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 2bpu_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 0.000 176.682 176.600 0.136 0.000 0.988 1 K CA 0.000 56.318 56.287 0.052 0.000 0.838 1 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 2 V N 5.367 125.337 119.914 0.093 0.000 2.333 2 V HA 0.401 4.517 4.120 -0.005 0.000 0.274 2 V C -0.246 175.946 176.094 0.163 0.000 1.028 2 V CA -0.466 61.939 62.300 0.176 0.000 0.851 2 V CB 0.260 32.162 31.823 0.131 0.000 1.000 2 V HN 0.564 nan 8.190 nan 0.000 0.456 3 F N 2.573 122.559 119.950 0.062 0.000 2.410 3 F HA 0.540 5.070 4.527 0.005 0.000 0.334 3 F C 1.382 177.162 175.800 -0.033 0.000 1.134 3 F CA 0.297 58.280 58.000 -0.028 0.000 1.227 3 F CB 0.916 39.836 39.000 -0.133 0.000 1.194 3 F HN 0.562 nan 8.300 nan 0.000 0.571 4 G N 1.904 110.765 108.800 0.102 0.000 2.572 4 G HA2 0.156 4.113 3.960 -0.005 0.000 0.261 4 G HA3 0.156 4.113 3.960 -0.005 0.000 0.261 4 G C 0.736 175.551 174.900 -0.141 0.000 1.197 4 G CA -0.546 44.582 45.100 0.047 0.000 0.870 4 G HN 0.809 nan 8.290 nan 0.000 0.548 5 R N -0.056 120.364 120.500 -0.133 0.000 2.097 5 R HA -0.150 4.186 4.340 -0.005 0.000 0.236 5 R C 2.410 178.622 176.300 -0.148 0.000 1.135 5 R CA 2.316 58.266 56.100 -0.250 0.000 0.934 5 R CB -0.713 29.677 30.300 0.150 0.000 0.846 5 R HN 0.539 nan 8.270 nan 0.000 0.431 6 c N 0.527 119.113 118.600 -0.024 0.000 2.435 6 c HA -0.008 4.558 4.570 -0.005 0.000 0.279 6 c C 2.513 176.606 174.090 0.006 0.000 1.321 6 c CA 0.581 56.912 56.329 0.002 0.000 1.752 6 c CB -0.776 41.747 42.510 0.022 0.000 1.959 6 c HN 0.655 nan 8.230 nan 0.000 0.500 7 E N 0.663 120.877 120.200 0.023 0.000 2.051 7 E HA -0.245 4.101 4.350 -0.005 0.000 0.192 7 E C 2.042 178.763 176.600 0.201 0.000 0.991 7 E CA 1.160 57.620 56.400 0.100 0.000 0.799 7 E CB -0.165 29.589 29.700 0.090 0.000 0.748 7 E HN 0.501 nan 8.360 nan 0.000 0.449 8 L N 0.785 122.066 121.223 0.097 0.000 2.056 8 L HA -0.042 4.294 4.340 -0.005 0.000 0.207 8 L C 2.266 179.036 176.870 -0.165 0.000 1.078 8 L CA 2.048 56.776 54.840 -0.186 0.000 0.749 8 L CB -0.730 40.986 42.059 -0.573 0.000 0.901 8 L HN 0.172 nan 8.230 nan 0.000 0.433 9 A N -0.345 122.410 122.820 -0.108 0.000 1.883 9 A HA -0.188 4.129 4.320 -0.005 0.000 0.217 9 A C 2.459 180.035 177.584 -0.013 0.000 1.186 9 A CA 2.095 54.108 52.037 -0.040 0.000 0.624 9 A CB -1.240 17.766 19.000 0.010 0.000 0.822 9 A HN 0.569 nan 8.150 nan 0.000 0.444 10 A N -0.376 122.450 122.820 0.010 0.000 1.902 10 A HA 0.182 4.499 4.320 -0.005 0.000 0.217 10 A C 2.500 180.102 177.584 0.030 0.000 1.181 10 A CA 2.086 54.136 52.037 0.022 0.000 0.623 10 A CB -0.969 18.050 19.000 0.032 0.000 0.818 10 A HN 1.079 nan 8.150 nan 0.000 0.443 11 A N -0.673 122.191 122.820 0.074 0.000 1.898 11 A HA -0.073 4.244 4.320 -0.005 0.000 0.216 11 A C 2.252 179.910 177.584 0.124 0.000 1.181 11 A CA 1.710 53.831 52.037 0.141 0.000 0.620 11 A CB -0.506 18.643 19.000 0.248 0.000 0.819 11 A HN 0.522 nan 8.150 nan 0.000 0.442 12 M N -0.791 118.791 119.600 -0.030 0.000 2.117 12 M HA -0.150 4.327 4.480 -0.005 0.000 0.262 12 M C 2.300 178.554 176.300 -0.077 0.000 1.065 12 M CA 1.979 57.215 55.300 -0.107 0.000 1.114 12 M CB -0.286 32.204 32.600 -0.183 0.000 1.361 12 M HN 0.480 nan 8.290 nan 0.000 0.408 13 K N 0.621 120.994 120.400 -0.045 0.000 2.032 13 K HA -0.231 4.086 4.320 -0.005 0.000 0.209 13 K C 2.101 178.668 176.600 -0.055 0.000 1.048 13 K CA 1.649 57.915 56.287 -0.036 0.000 0.927 13 K CB -0.164 32.329 32.500 -0.011 0.000 0.712 13 K HN 0.172 nan 8.250 nan 0.000 0.441 14 R N -0.159 120.295 120.500 -0.077 0.000 2.105 14 R HA -0.155 4.182 4.340 -0.005 0.000 0.239 14 R C 1.104 177.242 176.300 -0.269 0.000 1.135 14 R CA 1.899 57.894 56.100 -0.175 0.000 0.967 14 R CB -0.201 29.957 30.300 -0.238 0.000 0.861 14 R HN 0.402 nan 8.270 nan 0.000 0.442 15 H N -1.431 117.578 119.070 -0.103 0.000 2.536 15 H HA 0.235 4.786 4.556 -0.009 0.000 0.276 15 H C 0.771 175.998 175.328 -0.168 0.000 1.019 15 H CA 0.600 56.567 56.048 -0.135 0.000 1.159 15 H CB 0.790 30.450 29.762 -0.170 0.000 1.373 15 H HN 0.550 nan 8.280 nan 0.000 0.584 16 G N 0.678 109.441 108.800 -0.062 0.000 2.147 16 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.244 16 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.244 16 G C 0.909 175.752 174.900 -0.094 0.000 1.005 16 G CA 0.498 45.568 45.100 -0.049 0.000 0.713 16 G HN 0.396 nan 8.290 nan 0.000 0.515 17 L N 1.468 122.559 121.223 -0.221 0.000 2.341 17 L HA 0.248 4.585 4.340 -0.005 0.000 0.214 17 L C 1.391 178.133 176.870 -0.213 0.000 1.115 17 L CA 1.063 55.627 54.840 -0.459 0.000 0.820 17 L CB -0.154 41.410 42.059 -0.825 0.000 0.944 17 L HN 0.461 nan 8.230 nan 0.000 0.452 18 D N -0.218 120.159 120.400 -0.040 0.000 2.412 18 D HA -0.121 4.516 4.640 -0.005 0.000 0.257 18 D C 0.355 176.758 176.300 0.171 0.000 1.217 18 D CA 0.310 54.375 54.000 0.108 0.000 0.897 18 D CB -0.153 40.693 40.800 0.075 0.000 1.132 18 D HN 0.392 nan 8.370 nan 0.000 0.493 19 N N 0.830 119.692 118.700 0.271 0.000 2.800 19 N HA -0.272 4.465 4.740 -0.005 0.000 0.250 19 N C -0.856 174.799 175.510 0.242 0.000 1.078 19 N CA 0.025 53.210 53.050 0.225 0.000 0.804 19 N CB -1.094 37.462 38.487 0.115 0.000 1.135 19 N HN 0.612 nan 8.380 nan 0.000 0.565 20 Y N 1.998 122.430 120.300 0.220 0.000 2.544 20 Y HA 0.040 4.588 4.550 -0.003 0.000 0.330 20 Y C 1.148 177.237 175.900 0.316 0.000 1.136 20 Y CA 0.669 58.875 58.100 0.177 0.000 1.417 20 Y CB 0.398 38.878 38.460 0.034 0.000 1.229 20 Y HN 0.065 nan 8.280 nan 0.000 0.532 21 R N 3.897 124.248 120.500 -0.248 0.000 3.741 21 R HA -0.231 4.106 4.340 -0.005 0.000 0.292 21 R C 0.981 177.300 176.300 0.032 0.000 1.176 21 R CA 1.042 57.116 56.100 -0.043 0.000 0.794 21 R CB -2.217 28.174 30.300 0.151 0.000 1.213 21 R HN 1.410 nan 8.270 nan 0.000 0.494 22 G N -1.410 107.380 108.800 -0.016 0.000 2.159 22 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.256 22 G HA3 -0.361 3.596 3.960 -0.005 0.000 0.256 22 G C -0.245 174.517 174.900 -0.230 0.000 0.977 22 G CA 0.417 45.432 45.100 -0.141 0.000 0.652 22 G HN 0.384 nan 8.290 nan 0.000 0.531 23 Y N 2.408 122.773 120.300 0.109 0.000 2.454 23 Y HA 0.521 5.068 4.550 -0.005 0.000 0.345 23 Y C 1.260 177.265 175.900 0.175 0.000 0.970 23 Y CA -0.254 57.865 58.100 0.031 0.000 1.204 23 Y CB 1.044 39.354 38.460 -0.250 0.000 1.122 23 Y HN 0.392 nan 8.280 nan 0.000 0.514 24 S N 2.414 118.238 115.700 0.206 0.000 2.569 24 S HA -0.060 4.407 4.470 -0.005 0.000 0.274 24 S C 1.225 176.010 174.600 0.308 0.000 1.353 24 S CA -0.701 57.633 58.200 0.223 0.000 1.023 24 S CB 0.699 63.989 63.200 0.151 0.000 0.876 24 S HN 0.757 nan 8.310 nan 0.000 0.540 25 L N 3.047 124.445 121.223 0.292 0.000 2.043 25 L HA 0.045 4.382 4.340 -0.005 0.000 0.212 25 L C 2.470 179.501 176.870 0.269 0.000 1.075 25 L CA 2.506 57.531 54.840 0.309 0.000 0.752 25 L CB -1.616 40.552 42.059 0.181 0.000 0.891 25 L HN 1.019 nan 8.230 nan 0.000 0.432 26 G N -0.934 108.004 108.800 0.229 0.000 2.442 26 G HA2 -0.319 3.637 3.960 -0.005 0.000 0.219 26 G HA3 -0.319 3.637 3.960 -0.005 0.000 0.219 26 G C 1.508 176.528 174.900 0.201 0.000 1.141 26 G CA 0.825 46.081 45.100 0.260 0.000 0.763 26 G HN 0.486 nan 8.290 nan 0.000 0.554 27 N N 0.239 119.027 118.700 0.148 0.000 2.104 27 N HA -0.124 4.612 4.740 -0.005 0.000 0.190 27 N C 2.002 177.398 175.510 -0.189 0.000 1.024 27 N CA 1.322 54.406 53.050 0.057 0.000 0.853 27 N CB -0.298 38.169 38.487 -0.034 0.000 1.008 27 N HN 0.604 nan 8.380 nan 0.000 0.424 28 W N 1.137 122.388 121.300 -0.083 0.000 2.381 28 W HA -0.035 4.623 4.660 -0.004 0.000 0.301 28 W C 2.386 178.774 176.519 -0.219 0.000 1.205 28 W CA 0.060 57.262 57.345 -0.239 0.000 1.285 28 W CB -0.735 28.590 29.460 -0.225 0.000 1.133 28 W HN -0.194 nan 8.180 nan 0.000 0.521 29 V N -0.299 119.658 119.914 0.072 0.000 2.295 29 V HA -0.349 3.768 4.120 -0.005 0.000 0.246 29 V C 2.201 178.135 176.094 -0.267 0.000 1.049 29 V CA 1.757 64.050 62.300 -0.011 0.000 1.024 29 V CB -1.298 30.578 31.823 0.089 0.000 0.648 29 V HN 0.434 nan 8.190 nan 0.000 0.447 30 c N 0.389 118.684 118.600 -0.508 0.000 2.413 30 c HA -0.138 4.428 4.570 -0.005 0.000 0.276 30 c C 3.101 176.916 174.090 -0.459 0.000 1.248 30 c CA 0.943 56.704 56.329 -0.947 0.000 1.742 30 c CB -1.243 40.933 42.510 -0.557 0.000 2.017 30 c HN 0.592 nan 8.230 nan 0.000 0.481 31 A N 0.396 123.104 122.820 -0.186 0.000 1.883 31 A HA 0.047 4.363 4.320 -0.005 0.000 0.217 31 A C 2.493 179.975 177.584 -0.171 0.000 1.186 31 A CA 2.453 54.419 52.037 -0.119 0.000 0.624 31 A CB -1.275 17.534 19.000 -0.319 0.000 0.822 31 A HN 0.872 nan 8.150 nan 0.000 0.444 32 A N -0.261 122.453 122.820 -0.175 0.000 1.933 32 A HA -0.152 4.165 4.320 -0.005 0.000 0.218 32 A C 2.053 179.513 177.584 -0.208 0.000 1.175 32 A CA 2.412 54.397 52.037 -0.088 0.000 0.628 32 A CB -0.438 18.586 19.000 0.040 0.000 0.814 32 A HN 0.494 nan 8.150 nan 0.000 0.444 33 K N -0.502 119.594 120.400 -0.507 0.000 2.020 33 K HA -0.146 4.171 4.320 -0.005 0.000 0.212 33 K C 1.300 177.436 176.600 -0.774 0.000 1.050 33 K CA 2.079 57.684 56.287 -1.138 0.000 0.929 33 K CB -0.638 30.871 32.500 -1.651 0.000 0.714 33 K HN 0.372 nan 8.250 nan 0.000 0.443 34 F N 1.070 120.830 119.950 -0.316 0.000 2.512 34 F HA 0.116 4.641 4.527 -0.003 0.000 0.296 34 F C 2.100 177.843 175.800 -0.095 0.000 1.110 34 F CA 0.558 58.453 58.000 -0.175 0.000 1.446 34 F CB -0.106 38.816 39.000 -0.131 0.000 1.092 34 F HN 0.085 nan 8.300 nan 0.000 0.554 35 E N -0.201 120.035 120.200 0.059 0.000 2.076 35 E HA -0.076 4.271 4.350 -0.005 0.000 0.190 35 E C 1.953 178.576 176.600 0.038 0.000 0.979 35 E CA 1.661 58.110 56.400 0.081 0.000 0.807 35 E CB -0.280 29.484 29.700 0.107 0.000 0.761 35 E HN 0.413 nan 8.360 nan 0.000 0.454 36 S N -0.890 114.797 115.700 -0.022 0.000 2.787 36 S HA 0.091 4.558 4.470 -0.005 0.000 0.255 36 S C 0.505 175.073 174.600 -0.052 0.000 1.051 36 S CA 0.116 58.311 58.200 -0.008 0.000 1.124 36 S CB 0.228 63.448 63.200 0.032 0.000 1.104 36 S HN 0.046 nan 8.310 nan 0.000 0.623 37 N N 1.273 119.859 118.700 -0.190 0.000 2.708 37 N HA -0.225 4.511 4.740 -0.005 0.000 0.249 37 N C -0.487 174.920 175.510 -0.172 0.000 1.097 37 N CA 0.956 53.816 53.050 -0.316 0.000 0.710 37 N CB -2.262 36.136 38.487 -0.148 0.000 1.032 37 N HN 0.595 nan 8.380 nan 0.000 0.551 38 F N -3.867 116.059 119.950 -0.040 0.000 2.884 38 F HA -0.256 4.267 4.527 -0.007 0.000 0.294 38 F C 0.738 176.588 175.800 0.084 0.000 0.723 38 F CA 0.615 58.614 58.000 -0.001 0.000 1.294 38 F CB -2.153 36.877 39.000 0.050 0.000 1.551 38 F HN 0.390 nan 8.300 nan 0.000 0.363 39 N N 0.931 119.752 118.700 0.202 0.000 2.457 39 N HA 0.291 5.028 4.740 -0.005 0.000 0.250 39 N C 1.198 176.796 175.510 0.147 0.000 0.982 39 N CA 0.599 53.751 53.050 0.170 0.000 0.941 39 N CB 1.204 39.755 38.487 0.106 0.000 1.120 39 N HN 0.218 nan 8.380 nan 0.000 0.505 40 T N 0.867 115.530 114.554 0.181 0.000 2.929 40 T HA -0.157 4.190 4.350 -0.005 0.000 0.271 40 T C 0.974 175.744 174.700 0.118 0.000 1.085 40 T CA 1.272 63.458 62.100 0.143 0.000 1.125 40 T CB -0.099 68.874 68.868 0.176 0.000 0.874 40 T HN 0.587 nan 8.240 nan 0.000 0.494 41 Q N 0.836 120.700 119.800 0.108 0.000 2.403 41 Q HA 0.455 4.792 4.340 -0.005 0.000 0.203 41 Q C 0.805 176.852 176.000 0.078 0.000 0.932 41 Q CA -0.158 55.701 55.803 0.094 0.000 0.945 41 Q CB 0.111 28.895 28.738 0.077 0.000 1.045 41 Q HN 0.712 nan 8.270 nan 0.000 0.511 42 A N 1.837 124.699 122.820 0.071 0.000 2.520 42 A HA 0.256 4.572 4.320 -0.005 0.000 0.245 42 A C 0.438 178.028 177.584 0.010 0.000 1.072 42 A CA 0.300 52.361 52.037 0.040 0.000 0.761 42 A CB 0.101 19.126 19.000 0.042 0.000 1.004 42 A HN 0.235 nan 8.150 nan 0.000 0.499 43 T N 0.441 114.968 114.554 -0.044 0.000 2.903 43 T HA 0.723 5.070 4.350 -0.005 0.000 0.299 43 T C -0.924 173.698 174.700 -0.131 0.000 1.093 43 T CA -1.080 60.921 62.100 -0.165 0.000 1.002 43 T CB 1.638 70.371 68.868 -0.226 0.000 1.127 43 T HN 0.581 nan 8.240 nan 0.000 0.488 44 N N 0.772 119.368 118.700 -0.174 0.000 2.455 44 N HA 0.341 5.077 4.740 -0.005 0.000 0.285 44 N C -1.336 174.105 175.510 -0.114 0.000 1.080 44 N CA -0.739 52.250 53.050 -0.101 0.000 0.932 44 N CB 2.909 41.368 38.487 -0.046 0.000 1.610 44 N HN 0.626 nan 8.380 nan 0.000 0.493 45 R N 1.522 121.973 120.500 -0.081 0.000 2.438 45 R HA 0.282 4.619 4.340 -0.005 0.000 0.287 45 R C -0.277 176.001 176.300 -0.036 0.000 1.077 45 R CA 0.007 56.070 56.100 -0.063 0.000 1.034 45 R CB 0.155 30.428 30.300 -0.045 0.000 0.993 45 R HN 0.461 nan 8.270 nan 0.000 0.459 46 N N 0.757 119.440 118.700 -0.028 0.000 2.482 46 N HA 0.103 4.840 4.740 -0.005 0.000 0.279 46 N C 0.491 175.993 175.510 -0.014 0.000 1.182 46 N CA 0.147 53.190 53.050 -0.012 0.000 0.969 46 N CB 1.382 39.867 38.487 -0.003 0.000 1.201 46 N HN 0.751 nan 8.380 nan 0.000 0.523 47 T N -2.659 111.891 114.554 -0.007 0.000 2.881 47 T HA -0.179 4.168 4.350 -0.005 0.000 0.270 47 T C 0.822 175.512 174.700 -0.016 0.000 1.068 47 T CA 1.206 63.300 62.100 -0.009 0.000 1.131 47 T CB -0.241 68.625 68.868 -0.003 0.000 0.871 47 T HN 0.603 nan 8.240 nan 0.000 0.479 48 D N 0.819 121.206 120.400 -0.022 0.000 2.340 48 D HA 0.246 4.883 4.640 -0.005 0.000 0.220 48 D C 1.647 177.921 176.300 -0.044 0.000 1.039 48 D CA 0.553 54.531 54.000 -0.035 0.000 0.866 48 D CB -0.634 40.137 40.800 -0.048 0.000 0.913 48 D HN 0.608 nan 8.370 nan 0.000 0.523 49 G N 0.128 108.907 108.800 -0.034 0.000 2.213 49 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.236 49 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.236 49 G C 0.514 175.396 174.900 -0.031 0.000 0.991 49 G CA 0.385 45.465 45.100 -0.032 0.000 0.629 49 G HN 0.820 nan 8.290 nan 0.000 0.517 50 S N -0.236 115.440 115.700 -0.040 0.000 2.608 50 S HA 0.690 5.156 4.470 -0.005 0.000 0.261 50 S C 0.038 174.633 174.600 -0.008 0.000 1.314 50 S CA 0.861 59.047 58.200 -0.022 0.000 0.992 50 S CB 1.805 64.976 63.200 -0.049 0.000 0.935 50 S HN 0.789 nan 8.310 nan 0.000 0.564 51 T N 1.245 115.814 114.554 0.025 0.000 2.893 51 T HA 0.478 4.825 4.350 -0.005 0.000 0.293 51 T C -1.601 173.033 174.700 -0.109 0.000 1.027 51 T CA -0.688 61.347 62.100 -0.108 0.000 0.988 51 T CB 1.473 70.204 68.868 -0.228 0.000 1.043 51 T HN 0.611 nan 8.240 nan 0.000 0.461 52 D N 1.371 121.649 120.400 -0.204 0.000 2.177 52 D HA 0.470 5.107 4.640 -0.005 0.000 0.247 52 D C -0.942 175.198 176.300 -0.267 0.000 1.063 52 D CA 0.036 53.998 54.000 -0.064 0.000 0.867 52 D CB 0.954 41.760 40.800 0.010 0.000 1.168 52 D HN 0.428 nan 8.370 nan 0.000 0.445 53 Y N 0.226 120.579 120.300 0.089 0.000 2.425 53 Y HA 0.534 5.079 4.550 -0.008 0.000 0.344 53 Y C 1.030 176.976 175.900 0.076 0.000 0.969 53 Y CA -0.494 57.650 58.100 0.074 0.000 1.052 53 Y CB 2.268 40.769 38.460 0.068 0.000 1.215 53 Y HN 0.629 nan 8.280 nan 0.000 0.451 54 G N 1.550 110.471 108.800 0.201 0.000 2.698 54 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.225 54 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.225 54 G C 0.646 175.605 174.900 0.099 0.000 1.345 54 G CA -0.241 44.944 45.100 0.141 0.000 0.871 54 G HN 1.094 nan 8.290 nan 0.000 0.540 55 I N -2.048 118.555 120.570 0.055 0.000 2.454 55 I HA 0.150 4.317 4.170 -0.005 0.000 0.254 55 I C 1.906 178.037 176.117 0.024 0.000 1.156 55 I CA 1.662 62.975 61.300 0.022 0.000 1.433 55 I CB -0.273 37.685 38.000 -0.071 0.000 1.082 55 I HN 0.283 nan 8.210 nan 0.000 0.432 56 L N 1.010 122.272 121.223 0.065 0.000 3.014 56 L HA 0.262 4.599 4.340 -0.005 0.000 0.263 56 L C -0.010 177.065 176.870 0.341 0.000 1.207 56 L CA -0.192 54.733 54.840 0.141 0.000 1.017 56 L CB 0.077 42.187 42.059 0.085 0.000 1.360 56 L HN 0.212 nan 8.230 nan 0.000 0.560 57 Q N 1.075 121.011 119.800 0.226 0.000 2.443 57 Q HA -0.180 4.157 4.340 -0.005 0.000 0.337 57 Q C -0.223 175.922 176.000 0.242 0.000 1.401 57 Q CA 1.000 56.930 55.803 0.212 0.000 0.943 57 Q CB -1.598 27.250 28.738 0.184 0.000 1.177 57 Q HN 0.507 nan 8.270 nan 0.000 0.394 58 I N 1.860 122.584 120.570 0.257 0.000 2.441 58 I HA 0.004 4.171 4.170 -0.005 0.000 0.287 58 I C 1.023 177.346 176.117 0.343 0.000 1.049 58 I CA -0.324 61.121 61.300 0.241 0.000 1.381 58 I CB 0.672 38.785 38.000 0.188 0.000 1.409 58 I HN 0.268 nan 8.210 nan 0.000 0.523 59 N N 3.401 122.339 118.700 0.397 0.000 2.518 59 N HA 0.094 4.831 4.740 -0.005 0.000 0.283 59 N C 0.676 176.390 175.510 0.340 0.000 1.119 59 N CA -0.570 52.693 53.050 0.353 0.000 0.983 59 N CB 1.338 39.989 38.487 0.273 0.000 1.139 59 N HN 0.567 nan 8.380 nan 0.000 0.465 60 S N 1.265 117.120 115.700 0.257 0.000 2.515 60 S HA -0.134 4.333 4.470 -0.005 0.000 0.231 60 S C 1.754 176.322 174.600 -0.052 0.000 0.987 60 S CA 0.161 58.444 58.200 0.138 0.000 0.936 60 S CB -0.305 63.015 63.200 0.200 0.000 0.766 60 S HN 0.648 nan 8.310 nan 0.000 0.528 61 R N 0.516 120.927 120.500 -0.148 0.000 2.096 61 R HA 0.011 4.348 4.340 -0.005 0.000 0.235 61 R C 1.048 176.866 176.300 -0.803 0.000 1.127 61 R CA 1.817 57.618 56.100 -0.499 0.000 0.968 61 R CB -0.491 29.472 30.300 -0.562 0.000 0.861 61 R HN 0.688 nan 8.270 nan 0.000 0.440 62 W N -3.737 117.349 121.300 -0.357 0.000 3.231 62 W HA 0.254 4.911 4.660 -0.007 0.000 0.234 62 W C 1.148 177.224 176.519 -0.738 0.000 1.099 62 W CA -0.675 56.219 57.345 -0.752 0.000 1.467 62 W CB -0.082 28.548 29.460 -1.383 0.000 0.800 62 W HN -0.026 nan 8.180 nan 0.000 0.739 63 W N -0.037 121.373 121.300 0.184 0.000 2.842 63 W HA 0.274 4.930 4.660 -0.006 0.000 0.267 63 W C 0.745 177.294 176.519 0.049 0.000 1.219 63 W CA -0.003 57.410 57.345 0.113 0.000 1.458 63 W CB 0.007 29.525 29.460 0.096 0.000 1.006 63 W HN -0.304 nan 8.180 nan 0.000 0.603 64 c N -0.747 117.961 118.600 0.180 0.000 3.171 64 c HA 0.656 5.223 4.570 -0.005 0.000 0.308 64 c C -0.608 173.473 174.090 -0.014 0.000 1.334 64 c CA -1.369 54.996 56.329 0.060 0.000 1.473 64 c CB 0.954 43.465 42.510 0.002 0.000 1.866 64 c HN 0.155 nan 8.230 nan 0.000 0.465 65 N N 0.933 119.604 118.700 -0.048 0.000 2.422 65 N HA 0.460 5.196 4.740 -0.005 0.000 0.266 65 N C 0.187 175.640 175.510 -0.095 0.000 1.007 65 N CA -0.007 53.008 53.050 -0.059 0.000 0.941 65 N CB 0.949 39.411 38.487 -0.042 0.000 1.115 65 N HN 0.854 nan 8.380 nan 0.000 0.492 66 D N 2.134 122.494 120.400 -0.067 0.000 2.469 66 D HA 0.189 4.826 4.640 -0.005 0.000 0.213 66 D C 1.108 177.402 176.300 -0.009 0.000 1.135 66 D CA 0.238 54.209 54.000 -0.049 0.000 0.834 66 D CB -0.310 40.505 40.800 0.024 0.000 1.009 66 D HN 0.669 nan 8.370 nan 0.000 0.507 67 G N 1.983 110.773 108.800 -0.017 0.000 2.189 67 G HA2 -0.385 3.572 3.960 -0.005 0.000 0.267 67 G HA3 -0.385 3.572 3.960 -0.005 0.000 0.267 67 G C 0.840 175.735 174.900 -0.007 0.000 0.975 67 G CA 0.540 45.632 45.100 -0.013 0.000 0.644 67 G HN 0.661 nan 8.290 nan 0.000 0.537 68 R N -1.146 119.355 120.500 0.002 0.000 2.642 68 R HA 0.469 4.806 4.340 -0.005 0.000 0.435 68 R C -0.217 176.078 176.300 -0.009 0.000 1.046 68 R CA 0.241 56.341 56.100 0.001 0.000 1.103 68 R CB -0.067 30.245 30.300 0.019 0.000 1.425 68 R HN 0.120 nan 8.270 nan 0.000 0.586 69 T N 3.283 117.820 114.554 -0.027 0.000 3.390 69 T HA 0.301 4.648 4.350 -0.005 0.000 0.351 69 T C -2.601 172.048 174.700 -0.084 0.000 1.759 69 T CA -1.389 60.678 62.100 -0.055 0.000 1.561 69 T CB 1.201 70.034 68.868 -0.060 0.000 1.011 69 T HN 0.122 nan 8.240 nan 0.000 0.689 70 P HA 0.266 nan 4.420 nan 0.000 0.267 70 P C 1.007 178.247 177.300 -0.100 0.000 1.209 70 P CA 0.670 63.727 63.100 -0.072 0.000 0.763 70 P CB 0.645 32.312 31.700 -0.054 0.000 0.816 71 G N 1.909 110.645 108.800 -0.106 0.000 2.176 71 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.232 71 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.232 71 G C 0.326 175.107 174.900 -0.199 0.000 0.986 71 G CA 0.242 45.265 45.100 -0.129 0.000 0.643 71 G HN 0.858 nan 8.290 nan 0.000 0.522 72 S N -0.258 115.313 115.700 -0.216 0.000 2.686 72 S HA 0.878 5.345 4.470 -0.005 0.000 0.270 72 S C 0.508 174.972 174.600 -0.227 0.000 1.194 72 S CA -0.558 57.452 58.200 -0.317 0.000 0.990 72 S CB 1.855 64.886 63.200 -0.282 0.000 1.029 72 S HN 0.465 nan 8.310 nan 0.000 0.560 73 R N 0.318 120.675 120.500 -0.238 0.000 2.875 73 R HA 0.501 4.838 4.340 -0.005 0.000 0.251 73 R C -0.860 175.390 176.300 -0.082 0.000 1.123 73 R CA -0.821 55.218 56.100 -0.102 0.000 1.064 73 R CB 0.176 30.473 30.300 -0.003 0.000 1.205 73 R HN 0.791 nan 8.270 nan 0.000 0.503 74 N N 1.069 119.750 118.700 -0.030 0.000 2.733 74 N HA 0.176 4.913 4.740 -0.005 0.000 0.271 74 N C 0.145 175.686 175.510 0.053 0.000 1.720 74 N CA -0.013 53.044 53.050 0.011 0.000 0.803 74 N CB 0.084 38.572 38.487 0.002 0.000 1.208 74 N HN 0.516 nan 8.380 nan 0.000 0.498 75 L N -0.634 120.633 121.223 0.074 0.000 2.291 75 L HA 0.027 4.364 4.340 -0.005 0.000 0.214 75 L C 1.418 178.419 176.870 0.218 0.000 1.120 75 L CA 0.698 55.615 54.840 0.128 0.000 0.799 75 L CB -0.053 42.053 42.059 0.079 0.000 0.925 75 L HN 0.435 nan 8.230 nan 0.000 0.446 76 c N 0.075 118.833 118.600 0.263 0.000 2.626 76 c HA 0.098 4.665 4.570 -0.005 0.000 0.266 76 c C 0.938 175.087 174.090 0.098 0.000 1.317 76 c CA -0.348 56.092 56.329 0.186 0.000 1.716 76 c CB -1.874 40.750 42.510 0.189 0.000 1.819 76 c HN 0.662 nan 8.230 nan 0.000 0.578 77 N N 0.934 119.683 118.700 0.081 0.000 2.727 77 N HA -0.180 4.557 4.740 -0.005 0.000 0.251 77 N C -0.648 174.877 175.510 0.025 0.000 1.040 77 N CA 0.865 53.940 53.050 0.043 0.000 0.712 77 N CB -1.302 37.208 38.487 0.037 0.000 0.912 77 N HN 0.795 nan 8.380 nan 0.000 0.545 78 I N -4.900 115.682 120.570 0.020 0.000 2.913 78 I HA 0.700 4.867 4.170 -0.005 0.000 0.302 78 I C -2.756 173.342 176.117 -0.031 0.000 1.246 78 I CA -2.601 58.696 61.300 -0.004 0.000 1.010 78 I CB 2.633 40.632 38.000 -0.003 0.000 1.259 78 I HN -0.299 nan 8.210 nan 0.000 0.434 79 P HA 0.158 nan 4.420 nan 0.000 0.275 79 P C 0.495 177.703 177.300 -0.154 0.000 1.227 79 P CA -0.187 62.860 63.100 -0.089 0.000 0.781 79 P CB 1.253 32.912 31.700 -0.068 0.000 0.906 80 c N 1.656 120.086 118.600 -0.283 0.000 2.411 80 c HA -0.136 4.431 4.570 -0.005 0.000 0.279 80 c C 2.944 176.760 174.090 -0.457 0.000 1.288 80 c CA 1.777 57.767 56.329 -0.564 0.000 1.764 80 c CB -1.901 39.830 42.510 -1.297 0.000 1.974 80 c HN 0.720 nan 8.230 nan 0.000 0.498 81 S N 1.964 117.503 115.700 -0.269 0.000 2.419 81 S HA -0.139 4.328 4.470 -0.005 0.000 0.235 81 S C 1.907 176.479 174.600 -0.046 0.000 1.019 81 S CA 1.374 59.515 58.200 -0.098 0.000 0.982 81 S CB -0.513 62.660 63.200 -0.045 0.000 0.789 81 S HN 0.658 nan 8.310 nan 0.000 0.490 82 A N 1.635 124.419 122.820 -0.061 0.000 2.070 82 A HA 0.197 4.513 4.320 -0.005 0.000 0.220 82 A C 2.109 179.684 177.584 -0.014 0.000 1.159 82 A CA 1.097 53.116 52.037 -0.030 0.000 0.656 82 A CB -0.730 18.249 19.000 -0.034 0.000 0.800 82 A HN 0.596 nan 8.150 nan 0.000 0.453 83 L N -0.816 120.398 121.223 -0.014 0.000 2.599 83 L HA 0.087 4.424 4.340 -0.005 0.000 0.230 83 L C 1.360 178.276 176.870 0.076 0.000 1.141 83 L CA 0.162 55.020 54.840 0.031 0.000 0.877 83 L CB -0.113 41.986 42.059 0.066 0.000 1.009 83 L HN 0.356 nan 8.230 nan 0.000 0.447 84 L N -1.965 119.304 121.223 0.077 0.000 2.693 84 L HA 0.164 4.501 4.340 -0.005 0.000 0.235 84 L C 1.310 178.228 176.870 0.080 0.000 1.127 84 L CA -0.159 54.742 54.840 0.101 0.000 0.914 84 L CB 0.250 42.383 42.059 0.123 0.000 1.193 84 L HN 0.058 nan 8.230 nan 0.000 0.502 85 S N 0.173 115.908 115.700 0.057 0.000 2.573 85 S HA -0.020 4.447 4.470 -0.005 0.000 0.277 85 S C 1.575 176.227 174.600 0.086 0.000 1.346 85 S CA 0.238 58.470 58.200 0.053 0.000 1.034 85 S CB 1.038 64.257 63.200 0.031 0.000 0.879 85 S HN 0.404 nan 8.310 nan 0.000 0.528 86 S N 1.783 117.531 115.700 0.080 0.000 2.447 86 S HA -0.078 4.389 4.470 -0.005 0.000 0.233 86 S C 0.479 175.175 174.600 0.160 0.000 1.006 86 S CA 0.630 58.896 58.200 0.109 0.000 0.957 86 S CB -0.358 62.860 63.200 0.030 0.000 0.773 86 S HN 0.800 nan 8.310 nan 0.000 0.507 87 D N 1.973 122.432 120.400 0.099 0.000 2.316 87 D HA 0.178 4.815 4.640 -0.005 0.000 0.245 87 D C 0.983 177.292 176.300 0.014 0.000 1.171 87 D CA -0.705 53.345 54.000 0.083 0.000 0.856 87 D CB 0.707 41.537 40.800 0.050 0.000 1.090 87 D HN 0.466 nan 8.370 nan 0.000 0.476 88 I N 0.923 121.461 120.570 -0.054 0.000 3.564 88 I HA 0.003 4.170 4.170 -0.005 0.000 0.294 88 I C 1.198 177.084 176.117 -0.386 0.000 1.289 88 I CA -0.220 60.947 61.300 -0.221 0.000 1.325 88 I CB -0.189 37.614 38.000 -0.328 0.000 1.039 88 I HN 0.097 nan 8.210 nan 0.000 0.474 89 T N 2.008 116.327 114.554 -0.392 0.000 2.624 89 T HA -0.256 4.091 4.350 -0.005 0.000 0.268 89 T C 2.163 176.734 174.700 -0.216 0.000 1.041 89 T CA 2.283 64.170 62.100 -0.354 0.000 1.159 89 T CB -0.333 68.471 68.868 -0.108 0.000 0.863 89 T HN 0.653 nan 8.240 nan 0.000 0.434 90 A N 1.070 123.810 122.820 -0.133 0.000 1.902 90 A HA -0.109 4.208 4.320 -0.005 0.000 0.217 90 A C 2.652 180.173 177.584 -0.105 0.000 1.181 90 A CA 2.097 54.079 52.037 -0.091 0.000 0.623 90 A CB -0.968 18.000 19.000 -0.052 0.000 0.818 90 A HN 0.439 nan 8.150 nan 0.000 0.443 91 S N -0.637 114.990 115.700 -0.121 0.000 2.368 91 S HA -0.126 4.341 4.470 -0.005 0.000 0.225 91 S C 1.910 176.402 174.600 -0.180 0.000 1.030 91 S CA 1.440 59.574 58.200 -0.110 0.000 0.999 91 S CB -0.403 62.734 63.200 -0.105 0.000 0.844 91 S HN 0.349 nan 8.310 nan 0.000 0.459 92 V N 2.781 122.529 119.914 -0.276 0.000 2.307 92 V HA -0.149 3.968 4.120 -0.005 0.000 0.245 92 V C 2.093 177.991 176.094 -0.328 0.000 1.045 92 V CA 1.547 63.628 62.300 -0.364 0.000 1.024 92 V CB -0.750 30.819 31.823 -0.424 0.000 0.651 92 V HN 0.419 nan 8.190 nan 0.000 0.449 93 N N -0.588 117.970 118.700 -0.238 0.000 2.166 93 N HA -0.178 4.559 4.740 -0.005 0.000 0.186 93 N C 1.827 177.244 175.510 -0.155 0.000 1.019 93 N CA 1.742 54.680 53.050 -0.187 0.000 0.856 93 N CB -0.866 37.555 38.487 -0.110 0.000 0.993 93 N HN 0.544 nan 8.380 nan 0.000 0.426 94 c N 0.873 119.400 118.600 -0.122 0.000 2.457 94 c HA 0.186 4.753 4.570 -0.005 0.000 0.278 94 c C 2.749 176.742 174.090 -0.161 0.000 1.309 94 c CA 0.834 57.105 56.329 -0.097 0.000 1.735 94 c CB -1.209 41.279 42.510 -0.037 0.000 1.992 94 c HN 0.466 nan 8.230 nan 0.000 0.493 95 A N 0.346 123.094 122.820 -0.121 0.000 1.940 95 A HA -0.205 4.112 4.320 -0.005 0.000 0.219 95 A C 2.194 179.751 177.584 -0.045 0.000 1.176 95 A CA 1.858 53.907 52.037 0.020 0.000 0.631 95 A CB -0.571 18.396 19.000 -0.055 0.000 0.814 95 A HN 0.762 nan 8.150 nan 0.000 0.446 96 K N -0.496 119.740 120.400 -0.274 0.000 2.097 96 K HA -0.158 4.158 4.320 -0.005 0.000 0.206 96 K C 2.196 178.793 176.600 -0.005 0.000 1.049 96 K CA 1.620 57.707 56.287 -0.332 0.000 0.933 96 K CB -0.124 31.970 32.500 -0.676 0.000 0.717 96 K HN 0.533 nan 8.250 nan 0.000 0.442 97 K N 1.280 121.640 120.400 -0.066 0.000 2.025 97 K HA -0.094 4.223 4.320 -0.005 0.000 0.207 97 K C 2.019 178.531 176.600 -0.148 0.000 1.049 97 K CA 1.064 57.332 56.287 -0.031 0.000 0.933 97 K CB -0.030 32.470 32.500 0.000 0.000 0.714 97 K HN 0.013 nan 8.250 nan 0.000 0.438 98 I N 0.515 120.829 120.570 -0.427 0.000 2.163 98 I HA -0.267 3.900 4.170 -0.005 0.000 0.243 98 I C 2.261 178.221 176.117 -0.261 0.000 1.085 98 I CA 1.009 61.886 61.300 -0.704 0.000 1.347 98 I CB -0.216 37.150 38.000 -1.056 0.000 1.044 98 I HN 0.063 nan 8.210 nan 0.000 0.408 99 V N -0.191 119.749 119.914 0.044 0.000 2.913 99 V HA -0.164 3.952 4.120 -0.005 0.000 0.260 99 V C 1.991 178.170 176.094 0.143 0.000 1.098 99 V CA 1.863 64.267 62.300 0.175 0.000 1.121 99 V CB -0.127 31.961 31.823 0.441 0.000 0.714 99 V HN 0.370 nan 8.190 nan 0.000 0.487 100 S N -0.552 115.226 115.700 0.130 0.000 2.575 100 S HA -0.020 4.447 4.470 -0.005 0.000 0.215 100 S C 1.355 175.997 174.600 0.069 0.000 0.966 100 S CA 0.646 58.915 58.200 0.115 0.000 0.911 100 S CB -0.036 63.249 63.200 0.141 0.000 0.780 100 S HN 0.778 nan 8.310 nan 0.000 0.514 101 D N 0.895 121.320 120.400 0.042 0.000 2.312 101 D HA 0.087 4.724 4.640 -0.005 0.000 0.211 101 D C 1.475 177.787 176.300 0.020 0.000 0.964 101 D CA 1.237 55.266 54.000 0.048 0.000 0.877 101 D CB -0.014 40.833 40.800 0.078 0.000 0.924 101 D HN 0.431 nan 8.370 nan 0.000 0.515 102 G N -0.446 108.367 108.800 0.021 0.000 3.134 102 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.195 102 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.195 102 G C 0.819 175.736 174.900 0.027 0.000 1.054 102 G CA -0.065 45.046 45.100 0.019 0.000 0.828 102 G HN 0.168 nan 8.290 nan 0.000 0.462 103 N N 2.036 120.745 118.700 0.015 0.000 2.235 103 N HA 0.398 5.135 4.740 -0.005 0.000 0.209 103 N C 1.530 177.062 175.510 0.037 0.000 1.122 103 N CA 1.374 54.442 53.050 0.030 0.000 0.845 103 N CB 0.603 39.100 38.487 0.016 0.000 1.004 103 N HN 1.217 nan 8.380 nan 0.000 0.499 104 G N 1.837 110.659 108.800 0.038 0.000 2.582 104 G HA2 -0.363 3.594 3.960 -0.005 0.000 0.288 104 G HA3 -0.363 3.594 3.960 -0.005 0.000 0.288 104 G C 0.856 175.611 174.900 -0.242 0.000 1.247 104 G CA 0.419 45.526 45.100 0.010 0.000 0.972 104 G HN 0.276 nan 8.290 nan 0.000 0.557 105 M N 1.045 120.192 119.600 -0.754 0.000 2.659 105 M HA 0.029 4.506 4.480 -0.005 0.000 0.243 105 M C 2.088 178.211 176.300 -0.296 0.000 1.111 105 M CA 1.039 55.767 55.300 -0.952 0.000 1.070 105 M CB -0.446 30.652 32.600 -2.503 0.000 1.525 105 M HN 0.543 nan 8.290 nan 0.000 0.517 106 N N 1.086 119.790 118.700 0.007 0.000 2.443 106 N HA -0.097 4.640 4.740 -0.005 0.000 0.184 106 N C 1.718 177.298 175.510 0.117 0.000 1.037 106 N CA 0.996 54.200 53.050 0.257 0.000 0.896 106 N CB -0.142 38.476 38.487 0.217 0.000 0.959 106 N HN 0.346 nan 8.380 nan 0.000 0.442 107 A N 0.474 123.263 122.820 -0.050 0.000 1.978 107 A HA -0.137 4.180 4.320 -0.005 0.000 0.220 107 A C 0.292 177.695 177.584 -0.302 0.000 1.170 107 A CA 0.766 52.647 52.037 -0.260 0.000 0.636 107 A CB -0.250 18.399 19.000 -0.584 0.000 0.810 107 A HN 0.359 nan 8.150 nan 0.000 0.448 108 W N 0.079 121.375 121.300 -0.006 0.000 2.367 108 W HA 0.344 5.000 4.660 -0.007 0.000 0.329 108 W C 1.141 177.741 176.519 0.134 0.000 1.066 108 W CA -0.565 56.812 57.345 0.054 0.000 1.435 108 W CB 0.924 30.396 29.460 0.019 0.000 1.296 108 W HN 0.086 nan 8.180 nan 0.000 0.401 109 V N 4.837 124.890 119.914 0.233 0.000 2.392 109 V HA -0.298 3.818 4.120 -0.005 0.000 0.249 109 V C 2.008 178.200 176.094 0.163 0.000 1.059 109 V CA 2.922 65.323 62.300 0.169 0.000 1.051 109 V CB -0.272 31.610 31.823 0.099 0.000 0.658 109 V HN 0.582 nan 8.190 nan 0.000 0.455 110 A N -1.238 121.699 122.820 0.195 0.000 1.969 110 A HA -0.230 4.087 4.320 -0.005 0.000 0.218 110 A C 1.912 179.579 177.584 0.138 0.000 1.169 110 A CA 1.659 53.774 52.037 0.130 0.000 0.635 110 A CB -0.993 18.101 19.000 0.157 0.000 0.810 110 A HN 0.869 nan 8.150 nan 0.000 0.445 111 W N 0.737 122.080 121.300 0.071 0.000 2.355 111 W HA -0.200 4.456 4.660 -0.006 0.000 0.309 111 W C 2.396 178.921 176.519 0.009 0.000 1.206 111 W CA 2.124 59.475 57.345 0.009 0.000 1.284 111 W CB -0.219 29.212 29.460 -0.049 0.000 1.145 111 W HN 0.295 nan 8.180 nan 0.000 0.502 112 R N 0.229 120.801 120.500 0.119 0.000 2.091 112 R HA -0.202 4.135 4.340 -0.005 0.000 0.238 112 R C 1.802 177.963 176.300 -0.231 0.000 1.136 112 R CA 2.042 58.069 56.100 -0.121 0.000 0.959 112 R CB -0.627 29.747 30.300 0.125 0.000 0.856 112 R HN 0.160 nan 8.270 nan 0.000 0.437 113 N N -0.129 118.491 118.700 -0.134 0.000 2.416 113 N HA -0.027 4.709 4.740 -0.005 0.000 0.177 113 N C 0.937 176.317 175.510 -0.216 0.000 1.036 113 N CA 0.903 53.865 53.050 -0.147 0.000 0.901 113 N CB 0.283 38.713 38.487 -0.094 0.000 0.976 113 N HN 0.319 nan 8.380 nan 0.000 0.444 114 R N -1.815 118.523 120.500 -0.270 0.000 2.513 114 R HA 0.324 4.661 4.340 -0.005 0.000 0.245 114 R C 0.939 177.106 176.300 -0.221 0.000 0.908 114 R CA 0.056 55.953 56.100 -0.339 0.000 1.023 114 R CB 0.516 30.423 30.300 -0.654 0.000 1.338 114 R HN 0.120 nan 8.270 nan 0.000 0.575 115 c N 0.538 118.945 118.600 -0.321 0.000 2.553 115 c HA 0.197 4.764 4.570 -0.005 0.000 0.447 115 c C 0.995 174.767 174.090 -0.529 0.000 1.351 115 c CA -0.462 55.680 56.329 -0.312 0.000 2.354 115 c CB 0.148 42.467 42.510 -0.318 0.000 2.905 115 c HN 0.249 nan 8.230 nan 0.000 0.554 116 K N 1.300 121.061 120.400 -1.065 0.000 2.491 116 K HA 0.294 4.611 4.320 -0.005 0.000 0.279 116 K C 1.169 177.542 176.600 -0.378 0.000 1.026 116 K CA 1.291 56.999 56.287 -0.965 0.000 1.070 116 K CB -0.174 31.613 32.500 -1.188 0.000 0.887 116 K HN 0.660 nan 8.250 nan 0.000 0.481 117 G N 2.460 111.151 108.800 -0.181 0.000 2.179 117 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.260 117 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.260 117 G C 0.228 175.102 174.900 -0.043 0.000 0.977 117 G CA 0.759 45.812 45.100 -0.079 0.000 0.641 117 G HN 0.853 nan 8.290 nan 0.000 0.533 118 T N -2.321 112.211 114.554 -0.037 0.000 2.884 118 T HA 0.534 4.881 4.350 -0.005 0.000 0.277 118 T C 0.050 174.789 174.700 0.065 0.000 0.976 118 T CA 0.282 62.393 62.100 0.019 0.000 0.956 118 T CB 1.852 70.751 68.868 0.053 0.000 1.113 118 T HN 0.075 nan 8.240 nan 0.000 0.554 119 D N 1.032 121.475 120.400 0.072 0.000 2.608 119 D HA 0.124 4.761 4.640 -0.005 0.000 0.224 119 D C 1.565 177.943 176.300 0.130 0.000 1.123 119 D CA -0.387 53.655 54.000 0.071 0.000 1.030 119 D CB -0.507 40.308 40.800 0.025 0.000 1.093 119 D HN 0.507 nan 8.370 nan 0.000 0.497 120 V N 1.523 121.557 119.914 0.201 0.000 2.759 120 V HA -0.244 3.873 4.120 -0.005 0.000 0.256 120 V C 2.037 178.323 176.094 0.319 0.000 1.080 120 V CA 1.589 64.106 62.300 0.363 0.000 1.101 120 V CB -1.062 30.953 31.823 0.321 0.000 0.698 120 V HN 0.553 nan 8.190 nan 0.000 0.477 121 Q N 1.898 121.805 119.800 0.178 0.000 2.297 121 Q HA -0.094 4.243 4.340 -0.005 0.000 0.208 121 Q C 2.150 178.201 176.000 0.084 0.000 0.981 121 Q CA 1.896 57.779 55.803 0.133 0.000 0.876 121 Q CB -0.804 27.985 28.738 0.086 0.000 0.921 121 Q HN 0.622 nan 8.270 nan 0.000 0.446 122 A N 0.968 123.791 122.820 0.005 0.000 2.032 122 A HA -0.165 4.152 4.320 -0.005 0.000 0.221 122 A C 1.400 178.870 177.584 -0.190 0.000 1.165 122 A CA 1.222 53.172 52.037 -0.145 0.000 0.645 122 A CB -1.107 17.722 19.000 -0.284 0.000 0.807 122 A HN 0.669 nan 8.150 nan 0.000 0.453 123 W N -0.019 121.320 121.300 0.065 0.000 2.525 123 W HA 0.081 4.737 4.660 -0.006 0.000 0.259 123 W C 1.608 178.163 176.519 0.060 0.000 1.253 123 W CA 0.883 58.273 57.345 0.074 0.000 1.262 123 W CB -0.119 29.397 29.460 0.093 0.000 1.122 123 W HN 0.515 nan 8.180 nan 0.000 0.607 124 I N -2.120 118.573 120.570 0.205 0.000 4.009 124 I HA 0.354 4.520 4.170 -0.005 0.000 0.331 124 I C 0.937 177.097 176.117 0.072 0.000 1.462 124 I CA -0.693 60.688 61.300 0.134 0.000 1.117 124 I CB -0.355 37.723 38.000 0.130 0.000 1.091 124 I HN -0.330 nan 8.210 nan 0.000 0.410 125 R N 2.112 122.637 120.500 0.041 0.000 2.538 125 R HA 0.266 4.602 4.340 -0.005 0.000 0.282 125 R C 1.384 177.693 176.300 0.014 0.000 1.009 125 R CA 1.728 57.835 56.100 0.012 0.000 1.063 125 R CB 0.262 30.547 30.300 -0.025 0.000 0.945 125 R HN 0.596 nan 8.270 nan 0.000 0.414 126 G N 2.576 111.384 108.800 0.013 0.000 2.267 126 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.257 126 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.257 126 G C 0.134 175.045 174.900 0.018 0.000 0.998 126 G CA 0.180 45.288 45.100 0.012 0.000 0.620 126 G HN 0.707 nan 8.290 nan 0.000 0.529 127 c N 1.734 120.350 118.600 0.026 0.000 2.605 127 c HA 0.576 5.143 4.570 -0.005 0.000 0.404 127 c C 1.185 175.288 174.090 0.022 0.000 1.284 127 c CA -0.677 55.668 56.329 0.027 0.000 2.199 127 c CB 0.387 42.919 42.510 0.036 0.000 2.647 127 c HN 0.487 nan 8.230 nan 0.000 0.604 128 R N 2.510 123.021 120.500 0.018 0.000 2.248 128 R HA 0.589 4.925 4.340 -0.005 0.000 0.337 128 R C -0.593 175.716 176.300 0.015 0.000 1.085 128 R CA 0.185 56.293 56.100 0.014 0.000 0.934 128 R CB 0.095 30.400 30.300 0.009 0.000 1.034 128 R HN 0.612 nan 8.270 nan 0.000 0.465 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 0.000 0.813 129 L CB 0.000 42.075 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502