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 1al0_1_4 DATA FIRST_RESID 7 DATA SEQUENCE QSVRFQTALA SIKLIQASAV LDLTEDDFDF LTSNKVWIAT DRSRARRCVE DATA SEQUENCE ACVYGTLDFV GYPRFPAPVE FIAAVIAYYV HPVNIQTACL IMEGAEFTEN DATA SEQUENCE IINGVERPVK AAELFAFTLR VRAGNTDVLT DAEENVRQKL RAEGVM 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 7 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 7 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 8 S N -0.684 114.992 115.700 -0.039 0.000 4.488 8 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 8 S C -0.004 174.601 174.600 0.008 0.000 0.639 8 S CA 0.313 58.506 58.200 -0.012 0.000 1.265 8 S CB -1.066 62.143 63.200 0.014 0.000 2.200 8 S HN 0.408 nan 8.310 nan 0.000 0.336 9 V N 4.156 124.076 119.914 0.010 0.000 2.628 9 V HA 0.706 4.826 4.120 -0.000 0.000 0.306 9 V C 0.592 176.750 176.094 0.106 0.000 1.045 9 V CA -1.012 61.308 62.300 0.034 0.000 0.905 9 V CB 1.876 33.692 31.823 -0.012 0.000 0.997 9 V HN 0.914 nan 8.190 nan 0.000 0.436 10 R N 1.288 121.865 120.500 0.129 0.000 2.720 10 R HA 0.408 4.748 4.340 -0.000 0.000 0.272 10 R C 0.789 177.203 176.300 0.191 0.000 0.991 10 R CA -0.648 55.571 56.100 0.198 0.000 1.010 10 R CB 1.206 31.612 30.300 0.177 0.000 1.141 10 R HN 0.634 nan 8.270 nan 0.000 0.494 11 F N 1.892 121.860 119.950 0.029 0.000 2.054 11 F HA -0.417 4.110 4.527 0.000 0.000 0.294 11 F C 2.572 178.298 175.800 -0.123 0.000 1.126 11 F CA 2.744 60.666 58.000 -0.130 0.000 1.226 11 F CB -0.187 38.592 39.000 -0.369 0.000 0.947 11 F HN 0.649 nan 8.300 nan 0.000 0.509 12 Q N -0.693 119.219 119.800 0.186 0.000 2.133 12 Q HA -0.268 4.072 4.340 -0.000 0.000 0.208 12 Q C 2.063 177.993 176.000 -0.116 0.000 0.991 12 Q CA 2.772 58.588 55.803 0.022 0.000 0.867 12 Q CB -0.320 28.489 28.738 0.117 0.000 0.911 12 Q HN 0.657 nan 8.270 nan 0.000 0.417 13 T N -2.251 112.288 114.554 -0.026 0.000 2.904 13 T HA 0.077 4.427 4.350 -0.000 0.000 0.267 13 T C 1.835 176.499 174.700 -0.059 0.000 1.059 13 T CA 0.858 62.938 62.100 -0.033 0.000 1.137 13 T CB -0.292 68.592 68.868 0.027 0.000 0.879 13 T HN 0.342 nan 8.240 nan 0.000 0.467 14 A N 2.309 125.096 122.820 -0.055 0.000 1.851 14 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 14 A C 2.435 179.859 177.584 -0.267 0.000 1.195 14 A CA 1.505 53.514 52.037 -0.045 0.000 0.622 14 A CB -1.093 17.869 19.000 -0.065 0.000 0.831 14 A HN 0.508 nan 8.150 nan 0.000 0.444 15 L N -0.811 120.147 121.223 -0.442 0.000 1.997 15 L HA -0.295 4.045 4.340 -0.000 0.000 0.216 15 L C 3.098 179.687 176.870 -0.468 0.000 1.074 15 L CA 1.528 56.029 54.840 -0.565 0.000 0.763 15 L CB -0.675 40.868 42.059 -0.859 0.000 0.890 15 L HN 0.483 nan 8.230 nan 0.000 0.434 16 A N -1.223 121.310 122.820 -0.479 0.000 1.969 16 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 16 A C 2.496 180.041 177.584 -0.065 0.000 1.169 16 A CA 1.818 53.709 52.037 -0.242 0.000 0.635 16 A CB -0.463 18.438 19.000 -0.164 0.000 0.810 16 A HN 0.361 nan 8.150 nan 0.000 0.445 17 S N -0.082 115.581 115.700 -0.062 0.000 2.348 17 S HA -0.121 4.349 4.470 -0.000 0.000 0.221 17 S C 1.800 176.407 174.600 0.012 0.000 1.033 17 S CA 1.553 59.755 58.200 0.004 0.000 1.010 17 S CB -0.472 62.757 63.200 0.049 0.000 0.891 17 S HN 0.561 nan 8.310 nan 0.000 0.442 18 I N 1.173 121.725 120.570 -0.029 0.000 2.361 18 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 18 I C 2.494 178.683 176.117 0.121 0.000 1.133 18 I CA 1.127 62.423 61.300 -0.007 0.000 1.413 18 I CB -0.320 37.623 38.000 -0.096 0.000 1.073 18 I HN 0.262 nan 8.210 nan 0.000 0.424 19 K N 1.038 121.579 120.400 0.235 0.000 2.007 19 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 19 K C 2.200 178.908 176.600 0.181 0.000 1.047 19 K CA 1.040 57.538 56.287 0.352 0.000 0.937 19 K CB -0.100 32.672 32.500 0.452 0.000 0.718 19 K HN 0.029 nan 8.250 nan 0.000 0.438 20 L N 1.620 122.914 121.223 0.118 0.000 2.030 20 L HA -0.180 4.160 4.340 -0.000 0.000 0.222 20 L C 0.626 177.524 176.870 0.048 0.000 1.082 20 L CA 1.839 56.725 54.840 0.077 0.000 0.785 20 L CB -0.358 41.733 42.059 0.054 0.000 0.895 20 L HN 0.174 nan 8.230 nan 0.000 0.439 21 I N 0.096 120.681 120.570 0.025 0.000 2.361 21 I HA 0.146 4.316 4.170 -0.000 0.000 0.282 21 I C 0.052 176.133 176.117 -0.060 0.000 1.075 21 I CA -0.299 60.994 61.300 -0.013 0.000 1.205 21 I CB 0.481 38.474 38.000 -0.012 0.000 1.406 21 I HN 0.113 nan 8.210 nan 0.000 0.481 22 Q N 5.281 125.018 119.800 -0.105 0.000 2.430 22 Q HA 0.079 4.419 4.340 -0.000 0.000 0.263 22 Q C 0.562 176.335 176.000 -0.378 0.000 1.319 22 Q CA -0.079 55.543 55.803 -0.302 0.000 0.926 22 Q CB 0.136 28.598 28.738 -0.461 0.000 1.522 22 Q HN 0.781 nan 8.270 nan 0.000 0.506 23 A N 2.048 124.709 122.820 -0.265 0.000 3.173 23 A HA 0.198 4.518 4.320 -0.000 0.000 0.304 23 A C 1.368 178.819 177.584 -0.221 0.000 1.318 23 A CA -0.412 51.502 52.037 -0.206 0.000 1.069 23 A CB 0.047 18.984 19.000 -0.106 0.000 1.147 23 A HN 0.728 nan 8.150 nan 0.000 0.547 24 S N 0.943 116.438 115.700 -0.341 0.000 2.392 24 S HA -0.274 4.196 4.470 -0.000 0.000 0.232 24 S C 2.024 176.562 174.600 -0.103 0.000 1.041 24 S CA 1.573 59.649 58.200 -0.206 0.000 1.026 24 S CB -0.578 62.490 63.200 -0.219 0.000 0.845 24 S HN 1.240 nan 8.310 nan 0.000 0.465 25 A N 1.667 124.426 122.820 -0.103 0.000 1.948 25 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 25 A C 2.434 179.997 177.584 -0.035 0.000 1.177 25 A CA 1.949 53.952 52.037 -0.055 0.000 0.636 25 A CB -1.299 17.672 19.000 -0.047 0.000 0.815 25 A HN 0.495 nan 8.150 nan 0.000 0.449 26 V N 0.352 120.235 119.914 -0.052 0.000 2.233 26 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 26 V C 1.736 177.796 176.094 -0.056 0.000 1.050 26 V CA 1.655 63.929 62.300 -0.043 0.000 1.010 26 V CB -0.959 30.783 31.823 -0.134 0.000 0.637 26 V HN 0.512 nan 8.190 nan 0.000 0.444 27 L N 0.034 121.205 121.223 -0.086 0.000 2.464 27 L HA 0.232 4.572 4.340 -0.000 0.000 0.224 27 L C 0.160 177.016 176.870 -0.022 0.000 1.219 27 L CA -0.109 54.700 54.840 -0.051 0.000 0.831 27 L CB -0.188 41.844 42.059 -0.045 0.000 1.284 27 L HN 0.139 nan 8.230 nan 0.000 0.522 28 D N 1.303 121.696 120.400 -0.012 0.000 2.930 28 D HA 0.443 5.083 4.640 -0.000 0.000 0.304 28 D C -0.587 175.702 176.300 -0.018 0.000 1.298 28 D CA 0.068 54.062 54.000 -0.009 0.000 0.949 28 D CB 0.441 41.241 40.800 0.001 0.000 1.013 28 D HN 0.201 nan 8.370 nan 0.000 0.510 29 L N 0.199 121.415 121.223 -0.011 0.000 2.330 29 L HA 0.466 4.806 4.340 -0.000 0.000 0.271 29 L C 1.024 177.898 176.870 0.007 0.000 1.013 29 L CA -0.851 53.988 54.840 -0.002 0.000 0.816 29 L CB 1.857 43.943 42.059 0.045 0.000 1.287 29 L HN -0.030 nan 8.230 nan 0.000 0.435 30 T N -3.438 111.127 114.554 0.017 0.000 2.922 30 T HA 0.186 4.536 4.350 -0.000 0.000 0.285 30 T C 0.805 175.535 174.700 0.049 0.000 1.005 30 T CA -0.634 61.479 62.100 0.021 0.000 1.061 30 T CB 1.483 70.368 68.868 0.028 0.000 1.007 30 T HN 0.752 nan 8.240 nan 0.000 0.502 31 E N 0.514 120.725 120.200 0.018 0.000 2.233 31 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 31 E C 0.963 177.621 176.600 0.096 0.000 1.004 31 E CA 1.730 58.141 56.400 0.018 0.000 0.819 31 E CB 0.014 29.707 29.700 -0.013 0.000 0.738 31 E HN 0.680 nan 8.360 nan 0.000 0.478 32 D N 0.295 120.757 120.400 0.103 0.000 2.137 32 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 32 D C 1.475 177.939 176.300 0.273 0.000 0.970 32 D CA 0.691 54.779 54.000 0.147 0.000 0.837 32 D CB -0.358 40.516 40.800 0.123 0.000 0.981 32 D HN 0.168 nan 8.370 nan 0.000 0.475 33 D N 0.301 120.835 120.400 0.223 0.000 2.104 33 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 33 D C 1.853 178.269 176.300 0.194 0.000 0.994 33 D CA 0.446 54.539 54.000 0.156 0.000 0.830 33 D CB -0.562 40.209 40.800 -0.048 0.000 0.959 33 D HN 0.130 nan 8.370 nan 0.000 0.452 34 F N 1.527 121.485 119.950 0.013 0.000 2.147 34 F HA -0.264 4.263 4.527 -0.000 0.000 0.301 34 F C 2.025 177.864 175.800 0.066 0.000 1.084 34 F CA 1.695 59.684 58.000 -0.018 0.000 1.268 34 F CB -0.029 38.932 39.000 -0.065 0.000 1.009 34 F HN -0.129 nan 8.300 nan 0.000 0.486 35 D N -0.444 120.132 120.400 0.293 0.000 2.097 35 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 35 D C 2.174 178.591 176.300 0.195 0.000 0.989 35 D CA 1.635 55.754 54.000 0.199 0.000 0.827 35 D CB -0.424 40.455 40.800 0.132 0.000 0.966 35 D HN 0.244 nan 8.370 nan 0.000 0.456 36 F N 0.811 120.729 119.950 -0.053 0.000 2.015 36 F HA -0.217 4.310 4.527 0.000 0.000 0.297 36 F C 2.578 178.388 175.800 0.017 0.000 1.141 36 F CA 1.149 59.073 58.000 -0.127 0.000 1.192 36 F CB -1.024 37.782 39.000 -0.324 0.000 0.957 36 F HN 0.013 nan 8.300 nan 0.000 0.491 37 L N -0.461 120.886 121.223 0.207 0.000 1.987 37 L HA -0.314 4.026 4.340 -0.000 0.000 0.230 37 L C 2.039 179.063 176.870 0.257 0.000 1.089 37 L CA 2.454 57.422 54.840 0.214 0.000 0.802 37 L CB -1.353 40.635 42.059 -0.119 0.000 0.905 37 L HN 0.355 nan 8.230 nan 0.000 0.441 38 T N -3.072 111.488 114.554 0.009 0.000 3.393 38 T HA 0.130 4.480 4.350 -0.000 0.000 0.248 38 T C 0.445 175.231 174.700 0.143 0.000 0.992 38 T CA 0.088 62.217 62.100 0.048 0.000 0.929 38 T CB -0.414 68.372 68.868 -0.136 0.000 1.065 38 T HN 0.363 nan 8.240 nan 0.000 0.597 39 S N 0.731 116.548 115.700 0.195 0.000 2.651 39 S HA 0.390 4.860 4.470 -0.000 0.000 0.291 39 S C 0.593 175.161 174.600 -0.054 0.000 1.141 39 S CA -0.869 57.391 58.200 0.099 0.000 1.027 39 S CB 1.263 64.518 63.200 0.093 0.000 1.043 39 S HN 0.142 nan 8.310 nan 0.000 0.530 40 N N 1.119 119.679 118.700 -0.232 0.000 2.413 40 N HA 0.118 4.858 4.740 -0.000 0.000 0.207 40 N C -0.751 174.608 175.510 -0.252 0.000 1.206 40 N CA 0.008 52.722 53.050 -0.561 0.000 0.832 40 N CB -0.510 37.759 38.487 -0.362 0.000 1.037 40 N HN 0.560 nan 8.380 nan 0.000 0.467 41 K N -0.242 120.119 120.400 -0.066 0.000 2.159 41 K HA 0.335 4.655 4.320 -0.000 0.000 0.266 41 K C -0.360 176.322 176.600 0.136 0.000 0.975 41 K CA -0.838 55.465 56.287 0.027 0.000 0.865 41 K CB 2.360 34.882 32.500 0.037 0.000 1.087 41 K HN -0.200 nan 8.250 nan 0.000 0.446 42 V N 2.454 122.423 119.914 0.091 0.000 2.740 42 V HA 0.008 4.128 4.120 -0.000 0.000 0.303 42 V C -0.200 176.073 176.094 0.300 0.000 1.054 42 V CA -0.251 62.121 62.300 0.119 0.000 1.106 42 V CB -0.059 31.800 31.823 0.059 0.000 0.957 42 V HN 0.591 nan 8.190 nan 0.000 0.486 43 W N 4.493 125.797 121.300 0.006 0.000 2.315 43 W HA 0.619 5.279 4.660 -0.000 0.000 0.316 43 W C 0.054 176.582 176.519 0.014 0.000 1.211 43 W CA -1.082 56.278 57.345 0.025 0.000 1.201 43 W CB 0.189 29.678 29.460 0.049 0.000 1.184 43 W HN 0.352 nan 8.180 nan 0.000 0.544 44 I N 2.169 122.866 120.570 0.211 0.000 2.822 44 I HA 0.322 4.492 4.170 -0.000 0.000 0.312 44 I C 1.227 177.411 176.117 0.113 0.000 1.011 44 I CA -1.040 60.333 61.300 0.122 0.000 1.105 44 I CB 1.512 39.551 38.000 0.065 0.000 1.291 44 I HN 0.495 nan 8.210 nan 0.000 0.474 45 A N 1.420 124.289 122.820 0.082 0.000 2.263 45 A HA -0.036 4.284 4.320 -0.000 0.000 0.205 45 A C 1.463 179.078 177.584 0.050 0.000 1.226 45 A CA 1.217 53.296 52.037 0.070 0.000 0.810 45 A CB -1.214 17.818 19.000 0.054 0.000 0.784 45 A HN 0.883 nan 8.150 nan 0.000 0.486 46 T N -4.460 110.120 114.554 0.044 0.000 3.001 46 T HA 0.072 4.422 4.350 -0.000 0.000 0.251 46 T C 0.706 175.426 174.700 0.034 0.000 1.040 46 T CA 0.595 62.712 62.100 0.030 0.000 0.985 46 T CB 0.121 68.999 68.868 0.017 0.000 1.011 46 T HN 0.360 nan 8.240 nan 0.000 0.509 47 D N 1.124 121.549 120.400 0.041 0.000 2.389 47 D HA 0.140 4.780 4.640 -0.000 0.000 0.206 47 D C 1.959 178.264 176.300 0.007 0.000 1.055 47 D CA -0.075 53.956 54.000 0.051 0.000 0.856 47 D CB 0.118 40.924 40.800 0.011 0.000 0.957 47 D HN 0.322 nan 8.370 nan 0.000 0.509 48 R N 1.803 122.325 120.500 0.037 0.000 2.159 48 R HA -0.246 4.094 4.340 -0.000 0.000 0.249 48 R C 2.215 178.510 176.300 -0.009 0.000 1.136 48 R CA 2.600 58.728 56.100 0.046 0.000 0.951 48 R CB -0.206 30.134 30.300 0.067 0.000 0.876 48 R HN 0.173 nan 8.270 nan 0.000 0.440 49 S N 0.147 115.838 115.700 -0.015 0.000 2.370 49 S HA -0.132 4.338 4.470 -0.000 0.000 0.226 49 S C 1.752 176.282 174.600 -0.116 0.000 1.033 49 S CA 1.036 59.212 58.200 -0.040 0.000 1.011 49 S CB -0.339 62.849 63.200 -0.020 0.000 0.852 49 S HN 0.367 nan 8.310 nan 0.000 0.457 50 R N 1.746 122.143 120.500 -0.171 0.000 2.316 50 R HA 0.336 4.676 4.340 -0.000 0.000 0.202 50 R C 2.311 178.273 176.300 -0.563 0.000 1.029 50 R CA 0.861 56.719 56.100 -0.404 0.000 1.018 50 R CB -1.436 28.511 30.300 -0.587 0.000 0.888 50 R HN 0.619 nan 8.270 nan 0.000 0.471 51 A N 1.445 124.025 122.820 -0.399 0.000 1.832 51 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 51 A C 2.305 179.787 177.584 -0.169 0.000 1.204 51 A CA 0.790 52.579 52.037 -0.413 0.000 0.606 51 A CB -0.394 18.508 19.000 -0.164 0.000 0.849 51 A HN 0.100 nan 8.150 nan 0.000 0.445 52 R N -0.508 119.947 120.500 -0.075 0.000 2.094 52 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 52 R C 2.500 178.748 176.300 -0.087 0.000 1.137 52 R CA 1.896 57.972 56.100 -0.040 0.000 0.943 52 R CB -0.443 29.847 30.300 -0.016 0.000 0.850 52 R HN 0.577 nan 8.270 nan 0.000 0.433 53 R N -0.023 120.401 120.500 -0.127 0.000 2.159 53 R HA -0.237 4.103 4.340 -0.000 0.000 0.252 53 R C 2.278 178.488 176.300 -0.150 0.000 1.144 53 R CA 2.449 58.468 56.100 -0.134 0.000 0.961 53 R CB -0.460 29.734 30.300 -0.177 0.000 0.877 53 R HN 0.380 nan 8.270 nan 0.000 0.444 54 C N -0.821 118.343 119.300 -0.226 0.000 2.475 54 C HA 0.042 4.502 4.460 -0.000 0.000 0.279 54 C C 2.659 177.590 174.990 -0.098 0.000 1.322 54 C CA 0.123 59.022 59.018 -0.198 0.000 1.734 54 C CB -0.489 27.058 27.740 -0.321 0.000 2.005 54 C HN 0.382 nan 8.230 nan 0.000 0.495 55 V N 1.131 121.010 119.914 -0.058 0.000 2.261 55 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 55 V C 2.466 178.524 176.094 -0.060 0.000 1.047 55 V CA 2.042 64.341 62.300 -0.001 0.000 1.015 55 V CB -0.766 31.083 31.823 0.043 0.000 0.642 55 V HN 0.573 nan 8.190 nan 0.000 0.446 56 E N 0.018 120.161 120.200 -0.096 0.000 2.097 56 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 56 E C 2.300 178.813 176.600 -0.145 0.000 1.000 56 E CA 1.419 57.712 56.400 -0.179 0.000 0.804 56 E CB -0.341 29.315 29.700 -0.073 0.000 0.740 56 E HN 0.605 nan 8.360 nan 0.000 0.454 57 A N 0.531 123.314 122.820 -0.062 0.000 1.940 57 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 57 A C 2.388 179.956 177.584 -0.027 0.000 1.176 57 A CA 1.349 53.371 52.037 -0.026 0.000 0.631 57 A CB -0.727 18.248 19.000 -0.041 0.000 0.814 57 A HN 0.372 nan 8.150 nan 0.000 0.446 58 C N -1.607 117.677 119.300 -0.027 0.000 2.475 58 C HA 0.039 4.499 4.460 -0.000 0.000 0.279 58 C C 2.695 177.660 174.990 -0.041 0.000 1.322 58 C CA 0.694 59.720 59.018 0.013 0.000 1.734 58 C CB -1.107 26.719 27.740 0.143 0.000 2.005 58 C HN 0.460 nan 8.230 nan 0.000 0.495 59 V N 0.107 119.963 119.914 -0.097 0.000 2.216 59 V HA -0.221 3.899 4.120 -0.000 0.000 0.242 59 V C 2.055 178.089 176.094 -0.101 0.000 1.042 59 V CA 2.069 64.288 62.300 -0.135 0.000 0.991 59 V CB -1.057 30.520 31.823 -0.410 0.000 0.633 59 V HN 0.428 nan 8.190 nan 0.000 0.449 60 Y N 1.606 121.926 120.300 0.034 0.000 2.569 60 Y HA 0.022 4.572 4.550 -0.000 0.000 0.293 60 Y C 2.277 178.194 175.900 0.027 0.000 1.144 60 Y CA 0.531 58.641 58.100 0.016 0.000 1.321 60 Y CB -1.462 36.989 38.460 -0.016 0.000 0.982 60 Y HN 0.256 nan 8.280 nan 0.000 0.558 61 G N -0.101 108.759 108.800 0.099 0.000 2.454 61 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.214 61 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.214 61 G C 1.768 176.687 174.900 0.031 0.000 1.217 61 G CA 1.456 46.587 45.100 0.053 0.000 0.799 61 G HN 0.409 nan 8.290 nan 0.000 0.538 62 T N 0.713 115.199 114.554 -0.113 0.000 2.778 62 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 62 T C 2.402 177.143 174.700 0.067 0.000 1.050 62 T CA 1.187 63.156 62.100 -0.220 0.000 1.137 62 T CB -0.342 68.147 68.868 -0.632 0.000 0.860 62 T HN 0.155 nan 8.240 nan 0.000 0.468 63 L N 1.106 122.428 121.223 0.165 0.000 1.970 63 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 63 L C 2.896 179.985 176.870 0.366 0.000 1.071 63 L CA 1.888 56.954 54.840 0.378 0.000 0.751 63 L CB -0.707 41.575 42.059 0.372 0.000 0.889 63 L HN 0.258 nan 8.230 nan 0.000 0.432 64 D N -0.483 120.080 120.400 0.271 0.000 2.221 64 D HA -0.239 4.401 4.640 -0.000 0.000 0.204 64 D C 1.924 178.362 176.300 0.229 0.000 0.982 64 D CA 1.423 55.554 54.000 0.218 0.000 0.857 64 D CB 0.024 40.925 40.800 0.168 0.000 0.934 64 D HN 0.291 nan 8.370 nan 0.000 0.475 65 F N 0.802 120.786 119.950 0.057 0.000 2.293 65 F HA -0.076 4.451 4.527 -0.000 0.000 0.297 65 F C 1.454 177.268 175.800 0.024 0.000 1.089 65 F CA 0.763 58.775 58.000 0.019 0.000 1.377 65 F CB 0.397 39.386 39.000 -0.020 0.000 1.051 65 F HN -0.287 nan 8.300 nan 0.000 0.511 66 V N 0.993 121.047 119.914 0.233 0.000 2.933 66 V HA 0.355 4.475 4.120 -0.000 0.000 0.374 66 V C 1.413 177.505 176.094 -0.005 0.000 1.321 66 V CA 0.451 62.808 62.300 0.095 0.000 1.290 66 V CB -0.423 31.570 31.823 0.283 0.000 1.346 66 V HN 0.598 nan 8.190 nan 0.000 0.560 67 G N 0.206 109.009 108.800 0.006 0.000 2.343 67 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.264 67 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.264 67 G C 0.199 175.096 174.900 -0.005 0.000 0.989 67 G CA 0.575 45.647 45.100 -0.046 0.000 0.627 67 G HN 0.565 nan 8.290 nan 0.000 0.549 68 Y N 2.902 123.324 120.300 0.203 0.000 2.815 68 Y HA 0.260 4.810 4.550 -0.000 0.000 0.346 68 Y C -1.009 175.062 175.900 0.285 0.000 1.267 68 Y CA -0.809 57.469 58.100 0.296 0.000 1.604 68 Y CB -0.123 38.635 38.460 0.497 0.000 1.218 68 Y HN 0.168 nan 8.280 nan 0.000 0.527 69 P HA 0.002 nan 4.420 nan 0.000 0.272 69 P C 0.454 177.995 177.300 0.402 0.000 1.243 69 P CA -0.032 63.217 63.100 0.250 0.000 0.803 69 P CB 0.862 32.658 31.700 0.160 0.000 0.974 70 R N 0.349 121.006 120.500 0.262 0.000 1.860 70 R HA 0.167 4.507 4.340 -0.000 0.000 0.139 70 R C 0.349 176.841 176.300 0.321 0.000 0.745 70 R CA 1.575 57.770 56.100 0.158 0.000 1.556 70 R CB -0.827 29.439 30.300 -0.057 0.000 0.584 70 R HN 0.721 nan 8.270 nan 0.000 0.653 71 F N -4.198 115.733 119.950 -0.032 0.000 2.183 71 F HA -0.193 4.334 4.527 0.000 0.000 0.318 71 F C -2.940 172.847 175.800 -0.021 0.000 0.797 71 F CA -1.129 56.865 58.000 -0.010 0.000 0.912 71 F CB -1.696 37.333 39.000 0.048 0.000 4.135 71 F HN 0.274 nan 8.300 nan 0.000 0.137 72 P HA 0.600 nan 4.420 nan 0.000 0.279 72 P C -1.063 176.093 177.300 -0.239 0.000 1.276 72 P CA 0.231 63.288 63.100 -0.072 0.000 0.801 72 P CB 1.368 33.112 31.700 0.073 0.000 1.127 73 A N 0.937 123.772 122.820 0.025 0.000 2.312 73 A HA 0.662 4.982 4.320 -0.000 0.000 0.326 73 A C -2.410 175.130 177.584 -0.074 0.000 1.172 73 A CA -1.635 50.383 52.037 -0.031 0.000 0.821 73 A CB -0.415 18.592 19.000 0.012 0.000 1.166 73 A HN 0.349 nan 8.150 nan 0.000 0.493 74 P HA 0.254 nan 4.420 nan 0.000 0.280 74 P C 1.138 178.246 177.300 -0.320 0.000 1.244 74 P CA -0.466 62.433 63.100 -0.335 0.000 0.784 74 P CB 1.105 32.391 31.700 -0.690 0.000 0.913 75 V N 3.341 123.082 119.914 -0.290 0.000 2.252 75 V HA -0.335 3.785 4.120 -0.000 0.000 0.255 75 V C 2.166 178.071 176.094 -0.316 0.000 1.071 75 V CA 2.294 64.406 62.300 -0.313 0.000 1.050 75 V CB -1.036 30.510 31.823 -0.461 0.000 0.654 75 V HN 0.721 nan 8.190 nan 0.000 0.448 76 E N -0.703 119.263 120.200 -0.389 0.000 2.209 76 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 76 E C 2.130 178.783 176.600 0.089 0.000 0.993 76 E CA 1.477 57.829 56.400 -0.079 0.000 0.819 76 E CB -0.444 29.303 29.700 0.078 0.000 0.745 76 E HN 0.575 nan 8.360 nan 0.000 0.477 77 F N 1.308 121.131 119.950 -0.213 0.000 2.163 77 F HA 0.054 4.581 4.527 -0.000 0.000 0.297 77 F C 2.373 178.142 175.800 -0.051 0.000 1.094 77 F CA -0.106 57.700 58.000 -0.323 0.000 1.290 77 F CB -0.698 37.933 39.000 -0.614 0.000 1.017 77 F HN -0.063 nan 8.300 nan 0.000 0.483 78 I N -0.120 120.520 120.570 0.117 0.000 2.208 78 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 78 I C 2.608 178.785 176.117 0.099 0.000 1.097 78 I CA 1.195 62.535 61.300 0.067 0.000 1.363 78 I CB -0.774 37.221 38.000 -0.007 0.000 1.051 78 I HN 0.043 nan 8.210 nan 0.000 0.413 79 A N 0.992 123.875 122.820 0.105 0.000 1.865 79 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 79 A C 2.600 180.282 177.584 0.163 0.000 1.191 79 A CA 2.106 54.228 52.037 0.141 0.000 0.623 79 A CB -1.007 18.118 19.000 0.208 0.000 0.826 79 A HN 0.433 nan 8.150 nan 0.000 0.444 80 A N -0.633 122.326 122.820 0.232 0.000 1.917 80 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 80 A C 2.271 180.014 177.584 0.264 0.000 1.182 80 A CA 2.121 54.343 52.037 0.308 0.000 0.633 80 A CB -1.130 18.125 19.000 0.425 0.000 0.819 80 A HN 0.460 nan 8.150 nan 0.000 0.448 81 V N 0.183 120.212 119.914 0.192 0.000 2.255 81 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 81 V C 2.321 178.469 176.094 0.089 0.000 1.051 81 V CA 2.049 64.404 62.300 0.092 0.000 1.018 81 V CB -0.619 31.271 31.823 0.112 0.000 0.641 81 V HN 0.596 nan 8.190 nan 0.000 0.445 82 I N -0.020 120.607 120.570 0.094 0.000 3.010 82 I HA -0.179 3.991 4.170 -0.000 0.000 0.271 82 I C 2.192 178.325 176.117 0.028 0.000 1.293 82 I CA 1.032 62.374 61.300 0.069 0.000 1.452 82 I CB -0.349 37.688 38.000 0.062 0.000 1.082 82 I HN 0.331 nan 8.210 nan 0.000 0.484 83 A N -0.631 122.189 122.820 -0.001 0.000 1.993 83 A HA -0.002 4.318 4.320 -0.000 0.000 0.207 83 A C 1.793 179.238 177.584 -0.232 0.000 1.224 83 A CA 0.343 52.301 52.037 -0.132 0.000 0.749 83 A CB -0.283 18.590 19.000 -0.213 0.000 0.884 83 A HN 0.303 nan 8.150 nan 0.000 0.467 84 Y N -2.216 117.993 120.300 -0.151 0.000 2.397 84 Y HA 0.015 4.565 4.550 -0.000 0.000 0.292 84 Y C 1.473 177.304 175.900 -0.114 0.000 1.115 84 Y CA 1.097 59.056 58.100 -0.236 0.000 1.208 84 Y CB 0.094 38.256 38.460 -0.497 0.000 1.046 84 Y HN 0.376 nan 8.280 nan 0.000 0.552 85 Y N -1.270 119.099 120.300 0.115 0.000 2.485 85 Y HA 0.364 4.914 4.550 0.000 0.000 0.260 85 Y C 0.053 175.947 175.900 -0.011 0.000 1.173 85 Y CA -0.962 57.136 58.100 -0.003 0.000 1.252 85 Y CB -0.089 38.333 38.460 -0.063 0.000 1.123 85 Y HN -0.298 nan 8.280 nan 0.000 0.524 86 V N 0.270 120.270 119.914 0.144 0.000 2.680 86 V HA 0.196 4.316 4.120 -0.000 0.000 0.309 86 V C -0.071 176.046 176.094 0.038 0.000 1.052 86 V CA -1.336 61.023 62.300 0.099 0.000 0.908 86 V CB 2.040 33.875 31.823 0.020 0.000 1.001 86 V HN 0.171 nan 8.190 nan 0.000 0.431 87 H N 6.883 125.934 119.070 -0.032 0.000 2.764 87 H HA 0.160 4.716 4.556 0.000 0.000 0.341 87 H C -1.617 173.641 175.328 -0.117 0.000 1.072 87 H CA -1.405 54.613 56.048 -0.051 0.000 1.444 87 H CB 2.112 31.865 29.762 -0.016 0.000 1.458 87 H HN 0.371 nan 8.280 nan 0.000 0.572 88 P HA -0.152 nan 4.420 nan 0.000 0.227 88 P C 1.303 178.531 177.300 -0.120 0.000 1.145 88 P CA 0.599 63.519 63.100 -0.300 0.000 0.769 88 P CB 0.265 31.738 31.700 -0.378 0.000 0.769 89 V N 0.125 120.097 119.914 0.098 0.000 2.951 89 V HA -0.021 4.099 4.120 -0.000 0.000 0.255 89 V C 1.909 177.906 176.094 -0.161 0.000 1.088 89 V CA 1.377 63.706 62.300 0.049 0.000 1.109 89 V CB -0.710 31.199 31.823 0.144 0.000 0.724 89 V HN 0.225 nan 8.190 nan 0.000 0.471 90 N N -0.697 117.814 118.700 -0.315 0.000 2.197 90 N HA 0.241 4.981 4.740 -0.000 0.000 0.201 90 N C 1.682 176.905 175.510 -0.479 0.000 1.148 90 N CA 0.129 52.835 53.050 -0.573 0.000 0.883 90 N CB 0.775 38.472 38.487 -1.318 0.000 1.012 90 N HN 0.342 nan 8.380 nan 0.000 0.507 91 I N 2.058 122.430 120.570 -0.330 0.000 2.147 91 I HA -0.397 3.773 4.170 -0.000 0.000 0.245 91 I C 2.413 178.317 176.117 -0.355 0.000 1.059 91 I CA 1.601 62.751 61.300 -0.251 0.000 1.320 91 I CB -0.215 37.717 38.000 -0.114 0.000 1.021 91 I HN 0.187 nan 8.210 nan 0.000 0.415 92 Q N 0.090 119.627 119.800 -0.438 0.000 2.002 92 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 92 Q C 2.311 178.126 176.000 -0.310 0.000 0.988 92 Q CA 2.509 58.014 55.803 -0.497 0.000 0.843 92 Q CB -1.086 27.422 28.738 -0.383 0.000 0.908 92 Q HN 0.663 nan 8.270 nan 0.000 0.420 93 T N -1.069 113.332 114.554 -0.255 0.000 2.962 93 T HA 0.058 4.408 4.350 -0.000 0.000 0.270 93 T C 1.902 176.545 174.700 -0.094 0.000 1.088 93 T CA 1.130 63.142 62.100 -0.146 0.000 1.127 93 T CB -0.077 68.731 68.868 -0.099 0.000 0.883 93 T HN 0.288 nan 8.240 nan 0.000 0.493 94 A N 0.583 123.291 122.820 -0.186 0.000 1.874 94 A HA 0.082 4.402 4.320 -0.000 0.000 0.214 94 A C 2.763 180.336 177.584 -0.019 0.000 1.189 94 A CA 1.130 53.130 52.037 -0.061 0.000 0.615 94 A CB -1.266 17.650 19.000 -0.140 0.000 0.830 94 A HN 0.693 nan 8.150 nan 0.000 0.443 95 C N -0.772 118.484 119.300 -0.074 0.000 2.411 95 C HA -0.052 4.408 4.460 -0.000 0.000 0.279 95 C C 2.531 177.506 174.990 -0.024 0.000 1.288 95 C CA 0.950 59.947 59.018 -0.035 0.000 1.764 95 C CB -1.544 26.165 27.740 -0.052 0.000 1.974 95 C HN 0.630 nan 8.230 nan 0.000 0.498 96 L N 0.200 121.396 121.223 -0.044 0.000 2.201 96 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 96 L C 2.100 178.981 176.870 0.017 0.000 1.105 96 L CA 1.315 56.145 54.840 -0.017 0.000 0.775 96 L CB -0.191 41.852 42.059 -0.027 0.000 0.913 96 L HN 0.375 nan 8.230 nan 0.000 0.440 97 I N -1.007 119.587 120.570 0.041 0.000 3.251 97 I HA -0.165 4.005 4.170 -0.000 0.000 0.277 97 I C 1.676 177.820 176.117 0.046 0.000 1.268 97 I CA 0.307 61.646 61.300 0.065 0.000 1.449 97 I CB 0.064 38.139 38.000 0.124 0.000 1.083 97 I HN 0.273 nan 8.210 nan 0.000 0.464 98 M N -0.360 119.259 119.600 0.032 0.000 2.461 98 M HA 0.139 4.619 4.480 -0.000 0.000 0.255 98 M C 1.006 177.313 176.300 0.011 0.000 1.137 98 M CA 0.307 55.618 55.300 0.018 0.000 1.086 98 M CB -0.762 31.844 32.600 0.010 0.000 1.356 98 M HN 0.143 nan 8.290 nan 0.000 0.487 99 E N 1.698 121.904 120.200 0.011 0.000 2.442 99 E HA 0.291 4.641 4.350 -0.000 0.000 0.262 99 E C 0.187 176.795 176.600 0.013 0.000 1.004 99 E CA 0.790 57.194 56.400 0.007 0.000 0.928 99 E CB 0.511 30.216 29.700 0.008 0.000 0.937 99 E HN 0.457 nan 8.360 nan 0.000 0.446 100 G N 1.969 110.776 108.800 0.011 0.000 2.731 100 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.686 100 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.686 100 G C -0.337 174.580 174.900 0.028 0.000 1.395 100 G CA -0.344 44.768 45.100 0.020 0.000 0.870 100 G HN 0.843 nan 8.290 nan 0.000 0.591 101 A N 1.568 124.410 122.820 0.037 0.000 2.807 101 A HA 0.594 4.914 4.320 -0.000 0.000 0.307 101 A C 0.616 178.246 177.584 0.078 0.000 1.532 101 A CA 0.077 52.145 52.037 0.052 0.000 1.215 101 A CB -0.053 18.980 19.000 0.055 0.000 1.127 101 A HN 0.608 nan 8.150 nan 0.000 0.543 102 E N 1.506 121.749 120.200 0.073 0.000 2.257 102 E HA 0.214 4.564 4.350 -0.000 0.000 0.278 102 E C -0.314 176.362 176.600 0.127 0.000 1.049 102 E CA -0.367 56.094 56.400 0.102 0.000 0.876 102 E CB 0.761 30.505 29.700 0.073 0.000 1.035 102 E HN 0.643 nan 8.360 nan 0.000 0.419 103 F N 3.713 123.674 119.950 0.018 0.000 2.607 103 F HA -0.004 4.523 4.527 -0.000 0.000 0.374 103 F C 0.469 176.281 175.800 0.020 0.000 1.104 103 F CA -0.108 57.903 58.000 0.017 0.000 1.296 103 F CB 0.482 39.489 39.000 0.012 0.000 1.085 103 F HN 0.335 nan 8.300 nan 0.000 0.584 104 T N 2.477 116.467 114.554 -0.940 0.000 2.910 104 T HA 0.273 4.623 4.350 -0.000 0.000 0.279 104 T C 1.055 175.270 174.700 -0.809 0.000 0.989 104 T CA -0.109 61.564 62.100 -0.711 0.000 0.968 104 T CB 1.084 69.754 68.868 -0.332 0.000 1.135 104 T HN 0.781 nan 8.240 nan 0.000 0.562 105 E N 1.768 121.744 120.200 -0.373 0.000 2.081 105 E HA -0.329 4.021 4.350 -0.000 0.000 0.235 105 E C 0.571 177.051 176.600 -0.200 0.000 1.043 105 E CA 1.842 58.112 56.400 -0.218 0.000 0.924 105 E CB -0.459 29.160 29.700 -0.135 0.000 0.821 105 E HN 0.641 nan 8.360 nan 0.000 0.517 106 N N -0.446 118.148 118.700 -0.176 0.000 2.110 106 N HA 0.275 5.015 4.740 -0.000 0.000 0.230 106 N C -0.582 174.859 175.510 -0.116 0.000 1.353 106 N CA -0.143 52.842 53.050 -0.109 0.000 0.807 106 N CB 0.800 39.249 38.487 -0.063 0.000 1.244 106 N HN 0.135 nan 8.380 nan 0.000 0.504 107 I N 1.795 122.258 120.570 -0.177 0.000 2.634 107 I HA 0.111 4.281 4.170 -0.000 0.000 0.284 107 I C 0.882 176.952 176.117 -0.078 0.000 1.124 107 I CA -0.326 60.877 61.300 -0.161 0.000 1.417 107 I CB 0.744 38.595 38.000 -0.247 0.000 1.396 107 I HN -0.067 nan 8.210 nan 0.000 0.571 108 I N 5.998 126.546 120.570 -0.036 0.000 3.148 108 I HA -0.188 3.982 4.170 -0.000 0.000 0.317 108 I C 0.575 176.709 176.117 0.028 0.000 1.237 108 I CA 0.728 62.035 61.300 0.011 0.000 1.423 108 I CB -0.732 37.289 38.000 0.035 0.000 1.352 108 I HN 0.569 nan 8.210 nan 0.000 0.526 109 N N 4.944 123.671 118.700 0.046 0.000 2.509 109 N HA 0.316 5.056 4.740 -0.000 0.000 0.287 109 N C 0.880 176.421 175.510 0.053 0.000 1.121 109 N CA 0.762 53.852 53.050 0.066 0.000 0.977 109 N CB 1.823 40.370 38.487 0.099 0.000 1.167 109 N HN 0.921 nan 8.380 nan 0.000 0.476 110 G N 0.103 108.935 108.800 0.052 0.000 2.159 110 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.227 110 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.227 110 G C 0.466 175.389 174.900 0.039 0.000 0.986 110 G CA 0.305 45.429 45.100 0.040 0.000 0.651 110 G HN 0.444 nan 8.290 nan 0.000 0.523 111 V N -0.638 119.303 119.914 0.045 0.000 3.539 111 V HA 0.270 4.390 4.120 -0.000 0.000 0.262 111 V C 1.053 177.174 176.094 0.044 0.000 1.381 111 V CA 0.448 62.776 62.300 0.046 0.000 1.060 111 V CB 0.275 32.134 31.823 0.059 0.000 0.842 111 V HN 0.408 nan 8.190 nan 0.000 0.445 112 E N 2.661 122.889 120.200 0.046 0.000 2.341 112 E HA 0.152 4.502 4.350 -0.000 0.000 0.256 112 E C -0.246 176.375 176.600 0.035 0.000 1.125 112 E CA 0.205 56.632 56.400 0.045 0.000 0.939 112 E CB 0.146 29.883 29.700 0.061 0.000 0.991 112 E HN 0.478 nan 8.360 nan 0.000 0.458 113 R N 4.527 125.042 120.500 0.024 0.000 2.288 113 R HA 0.242 4.582 4.340 -0.000 0.000 0.326 113 R C -2.164 174.140 176.300 0.006 0.000 0.959 113 R CA -1.962 54.145 56.100 0.013 0.000 0.834 113 R CB 0.786 31.088 30.300 0.004 0.000 1.157 113 R HN 0.402 nan 8.270 nan 0.000 0.470 114 P HA -0.100 nan 4.420 nan 0.000 0.259 114 P C -0.244 177.052 177.300 -0.008 0.000 1.163 114 P CA 0.158 63.262 63.100 0.007 0.000 0.760 114 P CB 0.567 32.273 31.700 0.010 0.000 0.762 115 V N 4.887 124.794 119.914 -0.012 0.000 2.488 115 V HA 0.092 4.212 4.120 -0.000 0.000 0.277 115 V C 1.192 177.272 176.094 -0.023 0.000 1.046 115 V CA -0.261 62.020 62.300 -0.032 0.000 0.986 115 V CB 0.237 32.040 31.823 -0.035 0.000 0.989 115 V HN 0.485 nan 8.190 nan 0.000 0.475 116 K N 3.065 123.447 120.400 -0.030 0.000 2.295 116 K HA 0.430 4.750 4.320 -0.000 0.000 0.270 116 K C 1.183 177.780 176.600 -0.004 0.000 1.011 116 K CA 0.217 56.497 56.287 -0.011 0.000 0.953 116 K CB 1.067 33.561 32.500 -0.009 0.000 0.956 116 K HN 0.756 nan 8.250 nan 0.000 0.477 117 A N 2.559 125.387 122.820 0.013 0.000 1.832 117 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 117 A C 2.211 179.833 177.584 0.063 0.000 1.204 117 A CA 1.746 53.798 52.037 0.025 0.000 0.606 117 A CB -1.021 17.991 19.000 0.019 0.000 0.849 117 A HN 0.842 nan 8.150 nan 0.000 0.445 118 A N -0.379 122.488 122.820 0.079 0.000 1.940 118 A HA -0.301 4.019 4.320 -0.000 0.000 0.221 118 A C 1.908 179.578 177.584 0.143 0.000 1.190 118 A CA 2.348 54.464 52.037 0.133 0.000 0.647 118 A CB -0.747 18.313 19.000 0.100 0.000 0.821 118 A HN 0.666 nan 8.150 nan 0.000 0.457 119 E N -0.511 119.740 120.200 0.084 0.000 2.049 119 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 119 E C 1.931 178.584 176.600 0.089 0.000 1.007 119 E CA 1.469 57.911 56.400 0.069 0.000 0.809 119 E CB -0.285 29.383 29.700 -0.052 0.000 0.749 119 E HN 0.628 nan 8.360 nan 0.000 0.450 120 L N -0.258 120.991 121.223 0.042 0.000 2.043 120 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 120 L C 2.340 179.339 176.870 0.214 0.000 1.075 120 L CA 1.130 56.009 54.840 0.066 0.000 0.752 120 L CB -0.310 41.774 42.059 0.042 0.000 0.891 120 L HN 0.264 nan 8.230 nan 0.000 0.432 121 F N 0.235 120.212 119.950 0.045 0.000 2.206 121 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 121 F C 2.372 178.215 175.800 0.073 0.000 1.090 121 F CA 0.846 58.869 58.000 0.039 0.000 1.323 121 F CB -0.596 38.410 39.000 0.010 0.000 1.028 121 F HN 0.007 nan 8.300 nan 0.000 0.492 122 A N -0.281 122.583 122.820 0.073 0.000 1.933 122 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 122 A C 2.085 179.674 177.584 0.008 0.000 1.175 122 A CA 1.658 53.671 52.037 -0.041 0.000 0.628 122 A CB -1.367 17.677 19.000 0.075 0.000 0.814 122 A HN 0.351 nan 8.150 nan 0.000 0.444 123 F N 0.953 120.865 119.950 -0.064 0.000 2.163 123 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 123 F C 2.953 178.725 175.800 -0.047 0.000 1.094 123 F CA 1.715 59.688 58.000 -0.045 0.000 1.290 123 F CB -1.097 37.893 39.000 -0.016 0.000 1.017 123 F HN 0.367 nan 8.300 nan 0.000 0.483 124 T N -1.391 113.260 114.554 0.162 0.000 2.833 124 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 124 T C 2.140 176.820 174.700 -0.033 0.000 1.054 124 T CA 1.296 63.447 62.100 0.084 0.000 1.135 124 T CB -0.869 68.097 68.868 0.165 0.000 0.869 124 T HN 0.248 nan 8.240 nan 0.000 0.466 125 L N -0.054 121.081 121.223 -0.146 0.000 2.027 125 L HA 0.067 4.407 4.340 -0.000 0.000 0.206 125 L C 3.366 180.132 176.870 -0.173 0.000 1.074 125 L CA 1.248 55.955 54.840 -0.223 0.000 0.745 125 L CB -0.392 41.418 42.059 -0.415 0.000 0.898 125 L HN 0.152 nan 8.230 nan 0.000 0.433 126 R N -0.542 119.850 120.500 -0.180 0.000 2.081 126 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 126 R C 2.174 178.397 176.300 -0.128 0.000 1.131 126 R CA 1.398 57.393 56.100 -0.174 0.000 0.960 126 R CB -0.222 29.928 30.300 -0.251 0.000 0.856 126 R HN 0.200 nan 8.270 nan 0.000 0.436 127 V N 0.611 120.467 119.914 -0.096 0.000 2.427 127 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 127 V C 2.419 178.424 176.094 -0.148 0.000 1.051 127 V CA 1.414 63.669 62.300 -0.075 0.000 1.048 127 V CB -0.569 31.244 31.823 -0.018 0.000 0.666 127 V HN 0.297 nan 8.190 nan 0.000 0.456 128 R N 0.118 120.523 120.500 -0.158 0.000 2.152 128 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 128 R C 0.972 177.189 176.300 -0.139 0.000 1.117 128 R CA 0.986 56.979 56.100 -0.179 0.000 0.981 128 R CB -0.216 30.003 30.300 -0.136 0.000 0.870 128 R HN 0.535 nan 8.270 nan 0.000 0.451 129 A N -0.627 122.122 122.820 -0.118 0.000 2.279 129 A HA 0.507 4.827 4.320 -0.000 0.000 0.303 129 A C 0.111 177.648 177.584 -0.078 0.000 1.108 129 A CA -0.133 51.848 52.037 -0.094 0.000 0.830 129 A CB 0.904 19.846 19.000 -0.097 0.000 1.106 129 A HN 0.274 nan 8.150 nan 0.000 0.493 130 G N 1.333 110.099 108.800 -0.056 0.000 2.661 130 G HA2 0.346 4.306 3.960 -0.000 0.000 0.292 130 G HA3 0.346 4.306 3.960 -0.000 0.000 0.292 130 G C -0.211 174.668 174.900 -0.035 0.000 0.781 130 G CA -0.215 44.864 45.100 -0.035 0.000 1.860 130 G HN 0.601 nan 8.290 nan 0.000 0.512 131 N N 1.983 120.661 118.700 -0.037 0.000 2.697 131 N HA 0.053 4.793 4.740 -0.000 0.000 0.253 131 N C 0.925 176.423 175.510 -0.020 0.000 1.604 131 N CA -0.317 52.707 53.050 -0.043 0.000 0.772 131 N CB 1.320 39.757 38.487 -0.084 0.000 1.267 131 N HN 0.196 nan 8.380 nan 0.000 0.510 132 T N 0.152 114.715 114.554 0.014 0.000 2.929 132 T HA -0.097 4.253 4.350 -0.000 0.000 0.271 132 T C 1.164 175.893 174.700 0.049 0.000 1.085 132 T CA 1.039 63.170 62.100 0.052 0.000 1.125 132 T CB 0.090 69.000 68.868 0.070 0.000 0.874 132 T HN 0.376 nan 8.240 nan 0.000 0.494 133 D N 1.163 121.574 120.400 0.019 0.000 2.265 133 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 133 D C 2.065 178.373 176.300 0.013 0.000 0.977 133 D CA 0.604 54.613 54.000 0.016 0.000 0.871 133 D CB -0.424 40.372 40.800 -0.006 0.000 0.925 133 D HN 0.316 nan 8.370 nan 0.000 0.485 134 V N 1.073 120.978 119.914 -0.015 0.000 2.407 134 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 134 V C 2.610 178.755 176.094 0.085 0.000 1.055 134 V CA 1.085 63.374 62.300 -0.018 0.000 1.049 134 V CB -0.475 31.262 31.823 -0.143 0.000 0.662 134 V HN 0.174 nan 8.190 nan 0.000 0.455 135 L N 0.419 121.714 121.223 0.120 0.000 1.961 135 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 135 L C 2.992 179.953 176.870 0.152 0.000 1.075 135 L CA 2.183 57.132 54.840 0.181 0.000 0.749 135 L CB -1.399 40.795 42.059 0.225 0.000 0.890 135 L HN 0.558 nan 8.230 nan 0.000 0.433 136 T N -2.396 112.236 114.554 0.129 0.000 2.594 136 T HA -0.335 4.015 4.350 -0.000 0.000 0.266 136 T C 1.537 176.291 174.700 0.089 0.000 1.070 136 T CA 2.057 64.225 62.100 0.112 0.000 1.166 136 T CB -0.780 68.140 68.868 0.087 0.000 0.862 136 T HN 0.242 nan 8.240 nan 0.000 0.436 137 D N 2.103 122.540 120.400 0.062 0.000 2.092 137 D HA -0.004 4.636 4.640 -0.000 0.000 0.193 137 D C 2.627 178.946 176.300 0.032 0.000 0.994 137 D CA 1.696 55.720 54.000 0.041 0.000 0.828 137 D CB -0.944 39.872 40.800 0.026 0.000 0.963 137 D HN 0.635 nan 8.370 nan 0.000 0.450 138 A N 0.742 123.578 122.820 0.026 0.000 1.978 138 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 138 A C 2.094 179.633 177.584 -0.075 0.000 1.170 138 A CA 1.863 53.871 52.037 -0.049 0.000 0.636 138 A CB -0.557 18.389 19.000 -0.091 0.000 0.810 138 A HN 0.296 nan 8.150 nan 0.000 0.448 139 E N -0.359 119.877 120.200 0.060 0.000 2.107 139 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 139 E C 1.901 178.560 176.600 0.098 0.000 0.982 139 E CA 0.929 57.409 56.400 0.133 0.000 0.809 139 E CB -0.091 29.758 29.700 0.249 0.000 0.756 139 E HN 0.737 nan 8.360 nan 0.000 0.459 140 E N 0.466 120.716 120.200 0.084 0.000 2.077 140 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 140 E C 1.982 178.602 176.600 0.034 0.000 0.989 140 E CA 1.030 57.473 56.400 0.072 0.000 0.800 140 E CB -0.191 29.545 29.700 0.060 0.000 0.746 140 E HN 0.166 nan 8.360 nan 0.000 0.452 141 N N 0.927 119.629 118.700 0.003 0.000 2.061 141 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 141 N C 1.775 177.263 175.510 -0.037 0.000 1.030 141 N CA 1.305 54.343 53.050 -0.021 0.000 0.856 141 N CB -0.225 38.237 38.487 -0.042 0.000 1.023 141 N HN -0.049 nan 8.380 nan 0.000 0.424 142 V N 1.217 121.101 119.914 -0.051 0.000 2.287 142 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 142 V C 2.540 178.615 176.094 -0.032 0.000 1.053 142 V CA 1.776 64.028 62.300 -0.080 0.000 1.027 142 V CB -0.523 31.265 31.823 -0.059 0.000 0.646 142 V HN 0.356 nan 8.190 nan 0.000 0.447 143 R N -0.070 120.473 120.500 0.073 0.000 2.103 143 R HA -0.238 4.102 4.340 -0.000 0.000 0.234 143 R C 2.440 178.760 176.300 0.033 0.000 1.132 143 R CA 2.195 58.364 56.100 0.115 0.000 0.925 143 R CB -0.645 29.745 30.300 0.150 0.000 0.842 143 R HN 0.624 nan 8.270 nan 0.000 0.430 144 Q N 0.540 120.351 119.800 0.018 0.000 2.133 144 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 144 Q C 2.199 178.185 176.000 -0.022 0.000 0.991 144 Q CA 1.271 57.074 55.803 -0.000 0.000 0.867 144 Q CB -0.184 28.554 28.738 0.000 0.000 0.911 144 Q HN 0.114 nan 8.270 nan 0.000 0.417 145 K N 1.407 121.780 120.400 -0.045 0.000 2.044 145 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 145 K C 1.798 178.353 176.600 -0.075 0.000 1.049 145 K CA 1.388 57.635 56.287 -0.066 0.000 0.927 145 K CB -0.382 32.057 32.500 -0.102 0.000 0.713 145 K HN 0.287 nan 8.250 nan 0.000 0.443 146 L N 0.264 121.432 121.223 -0.092 0.000 2.549 146 L HA -0.074 4.266 4.340 -0.000 0.000 0.229 146 L C 2.271 179.118 176.870 -0.037 0.000 1.158 146 L CA 0.636 55.426 54.840 -0.083 0.000 0.842 146 L CB -0.158 41.854 42.059 -0.078 0.000 0.952 146 L HN 0.151 nan 8.230 nan 0.000 0.452 147 R N -0.528 119.957 120.500 -0.024 0.000 2.175 147 R HA 0.125 4.465 4.340 -0.000 0.000 0.202 147 R C 2.381 178.672 176.300 -0.015 0.000 1.018 147 R CA 0.798 56.890 56.100 -0.014 0.000 1.029 147 R CB -0.060 30.237 30.300 -0.004 0.000 0.959 147 R HN 0.219 nan 8.270 nan 0.000 0.480 148 A N 1.032 123.841 122.820 -0.018 0.000 2.014 148 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 148 A C 1.836 179.410 177.584 -0.017 0.000 1.163 148 A CA 0.990 53.018 52.037 -0.015 0.000 0.652 148 A CB -0.178 18.813 19.000 -0.016 0.000 0.808 148 A HN 0.272 nan 8.150 nan 0.000 0.449 149 E N -1.110 119.075 120.200 -0.024 0.000 2.347 149 E HA 0.107 4.457 4.350 -0.000 0.000 0.196 149 E C 1.052 177.642 176.600 -0.016 0.000 1.008 149 E CA 0.535 56.921 56.400 -0.023 0.000 0.852 149 E CB -0.158 29.520 29.700 -0.038 0.000 0.783 149 E HN 0.710 nan 8.360 nan 0.000 0.505 150 G N 0.058 108.849 108.800 -0.016 0.000 2.131 150 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.201 150 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.201 150 G C 0.518 175.412 174.900 -0.011 0.000 1.000 150 G CA 0.261 45.355 45.100 -0.011 0.000 0.680 150 G HN 0.190 nan 8.290 nan 0.000 0.514 151 V N 0.279 120.184 119.914 -0.015 0.000 3.499 151 V HA 0.567 4.687 4.120 -0.000 0.000 0.308 151 V C 0.839 176.923 176.094 -0.017 0.000 1.319 151 V CA 1.156 63.448 62.300 -0.013 0.000 1.194 151 V CB -0.687 31.128 31.823 -0.014 0.000 1.072 151 V HN 0.521 nan 8.190 nan 0.000 0.426 152 M N 0.000 119.591 119.600 -0.014 0.000 2.572 152 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 152 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 152 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 152 M HN 0.000 nan 8.290 nan 0.000 0.411