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 1ns5_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLQLVAVGTK XPDWVQTGFT EYLRRFPKDX PFELIEIPAG KRGKNADIKR DATA SEQUENCE ILDKEGEQXL AAAGKNRIVT LDIPGKPWDT PQLAAELERW KLDGRDVSLL DATA SEQUENCE IGGPEGLSPA CKAAAEQSWS LSALTLPHPL VRVLVAESLY RAWSITTNHP DATA SEQUENCE YHRE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.589 176.600 -0.019 0.000 0.988 2 K CA 0.000 56.297 56.287 0.016 0.000 0.838 2 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 3 L N 2.412 123.590 121.223 -0.075 0.000 2.272 3 L HA 0.389 4.729 4.340 -0.000 0.000 0.289 3 L C -0.273 176.373 176.870 -0.375 0.000 1.032 3 L CA -0.494 54.241 54.840 -0.175 0.000 0.810 3 L CB 1.523 43.505 42.059 -0.128 0.000 1.205 3 L HN 0.517 nan 8.230 nan 0.000 0.422 4 Q N 4.414 124.039 119.800 -0.292 0.000 2.339 4 Q HA 0.426 4.766 4.340 -0.000 0.000 0.268 4 Q C -1.386 174.473 176.000 -0.235 0.000 1.027 4 Q CA -0.592 55.050 55.803 -0.268 0.000 0.759 4 Q CB 1.782 30.426 28.738 -0.157 0.000 1.244 4 Q HN 0.634 nan 8.270 nan 0.000 0.464 5 L N 4.391 125.460 121.223 -0.258 0.000 2.319 5 L HA 0.351 4.691 4.340 -0.000 0.000 0.280 5 L C -0.811 176.010 176.870 -0.082 0.000 1.099 5 L CA -0.530 54.241 54.840 -0.115 0.000 0.828 5 L CB 1.246 43.291 42.059 -0.023 0.000 1.150 5 L HN 0.470 nan 8.230 nan 0.000 0.442 6 V N 4.371 124.247 119.914 -0.063 0.000 2.326 6 V HA 0.648 4.768 4.120 -0.000 0.000 0.281 6 V C 0.059 176.123 176.094 -0.050 0.000 1.015 6 V CA -0.447 61.819 62.300 -0.058 0.000 0.823 6 V CB 1.207 32.997 31.823 -0.055 0.000 1.009 6 V HN 0.825 nan 8.190 nan 0.000 0.436 7 A N 4.530 127.316 122.820 -0.056 0.000 2.393 7 A HA 0.841 5.161 4.320 -0.000 0.000 0.306 7 A C -0.764 176.792 177.584 -0.046 0.000 1.050 7 A CA -0.594 51.413 52.037 -0.050 0.000 0.724 7 A CB 1.863 20.822 19.000 -0.068 0.000 1.248 7 A HN 0.528 nan 8.150 nan 0.000 0.424 8 V N 1.616 121.506 119.914 -0.041 0.000 2.555 8 V HA 0.621 4.741 4.120 -0.000 0.000 0.286 8 V C 0.899 176.993 176.094 -0.000 0.000 1.044 8 V CA 1.431 63.702 62.300 -0.048 0.000 1.026 8 V CB 0.581 32.347 31.823 -0.095 0.000 0.981 8 V HN 2.067 nan 8.190 nan 0.000 0.480 9 G N 3.432 112.228 108.800 -0.007 0.000 2.697 9 G HA2 0.236 4.196 3.960 -0.000 0.000 0.684 9 G HA3 0.236 4.196 3.960 -0.000 0.000 0.684 9 G C -0.552 174.336 174.900 -0.020 0.000 1.274 9 G CA -0.398 44.717 45.100 0.026 0.000 0.806 9 G HN 1.162 nan 8.290 nan 0.000 0.644 10 T N -0.906 113.633 114.554 -0.025 0.000 2.926 10 T HA 0.868 5.218 4.350 -0.000 0.000 0.289 10 T C 0.287 174.956 174.700 -0.051 0.000 1.054 10 T CA 0.226 62.299 62.100 -0.046 0.000 1.015 10 T CB 2.007 70.854 68.868 -0.035 0.000 1.167 10 T HN 1.692 nan 8.240 nan 0.000 0.526 14 D N -0.149 120.203 120.400 -0.081 0.000 2.149 14 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 14 D C 1.574 177.877 176.300 0.006 0.000 0.990 14 D CA 1.287 55.275 54.000 -0.020 0.000 0.839 14 D CB -0.048 40.783 40.800 0.052 0.000 0.948 14 D HN 0.595 nan 8.370 nan 0.000 0.460 15 W N 0.892 122.201 121.300 0.015 0.000 2.402 15 W HA -0.078 4.582 4.660 -0.000 0.000 0.286 15 W C 1.423 177.969 176.519 0.045 0.000 1.221 15 W CA 0.324 57.684 57.345 0.024 0.000 1.257 15 W CB -1.107 28.364 29.460 0.019 0.000 1.120 15 W HN -0.184 nan 8.180 nan 0.000 0.551 16 V N 2.289 121.724 119.914 -0.799 0.000 2.307 16 V HA -0.309 3.811 4.120 -0.000 0.000 0.245 16 V C 2.852 178.829 176.094 -0.195 0.000 1.045 16 V CA 2.421 64.307 62.300 -0.691 0.000 1.024 16 V CB -1.020 30.229 31.823 -0.955 0.000 0.651 16 V HN 0.173 nan 8.190 nan 0.000 0.449 17 Q N -0.388 119.314 119.800 -0.164 0.000 2.096 17 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 17 Q C 2.336 178.386 176.000 0.082 0.000 0.982 17 Q CA 2.146 57.943 55.803 -0.011 0.000 0.850 17 Q CB -0.407 28.311 28.738 -0.033 0.000 0.901 17 Q HN 0.623 nan 8.270 nan 0.000 0.422 18 T N -0.020 114.568 114.554 0.055 0.000 2.812 18 T HA -0.086 4.264 4.350 -0.000 0.000 0.264 18 T C 1.777 176.514 174.700 0.062 0.000 1.042 18 T CA 1.216 63.353 62.100 0.063 0.000 1.140 18 T CB -0.494 68.419 68.868 0.074 0.000 0.870 18 T HN 0.535 nan 8.240 nan 0.000 0.445 19 G N 0.512 109.383 108.800 0.119 0.000 2.404 19 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 19 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 19 G C 1.365 176.366 174.900 0.169 0.000 1.174 19 G CA 0.333 45.511 45.100 0.130 0.000 0.780 19 G HN 0.467 nan 8.290 nan 0.000 0.537 20 F N 1.940 121.945 119.950 0.092 0.000 2.091 20 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 20 F C 2.902 178.759 175.800 0.095 0.000 1.103 20 F CA 2.249 60.329 58.000 0.133 0.000 1.228 20 F CB -0.343 38.697 39.000 0.067 0.000 0.984 20 F HN 0.116 nan 8.300 nan 0.000 0.477 21 T N 0.081 114.669 114.554 0.055 0.000 2.788 21 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 21 T C 1.731 176.326 174.700 -0.175 0.000 1.044 21 T CA 1.463 63.530 62.100 -0.054 0.000 1.139 21 T CB -0.249 68.643 68.868 0.041 0.000 0.867 21 T HN 0.239 nan 8.240 nan 0.000 0.454 22 E N 0.427 120.494 120.200 -0.222 0.000 2.110 22 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 22 E C 1.899 178.194 176.600 -0.508 0.000 0.988 22 E CA 1.174 57.356 56.400 -0.364 0.000 0.804 22 E CB -0.287 29.163 29.700 -0.418 0.000 0.745 22 E HN 0.654 nan 8.360 nan 0.000 0.458 23 Y N 0.489 120.635 120.300 -0.256 0.000 2.243 23 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 23 Y C 2.407 178.091 175.900 -0.360 0.000 1.124 23 Y CA 0.515 58.414 58.100 -0.334 0.000 1.159 23 Y CB -0.689 37.638 38.460 -0.222 0.000 1.008 23 Y HN -0.006 nan 8.280 nan 0.000 0.527 24 L N 0.320 121.340 121.223 -0.339 0.000 2.081 24 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 24 L C 2.177 178.988 176.870 -0.099 0.000 1.080 24 L CA 1.670 56.304 54.840 -0.344 0.000 0.754 24 L CB -0.194 41.674 42.059 -0.318 0.000 0.893 24 L HN 0.115 nan 8.230 nan 0.000 0.433 25 R N -0.631 119.779 120.500 -0.149 0.000 2.285 25 R HA -0.077 4.263 4.340 -0.000 0.000 0.213 25 R C 2.159 178.349 176.300 -0.183 0.000 1.068 25 R CA 0.754 56.778 56.100 -0.127 0.000 1.004 25 R CB -0.118 30.100 30.300 -0.137 0.000 0.873 25 R HN 0.439 nan 8.270 nan 0.000 0.467 26 R N -0.612 119.721 120.500 -0.278 0.000 2.193 26 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 26 R C -0.030 175.916 176.300 -0.589 0.000 1.055 26 R CA 0.373 56.190 56.100 -0.472 0.000 0.995 26 R CB 0.066 29.909 30.300 -0.763 0.000 0.893 26 R HN -0.007 nan 8.270 nan 0.000 0.459 27 F N 2.520 122.187 119.950 -0.471 0.000 2.484 27 F HA 0.134 4.661 4.527 -0.000 0.000 0.360 27 F C -1.240 174.345 175.800 -0.358 0.000 1.101 27 F CA -2.256 55.417 58.000 -0.544 0.000 1.251 27 F CB 0.186 39.003 39.000 -0.306 0.000 1.132 27 F HN -0.040 nan 8.300 nan 0.000 0.570 28 P HA 0.127 nan 4.420 nan 0.000 0.279 28 P C 0.294 177.628 177.300 0.057 0.000 1.276 28 P CA -0.573 62.502 63.100 -0.042 0.000 0.801 28 P CB 0.945 32.681 31.700 0.061 0.000 1.127 29 K N -0.263 120.173 120.400 0.059 0.000 2.152 29 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 29 K C 0.724 177.380 176.600 0.093 0.000 1.048 29 K CA 1.469 57.795 56.287 0.066 0.000 0.933 29 K CB -0.363 32.167 32.500 0.051 0.000 0.721 29 K HN 0.617 nan 8.250 nan 0.000 0.447 33 F N 2.015 121.853 119.950 -0.187 0.000 2.460 33 F HA 0.545 5.072 4.527 -0.000 0.000 0.341 33 F C -0.153 175.558 175.800 -0.149 0.000 1.130 33 F CA -0.019 57.783 58.000 -0.330 0.000 0.962 33 F CB 1.502 40.021 39.000 -0.802 0.000 1.171 33 F HN 0.167 nan 8.300 nan 0.000 0.436 34 E N 5.005 125.030 120.200 -0.292 0.000 2.369 34 E HA 0.534 4.884 4.350 -0.000 0.000 0.270 34 E C -1.933 174.597 176.600 -0.117 0.000 0.909 34 E CA -1.331 55.005 56.400 -0.106 0.000 0.775 34 E CB 3.164 32.816 29.700 -0.080 0.000 1.270 34 E HN 0.491 nan 8.360 nan 0.000 0.445 35 L N 2.552 123.792 121.223 0.028 0.000 2.381 35 L HA 0.460 4.800 4.340 -0.000 0.000 0.274 35 L C -1.725 175.136 176.870 -0.015 0.000 0.988 35 L CA -0.609 54.252 54.840 0.037 0.000 0.824 35 L CB 1.329 43.466 42.059 0.132 0.000 1.263 35 L HN 0.427 nan 8.230 nan 0.000 0.410 36 I N 4.136 124.679 120.570 -0.045 0.000 2.362 36 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 36 I C -0.072 176.011 176.117 -0.056 0.000 0.994 36 I CA -0.373 60.900 61.300 -0.046 0.000 1.158 36 I CB 1.469 39.441 38.000 -0.047 0.000 1.315 36 I HN 0.664 nan 8.210 nan 0.000 0.451 37 E N 5.715 125.882 120.200 -0.054 0.000 2.174 37 E HA 0.459 4.809 4.350 -0.000 0.000 0.282 37 E C -0.910 175.663 176.600 -0.045 0.000 0.992 37 E CA -0.733 55.632 56.400 -0.058 0.000 0.803 37 E CB 2.015 31.677 29.700 -0.064 0.000 1.090 37 E HN 0.302 nan 8.360 nan 0.000 0.396 38 I N 5.399 125.942 120.570 -0.044 0.000 2.359 38 I HA 0.189 4.359 4.170 -0.000 0.000 0.294 38 I C -2.156 173.939 176.117 -0.038 0.000 0.987 38 I CA -2.642 58.635 61.300 -0.040 0.000 1.225 38 I CB 0.871 38.845 38.000 -0.042 0.000 1.366 38 I HN 0.282 nan 8.210 nan 0.000 0.466 39 P HA 0.085 nan 4.420 nan 0.000 0.264 39 P C -0.680 176.599 177.300 -0.035 0.000 1.193 39 P CA -0.283 62.799 63.100 -0.030 0.000 0.763 39 P CB 0.461 32.146 31.700 -0.026 0.000 0.810 40 A N 3.987 126.786 122.820 -0.035 0.000 2.450 40 A HA 0.485 4.805 4.320 -0.000 0.000 0.255 40 A C 1.106 178.668 177.584 -0.037 0.000 1.096 40 A CA 0.088 52.097 52.037 -0.046 0.000 0.778 40 A CB -0.350 18.623 19.000 -0.045 0.000 1.031 40 A HN 0.612 nan 8.150 nan 0.000 0.494 41 G N 2.120 110.895 108.800 -0.041 0.000 2.491 41 G HA2 0.389 4.349 3.960 -0.000 0.000 0.242 41 G HA3 0.389 4.349 3.960 -0.000 0.000 0.242 41 G C -0.046 174.837 174.900 -0.028 0.000 1.266 41 G CA -0.566 44.514 45.100 -0.032 0.000 0.844 41 G HN 0.677 nan 8.290 nan 0.000 0.571 42 K N 1.514 121.901 120.400 -0.022 0.000 2.297 42 K HA 0.178 4.498 4.320 -0.000 0.000 0.286 42 K C 0.077 176.667 176.600 -0.017 0.000 1.053 42 K CA -0.149 56.128 56.287 -0.017 0.000 0.940 42 K CB 1.777 34.269 32.500 -0.013 0.000 1.019 42 K HN 0.408 nan 8.250 nan 0.000 0.475 43 R N 1.555 122.045 120.500 -0.017 0.000 2.575 43 R HA 0.198 4.538 4.340 -0.000 0.000 0.281 43 R C 0.585 176.878 176.300 -0.011 0.000 1.272 43 R CA -0.268 55.823 56.100 -0.016 0.000 1.417 43 R CB 0.932 31.220 30.300 -0.019 0.000 1.121 43 R HN 0.773 nan 8.270 nan 0.000 0.583 44 G N 0.620 109.414 108.800 -0.010 0.000 2.553 44 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.278 44 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.278 44 G C 0.624 175.519 174.900 -0.007 0.000 1.349 44 G CA -0.305 44.790 45.100 -0.008 0.000 1.037 44 G HN 0.338 nan 8.290 nan 0.000 0.508 45 K N -0.560 119.836 120.400 -0.006 0.000 2.148 45 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 45 K C 1.326 177.922 176.600 -0.006 0.000 1.050 45 K CA 1.366 57.650 56.287 -0.005 0.000 0.942 45 K CB -0.006 32.492 32.500 -0.004 0.000 0.724 45 K HN 0.338 nan 8.250 nan 0.000 0.446 46 N N 0.471 119.168 118.700 -0.006 0.000 2.273 46 N HA 0.201 4.941 4.740 -0.000 0.000 0.231 46 N C -1.007 174.498 175.510 -0.008 0.000 1.134 46 N CA 0.309 53.355 53.050 -0.007 0.000 0.856 46 N CB 0.686 39.170 38.487 -0.006 0.000 1.068 46 N HN 0.234 nan 8.380 nan 0.000 0.510 47 A N 0.549 123.364 122.820 -0.009 0.000 2.531 47 A HA -0.008 4.312 4.320 -0.000 0.000 0.236 47 A C 0.334 177.911 177.584 -0.012 0.000 1.062 47 A CA 0.136 52.167 52.037 -0.011 0.000 0.760 47 A CB 0.190 19.182 19.000 -0.013 0.000 0.995 47 A HN 0.116 nan 8.150 nan 0.000 0.501 48 D N 2.878 123.270 120.400 -0.013 0.000 2.441 48 D HA 0.134 4.774 4.640 -0.000 0.000 0.221 48 D C 1.473 177.763 176.300 -0.016 0.000 1.156 48 D CA -0.530 53.462 54.000 -0.013 0.000 0.896 48 D CB 0.231 41.023 40.800 -0.012 0.000 1.028 48 D HN 0.381 nan 8.370 nan 0.000 0.509 49 I N 2.586 123.147 120.570 -0.016 0.000 2.226 49 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 49 I C 1.824 177.928 176.117 -0.022 0.000 1.100 49 I CA 1.253 62.541 61.300 -0.020 0.000 1.374 49 I CB -0.972 37.016 38.000 -0.020 0.000 1.057 49 I HN 0.304 nan 8.210 nan 0.000 0.413 50 K N 1.374 121.763 120.400 -0.019 0.000 2.032 50 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 50 K C 2.564 179.152 176.600 -0.019 0.000 1.048 50 K CA 1.794 58.070 56.287 -0.019 0.000 0.927 50 K CB -0.221 32.269 32.500 -0.015 0.000 0.712 50 K HN 0.374 nan 8.250 nan 0.000 0.441 51 R N 0.278 120.767 120.500 -0.018 0.000 2.075 51 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 51 R C 2.148 178.436 176.300 -0.021 0.000 1.126 51 R CA 1.326 57.415 56.100 -0.018 0.000 0.963 51 R CB -0.196 30.095 30.300 -0.015 0.000 0.858 51 R HN 0.145 nan 8.270 nan 0.000 0.435 52 I N 0.986 121.542 120.570 -0.023 0.000 2.226 52 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 52 I C 2.162 178.260 176.117 -0.032 0.000 1.100 52 I CA 0.847 62.131 61.300 -0.027 0.000 1.374 52 I CB -0.505 37.478 38.000 -0.028 0.000 1.057 52 I HN 0.233 nan 8.210 nan 0.000 0.413 53 L N 0.307 121.510 121.223 -0.033 0.000 2.056 53 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 53 L C 1.972 178.822 176.870 -0.033 0.000 1.078 53 L CA 1.900 56.718 54.840 -0.038 0.000 0.749 53 L CB -0.888 41.149 42.059 -0.036 0.000 0.901 53 L HN 0.197 nan 8.230 nan 0.000 0.433 54 D N -0.311 120.073 120.400 -0.027 0.000 2.117 54 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 54 D C 2.074 178.359 176.300 -0.025 0.000 0.987 54 D CA 1.025 55.010 54.000 -0.024 0.000 0.829 54 D CB -0.046 40.742 40.800 -0.020 0.000 0.961 54 D HN 0.311 nan 8.370 nan 0.000 0.460 55 K N 0.911 121.296 120.400 -0.025 0.000 2.057 55 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 55 K C 2.080 178.663 176.600 -0.029 0.000 1.049 55 K CA 0.673 56.945 56.287 -0.025 0.000 0.931 55 K CB -0.306 32.180 32.500 -0.023 0.000 0.714 55 K HN 0.349 nan 8.250 nan 0.000 0.440 56 E N 0.065 120.245 120.200 -0.034 0.000 2.058 56 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 56 E C 2.160 178.737 176.600 -0.038 0.000 0.997 56 E CA 1.238 57.614 56.400 -0.040 0.000 0.801 56 E CB -0.239 29.430 29.700 -0.051 0.000 0.746 56 E HN 0.454 nan 8.360 nan 0.000 0.450 57 G N 1.026 109.805 108.800 -0.036 0.000 2.402 57 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.216 57 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.216 57 G C 1.386 176.269 174.900 -0.028 0.000 1.162 57 G CA 0.809 45.889 45.100 -0.032 0.000 0.777 57 G HN 0.278 nan 8.290 nan 0.000 0.539 58 E N 0.248 120.432 120.200 -0.026 0.000 2.085 58 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 58 E C 1.379 177.965 176.600 -0.024 0.000 0.994 58 E CA 0.495 56.881 56.400 -0.023 0.000 0.801 58 E CB -0.076 29.612 29.700 -0.020 0.000 0.743 58 E HN 0.562 nan 8.360 nan 0.000 0.453 62 A N 0.776 123.581 122.820 -0.026 0.000 1.902 62 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 62 A C 2.277 179.845 177.584 -0.026 0.000 1.181 62 A CA 2.255 54.278 52.037 -0.024 0.000 0.623 62 A CB -0.488 18.499 19.000 -0.022 0.000 0.818 62 A HN 0.415 nan 8.150 nan 0.000 0.443 63 A N -0.349 122.453 122.820 -0.030 0.000 1.930 63 A HA 0.223 4.542 4.320 -0.000 0.000 0.217 63 A C 2.418 179.978 177.584 -0.039 0.000 1.175 63 A CA 1.849 53.865 52.037 -0.034 0.000 0.627 63 A CB -0.820 18.157 19.000 -0.037 0.000 0.815 63 A HN 1.040 nan 8.150 nan 0.000 0.443 64 A N -1.225 121.571 122.820 -0.041 0.000 2.014 64 A HA 0.370 4.690 4.320 -0.000 0.000 0.218 64 A C 2.110 179.669 177.584 -0.042 0.000 1.163 64 A CA 1.594 53.603 52.037 -0.048 0.000 0.652 64 A CB -1.254 17.716 19.000 -0.049 0.000 0.808 64 A HN 1.860 nan 8.150 nan 0.000 0.449 65 G N -0.106 108.674 108.800 -0.033 0.000 2.651 65 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.315 65 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.315 65 G C 0.788 175.672 174.900 -0.027 0.000 1.258 65 G CA 0.859 45.942 45.100 -0.027 0.000 1.002 65 G HN 0.483 nan 8.290 nan 0.000 0.551 66 K N 1.474 121.859 120.400 -0.025 0.000 2.417 66 K HA 0.104 4.424 4.320 -0.000 0.000 0.196 66 K C 0.563 177.144 176.600 -0.031 0.000 1.023 66 K CA -0.154 56.119 56.287 -0.023 0.000 1.122 66 K CB -0.084 32.407 32.500 -0.016 0.000 0.850 66 K HN 0.362 nan 8.250 nan 0.000 0.521 67 N N 2.008 120.682 118.700 -0.043 0.000 2.340 67 N HA -0.047 4.693 4.740 -0.000 0.000 0.236 67 N C 0.022 175.487 175.510 -0.075 0.000 1.296 67 N CA 0.079 53.091 53.050 -0.062 0.000 0.896 67 N CB 0.368 38.808 38.487 -0.079 0.000 1.127 67 N HN 0.072 nan 8.380 nan 0.000 0.442 68 R N 1.337 121.773 120.500 -0.108 0.000 2.484 68 R HA 0.098 4.438 4.340 -0.000 0.000 0.293 68 R C -0.422 175.782 176.300 -0.160 0.000 1.023 68 R CA 0.043 56.060 56.100 -0.137 0.000 1.037 68 R CB -0.107 30.060 30.300 -0.221 0.000 0.951 68 R HN 0.509 nan 8.270 nan 0.000 0.418 69 I N 5.854 126.363 120.570 -0.102 0.000 2.297 69 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 69 I C -0.526 175.559 176.117 -0.054 0.000 1.033 69 I CA -0.733 60.522 61.300 -0.076 0.000 1.253 69 I CB 1.611 39.587 38.000 -0.040 0.000 1.396 69 I HN 0.317 nan 8.210 nan 0.000 0.476 70 V N 5.234 125.113 119.914 -0.057 0.000 2.357 70 V HA 0.303 4.423 4.120 -0.000 0.000 0.284 70 V C 0.434 176.578 176.094 0.084 0.000 1.018 70 V CA -0.628 61.703 62.300 0.051 0.000 0.841 70 V CB 1.684 33.557 31.823 0.083 0.000 0.991 70 V HN 0.812 nan 8.190 nan 0.000 0.437 71 T N 3.635 118.239 114.554 0.083 0.000 2.909 71 T HA 0.587 4.937 4.350 -0.000 0.000 0.286 71 T C -0.379 174.364 174.700 0.072 0.000 1.002 71 T CA -0.735 61.397 62.100 0.053 0.000 1.074 71 T CB 1.192 70.070 68.868 0.017 0.000 0.984 71 T HN 0.224 nan 8.240 nan 0.000 0.495 72 L N 2.999 124.227 121.223 0.008 0.000 2.260 72 L HA 0.531 4.871 4.340 -0.000 0.000 0.289 72 L C -0.217 176.606 176.870 -0.078 0.000 1.057 72 L CA 0.359 55.148 54.840 -0.085 0.000 0.811 72 L CB 0.534 42.501 42.059 -0.152 0.000 1.184 72 L HN 0.870 nan 8.230 nan 0.000 0.429 73 D N 2.537 122.885 120.400 -0.086 0.000 2.977 73 D HA 0.160 4.800 4.640 -0.000 0.000 0.220 73 D C 0.846 177.103 176.300 -0.071 0.000 1.267 73 D CA -0.533 53.428 54.000 -0.064 0.000 0.884 73 D CB 1.760 42.537 40.800 -0.040 0.000 1.667 73 D HN 0.432 nan 8.370 nan 0.000 0.536 74 I N 3.541 124.075 120.570 -0.060 0.000 2.315 74 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 74 I C -1.017 175.075 176.117 -0.042 0.000 1.125 74 I CA 1.042 62.311 61.300 -0.051 0.000 1.392 74 I CB 0.058 38.036 38.000 -0.036 0.000 1.065 74 I HN 0.344 nan 8.210 nan 0.000 0.424 75 P HA 0.114 nan 4.420 nan 0.000 0.249 75 P C 0.615 177.888 177.300 -0.046 0.000 1.229 75 P CA 0.245 63.325 63.100 -0.033 0.000 0.788 75 P CB -0.222 31.463 31.700 -0.025 0.000 1.072 76 G N 0.552 109.314 108.800 -0.063 0.000 2.570 76 G HA2 0.116 4.076 3.960 -0.000 0.000 0.276 76 G HA3 0.116 4.076 3.960 -0.000 0.000 0.276 76 G C -0.117 174.690 174.900 -0.155 0.000 1.346 76 G CA -0.480 44.560 45.100 -0.101 0.000 1.034 76 G HN -0.106 nan 8.290 nan 0.000 0.512 77 K N 1.493 121.696 120.400 -0.327 0.000 2.379 77 K HA 0.166 4.486 4.320 -0.000 0.000 0.284 77 K C -2.061 174.318 176.600 -0.369 0.000 1.044 77 K CA -1.579 54.442 56.287 -0.443 0.000 0.974 77 K CB 1.550 33.525 32.500 -0.875 0.000 0.962 77 K HN 0.200 nan 8.250 nan 0.000 0.474 78 P HA 0.037 nan 4.420 nan 0.000 0.220 78 P C -0.458 176.950 177.300 0.179 0.000 1.806 78 P CA -0.482 62.650 63.100 0.054 0.000 0.976 78 P CB -0.047 31.685 31.700 0.053 0.000 1.952 79 W N 2.755 124.157 121.300 0.170 0.000 2.231 79 W HA 0.008 4.668 4.660 0.000 0.000 0.341 79 W C 0.852 177.414 176.519 0.071 0.000 1.298 79 W CA 0.237 57.606 57.345 0.040 0.000 1.266 79 W CB -0.117 29.260 29.460 -0.137 0.000 1.172 79 W HN 0.322 nan 8.180 nan 0.000 0.568 80 D N 0.077 120.624 120.400 0.245 0.000 2.451 80 D HA 0.153 4.793 4.640 -0.000 0.000 0.259 80 D C 0.959 177.304 176.300 0.074 0.000 1.201 80 D CA -0.352 53.731 54.000 0.139 0.000 1.028 80 D CB 0.102 40.950 40.800 0.080 0.000 1.095 80 D HN 0.158 nan 8.370 nan 0.000 0.539 81 T N -0.338 114.237 114.554 0.036 0.000 2.777 81 T HA -0.003 4.347 4.350 -0.000 0.000 0.266 81 T C -1.096 173.551 174.700 -0.088 0.000 1.040 81 T CA 1.479 63.572 62.100 -0.011 0.000 1.141 81 T CB -0.933 67.930 68.868 -0.009 0.000 0.868 81 T HN 0.436 nan 8.240 nan 0.000 0.444 82 P HA -0.068 nan 4.420 nan 0.000 0.215 82 P C 1.578 178.760 177.300 -0.197 0.000 1.153 82 P CA 1.185 64.209 63.100 -0.127 0.000 0.853 82 P CB -0.065 31.581 31.700 -0.091 0.000 0.788 83 Q N -1.113 118.571 119.800 -0.193 0.000 2.084 83 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 83 Q C 2.092 177.719 176.000 -0.621 0.000 0.978 83 Q CA 1.067 56.668 55.803 -0.337 0.000 0.844 83 Q CB -0.798 27.807 28.738 -0.221 0.000 0.898 83 Q HN 0.152 nan 8.270 nan 0.000 0.426 84 L N 0.342 121.248 121.223 -0.528 0.000 2.093 84 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 84 L C 2.080 178.583 176.870 -0.612 0.000 1.085 84 L CA 1.867 56.291 54.840 -0.693 0.000 0.755 84 L CB -0.619 41.198 42.059 -0.404 0.000 0.904 84 L HN 0.125 nan 8.230 nan 0.000 0.435 85 A N -0.514 122.067 122.820 -0.398 0.000 1.898 85 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 85 A C 2.443 179.790 177.584 -0.396 0.000 1.181 85 A CA 1.618 53.459 52.037 -0.328 0.000 0.620 85 A CB -1.096 17.768 19.000 -0.227 0.000 0.819 85 A HN 0.541 nan 8.150 nan 0.000 0.442 86 A N -0.478 122.092 122.820 -0.417 0.000 1.930 86 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 86 A C 1.920 179.180 177.584 -0.541 0.000 1.175 86 A CA 1.653 53.452 52.037 -0.398 0.000 0.627 86 A CB -0.355 18.445 19.000 -0.333 0.000 0.815 86 A HN 0.436 nan 8.150 nan 0.000 0.443 87 E N -0.436 119.267 120.200 -0.828 0.000 2.106 87 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 87 E C 1.947 177.657 176.600 -1.483 0.000 0.984 87 E CA 0.954 56.652 56.400 -1.171 0.000 0.806 87 E CB -0.545 28.171 29.700 -1.641 0.000 0.750 87 E HN 0.516 nan 8.360 nan 0.000 0.458 88 L N 1.785 122.299 121.223 -1.182 0.000 2.046 88 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 88 L C 1.989 178.655 176.870 -0.340 0.000 1.077 88 L CA 1.766 56.158 54.840 -0.747 0.000 0.747 88 L CB -0.293 41.557 42.059 -0.348 0.000 0.896 88 L HN -0.054 nan 8.230 nan 0.000 0.432 89 E N -0.372 119.636 120.200 -0.320 0.000 2.077 89 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 89 E C 2.385 178.903 176.600 -0.137 0.000 0.989 89 E CA 1.003 57.296 56.400 -0.177 0.000 0.800 89 E CB -0.264 29.326 29.700 -0.182 0.000 0.746 89 E HN 0.498 nan 8.360 nan 0.000 0.452 90 R N -0.212 120.151 120.500 -0.229 0.000 2.096 90 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 90 R C 2.102 178.450 176.300 0.080 0.000 1.127 90 R CA 1.211 57.245 56.100 -0.110 0.000 0.968 90 R CB -0.100 30.099 30.300 -0.169 0.000 0.861 90 R HN 0.212 nan 8.270 nan 0.000 0.440 91 W N 1.164 122.440 121.300 -0.041 0.000 2.364 91 W HA -0.129 4.531 4.660 -0.000 0.000 0.281 91 W C 1.706 178.230 176.519 0.009 0.000 1.219 91 W CA 0.759 58.099 57.345 -0.007 0.000 1.220 91 W CB -0.481 28.981 29.460 0.003 0.000 1.127 91 W HN 0.135 nan 8.180 nan 0.000 0.556 92 K N 0.076 120.598 120.400 0.203 0.000 2.211 92 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 92 K C 1.940 178.597 176.600 0.095 0.000 1.050 92 K CA 0.953 57.319 56.287 0.133 0.000 0.945 92 K CB -0.594 31.959 32.500 0.088 0.000 0.732 92 K HN 0.172 nan 8.250 nan 0.000 0.451 93 L N 1.399 122.672 121.223 0.083 0.000 2.141 93 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 93 L C 1.694 178.597 176.870 0.055 0.000 1.094 93 L CA 1.166 56.040 54.840 0.055 0.000 0.763 93 L CB -0.520 41.563 42.059 0.040 0.000 0.908 93 L HN 0.320 nan 8.230 nan 0.000 0.437 94 D N -1.271 119.170 120.400 0.068 0.000 2.349 94 D HA 0.085 4.725 4.640 -0.000 0.000 0.214 94 D C 1.455 177.782 176.300 0.044 0.000 1.063 94 D CA 0.653 54.684 54.000 0.051 0.000 0.847 94 D CB 0.431 41.261 40.800 0.051 0.000 0.933 94 D HN 0.208 nan 8.370 nan 0.000 0.513 95 G N 0.212 109.043 108.800 0.052 0.000 2.199 95 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 95 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 95 G C 0.391 175.313 174.900 0.037 0.000 0.982 95 G CA 0.065 45.191 45.100 0.044 0.000 0.632 95 G HN 0.469 nan 8.290 nan 0.000 0.529 96 R N 0.767 121.285 120.500 0.030 0.000 2.560 96 R HA 0.466 4.806 4.340 -0.000 0.000 0.270 96 R C -0.283 176.020 176.300 0.005 0.000 1.074 96 R CA -0.662 55.442 56.100 0.008 0.000 1.140 96 R CB 0.464 30.758 30.300 -0.010 0.000 1.073 96 R HN 0.181 nan 8.270 nan 0.000 0.527 97 D N 0.426 120.818 120.400 -0.015 0.000 2.360 97 D HA 0.169 4.809 4.640 -0.000 0.000 0.242 97 D C -0.454 175.792 176.300 -0.090 0.000 1.184 97 D CA -0.062 53.919 54.000 -0.032 0.000 0.930 97 D CB 1.053 41.831 40.800 -0.037 0.000 1.161 97 D HN 0.005 nan 8.370 nan 0.000 0.447 98 V N 0.978 120.812 119.914 -0.133 0.000 2.448 98 V HA 0.301 4.421 4.120 -0.000 0.000 0.295 98 V C -0.027 175.937 176.094 -0.217 0.000 1.025 98 V CA -0.641 61.502 62.300 -0.261 0.000 0.859 98 V CB 1.790 33.320 31.823 -0.488 0.000 0.988 98 V HN 0.397 nan 8.190 nan 0.000 0.431 99 S N 5.444 121.028 115.700 -0.194 0.000 2.451 99 S HA 0.730 5.200 4.470 -0.000 0.000 0.301 99 S C -0.554 173.973 174.600 -0.122 0.000 1.116 99 S CA -0.443 57.672 58.200 -0.141 0.000 1.093 99 S CB 1.065 64.203 63.200 -0.102 0.000 1.017 99 S HN 0.491 nan 8.310 nan 0.000 0.482 100 L N 3.828 125.006 121.223 -0.075 0.000 2.298 100 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 100 L C -1.064 175.809 176.870 0.005 0.000 1.013 100 L CA -0.466 54.383 54.840 0.014 0.000 0.824 100 L CB 0.896 43.026 42.059 0.119 0.000 1.221 100 L HN 0.394 nan 8.230 nan 0.000 0.418 101 L N 5.318 126.545 121.223 0.007 0.000 2.272 101 L HA 0.483 4.823 4.340 -0.000 0.000 0.289 101 L C -0.378 176.482 176.870 -0.016 0.000 1.032 101 L CA -0.093 54.739 54.840 -0.014 0.000 0.810 101 L CB 1.101 43.148 42.059 -0.020 0.000 1.205 101 L HN 0.320 nan 8.230 nan 0.000 0.422 102 I N 2.822 123.377 120.570 -0.025 0.000 2.406 102 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 102 I C 0.813 176.907 176.117 -0.039 0.000 0.999 102 I CA -0.516 60.767 61.300 -0.029 0.000 1.124 102 I CB 1.144 39.134 38.000 -0.017 0.000 1.289 102 I HN 0.584 nan 8.210 nan 0.000 0.441 103 G N 3.638 112.408 108.800 -0.051 0.000 2.580 103 G HA2 0.571 4.531 3.960 -0.000 0.000 0.278 103 G HA3 0.571 4.531 3.960 -0.000 0.000 0.278 103 G C 0.296 175.115 174.900 -0.135 0.000 1.212 103 G CA -0.238 44.815 45.100 -0.079 0.000 0.939 103 G HN 0.745 nan 8.290 nan 0.000 0.513 104 G N -0.876 107.799 108.800 -0.208 0.000 2.543 104 G HA2 0.467 4.427 3.960 -0.000 0.000 0.267 104 G HA3 0.467 4.427 3.960 -0.000 0.000 0.267 104 G C -1.254 173.424 174.900 -0.369 0.000 1.406 104 G CA -0.486 44.348 45.100 -0.443 0.000 1.048 104 G HN 0.374 nan 8.290 nan 0.000 0.548 105 P HA 0.022 nan 4.420 nan 0.000 0.222 105 P C 0.803 178.043 177.300 -0.100 0.000 1.147 105 P CA 1.002 63.994 63.100 -0.179 0.000 0.790 105 P CB 0.256 31.884 31.700 -0.119 0.000 0.780 106 E N -0.979 119.159 120.200 -0.103 0.000 2.463 106 E HA 0.367 4.717 4.350 -0.000 0.000 0.193 106 E C 1.093 177.655 176.600 -0.063 0.000 1.041 106 E CA 0.339 56.698 56.400 -0.068 0.000 0.879 106 E CB -0.248 29.416 29.700 -0.060 0.000 0.997 106 E HN 0.149 nan 8.360 nan 0.000 0.478 107 G N 0.111 108.864 108.800 -0.078 0.000 2.627 107 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.214 107 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.214 107 G C -0.755 174.108 174.900 -0.061 0.000 1.331 107 G CA -0.771 44.292 45.100 -0.062 0.000 0.891 107 G HN 0.101 nan 8.290 nan 0.000 0.539 108 L N 1.124 122.319 121.223 -0.048 0.000 2.350 108 L HA 0.537 4.877 4.340 -0.000 0.000 0.275 108 L C 1.603 178.452 176.870 -0.036 0.000 1.099 108 L CA -0.059 54.756 54.840 -0.042 0.000 0.808 108 L CB 1.529 43.567 42.059 -0.034 0.000 1.149 108 L HN 1.027 nan 8.230 nan 0.000 0.442 109 S N 2.212 117.891 115.700 -0.034 0.000 2.584 109 S HA 0.201 4.670 4.470 -0.000 0.000 0.270 109 S C -1.857 172.730 174.600 -0.023 0.000 1.346 109 S CA -1.007 57.176 58.200 -0.029 0.000 1.018 109 S CB 0.916 64.099 63.200 -0.028 0.000 0.899 109 S HN 0.423 nan 8.310 nan 0.000 0.542 110 P HA -0.095 nan 4.420 nan 0.000 0.216 110 P C 1.606 178.897 177.300 -0.014 0.000 1.153 110 P CA 2.037 65.127 63.100 -0.016 0.000 0.858 110 P CB -0.274 31.418 31.700 -0.014 0.000 0.789 111 A N -1.152 121.659 122.820 -0.015 0.000 1.902 111 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 111 A C 2.395 179.971 177.584 -0.014 0.000 1.181 111 A CA 1.784 53.813 52.037 -0.014 0.000 0.623 111 A CB -1.759 17.232 19.000 -0.015 0.000 0.818 111 A HN 0.223 nan 8.150 nan 0.000 0.443 112 C N -0.575 118.714 119.300 -0.017 0.000 2.429 112 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 112 C C 2.705 177.688 174.990 -0.012 0.000 1.262 112 C CA 1.317 60.325 59.018 -0.017 0.000 1.733 112 C CB -1.047 26.680 27.740 -0.022 0.000 2.010 112 C HN 0.615 nan 8.230 nan 0.000 0.483 113 K N 1.112 121.505 120.400 -0.012 0.000 2.097 113 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 113 K C 2.191 178.789 176.600 -0.003 0.000 1.049 113 K CA 1.555 57.838 56.287 -0.008 0.000 0.933 113 K CB -0.287 32.208 32.500 -0.010 0.000 0.717 113 K HN 0.492 nan 8.250 nan 0.000 0.442 114 A N 1.190 124.007 122.820 -0.005 0.000 2.014 114 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 114 A C 2.231 179.816 177.584 0.000 0.000 1.163 114 A CA 1.558 53.594 52.037 -0.002 0.000 0.652 114 A CB -0.363 18.635 19.000 -0.003 0.000 0.808 114 A HN 0.311 nan 8.150 nan 0.000 0.449 115 A N -0.341 122.477 122.820 -0.003 0.000 2.072 115 A HA 0.555 4.875 4.320 -0.000 0.000 0.216 115 A C 1.453 179.038 177.584 0.001 0.000 1.156 115 A CA 0.676 52.711 52.037 -0.003 0.000 0.701 115 A CB -0.807 18.187 19.000 -0.010 0.000 0.816 115 A HN 1.057 nan 8.150 nan 0.000 0.458 116 A N 0.694 123.517 122.820 0.005 0.000 2.561 116 A HA 0.179 4.499 4.320 -0.000 0.000 0.251 116 A C 0.812 178.412 177.584 0.027 0.000 1.062 116 A CA 0.403 52.450 52.037 0.015 0.000 0.761 116 A CB -0.073 18.939 19.000 0.021 0.000 0.986 116 A HN 0.592 nan 8.150 nan 0.000 0.510 117 E N 1.327 121.546 120.200 0.031 0.000 2.170 117 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 117 E C 0.316 176.973 176.600 0.095 0.000 0.981 117 E CA 0.814 57.244 56.400 0.051 0.000 0.830 117 E CB 0.147 29.866 29.700 0.033 0.000 0.775 117 E HN 0.857 nan 8.360 nan 0.000 0.470 118 Q N -0.433 119.439 119.800 0.119 0.000 2.456 118 Q HA 0.457 4.797 4.340 -0.000 0.000 0.284 118 Q C -1.369 174.711 176.000 0.134 0.000 1.061 118 Q CA -0.493 55.421 55.803 0.185 0.000 0.799 118 Q CB 2.700 31.664 28.738 0.377 0.000 1.445 118 Q HN -0.103 nan 8.270 nan 0.000 0.411 119 S N 0.417 116.158 115.700 0.070 0.000 2.549 119 S HA 0.717 5.187 4.470 -0.000 0.000 0.280 119 S C -2.302 172.234 174.600 -0.107 0.000 1.109 119 S CA -0.437 57.777 58.200 0.023 0.000 0.905 119 S CB 1.032 64.230 63.200 -0.004 0.000 1.081 119 S HN 0.541 nan 8.310 nan 0.000 0.477 120 W N 3.938 125.066 121.300 -0.287 0.000 2.715 120 W HA 0.644 5.304 4.660 -0.000 0.000 0.331 120 W C -1.062 175.328 176.519 -0.216 0.000 1.031 120 W CA -0.971 56.101 57.345 -0.456 0.000 1.237 120 W CB 1.378 30.711 29.460 -0.211 0.000 1.378 120 W HN 0.527 nan 8.180 nan 0.000 0.454 121 S N 5.708 121.393 115.700 -0.025 0.000 2.442 121 S HA 0.370 4.840 4.470 -0.000 0.000 0.297 121 S C 0.821 175.371 174.600 -0.083 0.000 1.131 121 S CA -0.502 57.638 58.200 -0.100 0.000 1.092 121 S CB 0.752 63.922 63.200 -0.050 0.000 0.998 121 S HN 0.603 nan 8.310 nan 0.000 0.478 122 L N 3.565 124.654 121.223 -0.224 0.000 2.341 122 L HA 0.255 4.595 4.340 -0.000 0.000 0.214 122 L C 1.024 177.891 176.870 -0.006 0.000 1.115 122 L CA 0.244 55.008 54.840 -0.127 0.000 0.820 122 L CB 0.050 41.975 42.059 -0.224 0.000 0.944 122 L HN 0.636 nan 8.230 nan 0.000 0.452 123 S N -2.690 112.999 115.700 -0.019 0.000 2.597 123 S HA 0.497 4.967 4.470 -0.000 0.000 0.274 123 S C 0.140 174.737 174.600 -0.006 0.000 1.132 123 S CA -0.114 58.087 58.200 0.003 0.000 0.835 123 S CB 1.169 64.369 63.200 0.000 0.000 1.092 123 S HN -0.002 nan 8.310 nan 0.000 0.457 124 A N 2.119 124.942 122.820 0.005 0.000 2.067 124 A HA 0.346 4.666 4.320 -0.000 0.000 0.217 124 A C 0.745 178.328 177.584 -0.001 0.000 1.156 124 A CA 0.544 52.581 52.037 0.001 0.000 0.683 124 A CB -0.622 18.383 19.000 0.007 0.000 0.808 124 A HN 0.673 nan 8.150 nan 0.000 0.455 125 L N 0.402 121.625 121.223 0.001 0.000 2.452 125 L HA 0.156 4.496 4.340 -0.000 0.000 0.267 125 L C 0.191 177.060 176.870 -0.001 0.000 1.188 125 L CA -0.368 54.474 54.840 0.003 0.000 0.821 125 L CB 0.645 42.710 42.059 0.009 0.000 1.102 125 L HN -0.009 nan 8.230 nan 0.000 0.470 126 T N 4.115 118.670 114.554 0.003 0.000 2.738 126 T HA 0.370 4.720 4.350 -0.000 0.000 0.294 126 T C 0.048 174.756 174.700 0.012 0.000 0.914 126 T CA -0.245 61.857 62.100 0.003 0.000 1.052 126 T CB -0.261 68.610 68.868 0.005 0.000 0.897 126 T HN 0.227 nan 8.240 nan 0.000 0.522 127 L N 6.270 127.498 121.223 0.009 0.000 2.325 127 L HA 0.486 4.826 4.340 -0.000 0.000 0.279 127 L C -1.599 175.296 176.870 0.042 0.000 1.054 127 L CA -2.276 52.577 54.840 0.021 0.000 0.804 127 L CB 0.718 42.781 42.059 0.006 0.000 1.200 127 L HN 0.382 nan 8.230 nan 0.000 0.436 128 P HA 0.085 nan 4.420 nan 0.000 0.276 128 P C 0.303 177.637 177.300 0.057 0.000 1.230 128 P CA -0.280 62.869 63.100 0.080 0.000 0.776 128 P CB 0.646 32.379 31.700 0.056 0.000 0.888 129 H N 3.353 122.407 119.070 -0.027 0.000 2.390 129 H HA -0.087 4.469 4.556 0.000 0.000 0.298 129 H C -1.393 173.894 175.328 -0.067 0.000 1.106 129 H CA 1.479 57.497 56.048 -0.050 0.000 1.297 129 H CB -2.572 27.154 29.762 -0.059 0.000 1.375 129 H HN 0.226 nan 8.280 nan 0.000 0.509 130 P HA -0.123 nan 4.420 nan 0.000 0.216 130 P C 2.197 179.373 177.300 -0.206 0.000 1.153 130 P CA 0.689 63.553 63.100 -0.394 0.000 0.848 130 P CB -0.112 31.306 31.700 -0.470 0.000 0.787 131 L N -0.529 120.641 121.223 -0.088 0.000 2.093 131 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 131 L C 2.177 179.069 176.870 0.038 0.000 1.085 131 L CA 1.649 56.512 54.840 0.039 0.000 0.755 131 L CB -1.207 40.923 42.059 0.119 0.000 0.904 131 L HN -0.203 nan 8.230 nan 0.000 0.435 132 V N 0.237 120.154 119.914 0.005 0.000 2.324 132 V HA -0.338 3.782 4.120 -0.000 0.000 0.250 132 V C 2.721 178.833 176.094 0.030 0.000 1.060 132 V CA 2.084 64.381 62.300 -0.004 0.000 1.042 132 V CB -0.817 30.991 31.823 -0.024 0.000 0.650 132 V HN 0.481 nan 8.190 nan 0.000 0.450 133 R N -0.156 120.359 120.500 0.024 0.000 2.083 133 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 133 R C 2.229 178.727 176.300 0.330 0.000 1.137 133 R CA 1.705 57.865 56.100 0.099 0.000 0.951 133 R CB -0.917 29.289 30.300 -0.157 0.000 0.851 133 R HN 0.472 nan 8.270 nan 0.000 0.434 134 V N 1.965 122.033 119.914 0.256 0.000 2.358 134 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 134 V C 2.492 178.702 176.094 0.193 0.000 1.047 134 V CA 1.579 64.076 62.300 0.327 0.000 1.035 134 V CB -0.547 31.443 31.823 0.278 0.000 0.658 134 V HN 0.217 nan 8.190 nan 0.000 0.452 135 L N -0.325 120.977 121.223 0.131 0.000 2.079 135 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 135 L C 2.467 179.407 176.870 0.116 0.000 1.081 135 L CA 1.119 56.006 54.840 0.079 0.000 0.752 135 L CB -0.739 41.347 42.059 0.045 0.000 0.896 135 L HN 0.193 nan 8.230 nan 0.000 0.433 136 V N -0.048 119.956 119.914 0.149 0.000 2.307 136 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 136 V C 2.757 179.097 176.094 0.411 0.000 1.045 136 V CA 1.803 64.261 62.300 0.264 0.000 1.024 136 V CB -0.873 31.084 31.823 0.223 0.000 0.651 136 V HN 0.475 nan 8.190 nan 0.000 0.449 137 A N -0.409 122.630 122.820 0.366 0.000 1.877 137 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 137 A C 2.344 179.962 177.584 0.058 0.000 1.186 137 A CA 1.911 54.054 52.037 0.177 0.000 0.620 137 A CB -0.526 18.452 19.000 -0.037 0.000 0.822 137 A HN 0.519 nan 8.150 nan 0.000 0.443 138 E N 0.759 120.847 120.200 -0.186 0.000 2.077 138 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 138 E C 2.319 178.963 176.600 0.074 0.000 0.989 138 E CA 1.845 57.968 56.400 -0.462 0.000 0.800 138 E CB -0.242 28.927 29.700 -0.885 0.000 0.746 138 E HN 0.673 nan 8.360 nan 0.000 0.452 139 S N 0.339 116.153 115.700 0.190 0.000 2.387 139 S HA -0.065 4.405 4.470 -0.000 0.000 0.226 139 S C 2.349 177.152 174.600 0.339 0.000 1.026 139 S CA 0.724 59.100 58.200 0.293 0.000 0.972 139 S CB -0.562 62.899 63.200 0.436 0.000 0.814 139 S HN 0.251 nan 8.310 nan 0.000 0.477 140 L N -0.127 121.372 121.223 0.460 0.000 2.093 140 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 140 L C 2.647 179.841 176.870 0.540 0.000 1.085 140 L CA 1.613 56.769 54.840 0.527 0.000 0.755 140 L CB -0.675 41.809 42.059 0.709 0.000 0.904 140 L HN 0.371 nan 8.230 nan 0.000 0.435 141 Y N 0.977 121.498 120.300 0.368 0.000 2.181 141 Y HA -0.292 4.258 4.550 -0.000 0.000 0.288 141 Y C 2.800 178.825 175.900 0.209 0.000 1.146 141 Y CA 1.677 59.816 58.100 0.065 0.000 1.164 141 Y CB -0.336 38.085 38.460 -0.064 0.000 0.982 141 Y HN -0.015 nan 8.280 nan 0.000 0.515 142 R N 0.335 120.755 120.500 -0.132 0.000 2.081 142 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 142 R C 2.406 178.654 176.300 -0.088 0.000 1.131 142 R CA 1.390 57.425 56.100 -0.109 0.000 0.960 142 R CB -0.623 29.744 30.300 0.112 0.000 0.856 142 R HN 0.475 nan 8.270 nan 0.000 0.436 143 A N 0.234 123.057 122.820 0.005 0.000 1.908 143 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 143 A C 1.927 179.507 177.584 -0.007 0.000 1.181 143 A CA 1.437 53.460 52.037 -0.024 0.000 0.627 143 A CB -1.127 17.856 19.000 -0.028 0.000 0.818 143 A HN 0.756 nan 8.150 nan 0.000 0.445 144 W N 1.873 123.110 121.300 -0.104 0.000 2.338 144 W HA -0.283 4.377 4.660 -0.000 0.000 0.304 144 W C 2.661 179.094 176.519 -0.143 0.000 1.212 144 W CA 2.900 60.187 57.345 -0.097 0.000 1.264 144 W CB -0.262 29.117 29.460 -0.135 0.000 1.142 144 W HN 0.433 nan 8.180 nan 0.000 0.512 145 S N 0.122 115.729 115.700 -0.156 0.000 2.382 145 S HA -0.230 4.240 4.470 -0.000 0.000 0.228 145 S C 1.754 176.179 174.600 -0.291 0.000 1.027 145 S CA 1.540 59.576 58.200 -0.273 0.000 0.991 145 S CB -0.841 62.263 63.200 -0.160 0.000 0.823 145 S HN 0.214 nan 8.310 nan 0.000 0.469 146 I N 3.350 123.788 120.570 -0.221 0.000 2.252 146 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 146 I C 2.951 178.912 176.117 -0.260 0.000 1.102 146 I CA 1.901 63.082 61.300 -0.197 0.000 1.385 146 I CB -2.238 35.675 38.000 -0.146 0.000 1.064 146 I HN 0.608 nan 8.210 nan 0.000 0.414 147 T N -2.049 112.326 114.554 -0.298 0.000 3.007 147 T HA -0.080 4.270 4.350 -0.000 0.000 0.270 147 T C 1.422 175.896 174.700 -0.376 0.000 1.107 147 T CA 1.458 63.382 62.100 -0.293 0.000 1.118 147 T CB -0.806 67.916 68.868 -0.244 0.000 0.889 147 T HN 0.445 nan 8.240 nan 0.000 0.506 148 T N -1.204 113.012 114.554 -0.563 0.000 3.085 148 T HA 0.256 4.606 4.350 -0.000 0.000 0.264 148 T C 0.340 174.624 174.700 -0.693 0.000 1.019 148 T CA -0.264 61.452 62.100 -0.641 0.000 0.910 148 T CB -0.888 67.427 68.868 -0.922 0.000 1.059 148 T HN 0.559 nan 8.240 nan 0.000 0.542 149 N N 1.720 120.127 118.700 -0.488 0.000 2.738 149 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 149 N C -0.942 174.302 175.510 -0.443 0.000 1.047 149 N CA 0.401 53.219 53.050 -0.387 0.000 0.707 149 N CB -1.419 36.879 38.487 -0.316 0.000 0.937 149 N HN 0.621 nan 8.380 nan 0.000 0.545 150 H N -0.646 118.305 119.070 -0.199 0.000 2.492 150 H HA 0.387 4.942 4.556 -0.000 0.000 0.345 150 H C -2.094 173.222 175.328 -0.020 0.000 1.136 150 H CA -1.793 54.199 56.048 -0.094 0.000 1.202 150 H CB 1.199 30.917 29.762 -0.074 0.000 1.524 150 H HN 0.021 nan 8.280 nan 0.000 0.506 151 P HA -0.050 nan 4.420 nan 0.000 0.269 151 P C -0.306 177.140 177.300 0.245 0.000 1.209 151 P CA 0.014 63.215 63.100 0.168 0.000 0.776 151 P CB 0.380 32.167 31.700 0.144 0.000 0.876 152 Y N 2.373 122.754 120.300 0.135 0.000 2.526 152 Y HA 0.029 4.579 4.550 -0.000 0.000 0.330 152 Y C 0.857 176.927 175.900 0.284 0.000 1.156 152 Y CA 0.181 58.406 58.100 0.208 0.000 1.419 152 Y CB 0.190 38.730 38.460 0.133 0.000 1.250 152 Y HN 0.417 nan 8.280 nan 0.000 0.540 153 H N 7.734 126.688 119.070 -0.193 0.000 2.640 153 H HA 0.355 4.911 4.556 -0.000 0.000 0.297 153 H C -0.756 174.433 175.328 -0.231 0.000 1.073 153 H CA -0.870 55.092 56.048 -0.144 0.000 1.305 153 H CB 0.352 30.026 29.762 -0.145 0.000 1.404 153 H HN 0.752 nan 8.280 nan 0.000 0.459 154 R N 4.276 124.602 120.500 -0.290 0.000 2.198 154 R HA 0.074 4.414 4.340 -0.000 0.000 0.339 154 R C -0.008 176.045 176.300 -0.411 0.000 1.020 154 R CA -0.590 55.392 56.100 -0.196 0.000 0.864 154 R CB 1.366 31.717 30.300 0.084 0.000 1.105 154 R HN 0.659 nan 8.270 nan 0.000 0.463 155 E N 0.000 119.871 120.200 -0.548 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 56.232 56.400 -0.280 0.000 0.976 155 E CB 0.000 29.555 29.700 -0.242 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440