159 82 A CA 1.017 53.053 52.037 -0.002 0.000 0.656 82 A CB -0.747 18.249 19.000 -0.008 0.000 0.800 82 A HN 0.587 nan 8.150 nan 0.000 0.453 83 L N -0.849 120.386 121.223 0.021 0.000 2.552 83 L HA 0.056 4.389 4.340 -0.012 0.000 0.227 83 L C 1.269 178.200 176.870 0.101 0.000 1.146 83 L CA 0.290 55.167 54.840 0.062 0.000 0.858 83 L CB -0.228 41.887 42.059 0.094 0.000 0.969 83 L HN 0.360 nan 8.230 nan 0.000 0.451 84 L N -1.585 119.699 121.223 0.103 0.000 2.728 84 L HA 0.161 4.494 4.340 -0.012 0.000 0.238 84 L C 1.212 178.135 176.870 0.089 0.000 1.143 84 L CA -0.177 54.733 54.840 0.116 0.000 0.937 84 L CB 0.327 42.469 42.059 0.139 0.000 1.225 84 L HN 0.055 nan 8.230 nan 0.000 0.507 85 S N -0.106 115.637 115.700 0.071 0.000 2.584 85 S HA 0.033 4.496 4.470 -0.012 0.000 0.270 85 S C 1.540 176.191 174.600 0.085 0.000 1.346 85 S CA 0.123 58.360 58.200 0.062 0.000 1.018 85 S CB 1.154 64.382 63.200 0.046 0.000 0.899 85 S HN 0.389 nan 8.310 nan 0.000 0.542 86 S N 1.762 117.505 115.700 0.071 0.000 2.402 86 S HA -0.054 4.409 4.470 -0.012 0.000 0.229 86 S C 0.575 175.262 174.600 0.145 0.000 1.021 86 S CA 0.450 58.701 58.200 0.085 0.000 0.974 86 S CB -0.373 62.828 63.200 0.002 0.000 0.800 86 S HN 0.809 nan 8.310 nan 0.000 0.484 87 D N 2.256 122.712 120.400 0.094 0.000 2.338 87 D HA 0.119 4.752 4.640 -0.012 0.000 0.255 87 D C 0.996 177.317 176.300 0.034 0.000 1.237 87 D CA -0.441 53.610 54.000 0.085 0.000 0.883 87 D CB 0.626 41.463 40.800 0.062 0.000 1.087 87 D HN 0.505 nan 8.370 nan 0.000 0.485 88 I N 1.132 121.680 120.570 -0.036 0.000 3.646 88 I HA -0.027 4.136 4.170 -0.012 0.000 0.301 88 I C 1.228 177.178 176.117 -0.279 0.000 1.276 88 I CA -0.186 61.006 61.300 -0.180 0.000 1.254 88 I CB -0.175 37.624 38.000 -0.335 0.000 1.020 88 I HN 0.068 nan 8.210 nan 0.000 0.473 89 T N 1.780 116.218 114.554 -0.192 0.000 2.665 89 T HA -0.209 4.133 4.350 -0.012 0.000 0.268 89 T C 2.134 176.790 174.700 -0.073 0.000 1.035 89 T CA 2.080 64.122 62.100 -0.096 0.000 1.151 89 T CB -0.233 68.694 68.868 0.097 0.000 0.862 89 T HN 0.667 nan 8.240 nan 0.000 0.438 90 A N 0.998 123.791 122.820 -0.045 0.000 1.898 90 A HA -0.067 4.246 4.320 -0.012 0.000 0.216 90 A C 2.643 180.198 177.584 -0.048 0.000 1.181 90 A CA 1.902 53.922 52.037 -0.029 0.000 0.620 90 A CB -0.908 18.089 19.000 -0.006 0.000 0.819 90 A HN 0.424 nan 8.150 nan 0.000 0.442 91 S N -0.546 115.115 115.700 -0.065 0.000 2.370 91 S HA -0.133 4.330 4.470 -0.012 0.000 0.226 91 S C 1.898 176.424 174.600 -0.124 0.000 1.033 91 S CA 1.493 59.654 58.200 -0.064 0.000 1.011 91 S CB -0.379 62.781 63.200 -0.066 0.000 0.852 91 S HN 0.347 nan 8.310 nan 0.000 0.457 92 V N 2.405 122.194 119.914 -0.208 0.000 2.358 92 V HA -0.175 3.938 4.120 -0.012 0.000 0.246 92 V C 1.808 177.748 176.094 -0.257 0.000 1.047 92 V CA 1.668 63.791 62.300 -0.296 0.000 1.035 92 V CB -0.882 30.722 31.823 -0.365 0.000 0.658 92 V HN 0.517 nan 8.190 nan 0.000 0.452 93 N N -0.888 117.715 118.700 -0.162 0.000 2.166 93 N HA -0.211 4.522 4.740 -0.012 0.000 0.186 93 N C 1.884 177.334 175.510 -0.100 0.000 1.019 93 N CA 1.464 54.438 53.050 -0.126 0.000 0.856 93 N CB -0.272 38.181 38.487 -0.057 0.000 0.993 93 N HN 0.493 nan 8.380 nan 0.000 0.426 94 c N 0.832 119.388 118.600 -0.072 0.000 2.457 94 c HA 0.157 4.720 4.570 -0.012 0.000 0.278 94 c C 2.876 176.881 174.090 -0.142 0.000 1.309 94 c CA 0.709 57.007 56.329 -0.052 0.000 1.735 94 c CB -1.095 41.415 42.510 0.001 0.000 1.992 94 c HN 0.468 nan 8.230 nan 0.000 0.493 95 A N 0.227 122.988 122.820 -0.099 0.000 1.972 95 A HA -0.171 4.142 4.320 -0.012 0.000 0.219 95 A C 2.194 179.772 177.584 -0.010 0.000 1.169 95 A CA 1.672 53.736 52.037 0.045 0.000 0.635 95 A CB -0.547 18.502 19.000 0.083 0.000 0.810 95 A HN 0.756 nan 8.150 nan 0.000 0.446 96 K N -0.182 120.087 120.400 -0.218 0.000 2.147 96 K HA -0.112 4.201 4.320 -0.012 0.000 0.205 96 K C 1.970 178.575 176.600 0.009 0.000 1.049 96 K CA 1.457 57.575 56.287 -0.281 0.000 0.936 96 K CB -0.109 32.041 32.500 -0.582 0.000 0.722 96 K HN 0.451 nan 8.250 nan 0.000 0.446 97 K N 0.377 120.753 120.400 -0.040 0.000 2.062 97 K HA -0.017 4.296 4.320 -0.012 0.000 0.205 97 K C 2.183 178.726 176.600 -0.094 0.000 1.051 97 K CA 1.181 57.484 56.287 0.028 0.000 0.941 97 K CB -0.059 32.510 32.500 0.114 0.000 0.719 97 K HN 0.102 nan 8.250 nan 0.000 0.440 98 M N 0.584 119.892 119.600 -0.487 0.000 2.065 98 M HA -0.167 4.306 4.480 -0.012 0.000 0.259 98 M C 2.342 178.478 176.300 -0.272 0.000 1.069 98 M CA 1.345 56.163 55.300 -0.802 0.000 1.110 98 M CB -0.418 31.450 32.600 -1.219 0.000 1.328 98 M HN -0.021 nan 8.290 nan 0.000 0.405 99 V N -0.405 119.503 119.914 -0.009 0.000 2.720 99 V HA -0.195 3.918 4.120 -0.012 0.000 0.256 99 V C 1.766 177.949 176.094 0.150 0.000 1.082 99 V CA 1.904 64.293 62.300 0.147 0.000 1.101 99 V CB -0.218 31.860 31.823 0.424 0.000 0.693 99 V HN 0.417 nan 8.190 nan 0.000 0.479 100 S N -0.807 114.986 115.700 0.155 0.000 2.575 100 S HA -0.005 4.458 4.470 -0.012 0.000 0.215 100 S C 1.263 175.923 174.600 0.100 0.000 0.966 100 S CA 0.520 58.808 58.200 0.148 0.000 0.911 100 S CB -0.100 63.209 63.200 0.181 0.000 0.780 100 S HN 0.694 nan 8.310 nan 0.000 0.514 101 D N 1.058 121.505 120.400 0.078 0.000 2.392 101 D HA 0.101 4.734 4.640 -0.012 0.000 0.228 101 D C 1.504 177.825 176.300 0.035 0.000 1.003 101 D CA 1.049 55.098 54.000 0.082 0.000 0.917 101 D CB -0.175 40.694 40.800 0.115 0.000 0.890 101 D HN 0.462 nan 8.370 nan 0.000 0.532 102 G N -0.033 108.790 108.800 0.037 0.000 2.284 102 G HA2 -0.306 3.646 3.960 -0.012 0.000 0.216 102 G HA3 -0.306 3.646 3.960 -0.012 0.000 0.216 102 G C 1.147 176.062 174.900 0.025 0.000 1.009 102 G CA 0.141 45.257 45.100 0.027 0.000 0.625 102 G HN 0.303 nan 8.290 nan 0.000 0.501 103 N N 1.225 119.931 118.700 0.009 0.000 2.280 103 N HA 0.450 5.183 4.740 -0.012 0.000 0.192 103 N C 1.547 177.076 175.510 0.032 0.000 1.109 103 N CA 2.070 55.128 53.050 0.013 0.000 0.855 103 N CB 0.358 38.830 38.487 -0.024 0.000 0.974 103 N HN 1.461 nan 8.380 nan 0.000 0.482 104 G N 1.038 109.861 108.800 0.040 0.000 2.564 104 G HA2 -0.361 3.591 3.960 -0.012 0.000 0.273 104 G HA3 -0.361 3.591 3.960 -0.012 0.000 0.273 104 G C 0.758 175.543 174.900 -0.192 0.000 1.242 104 G CA 0.284 45.407 45.100 0.040 0.000 0.951 104 G HN 0.228 nan 8.290 nan 0.000 0.564 105 M N 1.466 120.698 119.600 -0.613 0.000 2.659 105 M HA 0.019 4.492 4.480 -0.012 0.000 0.243 105 M C 2.015 178.236 176.300 -0.132 0.000 1.111 105 M CA 0.529 55.341 55.300 -0.813 0.000 1.070 105 M CB -0.376 30.808 32.600 -2.359 0.000 1.525 105 M HN 0.481 nan 8.290 nan 0.000 0.517 106 N N 0.971 119.727 118.700 0.094 0.000 2.443 106 N HA -0.073 4.660 4.740 -0.012 0.000 0.184 106 N C 1.615 177.199 175.510 0.122 0.000 1.037 106 N CA 1.035 54.253 53.050 0.279 0.000 0.896 106 N CB -0.046 38.572 38.487 0.219 0.000 0.959 106 N HN 0.350 nan 8.380 nan 0.000 0.442 107 A N 0.281 123.077 122.820 -0.040 0.000 2.019 107 A HA -0.114 4.199 4.320 -0.012 0.000 0.219 107 A C 0.667 178.088 177.584 -0.271 0.000 1.164 107 A CA 0.602 52.487 52.037 -0.255 0.000 0.644 107 A CB -0.216 18.438 19.000 -0.577 0.000 0.805 107 A HN 0.288 nan 8.150 nan 0.000 0.449 108 W N -0.277 121.016 121.300 -0.012 0.000 2.291 108 W HA 0.360 5.013 4.660 -0.012 0.000 0.312 108 W C 1.078 177.660 176.519 0.105 0.000 1.061 108 W CA -0.807 56.558 57.345 0.032 0.000 1.296 108 W CB 1.202 30.660 29.460 -0.004 0.000 1.223 108 W HN 0.029 nan 8.180 nan 0.000 0.421 109 V N 4.888 124.939 119.914 0.227 0.000 2.332 109 V HA -0.313 3.800 4.120 -0.012 0.000 0.248 109 V C 2.003 178.177 176.094 0.134 0.000 1.055 109 V CA 3.037 65.427 62.300 0.149 0.000 1.038 109 V CB -0.328 31.549 31.823 0.090 0.000 0.651 109 V HN 0.614 nan 8.190 nan 0.000 0.450 110 A N -1.523 121.397 122.820 0.166 0.000 1.968 110 A HA -0.216 4.097 4.320 -0.012 0.000 0.217 110 A C 1.896 179.536 177.584 0.093 0.000 1.169 110 A CA 1.568 53.664 52.037 0.099 0.000 0.638 110 A CB -0.919 18.164 19.000 0.138 0.000 0.812 110 A HN 0.860 nan 8.150 nan 0.000 0.446 111 W N 0.654 121.978 121.300 0.040 0.000 2.379 111 W HA -0.127 4.526 4.660 -0.013 0.000 0.307 111 W C 2.365 178.880 176.519 -0.007 0.000 1.200 111 W CA 1.859 59.193 57.345 -0.018 0.000 1.297 111 W CB -0.202 29.209 29.460 -0.082 0.000 1.140 111 W HN 0.257 nan 8.180 nan 0.000 0.507 112 R N 0.183 120.686 120.500 0.006 0.000 2.081 112 R HA -0.178 4.155 4.340 -0.012 0.000 0.235 112 R C 1.710 177.850 176.300 -0.266 0.000 1.131 112 R CA 1.839 57.823 56.100 -0.192 0.000 0.960 112 R CB -0.590 29.754 30.300 0.073 0.000 0.856 112 R HN 0.193 nan 8.270 nan 0.000 0.436 113 N N 0.018 118.618 118.700 -0.167 0.000 2.415 113 N HA -0.035 4.698 4.740 -0.012 0.000 0.176 113 N C 1.035 176.404 175.510 -0.235 0.000 1.042 113 N CA 0.882 53.829 53.050 -0.171 0.000 0.902 113 N CB 0.256 38.675 38.487 -0.113 0.000 0.986 113 N HN 0.315 nan 8.380 nan 0.000 0.447 114 R N -1.570 118.757 120.500 -0.288 0.000 2.453 114 R HA 0.328 4.661 4.340 -0.012 0.000 0.233 114 R C 1.120 177.277 176.300 -0.238 0.000 0.895 114 R CA 0.053 55.941 56.100 -0.353 0.000 1.028 114 R CB 0.406 30.296 30.300 -0.682 0.000 1.255 114 R HN 0.103 nan 8.270 nan 0.000 0.571 115 c N 0.813 119.216 118.600 -0.328 0.000 2.464 115 c HA 0.191 4.754 4.570 -0.012 0.000 0.348 115 c C 1.074 174.863 174.090 -0.503 0.000 1.367 115 c CA -0.465 55.683 56.329 -0.301 0.000 2.012 115 c CB 0.044 42.376 42.510 -0.297 0.000 2.434 115 c HN 0.276 nan 8.230 nan 0.000 0.536 116 K N 1.289 121.069 120.400 -1.033 0.000 2.504 116 K HA 0.258 4.571 4.320 -0.012 0.000 0.278 116 K C 1.142 177.530 176.600 -0.354 0.000 1.025 116 K CA 1.244 56.980 56.287 -0.918 0.000 1.093 116 K CB -0.191 31.657 32.500 -1.087 0.000 0.873 116 K HN 0.651 nan 8.250 nan 0.000 0.483 117 G N 2.606 111.305 108.800 -0.167 0.000 2.155 117 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.257 117 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.257 117 G C 0.136 175.013 174.900 -0.038 0.000 0.983 117 G CA 0.842 45.901 45.100 -0.069 0.000 0.676 117 G HN 0.832 nan 8.290 nan 0.000 0.528 118 T N -2.782 111.760 114.554 -0.021 0.000 2.948 118 T HA 0.551 4.894 4.350 -0.012 0.000 0.285 118 T C -0.129 174.615 174.700 0.073 0.000 1.019 118 T CA 0.076 62.191 62.100 0.026 0.000 1.013 118 T CB 2.093 70.995 68.868 0.055 0.000 1.117 118 T HN 0.074 nan 8.240 nan 0.000 0.533 119 D N 1.370 121.810 120.400 0.067 0.000 2.441 119 D HA 0.104 4.737 4.640 -0.012 0.000 0.243 119 D C 1.596 177.973 176.300 0.128 0.000 1.257 119 D CA -0.353 53.688 54.000 0.070 0.000 1.027 119 D CB -0.242 40.571 40.800 0.023 0.000 1.084 119 D HN 0.519 nan 8.370 nan 0.000 0.514 120 V N 1.337 121.375 119.914 0.206 0.000 2.913 120 V HA -0.212 3.900 4.120 -0.012 0.000 0.260 120 V C 1.831 178.109 176.094 0.306 0.000 1.098 120 V CA 1.059 63.580 62.300 0.368 0.000 1.121 120 V CB -0.815 31.216 31.823 0.348 0.000 0.714 120 V HN 0.268 nan 8.190 nan 0.000 0.487 121 Q N 1.696 121.595 119.800 0.166 0.000 2.181 121 Q HA -0.006 4.327 4.340 -0.012 0.000 0.205 121 Q C 2.400 178.443 176.000 0.071 0.000 0.980 121 Q CA 2.050 57.925 55.803 0.119 0.000 0.862 121 Q CB -0.774 28.008 28.738 0.072 0.000 0.905 121 Q HN 0.756 nan 8.270 nan 0.000 0.429 122 A N -0.430 122.379 122.820 -0.019 0.000 2.024 122 A HA -0.183 4.129 4.320 -0.012 0.000 0.220 122 A C 1.456 178.914 177.584 -0.209 0.000 1.164 122 A CA 1.095 53.035 52.037 -0.163 0.000 0.643 122 A CB -0.942 17.879 19.000 -0.298 0.000 0.806 122 A HN 0.587 nan 8.150 nan 0.000 0.451 123 W N 0.072 121.411 121.300 0.065 0.000 2.465 123 W HA 0.003 4.655 4.660 -0.014 0.000 0.268 123 W C 1.786 178.335 176.519 0.051 0.000 1.242 123 W CA 1.011 58.397 57.345 0.069 0.000 1.248 123 W CB -0.122 29.391 29.460 0.087 0.000 1.118 123 W HN 0.521 nan 8.180 nan 0.000 0.587 124 I N -1.967 118.733 120.570 0.217 0.000 4.082 124 I HA 0.362 4.525 4.170 -0.012 0.000 0.337 124 I C 0.975 177.136 176.117 0.073 0.000 1.352 124 I CA -0.645 60.738 61.300 0.139 0.000 1.097 124 I CB -0.253 37.825 38.000 0.130 0.000 1.048 124 I HN -0.396 nan 8.210 nan 0.000 0.393 125 R N 2.597 123.123 120.500 0.044 0.000 2.504 125 R HA 0.264 4.596 4.340 -0.012 0.000 0.291 125 R C 1.305 177.610 176.300 0.008 0.000 0.974 125 R CA 1.551 57.657 56.100 0.010 0.000 1.077 125 R CB -0.097 30.185 30.300 -0.030 0.000 0.926 125 R HN 0.615 nan 8.270 nan 0.000 0.407 126 G N 2.398 111.204 108.800 0.009 0.000 2.179 126 G HA2 -0.313 3.640 3.960 -0.012 0.000 0.260 126 G HA3 -0.313 3.640 3.960 -0.012 0.000 0.260 126 G C 0.094 175.001 174.900 0.013 0.000 0.977 126 G CA 0.200 45.304 45.100 0.007 0.000 0.641 126 G HN 0.715 nan 8.290 nan 0.000 0.533 127 c N 0.359 118.971 118.600 0.021 0.000 2.466 127 c HA 0.661 5.224 4.570 -0.012 0.000 0.379 127 c C 1.148 175.249 174.090 0.017 0.000 1.251 127 c CA -0.706 55.635 56.329 0.020 0.000 2.263 127 c CB 1.045 43.572 42.510 0.027 0.000 2.511 127 c HN 0.568 nan 8.230 nan 0.000 0.573 128 R N 2.176 122.684 120.500 0.013 0.000 2.296 128 R HA 0.438 4.771 4.340 -0.012 0.000 0.327 128 R C -0.646 175.662 176.300 0.013 0.000 1.137 128 R CA -0.342 55.765 56.100 0.012 0.000 1.020 128 R CB -0.213 30.092 30.300 0.008 0.000 1.110 128 R HN 0.550 nan 8.270 nan 0.000 0.499 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502