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 3a67_1_Y 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 0.000 176.616 176.600 0.026 0.000 0.988 1 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 1 K CB 0.000 32.419 32.500 -0.134 0.000 1.064 2 V N 4.978 124.890 119.914 -0.004 0.000 2.328 2 V HA 0.420 4.540 4.120 0.000 0.000 0.278 2 V C -0.295 175.828 176.094 0.048 0.000 1.021 2 V CA -0.608 61.749 62.300 0.096 0.000 0.838 2 V CB 0.347 32.224 31.823 0.090 0.000 0.999 2 V HN 0.564 nan 8.190 nan 0.000 0.447 3 F N 2.598 122.565 119.950 0.029 0.000 2.450 3 F HA 0.541 5.068 4.527 0.000 0.000 0.339 3 F C 1.334 177.038 175.800 -0.160 0.000 1.146 3 F CA 0.647 58.596 58.000 -0.085 0.000 1.267 3 F CB 0.784 39.679 39.000 -0.174 0.000 1.178 3 F HN 0.543 nan 8.300 nan 0.000 0.585 4 G N 1.674 110.477 108.800 0.006 0.000 2.476 4 G HA2 0.243 4.203 3.960 0.000 0.000 0.286 4 G HA3 0.243 4.203 3.960 0.000 0.000 0.286 4 G C 0.719 175.448 174.900 -0.285 0.000 1.177 4 G CA -0.616 44.443 45.100 -0.069 0.000 0.870 4 G HN 0.768 nan 8.290 nan 0.000 0.528 5 R N -0.031 120.291 120.500 -0.297 0.000 2.082 5 R HA -0.137 4.203 4.340 0.000 0.000 0.234 5 R C 2.335 178.530 176.300 -0.175 0.000 1.136 5 R CA 2.239 58.121 56.100 -0.364 0.000 0.935 5 R CB -0.694 29.646 30.300 0.067 0.000 0.842 5 R HN 0.533 nan 8.270 nan 0.000 0.430 6 c N 0.660 119.226 118.600 -0.057 0.000 2.435 6 c HA -0.032 4.538 4.570 0.000 0.000 0.279 6 c C 2.551 176.635 174.090 -0.011 0.000 1.321 6 c CA 0.805 57.125 56.329 -0.015 0.000 1.752 6 c CB -0.805 41.708 42.510 0.004 0.000 1.959 6 c HN 0.663 nan 8.230 nan 0.000 0.500 7 E N 0.570 120.770 120.200 -0.000 0.000 2.077 7 E HA -0.240 4.110 4.350 0.000 0.000 0.193 7 E C 2.035 178.714 176.600 0.133 0.000 0.989 7 E CA 1.131 57.582 56.400 0.086 0.000 0.800 7 E CB -0.169 29.599 29.700 0.113 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 0.709 121.931 121.223 -0.001 0.000 2.109 8 L HA 0.003 4.343 4.340 0.000 0.000 0.207 8 L C 2.260 179.018 176.870 -0.188 0.000 1.086 8 L CA 1.937 56.607 54.840 -0.284 0.000 0.760 8 L CB -0.634 41.092 42.059 -0.556 0.000 0.910 8 L HN 0.179 nan 8.230 nan 0.000 0.437 9 A N -0.373 122.387 122.820 -0.100 0.000 1.908 9 A HA -0.165 4.155 4.320 0.000 0.000 0.218 9 A C 2.448 180.027 177.584 -0.008 0.000 1.181 9 A CA 1.960 53.984 52.037 -0.022 0.000 0.627 9 A CB -1.164 17.854 19.000 0.029 0.000 0.818 9 A HN 0.552 nan 8.150 nan 0.000 0.445 10 A N -0.325 122.497 122.820 0.004 0.000 1.898 10 A HA 0.206 4.526 4.320 0.000 0.000 0.216 10 A C 2.510 180.111 177.584 0.028 0.000 1.181 10 A CA 2.006 54.056 52.037 0.021 0.000 0.620 10 A CB -0.997 18.022 19.000 0.032 0.000 0.819 10 A HN 1.050 nan 8.150 nan 0.000 0.442 11 A N -0.427 122.413 122.820 0.034 0.000 1.902 11 A HA -0.126 4.194 4.320 0.000 0.000 0.217 11 A C 2.257 179.881 177.584 0.066 0.000 1.181 11 A CA 1.826 53.911 52.037 0.079 0.000 0.623 11 A CB -0.554 18.474 19.000 0.047 0.000 0.818 11 A HN 0.523 nan 8.150 nan 0.000 0.443 12 M N -0.975 118.583 119.600 -0.070 0.000 2.229 12 M HA -0.131 4.349 4.480 0.000 0.000 0.264 12 M C 2.234 178.502 176.300 -0.054 0.000 1.063 12 M CA 1.845 57.079 55.300 -0.109 0.000 1.114 12 M CB -0.263 32.243 32.600 -0.156 0.000 1.387 12 M HN 0.479 nan 8.290 nan 0.000 0.420 13 K N 0.598 120.988 120.400 -0.017 0.000 2.057 13 K HA -0.115 4.205 4.320 0.000 0.000 0.206 13 K C 1.993 178.579 176.600 -0.023 0.000 1.050 13 K CA 1.228 57.511 56.287 -0.007 0.000 0.935 13 K CB 0.073 32.580 32.500 0.012 0.000 0.715 13 K HN 0.229 nan 8.250 nan 0.000 0.439 14 R N -0.584 119.904 120.500 -0.020 0.000 2.148 14 R HA -0.065 4.275 4.340 0.000 0.000 0.227 14 R C 1.109 177.290 176.300 -0.199 0.000 1.103 14 R CA 0.850 56.897 56.100 -0.090 0.000 0.983 14 R CB -0.107 30.142 30.300 -0.085 0.000 0.874 14 R HN 0.372 nan 8.270 nan 0.000 0.451 15 H N -0.447 118.553 119.070 -0.116 0.000 2.610 15 H HA 0.111 4.667 4.556 0.000 0.000 0.302 15 H C 0.707 175.914 175.328 -0.201 0.000 1.063 15 H CA 0.507 56.459 56.048 -0.159 0.000 1.159 15 H CB 0.456 30.098 29.762 -0.200 0.000 1.427 15 H HN 0.405 nan 8.280 nan 0.000 0.553 16 G N 1.539 110.287 108.800 -0.085 0.000 2.273 16 G HA2 -0.268 3.692 3.960 0.000 0.000 0.280 16 G HA3 -0.268 3.692 3.960 0.000 0.000 0.280 16 G C 0.651 175.488 174.900 -0.105 0.000 1.047 16 G CA 0.192 45.248 45.100 -0.073 0.000 0.869 16 G HN 0.476 nan 8.290 nan 0.000 0.502 17 L N -0.651 120.477 121.223 -0.160 0.000 2.818 17 L HA 0.256 4.597 4.340 0.000 0.000 0.243 17 L C 1.895 178.795 176.870 0.050 0.000 1.185 17 L CA 0.312 55.013 54.840 -0.232 0.000 0.988 17 L CB 0.517 42.173 42.059 -0.672 0.000 1.292 17 L HN 0.228 nan 8.230 nan 0.000 0.519 18 D N 1.268 121.715 120.400 0.078 0.000 2.178 18 D HA -0.190 4.450 4.640 0.000 0.000 0.202 18 D C 1.041 177.445 176.300 0.174 0.000 0.974 18 D CA 1.221 55.295 54.000 0.123 0.000 0.841 18 D CB 0.316 41.163 40.800 0.078 0.000 0.953 18 D HN 0.245 nan 8.370 nan 0.000 0.478 19 N N -1.020 117.792 118.700 0.186 0.000 2.605 19 N HA -0.009 4.731 4.740 0.000 0.000 0.265 19 N C -1.803 173.832 175.510 0.208 0.000 1.625 19 N CA -0.490 52.671 53.050 0.186 0.000 0.862 19 N CB -0.621 37.929 38.487 0.106 0.000 1.415 19 N HN -0.007 nan 8.380 nan 0.000 0.513 20 Y N 1.960 122.365 120.300 0.175 0.000 2.393 20 Y HA 0.317 4.868 4.550 0.000 0.000 0.338 20 Y C 0.542 176.590 175.900 0.247 0.000 1.029 20 Y CA 0.032 58.223 58.100 0.152 0.000 1.239 20 Y CB 0.515 39.013 38.460 0.063 0.000 1.170 20 Y HN 0.160 nan 8.280 nan 0.000 0.515 21 R N 4.431 124.720 120.500 -0.352 0.000 3.301 21 R HA -0.217 4.123 4.340 0.000 0.000 0.249 21 R C 1.009 177.302 176.300 -0.011 0.000 0.964 21 R CA 0.965 56.945 56.100 -0.200 0.000 0.653 21 R CB -2.198 27.968 30.300 -0.224 0.000 1.043 21 R HN 1.374 nan 8.270 nan 0.000 0.454 22 G N -1.864 106.912 108.800 -0.039 0.000 2.179 22 G HA2 -0.373 3.587 3.960 0.000 0.000 0.260 22 G HA3 -0.373 3.587 3.960 0.000 0.000 0.260 22 G C -0.294 174.472 174.900 -0.223 0.000 0.977 22 G CA 0.473 45.487 45.100 -0.143 0.000 0.641 22 G HN 0.404 nan 8.290 nan 0.000 0.533 23 Y N 2.095 122.470 120.300 0.125 0.000 2.331 23 Y HA 0.555 5.106 4.550 0.000 0.000 0.338 23 Y C 1.074 177.090 175.900 0.193 0.000 0.976 23 Y CA -0.381 57.788 58.100 0.116 0.000 1.137 23 Y CB 1.534 40.020 38.460 0.044 0.000 1.172 23 Y HN 0.357 nan 8.280 nan 0.000 0.478 24 S N 2.505 118.360 115.700 0.258 0.000 2.584 24 S HA 0.036 4.507 4.470 0.000 0.000 0.270 24 S C 1.142 175.918 174.600 0.293 0.000 1.346 24 S CA -0.764 57.576 58.200 0.233 0.000 1.018 24 S CB 0.874 64.172 63.200 0.164 0.000 0.899 24 S HN 0.770 nan 8.310 nan 0.000 0.542 25 L N 2.777 124.168 121.223 0.280 0.000 2.051 25 L HA 0.011 4.351 4.340 0.000 0.000 0.214 25 L C 2.410 179.441 176.870 0.268 0.000 1.076 25 L CA 2.504 57.528 54.840 0.307 0.000 0.758 25 L CB -1.511 40.663 42.059 0.192 0.000 0.890 25 L HN 1.000 nan 8.230 nan 0.000 0.433 26 G N -0.881 108.054 108.800 0.224 0.000 2.450 26 G HA2 -0.331 3.629 3.960 0.000 0.000 0.220 26 G HA3 -0.331 3.629 3.960 0.000 0.000 0.220 26 G C 1.496 176.497 174.900 0.169 0.000 1.130 26 G CA 0.873 46.121 45.100 0.246 0.000 0.760 26 G HN 0.497 nan 8.290 nan 0.000 0.557 27 N N 0.288 119.044 118.700 0.092 0.000 2.104 27 N HA -0.126 4.614 4.740 0.000 0.000 0.190 27 N C 1.976 177.293 175.510 -0.322 0.000 1.024 27 N CA 1.343 54.359 53.050 -0.056 0.000 0.853 27 N CB -0.321 38.015 38.487 -0.251 0.000 1.008 27 N HN 0.621 nan 8.380 nan 0.000 0.424 28 W N 1.003 122.230 121.300 -0.121 0.000 2.418 28 W HA -0.011 4.649 4.660 0.000 0.000 0.292 28 W C 2.337 178.734 176.519 -0.205 0.000 1.213 28 W CA 0.005 57.191 57.345 -0.265 0.000 1.283 28 W CB -0.674 28.631 29.460 -0.259 0.000 1.119 28 W HN -0.187 nan 8.180 nan 0.000 0.542 29 V N -0.459 119.509 119.914 0.090 0.000 2.379 29 V HA -0.313 3.808 4.120 0.000 0.000 0.245 29 V C 2.170 178.184 176.094 -0.132 0.000 1.044 29 V CA 1.707 64.052 62.300 0.076 0.000 1.036 29 V CB -1.167 30.764 31.823 0.181 0.000 0.664 29 V HN 0.412 nan 8.190 nan 0.000 0.453 30 c N 0.486 118.856 118.600 -0.383 0.000 2.429 30 c HA -0.105 4.465 4.570 0.000 0.000 0.277 30 c C 3.095 176.953 174.090 -0.386 0.000 1.262 30 c CA 0.905 56.710 56.329 -0.873 0.000 1.733 30 c CB -1.192 40.921 42.510 -0.662 0.000 2.010 30 c HN 0.580 nan 8.230 nan 0.000 0.483 31 A N 0.393 123.112 122.820 -0.168 0.000 1.877 31 A HA 0.073 4.393 4.320 0.000 0.000 0.216 31 A C 2.489 179.961 177.584 -0.185 0.000 1.186 31 A CA 2.316 54.279 52.037 -0.123 0.000 0.620 31 A CB -1.219 17.546 19.000 -0.391 0.000 0.822 31 A HN 0.855 nan 8.150 nan 0.000 0.443 32 A N -0.093 122.615 122.820 -0.186 0.000 1.933 32 A HA -0.160 4.160 4.320 0.000 0.000 0.218 32 A C 2.058 179.437 177.584 -0.341 0.000 1.175 32 A CA 2.426 54.389 52.037 -0.123 0.000 0.628 32 A CB -0.420 18.622 19.000 0.069 0.000 0.814 32 A HN 0.492 nan 8.150 nan 0.000 0.444 33 K N -0.449 119.539 120.400 -0.686 0.000 2.009 33 K HA -0.113 4.207 4.320 0.000 0.000 0.210 33 K C 1.250 177.255 176.600 -0.991 0.000 1.049 33 K CA 1.989 57.444 56.287 -1.387 0.000 0.929 33 K CB -0.665 30.834 32.500 -1.669 0.000 0.714 33 K HN 0.378 nan 8.250 nan 0.000 0.440 34 F N 0.915 120.628 119.950 -0.395 0.000 2.664 34 F HA 0.157 4.684 4.527 0.000 0.000 0.296 34 F C 2.054 177.776 175.800 -0.130 0.000 1.125 34 F CA 0.441 58.306 58.000 -0.225 0.000 1.444 34 F CB 0.087 38.978 39.000 -0.182 0.000 1.114 34 F HN 0.067 nan 8.300 nan 0.000 0.576 35 E N -0.278 119.923 120.200 0.001 0.000 2.086 35 E HA -0.044 4.306 4.350 0.000 0.000 0.190 35 E C 1.901 178.505 176.600 0.007 0.000 0.975 35 E CA 1.562 57.992 56.400 0.050 0.000 0.813 35 E CB -0.210 29.538 29.700 0.081 0.000 0.768 35 E HN 0.382 nan 8.360 nan 0.000 0.457 36 S N -0.740 114.921 115.700 -0.064 0.000 2.817 36 S HA 0.101 4.571 4.470 0.000 0.000 0.262 36 S C 0.399 174.940 174.600 -0.098 0.000 1.051 36 S CA 0.176 58.350 58.200 -0.042 0.000 1.185 36 S CB 0.193 63.401 63.200 0.013 0.000 1.152 36 S HN 0.081 nan 8.310 nan 0.000 0.653 37 N N 1.167 119.705 118.700 -0.270 0.000 2.754 37 N HA -0.221 4.519 4.740 0.000 0.000 0.248 37 N C -0.412 174.970 175.510 -0.214 0.000 1.093 37 N CA 0.883 53.699 53.050 -0.391 0.000 0.699 37 N CB -2.418 35.956 38.487 -0.188 0.000 1.016 37 N HN 0.571 nan 8.380 nan 0.000 0.552 38 F N -3.897 116.027 119.950 -0.042 0.000 2.953 38 F HA -0.279 4.248 4.527 0.000 0.000 0.292 38 F C 0.782 176.642 175.800 0.100 0.000 0.747 38 F CA 0.839 58.853 58.000 0.023 0.000 1.222 38 F CB -2.173 36.868 39.000 0.068 0.000 1.457 38 F HN 0.483 nan 8.300 nan 0.000 0.383 39 N N 0.862 119.682 118.700 0.199 0.000 2.439 39 N HA 0.316 5.056 4.740 0.000 0.000 0.249 39 N C 1.119 176.717 175.510 0.146 0.000 1.003 39 N CA 0.546 53.693 53.050 0.160 0.000 0.942 39 N CB 1.077 39.619 38.487 0.092 0.000 1.115 39 N HN 0.198 nan 8.380 nan 0.000 0.505 40 T N 0.564 115.226 114.554 0.180 0.000 2.929 40 T HA -0.115 4.235 4.350 0.000 0.000 0.271 40 T C 0.858 175.627 174.700 0.115 0.000 1.085 40 T CA 1.073 63.265 62.100 0.154 0.000 1.125 40 T CB -0.025 68.955 68.868 0.187 0.000 0.874 40 T HN 0.424 nan 8.240 nan 0.000 0.494 41 Q N 0.805 120.664 119.800 0.097 0.000 2.319 41 Q HA 0.499 4.839 4.340 0.000 0.000 0.202 41 Q C 0.868 176.910 176.000 0.070 0.000 0.896 41 Q CA 0.091 55.944 55.803 0.084 0.000 0.942 41 Q CB 0.022 28.799 28.738 0.065 0.000 1.083 41 Q HN 0.732 nan 8.270 nan 0.000 0.510 42 A N 1.971 124.830 122.820 0.065 0.000 2.511 42 A HA 0.344 4.664 4.320 0.000 0.000 0.242 42 A C 0.471 178.061 177.584 0.011 0.000 1.069 42 A CA 0.442 52.501 52.037 0.036 0.000 0.763 42 A CB 0.036 19.058 19.000 0.036 0.000 1.001 42 A HN 0.260 nan 8.150 nan 0.000 0.498 43 T N -0.312 114.217 114.554 -0.041 0.000 2.916 43 T HA 0.627 4.977 4.350 0.000 0.000 0.305 43 T C -0.982 173.642 174.700 -0.126 0.000 1.119 43 T CA -0.883 61.127 62.100 -0.151 0.000 1.008 43 T CB 1.607 70.343 68.868 -0.220 0.000 1.129 43 T HN 0.701 nan 8.240 nan 0.000 0.480 44 N N 0.497 119.098 118.700 -0.165 0.000 2.519 44 N HA 0.306 5.046 4.740 0.000 0.000 0.291 44 N C -0.940 174.509 175.510 -0.102 0.000 1.107 44 N CA -0.608 52.386 53.050 -0.093 0.000 0.904 44 N CB 1.982 40.446 38.487 -0.038 0.000 1.500 44 N HN 0.787 nan 8.380 nan 0.000 0.510 45 R N 2.994 123.448 120.500 -0.077 0.000 2.389 45 R HA 0.282 4.623 4.340 0.000 0.000 0.295 45 R C -0.625 175.664 176.300 -0.018 0.000 1.075 45 R CA -0.182 55.887 56.100 -0.052 0.000 1.005 45 R CB 0.238 30.517 30.300 -0.035 0.000 0.987 45 R HN 0.586 nan 8.270 nan 0.000 0.452 46 N N 1.753 120.452 118.700 -0.001 0.000 2.485 46 N HA 0.131 4.871 4.740 0.000 0.000 0.280 46 N C 0.516 176.036 175.510 0.017 0.000 1.205 46 N CA -0.509 52.551 53.050 0.017 0.000 0.959 46 N CB 1.462 39.972 38.487 0.039 0.000 1.206 46 N HN 0.503 nan 8.380 nan 0.000 0.545 47 T N 0.256 114.822 114.554 0.020 0.000 2.684 47 T HA -0.173 4.177 4.350 0.000 0.000 0.267 47 T C 0.975 175.683 174.700 0.014 0.000 1.036 47 T CA 1.553 63.662 62.100 0.016 0.000 1.148 47 T CB -0.399 68.480 68.868 0.018 0.000 0.863 47 T HN 0.664 nan 8.240 nan 0.000 0.436 48 D N 0.993 121.406 120.400 0.020 0.000 2.390 48 D HA 0.085 4.725 4.640 0.000 0.000 0.235 48 D C 1.494 177.797 176.300 0.004 0.000 1.040 48 D CA 0.860 54.866 54.000 0.011 0.000 0.923 48 D CB -0.888 39.923 40.800 0.018 0.000 0.886 48 D HN 0.567 nan 8.370 nan 0.000 0.532 49 G N -0.019 108.788 108.800 0.010 0.000 2.176 49 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 49 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 49 G C 0.425 175.339 174.900 0.024 0.000 0.979 49 G CA 0.537 45.643 45.100 0.011 0.000 0.641 49 G HN 0.852 nan 8.290 nan 0.000 0.530 50 S N -0.587 115.133 115.700 0.034 0.000 2.645 50 S HA 0.790 5.260 4.470 0.000 0.000 0.266 50 S C -0.051 174.586 174.600 0.063 0.000 1.258 50 S CA 0.627 58.867 58.200 0.066 0.000 0.990 50 S CB 2.203 65.452 63.200 0.081 0.000 0.967 50 S HN 0.701 nan 8.310 nan 0.000 0.556 51 T N 1.291 115.905 114.554 0.100 0.000 2.912 51 T HA 0.462 4.812 4.350 0.000 0.000 0.299 51 T C -1.723 172.958 174.700 -0.032 0.000 1.052 51 T CA -0.661 61.402 62.100 -0.061 0.000 0.996 51 T CB 1.488 70.192 68.868 -0.273 0.000 1.070 51 T HN 0.624 nan 8.240 nan 0.000 0.465 52 D N 1.587 121.916 120.400 -0.118 0.000 2.198 52 D HA 0.440 5.080 4.640 0.000 0.000 0.245 52 D C -0.928 175.306 176.300 -0.111 0.000 1.079 52 D CA 0.081 54.099 54.000 0.029 0.000 0.854 52 D CB 0.757 41.592 40.800 0.058 0.000 1.148 52 D HN 0.370 nan 8.370 nan 0.000 0.456 53 Y N 0.576 120.939 120.300 0.104 0.000 2.393 53 Y HA 0.542 5.092 4.550 0.000 0.000 0.341 53 Y C 1.163 177.113 175.900 0.085 0.000 0.988 53 Y CA -0.465 57.687 58.100 0.086 0.000 1.078 53 Y CB 2.029 40.537 38.460 0.080 0.000 1.203 53 Y HN 0.616 nan 8.280 nan 0.000 0.453 54 G N 1.811 110.741 108.800 0.218 0.000 2.725 54 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 54 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 54 G C 0.609 175.574 174.900 0.109 0.000 1.357 54 G CA -0.106 45.085 45.100 0.151 0.000 0.866 54 G HN 0.904 nan 8.290 nan 0.000 0.548 55 I N -0.385 120.233 120.570 0.080 0.000 2.423 55 I HA 0.020 4.190 4.170 0.000 0.000 0.254 55 I C 1.870 178.003 176.117 0.028 0.000 1.151 55 I CA 1.539 62.869 61.300 0.050 0.000 1.421 55 I CB -0.146 37.857 38.000 0.005 0.000 1.079 55 I HN 0.375 nan 8.210 nan 0.000 0.431 56 L N 0.595 121.854 121.223 0.059 0.000 2.910 56 L HA 0.202 4.543 4.340 0.000 0.000 0.252 56 L C -0.026 177.025 176.870 0.301 0.000 1.195 56 L CA -0.228 54.671 54.840 0.097 0.000 1.003 56 L CB 0.209 42.295 42.059 0.045 0.000 1.328 56 L HN 0.180 nan 8.230 nan 0.000 0.540 57 Q N 1.362 121.290 119.800 0.213 0.000 2.437 57 Q HA -0.186 4.154 4.340 0.000 0.000 0.354 57 Q C -0.205 175.947 176.000 0.253 0.000 1.402 57 Q CA 1.054 56.985 55.803 0.215 0.000 1.020 57 Q CB -1.514 27.335 28.738 0.185 0.000 1.220 57 Q HN 0.507 nan 8.270 nan 0.000 0.368 58 I N 1.145 121.873 120.570 0.265 0.000 2.441 58 I HA 0.040 4.210 4.170 0.000 0.000 0.287 58 I C 1.076 177.398 176.117 0.343 0.000 1.049 58 I CA -0.302 61.140 61.300 0.238 0.000 1.381 58 I CB 0.620 38.737 38.000 0.195 0.000 1.409 58 I HN 0.170 nan 8.210 nan 0.000 0.523 59 N N 3.254 122.191 118.700 0.395 0.000 2.520 59 N HA 0.005 4.745 4.740 0.000 0.000 0.273 59 N C 1.056 176.809 175.510 0.405 0.000 1.155 59 N CA 0.030 53.328 53.050 0.413 0.000 0.967 59 N CB 0.970 39.708 38.487 0.419 0.000 1.092 59 N HN 0.596 nan 8.380 nan 0.000 0.457 60 S N 2.828 118.729 115.700 0.334 0.000 2.522 60 S HA -0.048 4.423 4.470 0.000 0.000 0.227 60 S C 1.691 176.342 174.600 0.085 0.000 0.986 60 S CA 0.276 58.612 58.200 0.227 0.000 0.929 60 S CB -0.082 63.295 63.200 0.294 0.000 0.769 60 S HN 0.699 nan 8.310 nan 0.000 0.529 61 R N -0.491 120.044 120.500 0.059 0.000 2.100 61 R HA 0.099 4.439 4.340 0.000 0.000 0.220 61 R C 1.128 177.194 176.300 -0.390 0.000 1.091 61 R CA 1.205 57.195 56.100 -0.183 0.000 0.986 61 R CB -0.042 30.108 30.300 -0.250 0.000 0.888 61 R HN 0.573 nan 8.270 nan 0.000 0.444 62 W N -1.971 119.145 121.300 -0.308 0.000 2.866 62 W HA 0.259 4.919 4.660 0.000 0.000 0.258 62 W C 1.225 177.243 176.519 -0.834 0.000 1.183 62 W CA -0.558 56.368 57.345 -0.697 0.000 1.451 62 W CB -0.298 28.486 29.460 -1.126 0.000 0.959 62 W HN 0.023 nan 8.180 nan 0.000 0.622 63 W N -0.021 121.404 121.300 0.207 0.000 2.728 63 W HA 0.209 4.869 4.660 0.000 0.000 0.270 63 W C 0.893 177.444 176.519 0.053 0.000 1.150 63 W CA 0.409 57.819 57.345 0.109 0.000 1.518 63 W CB -0.635 28.874 29.460 0.081 0.000 1.069 63 W HN -0.332 nan 8.180 nan 0.000 0.590 64 c N 0.042 118.778 118.600 0.227 0.000 2.667 64 c HA 0.694 5.265 4.570 0.000 0.000 0.323 64 c C -0.432 173.663 174.090 0.008 0.000 1.214 64 c CA -1.282 55.098 56.329 0.085 0.000 1.721 64 c CB 0.900 43.424 42.510 0.022 0.000 2.275 64 c HN 0.242 nan 8.230 nan 0.000 0.491 65 N N 0.955 119.634 118.700 -0.035 0.000 2.444 65 N HA 0.411 5.151 4.740 0.000 0.000 0.262 65 N C 0.059 175.520 175.510 -0.083 0.000 0.974 65 N CA -0.131 52.891 53.050 -0.047 0.000 0.933 65 N CB 0.937 39.402 38.487 -0.036 0.000 1.137 65 N HN 0.840 nan 8.380 nan 0.000 0.498 66 D N 2.359 122.720 120.400 -0.065 0.000 2.431 66 D HA 0.178 4.819 4.640 0.000 0.000 0.213 66 D C 1.073 177.369 176.300 -0.006 0.000 1.130 66 D CA 0.055 54.018 54.000 -0.062 0.000 0.834 66 D CB -0.452 40.341 40.800 -0.011 0.000 0.985 66 D HN 0.688 nan 8.370 nan 0.000 0.504 67 G N 1.350 110.143 108.800 -0.012 0.000 2.180 67 G HA2 -0.390 3.570 3.960 0.000 0.000 0.263 67 G HA3 -0.390 3.570 3.960 0.000 0.000 0.263 67 G C 0.953 175.856 174.900 0.004 0.000 0.989 67 G CA 0.552 45.647 45.100 -0.007 0.000 0.692 67 G HN 0.494 nan 8.290 nan 0.000 0.526 68 R N -0.706 119.805 120.500 0.020 0.000 2.549 68 R HA 0.193 4.533 4.340 0.000 0.000 0.344 68 R C -0.230 176.080 176.300 0.018 0.000 0.979 68 R CA 0.237 56.352 56.100 0.024 0.000 1.140 68 R CB 0.855 31.183 30.300 0.046 0.000 1.377 68 R HN 0.274 nan 8.270 nan 0.000 0.541 69 T N 1.990 116.548 114.554 0.007 0.000 2.779 69 T HA 0.256 4.606 4.350 0.000 0.000 0.280 69 T C -1.972 172.698 174.700 -0.050 0.000 0.987 69 T CA -1.455 60.638 62.100 -0.012 0.000 0.966 69 T CB 2.322 71.189 68.868 -0.000 0.000 0.933 69 T HN -0.163 nan 8.240 nan 0.000 0.442 70 P HA -0.122 nan 4.420 nan 0.000 0.219 70 P C 1.258 178.490 177.300 -0.114 0.000 0.910 70 P CA 0.777 63.831 63.100 -0.077 0.000 1.033 70 P CB -0.151 31.504 31.700 -0.075 0.000 0.630 71 G N -0.248 108.456 108.800 -0.159 0.000 3.263 71 G HA2 0.115 4.075 3.960 0.000 0.000 0.246 71 G HA3 0.115 4.075 3.960 0.000 0.000 0.246 71 G C 0.263 174.992 174.900 -0.285 0.000 0.982 71 G CA -0.030 44.941 45.100 -0.215 0.000 1.897 71 G HN 0.376 nan 8.290 nan 0.000 0.624 72 S N -0.341 115.233 115.700 -0.210 0.000 2.560 72 S HA 0.187 4.657 4.470 0.000 0.000 0.284 72 S C 1.485 175.956 174.600 -0.214 0.000 1.327 72 S CA -0.157 57.917 58.200 -0.209 0.000 1.055 72 S CB 0.719 63.848 63.200 -0.119 0.000 0.868 72 S HN 0.586 nan 8.310 nan 0.000 0.506 73 R N 2.594 122.949 120.500 -0.241 0.000 2.394 73 R HA 0.245 4.585 4.340 0.000 0.000 0.220 73 R C 0.345 176.574 176.300 -0.118 0.000 0.887 73 R CA 0.209 56.193 56.100 -0.194 0.000 1.034 73 R CB -0.256 29.895 30.300 -0.249 0.000 1.179 73 R HN 0.938 nan 8.270 nan 0.000 0.561 74 N N 1.683 120.326 118.700 -0.096 0.000 2.686 74 N HA -0.194 4.547 4.740 0.000 0.000 0.261 74 N C 0.472 175.990 175.510 0.013 0.000 1.001 74 N CA -0.356 52.682 53.050 -0.021 0.000 0.764 74 N CB -0.441 38.035 38.487 -0.017 0.000 0.898 74 N HN 0.255 nan 8.380 nan 0.000 0.544 75 L N -0.825 120.395 121.223 -0.004 0.000 2.191 75 L HA -0.190 4.150 4.340 0.000 0.000 0.212 75 L C 2.012 179.017 176.870 0.225 0.000 1.103 75 L CA 1.077 55.958 54.840 0.069 0.000 0.769 75 L CB -0.122 41.879 42.059 -0.096 0.000 0.908 75 L HN 0.594 nan 8.230 nan 0.000 0.438 76 c N 0.057 118.823 118.600 0.277 0.000 2.697 76 c HA 0.124 4.694 4.570 0.000 0.000 0.267 76 c C 0.900 175.061 174.090 0.118 0.000 1.278 76 c CA -0.744 55.718 56.329 0.222 0.000 1.708 76 c CB -1.488 41.165 42.510 0.238 0.000 1.860 76 c HN 0.587 nan 8.230 nan 0.000 0.589 77 N N 0.941 119.694 118.700 0.088 0.000 2.699 77 N HA -0.217 4.523 4.740 0.000 0.000 0.256 77 N C -0.764 174.768 175.510 0.036 0.000 0.993 77 N CA 1.006 54.085 53.050 0.048 0.000 0.759 77 N CB -0.895 37.618 38.487 0.043 0.000 0.906 77 N HN 0.568 nan 8.380 nan 0.000 0.541 78 I N -0.503 120.087 120.570 0.034 0.000 2.841 78 I HA 0.398 4.569 4.170 0.000 0.000 0.298 78 I C -2.430 173.679 176.117 -0.012 0.000 1.304 78 I CA -1.996 59.312 61.300 0.013 0.000 1.019 78 I CB 2.565 40.578 38.000 0.021 0.000 1.282 78 I HN -0.165 nan 8.210 nan 0.000 0.432 79 P HA 0.156 nan 4.420 nan 0.000 0.281 79 P C 0.585 177.809 177.300 -0.128 0.000 1.252 79 P CA -0.038 63.019 63.100 -0.071 0.000 0.778 79 P CB 1.007 32.674 31.700 -0.054 0.000 0.895 80 c N 2.134 120.588 118.600 -0.244 0.000 2.403 80 c HA -0.148 4.423 4.570 0.000 0.000 0.282 80 c C 2.965 176.825 174.090 -0.383 0.000 1.297 80 c CA 1.863 57.901 56.329 -0.485 0.000 1.785 80 c CB -1.902 39.914 42.510 -1.156 0.000 1.963 80 c HN 0.709 nan 8.230 nan 0.000 0.507 81 S N 2.005 117.569 115.700 -0.226 0.000 2.383 81 S HA -0.140 4.330 4.470 0.000 0.000 0.229 81 S C 1.978 176.555 174.600 -0.039 0.000 1.030 81 S CA 1.372 59.520 58.200 -0.087 0.000 1.002 81 S CB -0.597 62.578 63.200 -0.042 0.000 0.829 81 S HN 0.666 nan 8.310 nan 0.000 0.467 82 A N 1.668 124.460 122.820 -0.048 0.000 2.070 82 A HA 0.186 4.507 4.320 0.000 0.000 0.220 82 A C 2.085 179.666 177.584 -0.006 0.000 1.159 82 A CA 1.103 53.128 52.037 -0.020 0.000 0.656 82 A CB -0.750 18.237 19.000 -0.021 0.000 0.800 82 A HN 0.603 nan 8.150 nan 0.000 0.453 83 L N -1.263 119.955 121.223 -0.008 0.000 2.591 83 L HA 0.116 4.456 4.340 0.000 0.000 0.228 83 L C 0.784 177.702 176.870 0.080 0.000 1.133 83 L CA -0.099 54.761 54.840 0.034 0.000 0.880 83 L CB -0.013 42.080 42.059 0.055 0.000 1.033 83 L HN 0.199 nan 8.230 nan 0.000 0.450 84 L N -0.812 120.457 121.223 0.077 0.000 2.928 84 L HA 0.241 4.582 4.340 0.000 0.000 0.246 84 L C 0.797 177.712 176.870 0.074 0.000 1.239 84 L CA 0.367 55.269 54.840 0.104 0.000 1.035 84 L CB 0.195 42.334 42.059 0.133 0.000 1.360 84 L HN 0.001 nan 8.230 nan 0.000 0.529 85 S N -2.010 113.725 115.700 0.057 0.000 2.646 85 S HA 0.279 4.749 4.470 0.000 0.000 0.276 85 S C 1.395 176.037 174.600 0.070 0.000 1.222 85 S CA -0.290 57.940 58.200 0.050 0.000 1.014 85 S CB 1.361 64.580 63.200 0.033 0.000 0.991 85 S HN 0.229 nan 8.310 nan 0.000 0.533 86 S N 1.487 117.224 115.700 0.062 0.000 2.481 86 S HA 0.008 4.478 4.470 0.000 0.000 0.231 86 S C 0.316 174.990 174.600 0.125 0.000 0.996 86 S CA 0.353 58.600 58.200 0.079 0.000 0.942 86 S CB -0.251 62.953 63.200 0.007 0.000 0.768 86 S HN 0.783 nan 8.310 nan 0.000 0.520 87 D N 1.782 122.229 120.400 0.078 0.000 2.316 87 D HA 0.104 4.745 4.640 0.000 0.000 0.245 87 D C 1.047 177.349 176.300 0.004 0.000 1.171 87 D CA -0.452 53.587 54.000 0.064 0.000 0.856 87 D CB 0.549 41.376 40.800 0.045 0.000 1.090 87 D HN 0.321 nan 8.370 nan 0.000 0.476 88 I N 0.956 121.474 120.570 -0.086 0.000 3.564 88 I HA -0.036 4.134 4.170 0.000 0.000 0.294 88 I C 1.202 177.109 176.117 -0.350 0.000 1.289 88 I CA -0.145 61.008 61.300 -0.246 0.000 1.325 88 I CB -0.254 37.501 38.000 -0.410 0.000 1.039 88 I HN 0.106 nan 8.210 nan 0.000 0.474 89 T N 2.186 116.586 114.554 -0.257 0.000 2.597 89 T HA -0.280 4.070 4.350 0.000 0.000 0.267 89 T C 2.153 176.794 174.700 -0.099 0.000 1.053 89 T CA 2.431 64.460 62.100 -0.119 0.000 1.165 89 T CB -0.375 68.528 68.868 0.057 0.000 0.863 89 T HN 0.657 nan 8.240 nan 0.000 0.427 90 A N 1.008 123.789 122.820 -0.066 0.000 1.902 90 A HA -0.098 4.223 4.320 0.000 0.000 0.217 90 A C 2.650 180.194 177.584 -0.068 0.000 1.181 90 A CA 2.081 54.089 52.037 -0.048 0.000 0.623 90 A CB -0.916 18.070 19.000 -0.023 0.000 0.818 90 A HN 0.443 nan 8.150 nan 0.000 0.443 91 S N -0.578 115.070 115.700 -0.086 0.000 2.368 91 S HA -0.122 4.348 4.470 0.000 0.000 0.225 91 S C 1.905 176.411 174.600 -0.157 0.000 1.030 91 S CA 1.418 59.567 58.200 -0.084 0.000 0.999 91 S CB -0.406 62.746 63.200 -0.080 0.000 0.844 91 S HN 0.343 nan 8.310 nan 0.000 0.459 92 V N 2.800 122.566 119.914 -0.247 0.000 2.358 92 V HA -0.163 3.958 4.120 0.000 0.000 0.246 92 V C 2.110 178.022 176.094 -0.303 0.000 1.047 92 V CA 1.550 63.640 62.300 -0.350 0.000 1.035 92 V CB -0.822 30.768 31.823 -0.388 0.000 0.658 92 V HN 0.401 nan 8.190 nan 0.000 0.452 93 N N -0.444 118.143 118.700 -0.190 0.000 2.069 93 N HA -0.197 4.543 4.740 0.000 0.000 0.191 93 N C 1.872 177.311 175.510 -0.118 0.000 1.031 93 N CA 1.865 54.830 53.050 -0.141 0.000 0.852 93 N CB -0.948 37.499 38.487 -0.068 0.000 1.018 93 N HN 0.567 nan 8.380 nan 0.000 0.423 94 c N 0.800 119.349 118.600 -0.084 0.000 2.446 94 c HA 0.179 4.749 4.570 0.000 0.000 0.277 94 c C 2.732 176.757 174.090 -0.108 0.000 1.275 94 c CA 0.920 57.219 56.329 -0.050 0.000 1.727 94 c CB -1.266 41.243 42.510 -0.000 0.000 2.010 94 c HN 0.465 nan 8.230 nan 0.000 0.486 95 A N 0.326 123.090 122.820 -0.094 0.000 1.940 95 A HA -0.201 4.119 4.320 0.000 0.000 0.219 95 A C 2.205 179.771 177.584 -0.029 0.000 1.176 95 A CA 1.883 53.947 52.037 0.044 0.000 0.631 95 A CB -0.580 18.367 19.000 -0.089 0.000 0.814 95 A HN 0.773 nan 8.150 nan 0.000 0.446 96 K N -0.581 119.667 120.400 -0.254 0.000 2.097 96 K HA -0.127 4.193 4.320 0.000 0.000 0.205 96 K C 2.171 178.803 176.600 0.053 0.000 1.050 96 K CA 1.523 57.643 56.287 -0.278 0.000 0.938 96 K CB -0.097 32.036 32.500 -0.612 0.000 0.718 96 K HN 0.522 nan 8.250 nan 0.000 0.442 97 K N 1.286 121.686 120.400 -0.000 0.000 2.062 97 K HA -0.053 4.267 4.320 0.000 0.000 0.205 97 K C 1.988 178.585 176.600 -0.004 0.000 1.051 97 K CA 0.842 57.167 56.287 0.063 0.000 0.941 97 K CB 0.034 32.590 32.500 0.093 0.000 0.719 97 K HN 0.010 nan 8.250 nan 0.000 0.440 98 I N 0.504 120.910 120.570 -0.273 0.000 2.127 98 I HA -0.267 3.903 4.170 0.000 0.000 0.241 98 I C 2.227 178.220 176.117 -0.206 0.000 1.075 98 I CA 1.052 61.958 61.300 -0.656 0.000 1.334 98 I CB -0.223 37.100 38.000 -1.128 0.000 1.040 98 I HN 0.051 nan 8.210 nan 0.000 0.405 99 V N -0.110 119.844 119.914 0.066 0.000 3.141 99 V HA -0.154 3.966 4.120 0.000 0.000 0.265 99 V C 2.068 178.289 176.094 0.212 0.000 1.126 99 V CA 1.660 64.081 62.300 0.202 0.000 1.141 99 V CB -0.118 31.970 31.823 0.442 0.000 0.743 99 V HN 0.347 nan 8.190 nan 0.000 0.492 100 S N -0.308 115.508 115.700 0.192 0.000 2.603 100 S HA 0.022 4.492 4.470 0.000 0.000 0.220 100 S C 0.562 175.234 174.600 0.119 0.000 0.967 100 S CA 0.198 58.495 58.200 0.162 0.000 0.920 100 S CB -0.223 63.079 63.200 0.170 0.000 0.773 100 S HN 0.833 nan 8.310 nan 0.000 0.529 101 D N -0.080 120.385 120.400 0.109 0.000 2.312 101 D HA 0.441 5.081 4.640 0.000 0.000 0.248 101 D C 1.498 177.844 176.300 0.076 0.000 1.086 101 D CA 0.018 54.076 54.000 0.097 0.000 0.948 101 D CB 0.779 41.648 40.800 0.114 0.000 1.162 101 D HN -0.000 nan 8.370 nan 0.000 0.446 102 G N 1.333 110.169 108.800 0.060 0.000 2.479 102 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 102 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 102 G C 1.181 176.115 174.900 0.056 0.000 1.115 102 G CA 0.332 45.465 45.100 0.054 0.000 0.757 102 G HN 0.545 nan 8.290 nan 0.000 0.560 103 N N 1.181 119.903 118.700 0.037 0.000 2.512 103 N HA 0.021 4.761 4.740 0.000 0.000 0.183 103 N C 1.887 177.422 175.510 0.042 0.000 1.073 103 N CA 0.881 53.946 53.050 0.025 0.000 0.911 103 N CB 0.016 38.487 38.487 -0.026 0.000 0.964 103 N HN 0.425 nan 8.380 nan 0.000 0.447 104 G N 1.841 110.679 108.800 0.063 0.000 2.614 104 G HA2 -0.362 3.599 3.960 0.000 0.000 0.303 104 G HA3 -0.362 3.599 3.960 0.000 0.000 0.303 104 G C 0.772 175.598 174.900 -0.123 0.000 1.270 104 G CA 0.507 45.662 45.100 0.092 0.000 0.988 104 G HN 0.275 nan 8.290 nan 0.000 0.551 105 M N 1.680 121.010 119.600 -0.450 0.000 2.659 105 M HA 0.042 4.523 4.480 0.000 0.000 0.243 105 M C 1.922 178.027 176.300 -0.324 0.000 1.111 105 M CA 0.428 55.274 55.300 -0.757 0.000 1.070 105 M CB -0.332 30.889 32.600 -2.300 0.000 1.525 105 M HN 0.452 nan 8.290 nan 0.000 0.517 106 N N 1.015 119.703 118.700 -0.019 0.000 2.520 106 N HA -0.066 4.674 4.740 0.000 0.000 0.185 106 N C 1.588 177.121 175.510 0.037 0.000 1.068 106 N CA 0.949 54.121 53.050 0.202 0.000 0.911 106 N CB 0.011 38.600 38.487 0.171 0.000 0.961 106 N HN 0.359 nan 8.380 nan 0.000 0.446 107 A N 0.179 122.891 122.820 -0.180 0.000 2.070 107 A HA -0.097 4.223 4.320 0.000 0.000 0.220 107 A C 0.655 177.976 177.584 -0.439 0.000 1.159 107 A CA 0.474 52.260 52.037 -0.419 0.000 0.656 107 A CB -0.192 18.319 19.000 -0.814 0.000 0.800 107 A HN 0.280 nan 8.150 nan 0.000 0.453 108 W N 0.457 121.722 121.300 -0.058 0.000 2.317 108 W HA 0.380 5.040 4.660 0.000 0.000 0.327 108 W C 0.615 177.204 176.519 0.116 0.000 1.036 108 W CA -0.881 56.469 57.345 0.007 0.000 1.419 108 W CB 0.843 30.269 29.460 -0.057 0.000 1.253 108 W HN -0.005 nan 8.180 nan 0.000 0.392 109 V N 3.628 123.666 119.914 0.206 0.000 2.332 109 V HA -0.338 3.783 4.120 0.000 0.000 0.248 109 V C 2.287 178.462 176.094 0.135 0.000 1.055 109 V CA 2.667 65.053 62.300 0.143 0.000 1.038 109 V CB -0.967 30.904 31.823 0.080 0.000 0.651 109 V HN 0.656 nan 8.190 nan 0.000 0.450 110 A N -0.992 121.929 122.820 0.169 0.000 1.930 110 A HA -0.261 4.059 4.320 0.000 0.000 0.217 110 A C 1.949 179.578 177.584 0.076 0.000 1.175 110 A CA 1.763 53.865 52.037 0.107 0.000 0.627 110 A CB -0.849 18.248 19.000 0.162 0.000 0.815 110 A HN 0.749 nan 8.150 nan 0.000 0.443 111 W N 0.625 121.929 121.300 0.006 0.000 2.355 111 W HA -0.168 4.492 4.660 0.000 0.000 0.309 111 W C 2.348 178.825 176.519 -0.070 0.000 1.206 111 W CA 1.963 59.268 57.345 -0.066 0.000 1.284 111 W CB -0.213 29.190 29.460 -0.094 0.000 1.145 111 W HN 0.271 nan 8.180 nan 0.000 0.502 112 R N 0.207 120.741 120.500 0.057 0.000 2.091 112 R HA -0.187 4.153 4.340 0.000 0.000 0.238 112 R C 1.896 178.020 176.300 -0.294 0.000 1.136 112 R CA 2.225 58.215 56.100 -0.183 0.000 0.959 112 R CB -0.655 29.706 30.300 0.102 0.000 0.856 112 R HN 0.382 nan 8.270 nan 0.000 0.437 113 N N -0.950 117.632 118.700 -0.198 0.000 2.333 113 N HA -0.033 4.708 4.740 0.000 0.000 0.178 113 N C 1.174 176.493 175.510 -0.318 0.000 1.018 113 N CA 0.423 53.346 53.050 -0.213 0.000 0.882 113 N CB 0.297 38.700 38.487 -0.141 0.000 0.984 113 N HN 0.037 nan 8.380 nan 0.000 0.434 114 R N -0.707 119.531 120.500 -0.436 0.000 2.419 114 R HA 0.300 4.640 4.340 0.000 0.000 0.235 114 R C 0.868 176.855 176.300 -0.521 0.000 0.899 114 R CA 0.223 55.946 56.100 -0.628 0.000 1.048 114 R CB -0.101 29.421 30.300 -1.297 0.000 1.182 114 R HN 0.281 nan 8.270 nan 0.000 0.544 115 c N 0.254 118.529 118.600 -0.542 0.000 2.426 115 c HA 0.258 4.828 4.570 0.000 0.000 0.436 115 c C 1.170 174.884 174.090 -0.628 0.000 1.380 115 c CA -0.514 55.513 56.329 -0.504 0.000 2.446 115 c CB 0.320 42.511 42.510 -0.533 0.000 2.794 115 c HN 0.229 nan 8.230 nan 0.000 0.559 116 K N 1.264 120.984 120.400 -1.133 0.000 2.472 116 K HA 0.318 4.638 4.320 0.000 0.000 0.280 116 K C 1.106 177.465 176.600 -0.402 0.000 1.028 116 K CA 1.275 57.012 56.287 -0.917 0.000 1.045 116 K CB -0.207 31.586 32.500 -1.178 0.000 0.902 116 K HN 0.685 nan 8.250 nan 0.000 0.478 117 G N 2.399 111.074 108.800 -0.209 0.000 2.195 117 G HA2 -0.286 3.674 3.960 0.000 0.000 0.246 117 G HA3 -0.286 3.674 3.960 0.000 0.000 0.246 117 G C 0.174 175.028 174.900 -0.077 0.000 0.984 117 G CA 0.488 45.518 45.100 -0.116 0.000 0.633 117 G HN 0.836 nan 8.290 nan 0.000 0.525 118 T N -2.054 112.454 114.554 -0.076 0.000 2.923 118 T HA 0.554 4.905 4.350 0.000 0.000 0.281 118 T C -0.145 174.584 174.700 0.048 0.000 0.995 118 T CA 0.258 62.353 62.100 -0.009 0.000 0.985 118 T CB 2.035 70.914 68.868 0.018 0.000 1.114 118 T HN 0.074 nan 8.240 nan 0.000 0.548 119 D N 1.286 121.727 120.400 0.069 0.000 2.545 119 D HA 0.107 4.747 4.640 0.000 0.000 0.227 119 D C 1.643 178.042 176.300 0.165 0.000 1.150 119 D CA -0.401 53.649 54.000 0.084 0.000 1.046 119 D CB -0.378 40.449 40.800 0.044 0.000 1.098 119 D HN 0.509 nan 8.370 nan 0.000 0.502 120 V N 1.360 121.399 119.914 0.208 0.000 2.594 120 V HA -0.211 3.909 4.120 0.000 0.000 0.253 120 V C 2.051 178.350 176.094 0.342 0.000 1.069 120 V CA 1.168 63.676 62.300 0.347 0.000 1.082 120 V CB -0.803 31.177 31.823 0.262 0.000 0.680 120 V HN 0.285 nan 8.190 nan 0.000 0.469 121 Q N 1.014 120.936 119.800 0.204 0.000 2.364 121 Q HA 0.095 4.435 4.340 0.000 0.000 0.207 121 Q C 2.172 178.249 176.000 0.129 0.000 0.970 121 Q CA 1.479 57.380 55.803 0.164 0.000 0.888 121 Q CB -0.720 28.082 28.738 0.108 0.000 0.951 121 Q HN 0.773 nan 8.270 nan 0.000 0.469 122 A N -1.012 121.857 122.820 0.080 0.000 2.019 122 A HA -0.166 4.154 4.320 0.000 0.000 0.219 122 A C 1.356 178.864 177.584 -0.126 0.000 1.164 122 A CA 1.092 53.090 52.037 -0.065 0.000 0.644 122 A CB -0.939 17.960 19.000 -0.168 0.000 0.805 122 A HN 0.621 nan 8.150 nan 0.000 0.449 123 W N 0.044 121.393 121.300 0.082 0.000 2.825 123 W HA 0.104 4.764 4.660 0.000 0.000 0.243 123 W C 1.603 178.166 176.519 0.073 0.000 1.293 123 W CA 0.879 58.281 57.345 0.095 0.000 1.403 123 W CB -0.125 29.411 29.460 0.127 0.000 1.134 123 W HN 0.529 nan 8.180 nan 0.000 0.666 124 I N -2.927 117.767 120.570 0.207 0.000 4.154 124 I HA 0.354 4.524 4.170 0.000 0.000 0.334 124 I C 0.771 176.932 176.117 0.073 0.000 1.371 124 I CA -0.498 60.886 61.300 0.139 0.000 1.110 124 I CB -0.208 37.874 38.000 0.138 0.000 1.085 124 I HN -0.360 nan 8.210 nan 0.000 0.398 125 R N 1.977 122.503 120.500 0.043 0.000 2.582 125 R HA 0.443 4.783 4.340 0.000 0.000 0.271 125 R C 1.029 177.330 176.300 0.001 0.000 1.078 125 R CA 0.623 56.732 56.100 0.014 0.000 1.127 125 R CB 0.573 30.868 30.300 -0.008 0.000 1.038 125 R HN 0.430 nan 8.270 nan 0.000 0.500 126 G N 0.701 109.502 108.800 0.001 0.000 2.160 126 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 126 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 126 G C -0.248 174.655 174.900 0.005 0.000 1.008 126 G CA -0.027 45.072 45.100 -0.003 0.000 0.724 126 G HN 0.580 nan 8.290 nan 0.000 0.514 127 c N 0.331 118.940 118.600 0.014 0.000 2.561 127 c HA 0.758 5.328 4.570 0.000 0.000 0.319 127 c C 0.436 174.536 174.090 0.017 0.000 1.198 127 c CA -1.493 54.846 56.329 0.017 0.000 1.665 127 c CB 1.673 44.200 42.510 0.027 0.000 2.258 127 c HN 0.453 nan 8.230 nan 0.000 0.493 128 R N 2.633 123.141 120.500 0.014 0.000 2.216 128 R HA 0.608 4.948 4.340 0.000 0.000 0.332 128 R C -0.613 175.697 176.300 0.016 0.000 1.056 128 R CA 0.154 56.261 56.100 0.013 0.000 0.901 128 R CB 0.079 30.385 30.300 0.009 0.000 1.039 128 R HN 0.666 nan 8.270 nan 0.000 0.456 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.020 0.000 0.813 129 L CB 0.000 42.075 42.059 0.026 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502