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 1azf_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 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 1 K CB 0.000 32.383 32.500 -0.195 0.000 1.064 2 V N 5.261 125.171 119.914 -0.007 0.000 2.318 2 V HA 0.390 4.503 4.120 -0.011 0.000 0.271 2 V C -0.200 175.936 176.094 0.069 0.000 1.030 2 V CA -0.501 61.861 62.300 0.103 0.000 0.844 2 V CB 0.139 32.020 31.823 0.096 0.000 1.015 2 V HN 0.553 nan 8.190 nan 0.000 0.460 3 F N 2.602 122.581 119.950 0.048 0.000 2.406 3 F HA 0.557 5.086 4.527 0.004 0.000 0.327 3 F C 1.309 177.048 175.800 -0.102 0.000 1.153 3 F CA 0.634 58.597 58.000 -0.062 0.000 1.218 3 F CB 0.760 39.656 39.000 -0.173 0.000 1.215 3 F HN 0.529 nan 8.300 nan 0.000 0.570 4 G N 1.229 110.075 108.800 0.077 0.000 2.477 4 G HA2 0.274 4.227 3.960 -0.011 0.000 0.304 4 G HA3 0.274 4.227 3.960 -0.011 0.000 0.304 4 G C 0.611 175.376 174.900 -0.225 0.000 1.175 4 G CA -0.611 44.489 45.100 -0.000 0.000 0.907 4 G HN 0.729 nan 8.290 nan 0.000 0.509 5 R N -0.255 120.132 120.500 -0.187 0.000 2.088 5 R HA -0.133 4.200 4.340 -0.011 0.000 0.232 5 R C 2.491 178.682 176.300 -0.181 0.000 1.136 5 R CA 2.239 58.170 56.100 -0.282 0.000 0.926 5 R CB -0.747 29.626 30.300 0.123 0.000 0.837 5 R HN 0.548 nan 8.270 nan 0.000 0.429 6 c N 0.711 119.283 118.600 -0.046 0.000 2.422 6 c HA -0.065 4.498 4.570 -0.011 0.000 0.279 6 c C 2.555 176.631 174.090 -0.024 0.000 1.305 6 c CA 0.870 57.188 56.329 -0.018 0.000 1.757 6 c CB -0.921 41.595 42.510 0.010 0.000 1.962 6 c HN 0.655 nan 8.230 nan 0.000 0.499 7 E N 0.488 120.683 120.200 -0.007 0.000 2.072 7 E HA -0.218 4.125 4.350 -0.011 0.000 0.191 7 E C 2.047 178.689 176.600 0.070 0.000 0.985 7 E CA 1.005 57.448 56.400 0.071 0.000 0.801 7 E CB -0.144 29.642 29.700 0.143 0.000 0.750 7 E HN 0.545 nan 8.360 nan 0.000 0.452 8 L N 0.694 121.854 121.223 -0.104 0.000 2.109 8 L HA 0.022 4.355 4.340 -0.011 0.000 0.207 8 L C 2.252 178.959 176.870 -0.272 0.000 1.086 8 L CA 1.912 56.498 54.840 -0.422 0.000 0.760 8 L CB -0.586 41.042 42.059 -0.719 0.000 0.910 8 L HN 0.146 nan 8.230 nan 0.000 0.437 9 A N -0.151 122.567 122.820 -0.170 0.000 1.883 9 A HA -0.188 4.126 4.320 -0.011 0.000 0.217 9 A C 2.468 180.018 177.584 -0.057 0.000 1.186 9 A CA 2.114 54.103 52.037 -0.080 0.000 0.624 9 A CB -1.279 17.710 19.000 -0.018 0.000 0.822 9 A HN 0.576 nan 8.150 nan 0.000 0.444 10 A N -0.302 122.495 122.820 -0.038 0.000 1.877 10 A HA 0.158 4.471 4.320 -0.011 0.000 0.216 10 A C 2.527 180.098 177.584 -0.022 0.000 1.186 10 A CA 2.203 54.228 52.037 -0.019 0.000 0.620 10 A CB -1.075 17.925 19.000 0.000 0.000 0.822 10 A HN 1.134 nan 8.150 nan 0.000 0.443 11 A N -0.611 122.202 122.820 -0.012 0.000 1.933 11 A HA -0.121 4.192 4.320 -0.011 0.000 0.218 11 A C 2.255 179.881 177.584 0.069 0.000 1.175 11 A CA 1.830 53.895 52.037 0.047 0.000 0.628 11 A CB -0.531 18.507 19.000 0.062 0.000 0.814 11 A HN 0.547 nan 8.150 nan 0.000 0.444 12 M N -1.121 118.434 119.600 -0.076 0.000 2.200 12 M HA -0.096 4.377 4.480 -0.011 0.000 0.265 12 M C 2.256 178.493 176.300 -0.104 0.000 1.066 12 M CA 1.811 57.031 55.300 -0.133 0.000 1.127 12 M CB -0.262 32.212 32.600 -0.210 0.000 1.379 12 M HN 0.465 nan 8.290 nan 0.000 0.420 13 K N 0.764 121.122 120.400 -0.069 0.000 2.057 13 K HA -0.178 4.136 4.320 -0.011 0.000 0.206 13 K C 2.143 178.703 176.600 -0.066 0.000 1.050 13 K CA 1.343 57.599 56.287 -0.052 0.000 0.935 13 K CB -0.080 32.404 32.500 -0.026 0.000 0.715 13 K HN 0.137 nan 8.250 nan 0.000 0.439 14 R N -0.370 120.078 120.500 -0.087 0.000 2.152 14 R HA -0.125 4.208 4.340 -0.011 0.000 0.232 14 R C 1.136 177.289 176.300 -0.245 0.000 1.117 14 R CA 1.352 57.353 56.100 -0.165 0.000 0.981 14 R CB -0.089 30.083 30.300 -0.213 0.000 0.870 14 R HN 0.400 nan 8.270 nan 0.000 0.451 15 H N -1.068 117.925 119.070 -0.129 0.000 2.524 15 H HA 0.133 4.681 4.556 -0.013 0.000 0.280 15 H C 0.792 176.005 175.328 -0.191 0.000 1.018 15 H CA 0.752 56.704 56.048 -0.160 0.000 1.165 15 H CB 0.788 30.431 29.762 -0.198 0.000 1.411 15 H HN 0.570 nan 8.280 nan 0.000 0.569 16 G N 1.169 109.925 108.800 -0.072 0.000 2.143 16 G HA2 -0.276 3.677 3.960 -0.011 0.000 0.248 16 G HA3 -0.276 3.677 3.960 -0.011 0.000 0.248 16 G C 1.129 175.962 174.900 -0.112 0.000 0.991 16 G CA 0.393 45.454 45.100 -0.065 0.000 0.689 16 G HN 0.437 nan 8.290 nan 0.000 0.522 17 L N -0.110 120.963 121.223 -0.249 0.000 2.341 17 L HA 0.134 4.467 4.340 -0.011 0.000 0.214 17 L C 1.341 178.127 176.870 -0.141 0.000 1.115 17 L CA 0.461 55.024 54.840 -0.462 0.000 0.820 17 L CB -0.098 41.383 42.059 -0.965 0.000 0.944 17 L HN 0.255 nan 8.230 nan 0.000 0.452 18 D N 1.094 121.491 120.400 -0.005 0.000 2.412 18 D HA -0.078 4.555 4.640 -0.011 0.000 0.257 18 D C 0.659 177.063 176.300 0.174 0.000 1.217 18 D CA 0.516 54.593 54.000 0.128 0.000 0.897 18 D CB 0.202 41.050 40.800 0.080 0.000 1.132 18 D HN 0.049 nan 8.370 nan 0.000 0.493 19 N N 2.236 121.088 118.700 0.254 0.000 2.778 19 N HA -0.312 4.421 4.740 -0.011 0.000 0.249 19 N C -0.683 174.959 175.510 0.220 0.000 1.069 19 N CA 0.397 53.572 53.050 0.207 0.000 0.831 19 N CB -1.647 36.904 38.487 0.107 0.000 1.142 19 N HN 0.565 nan 8.380 nan 0.000 0.573 20 Y N 2.366 122.796 120.300 0.217 0.000 2.632 20 Y HA 0.005 4.548 4.550 -0.010 0.000 0.329 20 Y C 1.314 177.401 175.900 0.312 0.000 1.174 20 Y CA 0.572 58.784 58.100 0.185 0.000 1.469 20 Y CB 0.447 38.954 38.460 0.079 0.000 1.242 20 Y HN 0.048 nan 8.280 nan 0.000 0.540 21 R N 3.609 123.930 120.500 -0.298 0.000 3.863 21 R HA -0.220 4.113 4.340 -0.011 0.000 0.313 21 R C 1.033 177.332 176.300 -0.002 0.000 1.202 21 R CA 1.057 57.105 56.100 -0.088 0.000 0.852 21 R CB -2.318 28.066 30.300 0.139 0.000 1.292 21 R HN 1.502 nan 8.270 nan 0.000 0.519 22 G N -1.619 107.168 108.800 -0.022 0.000 2.176 22 G HA2 -0.370 3.583 3.960 -0.011 0.000 0.253 22 G HA3 -0.370 3.583 3.960 -0.011 0.000 0.253 22 G C -0.175 174.612 174.900 -0.189 0.000 0.979 22 G CA 0.384 45.407 45.100 -0.128 0.000 0.641 22 G HN 0.360 nan 8.290 nan 0.000 0.530 23 Y N 2.543 122.895 120.300 0.087 0.000 2.383 23 Y HA 0.505 5.049 4.550 -0.011 0.000 0.344 23 Y C 1.314 177.309 175.900 0.158 0.000 0.986 23 Y CA -0.137 57.978 58.100 0.025 0.000 1.175 23 Y CB 1.075 39.400 38.460 -0.225 0.000 1.152 23 Y HN 0.370 nan 8.280 nan 0.000 0.511 24 S N 2.986 118.815 115.700 0.215 0.000 2.573 24 S HA 0.022 4.485 4.470 -0.011 0.000 0.277 24 S C 1.280 176.065 174.600 0.308 0.000 1.346 24 S CA -0.705 57.629 58.200 0.224 0.000 1.034 24 S CB 0.692 63.985 63.200 0.156 0.000 0.879 24 S HN 0.895 nan 8.310 nan 0.000 0.528 25 L N 2.046 123.443 121.223 0.290 0.000 2.081 25 L HA -0.120 4.213 4.340 -0.011 0.000 0.212 25 L C 2.682 179.712 176.870 0.265 0.000 1.080 25 L CA 1.840 56.861 54.840 0.302 0.000 0.754 25 L CB -1.335 40.825 42.059 0.169 0.000 0.893 25 L HN 1.066 nan 8.230 nan 0.000 0.433 26 G N -0.511 108.427 108.800 0.230 0.000 2.469 26 G HA2 -0.340 3.613 3.960 -0.011 0.000 0.220 26 G HA3 -0.340 3.613 3.960 -0.011 0.000 0.220 26 G C 1.209 176.241 174.900 0.220 0.000 1.136 26 G CA 1.307 46.564 45.100 0.262 0.000 0.759 26 G HN 0.470 nan 8.290 nan 0.000 0.562 27 N N -0.135 118.662 118.700 0.162 0.000 2.106 27 N HA -0.099 4.635 4.740 -0.011 0.000 0.188 27 N C 1.873 177.277 175.510 -0.176 0.000 1.029 27 N CA 1.410 54.496 53.050 0.060 0.000 0.848 27 N CB -0.274 38.163 38.487 -0.084 0.000 1.007 27 N HN 0.620 nan 8.380 nan 0.000 0.423 28 W N 0.619 121.854 121.300 -0.109 0.000 2.355 28 W HA -0.086 4.567 4.660 -0.011 0.000 0.309 28 W C 2.080 178.460 176.519 -0.233 0.000 1.206 28 W CA 0.359 57.552 57.345 -0.253 0.000 1.284 28 W CB -0.740 28.580 29.460 -0.233 0.000 1.145 28 W HN -0.136 nan 8.180 nan 0.000 0.502 29 V N -0.438 119.511 119.914 0.057 0.000 2.358 29 V HA -0.332 3.781 4.120 -0.011 0.000 0.246 29 V C 2.172 178.078 176.094 -0.314 0.000 1.047 29 V CA 1.683 63.967 62.300 -0.026 0.000 1.035 29 V CB -1.315 30.551 31.823 0.071 0.000 0.658 29 V HN 0.453 nan 8.190 nan 0.000 0.452 30 c N 0.501 118.781 118.600 -0.534 0.000 2.432 30 c HA -0.099 4.464 4.570 -0.011 0.000 0.277 30 c C 3.125 176.898 174.090 -0.530 0.000 1.249 30 c CA 0.853 56.573 56.329 -1.016 0.000 1.725 30 c CB -1.225 40.949 42.510 -0.559 0.000 2.028 30 c HN 0.582 nan 8.230 nan 0.000 0.477 31 A N 0.758 123.451 122.820 -0.212 0.000 1.873 31 A HA -0.032 4.281 4.320 -0.011 0.000 0.218 31 A C 2.537 179.994 177.584 -0.211 0.000 1.193 31 A CA 2.839 54.788 52.037 -0.148 0.000 0.629 31 A CB -1.449 17.344 19.000 -0.346 0.000 0.826 31 A HN 0.946 nan 8.150 nan 0.000 0.447 32 A N -0.223 122.468 122.820 -0.215 0.000 1.883 32 A HA -0.217 4.096 4.320 -0.011 0.000 0.217 32 A C 2.073 179.478 177.584 -0.298 0.000 1.186 32 A CA 2.669 54.629 52.037 -0.128 0.000 0.624 32 A CB -0.514 18.506 19.000 0.034 0.000 0.822 32 A HN 0.543 nan 8.150 nan 0.000 0.444 33 K N -0.630 119.375 120.400 -0.658 0.000 2.020 33 K HA -0.151 4.162 4.320 -0.011 0.000 0.212 33 K C 1.272 177.365 176.600 -0.845 0.000 1.050 33 K CA 2.082 57.576 56.287 -1.323 0.000 0.929 33 K CB -0.645 30.789 32.500 -1.777 0.000 0.714 33 K HN 0.370 nan 8.250 nan 0.000 0.443 34 F N 0.986 120.715 119.950 -0.368 0.000 2.710 34 F HA 0.148 4.669 4.527 -0.010 0.000 0.298 34 F C 2.005 177.737 175.800 -0.113 0.000 1.137 34 F CA 0.467 58.345 58.000 -0.203 0.000 1.444 34 F CB 0.000 38.909 39.000 -0.152 0.000 1.111 34 F HN 0.107 nan 8.300 nan 0.000 0.580 35 E N -0.423 119.792 120.200 0.024 0.000 2.102 35 E HA -0.012 4.331 4.350 -0.011 0.000 0.190 35 E C 1.872 178.490 176.600 0.030 0.000 0.971 35 E CA 1.453 57.892 56.400 0.064 0.000 0.821 35 E CB -0.098 29.651 29.700 0.082 0.000 0.777 35 E HN 0.385 nan 8.360 nan 0.000 0.460 36 S N -0.730 114.953 115.700 -0.027 0.000 2.787 36 S HA 0.107 4.570 4.470 -0.011 0.000 0.255 36 S C 0.466 175.035 174.600 -0.053 0.000 1.051 36 S CA 0.122 58.318 58.200 -0.008 0.000 1.124 36 S CB 0.303 63.526 63.200 0.038 0.000 1.104 36 S HN 0.062 nan 8.310 nan 0.000 0.623 37 N N 1.056 119.639 118.700 -0.195 0.000 2.747 37 N HA -0.210 4.523 4.740 -0.011 0.000 0.249 37 N C -0.450 174.935 175.510 -0.208 0.000 1.107 37 N CA 0.915 53.772 53.050 -0.321 0.000 0.707 37 N CB -2.300 36.107 38.487 -0.132 0.000 1.054 37 N HN 0.554 nan 8.380 nan 0.000 0.555 38 F N -3.733 116.197 119.950 -0.032 0.000 2.953 38 F HA -0.254 4.266 4.527 -0.012 0.000 0.292 38 F C 0.721 176.589 175.800 0.113 0.000 0.747 38 F CA 0.680 58.695 58.000 0.025 0.000 1.222 38 F CB -2.120 36.917 39.000 0.062 0.000 1.457 38 F HN 0.405 nan 8.300 nan 0.000 0.383 39 N N 0.872 119.702 118.700 0.217 0.000 2.457 39 N HA 0.310 5.044 4.740 -0.011 0.000 0.250 39 N C 1.184 176.788 175.510 0.157 0.000 0.982 39 N CA 0.590 53.743 53.050 0.172 0.000 0.941 39 N CB 1.221 39.770 38.487 0.103 0.000 1.120 39 N HN 0.203 nan 8.380 nan 0.000 0.505 40 T N 0.868 115.534 114.554 0.186 0.000 2.881 40 T HA -0.163 4.180 4.350 -0.011 0.000 0.270 40 T C 0.977 175.750 174.700 0.123 0.000 1.068 40 T CA 1.265 63.461 62.100 0.160 0.000 1.131 40 T CB -0.115 68.860 68.868 0.177 0.000 0.871 40 T HN 0.586 nan 8.240 nan 0.000 0.479 41 Q N 1.021 120.883 119.800 0.103 0.000 2.322 41 Q HA 0.479 4.812 4.340 -0.011 0.000 0.203 41 Q C 0.666 176.709 176.000 0.073 0.000 0.923 41 Q CA -0.271 55.585 55.803 0.089 0.000 0.949 41 Q CB 0.090 28.870 28.738 0.069 0.000 1.039 41 Q HN 0.698 nan 8.270 nan 0.000 0.496 42 A N 1.661 124.523 122.820 0.069 0.000 2.440 42 A HA 0.346 4.659 4.320 -0.011 0.000 0.251 42 A C 0.360 177.941 177.584 -0.004 0.000 1.089 42 A CA 0.142 52.200 52.037 0.035 0.000 0.779 42 A CB 0.252 19.275 19.000 0.038 0.000 1.022 42 A HN 0.226 nan 8.150 nan 0.000 0.492 43 T N 0.338 114.856 114.554 -0.060 0.000 2.933 43 T HA 0.687 5.030 4.350 -0.011 0.000 0.305 43 T C -1.048 173.564 174.700 -0.146 0.000 1.092 43 T CA -1.063 60.921 62.100 -0.194 0.000 1.008 43 T CB 1.528 70.244 68.868 -0.254 0.000 1.102 43 T HN 0.580 nan 8.240 nan 0.000 0.469 44 N N 1.087 119.678 118.700 -0.181 0.000 2.369 44 N HA 0.370 5.103 4.740 -0.011 0.000 0.287 44 N C -1.276 174.169 175.510 -0.109 0.000 1.067 44 N CA -0.719 52.271 53.050 -0.101 0.000 0.888 44 N CB 3.301 41.760 38.487 -0.047 0.000 1.616 44 N HN 0.654 nan 8.380 nan 0.000 0.482 45 R N 1.237 121.694 120.500 -0.071 0.000 2.349 45 R HA 0.347 4.680 4.340 -0.011 0.000 0.299 45 R C -0.442 175.844 176.300 -0.023 0.000 1.027 45 R CA -0.255 55.815 56.100 -0.050 0.000 0.958 45 R CB 0.684 30.963 30.300 -0.035 0.000 1.047 45 R HN 0.561 nan 8.270 nan 0.000 0.468 46 N N -0.212 118.482 118.700 -0.011 0.000 2.476 46 N HA 0.146 4.879 4.740 -0.011 0.000 0.276 46 N C 0.587 176.098 175.510 0.001 0.000 1.204 46 N CA -0.490 52.562 53.050 0.003 0.000 0.974 46 N CB 1.401 39.898 38.487 0.017 0.000 1.204 46 N HN 0.652 nan 8.380 nan 0.000 0.543 47 T N -2.895 111.663 114.554 0.005 0.000 2.915 47 T HA -0.170 4.173 4.350 -0.011 0.000 0.269 47 T C 0.943 175.642 174.700 -0.001 0.000 1.071 47 T CA 1.145 63.246 62.100 0.002 0.000 1.132 47 T CB -0.417 68.455 68.868 0.005 0.000 0.878 47 T HN 0.675 nan 8.240 nan 0.000 0.479 48 D N 1.031 121.431 120.400 -0.001 0.000 2.363 48 D HA 0.235 4.868 4.640 -0.011 0.000 0.226 48 D C 1.683 177.970 176.300 -0.021 0.000 1.020 48 D CA 0.610 54.603 54.000 -0.011 0.000 0.892 48 D CB -0.755 40.038 40.800 -0.012 0.000 0.900 48 D HN 0.585 nan 8.370 nan 0.000 0.531 49 G N -0.078 108.713 108.800 -0.014 0.000 2.213 49 G HA2 -0.288 3.665 3.960 -0.011 0.000 0.236 49 G HA3 -0.288 3.665 3.960 -0.011 0.000 0.236 49 G C 0.499 175.393 174.900 -0.010 0.000 0.991 49 G CA 0.349 45.441 45.100 -0.014 0.000 0.629 49 G HN 0.828 nan 8.290 nan 0.000 0.517 50 S N -0.152 115.541 115.700 -0.013 0.000 2.600 50 S HA 0.700 5.163 4.470 -0.011 0.000 0.265 50 S C 0.023 174.639 174.600 0.027 0.000 1.325 50 S CA 0.785 58.989 58.200 0.006 0.000 1.002 50 S CB 1.905 65.100 63.200 -0.009 0.000 0.921 50 S HN 0.737 nan 8.310 nan 0.000 0.554 51 T N 1.375 115.972 114.554 0.071 0.000 2.893 51 T HA 0.487 4.830 4.350 -0.011 0.000 0.293 51 T C -1.547 173.120 174.700 -0.056 0.000 1.027 51 T CA -0.724 61.346 62.100 -0.050 0.000 0.988 51 T CB 1.433 70.225 68.868 -0.127 0.000 1.043 51 T HN 0.625 nan 8.240 nan 0.000 0.461 52 D N 1.325 121.615 120.400 -0.184 0.000 2.177 52 D HA 0.464 5.097 4.640 -0.011 0.000 0.247 52 D C -0.941 175.187 176.300 -0.287 0.000 1.063 52 D CA -0.027 53.941 54.000 -0.053 0.000 0.867 52 D CB 1.020 41.830 40.800 0.016 0.000 1.168 52 D HN 0.399 nan 8.370 nan 0.000 0.445 53 Y N 0.185 120.547 120.300 0.104 0.000 2.425 53 Y HA 0.518 5.060 4.550 -0.013 0.000 0.344 53 Y C 1.107 177.062 175.900 0.093 0.000 0.969 53 Y CA -0.447 57.706 58.100 0.089 0.000 1.052 53 Y CB 2.122 40.630 38.460 0.081 0.000 1.215 53 Y HN 0.640 nan 8.280 nan 0.000 0.451 54 G N 1.810 110.737 108.800 0.211 0.000 2.698 54 G HA2 -0.319 3.635 3.960 -0.011 0.000 0.233 54 G HA3 -0.319 3.635 3.960 -0.011 0.000 0.233 54 G C 0.647 175.619 174.900 0.119 0.000 1.352 54 G CA 0.050 45.245 45.100 0.158 0.000 0.879 54 G HN 0.818 nan 8.290 nan 0.000 0.567 55 I N -0.230 120.397 120.570 0.096 0.000 2.194 55 I HA -0.100 4.064 4.170 -0.011 0.000 0.246 55 I C 2.217 178.361 176.117 0.044 0.000 1.093 55 I CA 2.158 63.496 61.300 0.063 0.000 1.355 55 I CB -0.116 37.889 38.000 0.009 0.000 1.046 55 I HN 0.404 nan 8.210 nan 0.000 0.413 56 L N 0.364 121.630 121.223 0.071 0.000 2.700 56 L HA 0.180 4.513 4.340 -0.011 0.000 0.234 56 L C 0.108 177.179 176.870 0.334 0.000 1.156 56 L CA -0.151 54.758 54.840 0.116 0.000 0.946 56 L CB -0.007 42.094 42.059 0.070 0.000 1.216 56 L HN 0.210 nan 8.230 nan 0.000 0.493 57 Q N 1.057 120.999 119.800 0.237 0.000 2.443 57 Q HA -0.188 4.145 4.340 -0.011 0.000 0.337 57 Q C -0.186 175.976 176.000 0.270 0.000 1.401 57 Q CA 0.965 56.907 55.803 0.231 0.000 0.943 57 Q CB -1.640 27.221 28.738 0.204 0.000 1.177 57 Q HN 0.501 nan 8.270 nan 0.000 0.394 58 I N 1.155 121.893 120.570 0.280 0.000 2.471 58 I HA 0.051 4.214 4.170 -0.011 0.000 0.286 58 I C 1.320 177.645 176.117 0.347 0.000 1.079 58 I CA 0.011 61.464 61.300 0.255 0.000 1.398 58 I CB 0.504 38.632 38.000 0.213 0.000 1.403 58 I HN 0.164 nan 8.210 nan 0.000 0.530 59 N N 4.058 122.991 118.700 0.389 0.000 2.520 59 N HA -0.013 4.720 4.740 -0.011 0.000 0.273 59 N C 1.085 176.809 175.510 0.356 0.000 1.155 59 N CA -0.040 53.237 53.050 0.378 0.000 0.967 59 N CB 1.210 39.908 38.487 0.352 0.000 1.092 59 N HN 0.713 nan 8.380 nan 0.000 0.457 60 S N 3.531 119.386 115.700 0.259 0.000 2.481 60 S HA -0.111 4.352 4.470 -0.011 0.000 0.231 60 S C 1.757 176.323 174.600 -0.057 0.000 0.996 60 S CA 0.404 58.683 58.200 0.132 0.000 0.942 60 S CB -0.029 63.279 63.200 0.181 0.000 0.768 60 S HN 0.700 nan 8.310 nan 0.000 0.520 61 R N -0.193 120.209 120.500 -0.162 0.000 2.092 61 R HA -0.043 4.290 4.340 -0.011 0.000 0.231 61 R C 1.156 176.950 176.300 -0.843 0.000 1.119 61 R CA 1.779 57.553 56.100 -0.543 0.000 0.970 61 R CB -0.104 29.767 30.300 -0.714 0.000 0.864 61 R HN 0.640 nan 8.270 nan 0.000 0.440 62 W N -2.708 118.391 121.300 -0.336 0.000 3.097 62 W HA 0.235 4.888 4.660 -0.012 0.000 0.245 62 W C 1.191 177.193 176.519 -0.862 0.000 1.120 62 W CA -0.813 56.093 57.345 -0.732 0.000 1.468 62 W CB -0.204 28.504 29.460 -1.253 0.000 0.851 62 W HN 0.003 nan 8.180 nan 0.000 0.692 63 W N 0.363 121.784 121.300 0.202 0.000 2.683 63 W HA 0.269 4.922 4.660 -0.011 0.000 0.267 63 W C 0.872 177.422 176.519 0.051 0.000 1.243 63 W CA 0.172 57.588 57.345 0.119 0.000 1.380 63 W CB -0.372 29.151 29.460 0.106 0.000 1.063 63 W HN -0.283 nan 8.180 nan 0.000 0.599 64 c N -1.105 117.589 118.600 0.156 0.000 3.171 64 c HA 0.546 5.109 4.570 -0.011 0.000 0.308 64 c C -0.544 173.527 174.090 -0.032 0.000 1.334 64 c CA -1.303 55.056 56.329 0.050 0.000 1.473 64 c CB 1.104 43.624 42.510 0.017 0.000 1.866 64 c HN 0.254 nan 8.230 nan 0.000 0.465 65 N N 1.098 119.760 118.700 -0.064 0.000 2.419 65 N HA 0.315 5.048 4.740 -0.011 0.000 0.277 65 N C -0.446 174.995 175.510 -0.115 0.000 1.006 65 N CA -0.028 52.975 53.050 -0.077 0.000 0.923 65 N CB 1.182 39.635 38.487 -0.058 0.000 1.140 65 N HN 0.929 nan 8.380 nan 0.000 0.488 66 D N 2.623 122.966 120.400 -0.095 0.000 2.469 66 D HA 0.141 4.774 4.640 -0.011 0.000 0.215 66 D C 1.089 177.371 176.300 -0.031 0.000 1.154 66 D CA 0.106 54.053 54.000 -0.089 0.000 0.832 66 D CB -0.118 40.651 40.800 -0.052 0.000 1.008 66 D HN 0.787 nan 8.370 nan 0.000 0.506 67 G N 2.212 110.991 108.800 -0.035 0.000 2.175 67 G HA2 -0.393 3.560 3.960 -0.011 0.000 0.265 67 G HA3 -0.393 3.560 3.960 -0.011 0.000 0.265 67 G C 0.907 175.797 174.900 -0.016 0.000 0.979 67 G CA 0.709 45.794 45.100 -0.025 0.000 0.663 67 G HN 0.672 nan 8.290 nan 0.000 0.533 68 R N -1.355 119.140 120.500 -0.008 0.000 2.549 68 R HA 0.338 4.671 4.340 -0.011 0.000 0.399 68 R C -0.327 175.965 176.300 -0.013 0.000 0.964 68 R CA 0.369 56.467 56.100 -0.004 0.000 1.173 68 R CB 0.081 30.391 30.300 0.017 0.000 1.535 68 R HN 0.167 nan 8.270 nan 0.000 0.551 69 T N 4.012 118.547 114.554 -0.031 0.000 3.053 69 T HA 0.341 4.685 4.350 -0.011 0.000 0.363 69 T C -2.575 172.072 174.700 -0.089 0.000 1.239 69 T CA -1.417 60.648 62.100 -0.058 0.000 1.071 69 T CB 1.533 70.362 68.868 -0.066 0.000 1.089 69 T HN 0.101 nan 8.240 nan 0.000 0.527 70 P HA 0.192 nan 4.420 nan 0.000 0.266 70 P C 0.993 178.219 177.300 -0.122 0.000 1.195 70 P CA 0.512 63.561 63.100 -0.085 0.000 0.768 70 P CB 0.475 32.136 31.700 -0.064 0.000 0.838 71 G N 1.593 110.320 108.800 -0.122 0.000 2.143 71 G HA2 -0.224 3.729 3.960 -0.011 0.000 0.248 71 G HA3 -0.224 3.729 3.960 -0.011 0.000 0.248 71 G C 0.254 175.014 174.900 -0.233 0.000 0.991 71 G CA 0.305 45.314 45.100 -0.152 0.000 0.689 71 G HN 0.916 nan 8.290 nan 0.000 0.522 72 S N -0.361 115.202 115.700 -0.228 0.000 2.610 72 S HA 0.819 5.282 4.470 -0.011 0.000 0.273 72 S C 0.501 174.962 174.600 -0.232 0.000 1.274 72 S CA -0.744 57.273 58.200 -0.305 0.000 1.023 72 S CB 2.029 65.082 63.200 -0.244 0.000 0.962 72 S HN 0.431 nan 8.310 nan 0.000 0.523 73 R N 1.354 121.696 120.500 -0.264 0.000 2.674 73 R HA 0.379 4.712 4.340 -0.011 0.000 0.266 73 R C -0.374 175.847 176.300 -0.131 0.000 1.016 73 R CA -0.477 55.534 56.100 -0.148 0.000 1.062 73 R CB 0.541 30.788 30.300 -0.088 0.000 1.142 73 R HN 0.936 nan 8.270 nan 0.000 0.517 74 N N 1.810 120.467 118.700 -0.071 0.000 2.757 74 N HA 0.131 4.865 4.740 -0.011 0.000 0.296 74 N C 0.776 176.295 175.510 0.015 0.000 1.874 74 N CA -0.055 52.980 53.050 -0.025 0.000 0.885 74 N CB 0.360 38.835 38.487 -0.020 0.000 1.242 74 N HN 0.399 nan 8.380 nan 0.000 0.488 75 L N -0.489 120.732 121.223 -0.003 0.000 2.187 75 L HA -0.182 4.151 4.340 -0.011 0.000 0.213 75 L C 1.439 178.425 176.870 0.194 0.000 1.100 75 L CA 0.990 55.872 54.840 0.070 0.000 0.765 75 L CB -0.313 41.722 42.059 -0.041 0.000 0.904 75 L HN 0.589 nan 8.230 nan 0.000 0.437 76 c N -0.289 118.455 118.600 0.240 0.000 2.697 76 c HA 0.142 4.705 4.570 -0.011 0.000 0.267 76 c C 0.835 174.987 174.090 0.103 0.000 1.278 76 c CA -0.915 55.532 56.329 0.196 0.000 1.708 76 c CB -1.581 41.063 42.510 0.223 0.000 1.860 76 c HN 0.549 nan 8.230 nan 0.000 0.589 77 N N 1.287 120.032 118.700 0.076 0.000 2.650 77 N HA -0.204 4.529 4.740 -0.011 0.000 0.272 77 N C -0.845 174.681 175.510 0.027 0.000 1.058 77 N CA 0.988 54.061 53.050 0.038 0.000 0.765 77 N CB -0.705 37.802 38.487 0.032 0.000 0.902 77 N HN 0.566 nan 8.380 nan 0.000 0.551 78 I N -0.045 120.537 120.570 0.020 0.000 2.828 78 I HA 0.389 4.552 4.170 -0.011 0.000 0.295 78 I C -2.574 173.528 176.117 -0.025 0.000 1.459 78 I CA -1.838 59.464 61.300 0.002 0.000 1.015 78 I CB 2.443 40.453 38.000 0.015 0.000 1.345 78 I HN -0.139 nan 8.210 nan 0.000 0.449 79 P HA 0.274 nan 4.420 nan 0.000 0.278 79 P C 0.290 177.505 177.300 -0.142 0.000 1.238 79 P CA -0.325 62.723 63.100 -0.087 0.000 0.794 79 P CB 0.676 32.334 31.700 -0.069 0.000 0.955 80 c N 0.489 118.925 118.600 -0.275 0.000 2.419 80 c HA -0.123 4.440 4.570 -0.011 0.000 0.281 80 c C 2.649 176.498 174.090 -0.403 0.000 1.336 80 c CA 1.632 57.649 56.329 -0.519 0.000 1.770 80 c CB -1.839 39.916 42.510 -1.259 0.000 1.929 80 c HN 0.678 nan 8.230 nan 0.000 0.509 81 S N 2.036 117.593 115.700 -0.238 0.000 2.419 81 S HA -0.100 4.363 4.470 -0.011 0.000 0.233 81 S C 1.936 176.520 174.600 -0.027 0.000 1.016 81 S CA 1.285 59.439 58.200 -0.076 0.000 0.974 81 S CB -0.499 62.678 63.200 -0.040 0.000 0.786 81 S HN 0.646 nan 8.310 nan 0.000 0.492 82 A N 1.923 124.717 122.820 -0.043 0.000 2.019 82 A HA 0.193 4.506 4.320 -0.011 0.000 0.219 82 A C 2.164 179.752 177.584 0.005 0.000 1.164 82 A CA 1.117 53.145 52.037 -0.015 0.000 0.644 82 A CB -0.766 18.223 19.000 -0.020 0.000 0.805 82 A HN 0.585 nan 8.150 nan 0.000 0.449 83 L N -0.480 120.750 121.223 0.011 0.000 2.465 83 L HA -0.022 4.311 4.340 -0.011 0.000 0.224 83 L C 1.208 178.136 176.870 0.096 0.000 1.145 83 L CA 0.018 54.892 54.840 0.057 0.000 0.834 83 L CB -0.254 41.862 42.059 0.095 0.000 0.944 83 L HN 0.260 nan 8.230 nan 0.000 0.451 84 L N -1.109 120.174 121.223 0.099 0.000 2.592 84 L HA 0.143 4.476 4.340 -0.011 0.000 0.227 84 L C 1.402 178.324 176.870 0.086 0.000 1.127 84 L CA 0.481 55.390 54.840 0.115 0.000 0.884 84 L CB -0.828 41.309 42.059 0.131 0.000 1.065 84 L HN 0.088 nan 8.230 nan 0.000 0.457 85 S N 0.257 115.996 115.700 0.066 0.000 2.576 85 S HA 0.009 4.472 4.470 -0.011 0.000 0.272 85 S C 1.630 176.275 174.600 0.077 0.000 1.352 85 S CA 0.393 58.626 58.200 0.055 0.000 1.021 85 S CB 0.868 64.090 63.200 0.036 0.000 0.887 85 S HN 0.485 nan 8.310 nan 0.000 0.542 86 S N 1.589 117.323 115.700 0.058 0.000 2.428 86 S HA -0.024 4.439 4.470 -0.011 0.000 0.230 86 S C 0.468 175.138 174.600 0.115 0.000 1.014 86 S CA 0.357 58.591 58.200 0.057 0.000 0.957 86 S CB -0.263 62.930 63.200 -0.013 0.000 0.784 86 S HN 0.784 nan 8.310 nan 0.000 0.499 87 D N 2.055 122.505 120.400 0.084 0.000 2.313 87 D HA 0.174 4.807 4.640 -0.011 0.000 0.239 87 D C 1.057 177.379 176.300 0.038 0.000 1.142 87 D CA -0.647 53.404 54.000 0.085 0.000 0.847 87 D CB 0.866 41.698 40.800 0.053 0.000 1.082 87 D HN 0.440 nan 8.370 nan 0.000 0.480 88 I N 1.083 121.650 120.570 -0.004 0.000 3.564 88 I HA -0.045 4.118 4.170 -0.011 0.000 0.294 88 I C 1.105 177.030 176.117 -0.319 0.000 1.289 88 I CA -0.096 61.110 61.300 -0.156 0.000 1.325 88 I CB -0.260 37.590 38.000 -0.250 0.000 1.039 88 I HN 0.095 nan 8.210 nan 0.000 0.474 89 T N 2.058 116.427 114.554 -0.308 0.000 2.624 89 T HA -0.247 4.096 4.350 -0.011 0.000 0.268 89 T C 2.158 176.743 174.700 -0.192 0.000 1.041 89 T CA 2.211 64.128 62.100 -0.306 0.000 1.159 89 T CB -0.323 68.500 68.868 -0.075 0.000 0.863 89 T HN 0.660 nan 8.240 nan 0.000 0.434 90 A N 1.107 123.861 122.820 -0.110 0.000 1.902 90 A HA -0.086 4.227 4.320 -0.011 0.000 0.217 90 A C 2.657 180.193 177.584 -0.081 0.000 1.181 90 A CA 1.990 53.985 52.037 -0.070 0.000 0.623 90 A CB -0.940 18.042 19.000 -0.031 0.000 0.818 90 A HN 0.432 nan 8.150 nan 0.000 0.443 91 S N -0.518 115.127 115.700 -0.091 0.000 2.356 91 S HA -0.137 4.326 4.470 -0.011 0.000 0.223 91 S C 1.920 176.428 174.600 -0.154 0.000 1.032 91 S CA 1.476 59.629 58.200 -0.079 0.000 1.005 91 S CB -0.449 62.711 63.200 -0.066 0.000 0.867 91 S HN 0.344 nan 8.310 nan 0.000 0.449 92 V N 2.452 122.209 119.914 -0.261 0.000 2.343 92 V HA -0.223 3.890 4.120 -0.011 0.000 0.247 92 V C 1.872 177.781 176.094 -0.308 0.000 1.051 92 V CA 1.807 63.891 62.300 -0.360 0.000 1.036 92 V CB -0.945 30.598 31.823 -0.467 0.000 0.654 92 V HN 0.505 nan 8.190 nan 0.000 0.451 93 N N -1.004 117.567 118.700 -0.216 0.000 2.166 93 N HA -0.214 4.519 4.740 -0.011 0.000 0.186 93 N C 1.903 177.340 175.510 -0.122 0.000 1.019 93 N CA 1.533 54.488 53.050 -0.159 0.000 0.856 93 N CB -0.284 38.149 38.487 -0.090 0.000 0.993 93 N HN 0.507 nan 8.380 nan 0.000 0.426 94 c N 0.726 119.274 118.600 -0.086 0.000 2.457 94 c HA 0.133 4.696 4.570 -0.011 0.000 0.278 94 c C 2.853 176.871 174.090 -0.121 0.000 1.309 94 c CA 0.784 57.083 56.329 -0.050 0.000 1.735 94 c CB -1.146 41.372 42.510 0.013 0.000 1.992 94 c HN 0.470 nan 8.230 nan 0.000 0.493 95 A N 0.421 123.185 122.820 -0.094 0.000 1.902 95 A HA -0.199 4.114 4.320 -0.011 0.000 0.217 95 A C 2.204 179.783 177.584 -0.008 0.000 1.181 95 A CA 1.871 53.934 52.037 0.043 0.000 0.623 95 A CB -0.642 18.359 19.000 0.001 0.000 0.818 95 A HN 0.740 nan 8.150 nan 0.000 0.443 96 K N -0.243 120.019 120.400 -0.230 0.000 2.152 96 K HA -0.185 4.128 4.320 -0.011 0.000 0.206 96 K C 2.017 178.615 176.600 -0.004 0.000 1.048 96 K CA 1.805 57.917 56.287 -0.293 0.000 0.933 96 K CB -0.148 31.998 32.500 -0.591 0.000 0.721 96 K HN 0.498 nan 8.250 nan 0.000 0.447 97 K N 0.533 120.901 120.400 -0.053 0.000 2.031 97 K HA -0.028 4.285 4.320 -0.011 0.000 0.205 97 K C 2.064 178.592 176.600 -0.120 0.000 1.049 97 K CA 1.055 57.338 56.287 -0.007 0.000 0.939 97 K CB -0.074 32.451 32.500 0.041 0.000 0.717 97 K HN 0.052 nan 8.250 nan 0.000 0.438 98 I N 0.634 120.949 120.570 -0.424 0.000 2.127 98 I HA -0.274 3.889 4.170 -0.011 0.000 0.241 98 I C 2.318 178.282 176.117 -0.256 0.000 1.075 98 I CA 1.056 61.915 61.300 -0.736 0.000 1.334 98 I CB -0.341 37.019 38.000 -1.068 0.000 1.040 98 I HN -0.004 nan 8.210 nan 0.000 0.405 99 V N 0.054 119.978 119.914 0.017 0.000 2.913 99 V HA -0.195 3.918 4.120 -0.011 0.000 0.260 99 V C 2.064 178.245 176.094 0.145 0.000 1.098 99 V CA 2.111 64.497 62.300 0.143 0.000 1.121 99 V CB -0.127 31.919 31.823 0.372 0.000 0.714 99 V HN 0.388 nan 8.190 nan 0.000 0.487 100 S N -0.802 114.986 115.700 0.147 0.000 2.575 100 S HA -0.003 4.460 4.470 -0.011 0.000 0.215 100 S C 1.323 175.974 174.600 0.084 0.000 0.966 100 S CA 0.600 58.880 58.200 0.133 0.000 0.911 100 S CB -0.005 63.293 63.200 0.164 0.000 0.780 100 S HN 0.759 nan 8.310 nan 0.000 0.514 101 D N 0.863 121.299 120.400 0.060 0.000 2.348 101 D HA 0.105 4.738 4.640 -0.011 0.000 0.216 101 D C 1.473 177.793 176.300 0.034 0.000 0.970 101 D CA 1.193 55.233 54.000 0.067 0.000 0.889 101 D CB -0.037 40.826 40.800 0.104 0.000 0.912 101 D HN 0.442 nan 8.370 nan 0.000 0.524 102 G N -0.248 108.569 108.800 0.028 0.000 3.180 102 G HA2 -0.252 3.701 3.960 -0.011 0.000 0.197 102 G HA3 -0.252 3.701 3.960 -0.011 0.000 0.197 102 G C 0.971 175.884 174.900 0.022 0.000 1.149 102 G CA -0.004 45.108 45.100 0.020 0.000 0.847 102 G HN 0.230 nan 8.290 nan 0.000 0.469 103 N N 1.709 120.411 118.700 0.004 0.000 2.322 103 N HA 0.443 5.176 4.740 -0.011 0.000 0.194 103 N C 1.444 176.970 175.510 0.026 0.000 1.126 103 N CA 1.739 54.798 53.050 0.015 0.000 0.845 103 N CB 0.554 39.037 38.487 -0.008 0.000 0.976 103 N HN 1.304 nan 8.380 nan 0.000 0.475 104 G N 1.272 110.087 108.800 0.024 0.000 2.566 104 G HA2 -0.375 3.578 3.960 -0.011 0.000 0.280 104 G HA3 -0.375 3.578 3.960 -0.011 0.000 0.280 104 G C 0.700 175.479 174.900 -0.203 0.000 1.225 104 G CA 0.271 45.372 45.100 0.002 0.000 0.966 104 G HN 0.223 nan 8.290 nan 0.000 0.560 105 M N 1.653 120.897 119.600 -0.594 0.000 2.659 105 M HA 0.058 4.531 4.480 -0.011 0.000 0.243 105 M C 1.858 178.085 176.300 -0.122 0.000 1.111 105 M CA 0.337 55.212 55.300 -0.708 0.000 1.070 105 M CB -0.309 31.015 32.600 -2.126 0.000 1.525 105 M HN 0.454 nan 8.290 nan 0.000 0.517 106 N N 0.836 119.579 118.700 0.072 0.000 2.512 106 N HA -0.025 4.708 4.740 -0.011 0.000 0.183 106 N C 1.579 177.157 175.510 0.113 0.000 1.073 106 N CA 0.749 53.960 53.050 0.269 0.000 0.911 106 N CB 0.086 38.702 38.487 0.215 0.000 0.964 106 N HN 0.339 nan 8.380 nan 0.000 0.447 107 A N 0.202 122.989 122.820 -0.054 0.000 2.070 107 A HA -0.095 4.218 4.320 -0.011 0.000 0.220 107 A C 0.654 178.045 177.584 -0.321 0.000 1.159 107 A CA 0.496 52.361 52.037 -0.287 0.000 0.656 107 A CB -0.173 18.447 19.000 -0.634 0.000 0.800 107 A HN 0.280 nan 8.150 nan 0.000 0.453 108 W N 0.213 121.513 121.300 0.001 0.000 2.283 108 W HA 0.377 5.031 4.660 -0.011 0.000 0.317 108 W C 0.668 177.260 176.519 0.121 0.000 1.042 108 W CA -0.900 56.475 57.345 0.050 0.000 1.348 108 W CB 1.088 30.561 29.460 0.021 0.000 1.216 108 W HN -0.027 nan 8.180 nan 0.000 0.404 109 V N 3.803 123.858 119.914 0.236 0.000 2.324 109 V HA -0.362 3.751 4.120 -0.011 0.000 0.250 109 V C 2.282 178.471 176.094 0.157 0.000 1.060 109 V CA 2.818 65.215 62.300 0.162 0.000 1.042 109 V CB -1.022 30.862 31.823 0.103 0.000 0.650 109 V HN 0.705 nan 8.190 nan 0.000 0.450 110 A N -1.275 121.661 122.820 0.193 0.000 1.930 110 A HA -0.262 4.051 4.320 -0.011 0.000 0.217 110 A C 1.922 179.585 177.584 0.131 0.000 1.175 110 A CA 1.779 53.894 52.037 0.131 0.000 0.627 110 A CB -0.837 18.262 19.000 0.165 0.000 0.815 110 A HN 0.732 nan 8.150 nan 0.000 0.443 111 W N 0.608 121.951 121.300 0.072 0.000 2.333 111 W HA -0.199 4.454 4.660 -0.012 0.000 0.316 111 W C 2.434 178.966 176.519 0.022 0.000 1.215 111 W CA 2.202 59.556 57.345 0.015 0.000 1.278 111 W CB -0.317 29.118 29.460 -0.041 0.000 1.154 111 W HN 0.282 nan 8.180 nan 0.000 0.486 112 R N 0.065 120.618 120.500 0.089 0.000 2.094 112 R HA -0.225 4.108 4.340 -0.011 0.000 0.239 112 R C 1.945 178.107 176.300 -0.229 0.000 1.137 112 R CA 2.161 58.195 56.100 -0.109 0.000 0.943 112 R CB -0.658 29.712 30.300 0.117 0.000 0.850 112 R HN 0.183 nan 8.270 nan 0.000 0.433 113 N N -0.145 118.477 118.700 -0.129 0.000 2.409 113 N HA -0.061 4.672 4.740 -0.011 0.000 0.179 113 N C 0.901 176.287 175.510 -0.207 0.000 1.032 113 N CA 1.003 53.966 53.050 -0.145 0.000 0.898 113 N CB 0.207 38.638 38.487 -0.093 0.000 0.971 113 N HN 0.304 nan 8.380 nan 0.000 0.441 114 R N -1.788 118.562 120.500 -0.250 0.000 2.521 114 R HA 0.331 4.664 4.340 -0.011 0.000 0.289 114 R C 0.778 176.965 176.300 -0.188 0.000 0.936 114 R CA -0.018 55.904 56.100 -0.297 0.000 1.089 114 R CB 0.511 30.482 30.300 -0.548 0.000 1.348 114 R HN 0.120 nan 8.270 nan 0.000 0.536 115 c N 0.434 118.850 118.600 -0.308 0.000 2.426 115 c HA 0.180 4.743 4.570 -0.011 0.000 0.436 115 c C 0.951 174.738 174.090 -0.505 0.000 1.380 115 c CA -0.407 55.744 56.329 -0.297 0.000 2.446 115 c CB 0.148 42.436 42.510 -0.370 0.000 2.794 115 c HN 0.266 nan 8.230 nan 0.000 0.559 116 K N 1.441 121.198 120.400 -1.070 0.000 2.473 116 K HA 0.252 4.565 4.320 -0.011 0.000 0.277 116 K C 1.016 177.402 176.600 -0.357 0.000 1.052 116 K CA 1.329 57.047 56.287 -0.949 0.000 1.114 116 K CB -0.324 31.493 32.500 -1.139 0.000 0.869 116 K HN 0.723 nan 8.250 nan 0.000 0.481 117 G N 2.718 111.419 108.800 -0.164 0.000 2.160 117 G HA2 -0.274 3.680 3.960 -0.011 0.000 0.251 117 G HA3 -0.274 3.680 3.960 -0.011 0.000 0.251 117 G C 0.026 174.901 174.900 -0.041 0.000 1.008 117 G CA 0.627 45.686 45.100 -0.069 0.000 0.724 117 G HN 0.871 nan 8.290 nan 0.000 0.514 118 T N -3.202 111.341 114.554 -0.018 0.000 2.926 118 T HA 0.574 4.917 4.350 -0.011 0.000 0.289 118 T C -0.290 174.452 174.700 0.070 0.000 1.054 118 T CA -0.011 62.104 62.100 0.026 0.000 1.015 118 T CB 2.225 71.127 68.868 0.058 0.000 1.167 118 T HN 0.033 nan 8.240 nan 0.000 0.526 119 D N 1.441 121.880 120.400 0.065 0.000 2.541 119 D HA 0.128 4.761 4.640 -0.011 0.000 0.231 119 D C 1.696 178.068 176.300 0.120 0.000 1.163 119 D CA -0.243 53.796 54.000 0.066 0.000 1.077 119 D CB -0.337 40.474 40.800 0.018 0.000 1.110 119 D HN 0.541 nan 8.370 nan 0.000 0.499 120 V N 1.090 121.126 119.914 0.205 0.000 2.867 120 V HA -0.271 3.842 4.120 -0.011 0.000 0.260 120 V C 1.797 178.071 176.094 0.300 0.000 1.099 120 V CA 1.242 63.760 62.300 0.365 0.000 1.122 120 V CB -0.833 31.195 31.823 0.342 0.000 0.708 120 V HN 0.388 nan 8.190 nan 0.000 0.490 121 Q N 1.363 121.260 119.800 0.162 0.000 2.181 121 Q HA -0.110 4.223 4.340 -0.011 0.000 0.205 121 Q C 2.488 178.529 176.000 0.068 0.000 0.980 121 Q CA 1.821 57.693 55.803 0.115 0.000 0.862 121 Q CB -0.542 28.237 28.738 0.069 0.000 0.905 121 Q HN 0.771 nan 8.270 nan 0.000 0.429 122 A N 0.355 123.160 122.820 -0.024 0.000 2.024 122 A HA -0.186 4.127 4.320 -0.011 0.000 0.220 122 A C 1.428 178.880 177.584 -0.221 0.000 1.164 122 A CA 1.110 53.041 52.037 -0.178 0.000 0.643 122 A CB -0.946 17.854 19.000 -0.333 0.000 0.806 122 A HN 0.549 nan 8.150 nan 0.000 0.451 123 W N 0.111 121.448 121.300 0.062 0.000 2.465 123 W HA 0.016 4.668 4.660 -0.013 0.000 0.268 123 W C 1.792 178.343 176.519 0.054 0.000 1.242 123 W CA 0.949 58.335 57.345 0.068 0.000 1.248 123 W CB -0.149 29.360 29.460 0.083 0.000 1.118 123 W HN 0.510 nan 8.180 nan 0.000 0.587 124 I N -1.527 119.171 120.570 0.214 0.000 4.018 124 I HA 0.329 4.492 4.170 -0.011 0.000 0.337 124 I C 1.114 177.275 176.117 0.074 0.000 1.327 124 I CA -0.595 60.788 61.300 0.137 0.000 1.100 124 I CB -0.396 37.681 38.000 0.127 0.000 1.025 124 I HN -0.329 nan 8.210 nan 0.000 0.396 125 R N 2.432 122.958 120.500 0.043 0.000 2.538 125 R HA 0.278 4.611 4.340 -0.011 0.000 0.282 125 R C 1.250 177.558 176.300 0.013 0.000 1.009 125 R CA 1.548 57.655 56.100 0.012 0.000 1.063 125 R CB 0.139 30.425 30.300 -0.024 0.000 0.945 125 R HN 0.561 nan 8.270 nan 0.000 0.414 126 G N 2.554 111.361 108.800 0.012 0.000 2.179 126 G HA2 -0.300 3.653 3.960 -0.011 0.000 0.260 126 G HA3 -0.300 3.653 3.960 -0.011 0.000 0.260 126 G C -0.053 174.857 174.900 0.016 0.000 0.977 126 G CA 0.152 45.259 45.100 0.011 0.000 0.641 126 G HN 0.705 nan 8.290 nan 0.000 0.533 127 c N 0.868 119.482 118.600 0.023 0.000 2.370 127 c HA 0.684 5.247 4.570 -0.011 0.000 0.354 127 c C 1.073 175.173 174.090 0.017 0.000 1.218 127 c CA -0.952 55.390 56.329 0.021 0.000 2.154 127 c CB 1.198 43.724 42.510 0.027 0.000 2.391 127 c HN 0.429 nan 8.230 nan 0.000 0.540 128 R N 2.391 122.898 120.500 0.013 0.000 2.419 128 R HA 0.269 4.602 4.340 -0.011 0.000 0.305 128 R C -0.254 176.051 176.300 0.008 0.000 1.242 128 R CA -0.367 55.739 56.100 0.009 0.000 1.105 128 R CB 0.048 30.351 30.300 0.006 0.000 1.116 128 R HN 0.545 nan 8.270 nan 0.000 0.523 129 L N 0.000 121.229 121.223 0.011 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.845 54.840 0.008 0.000 0.813 129 L CB 0.000 42.069 42.059 0.016 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502