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 1lkr_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 1 K CB 0.000 32.409 32.500 -0.151 0.000 1.064 2 V N 4.805 124.713 119.914 -0.010 0.000 2.328 2 V HA 0.476 4.595 4.120 -0.001 0.000 0.278 2 V C -0.509 175.616 176.094 0.051 0.000 1.021 2 V CA -0.498 61.853 62.300 0.086 0.000 0.838 2 V CB 0.319 32.196 31.823 0.090 0.000 0.999 2 V HN 0.547 nan 8.190 nan 0.000 0.447 3 F N 2.226 122.194 119.950 0.030 0.000 2.380 3 F HA 0.723 5.250 4.527 -0.001 0.000 0.321 3 F C 1.155 176.888 175.800 -0.111 0.000 1.103 3 F CA -0.150 57.817 58.000 -0.056 0.000 1.067 3 F CB 1.057 39.955 39.000 -0.170 0.000 1.265 3 F HN 0.534 nan 8.300 nan 0.000 0.517 4 G N 0.528 109.357 108.800 0.048 0.000 2.451 4 G HA2 0.278 4.237 3.960 -0.001 0.000 0.303 4 G HA3 0.278 4.237 3.960 -0.001 0.000 0.303 4 G C 0.692 175.457 174.900 -0.225 0.000 1.166 4 G CA -0.574 44.504 45.100 -0.037 0.000 0.884 4 G HN 0.724 nan 8.290 nan 0.000 0.514 5 R N -0.092 120.281 120.500 -0.212 0.000 2.080 5 R HA -0.139 4.201 4.340 -0.001 0.000 0.236 5 R C 2.243 178.468 176.300 -0.125 0.000 1.137 5 R CA 2.228 58.173 56.100 -0.260 0.000 0.943 5 R CB -0.602 29.757 30.300 0.099 0.000 0.846 5 R HN 0.536 nan 8.270 nan 0.000 0.431 6 c N 0.381 118.961 118.600 -0.034 0.000 2.464 6 c HA 0.026 4.596 4.570 -0.001 0.000 0.278 6 c C 2.459 176.546 174.090 -0.005 0.000 1.375 6 c CA 0.342 56.668 56.329 -0.005 0.000 1.761 6 c CB -0.646 41.874 42.510 0.017 0.000 1.944 6 c HN 0.636 nan 8.230 nan 0.000 0.509 7 E N 0.834 121.038 120.200 0.007 0.000 2.106 7 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 7 E C 2.052 178.705 176.600 0.089 0.000 0.984 7 E CA 0.910 57.353 56.400 0.072 0.000 0.806 7 E CB -0.125 29.641 29.700 0.111 0.000 0.750 7 E HN 0.546 nan 8.360 nan 0.000 0.458 8 L N 0.976 122.179 121.223 -0.034 0.000 2.017 8 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 8 L C 2.349 179.109 176.870 -0.183 0.000 1.073 8 L CA 2.254 56.919 54.840 -0.293 0.000 0.745 8 L CB -0.712 41.005 42.059 -0.570 0.000 0.894 8 L HN 0.155 nan 8.230 nan 0.000 0.432 9 A N -0.436 122.318 122.820 -0.110 0.000 1.917 9 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 9 A C 2.438 180.009 177.584 -0.022 0.000 1.182 9 A CA 2.157 54.174 52.037 -0.033 0.000 0.633 9 A CB -1.267 17.745 19.000 0.020 0.000 0.819 9 A HN 0.617 nan 8.150 nan 0.000 0.448 10 A N -0.438 122.376 122.820 -0.010 0.000 1.898 10 A HA 0.233 4.553 4.320 -0.001 0.000 0.216 10 A C 2.498 180.076 177.584 -0.010 0.000 1.181 10 A CA 1.917 53.952 52.037 -0.004 0.000 0.620 10 A CB -0.952 18.054 19.000 0.010 0.000 0.819 10 A HN 1.054 nan 8.150 nan 0.000 0.442 11 A N -0.510 122.313 122.820 0.006 0.000 1.902 11 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 11 A C 2.243 179.863 177.584 0.061 0.000 1.181 11 A CA 1.763 53.829 52.037 0.048 0.000 0.623 11 A CB -0.520 18.530 19.000 0.082 0.000 0.818 11 A HN 0.518 nan 8.150 nan 0.000 0.443 12 M N -1.001 118.576 119.600 -0.038 0.000 2.229 12 M HA -0.107 4.373 4.480 -0.001 0.000 0.264 12 M C 2.211 178.460 176.300 -0.085 0.000 1.063 12 M CA 1.724 56.969 55.300 -0.092 0.000 1.114 12 M CB -0.216 32.284 32.600 -0.166 0.000 1.387 12 M HN 0.461 nan 8.290 nan 0.000 0.420 13 K N 0.481 120.848 120.400 -0.054 0.000 2.148 13 K HA -0.130 4.190 4.320 -0.001 0.000 0.204 13 K C 1.954 178.511 176.600 -0.071 0.000 1.050 13 K CA 1.178 57.436 56.287 -0.049 0.000 0.942 13 K CB 0.120 32.608 32.500 -0.020 0.000 0.724 13 K HN 0.202 nan 8.250 nan 0.000 0.446 14 R N -0.680 119.759 120.500 -0.101 0.000 2.081 14 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 14 R C 1.458 177.593 176.300 -0.275 0.000 1.131 14 R CA 1.734 57.721 56.100 -0.190 0.000 0.960 14 R CB -0.223 29.930 30.300 -0.246 0.000 0.856 14 R HN 0.377 nan 8.270 nan 0.000 0.436 15 H N -1.378 117.614 119.070 -0.130 0.000 2.547 15 H HA 0.159 4.714 4.556 -0.001 0.000 0.274 15 H C 0.846 176.051 175.328 -0.204 0.000 1.024 15 H CA 0.397 56.343 56.048 -0.170 0.000 1.155 15 H CB 0.602 30.232 29.762 -0.219 0.000 1.344 15 H HN 0.482 nan 8.280 nan 0.000 0.598 16 G N 0.491 109.244 108.800 -0.079 0.000 2.136 16 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.242 16 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.242 16 G C 0.871 175.694 174.900 -0.128 0.000 0.989 16 G CA 0.332 45.386 45.100 -0.076 0.000 0.682 16 G HN 0.442 nan 8.290 nan 0.000 0.522 17 L N 0.125 121.194 121.223 -0.257 0.000 2.558 17 L HA 0.158 4.498 4.340 -0.001 0.000 0.225 17 L C 1.212 178.022 176.870 -0.101 0.000 1.128 17 L CA 0.147 54.730 54.840 -0.429 0.000 0.868 17 L CB -0.004 41.488 42.059 -0.945 0.000 1.006 17 L HN 0.216 nan 8.230 nan 0.000 0.454 18 D N 1.630 122.042 120.400 0.021 0.000 2.402 18 D HA -0.088 4.551 4.640 -0.001 0.000 0.268 18 D C 0.631 177.046 176.300 0.192 0.000 1.294 18 D CA 0.619 54.700 54.000 0.134 0.000 0.945 18 D CB 0.091 40.946 40.800 0.092 0.000 1.112 18 D HN 0.119 nan 8.370 nan 0.000 0.517 19 N N 2.141 120.999 118.700 0.263 0.000 2.878 19 N HA -0.305 4.435 4.740 -0.001 0.000 0.247 19 N C -0.567 175.077 175.510 0.225 0.000 1.021 19 N CA 0.395 53.572 53.050 0.210 0.000 0.873 19 N CB -1.848 36.706 38.487 0.111 0.000 1.128 19 N HN 0.550 nan 8.380 nan 0.000 0.571 20 Y N 2.679 123.103 120.300 0.206 0.000 2.402 20 Y HA 0.242 4.791 4.550 -0.001 0.000 0.333 20 Y C 1.194 177.286 175.900 0.320 0.000 1.076 20 Y CA 0.043 58.246 58.100 0.171 0.000 1.299 20 Y CB 0.572 39.076 38.460 0.073 0.000 1.197 20 Y HN 0.020 nan 8.280 nan 0.000 0.517 21 R N 4.551 124.907 120.500 -0.241 0.000 3.333 21 R HA -0.202 4.137 4.340 -0.001 0.000 0.256 21 R C 0.953 177.247 176.300 -0.011 0.000 1.010 21 R CA 0.938 56.912 56.100 -0.209 0.000 0.680 21 R CB -1.931 28.416 30.300 0.079 0.000 1.102 21 R HN 1.470 nan 8.270 nan 0.000 0.440 22 G N -1.758 107.027 108.800 -0.024 0.000 2.184 22 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.264 22 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.264 22 G C -0.242 174.557 174.900 -0.168 0.000 0.975 22 G CA 0.620 45.644 45.100 -0.127 0.000 0.642 22 G HN 0.403 nan 8.290 nan 0.000 0.536 23 Y N 1.864 122.241 120.300 0.128 0.000 2.331 23 Y HA 0.573 5.122 4.550 -0.000 0.000 0.338 23 Y C 1.027 177.060 175.900 0.221 0.000 0.992 23 Y CA -0.390 57.749 58.100 0.065 0.000 1.121 23 Y CB 1.635 40.021 38.460 -0.123 0.000 1.184 23 Y HN 0.375 nan 8.280 nan 0.000 0.469 24 S N 2.688 118.525 115.700 0.228 0.000 2.600 24 S HA 0.036 4.505 4.470 -0.001 0.000 0.265 24 S C 1.230 176.032 174.600 0.337 0.000 1.325 24 S CA -0.697 57.650 58.200 0.245 0.000 1.002 24 S CB 0.727 64.024 63.200 0.161 0.000 0.921 24 S HN 0.797 nan 8.310 nan 0.000 0.554 25 L N 2.865 124.274 121.223 0.309 0.000 2.034 25 L HA -0.052 4.288 4.340 -0.001 0.000 0.217 25 L C 2.505 179.564 176.870 0.315 0.000 1.077 25 L CA 2.741 57.784 54.840 0.338 0.000 0.769 25 L CB -1.551 40.624 42.059 0.194 0.000 0.890 25 L HN 1.020 nan 8.230 nan 0.000 0.435 26 G N -0.840 108.112 108.800 0.253 0.000 2.503 26 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.221 26 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.221 26 G C 1.505 176.533 174.900 0.214 0.000 1.131 26 G CA 1.073 46.343 45.100 0.284 0.000 0.756 26 G HN 0.535 nan 8.290 nan 0.000 0.572 27 N N 0.372 119.168 118.700 0.161 0.000 2.069 27 N HA -0.138 4.602 4.740 -0.001 0.000 0.191 27 N C 2.008 177.399 175.510 -0.198 0.000 1.031 27 N CA 1.566 54.636 53.050 0.033 0.000 0.852 27 N CB -0.380 38.052 38.487 -0.091 0.000 1.018 27 N HN 0.639 nan 8.380 nan 0.000 0.423 28 W N 0.926 122.173 121.300 -0.088 0.000 2.388 28 W HA 0.008 4.668 4.660 -0.001 0.000 0.294 28 W C 2.350 178.750 176.519 -0.200 0.000 1.212 28 W CA -0.050 57.153 57.345 -0.238 0.000 1.271 28 W CB -0.727 28.597 29.460 -0.227 0.000 1.126 28 W HN -0.180 nan 8.180 nan 0.000 0.535 29 V N -0.437 119.535 119.914 0.096 0.000 2.379 29 V HA -0.303 3.817 4.120 -0.001 0.000 0.245 29 V C 2.274 178.263 176.094 -0.175 0.000 1.044 29 V CA 1.650 63.971 62.300 0.035 0.000 1.036 29 V CB -1.108 30.798 31.823 0.139 0.000 0.664 29 V HN 0.405 nan 8.190 nan 0.000 0.453 30 c N 0.536 118.862 118.600 -0.457 0.000 2.376 30 c HA -0.275 4.295 4.570 -0.001 0.000 0.275 30 c C 3.099 176.968 174.090 -0.368 0.000 1.200 30 c CA 1.411 57.244 56.329 -0.826 0.000 1.756 30 c CB -1.224 40.897 42.510 -0.649 0.000 2.050 30 c HN 0.602 nan 8.230 nan 0.000 0.460 31 A N 0.027 122.770 122.820 -0.128 0.000 1.877 31 A HA 0.067 4.387 4.320 -0.001 0.000 0.216 31 A C 2.462 179.946 177.584 -0.165 0.000 1.186 31 A CA 2.469 54.444 52.037 -0.103 0.000 0.620 31 A CB -1.207 17.562 19.000 -0.386 0.000 0.822 31 A HN 0.907 nan 8.150 nan 0.000 0.443 32 A N -0.318 122.397 122.820 -0.175 0.000 1.933 32 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 32 A C 2.057 179.463 177.584 -0.297 0.000 1.175 32 A CA 2.338 54.311 52.037 -0.107 0.000 0.628 32 A CB -0.397 18.632 19.000 0.048 0.000 0.814 32 A HN 0.459 nan 8.150 nan 0.000 0.444 33 K N -0.492 119.539 120.400 -0.614 0.000 2.032 33 K HA -0.104 4.216 4.320 -0.001 0.000 0.209 33 K C 1.230 177.313 176.600 -0.862 0.000 1.048 33 K CA 1.895 57.476 56.287 -1.176 0.000 0.927 33 K CB -0.599 30.955 32.500 -1.576 0.000 0.712 33 K HN 0.396 nan 8.250 nan 0.000 0.441 34 F N 0.828 120.577 119.950 -0.334 0.000 2.664 34 F HA 0.154 4.681 4.527 -0.001 0.000 0.296 34 F C 2.031 177.769 175.800 -0.103 0.000 1.125 34 F CA 0.432 58.322 58.000 -0.183 0.000 1.444 34 F CB 0.033 38.944 39.000 -0.147 0.000 1.114 34 F HN 0.045 nan 8.300 nan 0.000 0.576 35 E N -0.223 119.991 120.200 0.024 0.000 2.122 35 E HA -0.048 4.302 4.350 -0.001 0.000 0.190 35 E C 1.885 178.500 176.600 0.025 0.000 0.977 35 E CA 1.502 57.947 56.400 0.076 0.000 0.820 35 E CB -0.215 29.548 29.700 0.106 0.000 0.770 35 E HN 0.382 nan 8.360 nan 0.000 0.462 36 S N -0.495 115.184 115.700 -0.034 0.000 2.787 36 S HA 0.112 4.582 4.470 -0.001 0.000 0.255 36 S C 0.463 175.023 174.600 -0.068 0.000 1.051 36 S CA -0.087 58.102 58.200 -0.018 0.000 1.124 36 S CB 0.244 63.463 63.200 0.030 0.000 1.104 36 S HN 0.031 nan 8.310 nan 0.000 0.623 37 N N 1.215 119.791 118.700 -0.208 0.000 2.735 37 N HA -0.218 4.522 4.740 -0.001 0.000 0.248 37 N C -0.461 174.968 175.510 -0.134 0.000 1.083 37 N CA 0.949 53.821 53.050 -0.296 0.000 0.703 37 N CB -2.301 36.112 38.487 -0.124 0.000 1.005 37 N HN 0.611 nan 8.380 nan 0.000 0.550 38 F N -3.834 116.095 119.950 -0.036 0.000 2.914 38 F HA -0.267 4.260 4.527 -0.001 0.000 0.304 38 F C 0.822 176.682 175.800 0.100 0.000 0.712 38 F CA 0.651 58.667 58.000 0.027 0.000 1.211 38 F CB -2.118 36.921 39.000 0.065 0.000 1.515 38 F HN 0.370 nan 8.300 nan 0.000 0.350 39 N N 0.993 119.813 118.700 0.200 0.000 2.437 39 N HA 0.298 5.037 4.740 -0.001 0.000 0.259 39 N C 1.167 176.764 175.510 0.145 0.000 0.983 39 N CA 0.581 53.724 53.050 0.156 0.000 0.937 39 N CB 1.293 39.840 38.487 0.099 0.000 1.122 39 N HN 0.214 nan 8.380 nan 0.000 0.499 40 T N 0.537 115.194 114.554 0.170 0.000 2.962 40 T HA -0.075 4.275 4.350 -0.001 0.000 0.270 40 T C 0.856 175.626 174.700 0.117 0.000 1.088 40 T CA 1.100 63.290 62.100 0.151 0.000 1.127 40 T CB 0.037 69.018 68.868 0.187 0.000 0.883 40 T HN 0.436 nan 8.240 nan 0.000 0.493 41 Q N 0.706 120.564 119.800 0.098 0.000 2.247 41 Q HA 0.473 4.813 4.340 -0.001 0.000 0.204 41 Q C 0.693 176.738 176.000 0.074 0.000 0.872 41 Q CA -0.022 55.833 55.803 0.086 0.000 0.951 41 Q CB 0.443 29.221 28.738 0.067 0.000 1.099 41 Q HN 0.725 nan 8.270 nan 0.000 0.501 42 A N 2.045 124.907 122.820 0.071 0.000 2.580 42 A HA 0.195 4.514 4.320 -0.001 0.000 0.244 42 A C 0.408 178.008 177.584 0.027 0.000 1.045 42 A CA 0.585 52.652 52.037 0.050 0.000 0.761 42 A CB -0.151 18.879 19.000 0.050 0.000 0.962 42 A HN 0.232 nan 8.150 nan 0.000 0.512 43 T N 0.366 114.917 114.554 -0.004 0.000 2.912 43 T HA 0.617 4.967 4.350 -0.001 0.000 0.299 43 T C -0.802 173.841 174.700 -0.095 0.000 1.052 43 T CA -0.909 61.143 62.100 -0.080 0.000 0.996 43 T CB 1.622 70.404 68.868 -0.144 0.000 1.070 43 T HN 0.672 nan 8.240 nan 0.000 0.465 44 N N 1.105 119.730 118.700 -0.125 0.000 2.480 44 N HA 0.338 5.078 4.740 -0.001 0.000 0.289 44 N C -0.884 174.563 175.510 -0.104 0.000 1.073 44 N CA -0.719 52.285 53.050 -0.077 0.000 0.885 44 N CB 1.268 39.735 38.487 -0.034 0.000 1.421 44 N HN 0.477 nan 8.380 nan 0.000 0.503 45 R N 2.437 122.894 120.500 -0.071 0.000 2.404 45 R HA 0.332 4.672 4.340 -0.001 0.000 0.291 45 R C -0.459 175.820 176.300 -0.035 0.000 1.025 45 R CA -0.573 55.487 56.100 -0.068 0.000 0.991 45 R CB 0.097 30.370 30.300 -0.044 0.000 1.053 45 R HN 0.653 nan 8.270 nan 0.000 0.479 46 N N 0.043 118.727 118.700 -0.026 0.000 2.514 46 N HA 0.004 4.744 4.740 -0.001 0.000 0.277 46 N C 1.297 176.802 175.510 -0.007 0.000 1.126 46 N CA -0.097 52.946 53.050 -0.012 0.000 0.978 46 N CB 1.121 39.607 38.487 -0.001 0.000 1.106 46 N HN 0.568 nan 8.380 nan 0.000 0.461 47 T N -1.857 112.695 114.554 -0.003 0.000 2.849 47 T HA -0.226 4.123 4.350 -0.001 0.000 0.270 47 T C 1.134 175.832 174.700 -0.003 0.000 1.066 47 T CA 1.309 63.407 62.100 -0.002 0.000 1.130 47 T CB -0.282 68.586 68.868 -0.000 0.000 0.864 47 T HN 0.668 nan 8.240 nan 0.000 0.481 48 D N 1.017 121.416 120.400 -0.002 0.000 2.352 48 D HA 0.201 4.840 4.640 -0.001 0.000 0.232 48 D C 1.641 177.936 176.300 -0.009 0.000 1.055 48 D CA 0.638 54.635 54.000 -0.005 0.000 0.891 48 D CB -0.828 39.971 40.800 -0.003 0.000 0.897 48 D HN 0.669 nan 8.370 nan 0.000 0.529 49 G N -0.117 108.678 108.800 -0.009 0.000 2.199 49 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.254 49 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.254 49 G C 0.456 175.353 174.900 -0.004 0.000 0.982 49 G CA 0.501 45.596 45.100 -0.008 0.000 0.632 49 G HN 0.821 nan 8.290 nan 0.000 0.529 50 S N -0.751 114.947 115.700 -0.003 0.000 2.730 50 S HA 0.841 5.311 4.470 -0.001 0.000 0.284 50 S C -0.159 174.438 174.600 -0.005 0.000 1.153 50 S CA 0.373 58.577 58.200 0.008 0.000 0.995 50 S CB 2.331 65.543 63.200 0.021 0.000 1.058 50 S HN 0.640 nan 8.310 nan 0.000 0.552 51 T N 1.197 115.740 114.554 -0.019 0.000 2.893 51 T HA 0.468 4.818 4.350 -0.001 0.000 0.293 51 T C -1.700 172.892 174.700 -0.181 0.000 1.027 51 T CA -0.696 61.292 62.100 -0.185 0.000 0.988 51 T CB 1.375 70.006 68.868 -0.395 0.000 1.043 51 T HN 0.604 nan 8.240 nan 0.000 0.461 52 D N 1.861 122.134 120.400 -0.211 0.000 2.232 52 D HA 0.338 4.977 4.640 -0.001 0.000 0.242 52 D C -0.897 175.295 176.300 -0.180 0.000 1.093 52 D CA -0.002 53.959 54.000 -0.065 0.000 0.845 52 D CB 1.035 41.841 40.800 0.011 0.000 1.124 52 D HN 0.418 nan 8.370 nan 0.000 0.467 53 Y N 0.570 120.921 120.300 0.085 0.000 2.341 53 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 53 Y C 1.206 177.152 175.900 0.077 0.000 0.965 53 Y CA -0.319 57.827 58.100 0.075 0.000 1.108 53 Y CB 1.962 40.464 38.460 0.071 0.000 1.180 53 Y HN 0.649 nan 8.280 nan 0.000 0.458 54 G N 2.022 110.938 108.800 0.195 0.000 2.725 54 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.220 54 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.220 54 G C 0.590 175.559 174.900 0.115 0.000 1.357 54 G CA -0.160 45.030 45.100 0.150 0.000 0.866 54 G HN 0.835 nan 8.290 nan 0.000 0.548 55 I N -0.326 120.299 120.570 0.092 0.000 2.335 55 I HA -0.012 4.158 4.170 -0.001 0.000 0.251 55 I C 1.929 178.072 176.117 0.043 0.000 1.129 55 I CA 1.588 62.924 61.300 0.060 0.000 1.402 55 I CB -0.135 37.880 38.000 0.026 0.000 1.069 55 I HN 0.379 nan 8.210 nan 0.000 0.424 56 L N 0.368 121.640 121.223 0.082 0.000 2.959 56 L HA 0.201 4.541 4.340 -0.001 0.000 0.259 56 L C -0.037 177.014 176.870 0.301 0.000 1.185 56 L CA -0.160 54.756 54.840 0.127 0.000 0.998 56 L CB 0.225 42.355 42.059 0.118 0.000 1.337 56 L HN 0.202 nan 8.230 nan 0.000 0.555 57 Q N 1.254 121.181 119.800 0.212 0.000 2.447 57 Q HA -0.181 4.158 4.340 -0.001 0.000 0.348 57 Q C -0.259 175.867 176.000 0.210 0.000 1.421 57 Q CA 0.992 56.911 55.803 0.194 0.000 0.978 57 Q CB -1.488 27.350 28.738 0.166 0.000 1.191 57 Q HN 0.509 nan 8.270 nan 0.000 0.371 58 I N 1.283 121.985 120.570 0.220 0.000 2.371 58 I HA 0.122 4.292 4.170 -0.001 0.000 0.290 58 I C 1.110 177.383 176.117 0.260 0.000 1.028 58 I CA -0.220 61.178 61.300 0.163 0.000 1.345 58 I CB 0.840 38.926 38.000 0.143 0.000 1.407 58 I HN 0.186 nan 8.210 nan 0.000 0.501 59 N N 3.855 122.723 118.700 0.281 0.000 2.529 59 N HA 0.018 4.758 4.740 -0.001 0.000 0.278 59 N C 0.915 176.651 175.510 0.376 0.000 1.146 59 N CA -0.001 53.235 53.050 0.311 0.000 0.980 59 N CB 1.421 40.050 38.487 0.236 0.000 1.124 59 N HN 0.688 nan 8.380 nan 0.000 0.458 60 S N 3.562 119.441 115.700 0.298 0.000 2.562 60 S HA 0.044 4.514 4.470 -0.001 0.000 0.221 60 S C 1.517 176.158 174.600 0.070 0.000 0.975 60 S CA 0.070 58.402 58.200 0.221 0.000 0.918 60 S CB 0.066 63.431 63.200 0.276 0.000 0.772 60 S HN 0.589 nan 8.310 nan 0.000 0.531 61 R N -0.079 120.437 120.500 0.027 0.000 2.083 61 R HA -0.054 4.285 4.340 -0.001 0.000 0.237 61 R C 1.436 177.504 176.300 -0.386 0.000 1.137 61 R CA 2.075 58.054 56.100 -0.202 0.000 0.951 61 R CB -0.254 29.922 30.300 -0.205 0.000 0.851 61 R HN 0.591 nan 8.270 nan 0.000 0.434 62 W N -2.166 118.953 121.300 -0.302 0.000 2.842 62 W HA 0.118 4.778 4.660 -0.000 0.000 0.267 62 W C 1.182 177.366 176.519 -0.559 0.000 1.219 62 W CA -0.643 56.354 57.345 -0.580 0.000 1.458 62 W CB 0.003 28.800 29.460 -1.105 0.000 1.006 62 W HN 0.055 nan 8.180 nan 0.000 0.603 63 W N -0.136 121.272 121.300 0.181 0.000 3.114 63 W HA 0.251 4.910 4.660 -0.000 0.000 0.279 63 W C 0.746 177.296 176.519 0.053 0.000 1.277 63 W CA -0.194 57.219 57.345 0.113 0.000 1.630 63 W CB -0.278 29.233 29.460 0.086 0.000 1.087 63 W HN -0.304 nan 8.180 nan 0.000 0.637 64 c N -1.148 117.556 118.600 0.173 0.000 3.236 64 c HA 0.614 5.184 4.570 -0.001 0.000 0.312 64 c C -0.557 173.538 174.090 0.008 0.000 1.374 64 c CA -1.351 55.020 56.329 0.070 0.000 1.455 64 c CB 1.132 43.652 42.510 0.015 0.000 1.834 64 c HN 0.120 nan 8.230 nan 0.000 0.460 65 N N 0.968 119.652 118.700 -0.026 0.000 2.425 65 N HA 0.348 5.087 4.740 -0.001 0.000 0.268 65 N C 0.154 175.632 175.510 -0.054 0.000 0.991 65 N CA -0.159 52.870 53.050 -0.035 0.000 0.931 65 N CB 1.111 39.582 38.487 -0.027 0.000 1.130 65 N HN 0.871 nan 8.380 nan 0.000 0.493 66 D N 2.430 122.809 120.400 -0.035 0.000 2.349 66 D HA 0.169 4.809 4.640 -0.001 0.000 0.214 66 D C 1.041 177.335 176.300 -0.010 0.000 1.063 66 D CA 0.368 54.358 54.000 -0.016 0.000 0.847 66 D CB -0.391 40.432 40.800 0.038 0.000 0.933 66 D HN 0.719 nan 8.370 nan 0.000 0.513 67 G N 0.798 109.587 108.800 -0.019 0.000 2.159 67 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.256 67 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.256 67 G C 1.193 176.082 174.900 -0.017 0.000 0.977 67 G CA 0.249 45.339 45.100 -0.017 0.000 0.652 67 G HN 0.431 nan 8.290 nan 0.000 0.531 68 R N 0.056 120.544 120.500 -0.020 0.000 2.312 68 R HA 0.311 4.651 4.340 -0.001 0.000 0.205 68 R C 0.824 177.101 176.300 -0.038 0.000 0.904 68 R CA 1.307 57.392 56.100 -0.025 0.000 1.052 68 R CB 0.456 30.743 30.300 -0.023 0.000 1.014 68 R HN 0.597 nan 8.270 nan 0.000 0.503 69 T N -1.655 112.872 114.554 -0.046 0.000 3.824 69 T HA 0.195 4.545 4.350 -0.001 0.000 0.232 69 T C -2.896 171.770 174.700 -0.058 0.000 0.927 69 T CA -1.517 60.549 62.100 -0.056 0.000 1.620 69 T CB 1.041 69.862 68.868 -0.080 0.000 0.762 69 T HN -0.179 nan 8.240 nan 0.000 0.619 70 P HA 0.421 nan 4.420 nan 0.000 0.271 70 P C 1.148 178.429 177.300 -0.033 0.000 1.216 70 P CA 0.954 64.035 63.100 -0.032 0.000 0.776 70 P CB 0.570 32.257 31.700 -0.023 0.000 0.881 71 G N 0.417 109.200 108.800 -0.028 0.000 2.143 71 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.249 71 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.249 71 G C 0.114 174.995 174.900 -0.032 0.000 0.981 71 G CA 0.295 45.380 45.100 -0.024 0.000 0.665 71 G HN 0.872 nan 8.290 nan 0.000 0.528 72 S N -1.211 114.461 115.700 -0.047 0.000 2.549 72 S HA 0.781 5.250 4.470 -0.001 0.000 0.280 72 S C 1.152 175.703 174.600 -0.081 0.000 1.109 72 S CA 0.599 58.761 58.200 -0.064 0.000 0.905 72 S CB 1.279 64.420 63.200 -0.099 0.000 1.081 72 S HN 0.873 nan 8.310 nan 0.000 0.477 73 R N 1.782 122.233 120.500 -0.081 0.000 3.793 73 R HA -0.284 4.056 4.340 -0.001 0.000 0.464 73 R C -0.160 176.124 176.300 -0.026 0.000 0.241 73 R CA 1.405 57.461 56.100 -0.074 0.000 1.464 73 R CB -1.400 28.742 30.300 -0.263 0.000 0.954 73 R HN 0.971 nan 8.270 nan 0.000 0.583 74 N N 0.876 119.559 118.700 -0.029 0.000 2.725 74 N HA -0.183 4.556 4.740 -0.001 0.000 0.251 74 N C 0.525 176.070 175.510 0.059 0.000 1.031 74 N CA 1.196 54.257 53.050 0.019 0.000 0.720 74 N CB -0.875 37.616 38.487 0.006 0.000 0.930 74 N HN 0.423 nan 8.380 nan 0.000 0.543 75 L N -1.538 119.731 121.223 0.077 0.000 2.129 75 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 75 L C 2.118 179.111 176.870 0.204 0.000 1.087 75 L CA 1.674 56.590 54.840 0.126 0.000 0.757 75 L CB -0.424 41.679 42.059 0.074 0.000 0.896 75 L HN 0.484 nan 8.230 nan 0.000 0.434 76 c N -0.814 117.929 118.600 0.238 0.000 2.697 76 c HA 0.094 4.663 4.570 -0.001 0.000 0.267 76 c C 1.389 175.539 174.090 0.100 0.000 1.278 76 c CA -0.381 56.058 56.329 0.183 0.000 1.708 76 c CB -1.732 40.888 42.510 0.182 0.000 1.860 76 c HN 0.720 nan 8.230 nan 0.000 0.589 77 N N 1.294 120.044 118.700 0.082 0.000 2.756 77 N HA -0.187 4.553 4.740 -0.001 0.000 0.248 77 N C -0.576 174.951 175.510 0.028 0.000 1.062 77 N CA 0.848 53.925 53.050 0.045 0.000 0.696 77 N CB -0.979 37.532 38.487 0.040 0.000 0.946 77 N HN 0.761 nan 8.380 nan 0.000 0.548 78 I N -3.955 116.629 120.570 0.024 0.000 3.093 78 I HA 0.618 4.788 4.170 -0.001 0.000 0.308 78 I C -2.847 173.260 176.117 -0.017 0.000 1.303 78 I CA -2.218 59.084 61.300 0.003 0.000 0.975 78 I CB 2.079 40.081 38.000 0.003 0.000 1.286 78 I HN -0.238 nan 8.210 nan 0.000 0.459 79 P HA 0.171 nan 4.420 nan 0.000 0.275 79 P C 0.466 177.689 177.300 -0.128 0.000 1.227 79 P CA -0.177 62.883 63.100 -0.067 0.000 0.781 79 P CB 1.055 32.722 31.700 -0.055 0.000 0.906 80 c N 1.682 120.147 118.600 -0.225 0.000 2.411 80 c HA -0.133 4.436 4.570 -0.001 0.000 0.279 80 c C 2.867 176.664 174.090 -0.488 0.000 1.288 80 c CA 1.886 57.917 56.329 -0.498 0.000 1.764 80 c CB -1.835 40.215 42.510 -0.767 0.000 1.974 80 c HN 0.713 nan 8.230 nan 0.000 0.498 81 S N 1.511 117.046 115.700 -0.275 0.000 2.442 81 S HA -0.054 4.415 4.470 -0.001 0.000 0.236 81 S C 1.827 176.389 174.600 -0.063 0.000 1.007 81 S CA 1.224 59.358 58.200 -0.110 0.000 0.965 81 S CB -0.408 62.761 63.200 -0.052 0.000 0.773 81 S HN 0.636 nan 8.310 nan 0.000 0.504 82 A N 1.601 124.376 122.820 -0.075 0.000 2.121 82 A HA 0.283 4.602 4.320 -0.001 0.000 0.218 82 A C 2.036 179.608 177.584 -0.021 0.000 1.154 82 A CA 0.779 52.793 52.037 -0.037 0.000 0.679 82 A CB -0.677 18.302 19.000 -0.034 0.000 0.795 82 A HN 0.593 nan 8.150 nan 0.000 0.458 83 L N -0.820 120.383 121.223 -0.034 0.000 2.610 83 L HA 0.089 4.429 4.340 -0.001 0.000 0.232 83 L C 1.352 178.266 176.870 0.072 0.000 1.149 83 L CA 0.196 55.052 54.840 0.027 0.000 0.872 83 L CB -0.170 41.917 42.059 0.047 0.000 0.992 83 L HN 0.350 nan 8.230 nan 0.000 0.447 84 L N -1.730 119.534 121.223 0.068 0.000 2.693 84 L HA 0.154 4.494 4.340 -0.001 0.000 0.235 84 L C 1.270 178.182 176.870 0.070 0.000 1.127 84 L CA -0.128 54.769 54.840 0.095 0.000 0.914 84 L CB 0.398 42.523 42.059 0.111 0.000 1.193 84 L HN 0.065 nan 8.230 nan 0.000 0.502 85 S N -0.724 115.007 115.700 0.051 0.000 2.572 85 S HA 0.042 4.512 4.470 -0.001 0.000 0.279 85 S C 1.390 176.032 174.600 0.069 0.000 1.341 85 S CA -0.202 58.025 58.200 0.045 0.000 1.043 85 S CB 1.339 64.555 63.200 0.027 0.000 0.887 85 S HN 0.154 nan 8.310 nan 0.000 0.516 86 S N 1.659 117.395 115.700 0.059 0.000 2.515 86 S HA -0.003 4.467 4.470 -0.001 0.000 0.231 86 S C 0.313 174.979 174.600 0.110 0.000 0.987 86 S CA 0.277 58.521 58.200 0.074 0.000 0.936 86 S CB -0.243 62.963 63.200 0.009 0.000 0.766 86 S HN 0.810 nan 8.310 nan 0.000 0.528 87 D N 1.627 122.076 120.400 0.082 0.000 2.316 87 D HA 0.090 4.730 4.640 -0.001 0.000 0.245 87 D C 1.068 177.396 176.300 0.048 0.000 1.171 87 D CA -0.450 53.598 54.000 0.079 0.000 0.856 87 D CB 0.517 41.344 40.800 0.045 0.000 1.090 87 D HN 0.334 nan 8.370 nan 0.000 0.476 88 I N 1.180 121.759 120.570 0.015 0.000 3.564 88 I HA -0.049 4.121 4.170 -0.001 0.000 0.294 88 I C 1.217 177.167 176.117 -0.278 0.000 1.289 88 I CA -0.002 61.215 61.300 -0.138 0.000 1.325 88 I CB -0.181 37.720 38.000 -0.165 0.000 1.039 88 I HN 0.129 nan 8.210 nan 0.000 0.474 89 T N 1.999 116.394 114.554 -0.265 0.000 2.649 89 T HA -0.294 4.056 4.350 -0.001 0.000 0.268 89 T C 2.072 176.620 174.700 -0.253 0.000 1.036 89 T CA 2.331 64.226 62.100 -0.341 0.000 1.157 89 T CB -0.388 68.421 68.868 -0.100 0.000 0.861 89 T HN 0.678 nan 8.240 nan 0.000 0.445 90 A N 0.914 123.651 122.820 -0.139 0.000 1.898 90 A HA -0.053 4.267 4.320 -0.001 0.000 0.216 90 A C 2.635 180.159 177.584 -0.100 0.000 1.181 90 A CA 1.895 53.876 52.037 -0.093 0.000 0.620 90 A CB -0.778 18.193 19.000 -0.048 0.000 0.819 90 A HN 0.448 nan 8.150 nan 0.000 0.442 91 S N -0.396 115.237 115.700 -0.110 0.000 2.368 91 S HA -0.127 4.342 4.470 -0.001 0.000 0.225 91 S C 1.897 176.403 174.600 -0.158 0.000 1.030 91 S CA 1.458 59.605 58.200 -0.088 0.000 0.999 91 S CB -0.433 62.726 63.200 -0.069 0.000 0.844 91 S HN 0.336 nan 8.310 nan 0.000 0.459 92 V N 2.903 122.645 119.914 -0.286 0.000 2.358 92 V HA -0.145 3.975 4.120 -0.001 0.000 0.246 92 V C 2.140 178.040 176.094 -0.324 0.000 1.047 92 V CA 1.480 63.555 62.300 -0.375 0.000 1.035 92 V CB -0.718 30.790 31.823 -0.525 0.000 0.658 92 V HN 0.423 nan 8.190 nan 0.000 0.452 93 N N -0.716 117.834 118.700 -0.250 0.000 2.223 93 N HA -0.167 4.573 4.740 -0.001 0.000 0.185 93 N C 1.830 177.264 175.510 -0.127 0.000 1.016 93 N CA 1.651 54.593 53.050 -0.180 0.000 0.863 93 N CB -0.685 37.730 38.487 -0.121 0.000 0.983 93 N HN 0.545 nan 8.380 nan 0.000 0.429 94 c N 0.883 119.427 118.600 -0.093 0.000 2.446 94 c HA 0.137 4.707 4.570 -0.001 0.000 0.277 94 c C 2.766 176.796 174.090 -0.100 0.000 1.275 94 c CA 0.937 57.231 56.329 -0.059 0.000 1.727 94 c CB -1.182 41.320 42.510 -0.014 0.000 2.010 94 c HN 0.468 nan 8.230 nan 0.000 0.486 95 A N 0.133 122.917 122.820 -0.059 0.000 1.940 95 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 95 A C 2.186 179.808 177.584 0.064 0.000 1.176 95 A CA 1.872 53.971 52.037 0.102 0.000 0.631 95 A CB -0.572 18.473 19.000 0.076 0.000 0.814 95 A HN 0.769 nan 8.150 nan 0.000 0.446 96 K N -0.509 119.795 120.400 -0.159 0.000 2.365 96 K HA -0.033 4.287 4.320 -0.001 0.000 0.199 96 K C 1.841 178.482 176.600 0.068 0.000 1.045 96 K CA 1.050 57.252 56.287 -0.142 0.000 0.962 96 K CB -0.027 32.189 32.500 -0.473 0.000 0.759 96 K HN 0.454 nan 8.250 nan 0.000 0.469 97 K N 0.591 120.997 120.400 0.009 0.000 2.116 97 K HA 0.008 4.327 4.320 -0.001 0.000 0.203 97 K C 1.971 178.551 176.600 -0.034 0.000 1.052 97 K CA 0.851 57.171 56.287 0.054 0.000 0.952 97 K CB 0.029 32.589 32.500 0.100 0.000 0.729 97 K HN 0.067 nan 8.250 nan 0.000 0.446 98 I N 0.581 120.976 120.570 -0.291 0.000 2.179 98 I HA -0.246 3.924 4.170 -0.001 0.000 0.242 98 I C 2.266 178.289 176.117 -0.156 0.000 1.088 98 I CA 1.001 61.997 61.300 -0.506 0.000 1.357 98 I CB -0.230 37.192 38.000 -0.964 0.000 1.051 98 I HN -0.038 nan 8.210 nan 0.000 0.409 99 V N -0.268 119.709 119.914 0.105 0.000 3.141 99 V HA -0.124 3.996 4.120 -0.001 0.000 0.265 99 V C 1.907 178.100 176.094 0.164 0.000 1.126 99 V CA 1.628 64.038 62.300 0.183 0.000 1.141 99 V CB -0.049 32.009 31.823 0.391 0.000 0.743 99 V HN 0.330 nan 8.190 nan 0.000 0.492 100 S N -0.574 115.222 115.700 0.160 0.000 2.577 100 S HA 0.033 4.502 4.470 -0.001 0.000 0.219 100 S C 1.239 175.886 174.600 0.080 0.000 0.962 100 S CA 0.441 58.719 58.200 0.130 0.000 0.921 100 S CB 0.003 63.296 63.200 0.154 0.000 0.789 100 S HN 0.717 nan 8.310 nan 0.000 0.497 101 D N 0.857 121.295 120.400 0.063 0.000 2.340 101 D HA 0.187 4.827 4.640 -0.001 0.000 0.220 101 D C 1.378 177.690 176.300 0.020 0.000 1.039 101 D CA 0.820 54.854 54.000 0.057 0.000 0.866 101 D CB -0.042 40.832 40.800 0.123 0.000 0.913 101 D HN 0.415 nan 8.370 nan 0.000 0.523 102 G N 0.347 109.160 108.800 0.021 0.000 2.211 102 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.201 102 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.201 102 G C 0.926 175.833 174.900 0.012 0.000 0.997 102 G CA 0.109 45.216 45.100 0.013 0.000 0.652 102 G HN 0.293 nan 8.290 nan 0.000 0.500 103 N N 0.748 119.449 118.700 0.001 0.000 2.177 103 N HA 0.426 5.166 4.740 -0.001 0.000 0.218 103 N C 1.638 177.153 175.510 0.009 0.000 1.182 103 N CA 1.656 54.707 53.050 0.002 0.000 0.882 103 N CB 0.256 38.728 38.487 -0.025 0.000 1.052 103 N HN 1.344 nan 8.380 nan 0.000 0.519 104 G N 1.492 110.308 108.800 0.027 0.000 2.602 104 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.306 104 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.306 104 G C 0.868 175.616 174.900 -0.253 0.000 1.301 104 G CA 0.635 45.747 45.100 0.020 0.000 0.974 104 G HN 0.327 nan 8.290 nan 0.000 0.547 105 M N 1.477 120.684 119.600 -0.655 0.000 2.618 105 M HA 0.055 4.535 4.480 -0.001 0.000 0.240 105 M C 2.048 178.138 176.300 -0.350 0.000 1.123 105 M CA 0.337 55.121 55.300 -0.860 0.000 1.060 105 M CB -0.266 31.005 32.600 -2.214 0.000 1.535 105 M HN 0.472 nan 8.290 nan 0.000 0.507 106 N N 1.037 119.702 118.700 -0.059 0.000 2.430 106 N HA -0.102 4.638 4.740 -0.001 0.000 0.186 106 N C 1.525 177.073 175.510 0.063 0.000 1.032 106 N CA 1.147 54.305 53.050 0.180 0.000 0.893 106 N CB 0.002 38.596 38.487 0.178 0.000 0.957 106 N HN 0.355 nan 8.380 nan 0.000 0.442 107 A N -0.086 122.673 122.820 -0.102 0.000 2.172 107 A HA -0.079 4.241 4.320 -0.001 0.000 0.216 107 A C 0.504 177.837 177.584 -0.417 0.000 1.154 107 A CA 0.358 52.193 52.037 -0.336 0.000 0.701 107 A CB -0.123 18.479 19.000 -0.663 0.000 0.789 107 A HN 0.272 nan 8.150 nan 0.000 0.465 108 W N -0.248 121.025 121.300 -0.046 0.000 2.294 108 W HA 0.382 5.042 4.660 -0.001 0.000 0.314 108 W C 0.509 177.098 176.519 0.117 0.000 1.044 108 W CA -0.841 56.511 57.345 0.011 0.000 1.284 108 W CB 1.365 30.807 29.460 -0.031 0.000 1.231 108 W HN -0.072 nan 8.180 nan 0.000 0.419 109 V N 3.629 123.678 119.914 0.226 0.000 2.343 109 V HA -0.296 3.824 4.120 -0.001 0.000 0.247 109 V C 2.171 178.361 176.094 0.159 0.000 1.051 109 V CA 2.727 65.120 62.300 0.155 0.000 1.036 109 V CB -0.781 31.102 31.823 0.099 0.000 0.654 109 V HN 0.687 nan 8.190 nan 0.000 0.451 110 A N -1.418 121.513 122.820 0.185 0.000 2.016 110 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 110 A C 1.884 179.553 177.584 0.141 0.000 1.162 110 A CA 1.230 53.337 52.037 0.118 0.000 0.662 110 A CB -0.734 18.363 19.000 0.163 0.000 0.812 110 A HN 0.733 nan 8.150 nan 0.000 0.450 111 W N 1.671 122.988 121.300 0.028 0.000 2.333 111 W HA -0.273 4.387 4.660 -0.000 0.000 0.316 111 W C 2.441 178.939 176.519 -0.035 0.000 1.215 111 W CA 2.414 59.740 57.345 -0.032 0.000 1.278 111 W CB -0.203 29.216 29.460 -0.068 0.000 1.154 111 W HN 0.367 nan 8.180 nan 0.000 0.486 112 R N 0.297 120.894 120.500 0.162 0.000 2.120 112 R HA -0.166 4.173 4.340 -0.001 0.000 0.234 112 R C 1.550 177.727 176.300 -0.205 0.000 1.123 112 R CA 1.979 58.035 56.100 -0.074 0.000 0.975 112 R CB -0.929 29.485 30.300 0.191 0.000 0.866 112 R HN 0.170 nan 8.270 nan 0.000 0.446 113 N N -0.029 118.580 118.700 -0.152 0.000 2.333 113 N HA -0.016 4.724 4.740 -0.001 0.000 0.178 113 N C 1.141 176.490 175.510 -0.270 0.000 1.018 113 N CA 0.862 53.809 53.050 -0.172 0.000 0.882 113 N CB 0.146 38.561 38.487 -0.120 0.000 0.984 113 N HN 0.260 nan 8.380 nan 0.000 0.434 114 R N -1.143 119.132 120.500 -0.374 0.000 2.469 114 R HA 0.343 4.682 4.340 -0.001 0.000 0.250 114 R C 0.969 177.014 176.300 -0.425 0.000 0.909 114 R CA 0.104 55.899 56.100 -0.508 0.000 1.050 114 R CB -0.010 29.660 30.300 -1.050 0.000 1.256 114 R HN 0.200 nan 8.270 nan 0.000 0.550 115 c N 0.458 118.765 118.600 -0.488 0.000 2.735 115 c HA 0.244 4.814 4.570 -0.001 0.000 0.444 115 c C 1.160 174.870 174.090 -0.634 0.000 1.331 115 c CA -0.566 55.484 56.329 -0.466 0.000 2.225 115 c CB 0.482 42.629 42.510 -0.604 0.000 2.917 115 c HN 0.253 nan 8.230 nan 0.000 0.567 116 K N 1.323 121.072 120.400 -1.085 0.000 2.511 116 K HA 0.317 4.637 4.320 -0.001 0.000 0.280 116 K C 1.135 177.510 176.600 -0.375 0.000 1.008 116 K CA 1.390 57.117 56.287 -0.933 0.000 1.050 116 K CB -0.156 31.758 32.500 -0.976 0.000 0.889 116 K HN 0.627 nan 8.250 nan 0.000 0.484 117 G N 2.303 110.977 108.800 -0.209 0.000 2.175 117 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.244 117 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.244 117 G C 0.099 174.960 174.900 -0.066 0.000 0.982 117 G CA 0.501 45.536 45.100 -0.109 0.000 0.641 117 G HN 0.910 nan 8.290 nan 0.000 0.527 118 T N -2.318 112.201 114.554 -0.058 0.000 2.940 118 T HA 0.587 4.937 4.350 -0.001 0.000 0.288 118 T C -0.625 174.106 174.700 0.052 0.000 1.045 118 T CA 0.120 62.220 62.100 0.000 0.000 1.018 118 T CB 2.368 71.252 68.868 0.026 0.000 1.151 118 T HN 0.025 nan 8.240 nan 0.000 0.529 119 D N 1.622 122.057 120.400 0.059 0.000 2.470 119 D HA 0.149 4.789 4.640 -0.001 0.000 0.226 119 D C 1.618 177.988 176.300 0.118 0.000 1.196 119 D CA -0.576 53.466 54.000 0.071 0.000 0.979 119 D CB 0.158 40.976 40.800 0.030 0.000 1.059 119 D HN 0.525 nan 8.370 nan 0.000 0.515 120 V N 1.406 121.441 119.914 0.201 0.000 3.078 120 V HA -0.166 3.953 4.120 -0.001 0.000 0.265 120 V C 1.730 178.015 176.094 0.318 0.000 1.122 120 V CA 1.031 63.554 62.300 0.373 0.000 1.141 120 V CB -0.715 31.305 31.823 0.329 0.000 0.735 120 V HN 0.367 nan 8.190 nan 0.000 0.498 121 Q N 0.860 120.763 119.800 0.172 0.000 2.291 121 Q HA -0.001 4.339 4.340 -0.001 0.000 0.205 121 Q C 2.446 178.491 176.000 0.076 0.000 0.970 121 Q CA 1.441 57.317 55.803 0.122 0.000 0.876 121 Q CB -0.363 28.420 28.738 0.075 0.000 0.935 121 Q HN 0.797 nan 8.270 nan 0.000 0.455 122 A N 0.093 122.908 122.820 -0.009 0.000 2.024 122 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 122 A C 1.270 178.697 177.584 -0.261 0.000 1.164 122 A CA 1.022 52.951 52.037 -0.180 0.000 0.643 122 A CB -0.890 17.908 19.000 -0.337 0.000 0.806 122 A HN 0.541 nan 8.150 nan 0.000 0.451 123 W N 0.027 121.374 121.300 0.078 0.000 2.525 123 W HA 0.056 4.716 4.660 -0.000 0.000 0.259 123 W C 1.714 178.276 176.519 0.073 0.000 1.253 123 W CA 0.886 58.285 57.345 0.090 0.000 1.262 123 W CB -0.185 29.345 29.460 0.117 0.000 1.122 123 W HN 0.541 nan 8.180 nan 0.000 0.607 124 I N -2.031 118.652 120.570 0.189 0.000 4.018 124 I HA 0.299 4.469 4.170 -0.001 0.000 0.337 124 I C 1.219 177.375 176.117 0.064 0.000 1.327 124 I CA -0.555 60.824 61.300 0.132 0.000 1.100 124 I CB -0.346 37.732 38.000 0.130 0.000 1.025 124 I HN -0.303 nan 8.210 nan 0.000 0.396 125 R N 2.262 122.774 120.500 0.019 0.000 2.537 125 R HA 0.191 4.531 4.340 -0.001 0.000 0.281 125 R C 1.289 177.592 176.300 0.003 0.000 0.988 125 R CA 1.573 57.669 56.100 -0.006 0.000 1.077 125 R CB 0.173 30.446 30.300 -0.045 0.000 0.932 125 R HN 0.601 nan 8.270 nan 0.000 0.409 126 G N 2.400 111.203 108.800 0.005 0.000 2.234 126 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.260 126 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.260 126 G C 0.936 175.846 174.900 0.015 0.000 0.987 126 G CA 0.292 45.396 45.100 0.006 0.000 0.625 126 G HN 0.700 nan 8.290 nan 0.000 0.532 127 c N 0.763 119.377 118.600 0.024 0.000 2.446 127 c HA 0.268 4.838 4.570 -0.001 0.000 0.279 127 c C 1.742 175.843 174.090 0.019 0.000 1.366 127 c CA 0.582 56.925 56.329 0.025 0.000 1.763 127 c CB -0.711 41.820 42.510 0.036 0.000 1.929 127 c HN 0.687 nan 8.230 nan 0.000 0.509 128 R N 0.092 120.603 120.500 0.019 0.000 3.333 128 R HA -0.179 4.161 4.340 -0.001 0.000 0.256 128 R C -0.251 176.059 176.300 0.015 0.000 1.010 128 R CA 0.313 56.422 56.100 0.015 0.000 0.680 128 R CB -2.367 27.940 30.300 0.011 0.000 1.102 128 R HN 0.577 nan 8.270 nan 0.000 0.440 129 L N 0.000 121.234 121.223 0.019 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.850 54.840 0.016 0.000 0.813 129 L CB 0.000 42.070 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502